MODEL 1 REMARK Name = DCSD000001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.012 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.062 A ATOM 4 CL LIG 1 4.186 -2.399 2.850 0.00 0.00 -0.082 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.063 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.062 A ATOM 7 CL LIG 1 -0.593 0.240 2.743 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.012 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.755 -1.100 4.137 0.00 0.00 +0.236 C ATOM 10 O LIG 1 1.754 -2.144 4.788 0.00 0.00 -0.283 OA ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 2 REMARK Name = DCSD000002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.172 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.172 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.044 -2.231 -0.094 0.00 0.00 +0.007 C ATOM 8 C LIG 1 5.257 -2.486 0.446 0.00 0.00 +0.086 C BRANCH 8 9 ATOM 9 C LIG 1 6.400 -3.113 -0.367 0.00 0.00 +0.388 C ATOM 10 O LIG 1 7.493 -3.308 0.234 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 6.097 -3.362 -1.571 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 4 12 ATOM 12 O LIG 1 1.769 -1.104 4.037 0.00 0.00 -0.468 OA ATOM 13 C LIG 1 2.866 -1.731 4.699 0.00 0.00 +0.253 C ENDBRANCH 4 12 BRANCH 5 14 ATOM 14 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.468 OA ATOM 15 C LIG 1 -1.311 0.666 1.790 0.00 0.00 +0.253 C ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 3 REMARK Name = DCSD000003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.229 -0.094 0.00 0.00 +0.007 C ATOM 8 C LIG 1 4.041 -2.616 -1.390 0.00 0.00 +0.086 C BRANCH 8 9 ATOM 9 C LIG 1 5.269 -3.252 -2.058 0.00 0.00 +0.388 C ATOM 10 O LIG 1 5.157 -3.580 -3.272 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 6.267 -3.376 -1.288 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.287 OA ATOM 13 H LIG 1 -0.174 -0.018 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 4 REMARK Name = DCSD000004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.981 -0.252 1.191 0.00 0.00 +0.370 C ATOM 2 C LIG 1 -0.175 0.351 0.881 0.00 0.00 +0.127 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 0.979 -1.633 1.522 0.00 0.00 +0.088 N ATOM 4 O LIG 1 1.391 -1.949 2.648 0.00 0.00 +0.042 OA ATOM 5 O LIG 1 0.563 -2.424 0.663 0.00 0.00 -0.576 OA ENDBRANCH 1 3 BRANCH 2 6 ATOM 6 S LIG 1 -1.731 -0.449 0.904 0.00 0.00 -0.100 S ATOM 7 C LIG 1 -2.217 -0.121 2.615 0.00 0.00 +0.075 C ENDBRANCH 2 6 BRANCH 2 8 ATOM 8 S LIG 1 -0.158 2.066 0.519 0.00 0.00 -0.100 S ATOM 9 C LIG 1 0.115 2.017 -1.269 0.00 0.00 +0.075 C ENDBRANCH 2 8 TORSDOF 3 ENDMDL MODEL 5 REMARK Name = DCSD000005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.925 -0.965 -0.140 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.655 -2.142 0.038 0.00 0.00 -0.004 A ATOM 3 C LIG 1 1.987 -3.268 0.491 0.00 0.00 -0.022 A ATOM 4 C LIG 1 2.564 -4.619 0.785 0.00 0.00 +0.061 C ATOM 5 C LIG 1 1.296 -5.485 0.880 0.00 0.00 +0.178 C ATOM 6 C LIG 1 0.129 -4.556 1.280 0.00 0.00 +0.144 C ATOM 7 C LIG 1 0.618 -3.229 0.779 0.00 0.00 -0.006 A ATOM 8 C LIG 1 -0.112 -2.063 0.609 0.00 0.00 -0.003 A ATOM 9 C LIG 1 0.551 -0.926 0.142 0.00 0.00 -0.000 A ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 -0.084 -4.543 2.704 0.00 0.00 -0.125 NA ATOM 11 H LIG 1 -0.480 -3.723 3.111 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -0.024 -5.408 3.195 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 5 13 ATOM 13 O LIG 1 1.032 -6.048 -0.408 0.00 0.00 -0.221 OA ATOM 14 H LIG 1 0.232 -6.584 -0.310 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 2 ENDMDL MODEL 6 REMARK Name = DCSD000006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 3.159 -0.265 1.546 0.00 0.00 +0.194 C ENDROOT BRANCH 1 5 ATOM 2 C UNK 1 5.511 -2.155 -1.520 0.00 0.00 +0.000 A ATOM 3 C UNK 1 4.749 -1.026 -1.821 0.00 0.00 -0.000 A ATOM 4 C UNK 1 3.986 -0.414 -0.827 0.00 0.00 -0.002 A ATOM 5 C UNK 1 3.986 -0.930 0.469 0.00 0.00 +0.009 A ATOM 6 C UNK 1 4.748 -2.058 0.770 0.00 0.00 -0.002 A ATOM 7 C UNK 1 5.511 -2.671 -0.224 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 O UNK 1 3.998 0.704 2.181 0.00 0.00 -0.217 OA ATOM 9 H UNK 1 4.264 1.326 1.489 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 1 10 ATOM 10 C UNK 1 1.884 0.428 1.018 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 N UNK 1 1.233 1.139 2.102 0.00 0.00 -0.127 NA ATOM 12 H UNK 1 1.804 1.565 2.806 0.00 0.00 +0.000 HD ATOM 13 H UNK 1 0.260 1.360 2.013 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C UNK 1 0.879 -0.524 0.358 0.00 0.00 +0.204 C BRANCH 14 15 ATOM 15 O UNK 1 0.436 -1.528 1.263 0.00 0.00 -0.219 OA ATOM 16 H UNK 1 -0.191 -2.086 0.776 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 7 REMARK Name = DCSD000007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 1.421 0.226 0.00 0.00 +0.028 C ATOM 2 C LIG 1 1.073 0.438 -0.517 0.00 0.00 +0.053 C ATOM 3 C LIG 1 1.026 -0.940 0.178 0.00 0.00 +0.075 C ATOM 4 N LIG 1 -0.341 -1.477 0.248 0.00 0.00 -0.271 NA ATOM 5 C LIG 1 -0.337 -2.811 0.850 0.00 0.00 +0.090 C ATOM 6 C LIG 1 -1.222 -0.577 1.003 0.00 0.00 +0.072 C ATOM 7 C LIG 1 -1.279 0.814 0.363 0.00 0.00 +0.022 C ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 1.210 3.698 0.048 0.00 0.00 -0.002 A ATOM 9 C LIG 1 0.185 2.833 -0.336 0.00 0.00 -0.022 A ATOM 10 C LIG 1 -0.792 3.264 -1.234 0.00 0.00 -0.002 A ATOM 11 C LIG 1 -0.743 4.560 -1.748 0.00 0.00 +0.029 A ATOM 12 C LIG 1 0.282 5.424 -1.365 0.00 0.00 +0.140 A ATOM 13 F LIG 1 0.328 6.669 -1.857 0.00 0.00 -0.204 F ATOM 14 C LIG 1 1.259 4.993 -0.467 0.00 0.00 +0.029 A ENDBRANCH 1 9 BRANCH 2 15 ATOM 15 C LIG 1 0.764 0.299 -2.015 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 1.740 -0.544 -2.589 0.00 0.00 -0.220 OA ATOM 17 H LIG 1 1.533 -0.623 -3.537 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 2 15 TORSDOF 3 ENDMDL MODEL 8 REMARK Name = DCSD000008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LYS A 1 -0.991 0.199 -0.311 0.00 0.00 +0.176 C ATOM 2 N LYS A 1 -0.689 -0.423 0.976 0.00 0.00 -0.208 NA ATOM 3 H LYS A 1 -0.531 -1.422 0.840 0.00 0.00 +0.000 HD ATOM 4 CE LYS A 1 0.517 0.155 1.571 0.00 0.00 +0.089 C ATOM 5 CD LYS A 1 1.726 0.003 0.650 0.00 0.00 +0.019 C ATOM 6 CG LYS A 1 1.453 0.601 -0.727 0.00 0.00 +0.004 C ATOM 7 CB LYS A 1 0.156 0.042 -1.304 0.00 0.00 +0.029 C ENDROOT BRANCH 1 8 ATOM 8 C LYS A 1 -2.173 -0.578 -0.854 0.00 0.00 +0.380 C ATOM 9 OXT LYS A 1 -3.214 0.110 -1.049 0.00 0.00 -0.244 OA ATOM 10 O LYS A 1 -1.969 -1.809 -1.041 0.00 0.00 -0.244 OA ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 9 REMARK Name = DCSD000009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.145 2.470 1.149 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.688 2.621 -0.168 0.00 0.00 -0.020 A ATOM 3 C LIG 1 3.606 2.354 -1.339 0.00 0.00 +0.047 C ATOM 4 C LIG 1 3.954 0.852 -1.572 0.00 0.00 +0.084 C ATOM 5 N LIG 1 4.961 0.626 -2.638 0.00 0.00 -0.269 NA ATOM 6 C LIG 1 6.256 1.235 -2.352 0.00 0.00 +0.090 C ATOM 7 C LIG 1 4.461 1.029 -3.956 0.00 0.00 +0.077 C ATOM 8 C LIG 1 3.210 0.237 -4.358 0.00 0.00 +0.043 C ATOM 9 C LIG 1 2.314 -0.168 -3.215 0.00 0.00 -0.020 A ATOM 10 C LIG 1 1.115 -0.842 -3.488 0.00 0.00 +0.036 A ATOM 11 C LIG 1 0.325 -1.342 -2.451 0.00 0.00 +0.173 A ATOM 12 C LIG 1 0.746 -1.208 -1.127 0.00 0.00 +0.179 A ATOM 13 O LIG 1 0.065 -1.687 -0.026 0.00 0.00 -0.448 OA ATOM 14 C LIG 1 -0.857 -2.695 -0.217 0.00 0.00 +0.179 A ATOM 15 C LIG 1 -0.436 -3.955 -0.655 0.00 0.00 +0.206 A ATOM 16 C LIG 1 -1.372 -4.966 -0.846 0.00 0.00 +0.175 A ATOM 17 C LIG 1 -2.722 -4.722 -0.595 0.00 0.00 +0.036 A ATOM 18 C LIG 1 -3.148 -3.473 -0.117 0.00 0.00 -0.017 A ATOM 19 C LIG 1 -4.622 -3.224 0.068 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -4.934 -1.952 0.859 0.00 0.00 +0.077 C ATOM 21 N LIG 1 -4.079 -0.810 0.514 0.00 0.00 -0.268 NA ATOM 22 C LIG 1 -4.363 -0.294 -0.825 0.00 0.00 +0.090 C ATOM 23 C LIG 1 -2.641 -1.117 0.699 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -2.259 -1.074 2.206 0.00 0.00 +0.047 C ATOM 25 C LIG 1 -2.221 0.330 2.761 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -1.045 1.085 2.654 0.00 0.00 +0.036 A ATOM 27 C LIG 1 -1.003 2.402 3.128 0.00 0.00 +0.179 A ATOM 28 O LIG 1 0.124 3.198 3.070 0.00 0.00 -0.450 OA ATOM 29 C LIG 1 0.952 3.025 1.985 0.00 0.00 +0.145 A ATOM 30 C LIG 1 0.494 3.225 0.681 0.00 0.00 +0.037 A ATOM 31 C LIG 1 -2.126 2.954 3.745 0.00 0.00 +0.173 A ATOM 32 C LIG 1 -3.297 2.205 3.858 0.00 0.00 +0.040 A ATOM 33 C LIG 1 -3.348 0.901 3.364 0.00 0.00 -0.001 A ATOM 34 C LIG 1 -2.207 -2.450 0.099 0.00 0.00 +0.026 A ATOM 35 C LIG 1 1.922 -0.504 -0.847 0.00 0.00 +0.037 A ATOM 36 C LIG 1 2.703 0.037 -1.882 0.00 0.00 -0.008 A ATOM 37 C LIG 1 1.359 3.014 -0.391 0.00 0.00 -0.001 A ATOM 38 C LIG 1 2.281 2.678 2.224 0.00 0.00 +0.037 A ENDROOT BRANCH 11 39 ATOM 39 O LIG 1 -0.863 -1.901 -2.818 0.00 0.00 -0.468 OA ATOM 40 C LIG 1 -1.145 -1.963 -4.215 0.00 0.00 +0.253 C ENDBRANCH 11 39 BRANCH 15 41 ATOM 41 O LIG 1 0.884 -4.216 -0.878 0.00 0.00 -0.465 OA ATOM 42 C LIG 1 1.639 -4.716 0.223 0.00 0.00 +0.253 C ENDBRANCH 15 41 BRANCH 16 43 ATOM 43 O LIG 1 -0.987 -6.196 -1.286 0.00 0.00 -0.468 OA ATOM 44 C LIG 1 -0.967 -6.402 -2.697 0.00 0.00 +0.253 C ENDBRANCH 16 43 BRANCH 31 45 ATOM 45 O LIG 1 -2.100 4.226 4.234 0.00 0.00 -0.468 OA ATOM 46 C LIG 1 -2.489 5.270 3.344 0.00 0.00 +0.253 C ENDBRANCH 31 45 TORSDOF 4 ENDMDL MODEL 10 REMARK Name = DCSD000010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.820 -0.199 -1.066 0.00 0.00 +0.353 C ATOM 2 O LIG 1 1.117 -0.376 -2.247 0.00 0.00 -0.258 OA ATOM 3 N LIG 1 0.969 -1.183 -0.117 0.00 0.00 -0.121 NA ATOM 4 N LIG 1 -0.005 -1.102 0.797 0.00 0.00 -0.223 N ATOM 5 C LIG 1 -0.087 -2.153 1.822 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -0.997 0.155 0.914 0.00 0.00 +0.201 C ATOM 7 S LIG 1 -2.330 0.295 1.939 0.00 0.00 -0.009 S ATOM 8 N LIG 1 -0.675 1.236 0.125 0.00 0.00 -0.178 N ATOM 9 H LIG 1 -1.211 2.093 0.223 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 0.343 1.194 -0.785 0.00 0.00 +0.341 C ATOM 11 O LIG 1 0.845 2.133 -1.382 0.00 0.00 -0.260 OA ENDROOT TORSDOF 0 ENDMDL MODEL 11 REMARK Name = DCSD000011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.534 0.447 -0.960 0.00 0.00 +0.113 C ATOM 2 N LIG 1 0.382 1.211 0.299 0.00 0.00 -0.288 N ATOM 3 C LIG 1 0.337 0.422 1.539 0.00 0.00 +0.110 C ATOM 4 C LIG 1 -0.637 -0.747 1.413 0.00 0.00 +0.094 C ATOM 5 N LIG 1 -0.302 -1.569 0.245 0.00 0.00 -0.268 NA ATOM 6 C LIG 1 -1.173 -2.742 0.177 0.00 0.00 +0.090 C ATOM 7 C LIG 1 -0.431 -0.761 -0.975 0.00 0.00 +0.097 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 -0.238 2.831 -4.473 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -0.929 3.089 -3.289 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -0.679 2.319 -2.153 0.00 0.00 -0.003 A ATOM 11 C LIG 1 0.261 1.289 -2.202 0.00 0.00 -0.003 A ATOM 12 C LIG 1 0.952 1.031 -3.386 0.00 0.00 -0.003 A ATOM 13 C LIG 1 0.702 1.802 -4.521 0.00 0.00 -0.000 A ENDBRANCH 1 11 BRANCH 2 14 ATOM 14 C LIG 1 1.030 2.448 0.464 0.00 0.00 +0.130 A ATOM 15 N LIG 1 2.365 2.495 0.251 0.00 0.00 -0.229 NA ATOM 16 C LIG 1 2.957 3.699 0.417 0.00 0.00 +0.100 A ATOM 17 C LIG 1 2.281 4.852 0.783 0.00 0.00 +0.021 A ATOM 18 C LIG 1 0.910 4.764 0.992 0.00 0.00 +0.003 A ATOM 19 C LIG 1 0.265 3.542 0.832 0.00 0.00 +0.042 A BRANCH 19 20 ATOM 20 C LIG 1 -1.206 3.452 1.057 0.00 0.00 +0.211 C BRANCH 20 21 ATOM 21 O LIG 1 -1.474 3.486 2.454 0.00 0.00 -0.215 OA ATOM 22 H LIG 1 -2.437 3.425 2.555 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 2 14 TORSDOF 4 ENDMDL MODEL 12 REMARK Name = DCSD000012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.105 1.170 -1.257 0.00 0.00 +0.000 C ATOM 2 O LIG 1 0.934 1.995 -0.902 0.00 0.00 +0.000 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.179 1.184 -2.734 0.00 0.00 +0.000 C ATOM 4 O LIG 1 -1.034 0.342 -3.134 0.00 0.00 -0.500 OA ATOM 5 O LIG 1 0.467 2.035 -3.414 0.00 0.00 -0.500 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 -0.638 0.215 -0.349 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 0.189 -0.237 0.864 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -0.646 -1.160 1.754 0.00 0.00 -0.500 C ATOM 9 C LIG 1 1.469 -0.958 0.431 0.00 0.00 -0.500 C ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 3 ENDMDL MODEL 13 REMARK Name = DCSD000013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.015 A ATOM 5 C LIG 1 1.730 -1.087 4.168 0.00 0.00 +0.031 C ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.004 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 3.984 -2.285 2.744 0.00 0.00 +0.387 C ATOM 9 O LIG 1 3.902 -3.538 3.023 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 4.992 -1.562 3.085 0.00 0.00 -0.241 OA ENDBRANCH 3 8 TORSDOF 1 ENDMDL MODEL 14 REMARK Name = DCSD000015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.807 2.850 1.709 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -2.834 3.307 3.027 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -2.129 2.622 4.017 0.00 0.00 +0.069 A ATOM 4 CL LIG 1 -2.208 3.243 5.629 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 -1.397 1.481 3.689 0.00 0.00 +0.082 A ATOM 6 CL LIG 1 -0.512 0.614 4.907 0.00 0.00 -0.080 Cl ATOM 7 C LIG 1 -1.370 1.024 2.371 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -2.075 1.709 1.381 0.00 0.00 +0.015 A ENDROOT BRANCH 7 9 ATOM 9 N LIG 1 -0.646 -0.117 2.004 0.00 0.00 -0.296 N ATOM 10 C LIG 1 -1.341 -1.412 2.063 0.00 0.00 +0.161 C ATOM 11 C LIG 1 -0.341 -2.550 2.206 0.00 0.00 +0.222 C ATOM 12 N LIG 1 0.676 -2.446 1.120 0.00 0.00 +0.451 N ATOM 13 H LIG 1 1.345 -3.224 1.202 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 0.221 -2.563 0.204 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 1.417 -1.153 1.155 0.00 0.00 +0.222 C ATOM 16 C LIG 1 0.428 -0.004 1.010 0.00 0.00 +0.161 C ENDBRANCH 7 9 TORSDOF 1 ENDMDL MODEL 15 REMARK Name = DCSD000016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.021 -1.447 2.742 0.00 0.00 +0.001 A ATOM 2 C LIG 1 4.761 -1.742 2.219 0.00 0.00 +0.014 A ATOM 3 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.044 A ATOM 4 C LIG 1 3.816 0.107 3.453 0.00 0.00 -0.013 A ATOM 5 C LIG 1 2.636 0.943 3.838 0.00 0.00 +0.032 C ATOM 6 C LIG 1 5.075 0.402 3.976 0.00 0.00 -0.025 A ATOM 7 C LIG 1 5.270 1.543 4.919 0.00 0.00 +0.031 C ATOM 8 C LIG 1 6.177 -0.376 3.620 0.00 0.00 -0.004 A ENDROOT BRANCH 3 9 ATOM 9 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.305 N ATOM 10 C LIG 1 1.808 -2.592 2.300 0.00 0.00 +0.110 C ATOM 11 C LIG 1 0.297 -2.549 2.075 0.00 0.00 +0.110 C ATOM 12 N LIG 1 -0.031 -2.023 0.751 0.00 0.00 -0.214 NA ATOM 13 H LIG 1 -1.045 -2.002 0.639 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 0.498 -0.669 0.602 0.00 0.00 +0.110 C ATOM 15 C LIG 1 2.017 -0.642 0.772 0.00 0.00 +0.110 C ENDBRANCH 3 9 TORSDOF 1 ENDMDL MODEL 16 REMARK Name = DCSD000017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.084 -3.914 3.418 0.00 0.00 +0.374 C ATOM 2 N LIG 1 4.065 -3.609 2.675 0.00 0.00 +0.055 NA ATOM 3 N LIG 1 3.919 -2.249 2.726 0.00 0.00 -0.061 N ATOM 4 C LIG 1 4.856 -1.599 3.522 0.00 0.00 +0.280 C ATOM 5 O LIG 1 4.986 -0.411 3.764 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 5.717 -2.708 4.048 0.00 0.00 +0.212 C ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 2.908 -1.569 2.035 0.00 0.00 +0.121 A ATOM 8 C LIG 1 1.568 -1.854 2.299 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 1.105 -3.038 3.471 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 0.562 -1.177 1.611 0.00 0.00 +0.024 A ATOM 11 C LIG 1 0.895 -0.214 0.658 0.00 0.00 +0.059 A ATOM 12 CL LIG 1 -0.347 0.620 -0.193 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 2.234 0.072 0.394 0.00 0.00 +0.024 A ATOM 14 C LIG 1 3.241 -0.606 1.082 0.00 0.00 +0.077 A ATOM 15 CL LIG 1 4.885 -0.218 0.717 0.00 0.00 -0.081 Cl ENDBRANCH 3 7 BRANCH 1 16 ATOM 16 N LIG 1 5.598 -5.154 3.663 0.00 0.00 -0.006 N ATOM 17 H LIG 1 6.401 -5.166 4.275 0.00 0.00 +0.000 HD BRANCH 16 21 ATOM 18 C LIG 1 4.216 -8.829 2.200 0.00 0.00 +0.076 A ATOM 19 C LIG 1 3.329 -7.772 2.405 0.00 0.00 +0.294 A ATOM 20 C LIG 1 3.799 -6.552 2.893 0.00 0.00 +0.120 A ATOM 21 C LIG 1 5.156 -6.390 3.175 0.00 0.00 +0.200 A ATOM 22 C LIG 1 6.042 -7.448 2.971 0.00 0.00 +0.099 A ATOM 23 CL LIG 1 7.729 -7.290 3.306 0.00 0.00 -0.079 Cl ATOM 24 C LIG 1 5.572 -8.667 2.483 0.00 0.00 +0.021 A BRANCH 19 25 ATOM 25 N LIG 1 1.949 -7.937 2.117 0.00 0.00 +0.081 N ATOM 26 O LIG 1 1.168 -6.973 2.308 0.00 0.00 +0.042 OA ATOM 27 O LIG 1 1.547 -9.042 1.679 0.00 0.00 -0.576 OA ENDBRANCH 19 25 ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 4 ENDMDL MODEL 17 REMARK Name = DCSD000018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.987 1.743 4.371 0.00 0.00 +0.378 C ATOM 2 N LIG 1 -2.264 1.805 4.146 0.00 0.00 +0.055 NA ATOM 3 N LIG 1 -2.835 2.535 5.163 0.00 0.00 -0.061 N ATOM 4 C LIG 1 -1.910 2.984 6.113 0.00 0.00 +0.280 C ATOM 5 O LIG 1 -2.095 3.646 7.120 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 -0.590 2.466 5.625 0.00 0.00 +0.212 C ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -4.204 2.751 5.160 0.00 0.00 +0.121 A ATOM 8 C LIG 1 -5.081 1.667 5.196 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 -4.509 0.036 5.247 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -6.459 1.884 5.193 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -6.960 3.186 5.154 0.00 0.00 +0.059 A ATOM 12 CL LIG 1 -8.660 3.454 5.148 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -6.082 4.270 5.118 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -4.705 4.052 5.121 0.00 0.00 +0.077 A ATOM 15 CL LIG 1 -3.659 5.428 5.072 0.00 0.00 -0.081 Cl ENDBRANCH 3 7 BRANCH 1 18 ATOM 16 C LIG 1 -0.357 0.416 2.415 0.00 0.00 +0.376 C ATOM 17 O LIG 1 -1.511 0.316 1.963 0.00 0.00 -0.238 OA ATOM 18 N LIG 1 -0.064 1.113 3.600 0.00 0.00 +0.035 N ATOM 19 H LIG 1 0.903 1.162 3.907 0.00 0.00 +0.000 HD BRANCH 16 24 ATOM 20 C LIG 1 2.996 -1.102 1.716 0.00 0.00 +0.006 A ATOM 21 C LIG 1 2.923 -1.299 0.337 0.00 0.00 +0.075 A ATOM 22 C LIG 1 1.771 -0.932 -0.359 0.00 0.00 +0.290 A ATOM 23 C LIG 1 0.693 -0.368 0.323 0.00 0.00 +0.082 A ATOM 24 C LIG 1 0.767 -0.172 1.702 0.00 0.00 +0.088 A ATOM 25 C LIG 1 1.919 -0.539 2.399 0.00 0.00 +0.007 A BRANCH 22 26 ATOM 26 N LIG 1 1.697 -1.132 -1.763 0.00 0.00 +0.081 N ATOM 27 O LIG 1 0.652 -0.795 -2.371 0.00 0.00 +0.042 OA ATOM 28 O LIG 1 2.678 -1.641 -2.358 0.00 0.00 -0.576 OA ENDBRANCH 22 26 ENDBRANCH 16 24 ENDBRANCH 1 18 TORSDOF 4 ENDMDL MODEL 18 REMARK Name = DCSD000019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.937 -0.815 -0.045 0.00 0.00 +0.024 A ATOM 2 C LIG 1 2.944 -1.493 0.643 0.00 0.00 +0.077 A ATOM 3 CL LIG 1 4.213 -2.225 -0.275 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 2.908 -1.569 2.035 0.00 0.00 +0.121 A ATOM 5 C LIG 1 1.865 -0.967 2.739 0.00 0.00 +0.077 A ATOM 6 CL LIG 1 1.777 -1.032 4.464 0.00 0.00 -0.081 Cl ATOM 7 C LIG 1 0.858 -0.289 2.051 0.00 0.00 +0.024 A ATOM 8 C LIG 1 0.894 -0.213 0.659 0.00 0.00 +0.059 A ATOM 9 CL LIG 1 -0.349 0.620 -0.190 0.00 0.00 -0.082 Cl ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 3.919 -2.249 2.726 0.00 0.00 -0.061 N ATOM 11 N LIG 1 3.669 -3.327 3.531 0.00 0.00 +0.059 NA ATOM 12 C LIG 1 4.808 -3.718 4.016 0.00 0.00 +0.423 C ATOM 13 C LIG 1 5.954 -2.876 3.537 0.00 0.00 +0.217 C ATOM 14 C LIG 1 5.259 -1.885 2.651 0.00 0.00 +0.280 C ATOM 15 O LIG 1 5.790 -0.982 2.027 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 N LIG 1 5.041 -4.758 4.867 0.00 0.00 +0.214 N ATOM 17 H LIG 1 4.267 -5.306 5.175 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 5.978 -4.938 5.155 0.00 0.00 +0.000 HD ENDBRANCH 12 16 ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 19 REMARK Name = DCSD000020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.433 -8.293 1.149 0.00 0.00 -0.061 N ATOM 2 N LIG 1 3.129 -7.287 1.762 0.00 0.00 +0.055 NA ATOM 3 C LIG 1 4.138 -7.832 2.369 0.00 0.00 +0.378 C ATOM 4 C LIG 1 4.180 -9.321 2.188 0.00 0.00 +0.212 C ATOM 5 C LIG 1 2.970 -9.562 1.336 0.00 0.00 +0.280 C ATOM 6 O LIG 1 2.584 -10.643 0.924 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -1.094 -8.195 0.045 0.00 0.00 +0.024 A ATOM 8 C LIG 1 0.050 -8.515 0.776 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 -0.112 -9.588 2.121 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 1.283 -7.971 0.415 0.00 0.00 +0.121 A ATOM 11 C LIG 1 1.372 -7.107 -0.676 0.00 0.00 +0.077 A ATOM 12 CL LIG 1 2.877 -6.409 -1.162 0.00 0.00 -0.081 Cl ATOM 13 C LIG 1 0.228 -6.786 -1.406 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -1.005 -7.330 -1.046 0.00 0.00 +0.059 A ATOM 15 CL LIG 1 -2.417 -6.932 -1.946 0.00 0.00 -0.082 Cl ENDBRANCH 1 10 BRANCH 3 16 ATOM 16 N LIG 1 5.076 -7.189 3.095 0.00 0.00 +0.035 N ATOM 17 H LIG 1 5.819 -7.744 3.521 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 5.089 -5.808 3.297 0.00 0.00 +0.376 C ATOM 19 O LIG 1 4.265 -5.017 2.850 0.00 0.00 -0.238 OA BRANCH 18 20 ATOM 20 C LIG 1 6.239 -5.377 4.137 0.00 0.00 +0.089 C ATOM 21 C LIG 1 6.412 -4.086 4.435 0.00 0.00 +0.007 C ENDBRANCH 18 20 ENDBRANCH 3 16 TORSDOF 3 ENDMDL MODEL 20 REMARK Name = DCSD000021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.598 0.574 1.450 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.603 0.891 1.809 0.00 0.00 +0.091 C ATOM 3 C LIG 1 -1.789 0.713 0.918 0.00 0.00 +0.136 C ATOM 4 C LIG 1 -1.534 0.223 -0.471 0.00 0.00 +0.206 C ATOM 5 O LIG 1 -2.428 0.098 -1.301 0.00 0.00 -0.286 OA ATOM 6 C LIG 1 -0.148 -0.135 -0.788 0.00 0.00 +0.076 A ATOM 7 C LIG 1 0.162 -0.678 -2.038 0.00 0.00 +0.038 A ATOM 8 C LIG 1 1.466 -1.059 -2.316 0.00 0.00 +0.169 A ATOM 9 F LIG 1 1.786 -1.567 -3.512 0.00 0.00 -0.202 F ATOM 10 C LIG 1 2.409 -0.887 -1.322 0.00 0.00 +0.167 A ATOM 11 CL LIG 1 4.048 -1.335 -1.557 0.00 0.00 -0.059 Cl ATOM 12 N LIG 1 2.136 -0.364 -0.105 0.00 0.00 -0.214 NA ATOM 13 C LIG 1 0.862 0.028 0.153 0.00 0.00 +0.152 A ENDROOT BRANCH 1 15 ATOM 14 C LIG 1 2.672 1.700 2.099 0.00 0.00 +0.022 A ATOM 15 C LIG 1 1.636 0.820 2.409 0.00 0.00 +0.093 A ATOM 16 C LIG 1 1.611 0.183 3.650 0.00 0.00 +0.158 A ATOM 17 F LIG 1 0.622 -0.667 3.966 0.00 0.00 -0.203 F ATOM 18 C LIG 1 2.622 0.426 4.580 0.00 0.00 +0.061 A ATOM 19 C LIG 1 3.658 1.306 4.269 0.00 0.00 +0.142 A ATOM 20 F LIG 1 4.630 1.538 5.160 0.00 0.00 -0.204 F ATOM 21 C LIG 1 3.683 1.943 3.028 0.00 0.00 +0.031 A ENDBRANCH 1 15 BRANCH 3 22 ATOM 22 C LIG 1 -2.764 -0.223 1.604 0.00 0.00 +0.392 C ATOM 23 O LIG 1 -3.869 0.301 1.921 0.00 0.00 -0.240 OA ATOM 24 O LIG 1 -2.351 -1.404 1.771 0.00 0.00 -0.240 OA ENDBRANCH 3 22 TORSDOF 2 ENDMDL MODEL 21 REMARK Name = DCSD000022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.524 -3.602 1.563 0.00 0.00 +0.221 A ATOM 2 N LIG 1 3.205 -3.463 1.906 0.00 0.00 -0.206 N ATOM 3 N LIG 1 2.679 -4.756 1.601 0.00 0.00 -0.043 N ATOM 4 H LIG 1 1.720 -5.054 1.720 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 3.632 -5.588 1.115 0.00 0.00 -0.022 NA ATOM 6 N LIG 1 4.787 -4.882 1.085 0.00 0.00 -0.101 NA ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 5.743 -2.367 1.694 0.00 0.00 -0.008 S ATOM 8 H LIG 1 6.800 -3.060 1.229 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 C LIG 1 2.471 -2.300 2.453 0.00 0.00 +0.149 C BRANCH 9 10 ATOM 10 C LIG 1 1.657 -1.654 1.340 0.00 0.00 +0.099 C BRANCH 10 11 ATOM 11 N LIG 1 0.901 -0.517 1.864 0.00 0.00 -0.269 NA ATOM 12 C LIG 1 1.768 0.653 2.000 0.00 0.00 +0.090 C ATOM 13 C LIG 1 -0.235 -0.214 0.995 0.00 0.00 +0.090 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 22 REMARK Name = DCSD000023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.019 -1.448 2.761 0.00 0.00 +0.002 A ATOM 2 C LIG 1 4.763 -1.748 2.235 0.00 0.00 +0.018 A ATOM 3 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.082 A ATOM 4 C LIG 1 3.812 0.117 3.441 0.00 0.00 +0.152 A ATOM 5 C LIG 1 5.069 0.416 3.968 0.00 0.00 +0.038 A ATOM 6 C LIG 1 6.172 -0.366 3.628 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.302 N ATOM 8 C LIG 1 2.076 -2.671 1.720 0.00 0.00 +0.110 C ATOM 9 C LIG 1 0.561 -2.858 1.636 0.00 0.00 +0.110 C ATOM 10 N LIG 1 -0.046 -1.900 0.714 0.00 0.00 -0.214 NA ATOM 11 H LIG 1 -1.055 -2.050 0.690 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.228 -0.534 1.156 0.00 0.00 +0.110 C ATOM 13 C LIG 1 1.730 -0.260 1.220 0.00 0.00 +0.110 C ENDBRANCH 3 7 BRANCH 4 14 ATOM 14 O LIG 1 2.747 0.894 3.786 0.00 0.00 -0.470 OA ATOM 15 C LIG 1 2.007 0.502 4.941 0.00 0.00 +0.253 C ENDBRANCH 4 14 TORSDOF 2 ENDMDL MODEL 23 REMARK Name = DCSD000024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.979 0.358 2.878 0.00 0.00 +0.018 A ATOM 2 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.048 A ATOM 3 C LIG 1 4.590 -1.978 2.805 0.00 0.00 +0.018 A ATOM 4 C LIG 1 5.841 -1.667 3.340 0.00 0.00 +0.038 A ATOM 5 C LIG 1 6.160 -0.344 3.643 0.00 0.00 +0.139 A ATOM 6 C LIG 1 5.229 0.669 3.412 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.304 N ATOM 8 C LIG 1 1.796 -2.581 2.324 0.00 0.00 +0.110 C ATOM 9 C LIG 1 0.286 -2.530 2.090 0.00 0.00 +0.110 C ATOM 10 N LIG 1 -0.031 -2.028 0.754 0.00 0.00 -0.214 NA ATOM 11 H LIG 1 -1.044 -2.001 0.636 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.511 -0.682 0.580 0.00 0.00 +0.110 C ATOM 13 C LIG 1 2.029 -0.665 0.757 0.00 0.00 +0.110 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 O LIG 1 7.380 -0.041 4.164 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 8.284 -1.124 4.375 0.00 0.00 +0.253 C ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 24 REMARK Name = DCSD000025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.004 -0.813 1.119 0.00 0.00 +0.048 C ATOM 2 C LIG 1 -0.060 0.406 1.268 0.00 0.00 +0.048 C ATOM 3 N LIG 1 0.154 1.105 -0.032 0.00 0.00 -0.276 NA ATOM 4 C LIG 1 1.054 2.261 0.059 0.00 0.00 +0.089 C ATOM 5 C LIG 1 0.360 0.277 -1.256 0.00 0.00 +0.048 C ATOM 6 C LIG 1 1.811 -0.220 -1.451 0.00 0.00 +0.016 C ATOM 7 C LIG 1 0.004 1.125 -2.509 0.00 0.00 +0.016 C ATOM 8 C LIG 1 -0.601 -0.937 -1.300 0.00 0.00 +0.048 C ATOM 9 C LIG 1 1.241 -0.044 1.971 0.00 0.00 +0.016 C ATOM 10 C LIG 1 -0.790 1.368 2.248 0.00 0.00 +0.016 C ATOM 11 C LIG 1 -0.604 -1.741 -0.013 0.00 0.00 +0.155 C ENDROOT BRANCH 11 12 ATOM 12 O LIG 1 -1.566 -2.787 -0.105 0.00 0.00 -0.223 OA ATOM 13 H LIG 1 -1.284 -3.360 -0.834 0.00 0.00 +0.000 HD ENDBRANCH 11 12 TORSDOF 1 ENDMDL MODEL 25 REMARK Name = DCSD000026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.575 0.312 1.622 0.00 0.00 +0.023 C ATOM 2 C LIG 1 0.692 0.319 0.163 0.00 0.00 +0.124 C ATOM 3 N LIG 1 1.651 0.729 -0.602 0.00 0.00 -0.127 NA ATOM 4 N LIG 1 1.188 0.477 -1.947 0.00 0.00 -0.042 NA ATOM 5 N LIG 1 0.032 -0.048 -1.946 0.00 0.00 -0.127 NA ATOM 6 C LIG 1 -0.379 -0.193 -0.662 0.00 0.00 +0.124 C ATOM 7 C LIG 1 -1.499 -0.683 -0.135 0.00 0.00 +0.023 C ATOM 8 C LIG 1 -1.708 -0.731 1.354 0.00 0.00 +0.002 C ATOM 9 C LIG 1 -0.552 -0.182 2.154 0.00 0.00 +0.002 C ENDROOT TORSDOF 0 ENDMDL MODEL 26 REMARK Name = DCSD000027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.211 2.522 -0.670 0.00 0.00 -0.249 N ATOM 2 C LIG 1 1.433 1.215 -1.264 0.00 0.00 +0.210 C ATOM 3 C LIG 1 0.477 1.181 -2.457 0.00 0.00 +0.210 C ATOM 4 N LIG 1 -0.392 2.327 -2.247 0.00 0.00 -0.249 N ATOM 5 C LIG 1 0.081 3.163 -1.216 0.00 0.00 +0.308 C ATOM 6 O LIG 1 -0.395 4.235 -0.864 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.319 1.326 -3.711 0.00 0.00 +0.385 C ATOM 8 O LIG 1 1.171 0.401 -4.558 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 2.058 2.348 -3.748 0.00 0.00 -0.244 OA ENDBRANCH 3 7 BRANCH 2 10 ATOM 10 C LIG 1 1.027 0.088 -0.333 0.00 0.00 +0.385 C ATOM 11 O LIG 1 1.950 -0.729 -0.058 0.00 0.00 -0.244 OA ATOM 12 O LIG 1 -0.176 0.110 0.047 0.00 0.00 -0.244 OA ENDBRANCH 2 10 BRANCH 1 13 ATOM 13 C LIG 1 2.050 3.097 0.360 0.00 0.00 +0.122 C BRANCH 13 17 ATOM 14 C LIG 1 5.192 5.510 -1.288 0.00 0.00 +0.000 A ATOM 15 C LIG 1 3.961 6.086 -0.974 0.00 0.00 -0.000 A ATOM 16 C LIG 1 2.940 5.302 -0.438 0.00 0.00 -0.003 A ATOM 17 C LIG 1 3.150 3.941 -0.216 0.00 0.00 -0.002 A ATOM 18 C LIG 1 4.381 3.364 -0.530 0.00 0.00 -0.003 A ATOM 19 C LIG 1 5.402 4.149 -1.066 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 1 13 BRANCH 4 20 ATOM 20 C LIG 1 -1.598 2.579 -3.006 0.00 0.00 +0.122 C BRANCH 20 21 ATOM 21 C LIG 1 -2.811 1.990 -2.346 0.00 0.00 -0.002 A ATOM 22 C LIG 1 -3.542 2.745 -1.430 0.00 0.00 -0.003 A ATOM 23 C LIG 1 -4.669 2.198 -0.817 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -5.064 0.894 -1.119 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.333 0.139 -2.036 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -3.206 0.687 -2.649 0.00 0.00 -0.003 A ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 6 ENDMDL MODEL 27 REMARK Name = DCSD000028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.007 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.080 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.013 A ATOM 4 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.080 A ATOM 5 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.007 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.007 A ATOM 7 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.080 A ATOM 8 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.013 A ATOM 9 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.080 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.007 A ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -1.038 -4.331 1.047 0.00 0.00 +0.388 C ATOM 12 O LIG 1 -1.079 -4.569 2.308 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 -1.818 -4.903 0.201 0.00 0.00 -0.241 OA ENDBRANCH 2 11 BRANCH 4 14 ATOM 14 C LIG 1 0.923 -6.160 0.648 0.00 0.00 +0.388 C ATOM 15 O LIG 1 0.221 -6.804 -0.213 0.00 0.00 -0.241 OA ATOM 16 O LIG 1 0.961 -6.472 1.894 0.00 0.00 -0.241 OA ENDBRANCH 4 14 BRANCH 7 17 ATOM 17 C LIG 1 4.411 -2.012 -1.228 0.00 0.00 +0.388 C ATOM 18 O LIG 1 5.190 -1.441 -0.381 0.00 0.00 -0.241 OA ATOM 19 O LIG 1 4.452 -1.774 -2.489 0.00 0.00 -0.241 OA ENDBRANCH 7 17 BRANCH 9 20 ATOM 20 C LIG 1 2.450 -0.184 -0.828 0.00 0.00 +0.388 C ATOM 21 O LIG 1 2.414 0.129 -2.074 0.00 0.00 -0.241 OA ATOM 22 O LIG 1 3.151 0.461 0.034 0.00 0.00 -0.241 OA ENDBRANCH 9 20 TORSDOF 4 ENDMDL MODEL 28 REMARK Name = DCSD000029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.130 0.085 0.308 0.00 0.00 +0.003 A ATOM 2 C LIG 1 3.190 0.795 0.875 0.00 0.00 +0.040 A ATOM 3 C LIG 1 2.939 1.974 1.576 0.00 0.00 +0.172 A ATOM 4 O LIG 1 4.022 2.637 2.091 0.00 0.00 -0.468 OA ATOM 5 C LIG 1 3.694 3.977 2.472 0.00 0.00 +0.261 C ATOM 6 C LIG 1 2.399 3.988 3.262 0.00 0.00 +0.311 C ATOM 7 O LIG 1 1.312 3.559 2.443 0.00 0.00 -0.461 OA ATOM 8 C LIG 1 1.626 2.427 1.737 0.00 0.00 +0.173 A ATOM 9 C LIG 1 0.569 1.724 1.159 0.00 0.00 +0.040 A ATOM 10 C LIG 1 0.822 0.552 0.446 0.00 0.00 +0.003 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.038 5.375 3.679 0.00 0.00 +0.408 C ATOM 12 O LIG 1 1.856 5.524 4.920 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 1.960 6.217 2.742 0.00 0.00 -0.241 OA ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 29 REMARK Name = DCSD000030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.083 5.625 -6.891 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.564 5.657 -5.598 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -0.865 4.653 -4.649 0.00 0.00 +0.018 A ATOM 4 C LIG 1 -0.329 4.867 -3.301 0.00 0.00 +0.038 C ATOM 5 C LIG 1 -0.216 4.041 -2.251 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.601 2.614 -2.163 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -1.497 1.966 -3.030 0.00 0.00 +0.073 A ATOM 8 N LIG 1 -2.043 2.508 -4.207 0.00 0.00 -0.212 N ATOM 9 H LIG 1 -2.778 1.929 -4.607 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.849 0.617 -2.762 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -1.327 -0.089 -1.684 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -0.426 0.535 -0.843 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.072 1.864 -1.080 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -1.710 3.603 -5.019 0.00 0.00 +0.070 A ATOM 15 C LIG 1 -2.232 3.595 -6.335 0.00 0.00 +0.017 A ATOM 16 C LIG 1 -1.925 4.590 -7.260 0.00 0.00 +0.001 A ENDROOT BRANCH 5 17 ATOM 17 O LIG 1 0.316 4.547 -1.065 0.00 0.00 -0.471 OA ATOM 18 C LIG 1 -0.674 5.082 -0.230 0.00 0.00 +0.253 C ENDBRANCH 5 17 TORSDOF 1 ENDMDL MODEL 30 REMARK Name = DCSD000031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.231 -4.669 5.137 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.902 -4.254 5.185 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.101 -4.253 4.028 0.00 0.00 +0.017 A ATOM 4 C LIG 1 0.687 -3.904 4.197 0.00 0.00 +0.038 C ATOM 5 C LIG 1 -0.060 -3.235 3.308 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.448 -2.728 2.022 0.00 0.00 +0.048 A ATOM 7 C LIG 1 1.322 -3.468 1.201 0.00 0.00 +0.062 A ATOM 8 N LIG 1 1.875 -4.734 1.594 0.00 0.00 -0.219 N ATOM 9 C LIG 1 1.940 -5.859 0.736 0.00 0.00 +0.350 C ATOM 10 O LIG 1 2.558 -6.899 0.980 0.00 0.00 -0.248 OA ATOM 11 N LIG 1 1.156 -5.779 -0.404 0.00 0.00 -0.069 N ATOM 12 H LIG 1 1.110 -6.514 -1.101 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.600 -4.943 -0.548 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 1.709 -2.930 -0.045 0.00 0.00 +0.015 A ATOM 15 C LIG 1 1.236 -1.692 -0.477 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.371 -0.966 0.329 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -0.020 -1.480 1.565 0.00 0.00 +0.004 A ATOM 18 C LIG 1 2.644 -4.700 2.809 0.00 0.00 +0.060 A ATOM 19 C LIG 1 3.988 -5.123 2.783 0.00 0.00 +0.015 A ATOM 20 C LIG 1 4.774 -5.104 3.936 0.00 0.00 +0.001 A ENDROOT BRANCH 5 21 ATOM 21 O LIG 1 -1.388 -2.942 3.561 0.00 0.00 -0.471 OA ATOM 22 C LIG 1 -2.259 -3.936 3.082 0.00 0.00 +0.253 C ENDBRANCH 5 21 TORSDOF 1 ENDMDL MODEL 31 REMARK Name = DCSD000032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.917 2.563 -4.594 0.00 0.00 +0.000 C ATOM 2 C LIG 1 1.274 2.988 -3.208 0.00 0.00 +0.000 C ATOM 3 C LIG 1 0.063 3.607 -2.489 0.00 0.00 +0.000 C ATOM 4 O LIG 1 -0.898 2.594 -2.116 0.00 0.00 +0.000 OA ATOM 5 C LIG 1 -1.270 2.761 -0.733 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -2.785 2.651 -0.599 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -0.761 4.140 -0.331 0.00 0.00 +0.000 C ATOM 8 O LIG 1 -0.519 4.618 -3.327 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 -1.004 4.176 -4.612 0.00 0.00 +0.000 C ATOM 10 O LIG 1 -2.320 3.600 -4.531 0.00 0.00 +0.000 OA ATOM 11 C LIG 1 -3.336 4.492 -4.063 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.489 5.706 -4.996 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.561 6.700 -4.529 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -2.128 6.399 -5.133 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -1.029 5.412 -5.558 0.00 0.00 +0.000 C ATOM 16 C LIG 1 0.316 6.147 -5.630 0.00 0.00 +0.000 C ATOM 17 C LIG 1 0.479 4.287 -1.182 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -0.133 3.100 -5.225 0.00 0.00 +0.000 C ENDROOT BRANCH 5 19 ATOM 19 C LIG 1 -0.608 1.648 0.067 0.00 0.00 +0.000 C ATOM 20 O LIG 1 -1.373 1.453 1.258 0.00 0.00 +0.000 OA ATOM 21 C LIG 1 -0.789 0.487 2.146 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -1.639 0.505 3.414 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -0.712 -0.897 1.462 0.00 0.00 +0.000 C ATOM 24 C LIG 1 0.021 -0.778 0.115 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -0.555 0.351 -0.736 0.00 0.00 +0.000 C BRANCH 23 26 ATOM 26 O LIG 1 -2.046 -1.354 1.209 0.00 0.00 +0.000 OA ATOM 27 H LIG 1 -1.958 -2.214 0.773 0.00 0.00 +0.000 HD ENDBRANCH 23 26 BRANCH 23 28 ATOM 28 C LIG 1 -0.020 -1.940 2.343 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -0.011 -3.285 1.697 0.00 0.00 +0.000 C ENDBRANCH 23 28 ENDBRANCH 5 19 BRANCH 2 30 ATOM 30 O LIG 1 2.351 3.914 -3.291 0.00 0.00 +0.000 OA ATOM 31 H LIG 1 3.086 3.449 -3.719 0.00 0.00 +0.000 HD ENDBRANCH 2 30 BRANCH 11 32 ATOM 32 C LIG 1 -4.621 3.684 -3.918 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 -5.370 3.506 -5.247 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -4.552 2.782 -6.305 0.00 0.00 +0.000 C ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 -5.561 4.358 -2.914 0.00 0.00 +0.000 C ATOM 36 O LIG 1 -5.270 5.431 -2.385 0.00 0.00 +0.000 OA BRANCH 35 37 ATOM 37 C LIG 1 -6.875 3.630 -2.604 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -6.873 3.240 -1.128 0.00 0.00 +0.000 C BRANCH 37 39 ATOM 39 C LIG 1 -8.092 4.483 -3.034 0.00 0.00 +0.000 C BRANCH 39 40 ATOM 40 O LIG 1 -8.291 5.546 -2.096 0.00 0.00 +0.000 OA ATOM 41 H LIG 1 -7.478 6.072 -2.108 0.00 0.00 +0.000 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 -9.422 3.700 -3.186 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -9.333 2.571 -4.215 0.00 0.00 +0.000 C BRANCH 42 44 ATOM 44 C LIG 1 -10.564 4.649 -3.577 0.00 0.00 +0.000 C ATOM 45 O LIG 1 -10.198 5.234 -4.834 0.00 0.00 +0.000 OA ATOM 46 C LIG 1 -11.123 6.233 -5.270 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -12.497 5.606 -5.498 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -12.982 4.910 -4.232 0.00 0.00 +0.000 C ATOM 49 C LIG 1 -11.923 3.930 -3.705 0.00 0.00 +0.000 C ATOM 50 C LIG 1 -12.393 3.309 -2.390 0.00 0.00 +0.000 C BRANCH 46 51 ATOM 51 C LIG 1 -10.579 6.842 -6.555 0.00 0.00 +0.000 C BRANCH 51 52 ATOM 52 C LIG 1 -9.187 7.391 -6.185 0.00 0.00 +0.000 C ATOM 53 O LIG 1 -8.203 6.859 -6.771 0.00 0.00 -0.500 OA ATOM 54 O LIG 1 -9.201 8.327 -5.333 0.00 0.00 -0.500 OA ENDBRANCH 51 52 BRANCH 51 55 ATOM 55 C LIG 1 -11.544 7.894 -7.114 0.00 0.00 +0.000 C ATOM 56 C LIG 1 -11.037 8.521 -8.406 0.00 0.00 +0.000 C ENDBRANCH 51 55 ENDBRANCH 46 51 ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 11 32 TORSDOF 15 ENDMDL MODEL 32 REMARK Name = DCSD000033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.133 -5.227 2.610 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.835 -4.881 2.238 0.00 0.00 -0.000 A ATOM 3 C LIG 1 3.522 -4.485 0.919 0.00 0.00 -0.004 A ATOM 4 C LIG 1 2.118 -4.103 0.614 0.00 0.00 -0.005 C ATOM 5 C LIG 1 1.112 -4.910 1.005 0.00 0.00 -0.025 C ATOM 6 C LIG 1 1.742 -2.925 -0.197 0.00 0.00 -0.004 A ATOM 7 C LIG 1 2.184 -2.833 -1.527 0.00 0.00 -0.022 A ATOM 8 C LIG 1 3.042 -3.924 -2.116 0.00 0.00 +0.031 C ATOM 9 C LIG 1 4.430 -3.964 -1.476 0.00 0.00 +0.031 C ATOM 10 C LIG 1 1.826 -1.717 -2.295 0.00 0.00 -0.004 A ATOM 11 C LIG 1 1.042 -0.702 -1.747 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.608 -0.792 -0.427 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.957 -1.898 0.348 0.00 0.00 -0.000 A ATOM 14 C LIG 1 4.564 -4.420 -0.034 0.00 0.00 -0.022 A ATOM 15 C LIG 1 5.873 -4.765 0.371 0.00 0.00 -0.004 A ATOM 16 C LIG 1 6.154 -5.170 1.674 0.00 0.00 -0.000 A ENDROOT BRANCH 5 17 ATOM 17 C LIG 1 -0.333 -4.618 0.749 0.00 0.00 +0.043 C BRANCH 17 18 ATOM 18 C LIG 1 -1.174 -5.889 0.684 0.00 0.00 +0.077 C BRANCH 18 19 ATOM 19 N LIG 1 -2.567 -5.610 0.461 0.00 0.00 -0.270 NA ATOM 20 C LIG 1 -2.826 -5.262 -0.945 0.00 0.00 +0.090 C ATOM 21 C LIG 1 -3.411 -6.752 0.847 0.00 0.00 +0.090 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 5 17 TORSDOF 3 ENDMDL MODEL 33 REMARK Name = DCSD000034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.035 1.758 -1.581 0.00 0.00 +0.007 C ATOM 2 C LIG 1 -1.945 0.684 -1.675 0.00 0.00 +0.018 C ATOM 3 C LIG 1 -0.592 1.622 -1.791 0.00 0.00 +0.017 C ATOM 4 C LIG 1 0.635 1.295 -0.865 0.00 0.00 +0.011 C ATOM 5 C LIG 1 0.326 0.829 0.684 0.00 0.00 +0.013 C ATOM 6 C LIG 1 1.501 0.022 1.400 0.00 0.00 +0.011 C ATOM 7 C LIG 1 2.168 -1.095 0.418 0.00 0.00 -0.046 C ATOM 8 C LIG 1 2.122 -2.450 0.899 0.00 0.00 +0.065 C ATOM 9 C LIG 1 1.607 -3.076 2.080 0.00 0.00 +0.173 C ATOM 10 C LIG 1 1.025 -2.091 2.929 0.00 0.00 +0.044 C ATOM 11 C LIG 1 2.074 -0.843 -0.850 0.00 0.00 -0.035 C ATOM 12 C LIG 1 1.009 -0.760 2.581 0.00 0.00 +0.007 C ATOM 13 C LIG 1 2.642 1.003 1.821 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -0.910 0.044 0.576 0.00 0.00 -0.004 C ATOM 15 C LIG 1 1.424 0.190 -1.443 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -1.180 2.947 -1.498 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -1.837 -0.027 -0.407 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -2.109 -0.216 -2.918 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -2.535 2.949 -1.449 0.00 0.00 -0.028 C ENDROOT BRANCH 1 21 ATOM 20 C LIG 1 -5.456 2.608 -1.177 0.00 0.00 +0.077 C ATOM 21 C LIG 1 -4.460 1.487 -1.466 0.00 0.00 +0.169 C ATOM 22 O LIG 1 -5.005 0.401 -1.576 0.00 0.00 -0.292 OA ENDBRANCH 1 21 BRANCH 9 23 ATOM 23 O LIG 1 2.071 -4.270 2.557 0.00 0.00 -0.452 OA BRANCH 23 24 ATOM 24 C LIG 1 2.186 -5.228 1.600 0.00 0.00 +0.317 C ATOM 25 O LIG 1 1.952 -5.216 0.405 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 2.691 -6.570 2.112 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 9 23 TORSDOF 3 ENDMDL MODEL 34 REMARK Name = DCSD000035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.823 1.337 2.769 0.00 0.00 +0.057 C ATOM 2 C LIG 1 2.211 0.218 1.812 0.00 0.00 +0.003 C ATOM 3 C LIG 1 1.160 -0.982 2.233 0.00 0.00 +0.009 C ATOM 4 C LIG 1 -0.082 -1.250 1.275 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.248 -1.262 -0.333 0.00 0.00 +0.015 C ATOM 6 C LIG 1 -1.009 -1.128 -1.326 0.00 0.00 +0.040 C ATOM 7 C LIG 1 -2.015 0.059 -0.858 0.00 0.00 -0.040 C ATOM 8 C LIG 1 -2.001 0.325 0.528 0.00 0.00 +0.022 C ATOM 9 C LIG 1 -2.319 0.997 -1.712 0.00 0.00 +0.029 C ATOM 10 C LIG 1 -1.974 1.286 -3.078 0.00 0.00 +0.175 C ATOM 11 O LIG 1 -2.351 2.234 -3.742 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 -1.094 0.231 -3.500 0.00 0.00 +0.102 C ATOM 13 C LIG 1 -0.586 -0.918 -2.827 0.00 0.00 +0.163 C ATOM 14 O LIG 1 0.249 -1.663 -3.389 0.00 0.00 -0.222 OA ATOM 15 C LIG 1 -1.867 -2.452 -1.254 0.00 0.00 +0.006 C ATOM 16 C LIG 1 1.190 -0.146 -0.500 0.00 0.00 -0.004 C ATOM 17 C LIG 1 -1.162 -0.257 1.420 0.00 0.00 -0.000 C ATOM 18 C LIG 1 0.715 -0.463 3.544 0.00 0.00 -0.004 C ATOM 19 C LIG 1 1.968 0.493 0.406 0.00 0.00 -0.000 C ATOM 20 C LIG 1 3.678 -0.222 2.092 0.00 0.00 +0.000 C ATOM 21 C LIG 1 1.021 0.831 3.822 0.00 0.00 +0.007 C ENDROOT BRANCH 1 23 ATOM 22 C LIG 1 1.736 3.789 3.622 0.00 0.00 +0.072 C ATOM 23 C LIG 1 2.198 2.732 2.619 0.00 0.00 +0.151 C ATOM 24 O LIG 1 2.884 3.212 1.729 0.00 0.00 -0.296 OA ENDBRANCH 1 23 TORSDOF 1 ENDMDL MODEL 35 REMARK Name = DCSD000036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.075 -1.781 -0.711 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -0.065 -1.288 0.754 0.00 0.00 +0.001 C ATOM 3 C LIG 1 -0.121 -2.481 1.713 0.00 0.00 +0.000 C ATOM 4 C LIG 1 -1.286 -0.365 0.977 0.00 0.00 +0.018 C ATOM 5 C LIG 1 -1.238 0.837 0.010 0.00 0.00 +0.077 C ATOM 6 C LIG 1 0.060 1.634 0.261 0.00 0.00 +0.018 C ATOM 7 C LIG 1 1.299 0.737 0.029 0.00 0.00 +0.001 C ATOM 8 C LIG 1 2.583 1.535 0.277 0.00 0.00 +0.000 C ATOM 9 C LIG 1 1.268 0.213 -1.424 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -1.238 0.317 -1.443 0.00 0.00 +0.018 C ATOM 11 C LIG 1 1.225 -0.470 0.994 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.018 -0.588 -1.679 0.00 0.00 +0.001 C ENDROOT BRANCH 5 13 ATOM 13 N LIG 1 -2.407 1.688 0.227 0.00 0.00 -0.134 NA ATOM 14 H LIG 1 -2.347 2.643 -0.051 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -3.271 1.247 0.448 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 1 ENDMDL MODEL 36 REMARK Name = DCSD000037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.418 -0.659 1.387 0.00 0.00 -0.250 N ATOM 2 C LIG 1 -2.353 -0.317 0.340 0.00 0.00 +0.183 C ATOM 3 C LIG 1 -2.369 1.192 0.457 0.00 0.00 +0.270 C ATOM 4 O LIG 1 -3.038 1.933 -0.248 0.00 0.00 -0.271 OA ATOM 5 N LIG 1 -1.518 1.562 1.469 0.00 0.00 -0.126 N ATOM 6 H LIG 1 -1.348 2.521 1.749 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.924 0.465 2.057 0.00 0.00 +0.331 C ATOM 8 O LIG 1 -0.122 0.487 2.981 0.00 0.00 -0.250 OA ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -1.066 -2.034 1.669 0.00 0.00 +0.122 C BRANCH 9 13 ATOM 10 C LIG 1 -3.759 -3.834 4.484 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -4.026 -3.909 3.116 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -3.151 -3.324 2.202 0.00 0.00 -0.003 A ATOM 13 C LIG 1 -2.008 -2.664 2.654 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -1.741 -2.589 4.021 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -2.616 -3.175 4.936 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 2 ENDMDL MODEL 37 REMARK Name = DCSD000038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.846 -0.465 -0.115 0.00 0.00 -0.229 N ATOM 2 C LIG 1 -0.463 0.853 -0.570 0.00 0.00 +0.277 C ATOM 3 C LIG 1 0.861 1.033 0.149 0.00 0.00 +0.297 C ATOM 4 O LIG 1 1.583 2.014 0.045 0.00 0.00 -0.268 OA ATOM 5 N LIG 1 1.103 -0.094 0.897 0.00 0.00 -0.124 N ATOM 6 H LIG 1 1.926 -0.229 1.474 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 0.092 -1.023 0.760 0.00 0.00 +0.332 C ATOM 8 O LIG 1 0.040 -2.116 1.308 0.00 0.00 -0.250 OA ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -2.065 -1.133 -0.520 0.00 0.00 +0.124 C BRANCH 9 13 ATOM 10 C LIG 1 -2.181 -1.836 -4.752 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -1.629 -2.793 -3.900 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -1.592 -2.564 -2.525 0.00 0.00 -0.003 A ATOM 13 C LIG 1 -2.106 -1.378 -2.001 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -2.658 -0.421 -2.852 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -2.695 -0.650 -4.228 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 1 9 BRANCH 2 16 ATOM 16 O LIG 1 -1.391 1.821 -0.145 0.00 0.00 -0.331 OA BRANCH 16 17 ATOM 17 C LIG 1 -1.184 3.080 -0.783 0.00 0.00 +0.145 C ATOM 18 C LIG 1 -2.216 4.065 -0.276 0.00 0.00 +0.035 C ENDBRANCH 16 17 ENDBRANCH 2 16 TORSDOF 4 ENDMDL MODEL 38 REMARK Name = DCSD000039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.495 -1.725 1.581 0.00 0.00 +0.263 C ATOM 2 O LIG 1 2.111 -1.835 0.529 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 1.370 -2.660 2.579 0.00 0.00 -0.131 N ATOM 4 CL LIG 1 2.082 -4.206 2.519 0.00 0.00 +0.013 Cl ATOM 5 C LIG 1 0.605 -2.211 3.633 0.00 0.00 +0.336 C ATOM 6 O LIG 1 0.323 -2.822 4.657 0.00 0.00 -0.250 OA ATOM 7 N LIG 1 0.214 -0.909 3.294 0.00 0.00 -0.204 N ATOM 8 BR LIG 1 -0.851 0.150 4.407 0.00 0.00 +0.041 Br ATOM 9 C LIG 1 0.715 -0.470 2.002 0.00 0.00 +0.142 C ATOM 10 C LIG 1 1.677 0.711 2.116 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -0.404 -0.208 0.997 0.00 0.00 +0.030 C ENDROOT TORSDOF 0 ENDMDL MODEL 39 REMARK Name = DCSD000040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.003 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.039 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.202 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.119 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.010 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.003 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 5.237 -4.660 -1.099 0.00 0.00 +0.391 C ATOM 12 O LIG 1 6.179 -4.641 -0.223 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 5.441 -4.973 -2.331 0.00 0.00 -0.240 OA ENDBRANCH 6 11 BRANCH 5 14 ATOM 14 O LIG 1 4.274 -2.021 -1.178 0.00 0.00 -0.286 OA ATOM 15 H LIG 1 5.126 -2.416 -1.414 0.00 0.00 +0.000 HD ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 40 REMARK Name = DCSD000041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.134 0.629 0.617 0.00 0.00 +0.412 C ATOM 2 C LIG 1 0.073 0.030 0.049 0.00 0.00 +0.288 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.776 0.009 1.721 0.00 0.00 +0.092 N ATOM 4 O LIG 1 2.319 0.750 2.554 0.00 0.00 +0.042 OA ATOM 5 O LIG 1 1.748 -1.229 1.774 0.00 0.00 -0.576 OA ENDBRANCH 1 3 BRANCH 2 6 ATOM 6 N LIG 1 -0.638 0.532 -1.031 0.00 0.00 -0.198 N ATOM 7 H LIG 1 -1.423 -0.010 -1.374 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.365 1.769 -1.724 0.00 0.00 +0.139 C ENDBRANCH 2 6 BRANCH 2 9 ATOM 9 O LIG 1 -0.415 -1.189 0.518 0.00 0.00 -0.454 OA ATOM 10 C LIG 1 -1.757 -1.254 0.987 0.00 0.00 +0.254 C ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 41 REMARK Name = DCSD000042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.385 0.479 -0.943 0.00 0.00 +0.380 C ATOM 2 C LIG 1 0.270 -0.135 -0.505 0.00 0.00 +0.167 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 2.627 0.207 -0.310 0.00 0.00 +0.089 N ATOM 4 O LIG 1 3.650 0.288 -1.005 0.00 0.00 +0.042 OA ATOM 5 O LIG 1 2.600 -0.091 0.893 0.00 0.00 -0.576 OA ENDBRANCH 1 3 BRANCH 2 6 ATOM 6 N LIG 1 0.222 -1.050 0.541 0.00 0.00 -0.224 N ATOM 7 H LIG 1 1.095 -1.268 1.006 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.943 -1.747 1.034 0.00 0.00 +0.136 C ENDBRANCH 2 6 BRANCH 2 9 ATOM 9 S LIG 1 -1.185 0.326 -1.427 0.00 0.00 -0.091 S ATOM 10 C LIG 1 -1.712 1.746 -0.437 0.00 0.00 +0.076 C ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 42 REMARK Name = DCSD000043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.419 -2.184 1.370 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.297 -1.257 0.799 0.00 0.00 +0.003 A ATOM 3 C LIG 1 0.752 -0.147 0.182 0.00 0.00 +0.043 A ATOM 4 C LIG 1 1.395 1.008 -0.497 0.00 0.00 +0.182 C ATOM 5 N LIG 1 0.243 1.844 -0.946 0.00 0.00 -0.163 NA ATOM 6 N LIG 1 -0.891 1.230 -0.536 0.00 0.00 -0.249 N ATOM 7 C LIG 1 -2.226 1.750 -0.787 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -0.625 0.039 0.139 0.00 0.00 +0.080 A ATOM 9 C LIG 1 -1.515 -0.861 0.695 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -0.973 -1.988 1.318 0.00 0.00 +0.002 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 2.124 0.565 -1.738 0.00 0.00 +0.407 C ATOM 12 O LIG 1 3.335 0.919 -1.795 0.00 0.00 -0.239 OA ATOM 13 O LIG 1 1.435 -0.101 -2.559 0.00 0.00 -0.239 OA ENDBRANCH 4 11 TORSDOF 1 ENDMDL MODEL 43 REMARK Name = DCSD000044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.003 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.039 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.196 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.042 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.003 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.003 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 O LIG 1 4.287 -2.036 -1.180 0.00 0.00 -0.287 OA ATOM 12 H LIG 1 5.135 -2.443 -1.413 0.00 0.00 +0.000 HD ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 44 REMARK Name = DCSD000045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.003 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.196 A ATOM 5 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.043 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.024 A ATOM 7 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.136 A ATOM 8 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.023 A ATOM 9 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.002 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 7 11 ATOM 11 S LIG 1 4.565 -1.794 -1.317 0.00 0.00 +0.141 S ATOM 12 O LIG 1 3.803 -1.067 -2.339 0.00 0.00 -0.140 OA ATOM 13 O LIG 1 5.694 -2.566 -1.853 0.00 0.00 -0.140 OA ATOM 14 O LIG 1 4.891 -1.015 -0.116 0.00 0.00 -0.043 OA ENDBRANCH 7 11 BRANCH 4 15 ATOM 15 O LIG 1 0.931 -6.028 0.624 0.00 0.00 -0.287 OA ATOM 16 H LIG 1 1.417 -6.866 0.586 0.00 0.00 +0.000 HD ENDBRANCH 4 15 TORSDOF 2 ENDMDL MODEL 45 REMARK Name = DCSD000046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.463 -0.374 -2.630 0.00 0.00 -0.159 N ATOM 2 N LIG 1 -0.913 -1.620 -2.422 0.00 0.00 -0.180 NA ATOM 3 C LIG 1 -0.593 -1.688 -1.170 0.00 0.00 +0.064 C ATOM 4 C LIG 1 0.035 -2.875 -0.529 0.00 0.00 +0.049 C ATOM 5 C LIG 1 -0.911 -0.450 -0.400 0.00 0.00 +0.130 C ATOM 6 C LIG 1 -1.510 0.415 -1.471 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.933 1.550 -1.326 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 -2.858 0.925 -6.345 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -1.807 0.011 -6.276 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -1.341 -0.423 -5.035 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -1.926 0.057 -3.863 0.00 0.00 +0.077 A ATOM 12 C LIG 1 -2.977 0.971 -3.933 0.00 0.00 +0.017 A ATOM 13 C LIG 1 -3.443 1.405 -5.174 0.00 0.00 +0.001 A ENDBRANCH 1 11 TORSDOF 1 ENDMDL MODEL 46 REMARK Name = DCSD000047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.045 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.196 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.052 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.122 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.202 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.769 -1.111 4.149 0.00 0.00 +0.391 C ATOM 8 O LIG 1 0.768 -0.579 4.758 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 2.745 -1.669 4.775 0.00 0.00 -0.240 OA ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 O LIG 1 3.973 -2.191 -0.050 0.00 0.00 -0.287 OA ATOM 11 H LIG 1 4.608 -2.561 0.584 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 5 12 ATOM 12 O LIG 1 -0.299 0.081 2.594 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 -0.923 0.446 1.947 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 47 REMARK Name = DCSD000048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.059 A ATOM 2 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 -0.048 S ATOM 3 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.201 A ATOM 4 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.117 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 0.037 -4.597 1.293 0.00 0.00 -0.100 N ATOM 7 H LIG 1 0.448 -5.136 0.522 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -0.181 -5.119 2.148 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 -1.011 -0.146 2.686 0.00 0.00 +0.221 C ATOM 10 N LIG 1 -1.022 1.122 2.345 0.00 0.00 -0.021 NA BRANCH 9 11 ATOM 11 C LIG 1 -1.506 -0.482 4.074 0.00 0.00 +0.410 C ATOM 12 O LIG 1 -2.747 -0.704 4.160 0.00 0.00 -0.239 OA ATOM 13 O LIG 1 -0.618 -0.481 4.974 0.00 0.00 -0.239 OA ENDBRANCH 9 11 BRANCH 10 14 ATOM 14 O LIG 1 -1.502 1.963 3.353 0.00 0.00 -0.143 OA ATOM 15 H LIG 1 -1.701 1.326 4.060 0.00 0.00 +0.000 HD ENDBRANCH 10 14 ENDBRANCH 5 9 TORSDOF 4 ENDMDL MODEL 48 REMARK Name = DCSD000049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.040 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.172 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.172 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.897 -2.235 2.695 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 3.768 -3.624 2.989 0.00 0.00 +0.253 C ENDBRANCH 3 7 BRANCH 4 9 ATOM 9 O LIG 1 1.747 -1.092 4.037 0.00 0.00 -0.471 OA BRANCH 9 10 ATOM 10 C LIG 1 0.635 -1.754 4.636 0.00 0.00 +0.226 C BRANCH 10 11 ATOM 11 C LIG 1 1.048 -2.315 5.984 0.00 0.00 +0.157 C BRANCH 11 12 ATOM 12 N LIG 1 -0.113 -2.971 6.627 0.00 0.00 -0.127 NA ATOM 13 H LIG 1 -0.724 -3.478 6.039 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -0.102 -3.038 7.612 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 4 9 TORSDOF 5 ENDMDL MODEL 49 REMARK Name = DCSD000050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.100 4.111 0.00 0.00 +0.101 A ATOM 2 N LIG 1 2.340 -2.086 4.867 0.00 0.00 -0.225 NA ATOM 3 C LIG 1 2.082 -1.750 6.111 0.00 0.00 +0.165 A ATOM 4 N LIG 1 1.357 -0.594 6.185 0.00 0.00 -0.225 N ATOM 5 H LIG 1 1.040 -0.139 7.032 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.140 -0.164 4.907 0.00 0.00 +0.101 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.885 -1.037 -0.113 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.296 -2.113 0.551 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.253 -2.134 1.946 0.00 0.00 +0.002 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 11 C LIG 1 2.388 -0.002 2.012 0.00 0.00 +0.002 A ATOM 12 C LIG 1 2.431 0.018 0.618 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 3 13 ATOM 13 C LIG 1 2.488 -2.476 7.290 0.00 0.00 +0.070 A ATOM 14 C LIG 1 2.648 -3.861 7.258 0.00 0.00 +0.142 A ATOM 15 C LIG 1 3.041 -4.545 8.408 0.00 0.00 +0.037 A ATOM 16 C LIG 1 3.275 -3.844 9.591 0.00 0.00 +0.003 A ATOM 17 C LIG 1 3.116 -2.458 9.623 0.00 0.00 +0.000 A ATOM 18 C LIG 1 2.722 -1.774 8.473 0.00 0.00 +0.006 A BRANCH 14 19 ATOM 19 O LIG 1 2.426 -4.573 6.116 0.00 0.00 -0.471 OA ATOM 20 C LIG 1 1.103 -5.058 5.902 0.00 0.00 +0.253 C ENDBRANCH 14 19 ENDBRANCH 3 13 BRANCH 6 21 ATOM 21 C LIG 1 0.403 1.038 4.604 0.00 0.00 +0.019 A ATOM 22 C LIG 1 0.850 2.270 5.082 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.137 3.432 4.788 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -1.023 3.363 4.016 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.470 2.131 3.538 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -0.757 0.969 3.832 0.00 0.00 +0.002 A ENDBRANCH 6 21 TORSDOF 4 ENDMDL MODEL 50 REMARK Name = DCSD000051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.123 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.185 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.240 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.327 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 +0.083 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.369 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 2.256 0.816 1.087 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 1.908 1.336 -0.195 0.00 0.00 +0.253 C ENDBRANCH 2 7 BRANCH 3 9 ATOM 9 O LIG 1 2.781 -0.294 3.581 0.00 0.00 -0.464 OA ATOM 10 C LIG 1 3.938 -1.098 3.350 0.00 0.00 +0.253 C ENDBRANCH 3 9 BRANCH 4 11 ATOM 11 C LIG 1 0.966 -2.140 4.757 0.00 0.00 +0.202 C ATOM 12 CL LIG 1 0.649 -0.971 6.058 0.00 0.00 -0.101 Cl ENDBRANCH 4 11 TORSDOF 3 ENDMDL MODEL 51 REMARK Name = DCSD000052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.053 -0.006 -1.589 0.00 0.00 +0.049 C ATOM 2 C LIG 1 -0.770 0.966 -0.633 0.00 0.00 +0.062 C ATOM 3 N LIG 1 -0.068 1.106 0.649 0.00 0.00 -0.223 NA ATOM 4 H LIG 1 0.706 1.758 0.514 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.464 -0.095 1.308 0.00 0.00 +0.062 C ATOM 6 C LIG 1 1.521 0.412 2.312 0.00 0.00 +0.018 C ATOM 7 C LIG 1 -0.616 -0.834 2.120 0.00 0.00 +0.018 C ATOM 8 C LIG 1 1.157 -1.047 0.315 0.00 0.00 +0.049 C ATOM 9 C LIG 1 -0.757 2.371 -1.273 0.00 0.00 +0.018 C ATOM 10 C LIG 1 -2.245 0.568 -0.444 0.00 0.00 +0.018 C ATOM 11 C LIG 1 0.309 -1.328 -0.921 0.00 0.00 +0.155 C ENDROOT BRANCH 11 12 ATOM 12 O LIG 1 1.058 -2.113 -1.844 0.00 0.00 -0.223 OA ATOM 13 H LIG 1 1.272 -2.944 -1.391 0.00 0.00 +0.000 HD ENDBRANCH 11 12 TORSDOF 1 ENDMDL MODEL 52 REMARK Name = DCSD000053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.552 2.120 -0.015 0.00 0.00 +0.154 C ATOM 2 C LIG 1 0.738 0.663 -0.466 0.00 0.00 +0.017 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.593 2.148 1.545 0.00 0.00 +0.369 C ATOM 4 O LIG 1 0.762 1.032 2.113 0.00 0.00 -0.245 OA ATOM 5 O LIG 1 0.438 3.286 2.077 0.00 0.00 -0.245 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 -0.755 2.696 -0.588 0.00 0.00 +0.195 C BRANCH 6 7 ATOM 7 O LIG 1 -1.876 1.943 -0.137 0.00 0.00 -0.220 OA ATOM 8 H LIG 1 -1.878 2.001 0.832 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 1.759 2.957 -0.480 0.00 0.00 +0.195 C BRANCH 9 10 ATOM 10 O LIG 1 2.977 2.408 0.012 0.00 0.00 -0.220 OA ATOM 11 H LIG 1 3.691 2.978 -0.315 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 53 REMARK Name = DCSD000054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.041 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.170 A ATOM 3 F LIG 1 3.957 -2.182 -0.038 0.00 0.00 -0.202 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.197 A ATOM 5 F LIG 1 3.872 -2.225 2.695 0.00 0.00 -0.199 F ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.197 A ATOM 7 F LIG 1 1.757 -1.103 4.014 0.00 0.00 -0.199 F ATOM 8 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.176 A ATOM 9 F LIG 1 -0.269 0.061 2.612 0.00 0.00 -0.202 F ATOM 10 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.112 A ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 -0.286 0.161 -0.203 0.00 0.00 +0.390 C ATOM 12 O LIG 1 -1.273 0.682 0.441 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 -0.220 0.166 -1.489 0.00 0.00 -0.240 OA ENDBRANCH 10 11 TORSDOF 1 ENDMDL MODEL 54 REMARK Name = DCSD000055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.471 -6.163 0.597 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -4.564 -7.005 0.799 0.00 0.00 +0.170 A ATOM 3 F LIG 1 -5.757 -6.689 0.280 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -4.414 -8.177 1.542 0.00 0.00 +0.197 A ATOM 5 F LIG 1 -5.464 -8.986 1.735 0.00 0.00 -0.199 F ATOM 6 C LIG 1 -3.171 -8.506 2.082 0.00 0.00 +0.197 A ATOM 7 F LIG 1 -3.027 -9.630 2.795 0.00 0.00 -0.199 F ATOM 8 C LIG 1 -2.078 -7.663 1.881 0.00 0.00 +0.172 A ATOM 9 F LIG 1 -0.888 -7.989 2.405 0.00 0.00 -0.202 F ATOM 10 C LIG 1 -2.228 -6.492 1.138 0.00 0.00 +0.067 A ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 -1.074 -5.599 0.923 0.00 0.00 +0.187 C ATOM 12 O LIG 1 0.079 -6.028 0.860 0.00 0.00 -0.291 OA BRANCH 11 13 ATOM 13 C LIG 1 -1.349 -4.109 0.762 0.00 0.00 +0.178 C BRANCH 13 14 ATOM 14 C LIG 1 -0.272 -3.163 1.242 0.00 0.00 +0.325 C ATOM 15 O LIG 1 0.797 -3.490 1.737 0.00 0.00 -0.250 OA BRANCH 14 16 ATOM 16 O LIG 1 -0.704 -1.879 1.057 0.00 0.00 -0.448 OA BRANCH 16 17 ATOM 17 C LIG 1 0.199 -0.856 1.490 0.00 0.00 +0.209 C ATOM 18 C LIG 1 -0.422 0.497 1.218 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 10 11 TORSDOF 5 ENDMDL MODEL 55 REMARK Name = DCSD000056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.028 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.087 A ATOM 3 CL LIG 1 3.095 -0.177 3.726 0.00 0.00 -0.080 Cl ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.150 A ATOM 5 CL LIG 1 0.922 -2.280 4.952 0.00 0.00 -0.060 Cl ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.150 A ATOM 8 CL LIG 1 -2.104 -1.849 0.859 0.00 0.00 -0.060 Cl ATOM 9 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.087 A ATOM 10 CL LIG 1 -0.082 0.276 -0.571 0.00 0.00 -0.080 Cl ENDROOT TORSDOF 0 ENDMDL MODEL 56 REMARK Name = DCSD000057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.023 A ATOM 3 C LIG 1 4.064 -2.239 -0.137 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.013 A ATOM 5 C LIG 1 3.987 -2.287 2.780 0.00 0.00 +0.034 C ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.191 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.019 A ATOM 9 C LIG 1 -0.301 0.171 -0.210 0.00 0.00 +0.031 C ENDROOT BRANCH 6 10 ATOM 10 O LIG 1 1.741 -1.089 4.037 0.00 0.00 -0.287 OA ATOM 11 H LIG 1 0.931 -0.651 4.341 0.00 0.00 +0.000 HD ENDBRANCH 6 10 TORSDOF 1 ENDMDL MODEL 57 REMARK Name = DCSD000058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.222 -0.614 -0.553 0.00 0.00 +0.121 C ATOM 2 C LIG 1 0.049 -1.379 -0.405 0.00 0.00 +0.217 C ATOM 3 O LIG 1 0.116 -2.558 -0.745 0.00 0.00 -0.285 OA ATOM 4 C LIG 1 1.223 -0.670 0.163 0.00 0.00 +0.111 C ATOM 5 CL LIG 1 2.669 -1.610 0.309 0.00 0.00 -0.078 Cl ATOM 6 C LIG 1 1.146 0.613 0.530 0.00 0.00 +0.111 C ATOM 7 CL LIG 1 2.483 1.486 1.197 0.00 0.00 -0.078 Cl ATOM 8 C LIG 1 -0.116 1.381 0.386 0.00 0.00 +0.217 C ATOM 9 O LIG 1 -0.190 2.560 0.722 0.00 0.00 -0.285 OA ATOM 10 C LIG 1 -1.299 0.675 -0.184 0.00 0.00 +0.121 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.348 -1.304 -1.100 0.00 0.00 +0.104 C ATOM 12 N LIG 1 -3.263 -1.863 -1.544 0.00 0.00 -0.191 NA ENDBRANCH 1 11 BRANCH 10 13 ATOM 13 C LIG 1 -2.511 1.420 -0.320 0.00 0.00 +0.104 C ATOM 14 N LIG 1 -3.494 2.025 -0.430 0.00 0.00 -0.191 NA ENDBRANCH 10 13 TORSDOF 2 ENDMDL MODEL 58 REMARK Name = DCSD000059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.011 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.058 A ATOM 4 CL LIG 1 4.157 -2.386 2.891 0.00 0.00 -0.082 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -0.361 0.114 2.656 0.00 0.00 +0.189 C ATOM 9 O LIG 1 -0.408 0.100 3.903 0.00 0.00 -0.290 OA BRANCH 8 10 ATOM 10 C LIG 1 -1.492 0.765 1.852 0.00 0.00 +0.164 C ATOM 11 CL LIG 1 -2.737 1.456 2.913 0.00 0.00 -0.105 Cl ENDBRANCH 8 10 ENDBRANCH 6 8 TORSDOF 2 ENDMDL MODEL 59 REMARK Name = DCSD000060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.045 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.234 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.240 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.122 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.384 0.126 2.649 0.00 0.00 +0.391 C ATOM 8 O LIG 1 -0.321 1.370 2.973 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -1.410 -0.607 2.907 0.00 0.00 -0.240 OA ENDBRANCH 5 7 BRANCH 3 10 ATOM 10 O LIG 1 3.896 -2.237 2.693 0.00 0.00 -0.283 OA ATOM 11 H LIG 1 4.562 -2.585 2.079 0.00 0.00 +0.000 HD ENDBRANCH 3 10 BRANCH 4 12 ATOM 12 O LIG 1 1.764 -1.103 4.039 0.00 0.00 -0.283 OA ATOM 13 H LIG 1 0.959 -0.669 4.359 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 3 ENDMDL MODEL 60 REMARK Name = DCSD000061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.040 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.173 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.179 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.117 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.384 0.126 2.649 0.00 0.00 +0.391 C ATOM 8 O LIG 1 -0.321 1.370 2.973 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -1.410 -0.607 2.907 0.00 0.00 -0.240 OA ENDBRANCH 5 7 BRANCH 3 10 ATOM 10 O LIG 1 3.896 -2.237 2.693 0.00 0.00 -0.468 OA ATOM 11 C LIG 1 4.960 -2.799 1.928 0.00 0.00 +0.253 C ENDBRANCH 3 10 BRANCH 4 12 ATOM 12 O LIG 1 1.764 -1.103 4.039 0.00 0.00 -0.468 OA ATOM 13 C LIG 1 2.361 -0.003 4.721 0.00 0.00 +0.253 C ENDBRANCH 4 12 TORSDOF 3 ENDMDL MODEL 61 REMARK Name = DCSD000062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.191 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.013 A ATOM 5 C LIG 1 1.760 -1.103 4.170 0.00 0.00 +0.034 C ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.023 A ATOM 7 C LIG 1 -0.402 0.137 2.652 0.00 0.00 +0.031 C ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 3 9 ATOM 9 O LIG 1 3.900 -2.236 2.689 0.00 0.00 -0.287 OA ATOM 10 H LIG 1 4.564 -2.582 2.072 0.00 0.00 +0.000 HD ENDBRANCH 3 9 TORSDOF 1 ENDMDL MODEL 62 REMARK Name = DCSD000063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.557 -1.307 0.717 0.00 0.00 +0.120 A ATOM 2 N LIG 1 -1.957 -2.574 0.945 0.00 0.00 -0.234 NA ATOM 3 CA LIG 1 -1.077 -3.541 0.619 0.00 0.00 +0.185 A ATOM 4 C LIG 1 0.159 -3.252 0.083 0.00 0.00 +0.185 A ATOM 5 N LIG 1 0.559 -1.985 -0.144 0.00 0.00 -0.234 NA ATOM 6 C LIG 1 -0.321 -1.018 0.182 0.00 0.00 +0.120 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.496 -4.934 0.861 0.00 0.00 +0.407 C ATOM 8 OXT LIG 1 -1.232 -5.468 2.001 0.00 0.00 -0.239 OA ATOM 9 O LIG 1 -2.111 -5.565 -0.077 0.00 0.00 -0.239 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 C LIG 1 1.108 -4.324 -0.268 0.00 0.00 +0.407 C ATOM 11 O LIG 1 1.066 -4.822 -1.454 0.00 0.00 -0.239 OA ATOM 12 O LIG 1 1.944 -4.724 0.624 0.00 0.00 -0.239 OA ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 63 REMARK Name = DCSD000064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.406 1.638 2.889 0.00 0.00 +0.166 A ATOM 2 N LIG 1 0.958 2.770 2.412 0.00 0.00 -0.184 NA ATOM 3 C LIG 1 1.129 2.828 1.079 0.00 0.00 +0.372 A ATOM 4 N LIG 1 0.807 1.877 0.189 0.00 0.00 -0.150 NA ATOM 5 C LIG 1 0.259 0.767 0.724 0.00 0.00 +0.302 A ATOM 6 C LIG 1 0.173 1.444 4.237 0.00 0.00 +0.302 A ATOM 7 N LIG 1 -0.375 0.334 4.773 0.00 0.00 -0.150 NA ATOM 8 C LIG 1 -0.696 -0.617 3.883 0.00 0.00 +0.372 A ATOM 9 N LIG 1 -0.525 -0.559 2.550 0.00 0.00 -0.184 NA ATOM 10 C LIG 1 0.026 0.573 2.072 0.00 0.00 +0.166 A ENDROOT BRANCH 3 11 ATOM 11 O LIG 1 1.691 3.978 0.578 0.00 0.00 -0.242 OA ATOM 12 H LIG 1 1.880 4.587 1.303 0.00 0.00 +0.000 HD ENDBRANCH 3 11 BRANCH 5 13 ATOM 13 O LIG 1 -0.080 -0.224 -0.163 0.00 0.00 -0.263 OA ATOM 14 H LIG 1 0.141 0.055 -1.061 0.00 0.00 +0.000 HD ENDBRANCH 5 13 BRANCH 6 15 ATOM 15 O LIG 1 0.512 2.435 5.124 0.00 0.00 -0.263 OA ATOM 16 H LIG 1 0.291 2.156 6.023 0.00 0.00 +0.000 HD ENDBRANCH 6 15 BRANCH 8 17 ATOM 17 O LIG 1 -1.260 -1.767 4.383 0.00 0.00 -0.242 OA ATOM 18 H LIG 1 -1.450 -2.375 3.657 0.00 0.00 +0.000 HD ENDBRANCH 8 17 TORSDOF 4 ENDMDL MODEL 64 REMARK Name = DCSD000065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.119 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.205 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.084 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.199 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.043 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.053 -2.233 -0.119 0.00 0.00 +0.391 C ATOM 8 O LIG 1 3.982 -3.473 -0.456 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 5.073 -1.497 -0.393 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 O LIG 1 3.881 -2.227 2.724 0.00 0.00 -0.286 OA ATOM 11 H LIG 1 4.560 -2.583 2.130 0.00 0.00 +0.000 HD ENDBRANCH 3 10 BRANCH 5 12 ATOM 12 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 -0.922 0.447 1.978 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 65 REMARK Name = DCSD000066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.114 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.148 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.074 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.142 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.053 -2.233 -0.119 0.00 0.00 +0.391 C ATOM 8 O LIG 1 5.002 -2.779 0.557 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 4.052 -2.192 -1.405 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 O LIG 1 3.881 -2.227 2.724 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 3.753 -2.202 4.144 0.00 0.00 +0.253 C ENDBRANCH 3 10 BRANCH 5 12 ATOM 12 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 -0.268 0.019 4.038 0.00 0.00 +0.253 C ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 66 REMARK Name = DCSD000067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.004 A ATOM 3 C LIG 1 4.063 -2.237 -0.142 0.00 0.00 +0.033 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.105 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.152 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.021 A ATOM 8 C LIG 1 -0.301 0.173 -0.209 0.00 0.00 +0.031 C ENDROOT BRANCH 5 9 ATOM 9 S LIG 1 1.706 -1.083 4.425 0.00 0.00 +0.142 S ATOM 10 O LIG 1 1.958 -2.486 4.782 0.00 0.00 -0.140 OA ATOM 11 O LIG 1 0.348 -0.624 4.750 0.00 0.00 -0.140 OA ATOM 12 O LIG 1 2.763 -0.146 4.829 0.00 0.00 -0.043 OA ENDBRANCH 5 9 BRANCH 4 13 ATOM 13 N LIG 1 3.932 -2.256 2.727 0.00 0.00 -0.127 N ATOM 14 H LIG 1 3.868 -2.308 3.721 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 4.671 -2.702 2.225 0.00 0.00 +0.000 HD ENDBRANCH 4 13 TORSDOF 2 ENDMDL MODEL 67 REMARK Name = DCSD000068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.077 1.190 0.002 0.00 0.00 +0.260 C ATOM 2 O LIG 1 0.177 2.378 -0.286 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 0.080 0.148 -0.901 0.00 0.00 -0.135 N ATOM 4 H LIG 1 0.168 0.331 -1.895 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.040 -1.136 -0.438 0.00 0.00 +0.299 C ATOM 6 S LIG 1 -0.174 -1.109 1.308 0.00 0.00 -0.045 S ATOM 7 O LIG 1 -0.056 -2.164 -1.098 0.00 0.00 -0.261 OA ATOM 8 C LIG 1 -0.065 0.694 1.414 0.00 0.00 +0.153 C ENDROOT TORSDOF 0 ENDMDL MODEL 68 REMARK Name = DCSD000069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.548 1.477 -0.078 0.00 0.00 +0.104 C ATOM 2 S LIG 1 0.447 0.490 -1.610 0.00 0.00 -0.104 S ATOM 3 C LIG 1 -0.934 -0.642 -1.160 0.00 0.00 +0.210 C ATOM 4 O LIG 1 -1.102 -1.486 -2.162 0.00 0.00 -0.210 OA ATOM 5 C LIG 1 -0.548 -1.477 0.078 0.00 0.00 +0.104 C ATOM 6 S LIG 1 -0.447 -0.490 1.610 0.00 0.00 -0.104 S ATOM 7 C LIG 1 0.934 0.642 1.160 0.00 0.00 +0.210 C ATOM 8 O LIG 1 1.102 1.486 2.162 0.00 0.00 -0.210 OA ENDROOT TORSDOF 0 ENDMDL MODEL 69 REMARK Name = DCSD000070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.161 1.274 0.355 0.00 0.00 +0.170 A ATOM 2 S LIG 1 -1.570 1.896 0.206 0.00 0.00 -0.032 S ATOM 3 C LIG 1 -1.041 0.267 0.113 0.00 0.00 +0.170 A ATOM 4 S LIG 1 0.606 -0.151 -0.067 0.00 0.00 -0.021 S ATOM 5 N LIG 1 -2.001 -0.630 0.190 0.00 0.00 -0.133 NA ATOM 6 S LIG 1 -4.528 2.286 0.523 0.00 0.00 -0.021 S ATOM 7 N LIG 1 -3.245 -0.039 0.331 0.00 0.00 -0.133 NA ENDROOT TORSDOF 0 ENDMDL MODEL 70 REMARK Name = DCSD000071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.019 A ATOM 3 C LIG 1 4.074 -2.244 -0.113 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.191 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -0.398 0.136 2.659 0.00 0.00 +0.034 C ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.001 A ENDROOT BRANCH 5 9 ATOM 9 O LIG 1 1.773 -1.109 4.037 0.00 0.00 -0.287 OA ATOM 10 H LIG 1 2.563 -1.557 4.378 0.00 0.00 +0.000 HD ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 71 REMARK Name = DCSD000072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.004 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.116 A ATOM 4 BR LIG 1 1.074 -2.292 5.120 0.00 0.00 -0.028 Br ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.116 A ATOM 7 BR LIG 1 -2.222 -1.820 0.669 0.00 0.00 -0.028 Br ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.026 A ENDROOT TORSDOF 0 ENDMDL MODEL 72 REMARK Name = DCSD000073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.345 -3.437 -5.642 0.00 0.00 +0.136 A ATOM 2 N LIG 1 4.150 -2.587 -6.307 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 4.145 -1.312 -5.880 0.00 0.00 +0.225 A ATOM 4 CL LIG 1 5.164 -0.222 -6.711 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 3.424 -0.810 -4.866 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.637 -1.707 -4.238 0.00 0.00 +0.154 A ATOM 7 C LIG 1 3.252 -4.775 -5.975 0.00 0.00 +0.154 A ATOM 8 N LIG 1 2.465 -5.672 -5.346 0.00 0.00 -0.200 NA ATOM 9 C LIG 1 1.744 -5.171 -4.333 0.00 0.00 +0.225 A ATOM 10 CL LIG 1 0.727 -6.261 -3.499 0.00 0.00 -0.041 Cl ATOM 11 N LIG 1 1.739 -3.896 -3.905 0.00 0.00 -0.212 NA ATOM 12 C LIG 1 2.544 -3.045 -4.570 0.00 0.00 +0.136 A ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 1.860 -1.244 -3.169 0.00 0.00 -0.292 N ATOM 14 C LIG 1 2.390 -0.119 -2.385 0.00 0.00 +0.092 C ATOM 15 C LIG 1 1.792 -0.116 -0.980 0.00 0.00 +0.021 C ATOM 16 C LIG 1 0.269 -0.154 -1.023 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -0.205 -1.354 -1.832 0.00 0.00 +0.021 C ATOM 18 C LIG 1 0.399 -1.361 -3.236 0.00 0.00 +0.092 C ENDBRANCH 6 13 BRANCH 7 19 ATOM 19 N LIG 1 4.031 -5.239 -7.041 0.00 0.00 -0.292 N ATOM 20 C LIG 1 4.478 -6.639 -6.995 0.00 0.00 +0.092 C ATOM 21 C LIG 1 5.738 -6.827 -7.836 0.00 0.00 +0.021 C ATOM 22 C LIG 1 5.544 -6.307 -9.255 0.00 0.00 +0.004 C ATOM 23 C LIG 1 5.102 -4.849 -9.224 0.00 0.00 +0.021 C ATOM 24 C LIG 1 3.845 -4.659 -8.376 0.00 0.00 +0.092 C ENDBRANCH 7 19 TORSDOF 2 ENDMDL MODEL 73 REMARK Name = DCSD000074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.518 -2.284 -0.064 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.416 -1.654 0.806 0.00 0.00 +0.000 A ATOM 3 C LIG 1 4.713 -2.294 1.104 0.00 0.00 +0.000 C ATOM 4 O LIG 1 5.007 -3.369 0.596 0.00 0.00 +0.000 OA ATOM 5 C LIG 1 5.652 -1.618 2.024 0.00 0.00 +0.000 A ATOM 6 C LIG 1 5.317 -0.392 2.602 0.00 0.00 +0.000 A ATOM 7 C LIG 1 4.019 0.248 2.304 0.00 0.00 +0.000 C ATOM 8 O LIG 1 3.726 1.323 2.812 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 6.215 0.238 3.472 0.00 0.00 +0.000 A ATOM 10 C LIG 1 7.442 -0.359 3.759 0.00 0.00 +0.000 A ATOM 11 C LIG 1 7.777 -1.583 3.182 0.00 0.00 +0.000 A ATOM 12 C LIG 1 6.885 -2.214 2.315 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.081 -0.428 1.384 0.00 0.00 +0.000 A ATOM 14 C LIG 1 1.848 0.168 1.093 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.956 -0.463 0.226 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.290 -1.687 -0.352 0.00 0.00 +0.000 A ENDROOT BRANCH 10 17 ATOM 17 S LIG 1 8.563 0.428 4.843 0.00 0.00 +0.000 S ATOM 18 O LIG 1 9.291 -0.686 5.469 0.00 0.00 +0.000 OA ATOM 19 O LIG 1 7.736 1.196 5.788 0.00 0.00 +0.000 OA ATOM 20 O LIG 1 9.378 1.269 3.953 0.00 0.00 -1.000 OA ENDBRANCH 10 17 BRANCH 15 21 ATOM 21 S LIG 1 -0.581 0.281 -0.137 0.00 0.00 +0.000 S ATOM 22 O LIG 1 -0.879 -0.173 -1.504 0.00 0.00 +0.000 OA ATOM 23 O LIG 1 -0.359 1.732 -0.035 0.00 0.00 +0.000 OA ATOM 24 O LIG 1 -1.481 -0.253 0.896 0.00 0.00 -1.000 OA ENDBRANCH 15 21 TORSDOF 2 ENDMDL MODEL 74 REMARK Name = DCSD000075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.554 1.236 -0.804 0.00 0.00 +0.186 A ATOM 2 N LIG 1 1.576 0.095 -0.199 0.00 0.00 -0.243 N ATOM 3 C LIG 1 2.836 -0.736 0.124 0.00 0.00 +0.244 C ATOM 4 O LIG 1 3.906 -0.263 -0.228 0.00 0.00 -0.272 OA ATOM 5 C LIG 1 2.662 -2.040 0.834 0.00 0.00 +0.098 C ATOM 6 C LIG 1 0.104 -0.169 0.080 0.00 0.00 +0.176 A ATOM 7 N LIG 1 -0.552 -1.115 0.646 0.00 0.00 -0.193 NA ATOM 8 C LIG 1 -1.935 -0.969 0.698 0.00 0.00 +0.247 C ATOM 9 N LIG 1 -2.660 0.018 0.241 0.00 0.00 -0.172 NA ATOM 10 C LIG 1 -2.039 1.081 -0.382 0.00 0.00 +0.302 C ATOM 11 O LIG 1 -2.584 2.067 -0.856 0.00 0.00 -0.263 OA ATOM 12 C LIG 1 -0.576 0.996 -0.475 0.00 0.00 +0.175 A ATOM 13 N LIG 1 0.289 1.813 -0.992 0.00 0.00 -0.217 NA ENDROOT BRANCH 8 14 ATOM 14 N LIG 1 -2.582 -2.014 1.313 0.00 0.00 -0.143 N ATOM 15 H LIG 1 -2.026 -2.781 1.668 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -3.952 -2.069 1.471 0.00 0.00 +0.249 C ATOM 17 O LIG 1 -4.765 -1.225 1.099 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 -4.386 -3.308 2.209 0.00 0.00 +0.097 C ENDBRANCH 8 14 TORSDOF 1 ENDMDL MODEL 75 REMARK Name = DCSD000076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.131 0.335 -0.264 0.00 0.00 +0.049 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.921 1.732 -0.843 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.958 2.857 -0.019 0.00 0.00 +0.192 A ATOM 4 C LIG 1 1.762 4.126 -0.563 0.00 0.00 +0.041 A ATOM 5 C LIG 1 1.529 4.271 -1.931 0.00 0.00 -0.001 A ATOM 6 C LIG 1 1.492 3.145 -2.754 0.00 0.00 -0.022 A ATOM 7 C LIG 1 1.241 3.300 -4.216 0.00 0.00 +0.031 C ATOM 8 C LIG 1 1.688 1.876 -2.210 0.00 0.00 -0.005 A BRANCH 3 9 ATOM 9 O LIG 1 2.186 2.735 1.319 0.00 0.00 -0.287 OA ATOM 10 H LIG 1 2.181 3.608 1.740 0.00 0.00 +0.000 HD ENDBRANCH 3 9 ENDBRANCH 1 2 BRANCH 1 14 ATOM 11 C LIG 1 5.687 -1.502 -1.873 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.436 -1.825 -2.399 0.00 0.00 -0.000 A ATOM 13 C LIG 1 3.286 -1.231 -1.878 0.00 0.00 -0.004 A ATOM 14 C LIG 1 3.387 -0.314 -0.832 0.00 0.00 -0.018 A ATOM 15 C LIG 1 4.638 0.009 -0.306 0.00 0.00 -0.004 A ATOM 16 C LIG 1 5.788 -0.585 -0.827 0.00 0.00 -0.000 A ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 C LIG 1 0.869 -0.565 -0.364 0.00 0.00 +0.026 C BRANCH 17 18 ATOM 18 C LIG 1 -0.278 -0.147 0.560 0.00 0.00 +0.073 C BRANCH 18 19 ATOM 19 N LIG 1 -1.387 -1.064 0.451 0.00 0.00 -0.275 NA BRANCH 19 20 ATOM 20 C LIG 1 -2.235 -1.016 1.651 0.00 0.00 +0.058 C ATOM 21 C LIG 1 -1.612 -1.891 2.729 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.372 0.429 2.107 0.00 0.00 +0.017 C ENDBRANCH 19 20 BRANCH 19 23 ATOM 23 C LIG 1 -2.198 -0.775 -0.740 0.00 0.00 +0.058 C ATOM 24 C LIG 1 -1.275 -0.368 -1.878 0.00 0.00 +0.017 C ATOM 25 C LIG 1 -3.019 -2.007 -1.094 0.00 0.00 +0.017 C ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 76 REMARK Name = DCSD000077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.879 1.395 -1.675 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.558 1.420 -0.375 0.00 0.00 +0.001 A ATOM 3 C LIG 1 0.495 0.585 0.153 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -0.186 -0.380 -0.773 0.00 0.00 +0.084 A ATOM 5 N LIG 1 -1.064 -1.271 -0.438 0.00 0.00 -0.208 NA ATOM 6 C LIG 1 -1.430 -1.416 0.875 0.00 0.00 +0.279 C ATOM 7 O LIG 1 -2.066 -2.391 1.276 0.00 0.00 -0.265 OA ATOM 8 C LIG 1 -1.103 -0.299 1.843 0.00 0.00 +0.058 C ATOM 9 C LIG 1 0.211 -0.292 -2.211 0.00 0.00 +0.019 A ATOM 10 C LIG 1 0.020 0.600 1.412 0.00 0.00 -0.014 C ATOM 11 C LIG 1 1.178 0.546 -2.603 0.00 0.00 +0.002 A ENDROOT BRANCH 10 12 ATOM 12 C LIG 1 0.507 1.505 2.516 0.00 0.00 +0.057 C BRANCH 12 13 ATOM 13 CA LIG 1 -0.583 2.447 3.024 0.00 0.00 +0.199 C BRANCH 13 14 ATOM 14 N LIG 1 -0.106 3.250 4.129 0.00 0.00 -0.120 NA ATOM 15 H1 LIG 1 -0.573 4.114 4.334 0.00 0.00 +0.000 HD ATOM 16 H2 LIG 1 0.536 2.840 4.782 0.00 0.00 +0.000 HD ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 -1.146 3.357 1.918 0.00 0.00 +0.382 C ATOM 18 OXT LIG 1 -2.389 3.226 1.717 0.00 0.00 -0.244 OA ATOM 19 O LIG 1 -0.324 4.125 1.347 0.00 0.00 -0.244 OA ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 10 12 TORSDOF 4 ENDMDL MODEL 77 REMARK Name = DCSD000078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.062 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.144 A ATOM 3 CL LIG 1 1.113 1.877 4.327 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.258 A ATOM 6 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.199 NA ATOM 7 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.144 A ATOM 8 CL LIG 1 0.112 -0.065 -0.617 0.00 0.00 -0.061 Cl ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 -2.636 -1.171 3.329 0.00 0.00 -0.086 N ATOM 10 H LIG 1 -2.885 -1.065 4.291 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -3.208 -1.692 2.697 0.00 0.00 +0.000 HD ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 78 REMARK Name = DCSD000079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.125 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.287 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.172 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.262 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.172 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.287 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.637 -1.170 3.328 0.00 0.00 -0.086 N ATOM 8 H LIG 1 -2.886 -1.065 4.290 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -3.210 -1.690 2.696 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 O LIG 1 0.966 1.702 4.062 0.00 0.00 -0.265 OA ATOM 11 H LIG 1 1.691 2.129 3.585 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 6 12 ATOM 12 O LIG 1 0.085 0.002 -0.275 0.00 0.00 -0.265 OA ATOM 13 H LIG 1 0.863 0.539 -0.481 0.00 0.00 +0.000 HD ENDBRANCH 6 12 TORSDOF 3 ENDMDL MODEL 79 REMARK Name = DCSD000080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.115 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.232 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.176 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.262 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.176 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.232 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.637 -1.170 3.328 0.00 0.00 -0.086 N ATOM 8 H LIG 1 -2.886 -1.065 4.290 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -3.210 -1.690 2.696 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 O LIG 1 0.966 1.702 4.062 0.00 0.00 -0.456 OA ATOM 11 C LIG 1 0.548 1.716 5.422 0.00 0.00 +0.254 C ENDBRANCH 2 10 BRANCH 6 12 ATOM 12 O LIG 1 0.085 0.002 -0.275 0.00 0.00 -0.456 OA ATOM 13 C LIG 1 -0.768 -0.825 -1.057 0.00 0.00 +0.254 C ENDBRANCH 6 12 TORSDOF 3 ENDMDL MODEL 80 REMARK Name = DCSD000081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.088 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.146 A ATOM 3 CL LIG 1 1.113 1.877 4.327 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.260 A ATOM 6 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.176 NA ATOM 7 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.230 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -2.635 -1.172 3.329 0.00 0.00 -0.086 N ATOM 9 H LIG 1 -2.884 -1.066 4.291 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -3.208 -1.692 2.696 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 7 11 ATOM 11 O LIG 1 0.087 -0.001 -0.274 0.00 0.00 -0.456 OA ATOM 12 C LIG 1 -0.766 -0.828 -1.056 0.00 0.00 +0.254 C ENDBRANCH 7 11 TORSDOF 2 ENDMDL MODEL 81 REMARK Name = DCSD000082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.050 A ATOM 4 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.048 S ATOM 5 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.201 A ATOM 6 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.222 NA ATOM 7 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.085 A ATOM 8 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 -0.004 A ATOM 9 C LIG 1 2.938 -0.315 -3.566 0.00 0.00 +0.033 C ATOM 10 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 -0.003 A ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 -0.200 -3.947 -5.916 0.00 0.00 -0.100 N ATOM 12 H LIG 1 -1.032 -4.531 -6.052 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.473 -3.926 -6.690 0.00 0.00 +0.000 HD ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 82 REMARK Name = DCSD000083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 -0.169 0.310 -0.717 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.107 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.225 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.170 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.038 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 1.014 -2.071 4.693 0.00 0.00 -0.107 N ATOM 9 H LIG 1 0.391 -2.752 5.070 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.875 -1.840 5.138 0.00 0.00 +0.000 HD ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 83 REMARK Name = DCSD000084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.515 -0.778 4.897 0.00 0.00 +0.062 A ATOM 2 C LIG 1 -0.671 -0.434 4.248 0.00 0.00 +0.092 A ATOM 3 C LIG 1 -1.813 -0.138 4.993 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.769 -0.185 6.386 0.00 0.00 +0.077 A ATOM 5 C LIG 1 -0.583 -0.529 7.035 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.559 -0.826 6.291 0.00 0.00 +0.080 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.738 -0.381 2.838 0.00 0.00 -0.128 N ATOM 8 H LIG 1 0.066 -0.639 2.304 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -1.612 -0.178 2.401 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 -0.538 -0.574 8.454 0.00 0.00 +0.081 N ATOM 11 O LIG 1 0.538 -0.886 9.018 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 -1.576 -0.301 9.104 0.00 0.00 -0.576 OA ENDBRANCH 5 10 BRANCH 1 13 ATOM 13 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.197 C ATOM 14 O LIG 1 1.935 -2.285 3.809 0.00 0.00 -0.286 OA BRANCH 13 18 ATOM 15 C LIG 1 4.595 1.862 3.046 0.00 0.00 +0.000 A ATOM 16 C LIG 1 3.454 2.219 3.764 0.00 0.00 +0.000 A ATOM 17 C LIG 1 2.520 1.245 4.120 0.00 0.00 +0.003 A ATOM 18 C LIG 1 2.728 -0.085 3.758 0.00 0.00 +0.039 A ATOM 19 C LIG 1 3.869 -0.443 3.040 0.00 0.00 +0.003 A ATOM 20 C LIG 1 4.803 0.531 2.684 0.00 0.00 +0.000 A ENDBRANCH 13 18 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 84 REMARK Name = DCSD000085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.023 A ATOM 2 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.089 A ATOM 3 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.222 NA ATOM 4 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.201 A ATOM 5 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.048 S ATOM 6 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.053 A ATOM 7 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.045 A ATOM 8 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.139 A ATOM 9 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.038 A ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 -0.199 -3.947 -5.917 0.00 0.00 -0.100 N ATOM 11 H LIG 1 -1.031 -4.531 -6.053 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.474 -3.925 -6.690 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 8 13 ATOM 13 O LIG 1 -0.056 0.119 0.243 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.260 -0.273 0.897 0.00 0.00 +0.253 C ENDBRANCH 8 13 TORSDOF 2 ENDMDL MODEL 85 REMARK Name = DCSD000086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.002 A ATOM 2 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.089 A ATOM 4 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.201 A ATOM 6 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.048 S ATOM 7 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.050 A ATOM 8 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.008 A ATOM 9 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.001 A ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -0.200 -3.947 -5.917 0.00 0.00 -0.100 N ATOM 11 H LIG 1 -1.032 -4.531 -6.053 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.473 -3.925 -6.690 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 1 ENDMDL MODEL 86 REMARK Name = DCSD000087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.605 -3.009 -2.633 0.00 0.00 +0.079 C ATOM 2 N LIG 1 3.999 -2.927 -3.857 0.00 0.00 -0.268 NA ATOM 3 C LIG 1 3.391 -1.966 -4.761 0.00 0.00 +0.001 C ATOM 4 C LIG 1 1.947 -2.394 -5.015 0.00 0.00 -0.105 C ATOM 5 N LIG 1 1.065 -1.939 -3.955 0.00 0.00 -0.236 N ATOM 6 H LIG 1 0.098 -1.764 -4.213 0.00 0.00 -0.240 HD ATOM 7 C LIG 1 1.391 -1.724 -2.628 0.00 0.00 +0.067 A ATOM 8 C LIG 1 0.477 -0.959 -1.870 0.00 0.00 +0.110 A ATOM 9 C LIG 1 0.726 -0.594 -0.547 0.00 0.00 +0.401 A ATOM 10 C LIG 1 1.913 -0.976 0.057 0.00 0.00 +0.058 A ATOM 11 CL LIG 1 2.246 -0.515 1.680 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 2.833 -1.737 -0.659 0.00 0.00 -0.226 A ATOM 13 C LIG 1 2.576 -2.134 -1.988 0.00 0.00 +0.033 A ENDROOT BRANCH 1 16 ATOM 14 C LIG 1 6.210 -5.092 -0.851 0.00 0.00 +0.093 A ATOM 15 C LIG 1 5.617 -4.087 -1.615 0.00 0.00 -0.237 A ATOM 16 C LIG 1 4.236 -4.087 -1.815 0.00 0.00 +0.045 A ATOM 17 C LIG 1 3.450 -5.092 -1.252 0.00 0.00 +0.141 A ATOM 18 F LIG 1 2.122 -5.103 -1.438 0.00 0.00 -0.204 F ATOM 19 C LIG 1 4.043 -6.097 -0.488 0.00 0.00 +0.123 A ATOM 20 C LIG 1 5.424 -6.097 -0.288 0.00 0.00 +0.391 A ENDBRANCH 1 16 BRANCH 4 21 ATOM 21 C LIG 1 1.450 -1.810 -6.339 0.00 0.00 -0.348 C BRANCH 21 22 ATOM 22 N LIG 1 0.107 -2.223 -6.571 0.00 0.00 -0.129 NA ATOM 23 H LIG 1 -0.487 -1.684 -7.192 0.00 0.00 -0.240 HD ATOM 24 H LIG 1 -0.193 -3.149 -6.287 0.00 0.00 +0.388 HD ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 3 ENDMDL MODEL 87 REMARK Name = DCSD000088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.654 -1.990 1.929 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.092 A ATOM 3 C LIG 1 2.109 -0.699 -0.039 0.00 0.00 +0.039 A ATOM 4 C LIG 1 1.031 -0.127 0.636 0.00 0.00 +0.129 A ATOM 5 C LIG 1 0.764 -0.486 1.957 0.00 0.00 +0.212 A ATOM 6 C LIG 1 1.576 -1.418 2.604 0.00 0.00 +0.045 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.216 0.814 -0.031 0.00 0.00 -0.125 N ATOM 8 H LIG 1 -0.526 1.256 0.470 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.454 1.090 -0.962 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 N LIG 1 4.025 -2.217 -0.082 0.00 0.00 -0.101 N ATOM 11 H LIG 1 4.257 -3.176 0.227 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 S LIG 1 5.390 -1.225 -0.426 0.00 0.00 +0.076 S ATOM 13 O LIG 1 4.982 0.137 -0.708 0.00 0.00 -0.153 OA ATOM 14 O LIG 1 6.258 -1.940 -1.343 0.00 0.00 -0.153 OA BRANCH 12 15 ATOM 15 C LIG 1 6.194 -1.236 1.161 0.00 0.00 +0.206 C BRANCH 15 16 ATOM 16 C LIG 1 7.468 -0.413 1.150 0.00 0.00 +0.170 C BRANCH 16 17 ATOM 17 O LIG 1 8.392 -0.941 0.207 0.00 0.00 -0.349 OA ATOM 18 C LIG 1 9.602 -0.196 0.191 0.00 0.00 +0.174 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 12 ENDBRANCH 2 10 BRANCH 5 19 ATOM 19 O LIG 1 -0.286 0.060 2.633 0.00 0.00 -0.285 OA ATOM 20 H LIG 1 -0.327 -0.298 3.533 0.00 0.00 +0.000 HD ENDBRANCH 5 19 TORSDOF 7 ENDMDL MODEL 88 REMARK Name = DCSD000089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.005 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.038 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.170 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.013 -2.072 4.693 0.00 0.00 -0.107 N ATOM 8 H LIG 1 0.390 -2.753 5.070 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.874 -1.841 5.138 0.00 0.00 +0.000 HD ENDBRANCH 3 7 TORSDOF 1 ENDMDL MODEL 89 REMARK Name = DCSD000090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.061 A ATOM 2 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 -0.048 S ATOM 3 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.201 A ATOM 4 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 -0.218 NA ATOM 5 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.135 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 0.037 -4.597 1.293 0.00 0.00 -0.100 N ATOM 7 H LIG 1 0.448 -5.136 0.522 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -0.181 -5.119 2.148 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 -1.011 -0.146 2.686 0.00 0.00 +0.293 C ATOM 10 O LIG 1 -1.040 1.061 2.374 0.00 0.00 -0.278 OA BRANCH 9 11 ATOM 11 C LIG 1 -1.536 -0.326 4.107 0.00 0.00 +0.428 C ATOM 12 O LIG 1 -1.552 -1.522 4.516 0.00 0.00 -0.237 OA ATOM 13 O LIG 1 -1.899 0.724 4.714 0.00 0.00 -0.237 OA ENDBRANCH 9 11 ENDBRANCH 5 9 TORSDOF 3 ENDMDL MODEL 90 REMARK Name = DCSD000091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.153 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.110 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.055 A ATOM 6 CL LIG 1 -0.554 0.216 2.822 0.00 0.00 -0.083 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.010 A ATOM 8 C LIG 1 -0.283 0.163 -0.247 0.00 0.00 +0.032 C ENDROOT BRANCH 2 9 ATOM 9 S LIG 1 4.258 -2.340 -0.273 0.00 0.00 +0.142 S ATOM 10 O LIG 1 5.445 -1.762 0.372 0.00 0.00 -0.140 OA ATOM 11 O LIG 1 4.080 -1.917 -1.671 0.00 0.00 -0.140 OA ATOM 12 O LIG 1 4.083 -3.783 -0.063 0.00 0.00 -0.043 OA ENDBRANCH 2 9 BRANCH 3 13 ATOM 13 N LIG 1 3.916 -2.248 2.753 0.00 0.00 -0.127 N ATOM 14 H LIG 1 4.711 -2.617 2.275 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 3.879 -2.205 3.751 0.00 0.00 +0.000 HD ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 91 REMARK Name = DCSD000092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.290 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.078 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.042 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.933 -2.257 2.735 0.00 0.00 +0.081 N ATOM 8 O LIG 1 3.876 -2.266 3.989 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 4.894 -2.767 2.110 0.00 0.00 -0.576 OA ENDBRANCH 3 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.361 0.114 2.657 0.00 0.00 +0.185 C ATOM 11 O LIG 1 -1.282 0.657 2.015 0.00 0.00 -0.290 OA BRANCH 10 12 ATOM 12 C LIG 1 -0.389 0.080 4.186 0.00 0.00 +0.136 C ATOM 13 BR LIG 1 -2.029 0.864 4.873 0.00 0.00 -0.072 Br ENDBRANCH 10 12 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 92 REMARK Name = DCSD000093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.036 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.009 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.099 2.640 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.628 1.973 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.184 C ATOM 11 O LIG 1 4.980 -2.749 0.547 0.00 0.00 -0.290 OA BRANCH 10 12 ATOM 12 C LIG 1 4.073 -2.194 -1.623 0.00 0.00 +0.136 C ATOM 13 BR LIG 1 5.630 -3.128 -2.316 0.00 0.00 -0.072 Br ENDBRANCH 10 12 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 93 REMARK Name = DCSD000094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.036 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.003 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.184 C ATOM 8 O LIG 1 2.673 -1.643 4.776 0.00 0.00 -0.290 OA BRANCH 7 9 ATOM 9 C LIG 1 0.563 -0.466 4.848 0.00 0.00 +0.136 C ATOM 10 BR LIG 1 0.783 -0.551 6.777 0.00 0.00 -0.072 Br ENDBRANCH 7 9 ENDBRANCH 4 7 TORSDOF 2 ENDMDL MODEL 94 REMARK Name = DCSD000095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.606 -1.106 0.213 0.00 0.00 +0.396 C ATOM 2 O LIG 1 -1.107 -1.985 -0.469 0.00 0.00 -0.238 OA ATOM 3 N LIG 1 -0.541 -1.031 1.573 0.00 0.00 +0.031 N ATOM 4 H LIG 1 -0.913 -1.722 2.213 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.086 0.108 1.909 0.00 0.00 +0.340 C ATOM 6 N LIG 1 0.486 0.868 0.938 0.00 0.00 -0.063 NA ATOM 7 C LIG 1 0.080 0.148 -0.296 0.00 0.00 +0.268 C ATOM 8 C LIG 1 1.304 -0.160 -1.164 0.00 0.00 +0.061 C ATOM 9 C LIG 1 1.183 0.780 -2.358 0.00 0.00 +0.005 C ATOM 10 C LIG 1 -0.317 0.911 -2.557 0.00 0.00 +0.005 C ATOM 11 C LIG 1 -0.853 1.027 -1.136 0.00 0.00 +0.061 C ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 0.285 0.440 3.349 0.00 0.00 +0.121 C BRANCH 12 13 ATOM 13 C LIG 1 -0.924 1.181 3.914 0.00 0.00 +0.013 C BRANCH 13 14 ATOM 14 C LIG 1 -0.778 1.485 5.407 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -2.021 2.167 5.959 0.00 0.00 +0.000 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 95 REMARK Name = DCSD000096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.983 1.843 -0.513 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.183 2.484 -0.852 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -3.357 1.716 -0.933 0.00 0.00 +0.040 A ATOM 4 C LIG 1 -3.279 0.351 -0.675 0.00 0.00 +0.145 A ATOM 5 O LIG 1 -4.508 -0.224 -0.801 0.00 0.00 -0.458 OA ATOM 6 C LIG 1 -5.374 0.766 -1.140 0.00 0.00 +0.126 A ATOM 7 C LIG 1 -2.101 -0.313 -0.336 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -4.721 1.973 -1.234 0.00 0.00 +0.072 A ATOM 9 C LIG 1 -0.946 0.470 -0.260 0.00 0.00 +0.003 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -5.340 3.222 -1.573 0.00 0.00 +0.198 C ATOM 11 O LIG 1 -6.342 3.263 -2.320 0.00 0.00 -0.286 OA BRANCH 10 12 ATOM 12 C LIG 1 -4.844 4.549 -1.065 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -4.429 5.529 -1.967 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -3.969 6.759 -1.497 0.00 0.00 +0.042 A ATOM 15 C LIG 1 -3.923 7.009 -0.126 0.00 0.00 +0.196 A ATOM 16 C LIG 1 -4.338 6.029 0.776 0.00 0.00 +0.042 A ATOM 17 C LIG 1 -4.798 4.799 0.306 0.00 0.00 +0.006 A BRANCH 15 18 ATOM 18 O LIG 1 -3.474 8.209 0.332 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 -3.502 8.231 1.302 0.00 0.00 +0.000 HD ENDBRANCH 15 18 ENDBRANCH 10 12 ENDBRANCH 8 10 BRANCH 6 20 ATOM 20 C LIG 1 -6.775 0.357 -1.326 0.00 0.00 +0.065 C BRANCH 20 21 ATOM 21 C LIG 1 -7.673 0.737 -0.128 0.00 0.00 +0.008 C BRANCH 21 22 ATOM 22 C LIG 1 -9.118 0.270 -0.309 0.00 0.00 +0.001 C ATOM 23 C LIG 1 -9.972 0.620 0.900 0.00 0.00 +0.000 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 6 20 TORSDOF 6 ENDMDL MODEL 96 REMARK Name = DCSD000097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.018 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.329 0.903 1.018 0.00 0.00 +0.033 C ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.114 A ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.155 A ATOM 6 CL LIG 1 0.936 -2.273 4.954 0.00 0.00 -0.060 Cl ATOM 7 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 8 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 4 9 ATOM 9 N LIG 1 2.823 -0.279 3.603 0.00 0.00 -0.126 N ATOM 10 H LIG 1 3.018 -0.725 4.477 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.489 0.333 3.175 0.00 0.00 +0.000 HD ENDBRANCH 4 9 TORSDOF 1 ENDMDL MODEL 97 REMARK Name = DCSD000098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.091 -1.352 0.326 0.00 0.00 +0.044 A ATOM 2 C LIG 1 1.778 -1.205 -0.109 0.00 0.00 +0.173 A ATOM 3 C LIG 1 1.026 -0.123 0.335 0.00 0.00 +0.174 A ATOM 4 C LIG 1 1.588 0.808 1.213 0.00 0.00 +0.059 A ATOM 5 C LIG 1 2.900 0.685 1.665 0.00 0.00 +0.090 A ATOM 6 N LIG 1 3.423 1.591 2.510 0.00 0.00 -0.216 NA ATOM 7 C LIG 1 4.700 1.393 2.895 0.00 0.00 +0.225 A ATOM 8 CL LIG 1 5.359 2.550 3.966 0.00 0.00 -0.041 Cl ATOM 9 N LIG 1 5.511 0.387 2.528 0.00 0.00 -0.199 NA ATOM 10 C LIG 1 4.955 -0.501 1.683 0.00 0.00 +0.174 A ATOM 11 C LIG 1 3.649 -0.412 1.209 0.00 0.00 +0.056 A ENDROOT BRANCH 10 12 ATOM 12 N LIG 1 5.772 -1.583 1.270 0.00 0.00 -0.107 N ATOM 13 H LIG 1 6.689 -1.666 1.649 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 5.378 -2.287 0.683 0.00 0.00 +0.000 HD ENDBRANCH 10 12 BRANCH 2 15 ATOM 15 O LIG 1 1.243 -2.120 -0.963 0.00 0.00 -0.468 OA ATOM 16 C LIG 1 1.393 -1.869 -2.360 0.00 0.00 +0.253 C ENDBRANCH 2 15 BRANCH 3 17 ATOM 17 O LIG 1 -0.261 0.043 -0.080 0.00 0.00 -0.468 OA ATOM 18 C LIG 1 -1.280 -0.566 0.710 0.00 0.00 +0.253 C ENDBRANCH 3 17 TORSDOF 3 ENDMDL MODEL 98 REMARK Name = DCSD000099 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 CL LIG 1 -0.554 0.216 2.822 0.00 0.00 +0.000 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.283 0.163 -0.247 0.00 0.00 +0.000 C ENDROOT BRANCH 2 9 ATOM 9 S LIG 1 4.258 -2.340 -0.273 0.00 0.00 +0.000 S ATOM 10 O LIG 1 5.445 -1.762 0.372 0.00 0.00 +0.000 OA ATOM 11 O LIG 1 4.080 -1.917 -1.671 0.00 0.00 +0.000 OA ATOM 12 O LIG 1 4.083 -3.783 -0.063 0.00 0.00 -1.000 OA ENDBRANCH 2 9 BRANCH 3 13 ATOM 13 N LIG 1 3.916 -2.248 2.753 0.00 0.00 +0.000 N ATOM 14 H LIG 1 4.711 -2.617 2.275 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 3.879 -2.205 3.751 0.00 0.00 +0.000 HD ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 99 REMARK Name = DCSD000100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.145 A ATOM 5 CL LIG 1 0.940 -2.270 4.953 0.00 0.00 -0.061 Cl ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.108 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 2.883 -0.249 3.615 0.00 0.00 +0.390 C ATOM 9 O LIG 1 3.949 -0.945 3.421 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 2.853 0.763 4.412 0.00 0.00 -0.240 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 100 REMARK Name = DCSD000101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.267 -2.117 1.911 0.00 0.00 +0.068 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.010 A ATOM 3 C LIG 1 2.429 -0.003 2.049 0.00 0.00 +0.001 A ATOM 4 C LIG 1 2.526 0.034 0.658 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.994 -1.004 -0.106 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.364 -2.080 0.520 0.00 0.00 +0.010 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.719 -1.081 4.125 0.00 0.00 +0.001 A ATOM 8 C LIG 1 2.735 -1.666 4.879 0.00 0.00 -0.000 A ATOM 9 C LIG 1 2.657 -1.668 6.272 0.00 0.00 -0.003 A ATOM 10 C LIG 1 1.562 -1.085 6.910 0.00 0.00 -0.011 A ATOM 11 C LIG 1 0.546 -0.500 6.155 0.00 0.00 -0.003 A ATOM 12 C LIG 1 0.624 -0.497 4.763 0.00 0.00 -0.000 A BRANCH 10 13 ATOM 13 C LIG 1 1.479 -1.087 8.399 0.00 0.00 +0.094 C ATOM 14 BR LIG 1 0.148 -2.384 8.974 0.00 0.00 -0.076 Br ENDBRANCH 10 13 ENDBRANCH 2 7 BRANCH 1 15 ATOM 15 C LIG 1 0.613 -3.238 2.518 0.00 0.00 +0.100 C ATOM 16 N LIG 1 0.084 -4.147 3.010 0.00 0.00 -0.191 NA ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 101 REMARK Name = DCSD000102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.267 -2.117 1.911 0.00 0.00 +0.068 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.010 A ATOM 3 C LIG 1 2.429 -0.003 2.049 0.00 0.00 +0.001 A ATOM 4 C LIG 1 2.526 0.034 0.658 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.994 -1.004 -0.106 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.364 -2.080 0.520 0.00 0.00 +0.010 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.719 -1.081 4.125 0.00 0.00 +0.001 A ATOM 8 C LIG 1 2.735 -1.666 4.879 0.00 0.00 -0.000 A ATOM 9 C LIG 1 2.657 -1.668 6.272 0.00 0.00 -0.004 A ATOM 10 C LIG 1 1.562 -1.085 6.910 0.00 0.00 -0.022 A ATOM 11 C LIG 1 1.479 -1.087 8.399 0.00 0.00 +0.031 C ATOM 12 C LIG 1 0.546 -0.500 6.155 0.00 0.00 -0.004 A ATOM 13 C LIG 1 0.624 -0.497 4.763 0.00 0.00 -0.000 A ENDBRANCH 2 7 BRANCH 1 14 ATOM 14 C LIG 1 0.613 -3.238 2.518 0.00 0.00 +0.100 C ATOM 15 N LIG 1 0.084 -4.147 3.010 0.00 0.00 -0.191 NA ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 102 REMARK Name = DCSD000103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.232 -8.126 -0.680 0.00 0.00 +0.009 A ATOM 2 C LIG 1 1.964 -7.859 0.663 0.00 0.00 +0.069 A ATOM 3 C LIG 1 1.550 -6.585 1.051 0.00 0.00 +0.145 A ATOM 4 C LIG 1 1.405 -5.578 0.097 0.00 0.00 +0.074 A ATOM 5 C LIG 1 1.673 -5.845 -1.245 0.00 0.00 +0.142 A ATOM 6 C LIG 1 2.087 -7.119 -1.634 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.120 -8.925 1.642 0.00 0.00 +0.176 C ATOM 8 O LIG 1 2.428 -8.758 2.823 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 1.883 -10.332 1.177 0.00 0.00 +0.077 C ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 O LIG 1 1.282 -6.304 2.358 0.00 0.00 -0.464 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.039 -5.867 2.669 0.00 0.00 +0.314 C BRANCH 11 12 ATOM 12 C LIG 1 -0.372 -6.287 4.076 0.00 0.00 +0.362 C ATOM 13 O LIG 1 0.373 -6.919 4.814 0.00 0.00 -0.246 OA BRANCH 12 14 ATOM 14 O LIG 1 -1.627 -5.849 4.385 0.00 0.00 -0.446 OA BRANCH 14 15 ATOM 15 C LIG 1 -2.087 -6.174 5.701 0.00 0.00 +0.209 C ATOM 16 C LIG 1 -3.484 -5.622 5.886 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 3 10 BRANCH 5 17 ATOM 17 O LIG 1 1.530 -4.856 -2.183 0.00 0.00 -0.471 OA BRANCH 17 18 ATOM 18 C LIG 1 0.546 -3.862 -1.920 0.00 0.00 +0.231 C BRANCH 18 19 ATOM 19 C LIG 1 -0.020 -3.366 -3.213 0.00 0.00 +0.012 C ATOM 20 C LIG 1 -0.039 -2.104 -3.683 0.00 0.00 -0.044 C ATOM 21 C LIG 1 0.528 -0.903 -2.980 0.00 0.00 +0.026 C ATOM 22 C LIG 1 -0.666 -1.800 -5.018 0.00 0.00 +0.026 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 5 17 TORSDOF 9 ENDMDL MODEL 103 REMARK Name = DCSD000104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.620 -2.472 1.044 0.00 0.00 +0.002 A ATOM 2 C LIG 1 1.486 -1.540 0.623 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.920 -0.291 0.102 0.00 0.00 +0.102 A ATOM 4 N LIG 1 1.522 0.755 -0.362 0.00 0.00 -0.191 NA ATOM 5 C LIG 1 0.559 1.669 -0.730 0.00 0.00 +0.350 C ATOM 6 O LIG 1 0.629 2.786 -1.210 0.00 0.00 -0.244 OA ATOM 7 N LIG 1 -0.837 1.016 -0.415 0.00 0.00 -0.276 N ATOM 8 C LIG 1 -0.560 -0.137 0.073 0.00 0.00 +0.082 A ATOM 9 C LIG 1 -1.433 -1.204 0.553 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -0.822 -2.306 1.010 0.00 0.00 +0.002 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -2.099 1.689 -0.676 0.00 0.00 +0.146 C BRANCH 11 12 ATOM 12 C LIG 1 -2.478 2.506 0.543 0.00 0.00 +0.207 C BRANCH 12 13 ATOM 13 O LIG 1 -2.645 1.637 1.655 0.00 0.00 -0.218 OA ATOM 14 H LIG 1 -2.886 2.195 2.412 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 7 11 TORSDOF 3 ENDMDL MODEL 104 REMARK Name = DCSD000105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 105 REMARK Name = DCSD000106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.039 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.196 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.042 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.972 -2.279 2.732 0.00 0.00 +0.010 C ATOM 8 C LIG 1 4.328 -3.579 2.636 0.00 0.00 +0.086 C BRANCH 8 9 ATOM 9 C LIG 1 5.489 -4.169 3.449 0.00 0.00 +0.388 C ATOM 10 O LIG 1 5.738 -5.397 3.288 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 6.067 -3.332 4.203 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 3 7 BRANCH 4 12 ATOM 12 O LIG 1 1.733 -1.084 4.038 0.00 0.00 -0.287 OA ATOM 13 H LIG 1 0.921 -0.645 4.334 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 3 ENDMDL MODEL 106 REMARK Name = DCSD000107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.050 A ATOM 4 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.049 S ATOM 5 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.198 A ATOM 6 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.222 NA ATOM 7 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.085 A ATOM 8 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 -0.004 A ATOM 9 C LIG 1 2.938 -0.315 -3.566 0.00 0.00 +0.033 C ATOM 10 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 -0.003 A ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 -0.200 -3.947 -5.916 0.00 0.00 -0.103 N ATOM 12 H LIG 1 -1.024 -4.566 -6.012 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 N LIG 1 0.839 -4.213 -6.822 0.00 0.00 +0.006 NA ATOM 14 H LIG 1 1.148 -5.175 -6.688 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.487 -4.160 -7.776 0.00 0.00 +0.000 HD ENDBRANCH 11 13 ENDBRANCH 5 11 TORSDOF 2 ENDMDL MODEL 107 REMARK Name = DCSD000108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.161 1.274 0.355 0.00 0.00 +0.112 A ATOM 2 S LIG 1 -1.570 1.896 0.206 0.00 0.00 -0.043 S ATOM 3 C LIG 1 -1.041 0.267 0.113 0.00 0.00 +0.169 A ATOM 4 S LIG 1 0.606 -0.152 -0.067 0.00 0.00 -0.021 S ATOM 5 N LIG 1 -2.001 -0.630 0.190 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.245 -0.039 0.331 0.00 0.00 -0.145 NA ATOM 7 C LIG 1 -4.303 2.200 0.495 0.00 0.00 +0.061 C ENDROOT TORSDOF 0 ENDMDL MODEL 108 REMARK Name = DCSD000109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.002 A ATOM 2 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.088 A ATOM 4 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.231 NA ATOM 5 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.146 A ATOM 6 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.059 S ATOM 7 S LIG 1 -0.179 -4.130 -6.226 0.00 0.00 -0.023 S ATOM 8 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.008 A ATOM 10 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 109 REMARK Name = DCSD000110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.107 A ATOM 2 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 -0.230 NA ATOM 3 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.146 A ATOM 4 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 -0.059 S ATOM 5 S LIG 1 0.046 -4.949 1.371 0.00 0.00 -0.023 S ATOM 6 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.058 A ENDROOT TORSDOF 0 ENDMDL MODEL 110 REMARK Name = DCSD000111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.038 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.145 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.111 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.106 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.021 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.587 0.234 2.798 0.00 0.00 +0.009 S ATOM 8 O LIG 1 -0.704 -0.382 4.112 0.00 0.00 -0.169 OA ATOM 9 O LIG 1 -1.729 0.234 1.895 0.00 0.00 -0.169 OA BRANCH 7 10 ATOM 10 C LIG 1 -0.096 1.923 3.059 0.00 0.00 +0.156 C ATOM 11 C LIG 1 -1.166 2.705 3.788 0.00 0.00 +0.028 C ENDBRANCH 7 10 ENDBRANCH 5 7 BRANCH 2 12 ATOM 12 O LIG 1 3.966 -2.186 -0.068 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 5.076 -1.337 -0.354 0.00 0.00 +0.253 C ENDBRANCH 2 12 BRANCH 3 14 ATOM 14 C LIG 1 3.950 -2.268 2.773 0.00 0.00 +0.344 C ATOM 15 O LIG 1 4.637 -3.217 2.379 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 4.102 -1.663 3.990 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 5.129 -2.180 4.843 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 3 14 TORSDOF 5 ENDMDL MODEL 111 REMARK Name = DCSD000112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.138 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.190 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.323 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.153 NA ATOM 5 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.312 A ATOM 6 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.217 A ATOM 7 F LIG 1 1.639 1.561 1.383 0.00 0.00 -0.197 F ENDROOT BRANCH 3 8 ATOM 8 O LIG 1 -2.605 -1.156 3.316 0.00 0.00 -0.443 OA ATOM 9 C LIG 1 -2.870 -1.020 4.705 0.00 0.00 +0.256 C ENDBRANCH 3 8 BRANCH 5 10 ATOM 10 O LIG 1 0.964 1.703 4.063 0.00 0.00 -0.263 OA ATOM 11 H LIG 1 0.592 1.639 4.954 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 112 REMARK Name = DCSD000113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.459 3.656 -2.620 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -0.635 3.015 -1.395 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.391 1.647 -1.282 0.00 0.00 +0.011 A ATOM 4 C LIG 1 0.030 0.919 -2.395 0.00 0.00 -0.246 A ATOM 5 C LIG 1 0.207 1.561 -3.621 0.00 0.00 -0.022 A ATOM 6 C LIG 1 0.657 0.783 -4.811 0.00 0.00 +0.031 C ATOM 7 C LIG 1 -0.037 2.929 -3.734 0.00 0.00 -0.242 A ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 -1.185 7.813 -3.030 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.213 6.962 -2.626 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.975 5.594 -2.491 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.707 5.077 -2.760 0.00 0.00 +0.003 A ATOM 12 C LIG 1 0.322 5.929 -3.164 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.083 7.296 -3.299 0.00 0.00 +0.000 A ENDBRANCH 1 11 BRANCH 2 14 ATOM 14 O LIG 1 -1.046 3.718 -0.298 0.00 0.00 -0.472 OA ATOM 15 C LIG 1 -0.029 4.290 0.520 0.00 0.00 +0.253 C ENDBRANCH 2 14 BRANCH 3 16 ATOM 16 C LIG 1 -0.576 0.934 0.035 0.00 0.00 +0.512 C BRANCH 16 17 ATOM 17 C LIG 1 -2.038 0.604 0.362 0.00 0.00 +0.503 C BRANCH 17 18 ATOM 18 C LIG 1 -2.244 -0.085 1.710 0.00 0.00 -0.409 C BRANCH 18 19 ATOM 19 N LIG 1 -1.567 -1.350 1.794 0.00 0.00 -0.275 NA BRANCH 19 20 ATOM 20 C LIG 1 -1.322 -1.735 3.193 0.00 0.00 +0.058 C ATOM 21 C LIG 1 -0.069 -1.027 3.687 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.541 -1.372 4.030 0.00 0.00 +0.017 C ENDBRANCH 19 20 BRANCH 19 23 ATOM 23 C LIG 1 -2.329 -2.413 1.119 0.00 0.00 +0.058 C ATOM 24 C LIG 1 -2.967 -1.839 -0.137 0.00 0.00 +0.017 C ATOM 25 C LIG 1 -1.393 -3.569 0.798 0.00 0.00 +0.017 C ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 8 ENDMDL MODEL 113 REMARK Name = DCSD000114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.038 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.145 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.111 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.106 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.021 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.587 0.234 2.798 0.00 0.00 +0.011 S ATOM 8 O LIG 1 -0.704 -0.382 4.112 0.00 0.00 -0.169 OA ATOM 9 O LIG 1 -1.729 0.234 1.895 0.00 0.00 -0.169 OA ATOM 10 C LIG 1 -0.096 1.923 3.059 0.00 0.00 +0.182 C ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 O LIG 1 3.966 -2.186 -0.068 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 5.076 -1.337 -0.354 0.00 0.00 +0.253 C ENDBRANCH 2 11 BRANCH 3 13 ATOM 13 C LIG 1 3.950 -2.268 2.773 0.00 0.00 +0.344 C ATOM 14 O LIG 1 4.637 -3.217 2.379 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 4.102 -1.663 3.990 0.00 0.00 -0.441 OA ATOM 16 C LIG 1 5.129 -2.180 4.843 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 114 REMARK Name = DCSD000115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.085 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.001 A ATOM 5 C LIG 1 1.753 -1.101 4.172 0.00 0.00 +0.033 C ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.077 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 3.937 -2.259 2.713 0.00 0.00 -0.128 N ATOM 9 H LIG 1 3.883 -2.316 3.709 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 4.673 -2.703 2.204 0.00 0.00 +0.000 HD ENDBRANCH 3 8 BRANCH 6 11 ATOM 11 C LIG 1 -0.387 0.129 2.643 0.00 0.00 +0.388 C ATOM 12 O LIG 1 -0.324 1.373 2.963 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 -1.414 -0.603 2.899 0.00 0.00 -0.241 OA ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 115 REMARK Name = DCSD000116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.286 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.054 A ATOM 5 C LIG 1 1.749 -1.097 4.172 0.00 0.00 +0.038 C ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.082 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 3.946 -2.266 2.714 0.00 0.00 +0.081 N ATOM 9 O LIG 1 3.870 -3.487 2.985 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 4.931 -1.567 3.049 0.00 0.00 -0.576 OA ENDBRANCH 3 8 BRANCH 6 11 ATOM 11 C LIG 1 -0.388 0.128 2.642 0.00 0.00 +0.388 C ATOM 12 O LIG 1 -0.326 1.373 2.963 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 -1.415 -0.604 2.897 0.00 0.00 -0.241 OA ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 116 REMARK Name = DCSD000117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.994 -0.697 -0.418 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.826 -1.374 -1.316 0.00 0.00 +0.005 A ATOM 3 C LIG 1 2.317 -1.892 -2.516 0.00 0.00 +0.059 A ATOM 4 C LIG 1 3.180 -2.614 -3.482 0.00 0.00 +0.218 C ATOM 5 C LIG 1 2.882 -2.730 -4.792 0.00 0.00 +0.183 C ATOM 6 N LIG 1 1.674 -2.130 -5.301 0.00 0.00 -0.179 N ATOM 7 S LIG 1 0.308 -2.354 -4.268 0.00 0.00 +0.077 S ATOM 8 O LIG 1 0.087 -3.769 -4.041 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 -0.770 -1.487 -4.702 0.00 0.00 -0.150 OA ATOM 10 C LIG 1 1.852 -0.771 -5.890 0.00 0.00 +0.140 C ATOM 11 C LIG 1 0.951 -1.711 -2.764 0.00 0.00 +0.129 A ATOM 12 C LIG 1 0.109 -1.035 -1.883 0.00 0.00 +0.020 A ATOM 13 C LIG 1 0.640 -0.527 -0.702 0.00 0.00 +0.001 A ENDROOT BRANCH 4 14 ATOM 14 O LIG 1 4.325 -3.137 -2.909 0.00 0.00 -0.285 OA ATOM 15 H LIG 1 4.842 -3.591 -3.580 0.00 0.00 +0.000 HD ENDBRANCH 4 14 BRANCH 5 16 ATOM 16 C LIG 1 3.729 -3.377 -5.798 0.00 0.00 +0.360 C ATOM 17 O LIG 1 4.944 -3.409 -5.729 0.00 0.00 -0.243 OA BRANCH 16 18 ATOM 18 O LIG 1 2.929 -3.898 -6.759 0.00 0.00 -0.445 OA BRANCH 18 19 ATOM 19 C LIG 1 3.616 -4.569 -7.821 0.00 0.00 +0.209 C ATOM 20 C LIG 1 2.598 -5.094 -8.812 0.00 0.00 +0.051 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 5 16 TORSDOF 4 ENDMDL MODEL 117 REMARK Name = DCSD000118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.515 -0.778 4.897 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -0.671 -0.434 4.249 0.00 0.00 +0.069 A ATOM 3 C LIG 1 -1.813 -0.140 4.993 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -1.770 -0.189 6.387 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.584 -0.533 7.035 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.529 -0.594 8.754 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.559 -0.828 6.291 0.00 0.00 +0.016 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -0.738 -0.381 2.839 0.00 0.00 -0.236 N ATOM 9 H LIG 1 0.104 -0.136 2.355 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.934 -0.659 2.109 0.00 0.00 +0.136 C ENDBRANCH 2 8 BRANCH 1 11 ATOM 11 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.197 C ATOM 12 O LIG 1 1.617 -1.690 3.047 0.00 0.00 -0.286 OA BRANCH 11 16 ATOM 13 C LIG 1 5.628 -0.072 5.526 0.00 0.00 +0.000 A ATOM 14 C LIG 1 4.504 0.253 6.285 0.00 0.00 +0.000 A ATOM 15 C LIG 1 3.231 -0.085 5.826 0.00 0.00 +0.003 A ATOM 16 C LIG 1 3.082 -0.748 4.608 0.00 0.00 +0.039 A ATOM 17 C LIG 1 4.207 -1.073 3.849 0.00 0.00 +0.003 A ATOM 18 C LIG 1 5.480 -0.735 4.308 0.00 0.00 +0.000 A ENDBRANCH 11 16 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 118 REMARK Name = DCSD000119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.950 -0.774 -0.826 0.00 0.00 +0.121 A ATOM 2 N LIG 1 2.354 -2.037 -1.181 0.00 0.00 -0.228 NA ATOM 3 C LIG 1 1.313 -2.802 -0.937 0.00 0.00 +0.140 A ATOM 4 N LIG 1 0.260 -2.084 -0.442 0.00 0.00 -0.228 N ATOM 5 H LIG 1 -0.644 -2.452 -0.177 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.219 -4.259 -1.146 0.00 0.00 +0.074 C ATOM 7 C LIG 1 0.655 -0.778 -0.364 0.00 0.00 +0.121 A ENDROOT TORSDOF 0 ENDMDL MODEL 119 REMARK Name = DCSD000120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.247 2.095 -6.432 0.00 0.00 +0.153 A ATOM 2 N LIG 1 0.266 1.962 -5.490 0.00 0.00 -0.225 N ATOM 3 H LIG 1 -0.588 1.428 -5.586 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.648 2.686 -4.395 0.00 0.00 +0.140 A ATOM 5 N LIG 1 1.811 3.271 -4.578 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 2.189 2.907 -5.846 0.00 0.00 +0.160 A ATOM 7 CL LIG 1 3.656 3.435 -6.537 0.00 0.00 -0.060 Cl ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.219 1.487 -7.722 0.00 0.00 +0.256 C ATOM 9 O LIG 1 2.079 0.681 -8.136 0.00 0.00 -0.281 OA ENDBRANCH 1 8 BRANCH 4 10 ATOM 10 C LIG 1 -0.215 2.759 -3.161 0.00 0.00 +0.066 C BRANCH 10 11 ATOM 11 C LIG 1 0.324 1.860 -2.044 0.00 0.00 +0.008 C BRANCH 11 12 ATOM 12 C LIG 1 -0.575 1.911 -0.809 0.00 0.00 +0.001 C ATOM 13 C LIG 1 -0.066 0.990 0.289 0.00 0.00 +0.000 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 4 ENDMDL MODEL 120 REMARK Name = DCSD000121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.491 -2.152 -0.344 0.00 0.00 +0.035 C ATOM 2 C LIG 1 0.352 -1.343 -1.286 0.00 0.00 +0.024 C ATOM 3 C LIG 1 0.496 0.056 -0.776 0.00 0.00 +0.100 C ATOM 4 N LIG 1 1.156 1.034 -1.327 0.00 0.00 -0.229 NA ATOM 5 C LIG 1 0.951 2.082 -0.439 0.00 0.00 +0.139 C ATOM 6 N LIG 1 0.222 1.840 0.616 0.00 0.00 -0.230 NA ATOM 7 C LIG 1 -0.117 0.523 0.467 0.00 0.00 +0.096 C ATOM 8 C LIG 1 -0.850 -0.304 1.219 0.00 0.00 -0.003 C ATOM 9 C LIG 1 -1.508 0.102 2.503 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -1.037 -1.684 0.791 0.00 0.00 +0.000 C ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -1.821 -7.763 -1.908 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -2.228 -6.427 -2.013 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -1.460 -5.460 -1.391 0.00 0.00 +0.099 A ATOM 14 N LIG 1 -1.710 -4.056 -1.382 0.00 0.00 -0.227 NA ATOM 15 C LIG 1 -0.741 -3.557 -0.684 0.00 0.00 +0.144 A ATOM 16 N LIG 1 0.239 -4.667 -0.179 0.00 0.00 -0.309 N ATOM 17 C LIG 1 1.423 -4.489 0.625 0.00 0.00 +0.132 C ATOM 18 C LIG 1 -0.305 -5.841 -0.679 0.00 0.00 +0.079 A ATOM 19 C LIG 1 0.119 -7.146 -0.559 0.00 0.00 +0.019 A ATOM 20 C LIG 1 -0.662 -8.117 -1.190 0.00 0.00 +0.002 A ENDBRANCH 1 15 BRANCH 5 21 ATOM 21 C LIG 1 1.568 3.404 -0.740 0.00 0.00 +0.066 C BRANCH 21 22 ATOM 22 C LIG 1 2.960 3.512 -0.126 0.00 0.00 +0.008 C ATOM 23 C LIG 1 3.604 4.871 -0.367 0.00 0.00 +0.001 C ENDBRANCH 21 22 ENDBRANCH 5 21 TORSDOF 3 ENDMDL MODEL 121 REMARK Name = DCSD000122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.557 -1.444 0.007 0.00 0.00 +0.004 C ATOM 2 C LIG 1 0.099 -1.499 -0.180 0.00 0.00 -0.003 C ATOM 3 C LIG 1 -0.505 -2.847 -0.427 0.00 0.00 +0.033 C ATOM 4 C LIG 1 -0.576 -0.336 -0.114 0.00 0.00 +0.096 C ATOM 5 N LIG 1 -1.817 -0.174 -0.246 0.00 0.00 -0.230 NA ATOM 6 C LIG 1 -1.951 1.200 -0.087 0.00 0.00 +0.139 C ATOM 7 N LIG 1 -0.860 1.881 0.135 0.00 0.00 -0.229 NA ATOM 8 C LIG 1 0.102 0.913 0.130 0.00 0.00 +0.100 C ATOM 9 C LIG 1 1.428 0.979 0.301 0.00 0.00 +0.027 C ATOM 10 C LIG 1 2.170 -0.265 0.234 0.00 0.00 +0.081 C ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 3.663 -0.213 0.424 0.00 0.00 +0.388 C ATOM 12 O LIG 1 4.083 0.716 1.176 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 4.321 -1.105 -0.189 0.00 0.00 -0.241 OA ENDBRANCH 10 11 BRANCH 6 14 ATOM 14 C LIG 1 -3.305 1.815 -0.175 0.00 0.00 +0.066 C BRANCH 14 15 ATOM 15 C LIG 1 -3.629 2.226 -1.607 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -4.985 2.907 -1.730 0.00 0.00 +0.001 C ENDBRANCH 14 15 ENDBRANCH 6 14 TORSDOF 3 ENDMDL MODEL 122 REMARK Name = DCSD000123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.846 -0.101 -1.769 0.00 0.00 +0.118 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.499 -0.554 -1.207 0.00 0.00 +0.086 C ATOM 3 N LIG 1 1.497 0.487 -1.463 0.00 0.00 -0.219 NA ATOM 4 H LIG 1 1.417 0.637 -2.469 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.185 0.117 -0.930 0.00 0.00 +0.089 C ATOM 6 C LIG 1 -0.317 -1.189 -1.541 0.00 0.00 +0.019 C ATOM 7 C LIG 1 0.693 -2.314 -1.347 0.00 0.00 +0.003 C ATOM 8 C LIG 1 2.073 -1.886 -1.838 0.00 0.00 +0.018 C ENDBRANCH 1 2 BRANCH 1 12 ATOM 9 C LIG 1 5.101 3.625 -0.008 0.00 0.00 +0.000 A ATOM 10 C LIG 1 5.547 2.416 0.525 0.00 0.00 -0.000 A ATOM 11 C LIG 1 5.141 1.210 -0.045 0.00 0.00 -0.004 A ATOM 12 C LIG 1 4.288 1.213 -1.149 0.00 0.00 -0.012 A ATOM 13 C LIG 1 3.841 2.422 -1.682 0.00 0.00 -0.004 A ATOM 14 C LIG 1 4.248 3.628 -1.112 0.00 0.00 -0.000 A ENDBRANCH 1 12 BRANCH 1 15 ATOM 15 C LIG 1 4.912 -1.180 -1.594 0.00 0.00 +0.266 C ATOM 16 O LIG 1 4.946 -1.948 -0.635 0.00 0.00 -0.271 OA ATOM 17 N LIG 1 5.837 -1.201 -2.616 0.00 0.00 -0.087 N ATOM 18 H LIG 1 6.598 -1.872 -2.617 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 5.797 -0.556 -3.399 0.00 0.00 +0.000 HD ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 123 REMARK Name = DCSD000124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.809 -0.137 1.727 0.00 0.00 +0.049 A ATOM 2 C LIG 1 -0.077 0.920 1.179 0.00 0.00 +0.259 A ATOM 3 O LIG 1 -0.493 1.909 1.755 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -0.503 0.703 -0.292 0.00 0.00 -0.284 N ATOM 5 C LIG 1 -1.513 1.554 -0.921 0.00 0.00 +0.110 C ATOM 6 C LIG 1 -1.510 1.384 -2.433 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -1.611 -0.085 -2.834 0.00 0.00 +0.010 C ATOM 8 C LIG 1 -0.361 -0.844 -2.417 0.00 0.00 +0.064 C ATOM 9 C LIG 1 0.012 -0.597 -0.980 0.00 0.00 +0.122 A ATOM 10 N LIG 1 0.786 -1.430 -0.362 0.00 0.00 -0.237 NA ATOM 11 C LIG 1 1.163 -1.188 0.948 0.00 0.00 +0.061 A ATOM 12 C LIG 1 2.091 -2.261 1.468 0.00 0.00 +0.052 C ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 1.206 0.072 3.161 0.00 0.00 +0.050 C BRANCH 13 14 ATOM 14 C LIG 1 2.461 0.918 3.254 0.00 0.00 +0.100 C ATOM 15 CL LIG 1 2.932 1.206 4.948 0.00 0.00 -0.113 Cl ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 2 ENDMDL MODEL 124 REMARK Name = DCSD000125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.968 -2.277 2.705 0.00 0.00 +0.130 A ATOM 2 N LIG 1 4.879 -1.531 3.337 0.00 0.00 -0.077 NA ATOM 3 O LIG 1 5.766 -2.444 3.896 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 5.367 -3.704 3.586 0.00 0.00 +0.161 A ATOM 5 C LIG 1 6.200 -4.798 4.102 0.00 0.00 +0.076 C ATOM 6 C LIG 1 4.226 -3.653 2.829 0.00 0.00 +0.133 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 2.031 -0.726 -0.062 0.00 0.00 +0.000 A ATOM 8 C LIG 1 3.061 -1.331 0.657 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.032 A ATOM 10 C LIG 1 1.665 -1.367 2.628 0.00 0.00 +0.059 A ATOM 11 CL LIG 1 1.382 -1.743 4.293 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 0.634 -0.762 1.909 0.00 0.00 +0.011 A ATOM 13 C LIG 1 0.817 -0.441 0.564 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 6 14 ATOM 14 C LIG 1 3.437 -4.820 2.265 0.00 0.00 +0.392 C ATOM 15 O LIG 1 2.404 -4.541 1.588 0.00 0.00 -0.240 OA ATOM 16 O LIG 1 3.874 -5.982 2.515 0.00 0.00 -0.240 OA ENDBRANCH 6 14 TORSDOF 2 ENDMDL MODEL 125 REMARK Name = DCSD000126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.059 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.488 -0.431 4.723 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -0.433 -1.161 5.475 0.00 0.00 +0.135 A ATOM 4 C LIG 1 -1.578 -0.539 5.972 0.00 0.00 +0.036 A ATOM 5 C LIG 1 -1.802 0.814 5.718 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -0.881 1.545 4.967 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -1.122 2.991 4.694 0.00 0.00 +0.031 C ATOM 8 C LIG 1 0.264 0.922 4.470 0.00 0.00 -0.005 A BRANCH 3 9 ATOM 9 O LIG 1 -0.229 -2.484 5.734 0.00 0.00 -0.472 OA ATOM 10 C LIG 1 -1.222 -3.152 6.509 0.00 0.00 +0.253 C ENDBRANCH 3 9 ENDBRANCH 1 2 BRANCH 1 14 ATOM 11 C LIG 1 1.884 -1.035 -0.112 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.590 -0.082 0.622 0.00 0.00 -0.000 A ATOM 13 C LIG 1 2.548 -0.103 2.016 0.00 0.00 -0.004 A ATOM 14 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.018 A ATOM 15 C LIG 1 1.094 -2.032 1.941 0.00 0.00 -0.004 A ATOM 16 C LIG 1 1.136 -2.010 0.547 0.00 0.00 -0.000 A ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 C LIG 1 3.032 -0.561 4.878 0.00 0.00 +0.123 C BRANCH 17 18 ATOM 18 C LIG 1 3.190 -0.929 6.361 0.00 0.00 +0.365 C ATOM 19 O LIG 1 2.764 -2.083 6.656 0.00 0.00 -0.246 OA ATOM 20 O LIG 1 3.728 -0.063 7.104 0.00 0.00 -0.246 OA ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 126 REMARK Name = DCSD000127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.072 1.365 -2.051 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.167 0.391 -1.866 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -0.520 0.298 -0.598 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.824 1.242 0.504 0.00 0.00 +0.081 A ATOM 5 N LIG 1 -0.166 1.051 1.610 0.00 0.00 -0.245 NA ATOM 6 C LIG 1 0.628 -0.036 1.334 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.507 -0.654 2.129 0.00 0.00 +0.019 C ATOM 8 C LIG 1 2.247 -1.795 1.628 0.00 0.00 +0.005 C ATOM 9 C LIG 1 2.094 -2.276 0.383 0.00 0.00 +0.042 C ATOM 10 C LIG 1 1.132 -1.641 -0.568 0.00 0.00 +0.197 C ATOM 11 O LIG 1 0.979 -2.065 -1.706 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 -1.833 2.287 0.221 0.00 0.00 +0.019 A ATOM 13 C LIG 1 0.395 -0.479 -0.022 0.00 0.00 +0.058 C ATOM 14 C LIG 1 -2.401 2.312 -0.997 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 127 REMARK Name = DCSD000128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.773 1.948 -0.668 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -0.594 2.626 -0.462 0.00 0.00 +0.001 C ATOM 3 C LIG 1 0.826 0.685 0.218 0.00 0.00 +0.001 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 1.913 2.889 -0.201 0.00 0.00 +0.115 C BRANCH 4 5 ATOM 5 C LIG 1 3.334 2.324 -0.297 0.00 0.00 +0.365 C ATOM 6 O LIG 1 3.928 2.173 0.807 0.00 0.00 -0.246 OA ATOM 7 O LIG 1 3.727 2.056 -1.467 0.00 0.00 -0.246 OA ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 8 ATOM 8 C LIG 1 0.980 1.568 -2.153 0.00 0.00 +0.115 C BRANCH 8 9 ATOM 9 C LIG 1 -0.251 1.015 -2.880 0.00 0.00 +0.365 C ATOM 10 O LIG 1 -0.680 1.730 -3.829 0.00 0.00 -0.246 OA ATOM 11 O LIG 1 -0.699 -0.075 -2.426 0.00 0.00 -0.246 OA ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 128 REMARK Name = DCSD000129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.356 -1.226 -0.013 0.00 0.00 +0.165 C ATOM 2 N LIG 1 -0.204 0.083 -0.172 0.00 0.00 -0.162 N ATOM 3 H LIG 1 -0.812 0.355 -0.939 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.187 0.926 0.844 0.00 0.00 +0.422 C ATOM 5 O LIG 1 0.929 0.221 1.756 0.00 0.00 -0.431 OA ATOM 6 O LIG 1 -0.061 2.119 0.942 0.00 0.00 -0.225 OA ATOM 7 C LIG 1 0.858 -1.178 1.422 0.00 0.00 +0.236 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 3.384 -2.022 -2.965 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.717 -1.354 -1.786 0.00 0.00 -0.000 A ATOM 10 C LIG 1 2.735 -1.096 -0.830 0.00 0.00 -0.003 A ATOM 11 C LIG 1 1.421 -1.506 -1.051 0.00 0.00 +0.001 A ATOM 12 C LIG 1 1.088 -2.175 -2.229 0.00 0.00 -0.003 A ATOM 13 C LIG 1 2.070 -2.432 -3.186 0.00 0.00 -0.000 A ENDBRANCH 1 11 TORSDOF 1 ENDMDL MODEL 129 REMARK Name = DCSD000130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.040 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.175 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.206 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.175 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.969 -2.187 -0.062 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 3.854 -3.564 -0.416 0.00 0.00 +0.253 C ENDBRANCH 2 7 BRANCH 3 9 ATOM 9 O LIG 1 3.891 -2.233 2.707 0.00 0.00 -0.465 OA ATOM 10 C LIG 1 4.985 -1.397 3.076 0.00 0.00 +0.253 C ENDBRANCH 3 9 BRANCH 4 11 ATOM 11 O LIG 1 1.746 -1.093 4.037 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 1.106 -2.212 4.648 0.00 0.00 +0.253 C ENDBRANCH 4 11 BRANCH 6 13 ATOM 13 C LIG 1 -0.274 0.156 -0.191 0.00 0.00 +0.007 C ATOM 14 C LIG 1 -1.517 0.395 0.282 0.00 0.00 +0.086 C BRANCH 14 15 ATOM 15 C LIG 1 -2.611 1.044 -0.580 0.00 0.00 +0.388 C ATOM 16 O LIG 1 -3.739 1.220 -0.041 0.00 0.00 -0.240 OA ATOM 17 O LIG 1 -2.237 1.326 -1.757 0.00 0.00 -0.240 OA ENDBRANCH 14 15 ENDBRANCH 6 13 TORSDOF 5 ENDMDL MODEL 130 REMARK Name = DCSD000131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.950 0.121 0.507 0.00 0.00 -0.005 C ATOM 2 C LIG 1 1.469 0.656 -0.610 0.00 0.00 -0.005 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.008 0.775 1.804 0.00 0.00 -0.031 C ATOM 4 C LIG 1 -0.278 0.679 2.659 0.00 0.00 +0.018 C ATOM 5 C LIG 1 -0.806 -0.773 2.756 0.00 0.00 +0.004 C ATOM 6 C LIG 1 -1.381 1.563 2.033 0.00 0.00 +0.004 C ATOM 7 C LIG 1 -0.028 1.142 4.120 0.00 0.00 +0.004 C ATOM 8 C LIG 1 0.791 2.419 4.187 0.00 0.00 +0.005 C ATOM 9 C LIG 1 2.150 2.200 3.539 0.00 0.00 +0.022 C ATOM 10 C LIG 1 2.110 1.445 2.226 0.00 0.00 -0.048 C ATOM 11 C LIG 1 3.422 1.543 1.483 0.00 0.00 +0.026 C ENDBRANCH 1 3 BRANCH 2 12 ATOM 12 C LIG 1 1.449 0.060 -1.946 0.00 0.00 -0.022 C ATOM 13 C LIG 1 0.784 -1.289 -2.095 0.00 0.00 +0.031 C ATOM 14 C LIG 1 1.986 0.638 -3.043 0.00 0.00 -0.004 C BRANCH 14 15 ATOM 15 C LIG 1 2.668 1.915 -3.149 0.00 0.00 -0.001 C ATOM 16 C LIG 1 3.159 2.378 -4.312 0.00 0.00 -0.004 C BRANCH 16 17 ATOM 17 C LIG 1 3.860 3.647 -4.522 0.00 0.00 -0.015 C ATOM 18 C LIG 1 4.079 4.538 -3.326 0.00 0.00 +0.031 C ATOM 19 C LIG 1 4.285 3.949 -5.764 0.00 0.00 +0.082 C BRANCH 19 20 ATOM 20 C LIG 1 4.070 3.027 -6.963 0.00 0.00 +0.388 C ATOM 21 O LIG 1 4.984 2.172 -7.140 0.00 0.00 -0.241 OA ATOM 22 O LIG 1 2.998 3.212 -7.606 0.00 0.00 -0.241 OA ENDBRANCH 19 20 ENDBRANCH 16 17 ENDBRANCH 14 15 ENDBRANCH 2 12 TORSDOF 5 ENDMDL MODEL 131 REMARK Name = DCSD000132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.045 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.043 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.172 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.172 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.045 -2.231 -0.094 0.00 0.00 +0.234 C ATOM 8 O LIG 1 4.991 -2.771 0.485 0.00 0.00 -0.283 OA ENDBRANCH 2 7 BRANCH 4 9 ATOM 9 O LIG 1 1.768 -1.108 4.037 0.00 0.00 -0.468 OA ATOM 10 C LIG 1 2.866 -1.735 4.697 0.00 0.00 +0.253 C ENDBRANCH 4 9 BRANCH 5 11 ATOM 11 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 -1.311 0.666 1.790 0.00 0.00 +0.253 C ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 132 REMARK Name = DCSD000133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.246 NA ATOM 3 CA LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.094 A ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.063 A ATOM 5 C LIG 1 2.888 -0.271 3.660 0.00 0.00 +0.039 C ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.285 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.066 A ATOM 8 C LIG 1 -0.116 0.137 -0.366 0.00 0.00 +0.039 C ENDROOT BRANCH 6 9 ATOM 9 N LIG 1 2.302 0.856 1.070 0.00 0.00 +0.080 N ATOM 10 O LIG 1 2.157 2.078 1.305 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 3.222 0.418 0.342 0.00 0.00 -0.576 OA ENDBRANCH 6 9 BRANCH 3 12 ATOM 12 C LIG 1 0.958 -2.144 4.757 0.00 0.00 +0.227 C BRANCH 12 13 ATOM 13 O LIG 1 1.956 -3.150 4.639 0.00 0.00 -0.213 OA ATOM 14 H LIG 1 2.075 -3.532 5.523 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 133 REMARK Name = DCSD000134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.097 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.246 NA ATOM 3 CA LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.091 A ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.028 A ATOM 5 C LIG 1 2.891 -0.262 3.648 0.00 0.00 +0.035 C ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.133 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.031 A ATOM 8 C LIG 1 -0.102 0.146 -0.365 0.00 0.00 +0.036 C ENDROOT BRANCH 6 9 ATOM 9 O LIG 1 2.263 0.816 1.095 0.00 0.00 -0.472 OA ATOM 10 C LIG 1 2.062 2.197 1.388 0.00 0.00 +0.252 C ENDBRANCH 6 9 BRANCH 3 11 ATOM 11 C LIG 1 0.960 -2.143 4.757 0.00 0.00 +0.227 C BRANCH 11 12 ATOM 12 O LIG 1 1.958 -3.148 4.639 0.00 0.00 -0.213 OA ATOM 13 H LIG 1 2.077 -3.530 5.524 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 134 REMARK Name = DCSD000135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.759 -0.581 3.991 0.00 0.00 +0.033 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 -0.257 -3.066 4.119 0.00 0.00 +0.145 A ATOM 3 N LIG 1 -0.549 -4.376 3.962 0.00 0.00 -0.234 NA ATOM 4 C LIG 1 -1.771 -4.662 3.459 0.00 0.00 +0.100 A ATOM 5 C LIG 1 -2.710 -3.704 3.110 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -2.372 -2.367 3.286 0.00 0.00 -0.001 A ATOM 7 C LIG 1 -1.124 -2.033 3.800 0.00 0.00 +0.006 A BRANCH 2 8 ATOM 8 C LIG 1 1.047 -2.826 4.651 0.00 0.00 +0.119 C ATOM 9 N LIG 1 2.106 -2.631 5.083 0.00 0.00 -0.189 NA ENDBRANCH 2 8 ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.031 C BRANCH 10 11 ATOM 11 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.021 A ATOM 12 C LIG 1 0.544 -1.492 1.016 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.623 -2.067 0.344 0.00 0.00 +0.057 A ATOM 14 CL LIG 1 1.352 -3.310 -0.814 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 2.922 -1.634 0.612 0.00 0.00 +0.011 A ATOM 16 C LIG 1 3.142 -0.626 1.551 0.00 0.00 +0.001 A ATOM 17 C LIG 1 2.063 -0.051 2.223 0.00 0.00 -0.004 A ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 135 REMARK Name = DCSD000136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.613 -1.012 0.905 0.00 0.00 -0.267 NA ATOM 2 C LIG 1 2.877 -1.661 0.535 0.00 0.00 +0.090 C ATOM 3 C LIG 1 2.649 -2.721 -0.548 0.00 0.00 +0.090 C ATOM 4 N LIG 1 2.011 -2.130 -1.731 0.00 0.00 -0.264 NA ATOM 5 C LIG 1 0.747 -1.482 -1.361 0.00 0.00 +0.090 C ATOM 6 C LIG 1 0.973 -0.423 -0.278 0.00 0.00 +0.090 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.832 0.001 1.936 0.00 0.00 +0.099 C BRANCH 7 9 ATOM 8 C LIG 1 3.117 -0.536 4.007 0.00 0.00 -0.003 C ATOM 9 C LIG 1 2.013 -0.679 3.256 0.00 0.00 -0.009 C BRANCH 8 13 ATOM 10 C LIG 1 3.668 -2.365 7.773 0.00 0.00 +0.000 A ATOM 11 C LIG 1 4.435 -1.255 7.417 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.253 -0.651 6.173 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.303 -1.157 5.285 0.00 0.00 -0.000 A ATOM 14 C LIG 1 2.536 -2.266 5.641 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.718 -2.870 6.885 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 16 ATOM 16 C LIG 1 1.794 -3.142 -2.763 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 C LIG 1 1.516 -2.491 -4.102 0.00 0.00 -0.004 A ATOM 18 C LIG 1 2.073 -1.248 -4.401 0.00 0.00 -0.000 A ATOM 19 C LIG 1 1.818 -0.648 -5.635 0.00 0.00 +0.029 A ATOM 20 C LIG 1 1.006 -1.292 -6.568 0.00 0.00 +0.140 A ATOM 21 F LIG 1 0.763 -0.717 -7.754 0.00 0.00 -0.204 F ATOM 22 C LIG 1 0.449 -2.535 -6.269 0.00 0.00 +0.029 A ATOM 23 C LIG 1 0.704 -3.134 -5.036 0.00 0.00 -0.000 A ENDBRANCH 16 17 BRANCH 16 24 ATOM 24 C LIG 1 2.949 -4.120 -2.791 0.00 0.00 -0.004 A ATOM 25 C LIG 1 2.910 -5.268 -2.000 0.00 0.00 -0.000 A ATOM 26 C LIG 1 3.974 -6.169 -2.026 0.00 0.00 +0.029 A ATOM 27 C LIG 1 5.077 -5.923 -2.844 0.00 0.00 +0.140 A ATOM 28 F LIG 1 6.098 -6.790 -2.871 0.00 0.00 -0.204 F ATOM 29 C LIG 1 5.116 -4.775 -3.635 0.00 0.00 +0.029 A ATOM 30 C LIG 1 4.052 -3.873 -3.609 0.00 0.00 -0.000 A ENDBRANCH 16 24 ENDBRANCH 4 16 TORSDOF 6 ENDMDL MODEL 136 REMARK Name = DCSD000137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.699 -0.429 3.102 0.00 0.00 +0.173 C ATOM 2 C LIG 1 -2.698 0.502 2.014 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -2.344 0.414 0.622 0.00 0.00 -0.039 C ATOM 4 C LIG 1 -1.851 -1.014 0.115 0.00 0.00 +0.012 C ATOM 5 C LIG 1 -0.406 -0.902 -0.500 0.00 0.00 +0.019 C ATOM 6 C LIG 1 -0.142 0.367 -1.492 0.00 0.00 +0.069 C ATOM 7 C LIG 1 1.369 0.637 -1.869 0.00 0.00 +0.023 C ATOM 8 C LIG 1 2.478 0.588 -0.651 0.00 0.00 +0.048 C ATOM 9 C LIG 1 3.620 -0.272 -1.242 0.00 0.00 +0.149 C ATOM 10 O LIG 1 4.728 -0.491 -0.785 0.00 0.00 -0.296 OA ATOM 11 C LIG 1 3.144 -0.855 -2.466 0.00 0.00 +0.064 C ATOM 12 C LIG 1 1.850 -0.148 0.442 0.00 0.00 +0.006 C ATOM 13 C LIG 1 2.970 2.000 -0.269 0.00 0.00 +0.007 C ATOM 14 C LIG 1 1.910 -0.392 -2.772 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -0.743 1.677 -0.930 0.00 0.00 +0.168 C ATOM 16 O LIG 1 -0.469 2.817 -1.266 0.00 0.00 -0.292 OA ATOM 17 C LIG 1 0.654 -0.781 0.509 0.00 0.00 -0.003 C ATOM 18 C LIG 1 -1.892 -1.897 1.326 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -2.866 -1.505 -0.965 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -1.765 1.410 0.033 0.00 0.00 +0.029 C ATOM 21 C LIG 1 -2.248 -1.701 2.640 0.00 0.00 +0.044 C ENDROOT BRANCH 1 22 ATOM 22 O LIG 1 -2.602 -0.026 4.404 0.00 0.00 -0.452 OA BRANCH 22 24 ATOM 23 C LIG 1 -3.187 -0.392 6.726 0.00 0.00 +0.121 C ATOM 24 C LIG 1 -3.272 -0.829 5.271 0.00 0.00 +0.317 C ATOM 25 O LIG 1 -3.938 -1.833 5.100 0.00 0.00 -0.250 OA ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 2 ENDMDL MODEL 137 REMARK Name = DCSD000138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.242 0.795 0.042 0.00 0.00 +0.126 C ATOM 2 C LIG 1 -0.226 -0.308 -0.840 0.00 0.00 +0.202 C ATOM 3 N LIG 1 -0.863 -1.235 0.144 0.00 0.00 -0.129 NA ATOM 4 N LIG 1 -0.777 -0.753 1.311 0.00 0.00 -0.144 NA ATOM 5 C LIG 1 -0.129 0.451 1.272 0.00 0.00 +0.135 C ENDROOT BRANCH 2 6 ATOM 6 N LIG 1 0.850 -0.934 -1.599 0.00 0.00 -0.104 NA ATOM 7 H LIG 1 0.740 -1.888 -1.873 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 1.555 -0.346 -1.991 0.00 0.00 +0.000 HD ENDBRANCH 2 6 BRANCH 1 9 ATOM 9 C LIG 1 0.901 1.985 -0.330 0.00 0.00 +0.105 C ATOM 10 N LIG 1 1.444 2.964 -0.636 0.00 0.00 -0.191 NA ENDBRANCH 1 9 TORSDOF 2 ENDMDL MODEL 138 REMARK Name = DCSD000139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.019 1.337 0.525 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -0.565 1.776 0.538 0.00 0.00 +0.002 C ATOM 3 C LIG 1 0.083 0.956 -0.582 0.00 0.00 +0.019 C ATOM 4 C LIG 1 -0.792 -0.305 -0.735 0.00 0.00 +0.019 C ATOM 5 C LIG 1 0.157 -1.472 -0.481 0.00 0.00 +0.092 C ATOM 6 N LIG 1 1.197 -0.875 0.366 0.00 0.00 -0.187 NA ATOM 7 C LIG 1 1.476 0.428 -0.251 0.00 0.00 +0.092 C ATOM 8 C LIG 1 -1.910 -0.162 0.303 0.00 0.00 +0.002 C ENDROOT BRANCH 6 9 ATOM 9 N LIG 1 2.373 -1.685 0.316 0.00 0.00 -0.037 NA ATOM 10 H LIG 1 2.134 -2.623 0.622 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 2.674 -1.764 -0.652 0.00 0.00 +0.000 HD ENDBRANCH 6 9 TORSDOF 1 ENDMDL MODEL 139 REMARK Name = DCSD000140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.077 -0.355 8.143 0.00 0.00 -0.000 A ATOM 2 C LIG 1 1.621 0.618 7.306 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.156 0.265 6.059 0.00 0.00 -0.008 A ATOM 4 C LIG 1 2.732 1.308 5.149 0.00 0.00 +0.032 C ATOM 5 C LIG 1 1.798 1.518 3.969 0.00 0.00 +0.032 C ATOM 6 C LIG 1 1.550 0.341 3.046 0.00 0.00 -0.008 A ATOM 7 C LIG 1 1.998 -0.988 3.226 0.00 0.00 +0.055 A ATOM 8 N LIG 1 2.697 -1.465 4.397 0.00 0.00 -0.238 N ATOM 9 C LIG 1 3.752 -2.395 4.291 0.00 0.00 +0.234 C ATOM 10 O LIG 1 4.316 -2.711 3.239 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 4.287 -2.979 5.583 0.00 0.00 +0.096 C ATOM 12 C LIG 1 1.706 -1.927 2.210 0.00 0.00 +0.033 A ATOM 13 C LIG 1 0.999 -1.580 1.058 0.00 0.00 +0.090 A ATOM 14 C LIG 1 0.555 -0.280 0.890 0.00 0.00 +0.018 A ATOM 15 C LIG 1 0.826 0.666 1.874 0.00 0.00 -0.002 A ATOM 16 C LIG 1 2.143 -1.076 5.653 0.00 0.00 +0.054 A ATOM 17 C LIG 1 1.590 -2.048 6.502 0.00 0.00 +0.015 A ATOM 18 C LIG 1 1.060 -1.687 7.741 0.00 0.00 +0.001 A ENDROOT BRANCH 13 19 ATOM 19 N LIG 1 0.722 -2.555 0.077 0.00 0.00 -0.128 N ATOM 20 H LIG 1 1.008 -3.500 0.235 0.00 0.00 +0.000 HD ATOM 21 H LIG 1 0.164 -2.307 -0.714 0.00 0.00 +0.000 HD ENDBRANCH 13 19 TORSDOF 1 ENDMDL MODEL 140 REMARK Name = DCSD000141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.251 1.248 0.851 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -0.195 1.788 -0.104 0.00 0.00 +0.002 C ATOM 3 C LIG 1 0.456 0.541 -0.699 0.00 0.00 +0.019 C ATOM 4 C LIG 1 -0.576 -0.589 -0.557 0.00 0.00 +0.019 C ATOM 5 C LIG 1 0.129 -1.652 0.281 0.00 0.00 +0.089 C ATOM 6 N LIG 1 1.557 -1.415 0.043 0.00 0.00 -0.218 NA ATOM 7 H LIG 1 2.098 -1.812 0.802 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 1.678 0.047 0.069 0.00 0.00 +0.089 C ATOM 9 C LIG 1 -1.798 0.031 0.116 0.00 0.00 +0.002 C ENDROOT TORSDOF 0 ENDMDL MODEL 141 REMARK Name = DCSD000142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.041 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.169 A ATOM 3 F LIG 1 3.957 -2.182 -0.038 0.00 0.00 -0.202 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.180 A ATOM 5 F LIG 1 3.881 -2.229 2.680 0.00 0.00 -0.201 F ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.115 A ATOM 7 CL LIG 1 1.747 -1.107 4.397 0.00 0.00 -0.077 Cl ATOM 8 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.159 A ATOM 9 F LIG 1 -0.277 0.067 2.598 0.00 0.00 -0.203 F ATOM 10 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.110 A ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 -0.284 0.164 -0.203 0.00 0.00 +0.390 C ATOM 12 O LIG 1 -1.270 0.688 0.439 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 -0.216 0.168 -1.489 0.00 0.00 -0.240 OA ENDBRANCH 10 11 TORSDOF 1 ENDMDL MODEL 142 REMARK Name = DCSD000143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.077 -0.355 8.143 0.00 0.00 -0.000 A ATOM 2 C LIG 1 1.621 0.618 7.306 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.156 0.265 6.059 0.00 0.00 -0.008 A ATOM 4 C LIG 1 2.732 1.308 5.149 0.00 0.00 +0.032 C ATOM 5 C LIG 1 1.798 1.518 3.969 0.00 0.00 +0.032 C ATOM 6 C LIG 1 1.550 0.341 3.046 0.00 0.00 -0.008 A ATOM 7 C LIG 1 1.998 -0.988 3.226 0.00 0.00 +0.055 A ATOM 8 N LIG 1 2.697 -1.465 4.397 0.00 0.00 -0.238 N ATOM 9 C LIG 1 3.752 -2.395 4.291 0.00 0.00 +0.234 C ATOM 10 O LIG 1 4.316 -2.711 3.239 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 4.287 -2.979 5.583 0.00 0.00 +0.096 C ATOM 12 C LIG 1 1.706 -1.927 2.210 0.00 0.00 +0.026 A ATOM 13 C LIG 1 0.999 -1.580 1.058 0.00 0.00 +0.059 A ATOM 14 CL LIG 1 0.660 -2.769 -0.140 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 0.555 -0.280 0.890 0.00 0.00 +0.011 A ATOM 16 C LIG 1 0.826 0.666 1.874 0.00 0.00 -0.002 A ATOM 17 C LIG 1 2.143 -1.076 5.653 0.00 0.00 +0.054 A ATOM 18 C LIG 1 1.590 -2.048 6.502 0.00 0.00 +0.015 A ATOM 19 C LIG 1 1.060 -1.687 7.741 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 143 REMARK Name = DCSD000144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.399 -1.062 -2.553 0.00 0.00 +0.027 C ATOM 2 C LIG 1 1.673 0.395 -2.534 0.00 0.00 +0.261 C ATOM 3 O LIG 1 2.045 1.050 -3.492 0.00 0.00 -0.269 OA ATOM 4 N LIG 1 1.425 0.833 -1.245 0.00 0.00 -0.197 N ATOM 5 H LIG 1 1.534 1.798 -0.946 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.000 -0.225 -0.379 0.00 0.00 +0.137 C ATOM 7 C LIG 1 1.016 -1.394 -1.311 0.00 0.00 -0.022 C ATOM 8 C LIG 1 0.628 -2.736 -0.796 0.00 0.00 +0.028 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 1.563 -1.869 -3.785 0.00 0.00 +0.030 C ATOM 10 C LIG 1 0.271 -1.908 -4.582 0.00 0.00 +0.005 C ENDBRANCH 1 9 TORSDOF 1 ENDMDL MODEL 144 REMARK Name = DCSD000145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.677 0.097 1.260 0.00 0.00 -0.086 N ATOM 2 H LIG 1 2.381 0.624 0.747 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.705 0.147 2.654 0.00 0.00 +0.535 C ATOM 4 N LIG 1 0.752 -0.562 3.377 0.00 0.00 +0.135 N ATOM 5 H LIG 1 0.038 -1.115 2.908 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 0.744 -0.548 4.394 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 N LIG 1 2.662 0.888 3.338 0.00 0.00 +0.135 N ATOM 8 H LIG 1 2.687 0.927 4.354 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.372 1.416 2.836 0.00 0.00 +0.000 HD ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 0.678 -0.678 0.524 0.00 0.00 +0.232 C BRANCH 10 11 ATOM 11 C LIG 1 0.866 -0.565 -0.980 0.00 0.00 +0.161 C BRANCH 11 12 ATOM 12 C LIG 1 2.217 -1.028 -1.540 0.00 0.00 +0.368 C ATOM 13 O LIG 1 3.031 -1.525 -0.715 0.00 0.00 -0.245 OA ATOM 14 O LIG 1 2.350 -0.842 -2.785 0.00 0.00 -0.245 OA ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 145 REMARK Name = DCSD000146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.041 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.171 A ATOM 3 F LIG 1 3.957 -2.182 -0.038 0.00 0.00 -0.202 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.203 A ATOM 5 F LIG 1 3.877 -2.224 2.689 0.00 0.00 -0.199 F ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.196 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.182 A ATOM 8 F LIG 1 -0.272 0.065 2.607 0.00 0.00 -0.201 F ATOM 9 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.113 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -0.284 0.164 -0.203 0.00 0.00 +0.390 C ATOM 11 O LIG 1 -1.269 0.688 0.440 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 -0.217 0.169 -1.489 0.00 0.00 -0.240 OA ENDBRANCH 9 10 BRANCH 6 13 ATOM 13 O LIG 1 1.758 -1.099 4.036 0.00 0.00 -0.467 OA ATOM 14 C LIG 1 2.352 0.003 4.721 0.00 0.00 +0.253 C ENDBRANCH 6 13 TORSDOF 2 ENDMDL MODEL 146 REMARK Name = DCSD000147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.081 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.024 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.085 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.005 A ATOM 6 C LIG 1 -0.404 0.137 2.650 0.00 0.00 +0.032 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.003 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 8 BRANCH 4 11 ATOM 11 N LIG 1 1.773 -1.109 4.087 0.00 0.00 -0.128 N ATOM 12 H LIG 1 0.978 -0.740 4.566 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.504 -1.582 4.577 0.00 0.00 +0.000 HD ENDBRANCH 4 11 TORSDOF 2 ENDMDL MODEL 147 REMARK Name = DCSD000148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.048 A ATOM 5 C LIG 1 1.784 -1.118 4.170 0.00 0.00 +0.037 C ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.286 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 N LIG 1 -0.346 0.106 2.621 0.00 0.00 +0.081 N ATOM 12 O LIG 1 -0.288 1.319 2.935 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 -1.348 -0.603 2.873 0.00 0.00 -0.576 OA ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 148 REMARK Name = DCSD000149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.048 A ATOM 5 C LIG 1 1.784 -1.118 4.170 0.00 0.00 +0.037 C ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.286 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -0.346 0.106 2.620 0.00 0.00 +0.081 N ATOM 9 O LIG 1 -0.289 1.319 2.935 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 -1.348 -0.603 2.873 0.00 0.00 -0.576 OA ENDBRANCH 6 8 BRANCH 2 11 ATOM 11 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.341 C ATOM 12 O LIG 1 5.197 -2.295 0.356 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 3.674 -2.712 -1.319 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 4.698 -3.328 -2.109 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 149 REMARK Name = DCSD000150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 3 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.018 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.153 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.109 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.019 A ENDROOT BRANCH 5 8 ATOM 8 S LIG 1 1.783 -1.126 4.426 0.00 0.00 +0.142 S ATOM 9 O LIG 1 1.508 0.266 4.809 0.00 0.00 -0.140 OA ATOM 10 O LIG 1 3.118 -1.596 4.823 0.00 0.00 -0.140 OA ATOM 11 O LIG 1 0.703 -2.074 4.735 0.00 0.00 -0.043 OA ENDBRANCH 5 8 BRANCH 6 12 ATOM 12 N LIG 1 -0.339 0.104 2.614 0.00 0.00 -0.127 N ATOM 13 H LIG 1 -0.349 0.132 3.612 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -1.040 0.563 2.071 0.00 0.00 +0.000 HD ENDBRANCH 6 12 TORSDOF 2 ENDMDL MODEL 150 REMARK Name = DCSD000151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.691 1.035 -1.761 0.00 0.00 +0.176 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.237 4.812 -3.116 0.00 0.00 +0.000 A ATOM 3 C LIG 1 3.104 3.847 -2.605 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.602 2.621 -2.166 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.234 2.362 -2.237 0.00 0.00 +0.008 A ATOM 6 C LIG 1 0.366 3.328 -2.748 0.00 0.00 -0.002 A ATOM 7 C LIG 1 0.868 4.553 -3.188 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 O LIG 1 1.695 0.042 -1.985 0.00 0.00 -0.218 OA ATOM 9 H LIG 1 1.322 -0.796 -1.672 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 1 10 ATOM 10 C LIG 1 0.299 1.021 -0.273 0.00 0.00 +0.056 C BRANCH 10 11 ATOM 11 C LIG 1 -0.833 1.978 0.099 0.00 0.00 +0.092 C BRANCH 11 12 ATOM 12 N LIG 1 -1.124 1.902 1.510 0.00 0.00 -0.216 NA ATOM 13 H LIG 1 -0.290 2.146 2.052 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -2.204 2.812 1.882 0.00 0.00 +0.107 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 151 REMARK Name = DCSD000152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.017 A ATOM 4 C LIG 1 3.998 -2.291 2.756 0.00 0.00 +0.034 C ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.198 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.118 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -0.384 0.127 2.649 0.00 0.00 +0.391 C ATOM 9 O LIG 1 -0.320 1.371 2.972 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 -1.410 -0.605 2.908 0.00 0.00 -0.240 OA ENDBRANCH 6 8 BRANCH 5 11 ATOM 11 O LIG 1 1.760 -1.101 4.039 0.00 0.00 -0.287 OA ATOM 12 H LIG 1 0.953 -0.667 4.356 0.00 0.00 +0.000 HD ENDBRANCH 5 11 TORSDOF 2 ENDMDL MODEL 152 REMARK Name = DCSD000153 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.086 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.084 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.317 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.209 A ATOM 6 F LIG 1 -0.278 0.071 2.590 0.00 0.00 -0.198 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.036 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.060 -2.235 -0.102 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.075 -2.201 -1.390 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 5.003 -2.777 0.587 0.00 0.00 -0.240 OA ENDBRANCH 2 8 BRANCH 4 11 ATOM 11 N LIG 1 1.759 -1.103 4.095 0.00 0.00 +0.083 N ATOM 12 O LIG 1 0.781 -0.583 4.684 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 2.703 -1.643 4.721 0.00 0.00 -0.576 OA ENDBRANCH 4 11 TORSDOF 2 ENDMDL MODEL 153 REMARK Name = DCSD000154 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.290 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.079 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.933 -2.257 2.735 0.00 0.00 +0.081 N ATOM 8 O LIG 1 3.876 -2.266 3.989 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 4.894 -2.767 2.110 0.00 0.00 -0.576 OA ENDBRANCH 3 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.361 0.114 2.657 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.458 0.127 3.887 0.00 0.00 -0.283 OA ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 154 REMARK Name = DCSD000155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.296 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.155 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.092 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.948 -2.267 2.711 0.00 0.00 +0.081 N ATOM 8 O LIG 1 3.872 -3.489 2.981 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 4.933 -1.568 3.045 0.00 0.00 -0.576 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 C LIG 1 1.749 -1.097 4.154 0.00 0.00 +0.394 C ATOM 11 O LIG 1 1.183 -2.093 4.735 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 2.274 -0.117 4.797 0.00 0.00 -0.240 OA ENDBRANCH 4 10 BRANCH 5 13 ATOM 13 C LIG 1 -0.390 0.129 2.640 0.00 0.00 +0.388 C ATOM 14 O LIG 1 -0.328 1.374 2.959 0.00 0.00 -0.240 OA ATOM 15 O LIG 1 -1.417 -0.603 2.893 0.00 0.00 -0.240 OA ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 155 REMARK Name = DCSD000156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.100 4.111 0.00 0.00 +0.129 A ATOM 2 N LIG 1 0.936 -0.280 4.774 0.00 0.00 -0.077 NA ATOM 3 O LIG 1 1.150 -0.565 6.117 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 2.087 -1.542 6.223 0.00 0.00 +0.161 A ATOM 5 C LIG 1 2.435 -1.966 7.586 0.00 0.00 +0.076 C ATOM 6 C LIG 1 2.505 -1.918 4.975 0.00 0.00 +0.133 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.733 -0.209 0.624 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.690 -0.230 2.018 0.00 0.00 +0.002 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 11 C LIG 1 0.952 -1.906 1.939 0.00 0.00 +0.002 A ATOM 12 C LIG 1 0.994 -1.884 0.545 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 6 13 ATOM 13 C LIG 1 3.537 -2.974 4.624 0.00 0.00 +0.392 C ATOM 14 O LIG 1 3.772 -3.161 3.393 0.00 0.00 -0.240 OA ATOM 15 O LIG 1 4.084 -3.586 5.589 0.00 0.00 -0.240 OA ENDBRANCH 6 13 TORSDOF 2 ENDMDL MODEL 156 REMARK Name = DCSD000157 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.638 0.942 -1.345 0.00 0.00 +0.121 C ATOM 2 C LIG 1 -1.365 -0.161 -0.606 0.00 0.00 +0.272 C ATOM 3 O LIG 1 -2.333 -0.769 -1.043 0.00 0.00 -0.266 OA ATOM 4 N LIG 1 -0.905 -0.556 0.876 0.00 0.00 -0.263 N ATOM 5 C LIG 1 0.192 -0.010 1.268 0.00 0.00 +0.263 C ATOM 6 C LIG 1 1.029 0.933 0.535 0.00 0.00 +0.057 C ATOM 7 C LIG 1 0.644 1.368 -0.674 0.00 0.00 -0.003 C ATOM 8 C LIG 1 1.532 2.301 -1.458 0.00 0.00 +0.032 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -1.545 2.091 -1.490 0.00 0.00 +0.105 C ATOM 10 N LIG 1 -2.261 2.996 -1.605 0.00 0.00 -0.191 NA ENDBRANCH 1 9 BRANCH 5 11 ATOM 11 O LIG 1 0.704 -0.319 2.476 0.00 0.00 -0.267 OA ATOM 12 H LIG 1 1.543 0.147 2.640 0.00 0.00 +0.000 HD ENDBRANCH 5 11 BRANCH 4 13 ATOM 13 C LIG 1 -1.793 -1.497 1.589 0.00 0.00 +0.115 C BRANCH 13 14 ATOM 14 C LIG 1 -2.842 -0.716 2.362 0.00 0.00 +0.057 C BRANCH 14 15 ATOM 15 C LIG 1 -3.782 -1.618 3.152 0.00 0.00 +0.144 C BRANCH 15 16 ATOM 16 O LIG 1 -4.735 -0.807 3.826 0.00 0.00 -0.356 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.645 -1.593 4.584 0.00 0.00 +0.115 C ATOM 18 C LIG 1 -6.923 -0.801 4.811 0.00 0.00 +0.032 C ATOM 19 C LIG 1 -4.987 -1.995 5.896 0.00 0.00 +0.032 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 7 ENDMDL MODEL 157 REMARK Name = DCSD000158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.015 -0.717 -1.242 0.00 0.00 +0.111 C ATOM 2 CL LIG 1 0.119 -1.617 -2.715 0.00 0.00 -0.078 Cl ATOM 3 C LIG 1 1.216 -0.659 -0.412 0.00 0.00 +0.218 C ATOM 4 O LIG 1 2.252 -1.219 -0.762 0.00 0.00 -0.285 OA ATOM 5 C LIG 1 1.142 0.106 0.861 0.00 0.00 +0.111 C ATOM 6 CL LIG 1 2.600 0.146 1.794 0.00 0.00 -0.078 Cl ATOM 7 C LIG 1 0.015 0.717 1.242 0.00 0.00 +0.111 C ATOM 8 CL LIG 1 -0.118 1.617 2.715 0.00 0.00 -0.078 Cl ATOM 9 C LIG 1 -1.217 0.658 0.412 0.00 0.00 +0.218 C ATOM 10 O LIG 1 -2.251 1.219 0.762 0.00 0.00 -0.285 OA ATOM 11 C LIG 1 -1.143 -0.106 -0.861 0.00 0.00 +0.111 C ATOM 12 CL LIG 1 -2.600 -0.146 -1.795 0.00 0.00 -0.078 Cl ENDROOT TORSDOF 0 ENDMDL MODEL 158 REMARK Name = DCSD000159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.198 0.286 -1.043 0.00 0.00 +0.175 C ATOM 2 O LIG 1 -0.414 0.428 0.011 0.00 0.00 -0.291 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.571 -0.118 -1.622 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.555 0.779 -1.289 0.00 0.00 +0.062 A ATOM 5 C LIG 1 1.834 2.142 -1.191 0.00 0.00 +0.145 A ATOM 6 F LIG 1 0.866 3.013 -0.872 0.00 0.00 -0.204 F ATOM 7 C LIG 1 3.127 2.609 -1.426 0.00 0.00 +0.059 A ATOM 8 C LIG 1 4.142 1.712 -1.758 0.00 0.00 +0.142 A ATOM 9 F LIG 1 5.384 2.160 -1.984 0.00 0.00 -0.204 F ATOM 10 C LIG 1 3.864 0.348 -1.857 0.00 0.00 +0.030 A ENDBRANCH 1 4 BRANCH 1 11 ATOM 11 C LIG 1 -0.483 -0.438 -2.170 0.00 0.00 +0.065 C ATOM 12 C LIG 1 -1.868 -0.930 -1.743 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -2.891 0.205 -1.675 0.00 0.00 +0.089 C ATOM 14 N LIG 1 -2.953 0.948 -2.934 0.00 0.00 -0.218 NA ATOM 15 H LIG 1 -3.643 1.694 -2.850 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -1.654 1.528 -3.273 0.00 0.00 +0.089 C ATOM 17 C LIG 1 -0.577 0.451 -3.411 0.00 0.00 +0.026 C ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 159 REMARK Name = DCSD000160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.021 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.125 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.020 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.093 S ATOM 8 O LIG 1 -1.186 1.243 1.935 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 -0.148 0.599 4.139 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 -1.649 -1.097 2.908 0.00 0.00 +0.039 NA ATOM 11 H LIG 1 -2.493 -1.090 2.324 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.786 -1.530 3.830 0.00 0.00 +0.000 HD ENDBRANCH 7 10 ENDBRANCH 5 7 BRANCH 2 13 ATOM 13 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.047 C BRANCH 13 14 ATOM 14 C LIG 1 3.869 -3.727 -0.447 0.00 0.00 +0.114 C BRANCH 14 15 ATOM 15 N LIG 1 5.004 -4.297 -1.122 0.00 0.00 -0.131 NA ATOM 16 H LIG 1 5.931 -4.018 -0.845 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 4.871 -5.104 -1.710 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 2 13 TORSDOF 5 ENDMDL MODEL 160 REMARK Name = DCSD000161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 5.902 -2.104 -1.565 0.00 0.00 +0.003 A ATOM 8 C LIG 1 4.844 -1.467 -0.926 0.00 0.00 +0.019 A ATOM 9 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.081 A ATOM 10 N LIG 1 4.221 -3.545 0.141 0.00 0.00 -0.244 NA ATOM 11 C LIG 1 5.259 -4.130 -0.498 0.00 0.00 +0.099 A ATOM 12 C LIG 1 6.120 -3.461 -1.352 0.00 0.00 +0.021 A ENDBRANCH 1 9 BRANCH 4 13 ATOM 13 C LIG 1 -0.361 0.114 2.657 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -0.457 0.127 3.888 0.00 0.00 -0.283 OA ENDBRANCH 4 13 TORSDOF 2 ENDMDL MODEL 161 REMARK Name = DCSD000163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.874 1.001 1.693 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.840 0.944 2.697 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -2.694 -0.162 2.788 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -3.700 -0.209 3.881 0.00 0.00 +0.173 C ATOM 5 O LIG 1 -3.761 0.697 4.707 0.00 0.00 -0.291 OA ATOM 6 C LIG 1 -4.596 -1.422 3.987 0.00 0.00 +0.070 C ATOM 7 C LIG 1 -4.812 -2.093 2.640 0.00 0.00 +0.017 C ATOM 8 C LIG 1 -3.492 -2.434 1.932 0.00 0.00 +0.045 C ATOM 9 C LIG 1 -2.587 -1.219 1.869 0.00 0.00 -0.016 A ATOM 10 C LIG 1 -1.604 -1.146 0.867 0.00 0.00 -0.004 A ATOM 11 C LIG 1 -0.754 -0.044 0.780 0.00 0.00 -0.000 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -2.838 -3.684 2.505 0.00 0.00 -0.018 A ATOM 13 C LIG 1 -1.852 -3.571 3.485 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -1.254 -4.717 4.008 0.00 0.00 +0.068 A ATOM 15 CL LIG 1 -0.039 -4.512 5.221 0.00 0.00 -0.081 Cl ATOM 16 C LIG 1 -1.643 -5.977 3.552 0.00 0.00 +0.068 A ATOM 17 CL LIG 1 -0.940 -7.434 4.162 0.00 0.00 -0.081 Cl ATOM 18 C LIG 1 -2.628 -6.090 2.572 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -3.226 -4.944 2.048 0.00 0.00 -0.003 A ENDBRANCH 8 12 TORSDOF 1 ENDMDL MODEL 162 REMARK Name = DCSD000165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.660 0.783 1.264 0.00 0.00 +0.200 C ATOM 2 N LIG 1 -0.849 -0.546 0.984 0.00 0.00 -0.216 NA ATOM 3 C LIG 1 -0.032 -0.762 0.012 0.00 0.00 +0.174 C ATOM 4 C LIG 1 0.741 0.441 -0.405 0.00 0.00 +0.194 C ATOM 5 N LIG 1 0.209 1.437 0.553 0.00 0.00 -0.204 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 0.145 -2.090 -0.612 0.00 0.00 +0.305 C ATOM 7 O LIG 1 0.496 -3.058 0.046 0.00 0.00 -0.265 OA ATOM 8 N LIG 1 -0.123 -2.089 -1.956 0.00 0.00 -0.082 N ATOM 9 H LIG 1 -0.051 -2.918 -2.536 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -0.408 -1.217 -2.391 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 4 11 ATOM 11 N LIG 1 2.162 0.170 -0.259 0.00 0.00 -0.105 NA ATOM 12 H LIG 1 2.502 -0.737 -0.508 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.781 0.943 -0.113 0.00 0.00 +0.000 HD ENDBRANCH 4 11 TORSDOF 2 ENDMDL MODEL 163 REMARK Name = DCSD000166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.018 -0.546 1.611 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -0.011 -0.399 0.611 0.00 0.00 -0.002 A ATOM 3 C LIG 1 1.327 -1.069 0.576 0.00 0.00 +0.115 C ATOM 4 N LIG 1 1.887 -1.026 -0.787 0.00 0.00 -0.213 NA ATOM 5 H LIG 1 2.848 -1.365 -0.758 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.868 0.334 -1.348 0.00 0.00 +0.094 C ATOM 7 C LIG 1 0.428 0.838 -1.557 0.00 0.00 +0.051 C ATOM 8 C LIG 1 -0.404 0.496 -0.364 0.00 0.00 +0.006 A ATOM 9 S LIG 1 -1.952 1.139 -0.094 0.00 0.00 -0.091 S ATOM 10 C LIG 1 -2.126 0.233 1.351 0.00 0.00 +0.035 A ENDROOT TORSDOF 0 ENDMDL MODEL 164 REMARK Name = DCSD000167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.061 A ATOM 4 CL LIG 1 -2.001 5.883 -1.585 0.00 0.00 -0.082 Cl ATOM 5 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.032 A ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.100 A ATOM 7 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.244 NA ATOM 8 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.083 A ATOM 9 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.030 A ATOM 10 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.059 A ATOM 11 CL LIG 1 0.321 -0.524 0.160 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.011 A ENDROOT TORSDOF 0 ENDMDL MODEL 165 REMARK Name = DCSD000168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.063 3.140 -3.968 0.00 0.00 +0.121 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.292 2.828 -2.576 0.00 0.00 -0.188 N ATOM 3 H LIG 1 -2.140 3.185 -2.146 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.441 2.018 -1.834 0.00 0.00 +0.330 C ATOM 5 O LIG 1 0.577 1.498 -2.299 0.00 0.00 -0.250 OA ATOM 6 N LIG 1 -0.847 1.841 -0.490 0.00 0.00 -0.206 N ATOM 7 C LIG 1 -0.051 1.024 0.400 0.00 0.00 +0.125 C ATOM 8 C LIG 1 -0.807 1.101 1.682 0.00 0.00 -0.023 C ATOM 9 C LIG 1 -0.290 0.369 2.872 0.00 0.00 +0.028 C ATOM 10 C LIG 1 -1.908 1.857 1.589 0.00 0.00 +0.025 C ATOM 11 C LIG 1 -1.971 2.357 0.194 0.00 0.00 +0.252 C ATOM 12 O LIG 1 -2.860 3.081 -0.226 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -2.945 2.211 2.588 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -2.571 3.482 3.328 0.00 0.00 +0.005 C ENDBRANCH 10 13 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 -1.720 2.134 -4.910 0.00 0.00 +0.050 C BRANCH 15 17 ATOM 16 C LIG 1 -3.800 1.196 -3.852 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -3.221 2.080 -4.761 0.00 0.00 -0.020 A ATOM 18 C LIG 1 -4.028 2.917 -5.532 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -5.415 2.868 -5.394 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.995 1.983 -4.484 0.00 0.00 +0.125 A ATOM 21 C LIG 1 -5.187 1.147 -3.713 0.00 0.00 +0.020 A BRANCH 20 22 ATOM 22 S LIG 1 -7.731 1.921 -4.313 0.00 0.00 +0.093 S ATOM 23 O LIG 1 -8.098 0.611 -3.795 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 -8.332 2.405 -5.548 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 N LIG 1 -7.979 3.084 -3.086 0.00 0.00 +0.039 NA ATOM 26 H LIG 1 -8.250 2.751 -2.153 0.00 0.00 +0.000 HD ATOM 27 H LIG 1 -8.412 3.978 -3.350 0.00 0.00 +0.000 HD ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 6 ENDMDL MODEL 166 REMARK Name = DCSD000169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.371 -1.231 0.041 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.615 -0.748 1.218 0.00 0.00 +0.120 C ATOM 3 N LIG 1 -0.780 0.274 1.647 0.00 0.00 -0.231 NA ATOM 4 C LIG 1 0.014 0.417 0.673 0.00 0.00 +0.094 C ATOM 5 C LIG 1 1.029 1.297 0.594 0.00 0.00 -0.003 C ATOM 6 C LIG 1 1.412 2.283 1.654 0.00 0.00 +0.033 C ATOM 7 C LIG 1 1.833 1.296 -0.637 0.00 0.00 +0.000 C ATOM 8 C LIG 1 1.576 0.443 -1.660 0.00 0.00 +0.035 C ATOM 9 C LIG 1 0.459 -0.504 -1.538 0.00 0.00 +0.022 C ATOM 10 C LIG 1 -0.269 -0.495 -0.415 0.00 0.00 +0.079 C ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 2.424 0.508 -2.868 0.00 0.00 +0.144 A ATOM 12 N LIG 1 2.024 0.769 -4.117 0.00 0.00 -0.309 N ATOM 13 C LIG 1 0.654 1.040 -4.514 0.00 0.00 +0.132 C ATOM 14 C LIG 1 3.108 0.742 -4.970 0.00 0.00 +0.079 A ATOM 15 C LIG 1 4.219 0.448 -4.178 0.00 0.00 +0.099 A ATOM 16 C LIG 1 5.502 0.338 -4.701 0.00 0.00 +0.021 A ATOM 17 C LIG 1 5.613 0.542 -6.084 0.00 0.00 +0.002 A ATOM 18 C LIG 1 4.490 0.840 -6.885 0.00 0.00 +0.002 A ATOM 19 C LIG 1 3.201 0.948 -6.342 0.00 0.00 +0.019 A ATOM 20 N LIG 1 3.746 0.312 -2.889 0.00 0.00 -0.227 N ATOM 21 H LIG 1 4.319 0.096 -2.077 0.00 0.00 +0.000 HD ENDBRANCH 8 11 BRANCH 1 22 ATOM 22 C LIG 1 -1.986 -2.279 -0.769 0.00 0.00 +0.134 C BRANCH 22 26 ATOM 23 C LIG 1 0.908 -5.356 -1.510 0.00 0.00 +0.000 A ATOM 24 C LIG 1 0.331 -4.670 -2.578 0.00 0.00 -0.000 A ATOM 25 C LIG 1 -0.610 -3.669 -2.337 0.00 0.00 -0.002 A ATOM 26 C LIG 1 -0.975 -3.355 -1.028 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -0.398 -4.041 0.041 0.00 0.00 -0.002 A ATOM 28 C LIG 1 0.543 -5.042 -0.200 0.00 0.00 -0.000 A BRANCH 23 31 ATOM 29 C LIG 1 2.540 -8.710 -1.544 0.00 0.00 +0.000 A ATOM 30 C LIG 1 1.616 -7.689 -1.317 0.00 0.00 +0.000 A ATOM 31 C LIG 1 1.884 -6.394 -1.759 0.00 0.00 +0.006 A ATOM 32 C LIG 1 3.077 -6.119 -2.429 0.00 0.00 +0.076 A ATOM 33 C LIG 1 4.001 -7.139 -2.656 0.00 0.00 +0.006 A ATOM 34 C LIG 1 3.732 -8.434 -2.213 0.00 0.00 +0.000 A BRANCH 32 35 ATOM 35 C LIG 1 3.397 -4.779 -2.908 0.00 0.00 +0.341 C ATOM 36 O LIG 1 3.497 -3.785 -2.180 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 3.574 -4.763 -4.263 0.00 0.00 -0.441 OA ATOM 38 C LIG 1 3.896 -3.499 -4.855 0.00 0.00 +0.256 C ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 23 31 ENDBRANCH 22 26 ENDBRANCH 1 22 BRANCH 2 39 ATOM 39 C LIG 1 -2.727 -1.261 2.059 0.00 0.00 +0.064 C BRANCH 39 40 ATOM 40 C LIG 1 -4.018 -0.488 1.801 0.00 0.00 +0.008 C ATOM 41 C LIG 1 -5.167 -0.955 2.683 0.00 0.00 +0.001 C ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 8 ENDMDL MODEL 167 REMARK Name = DCSD000170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.069 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.144 A ATOM 3 CL LIG 1 1.113 1.877 4.327 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.205 NA ATOM 5 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.226 A ATOM 6 CL LIG 1 -2.869 -1.321 3.435 0.00 0.00 -0.041 Cl ATOM 7 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.198 NA ATOM 8 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.174 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 0.131 0.023 -0.313 0.00 0.00 -0.107 N ATOM 10 H LIG 1 -0.456 -0.503 -0.924 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 0.891 0.571 -0.655 0.00 0.00 +0.000 HD ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 168 REMARK Name = DCSD000171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.077 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.024 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.085 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.005 A ATOM 6 C LIG 1 -0.402 0.141 2.651 0.00 0.00 +0.032 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.003 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 1.774 -1.107 4.088 0.00 0.00 -0.128 N ATOM 9 H LIG 1 0.978 -0.738 4.566 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 2.505 -1.579 4.577 0.00 0.00 +0.000 HD ENDBRANCH 4 8 BRANCH 2 11 ATOM 11 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.341 C ATOM 12 O LIG 1 5.197 -2.294 0.356 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 3.675 -2.712 -1.319 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 4.698 -3.327 -2.109 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 169 REMARK Name = DCSD000172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.022 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 3 CL LIG 1 4.238 -2.329 -0.265 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.103 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.056 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.146 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.115 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 3.912 -2.247 2.760 0.00 0.00 -0.127 N ATOM 9 H LIG 1 4.710 -2.617 2.286 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.871 -2.201 3.756 0.00 0.00 +0.000 HD ENDBRANCH 4 8 BRANCH 7 11 ATOM 11 C LIG 1 -0.280 0.161 -0.216 0.00 0.00 +0.391 C ATOM 12 O LIG 1 -1.269 0.687 0.418 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 -0.200 0.159 -1.500 0.00 0.00 -0.240 OA ENDBRANCH 7 11 BRANCH 6 14 ATOM 14 O LIG 1 -0.281 0.071 2.631 0.00 0.00 -0.475 OA BRANCH 14 15 ATOM 15 C LIG 1 -1.041 -0.794 3.473 0.00 0.00 +0.205 C ATOM 16 C LIG 1 -2.465 -0.286 3.545 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 6 14 TORSDOF 4 ENDMDL MODEL 170 REMARK Name = DCSD000173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.173 C ATOM 8 O LIG 1 5.194 -2.304 0.347 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 3.786 -2.803 -1.457 0.00 0.00 +0.077 C ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.128 N ATOM 11 H LIG 1 -0.323 0.116 3.636 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.039 0.560 2.110 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 171 REMARK Name = DCSD000174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.254 -3.005 -3.417 0.00 0.00 -0.001 A ATOM 2 C LIG 1 -2.298 -2.652 -2.562 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -3.566 -2.389 -3.081 0.00 0.00 -0.001 A ATOM 4 C LIG 1 -3.789 -2.478 -4.455 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -2.745 -2.831 -5.310 0.00 0.00 +0.089 A ATOM 6 C LIG 1 -1.477 -3.094 -4.791 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -2.970 -2.919 -6.699 0.00 0.00 -0.128 N ATOM 8 H LIG 1 -3.871 -2.682 -7.063 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -2.203 -3.125 -7.306 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 -2.059 -2.556 -1.087 0.00 0.00 +0.197 C BRANCH 10 11 ATOM 11 S LIG 1 -1.127 -1.073 -0.784 0.00 0.00 +0.062 S ATOM 12 O LIG 1 -1.982 0.051 -1.116 0.00 0.00 -0.156 OA ATOM 13 O LIG 1 0.171 -1.226 -1.410 0.00 0.00 -0.156 OA BRANCH 11 14 ATOM 14 N LIG 1 -0.964 -1.146 0.913 0.00 0.00 -0.080 NA ATOM 15 H LIG 1 -1.700 -0.695 1.472 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -0.407 -2.364 1.530 0.00 0.00 +0.136 C ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 4 ENDMDL MODEL 172 REMARK Name = DCSD000176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.174 2.274 2.452 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -1.742 1.539 1.214 0.00 0.00 +0.025 C ATOM 3 C LIG 1 -1.121 2.182 -0.181 0.00 0.00 +0.011 C ATOM 4 C LIG 1 -0.025 1.372 -0.966 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.222 -0.254 -1.085 0.00 0.00 +0.012 C ATOM 6 C LIG 1 1.094 -1.085 -1.420 0.00 0.00 +0.011 C ATOM 7 C LIG 1 2.381 -0.634 -0.525 0.00 0.00 -0.047 C ATOM 8 C LIG 1 2.336 0.716 -0.113 0.00 0.00 +0.021 C ATOM 9 C LIG 1 2.947 -1.549 0.229 0.00 0.00 -0.002 C ATOM 10 C LIG 1 2.741 -2.945 0.502 0.00 0.00 +0.173 C ATOM 11 O LIG 1 2.972 -3.415 1.636 0.00 0.00 -0.218 OA ATOM 12 C LIG 1 1.619 -3.395 -0.264 0.00 0.00 +0.038 C ATOM 13 C LIG 1 0.929 -2.544 -1.099 0.00 0.00 +0.006 C ATOM 14 C LIG 1 1.484 -0.887 -2.920 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -0.814 -0.634 0.205 0.00 0.00 -0.004 C ATOM 16 C LIG 1 1.290 1.555 -0.327 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -2.362 2.349 -0.963 0.00 0.00 -0.002 C ATOM 18 C LIG 1 -3.538 2.182 -0.306 0.00 0.00 +0.033 C ATOM 19 C LIG 1 -3.250 1.791 1.023 0.00 0.00 +0.152 C ATOM 20 O LIG 1 -4.120 1.267 1.755 0.00 0.00 -0.223 OA ATOM 21 C LIG 1 -1.425 0.113 1.154 0.00 0.00 +0.002 C ENDROOT TORSDOF 0 ENDMDL MODEL 173 REMARK Name = DCSD000177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.354 2.808 1.956 0.00 0.00 +0.007 C ATOM 2 C LIG 1 -0.626 1.624 1.812 0.00 0.00 +0.048 C ATOM 3 C LIG 1 -1.571 1.779 0.472 0.00 0.00 +0.016 C ATOM 4 C LIG 1 -1.274 0.849 -0.762 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.888 -0.711 -0.456 0.00 0.00 +0.009 C ATOM 6 C LIG 1 -0.140 -1.446 -1.631 0.00 0.00 +0.029 C ATOM 7 C LIG 1 1.084 -0.603 -2.256 0.00 0.00 -0.046 C ATOM 8 C LIG 1 0.903 0.792 -2.178 0.00 0.00 +0.021 C ATOM 9 C LIG 1 2.272 -1.154 -2.256 0.00 0.00 +0.029 C ATOM 10 C LIG 1 2.831 -2.427 -1.830 0.00 0.00 +0.172 C ATOM 11 O LIG 1 3.998 -2.762 -1.920 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 1.755 -3.225 -1.279 0.00 0.00 +0.069 C ATOM 13 C LIG 1 0.467 -2.748 -1.216 0.00 0.00 +0.008 C ATOM 14 C LIG 1 -0.098 -0.659 0.778 0.00 0.00 -0.004 C ATOM 15 C LIG 1 -0.136 1.383 -1.534 0.00 0.00 -0.000 C ATOM 16 C LIG 1 -2.900 1.519 1.048 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -2.960 1.459 2.399 0.00 0.00 +0.064 C ATOM 18 C LIG 1 -1.649 1.587 2.972 0.00 0.00 +0.149 C ATOM 19 O LIG 1 -1.444 1.616 4.172 0.00 0.00 -0.296 OA ATOM 20 C LIG 1 0.019 0.319 1.708 0.00 0.00 +0.006 C ENDROOT TORSDOF 0 ENDMDL MODEL 174 REMARK Name = DCSD000178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 -0.698 0.292 2.867 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.074 -2.204 -1.390 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 5.002 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 175 REMARK Name = DCSD000179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.084 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.208 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.279 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 -0.004 A ATOM 10 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.002 A ENDROOT BRANCH 6 11 ATOM 11 O LIG 1 -6.037 2.886 -1.450 0.00 0.00 -0.265 OA ATOM 12 H LIG 1 -6.415 3.742 -1.692 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 9 13 ATOM 13 C LIG 1 -2.074 5.659 -1.544 0.00 0.00 +0.094 C ATOM 14 BR LIG 1 -1.115 5.651 -3.235 0.00 0.00 -0.076 Br ENDBRANCH 9 13 TORSDOF 2 ENDMDL MODEL 176 REMARK Name = DCSD000180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.196 C ATOM 2 O LIG 1 2.768 -1.394 4.781 0.00 0.00 -0.287 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.515 -0.778 4.897 0.00 0.00 +0.039 A ATOM 4 C LIG 1 0.255 0.537 5.283 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.903 0.838 6.000 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -1.801 -0.176 6.331 0.00 0.00 +0.058 A ATOM 7 CL LIG 1 -3.231 0.196 7.214 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 -1.542 -1.491 5.946 0.00 0.00 +0.011 A ATOM 9 C LIG 1 -0.384 -1.792 5.229 0.00 0.00 +0.004 A ENDBRANCH 1 3 BRANCH 1 13 ATOM 10 C LIG 1 1.885 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.700 -0.727 0.554 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.657 -0.748 1.948 0.00 0.00 +0.003 A ATOM 13 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.039 A ATOM 14 C LIG 1 2.985 -1.389 2.010 0.00 0.00 +0.003 A ATOM 15 C LIG 1 3.028 -1.368 0.616 0.00 0.00 +0.000 A ENDBRANCH 1 13 TORSDOF 2 ENDMDL MODEL 177 REMARK Name = DCSD000181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.011 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.567 0.223 2.785 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.011 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.007 C ATOM 9 C LIG 1 4.042 -2.615 -1.389 0.00 0.00 +0.086 C BRANCH 9 10 ATOM 10 C LIG 1 5.271 -3.251 -2.057 0.00 0.00 +0.388 C ATOM 11 O LIG 1 5.160 -3.578 -3.272 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 6.269 -3.374 -1.287 0.00 0.00 -0.240 OA ENDBRANCH 9 10 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 178 REMARK Name = DCSD000182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.035 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.051 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.035 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.100 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.295 0.846 1.078 0.00 0.00 -0.304 N ATOM 8 C LIG 1 3.501 1.227 1.786 0.00 0.00 +0.112 C ATOM 9 C LIG 1 2.027 1.427 -0.223 0.00 0.00 +0.112 C ENDBRANCH 2 7 TORSDOF 1 ENDMDL MODEL 179 REMARK Name = DCSD000183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.271 0.068 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.046 -2.229 -0.094 0.00 0.00 +0.007 C ATOM 9 C LIG 1 4.041 -2.616 -1.389 0.00 0.00 +0.086 C BRANCH 9 10 ATOM 10 C LIG 1 5.269 -3.252 -2.057 0.00 0.00 +0.388 C ATOM 11 O LIG 1 5.158 -3.580 -3.271 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 6.268 -3.376 -1.287 0.00 0.00 -0.240 OA ENDBRANCH 9 10 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 180 REMARK Name = DCSD000184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.677 2.803 -0.222 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.449 2.200 0.060 0.00 0.00 +0.002 A ATOM 3 C LIG 1 0.380 0.826 -0.035 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.653 -0.168 0.163 0.00 0.00 +0.058 C ATOM 5 C LIG 1 -1.946 -0.112 0.518 0.00 0.00 +0.197 C ATOM 6 C LIG 1 -2.700 -1.359 0.620 0.00 0.00 +0.042 C ATOM 7 C LIG 1 -2.103 -2.540 0.360 0.00 0.00 +0.005 C ATOM 8 C LIG 1 -0.698 -2.599 -0.026 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.008 -1.451 -0.118 0.00 0.00 +0.084 C ATOM 10 N LIG 1 1.216 -1.365 -0.443 0.00 0.00 -0.245 NA ATOM 11 C LIG 1 1.491 0.037 -0.401 0.00 0.00 +0.081 A ATOM 12 C LIG 1 2.708 0.637 -0.681 0.00 0.00 +0.019 A ATOM 13 C LIG 1 2.794 2.030 -0.589 0.00 0.00 +0.002 A ENDROOT BRANCH 5 14 ATOM 14 O LIG 1 -2.670 1.014 0.808 0.00 0.00 -0.286 OA ATOM 15 H LIG 1 -3.580 0.780 1.036 0.00 0.00 +0.000 HD ENDBRANCH 5 14 TORSDOF 1 ENDMDL MODEL 181 REMARK Name = DCSD000185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.083 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.047 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.178 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.229 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 O LIG 1 1.770 -1.104 4.037 0.00 0.00 -0.468 OA ATOM 11 C LIG 1 2.868 -1.731 4.698 0.00 0.00 +0.253 C ENDBRANCH 4 10 BRANCH 5 12 ATOM 12 O LIG 1 -0.294 0.080 2.602 0.00 0.00 -0.283 OA ATOM 13 H LIG 1 -0.922 0.447 1.960 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 182 REMARK Name = DCSD000186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.173 C ATOM 8 O LIG 1 5.194 -2.304 0.347 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 3.787 -2.802 -1.457 0.00 0.00 +0.077 C ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.287 OA ATOM 11 H LIG 1 -0.923 0.445 1.978 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 183 REMARK Name = DCSD000187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.196 C ATOM 2 O LIG 1 2.768 -1.394 4.781 0.00 0.00 -0.287 OA ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.885 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 4 C LIG 1 0.700 -0.727 0.554 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.657 -0.748 1.948 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.039 A ATOM 7 C LIG 1 2.985 -1.389 2.010 0.00 0.00 +0.003 A ATOM 8 C LIG 1 3.028 -1.368 0.616 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 0.515 -0.778 4.897 0.00 0.00 +0.039 A ATOM 10 C LIG 1 0.255 0.537 5.283 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -0.903 0.838 6.000 0.00 0.00 +0.042 A ATOM 12 C LIG 1 -1.801 -0.176 6.331 0.00 0.00 +0.196 A ATOM 13 C LIG 1 -1.542 -1.491 5.946 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -0.384 -1.792 5.229 0.00 0.00 +0.006 A BRANCH 12 15 ATOM 15 O LIG 1 -2.931 0.118 7.031 0.00 0.00 -0.287 OA ATOM 16 H LIG 1 -3.451 -0.687 7.184 0.00 0.00 +0.000 HD ENDBRANCH 12 15 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 184 REMARK Name = DCSD000188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.149 -2.168 4.784 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.105 -2.190 6.178 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.666 -1.143 6.910 0.00 0.00 +0.030 A ATOM 5 I LIG 1 1.601 -1.175 8.986 0.00 0.00 -0.043 I ATOM 6 C LIG 1 2.272 -0.076 6.247 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.316 -0.054 4.854 0.00 0.00 +0.000 A ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 10 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDBRANCH 1 11 TORSDOF 1 ENDMDL MODEL 185 REMARK Name = DCSD000189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.229 -0.094 0.00 0.00 +0.007 C ATOM 8 C LIG 1 4.041 -2.616 -1.390 0.00 0.00 +0.086 C BRANCH 8 9 ATOM 9 C LIG 1 5.269 -3.252 -2.058 0.00 0.00 +0.388 C ATOM 10 O LIG 1 5.157 -3.580 -3.272 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 6.267 -3.376 -1.288 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 -1.313 0.666 1.814 0.00 0.00 +0.253 C ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 186 REMARK Name = DCSD000190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.086 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.082 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.286 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -0.406 0.139 2.646 0.00 0.00 +0.037 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.074 -2.202 -1.391 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 5.003 -2.778 0.585 0.00 0.00 -0.240 OA ENDBRANCH 2 8 BRANCH 4 11 ATOM 11 N LIG 1 1.777 -1.111 4.097 0.00 0.00 +0.081 N ATOM 12 O LIG 1 1.237 -2.086 4.672 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 2.297 -0.164 4.733 0.00 0.00 -0.576 OA ENDBRANCH 4 11 TORSDOF 2 ENDMDL MODEL 187 REMARK Name = DCSD000191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.106 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.587 0.234 2.798 0.00 0.00 +0.010 S ATOM 8 O LIG 1 -0.704 -0.383 4.112 0.00 0.00 -0.169 OA ATOM 9 O LIG 1 -1.729 0.234 1.895 0.00 0.00 -0.169 OA ATOM 10 C LIG 1 -0.097 1.923 3.059 0.00 0.00 +0.182 C ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 C LIG 1 4.044 -2.232 -0.094 0.00 0.00 +0.234 C ATOM 12 O LIG 1 4.990 -2.772 0.485 0.00 0.00 -0.283 OA ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 188 REMARK Name = DCSD000192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.134 A ATOM 2 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 -0.061 S ATOM 3 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -1.038 -0.158 2.752 0.00 0.00 +0.053 C ATOM 6 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.046 0.278 -0.202 0.00 0.00 +0.242 C ATOM 8 O LIG 1 0.486 0.357 -1.370 0.00 0.00 -0.282 OA ENDBRANCH 3 7 TORSDOF 1 ENDMDL MODEL 189 REMARK Name = DCSD000193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.146 2.653 -1.441 0.00 0.00 +0.334 C ATOM 2 O LIG 1 2.032 3.626 -2.180 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.212 1.227 -1.967 0.00 0.00 +0.190 C ATOM 4 C LIG 1 1.057 0.406 -1.416 0.00 0.00 +0.033 C BRANCH 3 5 ATOM 5 N LIG 1 2.213 1.186 -3.407 0.00 0.00 -0.121 NA ATOM 6 H LIG 1 2.665 1.926 -3.917 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 1.949 0.333 -3.872 0.00 0.00 +0.000 HD ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 O LIG 1 2.219 2.706 -0.082 0.00 0.00 -0.455 OA BRANCH 8 9 ATOM 9 C LIG 1 2.154 4.014 0.495 0.00 0.00 +0.136 C ATOM 10 C LIG 1 3.331 4.836 -0.029 0.00 0.00 +0.044 C ATOM 11 C LIG 1 2.244 3.854 2.011 0.00 0.00 +0.044 C ATOM 12 C LIG 1 0.824 4.654 0.100 0.00 0.00 +0.044 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 190 REMARK Name = DCSD000194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.013 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 -0.335 0.099 2.640 0.00 0.00 +0.081 N ATOM 11 O LIG 1 -0.355 0.070 3.894 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 -1.256 0.629 1.972 0.00 0.00 -0.576 OA ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 191 REMARK Name = DCSD000195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.086 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.092 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.082 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.050 -2.230 -0.128 0.00 0.00 +0.388 C ATOM 8 O LIG 1 3.977 -3.469 -0.467 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 5.067 -1.492 -0.404 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 C LIG 1 3.960 -2.275 2.788 0.00 0.00 +0.388 C ATOM 11 O LIG 1 4.958 -1.548 3.148 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 3.866 -3.523 3.084 0.00 0.00 -0.240 OA ENDBRANCH 3 10 BRANCH 5 13 ATOM 13 N LIG 1 -0.335 0.099 2.641 0.00 0.00 +0.081 N ATOM 14 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 -1.256 0.628 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 192 REMARK Name = DCSD000196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.078 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.084 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.086 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.291 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.076 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.335 0.099 2.639 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.355 0.070 3.893 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.628 1.971 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 1 10 ATOM 10 C LIG 1 4.012 -2.209 -0.119 0.00 0.00 +0.101 C ATOM 11 N LIG 1 4.895 -2.678 -0.708 0.00 0.00 -0.191 NA ENDBRANCH 1 10 BRANCH 2 12 ATOM 12 C LIG 1 3.924 -2.254 2.776 0.00 0.00 +0.101 C ATOM 13 N LIG 1 4.770 -2.742 3.403 0.00 0.00 -0.191 NA ENDBRANCH 2 12 TORSDOF 3 ENDMDL MODEL 193 REMARK Name = DCSD000197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.791 -1.695 4.843 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.747 -1.716 6.237 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.669 -1.143 6.910 0.00 0.00 +0.039 A ATOM 5 C LIG 1 0.633 -0.548 6.189 0.00 0.00 +0.003 A ATOM 6 C LIG 1 0.676 -0.527 4.795 0.00 0.00 +0.000 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.886 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.448 0.010 0.618 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.404 -0.011 2.012 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.238 -2.126 1.945 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.281 -2.105 0.551 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 4 13 ATOM 13 C LIG 1 1.623 -1.165 8.363 0.00 0.00 +0.196 C ATOM 14 O LIG 1 2.121 -0.237 9.018 0.00 0.00 -0.287 OA BRANCH 13 15 ATOM 15 C LIG 1 0.990 -2.281 9.128 0.00 0.00 +0.039 A ATOM 16 C LIG 1 0.413 -3.354 8.447 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -0.178 -4.396 9.162 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -0.194 -4.365 10.556 0.00 0.00 +0.000 A ATOM 19 C LIG 1 0.383 -3.292 11.236 0.00 0.00 +0.000 A ATOM 20 C LIG 1 0.975 -2.251 10.522 0.00 0.00 +0.003 A ENDBRANCH 13 15 ENDBRANCH 4 13 TORSDOF 3 ENDMDL MODEL 194 REMARK Name = DCSD000198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.087 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.125 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.021 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.586 0.233 2.799 0.00 0.00 +0.093 S ATOM 8 O LIG 1 -0.698 -0.394 4.109 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 -1.734 0.245 1.903 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 -0.029 1.835 3.003 0.00 0.00 +0.039 NA ATOM 11 H LIG 1 0.239 2.135 3.949 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -0.470 2.574 2.442 0.00 0.00 +0.000 HD ENDBRANCH 7 10 ENDBRANCH 5 7 BRANCH 2 13 ATOM 13 N LIG 1 4.012 -2.211 -0.072 0.00 0.00 -0.130 N ATOM 14 H LIG 1 4.013 -2.179 -1.082 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 N LIG 1 4.902 -3.043 0.564 0.00 0.00 +0.004 NA ATOM 16 H LIG 1 4.754 -3.994 0.229 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 5.844 -2.786 0.273 0.00 0.00 +0.000 HD ENDBRANCH 13 15 ENDBRANCH 2 13 TORSDOF 4 ENDMDL MODEL 195 REMARK Name = DCSD000199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C1* LIG 1 -0.023 0.384 1.300 0.00 0.00 +0.241 C ATOM 2 O4* LIG 1 -0.299 -1.008 1.053 0.00 0.00 -0.331 OA ATOM 3 C4* LIG 1 -0.123 -1.270 -0.348 0.00 0.00 +0.183 C ATOM 4 C3* LIG 1 -0.239 0.079 -1.034 0.00 0.00 +0.216 C ATOM 5 C2* LIG 1 0.434 0.985 -0.025 0.00 0.00 +0.234 C ENDROOT BRANCH 1 13 ATOM 6 C LIG 1 3.573 -1.615 2.782 0.00 0.00 +0.201 A ATOM 7 N LIG 1 4.309 -1.014 3.797 0.00 0.00 -0.211 NA ATOM 8 C LIG 1 3.917 0.121 4.283 0.00 0.00 +0.161 A ATOM 9 CL LIG 1 4.754 0.919 5.517 0.00 0.00 -0.060 Cl ATOM 10 C LIG 1 2.700 0.726 3.733 0.00 0.00 +0.145 A ATOM 11 N LIG 1 2.138 1.843 4.068 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 0.955 1.902 3.159 0.00 0.00 +0.182 C ATOM 13 N LIG 1 0.989 0.679 2.324 0.00 0.00 -0.269 N ATOM 14 C LIG 1 2.006 0.001 2.664 0.00 0.00 +0.169 A ATOM 15 N LIG 1 2.480 -1.188 2.207 0.00 0.00 -0.205 NA ENDBRANCH 1 13 BRANCH 4 16 ATOM 16 O3* LIG 1 0.441 0.104 -2.274 0.00 0.00 -0.217 OA ATOM 17 H3* LIG 1 1.350 -0.202 -2.109 0.00 0.00 +0.000 HD ENDBRANCH 4 16 BRANCH 5 18 ATOM 18 O2* LIG 1 -0.017 2.321 -0.183 0.00 0.00 -0.215 OA ATOM 19 H2* LIG 1 -0.978 2.314 -0.041 0.00 0.00 +0.000 HD ENDBRANCH 5 18 BRANCH 3 20 ATOM 20 C5* LIG 1 -1.163 -2.274 -0.812 0.00 0.00 +0.214 C BRANCH 20 21 ATOM 21 O5* LIG 1 -0.960 -3.496 -0.120 0.00 0.00 -0.218 OA ATOM 22 H5* LIG 1 -1.637 -4.117 -0.437 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 5 ENDMDL MODEL 196 REMARK Name = DCSD000200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.071 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.004 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.388 0.132 2.674 0.00 0.00 +0.419 C ATOM 8 F LIG 1 -0.007 1.142 3.509 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -1.079 -0.749 3.457 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -1.324 0.678 1.842 0.00 0.00 -0.166 F ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 C LIG 1 4.058 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 12 O LIG 1 4.073 -2.204 -1.391 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 5.002 -2.779 0.585 0.00 0.00 -0.241 OA ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 197 REMARK Name = DCSD000201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.068 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.071 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.419 C ATOM 8 F LIG 1 -0.008 1.141 3.510 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -1.077 -0.752 3.458 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -1.326 0.675 1.844 0.00 0.00 -0.166 F ENDBRANCH 4 7 BRANCH 1 11 ATOM 11 C LIG 1 4.025 -2.219 -0.082 0.00 0.00 +0.100 C ATOM 12 N LIG 1 4.922 -2.697 -0.642 0.00 0.00 -0.191 NA ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 198 REMARK Name = DCSD000202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.246 1.671 0.722 0.00 0.00 +0.258 C ATOM 2 O LIG 1 -5.468 1.782 0.661 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 -3.558 0.879 1.630 0.00 0.00 -0.196 N ATOM 4 H LIG 1 -2.543 0.866 1.587 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -3.300 2.399 -0.199 0.00 0.00 +0.161 C BRANCH 5 6 ATOM 6 N LIG 1 -3.949 2.617 -1.500 0.00 0.00 -0.257 NA BRANCH 6 7 ATOM 7 C LIG 1 -3.885 1.401 -2.305 0.00 0.00 +0.100 C BRANCH 7 11 ATOM 8 C LIG 1 -6.917 1.322 -5.340 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -7.149 1.993 -4.140 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -6.163 2.019 -3.153 0.00 0.00 -0.003 A ATOM 11 C LIG 1 -4.946 1.373 -3.367 0.00 0.00 -0.006 A ATOM 12 C LIG 1 -4.714 0.702 -4.568 0.00 0.00 -0.003 A ATOM 13 C LIG 1 -5.700 0.676 -5.554 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.317 3.733 -2.198 0.00 0.00 +0.100 C BRANCH 14 15 ATOM 15 C LIG 1 -3.767 5.060 -1.659 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -5.045 5.194 -1.117 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -5.465 6.427 -0.617 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -4.605 7.525 -0.658 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.327 7.391 -1.200 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -2.908 6.158 -1.700 0.00 0.00 -0.003 A ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 21 ATOM 21 C LIG 1 -4.214 0.073 2.634 0.00 0.00 +0.184 C BRANCH 21 22 ATOM 22 C LIG 1 -4.500 -1.308 2.077 0.00 0.00 +0.195 C ATOM 23 O LIG 1 -3.793 -1.827 1.216 0.00 0.00 -0.289 OA BRANCH 22 24 ATOM 24 C LIG 1 -5.681 -2.057 2.597 0.00 0.00 +0.037 A ATOM 25 C LIG 1 -6.114 -1.857 3.908 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -7.217 -2.559 4.393 0.00 0.00 +0.096 A ATOM 27 C LIG 1 -7.887 -3.462 3.568 0.00 0.00 +0.200 A ATOM 28 C LIG 1 -7.455 -3.663 2.257 0.00 0.00 +0.042 A ATOM 29 C LIG 1 -6.352 -2.960 1.772 0.00 0.00 +0.006 A BRANCH 26 30 ATOM 30 C LIG 1 -7.652 -2.336 5.765 0.00 0.00 +0.287 C ATOM 31 O LIG 1 -7.192 -3.005 6.706 0.00 0.00 -0.267 OA ATOM 32 N LIG 1 -8.590 -1.334 5.990 0.00 0.00 -0.084 N ATOM 33 H LIG 1 -8.932 -1.130 6.924 0.00 0.00 +0.000 HD ATOM 34 H LIG 1 -8.938 -0.794 5.205 0.00 0.00 +0.000 HD ENDBRANCH 26 30 BRANCH 27 35 ATOM 35 O LIG 1 -8.968 -4.157 4.022 0.00 0.00 -0.286 OA ATOM 36 H LIG 1 -9.312 -4.735 3.324 0.00 0.00 +0.000 HD ENDBRANCH 27 35 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 11 ENDMDL MODEL 199 REMARK Name = DCSD000203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.268 0.127 1.749 0.00 0.00 +0.024 C ATOM 2 C LIG 1 0.549 -0.022 0.707 0.00 0.00 +0.101 C ATOM 3 N LIG 1 1.901 -0.180 0.618 0.00 0.00 -0.219 NA ATOM 4 C LIG 1 2.105 -0.275 -0.669 0.00 0.00 +0.200 C ATOM 5 N LIG 1 0.990 -0.194 -1.495 0.00 0.00 -0.219 NA ATOM 6 C LIG 1 0.012 -0.036 -0.651 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -1.447 0.113 -0.954 0.00 0.00 +0.058 C ATOM 8 C LIG 1 -2.241 0.270 0.318 0.00 0.00 +0.146 C ATOM 9 C LIG 1 -1.692 0.276 1.546 0.00 0.00 +0.039 C ENDROOT BRANCH 4 10 ATOM 10 S LIG 1 3.697 -0.492 -1.337 0.00 0.00 -0.009 S ATOM 11 H LIG 1 4.364 -0.503 -0.176 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 8 12 ATOM 12 O LIG 1 -3.606 0.413 0.167 0.00 0.00 -0.424 OA BRANCH 12 13 ATOM 13 C LIG 1 -3.908 1.555 -0.603 0.00 0.00 +0.509 C ATOM 14 F LIG 1 -5.201 1.869 -0.339 0.00 0.00 -0.155 F ATOM 15 F LIG 1 -3.841 1.242 -1.920 0.00 0.00 -0.155 F ENDBRANCH 12 13 ENDBRANCH 8 12 TORSDOF 3 ENDMDL MODEL 200 REMARK Name = DCSD000204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.479 -1.768 2.148 0.00 0.00 +0.267 C ATOM 2 O LIG 1 0.944 -2.467 1.259 0.00 0.00 -0.271 OA ATOM 3 N LIG 1 -0.073 -2.207 3.328 0.00 0.00 -0.125 N ATOM 4 H LIG 1 -0.155 -3.182 3.591 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.500 -1.155 4.105 0.00 0.00 +0.346 C ATOM 6 O LIG 1 -1.030 -1.225 5.206 0.00 0.00 -0.249 OA ATOM 7 N LIG 1 -0.212 0.013 3.398 0.00 0.00 -0.181 N ATOM 8 H LIG 1 -0.424 0.943 3.744 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.420 -0.239 2.119 0.00 0.00 +0.150 C ATOM 10 C LIG 1 1.824 0.350 2.073 0.00 0.00 +0.031 C ATOM 11 C LIG 1 -0.452 0.242 0.968 0.00 0.00 +0.031 C ENDROOT TORSDOF 0 ENDMDL MODEL 201 REMARK Name = DCSD000205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.647 -0.672 4.089 0.00 0.00 +0.308 C ATOM 2 C LIG 1 -1.439 0.156 4.082 0.00 0.00 +0.384 C ATOM 3 O LIG 1 -0.837 0.033 2.859 0.00 0.00 -0.436 OA ATOM 4 C LIG 1 -1.607 -0.844 2.015 0.00 0.00 +0.263 C ATOM 5 O LIG 1 -1.037 0.834 5.011 0.00 0.00 -0.241 OA ATOM 6 C LIG 1 -2.729 -1.243 2.888 0.00 0.00 +0.261 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.032 -0.079 0.780 0.00 0.00 +0.195 C ATOM 8 O LIG 1 -2.530 -0.973 -0.219 0.00 0.00 -0.330 OA ATOM 9 C LIG 1 -2.288 -0.298 -1.464 0.00 0.00 +0.188 C ATOM 10 O LIG 1 -1.410 0.819 -1.246 0.00 0.00 -0.332 OA ATOM 11 C LIG 1 -1.629 -1.276 -2.428 0.00 0.00 +0.061 C ATOM 12 C LIG 1 -3.608 0.223 -2.020 0.00 0.00 +0.061 C ATOM 13 C LIG 1 -0.898 0.623 0.073 0.00 0.00 +0.178 C ENDBRANCH 4 7 BRANCH 1 14 ATOM 14 O LIG 1 -3.485 -0.808 5.148 0.00 0.00 -0.276 OA ATOM 15 H LIG 1 -3.184 -0.275 5.902 0.00 0.00 +0.000 HD ENDBRANCH 1 14 BRANCH 6 16 ATOM 16 O LIG 1 -3.691 -2.117 2.477 0.00 0.00 -0.284 OA ATOM 17 H LIG 1 -4.331 -2.282 3.184 0.00 0.00 +0.000 HD ENDBRANCH 6 16 TORSDOF 3 ENDMDL MODEL 202 REMARK Name = DCSD000206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.405 0.366 -1.293 0.00 0.00 +0.016 C ATOM 2 C LIG 1 -0.720 0.666 -0.649 0.00 0.00 +0.100 C ATOM 3 N LIG 1 -1.815 1.399 -1.006 0.00 0.00 -0.223 NA ATOM 4 C LIG 1 -2.575 1.327 0.050 0.00 0.00 +0.199 C ATOM 5 N LIG 1 -2.095 0.594 1.127 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 -0.938 0.176 0.701 0.00 0.00 +0.100 C ATOM 7 C LIG 1 0.053 -0.673 1.423 0.00 0.00 +0.016 C ATOM 8 C LIG 1 1.290 -0.944 0.581 0.00 0.00 -0.024 C ATOM 9 C LIG 1 2.294 -1.818 1.289 0.00 0.00 +0.031 C ATOM 10 C LIG 1 1.447 -0.450 -0.673 0.00 0.00 -0.024 C ATOM 11 C LIG 1 2.656 -0.644 -1.548 0.00 0.00 +0.031 C ENDROOT TORSDOF 0 ENDMDL MODEL 203 REMARK Name = DCSD000207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.352 0.457 -0.922 0.00 0.00 +0.002 C ATOM 2 C LIG 1 2.201 -0.549 -1.163 0.00 0.00 +0.025 C ATOM 3 C LIG 1 1.938 -1.468 0.190 0.00 0.00 +0.011 C ATOM 4 C LIG 1 0.667 -1.172 1.070 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.729 -0.840 0.292 0.00 0.00 +0.009 C ATOM 6 C LIG 1 -1.870 -0.102 1.147 0.00 0.00 -0.007 C ATOM 7 C LIG 1 -1.332 1.232 2.057 0.00 0.00 +0.015 C ATOM 8 C LIG 1 -1.689 2.470 1.311 0.00 0.00 +0.029 C ATOM 9 C LIG 1 -2.589 2.875 0.273 0.00 0.00 +0.152 C ATOM 10 O LIG 1 -2.296 3.820 -0.489 0.00 0.00 -0.223 OA ATOM 11 C LIG 1 -3.232 1.706 -0.227 0.00 0.00 +0.033 C ATOM 12 C LIG 1 0.085 1.010 2.292 0.00 0.00 -0.004 C ATOM 13 C LIG 1 -2.909 0.446 0.213 0.00 0.00 +0.002 C ATOM 14 C LIG 1 -2.509 -1.136 2.137 0.00 0.00 -0.001 C ATOM 15 C LIG 1 -0.304 -0.060 -0.879 0.00 0.00 -0.004 C ATOM 16 C LIG 1 0.906 0.002 1.915 0.00 0.00 -0.005 C ATOM 17 C LIG 1 1.898 -2.815 -0.415 0.00 0.00 -0.002 C ATOM 18 C LIG 1 2.287 -2.924 -1.710 0.00 0.00 +0.033 C ATOM 19 C LIG 1 2.573 -1.627 -2.199 0.00 0.00 +0.152 C ATOM 20 O LIG 1 2.642 -1.389 -3.426 0.00 0.00 -0.223 OA ATOM 21 C LIG 1 0.909 0.066 -1.467 0.00 0.00 +0.002 C ENDROOT TORSDOF 0 ENDMDL MODEL 204 REMARK Name = DCSD000208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.081 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.089 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.081 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 1.756 -1.100 4.085 0.00 0.00 -0.128 N ATOM 11 H LIG 1 2.527 -1.487 4.591 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.002 -0.644 4.557 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 6 13 ATOM 13 C LIG 1 -0.286 0.164 -0.200 0.00 0.00 +0.388 C ATOM 14 O LIG 1 -0.222 0.170 -1.486 0.00 0.00 -0.241 OA ATOM 15 O LIG 1 -1.271 0.686 0.446 0.00 0.00 -0.241 OA ENDBRANCH 6 13 TORSDOF 3 ENDMDL MODEL 205 REMARK Name = DCSD000209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 5.310 -2.789 4.344 0.00 0.00 +0.076 S ATOM 2 O LIG 1 6.246 -2.594 5.445 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 4.778 -4.128 4.115 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 6.099 -2.268 2.871 0.00 0.00 +0.123 A ATOM 5 C LIG 1 5.454 -2.353 1.637 0.00 0.00 -0.003 A ATOM 6 C LIG 1 4.064 -2.890 1.522 0.00 0.00 +0.032 C ATOM 7 C LIG 1 6.106 -1.933 0.478 0.00 0.00 -0.002 A ATOM 8 C LIG 1 7.404 -1.427 0.553 0.00 0.00 +0.018 A ATOM 9 C LIG 1 8.049 -1.341 1.787 0.00 0.00 +0.090 A ATOM 10 C LIG 1 7.396 -1.762 2.946 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 N LIG 1 9.361 -0.831 1.863 0.00 0.00 -0.128 N ATOM 12 H LIG 1 9.830 -0.819 2.746 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 9.836 -0.578 1.019 0.00 0.00 +0.000 HD ENDBRANCH 9 11 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 N LIG 1 3.980 -1.684 4.516 0.00 0.00 -0.191 N BRANCH 14 18 ATOM 15 C LIG 1 5.015 2.414 4.843 0.00 0.00 +0.000 A ATOM 16 C LIG 1 4.651 1.883 3.605 0.00 0.00 +0.001 A ATOM 17 C LIG 1 4.310 0.535 3.498 0.00 0.00 +0.016 A ATOM 18 C LIG 1 4.334 -0.283 4.628 0.00 0.00 +0.069 A ATOM 19 C LIG 1 4.699 0.248 5.865 0.00 0.00 +0.016 A ATOM 20 C LIG 1 5.039 1.597 5.972 0.00 0.00 +0.001 A ENDBRANCH 14 18 BRANCH 14 21 ATOM 21 C LIG 1 2.822 -2.136 5.332 0.00 0.00 +0.116 C ATOM 22 C LIG 1 1.589 -1.373 4.984 0.00 0.00 +0.025 C ENDBRANCH 14 21 ENDBRANCH 1 14 TORSDOF 5 ENDMDL MODEL 206 REMARK Name = DCSD000210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.186 1.093 0.110 0.00 0.00 +0.004 C ATOM 2 C LIG 1 1.637 1.248 0.240 0.00 0.00 +0.012 C ATOM 3 C LIG 1 0.972 -0.168 0.541 0.00 0.00 +0.012 C ATOM 4 C LIG 1 0.905 -1.206 -0.731 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.137 -2.383 -0.656 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -1.631 -2.067 -0.039 0.00 0.00 +0.048 C ATOM 7 C LIG 1 -1.871 -3.238 0.942 0.00 0.00 +0.149 C ATOM 8 O LIG 1 -2.887 -3.532 1.547 0.00 0.00 -0.296 OA ATOM 9 C LIG 1 -0.633 -3.952 1.087 0.00 0.00 +0.064 C ATOM 10 C LIG 1 -1.504 -0.829 0.722 0.00 0.00 +0.006 C ATOM 11 C LIG 1 -2.706 -2.025 -1.147 0.00 0.00 +0.007 C ATOM 12 C LIG 1 0.307 -3.453 0.252 0.00 0.00 +0.004 C ATOM 13 C LIG 1 0.626 -0.359 -1.904 0.00 0.00 -0.000 C ATOM 14 C LIG 1 0.692 0.980 -2.109 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -0.425 -0.051 0.977 0.00 0.00 -0.004 C ATOM 16 C LIG 1 1.105 1.924 -1.143 0.00 0.00 -0.042 C ATOM 17 C LIG 1 0.532 3.101 -1.065 0.00 0.00 +0.029 C ATOM 18 C LIG 1 0.212 4.047 -0.008 0.00 0.00 +0.172 C ATOM 19 O LIG 1 -0.345 5.121 -0.153 0.00 0.00 -0.291 OA ATOM 20 C LIG 1 0.673 3.489 1.245 0.00 0.00 +0.069 C ATOM 21 C LIG 1 1.291 2.260 1.294 0.00 0.00 +0.011 C ENDROOT TORSDOF 0 ENDMDL MODEL 207 REMARK Name = DCSD000211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.802 -0.725 0.925 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -2.768 -0.431 1.894 0.00 0.00 +0.081 A ATOM 3 N LIG 1 -3.882 -1.142 2.282 0.00 0.00 -0.244 N ATOM 4 H LIG 1 -4.166 -2.030 1.891 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -4.547 -0.472 3.274 0.00 0.00 +0.099 A ATOM 6 C LIG 1 -3.859 0.690 3.536 0.00 0.00 +0.022 A ATOM 7 C LIG 1 -2.730 0.729 2.669 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -1.677 1.644 2.470 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -0.704 1.364 1.504 0.00 0.00 +0.035 A ATOM 10 BR LIG 1 0.714 2.586 1.229 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 -0.767 0.198 0.745 0.00 0.00 +0.008 A ENDROOT TORSDOF 0 ENDMDL MODEL 208 REMARK Name = DCSD000212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 -0.167 0.308 -0.718 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.138 A ATOM 7 CL LIG 1 0.973 -2.248 4.953 0.00 0.00 -0.061 Cl ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.031 A ENDROOT TORSDOF 0 ENDMDL MODEL 209 REMARK Name = DCSD000213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.573 -0.528 -2.105 0.00 0.00 +0.045 A ATOM 2 C LIG 1 0.510 -1.752 -2.729 0.00 0.00 +0.188 A ATOM 3 O LIG 1 0.025 -2.696 -1.880 0.00 0.00 -0.444 OA ATOM 4 C LIG 1 -0.223 -2.068 -0.701 0.00 0.00 +0.179 A ATOM 5 BR LIG 1 -0.917 -2.928 0.839 0.00 0.00 -0.008 Br ATOM 6 C LIG 1 0.097 -0.733 -0.788 0.00 0.00 +0.048 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.854 -2.156 -4.049 0.00 0.00 +0.271 C ATOM 8 O LIG 1 1.310 -1.387 -4.926 0.00 0.00 -0.280 OA ENDBRANCH 2 7 TORSDOF 1 ENDMDL MODEL 210 REMARK Name = DCSD000214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.038 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.145 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.114 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.568 0.222 2.785 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.015 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 3.964 -2.276 2.779 0.00 0.00 +0.391 C ATOM 9 O LIG 1 4.953 -2.802 2.146 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 3.885 -2.273 4.064 0.00 0.00 -0.240 OA ENDBRANCH 3 8 BRANCH 2 11 ATOM 11 O LIG 1 3.965 -2.188 -0.068 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 3.925 -2.119 -1.492 0.00 0.00 +0.253 C ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 211 REMARK Name = DCSD000215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.726 -0.775 0.233 0.00 0.00 +0.068 A ATOM 2 C LIG 1 1.093 -1.004 1.562 0.00 0.00 +0.010 A ATOM 3 C LIG 1 2.018 -1.998 1.823 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.579 -2.449 3.109 0.00 0.00 +0.236 C ATOM 5 O LIG 1 3.484 -3.508 2.705 0.00 0.00 -0.440 OA ATOM 6 C LIG 1 3.495 -3.703 1.349 0.00 0.00 +0.341 C ATOM 7 O LIG 1 4.153 -4.517 0.733 0.00 0.00 -0.245 OA ATOM 8 C LIG 1 2.560 -2.738 0.792 0.00 0.00 +0.075 A ATOM 9 C LIG 1 2.218 -2.536 -0.532 0.00 0.00 +0.007 A ATOM 10 C LIG 1 1.285 -1.536 -0.808 0.00 0.00 +0.011 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -0.229 0.245 -0.073 0.00 0.00 +0.100 C ATOM 12 N LIG 1 -1.004 1.072 -0.321 0.00 0.00 -0.191 NA ENDBRANCH 1 11 TORSDOF 1 ENDMDL MODEL 212 REMARK Name = DCSD000216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 -0.002 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.094 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.248 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.062 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.015 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.084 0.155 -0.363 0.00 0.00 +0.028 C ATOM 8 C LIG 1 -0.892 1.449 -0.269 0.00 0.00 +0.005 C ENDBRANCH 2 7 BRANCH 5 9 ATOM 9 C LIG 1 0.981 -2.130 4.757 0.00 0.00 +0.081 C BRANCH 9 10 ATOM 10 C LIG 1 0.400 -1.313 5.913 0.00 0.00 +0.188 C BRANCH 10 11 ATOM 11 O LIG 1 -1.013 -1.226 5.773 0.00 0.00 -0.220 OA ATOM 12 H LIG 1 -1.336 -0.702 6.524 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 4 ENDMDL MODEL 213 REMARK Name = DCSD000217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.181 0.992 -0.233 0.00 0.00 +0.138 C ATOM 2 N LIG 1 -1.681 -0.157 0.079 0.00 0.00 -0.187 NA ATOM 3 C LIG 1 -0.854 -1.196 0.442 0.00 0.00 +0.372 C ATOM 4 O LIG 1 -1.304 -2.299 0.757 0.00 0.00 -0.242 OA ATOM 5 N LIG 1 0.526 -0.986 0.446 0.00 0.00 -0.150 N ATOM 6 H LIG 1 1.106 -1.780 0.702 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 1.184 0.183 0.111 0.00 0.00 +0.312 C ATOM 8 O LIG 1 2.408 0.292 0.075 0.00 0.00 -0.263 OA ATOM 9 C LIG 1 0.275 1.322 -0.235 0.00 0.00 +0.217 C ATOM 10 F LIG 1 0.510 2.374 0.600 0.00 0.00 -0.197 F ENDROOT TORSDOF 0 ENDMDL MODEL 214 REMARK Name = DCSD000218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.750 1.214 0.710 0.00 0.00 +0.044 A ATOM 2 C LIG 1 1.342 1.381 -0.678 0.00 0.00 +0.196 A ATOM 3 C LIG 1 0.306 0.698 -1.192 0.00 0.00 +0.043 A ATOM 4 C LIG 1 -0.401 -0.211 -0.346 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -0.025 -0.413 1.063 0.00 0.00 +0.081 A ATOM 6 N LIG 1 -0.725 -1.260 1.756 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 -1.733 -1.750 0.783 0.00 0.00 +0.095 C ATOM 8 C LIG 1 -1.440 -1.031 -0.498 0.00 0.00 +0.001 C ATOM 9 C LIG 1 1.128 0.377 1.556 0.00 0.00 +0.022 A ENDROOT BRANCH 2 10 ATOM 10 O LIG 1 2.092 2.280 -1.399 0.00 0.00 -0.287 OA ATOM 11 H LIG 1 1.763 2.336 -2.303 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 8 12 ATOM 12 C LIG 1 -2.264 -1.276 -1.710 0.00 0.00 +0.059 C BRANCH 12 13 ATOM 13 CA LIG 1 -2.187 -2.725 -2.213 0.00 0.00 +0.199 C BRANCH 13 14 ATOM 14 N LIG 1 -3.069 -2.927 -3.342 0.00 0.00 -0.120 NA ATOM 15 H1 LIG 1 -2.892 -3.696 -3.961 0.00 0.00 +0.000 HD ATOM 16 H2 LIG 1 -3.941 -2.432 -3.367 0.00 0.00 +0.000 HD ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 -0.759 -3.174 -2.576 0.00 0.00 +0.382 C ATOM 18 OXT LIG 1 -0.339 -4.166 -1.912 0.00 0.00 -0.244 OA ATOM 19 O LIG 1 -0.177 -2.518 -3.484 0.00 0.00 -0.244 OA ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 8 12 TORSDOF 5 ENDMDL MODEL 215 REMARK Name = DCSD000219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.190 -2.263 -0.271 0.00 0.00 +0.038 A ATOM 2 C LIG 1 1.491 -1.628 -0.148 0.00 0.00 +0.140 A ATOM 3 C LIG 1 1.658 -0.307 0.019 0.00 0.00 +0.058 A ATOM 4 C LIG 1 0.444 0.508 0.077 0.00 0.00 +0.104 A ATOM 5 N LIG 1 0.282 1.778 0.227 0.00 0.00 -0.219 NA ATOM 6 C LIG 1 -1.102 1.946 0.201 0.00 0.00 +0.200 C ATOM 7 S LIG 1 -1.851 3.449 0.360 0.00 0.00 -0.009 S ATOM 8 N LIG 1 -1.807 0.756 0.031 0.00 0.00 -0.219 NA ATOM 9 C LIG 1 -0.887 -0.142 -0.048 0.00 0.00 +0.101 A ATOM 10 C LIG 1 -0.970 -1.592 -0.228 0.00 0.00 +0.024 A ENDROOT BRANCH 2 11 ATOM 11 O LIG 1 2.552 -2.505 -0.219 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 3.797 -1.860 -0.097 0.00 0.00 +0.253 C ENDBRANCH 2 11 TORSDOF 1 ENDMDL MODEL 216 REMARK Name = DCSD000220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.235 -0.934 0.437 0.00 0.00 +0.022 C ATOM 2 C LIG 1 0.088 -1.012 0.250 0.00 0.00 +0.082 C ATOM 3 N LIG 1 0.906 -2.101 0.406 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 2.085 -1.647 0.104 0.00 0.00 +0.099 C ATOM 5 C LIG 1 2.163 -0.234 -0.277 0.00 0.00 +0.022 C ATOM 6 C LIG 1 0.882 0.121 -0.171 0.00 0.00 +0.022 C ATOM 7 C LIG 1 0.234 1.449 -0.416 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -1.262 1.425 -0.174 0.00 0.00 +0.139 C ATOM 9 C LIG 1 -1.924 0.321 0.218 0.00 0.00 +0.038 C ENDROOT BRANCH 8 10 ATOM 10 O LIG 1 -1.936 2.612 -0.377 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 -2.004 3.401 0.785 0.00 0.00 +0.253 C ENDBRANCH 8 10 TORSDOF 1 ENDMDL MODEL 217 REMARK Name = DCSD000221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.283 -1.878 1.016 0.00 0.00 +0.022 A ATOM 2 C LIG 1 0.990 -3.068 0.997 0.00 0.00 +0.082 A ATOM 3 N LIG 1 0.875 -4.134 1.908 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 1.717 -5.037 1.501 0.00 0.00 +0.102 C ATOM 5 C LIG 1 2.513 -4.678 0.255 0.00 0.00 +0.063 C ATOM 6 C LIG 1 1.937 -3.324 -0.001 0.00 0.00 +0.025 A ATOM 7 C LIG 1 2.199 -2.410 -1.004 0.00 0.00 +0.038 A ATOM 8 C LIG 1 1.490 -1.207 -0.992 0.00 0.00 +0.139 A ATOM 9 C LIG 1 0.541 -0.943 0.010 0.00 0.00 +0.038 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.291 -5.622 -0.875 0.00 0.00 +0.236 C ATOM 11 O LIG 1 1.581 -6.619 -0.793 0.00 0.00 -0.283 OA ENDBRANCH 5 10 BRANCH 8 12 ATOM 12 O LIG 1 1.719 -0.278 -1.962 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 2.694 -0.602 -2.952 0.00 0.00 +0.253 C ENDBRANCH 8 12 TORSDOF 2 ENDMDL MODEL 218 REMARK Name = DCSD000222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.294 -0.507 0.728 0.00 0.00 +0.104 C ATOM 2 N LIG 1 1.594 0.564 0.071 0.00 0.00 -0.189 NA ATOM 3 C LIG 1 0.613 1.269 -0.589 0.00 0.00 +0.371 C ATOM 4 O LIG 1 0.878 2.266 -1.263 0.00 0.00 -0.242 OA ATOM 5 N LIG 1 -0.711 0.843 -0.478 0.00 0.00 -0.152 N ATOM 6 H LIG 1 -1.413 1.409 -0.946 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -1.168 -0.270 0.204 0.00 0.00 +0.281 C ATOM 8 O LIG 1 -2.356 -0.577 0.281 0.00 0.00 -0.265 OA ATOM 9 C LIG 1 -0.080 -1.098 0.834 0.00 0.00 +0.055 C ATOM 10 C LIG 1 -0.398 -1.336 2.306 0.00 0.00 +0.038 C ENDROOT TORSDOF 0 ENDMDL MODEL 219 REMARK Name = DCSD000223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.014 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.086 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.082 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.290 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.082 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.086 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.237 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.073 -2.205 -1.390 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 5.002 -2.779 0.586 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 1.755 -1.099 4.095 0.00 0.00 +0.081 N ATOM 11 O LIG 1 2.697 -1.639 4.725 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 0.776 -0.578 4.680 0.00 0.00 -0.576 OA ENDBRANCH 4 10 BRANCH 6 13 ATOM 13 C LIG 1 -0.287 0.163 -0.200 0.00 0.00 +0.388 C ATOM 14 O LIG 1 -0.223 0.168 -1.486 0.00 0.00 -0.240 OA ATOM 15 O LIG 1 -1.271 0.685 0.445 0.00 0.00 -0.240 OA ENDBRANCH 6 13 TORSDOF 3 ENDMDL MODEL 220 REMARK Name = DCSD000224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.009 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.036 -2.225 -0.088 0.00 0.00 +0.145 A ATOM 8 O LIG 1 4.991 -2.778 0.705 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 5.943 -3.280 -0.125 0.00 0.00 +0.187 A ATOM 10 C LIG 1 5.606 -3.053 -1.439 0.00 0.00 +0.044 A ATOM 11 C LIG 1 4.368 -2.368 -1.415 0.00 0.00 +0.041 A BRANCH 9 12 ATOM 12 C LIG 1 7.069 -3.921 0.464 0.00 0.00 +0.271 C ATOM 13 O LIG 1 7.240 -4.053 1.696 0.00 0.00 -0.280 OA ENDBRANCH 9 12 ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 -0.334 0.099 2.640 0.00 0.00 +0.081 N ATOM 15 O LIG 1 -0.353 0.070 3.895 0.00 0.00 +0.042 OA ATOM 16 O LIG 1 -1.256 0.629 1.973 0.00 0.00 -0.576 OA ENDBRANCH 5 14 TORSDOF 3 ENDMDL MODEL 221 REMARK Name = DCSD000225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.044 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.202 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.120 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.031 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.137 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.024 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.586 0.234 2.797 0.00 0.00 +0.141 S ATOM 8 O LIG 1 -1.020 1.322 1.908 0.00 0.00 -0.140 OA ATOM 9 O LIG 1 -0.051 0.705 4.086 0.00 0.00 -0.140 OA ATOM 10 O LIG 1 -1.547 -0.872 2.927 0.00 0.00 -0.043 OA ENDBRANCH 5 7 BRANCH 3 11 ATOM 11 C LIG 1 3.964 -2.276 2.779 0.00 0.00 +0.391 C ATOM 12 O LIG 1 4.965 -1.550 3.136 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 3.873 -3.526 3.073 0.00 0.00 -0.240 OA ENDBRANCH 3 11 BRANCH 2 14 ATOM 14 O LIG 1 3.966 -2.186 -0.068 0.00 0.00 -0.286 OA ATOM 15 H LIG 1 4.608 -2.559 0.556 0.00 0.00 +0.000 HD ENDBRANCH 2 14 TORSDOF 3 ENDMDL MODEL 222 REMARK Name = DCSD000226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.900 1.688 -1.087 0.00 0.00 +0.007 C ATOM 2 C LIG 1 2.154 0.359 -1.334 0.00 0.00 +0.048 C ATOM 3 C LIG 1 2.357 -0.692 -0.081 0.00 0.00 +0.016 C ATOM 4 C LIG 1 1.142 -0.941 0.889 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.344 -1.068 0.223 0.00 0.00 +0.009 C ATOM 6 C LIG 1 -1.593 -0.856 1.210 0.00 0.00 -0.006 C ATOM 7 C LIG 1 -1.482 0.504 2.221 0.00 0.00 +0.020 C ATOM 8 C LIG 1 -2.308 1.587 1.627 0.00 0.00 +0.060 C ATOM 9 C LIG 1 -3.390 1.727 0.673 0.00 0.00 +0.150 C ATOM 10 O LIG 1 -3.987 2.755 0.410 0.00 0.00 -0.296 OA ATOM 11 C LIG 1 -3.627 0.430 0.094 0.00 0.00 +0.065 C ATOM 12 C LIG 1 -0.063 0.784 2.362 0.00 0.00 -0.004 C ATOM 13 C LIG 1 -2.835 -0.650 0.394 0.00 0.00 +0.007 C ATOM 14 C LIG 1 -1.738 -2.125 2.119 0.00 0.00 -0.001 C ATOM 15 C LIG 1 -0.322 -0.096 -0.880 0.00 0.00 -0.004 C ATOM 16 C LIG 1 1.025 0.169 1.840 0.00 0.00 -0.005 C ATOM 17 C LIG 1 2.734 -1.912 -0.813 0.00 0.00 +0.004 C ATOM 18 C LIG 1 2.984 -1.759 -2.134 0.00 0.00 +0.064 C ATOM 19 C LIG 1 2.739 -0.406 -2.544 0.00 0.00 +0.149 C ATOM 20 O LIG 1 2.941 -0.004 -3.676 0.00 0.00 -0.296 OA ATOM 21 C LIG 1 0.713 0.503 -1.514 0.00 0.00 +0.006 C ENDROOT TORSDOF 0 ENDMDL MODEL 223 REMARK Name = DCSD000227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.473 -0.524 -2.291 0.00 0.00 +0.004 C ATOM 2 C LIG 1 1.377 0.118 -1.352 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -0.043 -0.502 -1.744 0.00 0.00 +0.012 C ATOM 4 C LIG 1 -1.386 0.285 -1.282 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -2.027 -0.067 0.112 0.00 0.00 +0.011 C ATOM 6 C LIG 1 -2.114 -1.670 0.521 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -1.694 -1.636 2.002 0.00 0.00 +0.152 C ATOM 8 O LIG 1 -1.403 -2.671 2.644 0.00 0.00 -0.223 OA ATOM 9 C LIG 1 -1.158 -0.374 2.351 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -1.111 -2.333 -0.312 0.00 0.00 +0.002 C ATOM 11 C LIG 1 -3.557 -2.198 0.331 0.00 0.00 +0.002 C ATOM 12 C LIG 1 -1.305 0.457 1.288 0.00 0.00 -0.002 C ATOM 13 C LIG 1 -1.058 1.699 -1.411 0.00 0.00 -0.005 C ATOM 14 C LIG 1 0.141 2.312 -1.552 0.00 0.00 -0.004 C ATOM 15 C LIG 1 -0.236 -1.862 -1.234 0.00 0.00 -0.004 C ATOM 16 C LIG 1 1.514 1.824 -1.556 0.00 0.00 +0.019 C ATOM 17 C LIG 1 2.278 2.346 -0.383 0.00 0.00 +0.034 C ATOM 18 C LIG 1 2.674 1.852 0.904 0.00 0.00 +0.173 C ATOM 19 O LIG 1 2.624 2.589 1.911 0.00 0.00 -0.218 OA ATOM 20 C LIG 1 2.263 0.488 0.971 0.00 0.00 +0.002 C ATOM 21 C LIG 1 1.747 -0.134 0.082 0.00 0.00 -0.029 C ENDROOT TORSDOF 0 ENDMDL MODEL 224 REMARK Name = DCSD000228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.434 -2.166 -1.281 0.00 0.00 -0.000 C ATOM 2 C LIG 1 1.859 -0.718 -1.117 0.00 0.00 -0.003 C ATOM 3 C LIG 1 0.324 -0.815 -0.657 0.00 0.00 +0.009 C ATOM 4 C LIG 1 0.051 -1.231 0.897 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.369 -0.912 1.497 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -2.073 0.528 1.116 0.00 0.00 +0.048 C ATOM 7 C LIG 1 -3.518 0.133 0.732 0.00 0.00 +0.149 C ATOM 8 O LIG 1 -4.471 0.855 0.500 0.00 0.00 -0.296 OA ATOM 9 C LIG 1 -3.573 -1.299 0.636 0.00 0.00 +0.064 C ATOM 10 C LIG 1 -1.382 1.016 -0.073 0.00 0.00 +0.006 C ATOM 11 C LIG 1 -2.050 1.505 2.311 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -2.394 -1.849 1.010 0.00 0.00 +0.004 C ATOM 13 C LIG 1 1.086 -0.521 1.656 0.00 0.00 -0.005 C ATOM 14 C LIG 1 2.236 0.073 1.260 0.00 0.00 -0.004 C ATOM 15 C LIG 1 -0.398 0.456 -0.815 0.00 0.00 -0.004 C ATOM 16 C LIG 1 2.886 0.136 -0.037 0.00 0.00 +0.017 C ATOM 17 C LIG 1 3.104 1.491 -0.613 0.00 0.00 +0.022 C ATOM 18 C LIG 1 2.908 1.981 -1.881 0.00 0.00 -0.031 C ATOM 19 C LIG 1 2.398 1.299 -2.725 0.00 0.00 -0.031 C ATOM 20 C LIG 1 1.942 0.040 -2.417 0.00 0.00 +0.025 C ENDROOT TORSDOF 0 ENDMDL MODEL 225 REMARK Name = DCSD000229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.716 1.115 -0.438 0.00 0.00 +0.202 C ATOM 2 N LIG 1 -1.118 0.480 -1.514 0.00 0.00 -0.204 NA ATOM 3 C LIG 1 -0.235 -0.454 -1.280 0.00 0.00 +0.192 C ATOM 4 C LIG 1 0.054 -0.813 0.150 0.00 0.00 +0.153 C ATOM 5 N LIG 1 1.475 -1.080 0.418 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 1.776 -0.250 1.376 0.00 0.00 +0.201 C ATOM 7 N LIG 1 0.821 0.662 1.764 0.00 0.00 -0.203 NA ATOM 8 C LIG 1 -0.168 0.385 0.989 0.00 0.00 +0.186 C ATOM 9 N LIG 1 -1.298 1.112 0.797 0.00 0.00 -0.203 NA ENDROOT BRANCH 3 10 ATOM 10 N LIG 1 0.409 -1.157 -2.263 0.00 0.00 -0.105 N ATOM 11 H LIG 1 0.222 -0.922 -3.211 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.041 -1.875 -1.993 0.00 0.00 +0.000 HD ENDBRANCH 3 10 TORSDOF 1 ENDMDL MODEL 226 REMARK Name = DCSD000230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.608 1.262 2.267 0.00 0.00 -0.214 N ATOM 2 H LIG 1 -1.581 1.085 2.337 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.169 1.847 1.115 0.00 0.00 +0.170 C ATOM 4 N LIG 1 1.060 2.154 0.821 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 1.317 2.770 -0.390 0.00 0.00 +0.202 C ATOM 6 N LIG 1 0.547 2.815 -1.432 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -0.710 2.087 -1.330 0.00 0.00 +0.186 C ATOM 8 N LIG 1 -1.857 2.722 -2.009 0.00 0.00 -0.203 NA ATOM 9 C LIG 1 -2.724 2.924 -1.058 0.00 0.00 +0.201 C ATOM 10 N LIG 1 -2.353 2.613 0.230 0.00 0.00 -0.218 NA ATOM 11 C LIG 1 -1.159 2.169 0.071 0.00 0.00 +0.152 C ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 C LIG 1 0.315 0.929 3.317 0.00 0.00 +0.140 C BRANCH 12 16 ATOM 13 C LIG 1 -1.635 -1.004 6.615 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.121 -1.765 5.564 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.487 -1.136 4.493 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -0.367 0.253 4.471 0.00 0.00 -0.001 A ATOM 17 C LIG 1 -0.881 1.014 5.521 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -1.515 0.385 6.593 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 1 12 TORSDOF 3 ENDMDL MODEL 227 REMARK Name = DCSD000231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.060 1.312 -0.036 0.00 0.00 +0.148 C ATOM 2 CL LIG 1 0.129 3.022 -0.148 0.00 0.00 -0.061 Cl ATOM 3 N LIG 1 0.227 0.769 1.122 0.00 0.00 -0.179 NA ATOM 4 C LIG 1 0.179 -0.601 1.249 0.00 0.00 +0.372 C ATOM 5 O LIG 1 0.332 -1.153 2.341 0.00 0.00 -0.242 OA ATOM 6 N LIG 1 -0.051 -1.375 0.110 0.00 0.00 -0.152 N ATOM 7 H LIG 1 -0.079 -2.382 0.241 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.243 -0.911 -1.179 0.00 0.00 +0.285 C ATOM 9 O LIG 1 -0.442 -1.644 -2.146 0.00 0.00 -0.265 OA ATOM 10 C LIG 1 -0.191 0.580 -1.312 0.00 0.00 +0.093 C ENDROOT TORSDOF 0 ENDMDL MODEL 228 REMARK Name = DCSD000232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.594 2.286 -0.241 0.00 0.00 +0.201 C ATOM 2 N LIG 1 -1.398 1.214 0.132 0.00 0.00 -0.218 NA ATOM 3 C LIG 1 -0.625 0.184 0.026 0.00 0.00 +0.147 C ATOM 4 C LIG 1 -0.852 -1.249 0.258 0.00 0.00 +0.161 C ATOM 5 CL LIG 1 -1.304 -1.465 1.958 0.00 0.00 -0.060 Cl ATOM 6 N LIG 1 0.349 -2.029 -0.026 0.00 0.00 -0.211 NA ATOM 7 C LIG 1 1.438 -1.472 -0.431 0.00 0.00 +0.201 C ATOM 8 N LIG 1 1.669 -0.135 -0.656 0.00 0.00 -0.203 NA ATOM 9 C LIG 1 0.683 0.655 -0.437 0.00 0.00 +0.186 C ATOM 10 N LIG 1 0.634 2.011 -0.583 0.00 0.00 -0.203 NA ENDROOT TORSDOF 0 ENDMDL MODEL 229 REMARK Name = DCSD000233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.737 -1.335 -1.475 0.00 0.00 +0.007 A ATOM 2 C LIG 1 3.397 -1.254 -0.117 0.00 0.00 +0.054 A ATOM 3 C LIG 1 2.263 -1.490 0.684 0.00 0.00 +0.100 A ATOM 4 N LIG 1 2.493 -1.247 1.977 0.00 0.00 -0.081 NA ATOM 5 O LIG 1 3.818 -0.836 2.043 0.00 0.00 -0.354 OA ATOM 6 C LIG 1 4.356 -0.841 0.792 0.00 0.00 +0.179 A ATOM 7 C LIG 1 5.660 -0.491 0.453 0.00 0.00 +0.070 A ATOM 8 C LIG 1 5.984 -0.577 -0.905 0.00 0.00 +0.143 A ATOM 9 F LIG 1 7.223 -0.258 -1.305 0.00 0.00 -0.204 F ATOM 10 C LIG 1 5.043 -0.990 -1.853 0.00 0.00 +0.030 A ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.889 -1.968 0.241 0.00 0.00 +0.046 C ATOM 12 C LIG 1 0.518 -3.325 0.860 0.00 0.00 +0.025 C ATOM 13 C LIG 1 -0.886 -3.756 0.435 0.00 0.00 +0.089 C ATOM 14 N LIG 1 -1.883 -2.740 0.770 0.00 0.00 -0.218 NA ATOM 15 H LIG 1 -1.891 -2.605 1.781 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -1.584 -1.462 0.124 0.00 0.00 +0.089 C ATOM 17 C LIG 1 -0.209 -0.934 0.536 0.00 0.00 +0.025 C ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 230 REMARK Name = DCSD000234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.737 -1.335 -1.475 0.00 0.00 +0.007 A ATOM 2 C LIG 1 3.397 -1.254 -0.117 0.00 0.00 +0.054 A ATOM 3 C LIG 1 2.263 -1.490 0.684 0.00 0.00 +0.100 A ATOM 4 N LIG 1 2.493 -1.247 1.977 0.00 0.00 -0.081 NA ATOM 5 O LIG 1 3.818 -0.836 2.043 0.00 0.00 -0.354 OA ATOM 6 C LIG 1 4.356 -0.841 0.792 0.00 0.00 +0.179 A ATOM 7 C LIG 1 5.660 -0.491 0.453 0.00 0.00 +0.070 A ATOM 8 C LIG 1 5.984 -0.577 -0.905 0.00 0.00 +0.143 A ATOM 9 F LIG 1 7.223 -0.258 -1.305 0.00 0.00 -0.204 F ATOM 10 C LIG 1 5.043 -0.990 -1.853 0.00 0.00 +0.030 A ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.889 -1.968 0.241 0.00 0.00 +0.046 C ATOM 12 C LIG 1 0.518 -3.325 0.860 0.00 0.00 +0.025 C ATOM 13 C LIG 1 -0.886 -3.756 0.435 0.00 0.00 +0.089 C ATOM 14 N LIG 1 -1.883 -2.740 0.770 0.00 0.00 -0.218 NA ATOM 15 H LIG 1 -1.891 -2.605 1.781 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -1.584 -1.462 0.124 0.00 0.00 +0.089 C ATOM 17 C LIG 1 -0.209 -0.934 0.536 0.00 0.00 +0.025 C ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 231 REMARK Name = DCSD000235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.003 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.042 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.003 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.042 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.196 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.003 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.119 0.348 -0.012 0.00 0.00 +0.234 C ATOM 12 O LIG 1 -1.255 0.686 0.332 0.00 0.00 -0.283 OA ENDBRANCH 5 11 BRANCH 8 13 ATOM 13 O LIG 1 3.462 -6.604 -0.171 0.00 0.00 -0.287 OA ATOM 14 H LIG 1 2.762 -7.186 0.165 0.00 0.00 +0.000 HD ENDBRANCH 8 13 TORSDOF 2 ENDMDL MODEL 232 REMARK Name = DCSD000236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.003 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.035 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.003 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.037 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.139 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.003 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.119 0.348 -0.012 0.00 0.00 +0.173 C ATOM 12 O LIG 1 0.596 1.344 0.117 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 -1.585 0.572 -0.247 0.00 0.00 +0.077 C ENDBRANCH 5 11 BRANCH 8 14 ATOM 14 O LIG 1 3.462 -6.604 -0.171 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 4.801 -6.850 -0.600 0.00 0.00 +0.253 C ENDBRANCH 8 14 TORSDOF 2 ENDMDL MODEL 233 REMARK Name = DCSD000237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.003 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.042 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.003 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.037 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.139 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.003 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.119 0.348 -0.012 0.00 0.00 +0.234 C ATOM 12 O LIG 1 -1.255 0.686 0.332 0.00 0.00 -0.283 OA ENDBRANCH 5 11 BRANCH 8 13 ATOM 13 O LIG 1 3.462 -6.604 -0.171 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 4.801 -6.850 -0.600 0.00 0.00 +0.253 C ENDBRANCH 8 13 TORSDOF 2 ENDMDL MODEL 234 REMARK Name = DCSD000238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.375 -1.316 0.874 0.00 0.00 +0.027 C ATOM 2 C LIG 1 0.706 -0.733 0.354 0.00 0.00 +0.101 C ATOM 3 N LIG 1 2.027 -1.077 0.376 0.00 0.00 -0.223 NA ATOM 4 C LIG 1 2.596 -0.120 -0.303 0.00 0.00 +0.199 C ATOM 5 N LIG 1 1.774 0.880 -0.806 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 0.590 0.514 -0.406 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -0.716 1.211 -0.651 0.00 0.00 +0.096 C ATOM 8 C LIG 1 -1.801 0.420 0.000 0.00 0.00 +0.292 C ATOM 9 C LIG 1 -1.684 -0.720 0.694 0.00 0.00 +0.077 C ENDROOT BRANCH 8 10 ATOM 10 N LIG 1 -3.117 0.941 -0.132 0.00 0.00 +0.081 N ATOM 11 O LIG 1 -3.370 1.593 -1.155 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 -3.916 0.706 0.786 0.00 0.00 -0.576 OA ENDBRANCH 8 10 TORSDOF 1 ENDMDL MODEL 235 REMARK Name = DCSD000239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.171 1.606 -2.330 0.00 0.00 +0.180 A ATOM 2 N LIG 1 -0.813 0.411 -2.007 0.00 0.00 -0.303 N ATOM 3 C LIG 1 -0.470 0.031 -0.824 0.00 0.00 +0.153 A ATOM 4 C LIG 1 -1.070 -1.071 -0.017 0.00 0.00 +0.283 A ATOM 5 O LIG 1 -2.006 -1.762 -0.358 0.00 0.00 -0.265 OA ATOM 6 N LIG 1 -0.426 -1.320 1.380 0.00 0.00 -0.245 N ATOM 7 C LIG 1 -0.914 -2.327 2.305 0.00 0.00 +0.138 C ATOM 8 C LIG 1 0.737 -0.338 1.740 0.00 0.00 +0.335 A ATOM 9 O LIG 1 1.269 -0.451 2.833 0.00 0.00 -0.246 OA ATOM 10 N LIG 1 1.266 0.811 0.758 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.381 1.630 1.264 0.00 0.00 +0.137 C ATOM 12 C LIG 1 0.678 0.922 -0.388 0.00 0.00 +0.170 A ATOM 13 N LIG 1 0.999 1.850 -1.364 0.00 0.00 -0.206 NA ENDROOT BRANCH 2 14 ATOM 14 C LIG 1 -1.803 0.008 -2.991 0.00 0.00 +0.120 C BRANCH 14 15 ATOM 15 C LIG 1 -3.057 0.825 -2.779 0.00 0.00 +0.092 C ATOM 16 BR LIG 1 -4.420 0.264 -4.052 0.00 0.00 -0.079 Br ENDBRANCH 14 15 ENDBRANCH 2 14 TORSDOF 2 ENDMDL MODEL 236 REMARK Name = DCSD000240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.381 -1.979 -6.800 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.752 -3.205 -6.975 0.00 0.00 +0.169 A ATOM 3 F LIG 1 0.853 -3.860 -8.138 0.00 0.00 -0.202 F ATOM 4 C LIG 1 0.030 -3.715 -5.912 0.00 0.00 +0.167 A ATOM 5 CL LIG 1 -0.784 -5.221 -6.026 0.00 0.00 -0.059 Cl ATOM 6 N LIG 1 -0.099 -3.093 -4.718 0.00 0.00 -0.214 NA ATOM 7 C LIG 1 0.519 -1.895 -4.561 0.00 0.00 +0.148 A ATOM 8 N LIG 1 0.372 -1.258 -3.300 0.00 0.00 -0.313 N ATOM 9 C LIG 1 0.894 -0.111 -3.042 0.00 0.00 +0.087 C ATOM 10 C LIG 1 1.695 0.646 -4.050 0.00 0.00 +0.136 C ATOM 11 C LIG 1 1.930 -0.020 -5.373 0.00 0.00 +0.206 C ATOM 12 O LIG 1 2.633 0.475 -6.248 0.00 0.00 -0.286 OA ATOM 13 C LIG 1 1.264 -1.313 -5.579 0.00 0.00 +0.076 A ENDROOT BRANCH 8 14 ATOM 14 C LIG 1 -0.433 -1.967 -2.260 0.00 0.00 +0.087 C ATOM 15 C LIG 1 0.207 -2.236 -0.929 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -0.038 -3.365 -1.887 0.00 0.00 +0.025 C ENDBRANCH 8 14 BRANCH 10 17 ATOM 17 C LIG 1 3.033 0.994 -3.426 0.00 0.00 +0.392 C ATOM 18 O LIG 1 3.237 2.229 -3.264 0.00 0.00 -0.240 OA ATOM 19 O LIG 1 3.771 0.008 -3.149 0.00 0.00 -0.240 OA ENDBRANCH 10 17 TORSDOF 2 ENDMDL MODEL 237 REMARK Name = DCSD000241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.485 2.096 -0.131 0.00 0.00 +0.035 A ATOM 2 C LIG 1 1.855 2.312 -0.011 0.00 0.00 +0.151 A ATOM 3 F LIG 1 2.327 3.567 -0.024 0.00 0.00 -0.203 F ATOM 4 C LIG 1 2.716 1.229 0.118 0.00 0.00 +0.086 A ATOM 5 CL LIG 1 4.413 1.488 0.266 0.00 0.00 -0.080 Cl ATOM 6 C LIG 1 2.211 -0.075 0.130 0.00 0.00 +0.031 A ATOM 7 C LIG 1 0.830 -0.315 0.010 0.00 0.00 +0.064 A ATOM 8 N LIG 1 0.317 -1.646 0.023 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -0.939 -1.896 -0.113 0.00 0.00 +0.086 C ATOM 10 C LIG 1 -1.958 -0.824 -0.299 0.00 0.00 +0.136 C ATOM 11 C LIG 1 -1.476 0.593 -0.241 0.00 0.00 +0.205 C ATOM 12 O LIG 1 -2.242 1.550 -0.295 0.00 0.00 -0.286 OA ATOM 13 C LIG 1 -0.022 0.788 -0.121 0.00 0.00 +0.057 A ENDROOT BRANCH 8 14 ATOM 14 C LIG 1 1.265 -2.792 0.192 0.00 0.00 +0.086 C ATOM 15 C LIG 1 1.648 -3.197 1.585 0.00 0.00 +0.025 C ATOM 16 C LIG 1 0.737 -4.071 0.773 0.00 0.00 +0.025 C ENDBRANCH 8 14 BRANCH 10 17 ATOM 17 C LIG 1 -3.046 -1.020 0.741 0.00 0.00 +0.392 C ATOM 18 O LIG 1 -4.181 -1.311 0.270 0.00 0.00 -0.240 OA ATOM 19 O LIG 1 -2.680 -0.869 1.939 0.00 0.00 -0.240 OA ENDBRANCH 10 17 TORSDOF 2 ENDMDL MODEL 238 REMARK Name = DCSD000242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.221 1.901 -1.749 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -3.276 0.989 -1.884 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -4.535 1.292 -2.578 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -4.743 2.646 -3.192 0.00 0.00 +0.031 C ATOM 5 C LIG 1 -5.481 0.346 -2.650 0.00 0.00 +0.078 A ATOM 6 C LIG 1 -5.322 -0.996 -2.063 0.00 0.00 +0.346 A ATOM 7 O LIG 1 -4.124 -1.254 -1.415 0.00 0.00 -0.421 OA ATOM 8 O LIG 1 -6.210 -1.836 -2.149 0.00 0.00 -0.244 OA ATOM 9 C LIG 1 -3.111 -0.279 -1.323 0.00 0.00 +0.152 A ATOM 10 C LIG 1 -1.947 -0.649 -0.646 0.00 0.00 +0.080 A ATOM 11 C LIG 1 -0.912 0.272 -0.523 0.00 0.00 +0.199 A ATOM 12 C LIG 1 -1.049 1.545 -1.074 0.00 0.00 +0.042 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 0.231 -0.069 0.132 0.00 0.00 -0.286 OA ATOM 14 H LIG 1 0.853 0.676 0.133 0.00 0.00 +0.000 HD ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 239 REMARK Name = DCSD000243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.995 2.495 -1.116 0.00 0.00 +0.004 C ATOM 2 C LIG 1 -1.596 0.992 -0.985 0.00 0.00 +0.012 C ATOM 3 C LIG 1 -0.742 0.761 0.318 0.00 0.00 +0.019 C ATOM 4 C LIG 1 0.802 1.286 0.270 0.00 0.00 +0.069 C ATOM 5 C LIG 1 1.727 0.796 1.454 0.00 0.00 +0.023 C ATOM 6 C LIG 1 1.648 -0.795 1.875 0.00 0.00 +0.048 C ATOM 7 C LIG 1 1.551 -0.752 3.418 0.00 0.00 +0.149 C ATOM 8 O LIG 1 1.605 -1.674 4.213 0.00 0.00 -0.296 OA ATOM 9 C LIG 1 1.324 0.612 3.807 0.00 0.00 +0.064 C ATOM 10 C LIG 1 0.388 -1.297 1.334 0.00 0.00 +0.006 C ATOM 11 C LIG 1 2.897 -1.573 1.406 0.00 0.00 +0.007 C ATOM 12 C LIG 1 1.377 1.434 2.734 0.00 0.00 +0.004 C ATOM 13 C LIG 1 1.495 0.927 -1.067 0.00 0.00 +0.168 C ATOM 14 O LIG 1 2.693 0.910 -1.294 0.00 0.00 -0.292 OA ATOM 15 C LIG 1 0.537 0.668 -2.096 0.00 0.00 +0.029 C ATOM 16 C LIG 1 -0.618 -0.653 0.696 0.00 0.00 -0.003 C ATOM 17 C LIG 1 -0.743 0.606 -2.274 0.00 0.00 -0.040 C ATOM 18 C LIG 1 -1.307 -0.410 -3.124 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -2.501 -1.207 -3.091 0.00 0.00 +0.156 C ATOM 20 O LIG 1 -2.495 -2.382 -3.514 0.00 0.00 -0.223 OA ATOM 21 C LIG 1 -3.243 -0.853 -1.922 0.00 0.00 +0.034 C ATOM 22 C LIG 1 -2.807 0.111 -1.040 0.00 0.00 +0.006 C ENDROOT TORSDOF 0 ENDMDL MODEL 240 REMARK Name = DCSD000244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.092 0.173 -0.736 0.00 0.00 +0.154 A ATOM 2 N LIG 1 0.435 1.107 -1.558 0.00 0.00 -0.287 N ATOM 3 C LIG 1 0.784 2.328 -0.614 0.00 0.00 +0.207 A ATOM 4 CL LIG 1 1.301 3.833 -1.182 0.00 0.00 -0.043 Cl ATOM 5 N LIG 1 0.636 2.061 0.648 0.00 0.00 -0.199 NA ATOM 6 C LIG 1 -0.341 -1.216 -1.072 0.00 0.00 +0.283 A ATOM 7 O LIG 1 -0.405 -1.680 -2.190 0.00 0.00 -0.265 OA ATOM 8 N LIG 1 -0.723 -2.123 0.135 0.00 0.00 -0.245 N ATOM 9 C LIG 1 -1.128 -3.509 -0.015 0.00 0.00 +0.138 C ATOM 10 C LIG 1 -0.553 -1.444 1.534 0.00 0.00 +0.335 A ATOM 11 O LIG 1 -0.801 -2.105 2.529 0.00 0.00 -0.246 OA ATOM 12 N LIG 1 -0.066 0.068 1.734 0.00 0.00 -0.263 N ATOM 13 C LIG 1 0.021 0.538 3.127 0.00 0.00 +0.137 C ATOM 14 C LIG 1 0.207 0.745 0.667 0.00 0.00 +0.170 A ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 0.541 1.224 -3.004 0.00 0.00 +0.223 C BRANCH 15 16 ATOM 16 C LIG 1 1.958 0.837 -3.397 0.00 0.00 +0.388 C ATOM 17 O LIG 1 2.600 1.720 -4.034 0.00 0.00 -0.243 OA ATOM 18 O LIG 1 2.312 -0.327 -3.054 0.00 0.00 -0.243 OA ENDBRANCH 15 16 ENDBRANCH 2 15 TORSDOF 2 ENDMDL MODEL 241 REMARK Name = DCSD000245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.418 0.378 -3.201 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -0.343 -0.491 -3.235 0.00 0.00 +0.099 A ATOM 3 N LIG 1 0.418 -0.793 -2.161 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 0.093 -0.194 -0.987 0.00 0.00 +0.077 A ATOM 5 C LIG 1 0.927 -0.533 0.183 0.00 0.00 +0.009 C ATOM 6 C LIG 1 0.927 -1.824 0.544 0.00 0.00 -0.040 C ATOM 7 C LIG 1 1.627 -2.328 1.777 0.00 0.00 +0.039 C ATOM 8 C LIG 1 0.667 -3.162 2.634 0.00 0.00 +0.076 C ATOM 9 N LIG 1 0.048 -4.244 1.849 0.00 0.00 -0.271 NA ATOM 10 C LIG 1 -0.824 -5.056 2.699 0.00 0.00 +0.090 C ATOM 11 C LIG 1 -0.707 -3.702 0.707 0.00 0.00 +0.076 C ATOM 12 C LIG 1 0.197 -2.889 -0.227 0.00 0.00 +0.039 C ATOM 13 C LIG 1 1.673 0.464 0.998 0.00 0.00 -0.003 A ATOM 14 C LIG 1 1.159 1.738 1.330 0.00 0.00 -0.021 A ATOM 15 C LIG 1 -0.194 2.293 0.922 0.00 0.00 +0.031 C ATOM 16 C LIG 1 -1.288 1.323 0.479 0.00 0.00 +0.033 C ATOM 17 C LIG 1 1.973 2.625 2.071 0.00 0.00 +0.007 A ATOM 18 C LIG 1 3.256 2.273 2.484 0.00 0.00 +0.057 A ATOM 19 CL LIG 1 4.204 3.382 3.395 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 3.764 1.028 2.152 0.00 0.00 +0.011 A ATOM 21 C LIG 1 2.985 0.138 1.412 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -0.972 0.695 -0.848 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.732 0.976 -1.986 0.00 0.00 -0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 242 REMARK Name = DCSD000246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.408 -1.371 6.689 0.00 0.00 +0.020 A ATOM 2 C LIG 1 5.891 -2.295 5.790 0.00 0.00 +0.099 A ATOM 3 N LIG 1 5.226 -2.675 4.680 0.00 0.00 -0.241 NA ATOM 4 C LIG 1 4.010 -2.112 4.437 0.00 0.00 +0.116 A ATOM 5 C LIG 1 3.456 -2.601 3.151 0.00 0.00 +0.212 C ATOM 6 O LIG 1 3.870 -3.669 2.703 0.00 0.00 -0.285 OA ATOM 7 C LIG 1 2.490 -1.846 2.332 0.00 0.00 +0.037 A ATOM 8 C LIG 1 1.338 -1.272 2.875 0.00 0.00 -0.018 A ATOM 9 C LIG 1 1.040 -1.354 4.343 0.00 0.00 +0.031 C ATOM 10 C LIG 1 2.061 -0.550 5.137 0.00 0.00 +0.033 C ATOM 11 C LIG 1 0.446 -0.605 2.019 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.699 -0.520 0.649 0.00 0.00 +0.057 A ATOM 13 CL LIG 1 -0.407 0.304 -0.381 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 1.843 -1.103 0.116 0.00 0.00 +0.011 A ATOM 15 C LIG 1 2.736 -1.770 0.953 0.00 0.00 +0.004 A ATOM 16 C LIG 1 3.412 -1.192 5.298 0.00 0.00 -0.001 A ATOM 17 C LIG 1 4.159 -0.819 6.430 0.00 0.00 -0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 243 REMARK Name = DCSD000247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.158 1.794 -0.258 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.122 3.168 -0.501 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.102 3.833 -0.679 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -1.305 3.097 -0.610 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -2.529 3.762 -0.788 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -2.582 5.145 -1.034 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -1.379 5.881 -1.103 0.00 0.00 -0.000 A ATOM 8 C LIG 1 -1.433 7.263 -1.349 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.657 7.909 -1.524 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -3.842 7.184 -1.456 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -3.806 5.811 -1.212 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -1.251 1.715 -0.364 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -0.154 5.216 -0.925 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.027 1.069 -0.189 0.00 0.00 +0.000 A ENDROOT BRANCH 5 15 ATOM 15 C LIG 1 -3.811 2.978 -0.715 0.00 0.00 +0.209 C BRANCH 15 16 ATOM 16 O LIG 1 -3.958 2.226 -1.908 0.00 0.00 -0.215 OA ATOM 17 H LIG 1 -4.792 1.732 -1.831 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 2 ENDMDL MODEL 244 REMARK Name = DCSD000248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.158 1.794 -0.258 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.122 3.168 -0.501 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.102 3.833 -0.679 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -1.305 3.097 -0.610 0.00 0.00 +0.003 A ATOM 5 C LIG 1 -2.529 3.762 -0.788 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -2.582 5.145 -1.034 0.00 0.00 +0.003 A ATOM 7 C LIG 1 -1.379 5.881 -1.103 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.433 7.263 -1.349 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.657 7.909 -1.524 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -3.842 7.184 -1.456 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -3.806 5.811 -1.212 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.251 1.715 -0.364 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.154 5.216 -0.925 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.027 1.069 -0.189 0.00 0.00 +0.000 A ENDROOT BRANCH 5 15 ATOM 15 C LIG 1 -3.780 2.998 -0.714 0.00 0.00 +0.234 C ATOM 16 O LIG 1 -4.655 3.242 0.111 0.00 0.00 -0.283 OA ENDBRANCH 5 15 TORSDOF 1 ENDMDL MODEL 245 REMARK Name = DCSD000249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.794 4.176 5.180 0.00 0.00 -0.326 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -0.386 3.263 6.164 0.00 0.00 +0.133 C ATOM 3 C LIG 1 0.919 3.144 6.978 0.00 0.00 +0.136 C ATOM 4 O LIG 1 1.514 4.442 7.127 0.00 0.00 -0.330 OA ATOM 5 C LIG 1 1.888 5.025 5.878 0.00 0.00 +0.269 C ATOM 6 C LIG 1 0.652 5.246 5.000 0.00 0.00 +0.239 C ATOM 7 C LIG 1 0.693 2.608 8.390 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -0.114 3.936 4.803 0.00 0.00 +0.205 C BRANCH 8 9 ATOM 9 O LIG 1 -1.351 4.221 4.150 0.00 0.00 -0.219 OA ATOM 10 H LIG 1 -1.125 4.640 3.306 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 6 11 ATOM 11 O LIG 1 -0.219 6.189 5.623 0.00 0.00 -0.215 OA ATOM 12 H LIG 1 0.293 7.005 5.733 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 2 13 ATOM 13 N LIG 1 -1.024 1.973 5.966 0.00 0.00 -0.209 NA ATOM 14 H LIG 1 -0.946 1.419 6.814 0.00 0.00 +0.000 HD BRANCH 13 16 ATOM 15 C LIG 1 -2.960 0.901 4.968 0.00 0.00 -0.010 C ATOM 16 C LIG 1 -2.445 2.144 5.645 0.00 0.00 +0.127 C ATOM 17 C LIG 1 -3.264 2.531 6.894 0.00 0.00 +0.205 C ATOM 18 C LIG 1 -3.684 1.316 7.731 0.00 0.00 +0.218 C ATOM 19 C LIG 1 -4.427 0.260 6.893 0.00 0.00 +0.205 C ATOM 20 C LIG 1 -3.866 0.063 5.502 0.00 0.00 +0.018 C BRANCH 19 21 ATOM 21 O LIG 1 -5.804 0.621 6.783 0.00 0.00 -0.216 OA ATOM 22 H LIG 1 -6.129 0.738 7.689 0.00 0.00 +0.000 HD ENDBRANCH 19 21 BRANCH 18 23 ATOM 23 O LIG 1 -2.521 0.734 8.315 0.00 0.00 -0.217 OA ATOM 24 H LIG 1 -2.829 0.004 8.874 0.00 0.00 +0.000 HD ENDBRANCH 18 23 BRANCH 17 25 ATOM 25 O LIG 1 -4.425 3.245 6.463 0.00 0.00 -0.218 OA ATOM 26 H LIG 1 -4.103 4.027 5.991 0.00 0.00 +0.000 HD ENDBRANCH 17 25 BRANCH 20 27 ATOM 27 C LIG 1 -4.361 -1.139 4.749 0.00 0.00 +0.207 C BRANCH 27 28 ATOM 28 O LIG 1 -4.064 -2.313 5.478 0.00 0.00 -0.215 OA ATOM 29 H LIG 1 -4.398 -3.066 4.960 0.00 0.00 +0.000 HD ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 13 16 ENDBRANCH 2 13 ENDBRANCH 1 5 BRANCH 1 30 ATOM 30 C LIG 1 4.142 4.460 5.526 0.00 0.00 +0.180 C ATOM 31 C LIG 1 4.943 4.851 4.280 0.00 0.00 +0.180 C ATOM 32 O LIG 1 6.320 5.033 4.614 0.00 0.00 -0.326 OA ATOM 33 C LIG 1 6.928 3.838 5.099 0.00 0.00 +0.270 C ATOM 34 C LIG 1 6.244 3.359 6.380 0.00 0.00 +0.240 C ATOM 35 C LIG 1 4.736 3.213 6.182 0.00 0.00 +0.217 C BRANCH 35 36 ATOM 36 O LIG 1 4.112 3.028 7.454 0.00 0.00 -0.217 OA ATOM 37 H LIG 1 4.303 3.825 7.970 0.00 0.00 +0.000 HD ENDBRANCH 35 36 BRANCH 34 38 ATOM 38 O LIG 1 6.773 2.088 6.756 0.00 0.00 -0.215 OA ATOM 39 H LIG 1 6.567 1.479 6.030 0.00 0.00 +0.000 HD ENDBRANCH 34 38 BRANCH 31 40 ATOM 40 C LIG 1 4.452 6.160 3.667 0.00 0.00 +0.214 C BRANCH 40 41 ATOM 41 O LIG 1 5.248 6.453 2.534 0.00 0.00 -0.218 OA ATOM 42 H LIG 1 4.918 7.288 2.161 0.00 0.00 +0.000 HD ENDBRANCH 40 41 ENDBRANCH 31 40 BRANCH 33 43 ATOM 43 O LIG 1 8.301 4.084 5.404 0.00 0.00 -0.326 OA BRANCH 43 44 ATOM 44 C LIG 1 9.016 4.525 4.253 0.00 0.00 +0.180 C ATOM 45 C LIG 1 10.146 3.537 3.961 0.00 0.00 +0.180 C ATOM 46 O LIG 1 10.933 4.004 2.863 0.00 0.00 -0.324 OA ATOM 47 C LIG 1 11.609 5.245 3.130 0.00 0.00 +0.302 C ATOM 48 O LIG 1 12.268 5.572 2.031 0.00 0.00 -0.187 OA ATOM 49 C LIG 1 10.552 6.345 3.399 0.00 0.00 +0.243 C ATOM 50 C LIG 1 9.578 5.923 4.506 0.00 0.00 +0.217 C BRANCH 50 51 ATOM 51 O LIG 1 8.506 6.868 4.532 0.00 0.00 -0.217 OA ATOM 52 H LIG 1 8.077 6.817 3.665 0.00 0.00 +0.000 HD ENDBRANCH 50 51 BRANCH 49 53 ATOM 53 O LIG 1 11.210 7.544 3.820 0.00 0.00 -0.215 OA ATOM 54 H LIG 1 11.816 7.786 3.105 0.00 0.00 +0.000 HD ENDBRANCH 49 53 BRANCH 45 55 ATOM 55 C LIG 1 9.608 2.160 3.585 0.00 0.00 +0.214 C BRANCH 55 56 ATOM 56 O LIG 1 10.704 1.305 3.319 0.00 0.00 -0.218 OA ATOM 57 H LIG 1 10.338 0.436 3.083 0.00 0.00 +0.000 HD ENDBRANCH 55 56 ENDBRANCH 45 55 ENDBRANCH 43 44 ENDBRANCH 33 43 ENDBRANCH 1 30 TORSDOF 21 ENDMDL MODEL 246 REMARK Name = DCSD000251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.002 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.067 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.016 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.740 -1.091 4.087 0.00 0.00 -0.211 N ATOM 8 H LIG 1 2.652 -1.077 4.531 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 0.664 -1.117 4.993 0.00 0.00 +0.091 A ATOM 10 C LIG 1 0.500 -0.081 5.912 0.00 0.00 +0.074 A ATOM 11 CL LIG 1 1.593 1.256 5.977 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -0.566 -0.107 6.811 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -1.469 -1.170 6.790 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -1.306 -2.207 5.872 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -0.239 -2.180 4.973 0.00 0.00 +0.074 A ATOM 16 CL LIG 1 -0.079 -3.486 3.852 0.00 0.00 -0.081 Cl ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 3 17 ATOM 17 C LIG 1 4.001 -2.296 2.748 0.00 0.00 +0.137 C BRANCH 17 18 ATOM 18 C LIG 1 4.956 -1.300 3.375 0.00 0.00 +0.322 C ATOM 19 O LIG 1 4.830 -0.084 3.333 0.00 0.00 -0.250 OA BRANCH 18 20 ATOM 20 O LIG 1 5.972 -1.976 3.991 0.00 0.00 -0.436 OA BRANCH 20 21 ATOM 21 C LIG 1 6.957 -1.160 4.633 0.00 0.00 +0.321 C BRANCH 21 22 ATOM 22 C LIG 1 7.987 -2.092 5.250 0.00 0.00 +0.408 C ATOM 23 O LIG 1 8.134 -1.976 6.498 0.00 0.00 -0.241 OA ATOM 24 O LIG 1 8.571 -2.860 4.434 0.00 0.00 -0.241 OA ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 7 ENDMDL MODEL 247 REMARK Name = DCSD000252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.301 -2.433 0.149 0.00 0.00 +0.264 C ATOM 2 O LIG 1 -0.409 -3.256 -0.403 0.00 0.00 -0.267 OA ATOM 3 N LIG 1 -0.154 -0.940 0.022 0.00 0.00 -0.279 N ATOM 4 C LIG 1 -1.501 -0.490 -0.106 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -2.635 -1.457 -0.173 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -1.568 0.857 -0.185 0.00 0.00 +0.003 A ATOM 7 C LIG 1 -0.178 1.320 -0.083 0.00 0.00 +0.017 A ATOM 8 C LIG 1 0.364 2.594 -0.084 0.00 0.00 +0.038 A ATOM 9 C LIG 1 1.750 2.720 0.059 0.00 0.00 +0.139 A ATOM 10 C LIG 1 2.570 1.586 0.208 0.00 0.00 +0.038 A ATOM 11 C LIG 1 2.023 0.301 0.209 0.00 0.00 +0.021 A ATOM 12 C LIG 1 0.655 0.202 0.050 0.00 0.00 +0.066 A ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 1.619 -2.426 2.255 0.00 0.00 +0.006 A ATOM 14 C LIG 1 1.523 -2.759 0.904 0.00 0.00 +0.057 A ATOM 15 C LIG 1 2.585 -3.401 0.267 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.743 -3.710 0.981 0.00 0.00 +0.011 A ATOM 17 C LIG 1 3.839 -3.377 2.332 0.00 0.00 +0.058 A ATOM 18 CL LIG 1 5.267 -3.756 3.213 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 2.777 -2.735 2.969 0.00 0.00 +0.011 A ENDBRANCH 1 14 BRANCH 9 20 ATOM 20 O LIG 1 2.315 3.961 0.064 0.00 0.00 -0.471 OA ATOM 21 C LIG 1 1.437 5.073 -0.090 0.00 0.00 +0.253 C ENDBRANCH 9 20 BRANCH 6 22 ATOM 22 C LIG 1 -2.716 1.782 -0.333 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 C LIG 1 -3.272 2.189 1.016 0.00 0.00 +0.322 C ATOM 24 O LIG 1 -2.855 1.808 2.102 0.00 0.00 -0.250 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.326 3.038 0.820 0.00 0.00 -0.436 OA BRANCH 25 26 ATOM 26 C LIG 1 -4.974 3.502 2.009 0.00 0.00 +0.321 C BRANCH 26 27 ATOM 27 C LIG 1 -6.105 4.422 1.580 0.00 0.00 +0.408 C ATOM 28 O LIG 1 -6.039 5.599 2.033 0.00 0.00 -0.241 OA ATOM 29 O LIG 1 -6.972 3.892 0.830 0.00 0.00 -0.241 OA ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 6 22 TORSDOF 7 ENDMDL MODEL 248 REMARK Name = DCSD000253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.017 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.073 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.017 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.757 -1.100 4.070 0.00 0.00 -0.179 N ATOM 8 H LIG 1 2.547 -1.552 4.544 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.765 -0.580 4.913 0.00 0.00 +0.246 C ATOM 10 O LIG 1 -0.267 -0.004 4.584 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 1.093 -0.807 6.368 0.00 0.00 +0.097 C ENDBRANCH 4 7 TORSDOF 1 ENDMDL MODEL 249 REMARK Name = DCSD000254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.845 -0.490 1.894 0.00 0.00 +0.087 C ATOM 2 O LIG 1 0.348 0.395 2.587 0.00 0.00 -0.539 OA ATOM 3 N LIG 1 1.969 -1.208 2.205 0.00 0.00 -0.203 N ATOM 4 H LIG 1 2.335 -1.929 1.593 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.229 -0.897 0.582 0.00 0.00 +0.058 C ENDROOT BRANCH 3 6 ATOM 6 O LIG 1 2.582 -0.883 3.422 0.00 0.00 -0.403 OA ATOM 7 H LIG 1 1.989 -0.178 3.734 0.00 0.00 +0.000 HD ENDBRANCH 3 6 TORSDOF 1 ENDMDL MODEL 250 REMARK Name = DCSD000255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.781 -1.240 3.161 0.00 0.00 +0.235 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.896 -0.928 4.160 0.00 0.00 +0.164 C BRANCH 2 3 ATOM 3 C LIG 1 -3.756 0.304 3.846 0.00 0.00 +0.369 C ATOM 4 O LIG 1 -3.505 0.911 2.770 0.00 0.00 -0.245 OA ATOM 5 O LIG 1 -4.631 0.558 4.724 0.00 0.00 -0.245 OA ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 O LIG 1 -1.415 -2.617 3.259 0.00 0.00 -0.446 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.109 -3.470 2.452 0.00 0.00 +0.318 C ATOM 8 O LIG 1 -2.998 -3.164 1.669 0.00 0.00 -0.250 OA ATOM 9 C LIG 1 -1.621 -4.872 2.660 0.00 0.00 +0.121 C ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 C LIG 1 -0.522 -0.399 3.365 0.00 0.00 +0.154 C BRANCH 10 11 ATOM 11 N LIG 1 0.304 -0.332 2.089 0.00 0.00 +0.313 N ATOM 12 C LIG 1 -0.519 0.314 0.985 0.00 0.00 +0.171 C ATOM 13 C LIG 1 0.702 -1.740 1.668 0.00 0.00 +0.171 C ATOM 14 C LIG 1 1.557 0.495 2.339 0.00 0.00 +0.171 C ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 251 REMARK Name = DCSD000256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.010 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.114 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.155 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.038 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.982 -2.284 2.748 0.00 0.00 +0.391 C ATOM 8 O LIG 1 3.899 -3.537 3.029 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 4.989 -1.560 3.091 0.00 0.00 -0.240 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 O LIG 1 1.740 -1.089 4.037 0.00 0.00 -0.424 OA BRANCH 10 11 ATOM 11 C LIG 1 1.095 -2.215 4.573 0.00 0.00 +0.322 C ATOM 12 O LIG 1 0.610 -3.136 3.929 0.00 0.00 -0.250 OA ATOM 13 C LIG 1 1.081 -2.133 6.071 0.00 0.00 +0.122 C ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 3 ENDMDL MODEL 252 REMARK Name = DCSD000257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.745 -0.943 1.804 0.00 0.00 +0.242 C ATOM 2 O LIG 1 0.166 -2.023 1.813 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 1.254 -0.275 2.901 0.00 0.00 -0.193 N ATOM 4 H LIG 1 1.714 0.618 2.753 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.950 -0.228 0.509 0.00 0.00 +0.096 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 1.164 -0.787 4.250 0.00 0.00 +0.228 C BRANCH 6 7 ATOM 7 C LIG 1 1.840 0.246 5.135 0.00 0.00 +0.387 C ATOM 8 O LIG 1 2.826 -0.180 5.801 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 1.325 1.400 5.104 0.00 0.00 -0.244 OA ENDBRANCH 6 7 ENDBRANCH 3 6 TORSDOF 2 ENDMDL MODEL 253 REMARK Name = DCSD000259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.300 0.170 2.340 0.00 0.00 +0.201 C ATOM 2 N LIG 1 -0.269 -0.977 1.552 0.00 0.00 -0.218 NA ATOM 3 C LIG 1 -0.013 -0.539 0.362 0.00 0.00 +0.153 C ATOM 4 C LIG 1 0.168 -1.232 -0.927 0.00 0.00 +0.192 C ATOM 5 N LIG 1 0.462 -0.273 -1.994 0.00 0.00 -0.204 NA ATOM 6 C LIG 1 0.549 0.993 -1.770 0.00 0.00 +0.202 C ATOM 7 N LIG 1 0.393 1.650 -0.573 0.00 0.00 -0.203 NA ATOM 8 C LIG 1 0.124 0.917 0.445 0.00 0.00 +0.186 C ATOM 9 N LIG 1 -0.075 1.304 1.738 0.00 0.00 -0.203 NA ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 1.219 -2.225 -0.744 0.00 0.00 -0.105 NA ATOM 11 H LIG 1 1.298 -2.669 0.146 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.685 -2.573 -1.555 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 1 ENDMDL MODEL 254 REMARK Name = DCSD000260 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.251 0.783 0.708 0.00 0.00 +0.089 A ATOM 2 N LIG 1 1.503 1.288 0.600 0.00 0.00 -0.204 NA ATOM 3 C LIG 1 1.857 2.266 1.463 0.00 0.00 +0.192 A ATOM 4 C LIG 1 0.920 2.678 2.390 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.907 3.607 3.391 0.00 0.00 -0.218 N ATOM 6 H LIG 1 1.668 4.219 3.653 0.00 0.00 -0.220 HD ATOM 7 C LIG 1 -0.329 3.558 3.979 0.00 0.00 +0.088 A ATOM 8 N LIG 1 -1.110 2.658 3.421 0.00 0.00 -0.203 NA ATOM 9 C LIG 1 -0.343 2.102 2.428 0.00 0.00 +0.186 A ATOM 10 N LIG 1 -0.726 1.121 1.576 0.00 0.00 -0.203 NA ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 3.138 2.841 1.415 0.00 0.00 -0.105 N ATOM 12 H LIG 1 3.781 2.554 0.701 0.00 0.00 +0.559 HD ATOM 13 H LIG 1 3.363 3.597 2.034 0.00 0.00 -0.113 HD ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 255 REMARK Name = DCSD000261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.821 -1.375 -1.846 0.00 0.00 +0.087 A ATOM 2 N LIG 1 -4.174 -0.178 -1.556 0.00 0.00 -0.203 NA ATOM 3 C LIG 1 -3.011 -0.579 -1.141 0.00 0.00 +0.186 A ATOM 4 N LIG 1 -1.953 0.180 -0.717 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -0.910 -0.506 -0.358 0.00 0.00 +0.088 A ATOM 6 N LIG 1 -0.789 -1.876 -0.370 0.00 0.00 -0.204 N ATOM 7 H LIG 1 0.061 -2.341 -0.074 0.00 0.00 -0.020 HD ATOM 8 C LIG 1 -1.835 -2.691 -0.792 0.00 0.00 +0.192 A ATOM 9 C LIG 1 -2.949 -2.046 -1.179 0.00 0.00 +0.153 A ATOM 10 N LIG 1 -4.158 -2.481 -1.646 0.00 0.00 -0.218 NA ENDROOT BRANCH 8 11 ATOM 11 N LIG 1 -1.739 -4.055 -0.813 0.00 0.00 -0.105 N ATOM 12 H LIG 1 -0.887 -4.475 -0.514 0.00 0.00 +0.267 HD ATOM 13 H LIG 1 -2.524 -4.580 -1.126 0.00 0.00 -0.020 HD ENDBRANCH 8 11 TORSDOF 1 ENDMDL MODEL 256 REMARK Name = DCSD000262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C2 A A 1 3.570 -1.607 2.784 0.00 0.00 +0.202 A ATOM 2 N1 A A 1 4.299 -1.005 3.800 0.00 0.00 -0.204 NA ATOM 3 C6 A A 1 3.928 0.134 4.311 0.00 0.00 +0.192 A ATOM 4 C5 A A 1 2.699 0.721 3.735 0.00 0.00 +0.152 A ATOM 5 N7 A A 1 2.134 1.837 4.072 0.00 0.00 -0.219 NA ATOM 6 C8 A A 1 0.953 1.900 3.162 0.00 0.00 +0.182 C ATOM 7 N9 A A 1 0.989 0.679 2.324 0.00 0.00 -0.269 N ATOM 8 C4 A A 1 2.006 0.000 2.664 0.00 0.00 +0.169 A ATOM 9 N3 A A 1 2.479 -1.185 2.204 0.00 0.00 -0.205 NA ENDROOT BRANCH 7 10 ATOM 10 C1* A A 1 -0.023 0.384 1.300 0.00 0.00 +0.241 C ATOM 11 O4* A A 1 -0.299 -1.008 1.053 0.00 0.00 -0.331 OA ATOM 12 C4* A A 1 -0.123 -1.270 -0.348 0.00 0.00 +0.183 C ATOM 13 C3* A A 1 -0.239 0.079 -1.034 0.00 0.00 +0.216 C ATOM 14 C2* A A 1 0.434 0.985 -0.025 0.00 0.00 +0.234 C BRANCH 13 15 ATOM 15 O3* A A 1 0.441 0.104 -2.274 0.00 0.00 -0.217 OA ATOM 16 H3* A A 1 1.350 -0.202 -2.109 0.00 0.00 +0.000 HD ENDBRANCH 13 15 BRANCH 14 17 ATOM 17 O2* A A 1 -0.017 2.321 -0.183 0.00 0.00 -0.215 OA ATOM 18 H2* A A 1 -0.978 2.314 -0.041 0.00 0.00 +0.000 HD ENDBRANCH 14 17 BRANCH 12 19 ATOM 19 C5* A A 1 -1.163 -2.274 -0.812 0.00 0.00 +0.214 C BRANCH 19 20 ATOM 20 O5* A A 1 -0.960 -3.496 -0.120 0.00 0.00 -0.218 OA ATOM 21 H5* A A 1 -1.637 -4.117 -0.437 0.00 0.00 +0.000 HD ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 7 10 BRANCH 3 22 ATOM 22 N6 A A 1 4.568 0.812 5.310 0.00 0.00 -0.105 N ATOM 23 H61 A A 1 5.396 0.417 5.698 0.00 0.00 +0.000 HD ATOM 24 H62 A A 1 4.185 1.678 5.617 0.00 0.00 +0.000 HD ENDBRANCH 3 22 TORSDOF 6 ENDMDL MODEL 257 REMARK Name = DCSD000263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.554 -5.126 -5.929 0.00 0.00 +0.249 C ATOM 2 O LIG 1 -2.203 -5.226 -4.910 0.00 0.00 -0.278 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.863 -5.852 -7.210 0.00 0.00 +0.182 C ATOM 4 N LIG 1 -1.385 -7.041 -7.429 0.00 0.00 -0.077 NA BRANCH 3 5 ATOM 5 C LIG 1 -2.764 -5.208 -8.207 0.00 0.00 +0.114 A ATOM 6 N LIG 1 -3.307 -3.963 -7.955 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 -4.062 -3.614 -8.973 0.00 0.00 +0.201 A ATOM 8 S LIG 1 -4.163 -4.735 -10.268 0.00 0.00 -0.048 S ATOM 9 C LIG 1 -3.112 -5.784 -9.411 0.00 0.00 +0.059 A BRANCH 7 10 ATOM 10 N LIG 1 -4.747 -2.443 -9.052 0.00 0.00 -0.100 N ATOM 11 H LIG 1 -5.362 -2.231 -9.845 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -4.750 -1.768 -8.280 0.00 0.00 +0.000 HD ENDBRANCH 7 10 ENDBRANCH 3 5 BRANCH 4 13 ATOM 13 O LIG 1 -0.598 -7.493 -6.360 0.00 0.00 -0.373 OA ATOM 14 C LIG 1 -0.120 -8.790 -6.683 0.00 0.00 +0.288 C ENDBRANCH 4 13 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 S LIG 1 -0.126 -4.184 -6.247 0.00 0.00 -0.018 S BRANCH 15 20 ATOM 16 C LIG 1 -3.347 1.073 -4.895 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -3.311 -0.319 -5.025 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.112 -0.955 -5.415 0.00 0.00 +0.088 A ATOM 19 N LIG 1 -1.928 -2.320 -5.584 0.00 0.00 -0.232 NA ATOM 20 C LIG 1 -0.690 -2.554 -5.950 0.00 0.00 +0.143 A ATOM 21 S LIG 1 0.328 -1.189 -6.117 0.00 0.00 -0.060 S ATOM 22 C LIG 1 -0.984 -0.167 -5.662 0.00 0.00 +0.049 A ATOM 23 C LIG 1 -1.013 1.231 -5.533 0.00 0.00 +0.008 A ATOM 24 C LIG 1 -2.212 1.835 -5.146 0.00 0.00 +0.001 A ENDBRANCH 15 20 ENDBRANCH 1 15 TORSDOF 6 ENDMDL MODEL 258 REMARK Name = DCSD000264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.072 -0.534 2.083 0.00 0.00 +0.021 A ATOM 2 C LIG 1 0.940 -0.931 3.100 0.00 0.00 +0.102 A ATOM 3 N LIG 1 0.736 -1.230 4.423 0.00 0.00 -0.210 N ATOM 4 H LIG 1 -0.150 -1.207 4.910 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.945 -1.563 4.967 0.00 0.00 +0.246 A ATOM 6 N LIG 1 2.915 -1.500 4.084 0.00 0.00 -0.210 NA ATOM 7 C LIG 1 2.308 -1.107 2.913 0.00 0.00 +0.102 A ATOM 8 C LIG 1 2.860 -0.878 1.641 0.00 0.00 +0.027 A ATOM 9 C LIG 1 2.007 -0.479 0.605 0.00 0.00 +0.027 A ATOM 10 C LIG 1 0.638 -0.310 0.824 0.00 0.00 +0.008 A ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 2.037 -1.910 6.290 0.00 0.00 -0.106 N ATOM 12 H LIG 1 2.991 -2.148 6.620 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 1.025 -1.990 7.266 0.00 0.00 +0.428 C ATOM 14 O LIG 1 -0.165 -1.754 7.098 0.00 0.00 -0.224 OA BRANCH 13 15 ATOM 15 O LIG 1 1.558 -2.377 8.466 0.00 0.00 -0.429 OA ATOM 16 C LIG 1 0.635 -2.499 9.554 0.00 0.00 +0.257 C ENDBRANCH 13 15 ENDBRANCH 5 11 BRANCH 9 17 ATOM 17 S LIG 1 2.685 -0.180 -1.020 0.00 0.00 -0.114 S BRANCH 17 18 ATOM 18 C LIG 1 4.422 -0.546 -0.691 0.00 0.00 +0.062 C BRANCH 18 19 ATOM 19 C LIG 1 5.256 -0.363 -1.954 0.00 0.00 +0.012 C ATOM 20 C LIG 1 6.724 -0.665 -1.691 0.00 0.00 +0.001 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 9 17 TORSDOF 5 ENDMDL MODEL 259 REMARK Name = DCSD000265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.741 -1.291 -0.064 0.00 0.00 +0.216 C ENDROOT BRANCH 1 2 ATOM 2 P LIG 1 -0.543 -1.766 1.809 0.00 0.00 +0.151 P ATOM 3 O LIG 1 0.953 -2.031 1.928 0.00 0.00 -0.457 OA ATOM 4 O LIG 1 -1.056 -0.520 2.520 0.00 0.00 -0.355 OA ATOM 5 O LIG 1 -1.440 -2.993 1.928 0.00 0.00 -0.355 OA ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 P LIG 1 -2.505 -0.715 -0.652 0.00 0.00 +0.151 P ATOM 7 O LIG 1 -2.815 0.425 0.309 0.00 0.00 -0.457 OA ATOM 8 O LIG 1 -2.257 -0.314 -2.101 0.00 0.00 -0.355 OA ATOM 9 O LIG 1 -3.340 -1.975 -0.452 0.00 0.00 -0.355 OA ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 O LIG 1 -0.639 -2.569 -0.705 0.00 0.00 -0.211 OA ATOM 11 H LIG 1 -1.359 -3.126 -0.365 0.00 0.00 +0.000 HD ENDBRANCH 1 10 BRANCH 1 12 ATOM 12 C LIG 1 0.397 -0.403 -0.597 0.00 0.00 +0.046 C BRANCH 12 13 ATOM 13 C LIG 1 0.445 1.010 -0.019 0.00 0.00 +0.024 C BRANCH 13 14 ATOM 14 C LIG 1 1.565 1.826 -0.667 0.00 0.00 +0.109 C BRANCH 14 15 ATOM 15 N LIG 1 1.605 3.170 -0.101 0.00 0.00 -0.131 NA ATOM 16 H LIG 1 2.467 3.671 -0.140 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 0.740 3.615 0.117 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 7 ENDMDL MODEL 260 REMARK Name = DCSD000266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.908 -0.198 -2.962 0.00 0.00 +0.170 C ATOM 2 O LIG 1 -1.316 1.142 -3.168 0.00 0.00 -0.326 OA ATOM 3 C LIG 1 -0.155 1.857 -3.637 0.00 0.00 +0.208 C ATOM 4 O LIG 1 1.044 1.073 -3.490 0.00 0.00 -0.331 OA ATOM 5 C LIG 1 -0.346 2.276 -5.116 0.00 0.00 +0.066 C ATOM 6 C LIG 1 -1.039 -0.709 -1.476 0.00 0.00 +0.028 C ATOM 7 C LIG 1 0.309 -1.621 -1.239 0.00 0.00 +0.014 C ATOM 8 C LIG 1 0.988 -1.595 0.180 0.00 0.00 +0.006 C ATOM 9 C LIG 1 1.181 -0.122 0.889 0.00 0.00 +0.012 C ATOM 10 C LIG 1 1.372 -0.136 2.469 0.00 0.00 +0.012 C ATOM 11 C LIG 1 0.320 -1.115 3.233 0.00 0.00 -0.042 C ATOM 12 C LIG 1 -0.113 -2.204 2.446 0.00 0.00 +0.022 C ATOM 13 C LIG 1 -0.472 -0.578 4.131 0.00 0.00 +0.029 C ATOM 14 C LIG 1 -0.690 0.750 4.681 0.00 0.00 +0.172 C ATOM 15 O LIG 1 -1.505 1.046 5.536 0.00 0.00 -0.291 OA ATOM 16 C LIG 1 0.233 1.658 4.033 0.00 0.00 +0.069 C ATOM 17 C LIG 1 1.114 1.214 3.074 0.00 0.00 +0.011 C ATOM 18 C LIG 1 2.808 -0.637 2.828 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -0.008 0.632 0.471 0.00 0.00 -0.004 C ATOM 20 C LIG 1 0.202 -2.389 1.139 0.00 0.00 -0.000 C ATOM 21 C LIG 1 1.179 -1.023 -2.263 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -0.917 0.385 -0.503 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -2.328 -1.538 -1.218 0.00 0.00 +0.003 C ATOM 24 C LIG 1 0.568 -0.188 -3.216 0.00 0.00 +0.149 C ENDROOT BRANCH 3 25 ATOM 25 C LIG 1 -0.008 3.093 -2.807 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.095 3.630 -2.310 0.00 0.00 +0.000 A ATOM 27 C LIG 1 1.204 4.664 -1.385 0.00 0.00 -0.000 A ATOM 28 C LIG 1 0.184 5.156 -0.963 0.00 0.00 -0.000 A ATOM 29 C LIG 1 -1.067 4.713 -1.378 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -1.119 3.811 -2.183 0.00 0.00 +0.000 A ENDBRANCH 3 25 BRANCH 1 32 ATOM 31 C LIG 1 -2.932 -0.842 -4.537 0.00 0.00 +0.075 C ATOM 32 C LIG 1 -1.512 -1.083 -4.021 0.00 0.00 +0.178 C ATOM 33 O LIG 1 -0.990 -2.034 -4.575 0.00 0.00 -0.293 OA ENDBRANCH 1 32 TORSDOF 2 ENDMDL MODEL 261 REMARK Name = DCSD000267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.872 -0.832 -0.631 0.00 0.00 -0.325 OA ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 4.047 -1.692 -3.985 0.00 0.00 +0.223 C ATOM 3 O LIG 1 3.487 -1.845 -2.683 0.00 0.00 -0.319 OA ATOM 4 C LIG 1 3.417 -0.630 -1.931 0.00 0.00 +0.270 C ATOM 5 C LIG 1 2.595 0.428 -2.670 0.00 0.00 +0.238 C ATOM 6 C LIG 1 3.101 0.625 -4.102 0.00 0.00 +0.190 C ATOM 7 C LIG 1 3.229 -0.718 -4.843 0.00 0.00 +0.072 C ATOM 8 C LIG 1 3.853 -0.515 -6.229 0.00 0.00 +0.006 C BRANCH 2 9 ATOM 9 C LIG 1 3.990 -3.072 -4.611 0.00 0.00 +0.392 C ATOM 10 O LIG 1 5.115 -3.569 -4.899 0.00 0.00 -0.243 OA ATOM 11 O LIG 1 2.831 -3.547 -4.763 0.00 0.00 -0.243 OA ENDBRANCH 2 9 BRANCH 5 12 ATOM 12 O LIG 1 1.235 -0.010 -2.721 0.00 0.00 -0.215 OA ATOM 13 H LIG 1 0.742 0.688 -3.176 0.00 0.00 +0.000 HD ENDBRANCH 5 12 BRANCH 6 14 ATOM 14 O LIG 1 4.358 1.296 -4.085 0.00 0.00 -0.220 OA ATOM 15 H LIG 1 4.220 2.130 -3.609 0.00 0.00 +0.000 HD ENDBRANCH 6 14 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 C LIG 1 3.620 -1.791 0.102 0.00 0.00 +0.189 C ATOM 17 C LIG 1 4.187 -1.125 1.360 0.00 0.00 +0.217 C ATOM 18 C LIG 1 4.770 -2.165 2.315 0.00 0.00 +0.240 C ATOM 19 C LIG 1 3.728 -3.248 2.596 0.00 0.00 +0.270 C ATOM 20 O LIG 1 3.327 -3.864 1.371 0.00 0.00 -0.317 OA ATOM 21 C LIG 1 2.696 -2.949 0.480 0.00 0.00 +0.250 C BRANCH 21 22 ATOM 22 C LIG 1 2.407 -3.725 -0.788 0.00 0.00 +0.394 C ATOM 23 O LIG 1 1.184 -3.809 -1.091 0.00 0.00 -0.243 OA ATOM 24 O LIG 1 3.422 -4.188 -1.380 0.00 0.00 -0.243 OA ENDBRANCH 21 22 BRANCH 17 25 ATOM 25 O LIG 1 5.189 -0.186 0.981 0.00 0.00 -0.217 OA ATOM 26 H LIG 1 5.875 -0.688 0.513 0.00 0.00 +0.000 HD ENDBRANCH 17 25 BRANCH 18 27 ATOM 27 O LIG 1 5.117 -1.521 3.545 0.00 0.00 -0.215 OA ATOM 28 H LIG 1 5.481 -2.211 4.118 0.00 0.00 +0.000 HD ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 O LIG 1 2.612 -2.648 3.246 0.00 0.00 -0.326 OA ATOM 30 C LIG 1 1.832 -3.614 3.935 0.00 0.00 +0.177 C ENDBRANCH 19 29 ENDBRANCH 1 16 TORSDOF 9 ENDMDL MODEL 262 REMARK Name = DCSD000268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.791 -0.381 -1.588 0.00 0.00 +0.130 C ATOM 2 N LIG 1 0.872 -1.744 -1.483 0.00 0.00 -0.145 NA ATOM 3 N LIG 1 0.381 -2.107 -0.376 0.00 0.00 -0.128 NA ATOM 4 C LIG 1 -0.037 -0.974 0.275 0.00 0.00 +0.191 C ATOM 5 N LIG 1 -0.594 -0.907 1.433 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -0.912 0.378 1.843 0.00 0.00 +0.203 C ATOM 7 N LIG 1 -0.713 1.495 1.198 0.00 0.00 -0.185 NA ATOM 8 C LIG 1 -0.121 1.520 -0.053 0.00 0.00 +0.285 C ATOM 9 O LIG 1 0.096 2.527 -0.715 0.00 0.00 -0.265 OA ATOM 10 C LIG 1 0.235 0.192 -0.533 0.00 0.00 +0.116 C ENDROOT TORSDOF 0 ENDMDL MODEL 263 REMARK Name = DCSD000269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.062 -2.190 -2.290 0.00 0.00 -0.210 N ATOM 2 H LIG 1 -1.584 -1.824 -3.092 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.558 -3.452 -2.330 0.00 0.00 +0.192 C ATOM 4 S LIG 1 -2.373 -4.386 -3.705 0.00 0.00 -0.014 S BRANCH 3 5 ATOM 5 N LIG 1 -3.209 -3.935 -1.228 0.00 0.00 -0.102 N ATOM 6 H LIG 1 -3.594 -4.874 -1.221 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 -3.336 -3.390 -0.383 0.00 0.00 +0.000 HD ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -2.165 -1.274 -1.136 0.00 0.00 +0.140 C BRANCH 8 10 ATOM 9 C LIG 1 -0.477 0.542 -0.812 0.00 0.00 -0.003 C ATOM 10 C LIG 1 -1.506 0.019 -1.489 0.00 0.00 -0.003 C ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 264 REMARK Name = DCSD000270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.347 -0.790 1.610 0.00 0.00 +0.078 C ATOM 2 N LIG 1 1.211 -1.577 1.057 0.00 0.00 -0.262 NA ATOM 3 C LIG 1 2.047 -1.079 -0.036 0.00 0.00 +0.191 C ATOM 4 C LIG 1 1.279 -0.870 -1.330 0.00 0.00 +0.172 C ATOM 5 N LIG 1 0.039 -0.124 -1.168 0.00 0.00 -0.279 N ATOM 6 C LIG 1 -0.884 -0.868 -1.630 0.00 0.00 +0.147 C ATOM 7 N LIG 1 -0.444 -2.067 -2.137 0.00 0.00 -0.133 NA ATOM 8 C LIG 1 -2.335 -0.550 -1.542 0.00 0.00 +0.074 C ATOM 9 C LIG 1 -0.136 0.883 -0.216 0.00 0.00 +0.068 A ATOM 10 C LIG 1 -0.479 2.170 -0.639 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -0.611 3.188 0.305 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -0.399 2.923 1.659 0.00 0.00 +0.058 A ATOM 13 CL LIG 1 -0.557 4.191 2.813 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -0.064 1.635 2.083 0.00 0.00 +0.014 A ATOM 15 N LIG 1 0.803 -2.145 -1.918 0.00 0.00 -0.131 NA ATOM 16 C LIG 1 0.061 0.604 1.147 0.00 0.00 +0.034 A ENDROOT BRANCH 1 20 ATOM 17 C LIG 1 -1.902 -2.347 4.903 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -0.595 -2.783 4.683 0.00 0.00 +0.000 A ATOM 19 C LIG 1 0.138 -2.275 3.610 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -0.436 -1.332 2.757 0.00 0.00 +0.017 A ATOM 21 C LIG 1 -1.743 -0.897 2.977 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.476 -1.405 4.050 0.00 0.00 +0.000 A ENDBRANCH 1 20 TORSDOF 1 ENDMDL MODEL 265 REMARK Name = DCSD000271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.157 -3.470 3.686 0.00 0.00 +0.005 A ATOM 2 C LIG 1 1.889 -3.770 4.835 0.00 0.00 +0.035 A ATOM 3 BR LIG 1 1.923 -5.540 5.497 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 2.593 -2.763 5.496 0.00 0.00 +0.015 A ATOM 5 C LIG 1 2.566 -1.457 5.008 0.00 0.00 +0.051 A ATOM 6 BR LIG 1 3.544 -0.129 5.949 0.00 0.00 -0.048 Br ATOM 7 C LIG 1 1.834 -1.157 3.858 0.00 0.00 +0.093 A ATOM 8 C LIG 1 1.130 -2.163 3.197 0.00 0.00 +0.013 A ENDROOT BRANCH 7 9 ATOM 9 N LIG 1 1.798 0.162 3.349 0.00 0.00 -0.128 N ATOM 10 H LIG 1 2.341 0.869 3.798 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 1.306 0.339 2.498 0.00 0.00 +0.000 HD ENDBRANCH 7 9 BRANCH 8 12 ATOM 12 C LIG 1 0.335 -1.873 1.958 0.00 0.00 +0.116 C BRANCH 12 13 ATOM 13 N LIG 1 -0.912 -1.190 2.259 0.00 0.00 -0.215 NA ATOM 14 H LIG 1 -1.480 -1.770 2.870 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 -1.653 -0.928 1.048 0.00 0.00 +0.073 C ATOM 16 C LIG 1 -1.034 0.240 0.276 0.00 0.00 +0.020 C ATOM 17 C LIG 1 -1.834 0.568 -0.985 0.00 0.00 +0.034 C ATOM 18 C LIG 1 -3.312 0.814 -0.683 0.00 0.00 +0.152 C ATOM 19 C LIG 1 -3.926 -0.343 0.106 0.00 0.00 +0.034 C ATOM 20 C LIG 1 -3.126 -0.669 1.367 0.00 0.00 +0.020 C BRANCH 18 21 ATOM 21 O LIG 1 -3.431 2.024 0.063 0.00 0.00 -0.223 OA ATOM 22 H LIG 1 -4.379 2.171 0.205 0.00 0.00 +0.000 HD ENDBRANCH 18 21 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 8 12 TORSDOF 5 ENDMDL MODEL 266 REMARK Name = DCSD000272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.537 -2.986 2.641 0.00 0.00 +0.189 C ATOM 2 O LIG 1 0.491 -3.587 2.949 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -3.617 -3.632 0.545 0.00 0.00 +0.001 A ATOM 4 C LIG 1 -3.349 -4.907 0.047 0.00 0.00 +0.011 A ATOM 5 C LIG 1 -2.164 -5.556 0.394 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -1.834 -7.129 -0.221 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 -1.248 -4.931 1.240 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -1.516 -3.656 1.738 0.00 0.00 +0.037 A ATOM 9 C LIG 1 -2.701 -3.006 1.391 0.00 0.00 +0.003 A ENDBRANCH 1 8 BRANCH 1 10 ATOM 10 C LIG 1 -0.844 -1.594 3.177 0.00 0.00 +0.134 C ATOM 11 C LIG 1 -1.502 -1.674 4.545 0.00 0.00 +0.027 C BRANCH 10 12 ATOM 12 N LIG 1 0.431 -0.889 3.249 0.00 0.00 -0.214 NA ATOM 13 H LIG 1 1.149 -1.534 3.584 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 0.816 -0.371 1.949 0.00 0.00 +0.060 C ATOM 15 C LIG 1 2.154 0.367 2.073 0.00 0.00 +0.018 C ATOM 16 C LIG 1 -0.266 0.596 1.455 0.00 0.00 +0.018 C ATOM 17 C LIG 1 0.962 -1.535 0.962 0.00 0.00 +0.018 C ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 267 REMARK Name = DCSD000273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.654 0.016 -1.728 0.00 0.00 +0.127 C ATOM 2 C LIG 1 1.908 1.325 -2.056 0.00 0.00 +0.170 C ATOM 3 C LIG 1 2.329 1.881 -3.421 0.00 0.00 +0.209 C ATOM 4 C LIG 1 3.856 2.032 -3.513 0.00 0.00 +0.168 C ATOM 5 C LIG 1 4.622 0.744 -3.175 0.00 0.00 +0.123 C ATOM 6 C LIG 1 4.181 0.189 -1.813 0.00 0.00 +0.046 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 2.177 -2.380 -2.178 0.00 0.00 +0.272 C ATOM 8 O LIG 1 2.492 -2.780 -1.059 0.00 0.00 -0.271 OA ATOM 9 N LIG 1 2.222 -1.058 -2.592 0.00 0.00 -0.202 N ATOM 10 H LIG 1 1.938 -0.836 -3.541 0.00 0.00 +0.000 HD BRANCH 7 11 ATOM 11 C LIG 1 1.662 -3.317 -3.264 0.00 0.00 +0.231 C BRANCH 11 12 ATOM 12 O LIG 1 1.560 -4.633 -2.746 0.00 0.00 -0.213 OA ATOM 13 H LIG 1 0.938 -4.597 -2.000 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 2.560 -3.327 -4.507 0.00 0.00 +0.063 C BRANCH 14 15 ATOM 15 C LIG 1 3.998 -3.772 -4.217 0.00 0.00 +0.112 C BRANCH 15 16 ATOM 16 N LIG 1 4.806 -3.748 -5.433 0.00 0.00 -0.131 NA ATOM 17 H LIG 1 5.793 -3.639 -5.338 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 4.380 -4.041 -6.285 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 5 19 ATOM 19 N LIG 1 6.074 0.953 -3.180 0.00 0.00 -0.130 NA ATOM 20 H LIG 1 6.635 0.312 -2.669 0.00 0.00 +0.000 HD ATOM 21 H LIG 1 6.447 1.589 -3.847 0.00 0.00 +0.000 HD ENDBRANCH 5 19 BRANCH 3 22 ATOM 22 O LIG 1 1.697 3.140 -3.640 0.00 0.00 -0.218 OA ATOM 23 H LIG 1 2.023 3.736 -2.949 0.00 0.00 +0.000 HD ENDBRANCH 3 22 BRANCH 4 24 ATOM 24 O LIG 1 4.239 2.503 -4.803 0.00 0.00 -0.327 OA BRANCH 24 25 ATOM 25 C LIG 1 4.878 3.768 -4.724 0.00 0.00 +0.270 C ATOM 26 O LIG 1 3.993 4.719 -4.136 0.00 0.00 -0.327 OA ATOM 27 C LIG 1 4.581 6.016 -4.018 0.00 0.00 +0.170 C ATOM 28 C LIG 1 4.920 6.573 -5.404 0.00 0.00 +0.213 C ATOM 29 C LIG 1 5.825 5.607 -6.170 0.00 0.00 +0.220 C ATOM 30 C LIG 1 5.263 4.186 -6.143 0.00 0.00 +0.241 C BRANCH 28 31 ATOM 31 O LIG 1 5.603 7.819 -5.286 0.00 0.00 -0.218 OA ATOM 32 H LIG 1 6.423 7.640 -4.801 0.00 0.00 +0.000 HD ENDBRANCH 28 31 BRANCH 29 33 ATOM 33 O LIG 1 5.918 6.050 -7.525 0.00 0.00 -0.217 OA ATOM 34 H LIG 1 5.015 6.043 -7.876 0.00 0.00 +0.000 HD ENDBRANCH 29 33 BRANCH 30 35 ATOM 35 O LIG 1 6.261 3.299 -6.647 0.00 0.00 -0.215 OA ATOM 36 H LIG 1 7.029 3.389 -6.061 0.00 0.00 +0.000 HD ENDBRANCH 30 35 BRANCH 27 37 ATOM 37 C LIG 1 3.583 6.896 -3.271 0.00 0.00 +0.141 C BRANCH 37 38 ATOM 38 N LIG 1 3.297 6.329 -1.996 0.00 0.00 -0.129 NA ATOM 39 H LIG 1 2.945 6.918 -1.249 0.00 0.00 +0.000 HD ATOM 40 H LIG 1 3.248 5.321 -1.891 0.00 0.00 +0.000 HD ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 2 41 ATOM 41 O LIG 1 0.502 1.075 -2.070 0.00 0.00 -0.327 OA BRANCH 41 42 ATOM 42 C LIG 1 -0.064 1.232 -0.773 0.00 0.00 +0.268 C ATOM 43 O LIG 1 -0.432 2.589 -0.507 0.00 0.00 -0.326 OA ATOM 44 C LIG 1 -1.505 3.077 -1.317 0.00 0.00 +0.182 C ATOM 45 C LIG 1 -2.764 2.232 -1.091 0.00 0.00 +0.202 C ATOM 46 C LIG 1 -2.505 0.740 -1.368 0.00 0.00 +0.160 C ATOM 47 C LIG 1 -1.256 0.282 -0.597 0.00 0.00 +0.228 C BRANCH 46 48 ATOM 48 N LIG 1 -2.347 0.467 -2.800 0.00 0.00 -0.127 NA ATOM 49 H LIG 1 -1.864 -0.361 -3.063 0.00 0.00 +0.000 HD ATOM 50 H LIG 1 -2.893 1.001 -3.436 0.00 0.00 +0.000 HD ENDBRANCH 46 48 BRANCH 47 51 ATOM 51 O LIG 1 -1.566 0.230 0.798 0.00 0.00 -0.216 OA ATOM 52 H LIG 1 -2.290 -0.406 0.892 0.00 0.00 +0.000 HD ENDBRANCH 47 51 BRANCH 45 53 ATOM 53 O LIG 1 -3.834 2.713 -1.897 0.00 0.00 -0.219 OA ATOM 54 H LIG 1 -4.615 2.186 -1.664 0.00 0.00 +0.000 HD ENDBRANCH 45 53 BRANCH 44 55 ATOM 55 C LIG 1 -1.732 4.537 -0.935 0.00 0.00 +0.214 C BRANCH 55 56 ATOM 56 O LIG 1 -0.531 5.253 -1.158 0.00 0.00 -0.218 OA ATOM 57 H LIG 1 -0.699 6.178 -0.908 0.00 0.00 +0.000 HD ENDBRANCH 55 56 ENDBRANCH 44 55 ENDBRANCH 41 42 ENDBRANCH 2 41 TORSDOF 22 ENDMDL MODEL 268 REMARK Name = DCSD000274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.654 0.016 -1.728 0.00 0.00 +0.107 C ATOM 2 C LIG 1 1.908 1.325 -2.056 0.00 0.00 +0.150 C ATOM 3 C LIG 1 2.329 1.881 -3.421 0.00 0.00 +0.096 C ATOM 4 C LIG 1 3.856 2.032 -3.513 0.00 0.00 +0.148 C ATOM 5 C LIG 1 4.622 0.744 -3.175 0.00 0.00 +0.390 C ATOM 6 C LIG 1 4.181 0.189 -1.813 0.00 0.00 +0.199 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 2.177 -2.380 -2.178 0.00 0.00 +0.272 C ATOM 8 O LIG 1 2.492 -2.780 -1.059 0.00 0.00 -0.271 OA ATOM 9 N LIG 1 2.222 -1.058 -2.592 0.00 0.00 -0.202 N ATOM 10 H LIG 1 1.938 -0.836 -3.541 0.00 0.00 -0.020 HD BRANCH 7 11 ATOM 11 C LIG 1 1.662 -3.317 -3.264 0.00 0.00 +0.231 C BRANCH 11 12 ATOM 12 O LIG 1 1.560 -4.633 -2.746 0.00 0.00 -0.213 OA ATOM 13 H LIG 1 0.938 -4.597 -2.000 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 2.560 -3.327 -4.507 0.00 0.00 +0.063 C BRANCH 14 15 ATOM 15 C LIG 1 3.998 -3.772 -4.217 0.00 0.00 +0.112 C BRANCH 15 16 ATOM 16 N LIG 1 4.806 -3.748 -5.433 0.00 0.00 -0.131 NA ATOM 17 H LIG 1 5.793 -3.639 -5.338 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 4.380 -4.041 -6.285 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 5 19 ATOM 19 N LIG 1 6.074 0.953 -3.180 0.00 0.00 -0.130 NA ATOM 20 H LIG 1 6.635 0.312 -2.669 0.00 0.00 +0.000 HD ATOM 21 H LIG 1 6.447 1.589 -3.847 0.00 0.00 +0.000 HD ENDBRANCH 5 19 BRANCH 3 22 ATOM 22 O LIG 1 1.697 3.140 -3.640 0.00 0.00 -0.218 OA ATOM 23 H LIG 1 2.023 3.736 -2.949 0.00 0.00 -0.113 HD ENDBRANCH 3 22 BRANCH 4 24 ATOM 24 O LIG 1 4.239 2.503 -4.803 0.00 0.00 -0.327 OA BRANCH 24 25 ATOM 25 C LIG 1 4.878 3.768 -4.724 0.00 0.00 +0.270 C ATOM 26 O LIG 1 3.993 4.719 -4.136 0.00 0.00 -0.327 OA ATOM 27 C LIG 1 4.581 6.016 -4.018 0.00 0.00 +0.170 C ATOM 28 C LIG 1 4.920 6.573 -5.404 0.00 0.00 +0.213 C ATOM 29 C LIG 1 5.825 5.607 -6.170 0.00 0.00 +0.220 C ATOM 30 C LIG 1 5.263 4.186 -6.143 0.00 0.00 +0.241 C BRANCH 28 31 ATOM 31 O LIG 1 5.603 7.819 -5.286 0.00 0.00 -0.218 OA ATOM 32 H LIG 1 6.423 7.640 -4.801 0.00 0.00 +0.000 HD ENDBRANCH 28 31 BRANCH 29 33 ATOM 33 O LIG 1 5.918 6.050 -7.525 0.00 0.00 -0.217 OA ATOM 34 H LIG 1 5.015 6.043 -7.876 0.00 0.00 +0.000 HD ENDBRANCH 29 33 BRANCH 30 35 ATOM 35 O LIG 1 6.261 3.299 -6.647 0.00 0.00 -0.215 OA ATOM 36 H LIG 1 7.029 3.389 -6.061 0.00 0.00 +0.000 HD ENDBRANCH 30 35 BRANCH 27 37 ATOM 37 C LIG 1 3.583 6.896 -3.271 0.00 0.00 +0.141 C BRANCH 37 38 ATOM 38 N LIG 1 3.297 6.329 -1.996 0.00 0.00 -0.129 NA ATOM 39 H LIG 1 2.945 6.918 -1.249 0.00 0.00 +0.000 HD ATOM 40 H LIG 1 3.248 5.321 -1.891 0.00 0.00 +0.000 HD ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 2 41 ATOM 41 O LIG 1 0.502 1.075 -2.070 0.00 0.00 -0.327 OA BRANCH 41 42 ATOM 42 C LIG 1 -0.064 1.232 -0.773 0.00 0.00 +0.155 C ATOM 43 O LIG 1 -0.432 2.589 -0.507 0.00 0.00 -0.326 OA ATOM 44 C LIG 1 -1.505 3.077 -1.317 0.00 0.00 +0.182 C ATOM 45 C LIG 1 -2.764 2.232 -1.091 0.00 0.00 +0.202 C ATOM 46 C LIG 1 -2.505 0.740 -1.368 0.00 0.00 +0.160 C ATOM 47 C LIG 1 -1.256 0.282 -0.597 0.00 0.00 +0.228 C BRANCH 46 48 ATOM 48 N LIG 1 -2.347 0.467 -2.800 0.00 0.00 -0.127 NA ATOM 49 H LIG 1 -1.864 -0.361 -3.063 0.00 0.00 +0.000 HD ATOM 50 H LIG 1 -2.893 1.001 -3.436 0.00 0.00 +0.000 HD ENDBRANCH 46 48 BRANCH 47 51 ATOM 51 O LIG 1 -1.566 0.230 0.798 0.00 0.00 -0.216 OA ATOM 52 H LIG 1 -2.290 -0.406 0.892 0.00 0.00 +0.000 HD ENDBRANCH 47 51 BRANCH 45 53 ATOM 53 O LIG 1 -3.834 2.713 -1.897 0.00 0.00 -0.219 OA ATOM 54 H LIG 1 -4.615 2.186 -1.664 0.00 0.00 +0.000 HD ENDBRANCH 45 53 BRANCH 44 55 ATOM 55 C LIG 1 -1.732 4.537 -0.935 0.00 0.00 +0.214 C BRANCH 55 56 ATOM 56 O LIG 1 -0.531 5.253 -1.158 0.00 0.00 -0.218 OA ATOM 57 H LIG 1 -0.699 6.178 -0.908 0.00 0.00 +0.000 HD ENDBRANCH 55 56 ENDBRANCH 44 55 ENDBRANCH 41 42 ENDBRANCH 2 41 TORSDOF 22 ENDMDL MODEL 269 REMARK Name = DCSD000275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.012 0.691 -0.905 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.469 -0.586 -0.981 0.00 0.00 -0.126 NA ATOM 3 N LIG 1 0.279 -1.047 0.285 0.00 0.00 -0.046 N ATOM 4 H LIG 1 0.532 -1.994 0.536 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 -0.298 -0.085 1.193 0.00 0.00 -0.136 N ATOM 6 C LIG 1 -0.462 1.027 0.407 0.00 0.00 +0.141 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.617 -0.266 2.571 0.00 0.00 +0.020 N ATOM 8 H LIG 1 0.042 -0.929 3.003 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.510 0.624 3.079 0.00 0.00 +0.000 HD ENDBRANCH 5 7 TORSDOF 1 ENDMDL MODEL 270 REMARK Name = DCSD000276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.161 1.196 -1.155 0.00 0.00 +0.082 C ATOM 2 C LIG 1 3.576 1.639 -1.540 0.00 0.00 +0.075 C ATOM 3 C LIG 1 4.597 0.754 -1.598 0.00 0.00 +0.080 C ATOM 4 N LIG 1 4.375 -0.571 -1.257 0.00 0.00 -0.219 N ATOM 5 H LIG 1 5.165 -1.205 -1.303 0.00 0.00 -0.140 HD ATOM 6 C LIG 1 3.181 -1.069 -0.762 0.00 0.00 +0.051 C ATOM 7 C LIG 1 3.215 -2.519 -0.363 0.00 0.00 +0.212 C ATOM 8 C LIG 1 2.104 -0.256 -0.670 0.00 0.00 +0.073 C ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 1.765 3.009 2.135 0.00 0.00 +0.136 A ATOM 10 C LIG 1 2.253 2.172 1.131 0.00 0.00 -0.142 A ATOM 11 C LIG 1 1.605 2.110 -0.102 0.00 0.00 -0.003 A ATOM 12 C LIG 1 0.468 2.885 -0.332 0.00 0.00 +0.054 A ATOM 13 CL LIG 1 -0.360 2.836 -1.846 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 -0.020 3.722 0.671 0.00 0.00 +0.032 A ATOM 15 C LIG 1 0.628 3.784 1.905 0.00 0.00 +0.001 A ENDBRANCH 1 11 BRANCH 2 16 ATOM 16 C LIG 1 3.772 3.077 -1.788 0.00 0.00 +0.339 C ATOM 17 O LIG 1 4.515 3.776 -1.124 0.00 0.00 -0.245 OA BRANCH 16 18 ATOM 18 O LIG 1 3.001 3.437 -2.843 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 3.083 4.818 -3.210 0.00 0.00 +0.209 C ATOM 20 C LIG 1 2.175 5.068 -4.395 0.00 0.00 +0.051 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 2 16 BRANCH 8 21 ATOM 21 C LIG 1 0.840 -0.697 -0.059 0.00 0.00 +0.339 C ATOM 22 O LIG 1 0.749 -1.070 1.096 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 O LIG 1 -0.141 -0.605 -0.990 0.00 0.00 -0.442 OA ATOM 24 C LIG 1 -1.441 -1.001 -0.543 0.00 0.00 +0.256 C ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 3 25 ATOM 25 C LIG 1 6.008 1.075 -2.012 0.00 0.00 +0.144 C BRANCH 25 26 ATOM 26 O LIG 1 6.892 0.769 -0.953 0.00 0.00 -0.346 OA BRANCH 26 27 ATOM 27 C LIG 1 8.245 1.056 -1.294 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 9.145 0.702 -0.124 0.00 0.00 +0.141 C BRANCH 28 29 ATOM 29 N LIG 1 10.557 0.963 -0.487 0.00 0.00 -0.129 NA ATOM 30 H LIG 1 10.738 1.765 -1.033 0.00 0.00 +0.000 HD ATOM 31 H LIG 1 11.247 0.449 -0.002 0.00 0.00 +0.000 HD ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 11 ENDMDL MODEL 271 REMARK Name = DCSD000277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.910 6.691 -0.690 0.00 0.00 +0.070 A ATOM 2 C LIG 1 -1.125 6.571 0.458 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.938 7.672 1.293 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.534 8.894 0.980 0.00 0.00 +0.193 A ATOM 5 C LIG 1 -2.318 9.014 -0.167 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.506 7.913 -1.002 0.00 0.00 +0.020 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 -2.099 5.582 -1.531 0.00 0.00 -0.212 N ATOM 8 H LIG 1 -2.987 5.579 -2.020 0.00 0.00 +0.000 HD BRANCH 7 11 ATOM 9 C LIG 1 -3.234 3.028 -2.237 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -1.844 3.221 -2.175 0.00 0.00 +0.033 A ATOM 11 C LIG 1 -1.289 4.461 -1.833 0.00 0.00 +0.073 A ATOM 12 C LIG 1 0.088 4.619 -1.780 0.00 0.00 +0.037 A ATOM 13 C LIG 1 0.868 3.520 -2.075 0.00 0.00 +0.100 A ATOM 14 N LIG 1 0.373 2.306 -2.410 0.00 0.00 -0.244 NA ATOM 15 C LIG 1 -0.964 2.156 -2.460 0.00 0.00 +0.083 A ATOM 16 C LIG 1 -1.515 0.924 -2.800 0.00 0.00 +0.030 A ATOM 17 C LIG 1 -2.898 0.732 -2.862 0.00 0.00 +0.059 A ATOM 18 CL LIG 1 -3.534 -0.809 -3.289 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 -3.759 1.785 -2.580 0.00 0.00 +0.011 A ENDBRANCH 7 11 ENDBRANCH 1 7 BRANCH 4 20 ATOM 20 O LIG 1 -1.361 9.980 1.785 0.00 0.00 -0.287 OA ATOM 21 H LIG 1 -1.841 10.743 1.425 0.00 0.00 +0.000 HD ENDBRANCH 4 20 BRANCH 3 22 ATOM 22 C LIG 1 -0.096 7.526 2.517 0.00 0.00 +0.102 C BRANCH 22 23 ATOM 23 N LIG 1 1.203 8.129 2.363 0.00 0.00 -0.269 NA BRANCH 23 24 ATOM 24 C LIG 1 1.990 8.024 3.600 0.00 0.00 +0.072 C ATOM 25 C LIG 1 1.304 8.708 4.734 0.00 0.00 +0.019 C ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 1.946 7.517 1.252 0.00 0.00 +0.072 C ATOM 27 C LIG 1 3.290 8.144 1.095 0.00 0.00 +0.019 C ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 7 ENDMDL MODEL 272 REMARK Name = DCSD000278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.771 1.209 -1.566 0.00 0.00 +0.004 A ATOM 2 C LIG 1 3.039 0.434 -0.662 0.00 0.00 +0.050 A ATOM 3 C LIG 1 1.655 0.600 -0.525 0.00 0.00 +0.227 A ATOM 4 N LIG 1 0.971 -0.268 0.339 0.00 0.00 -0.037 NA ATOM 5 C LIG 1 -0.030 0.093 1.098 0.00 0.00 +0.327 C ATOM 6 C LIG 1 -0.600 1.472 1.139 0.00 0.00 +0.117 A ATOM 7 C LIG 1 -0.742 2.230 -0.026 0.00 0.00 +0.153 A ATOM 8 O LIG 1 -0.330 1.774 -1.254 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 -1.357 3.485 0.013 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -1.801 4.002 1.228 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -1.640 3.263 2.399 0.00 0.00 +0.058 A ATOM 12 CL LIG 1 -2.168 3.915 3.902 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -1.046 2.000 2.357 0.00 0.00 +0.022 A ATOM 14 C LIG 1 1.026 1.562 -1.322 0.00 0.00 +0.188 A ATOM 15 C LIG 1 1.747 2.327 -2.244 0.00 0.00 +0.041 A ATOM 16 C LIG 1 3.124 2.153 -2.359 0.00 0.00 +0.003 A ENDROOT BRANCH 5 17 ATOM 17 N LIG 1 -0.593 -0.807 1.882 0.00 0.00 -0.188 N ATOM 18 C LIG 1 0.201 -1.670 2.756 0.00 0.00 +0.221 C ATOM 19 C LIG 1 -0.490 -1.824 4.111 0.00 0.00 +0.140 C ATOM 20 N LIG 1 -1.876 -2.278 3.965 0.00 0.00 -0.209 NA ATOM 21 H LIG 1 -2.306 -2.327 4.888 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 -2.631 -1.330 3.141 0.00 0.00 +0.140 C ATOM 23 C LIG 1 -2.007 -1.161 1.756 0.00 0.00 +0.221 C ENDBRANCH 5 17 TORSDOF 1 ENDMDL MODEL 273 REMARK Name = DCSD000279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.619 -3.651 4.320 0.00 0.00 +0.264 C ATOM 2 O LIG 1 5.107 -2.716 4.952 0.00 0.00 -0.271 OA ATOM 3 N LIG 1 3.320 -3.718 3.862 0.00 0.00 -0.194 N ATOM 4 H LIG 1 2.996 -4.523 3.347 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 CA LIG 1 2.347 -2.652 4.085 0.00 0.00 +0.200 C ATOM 6 C LIG 1 2.565 -1.401 3.217 0.00 0.00 +0.153 C ATOM 7 S LIG 1 2.233 0.207 4.028 0.00 0.00 -0.118 S ATOM 8 C LIG 1 0.518 0.368 3.321 0.00 0.00 +0.068 C ATOM 9 C LIG 1 -0.476 0.040 4.448 0.00 0.00 +0.013 C ATOM 10 C LIG 1 0.301 1.819 2.879 0.00 0.00 +0.013 C ATOM 11 CA LIG 1 0.415 -0.665 2.171 0.00 0.00 +0.189 C ATOM 12 N LIG 1 1.318 -1.739 2.533 0.00 0.00 -0.259 N ATOM 13 C LIG 1 1.032 -2.828 3.301 0.00 0.00 +0.249 C ATOM 14 O LIG 1 0.059 -3.542 3.385 0.00 0.00 -0.273 OA BRANCH 11 15 ATOM 15 C LIG 1 0.800 -0.111 0.809 0.00 0.00 +0.383 C ATOM 16 OXT LIG 1 -0.086 -0.235 -0.083 0.00 0.00 -0.244 OA ATOM 17 O LIG 1 1.951 0.403 0.741 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 18 ATOM 18 CA LIG 1 5.425 -4.876 3.902 0.00 0.00 +0.192 C BRANCH 18 20 ATOM 19 C LIG 1 5.843 -5.533 1.509 0.00 0.00 +0.001 A ATOM 20 C LIG 1 6.110 -4.670 2.572 0.00 0.00 +0.004 A ATOM 21 C LIG 1 7.010 -3.617 2.407 0.00 0.00 +0.001 A ATOM 22 C LIG 1 7.643 -3.427 1.178 0.00 0.00 +0.042 A ATOM 23 C LIG 1 7.376 -4.290 0.115 0.00 0.00 +0.196 A ATOM 24 C LIG 1 6.477 -5.343 0.281 0.00 0.00 +0.042 A BRANCH 23 25 ATOM 25 O LIG 1 7.995 -4.105 -1.083 0.00 0.00 -0.287 OA ATOM 26 H LIG 1 8.587 -3.337 -1.041 0.00 0.00 +0.000 HD ENDBRANCH 23 25 ENDBRANCH 18 20 BRANCH 18 27 ATOM 27 N LIG 1 6.367 -5.175 4.953 0.00 0.00 -0.118 NA ATOM 28 H1 LIG 1 6.109 -4.986 5.906 0.00 0.00 +0.000 HD ATOM 29 H2 LIG 1 7.167 -5.745 4.741 0.00 0.00 +0.000 HD ENDBRANCH 18 27 ENDBRANCH 1 18 TORSDOF 6 ENDMDL MODEL 274 REMARK Name = DCSD000280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -0.407 -3.526 3.932 0.00 0.00 +0.520 C ATOM 2 N UNK A 1 0.009 -3.829 5.230 0.00 0.00 +0.134 N ATOM 3 H UNK A 1 0.134 -3.109 5.937 0.00 0.00 +0.000 HD ATOM 4 H UNK A 1 0.201 -4.789 5.506 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 N UNK A 1 -0.569 -4.540 2.981 0.00 0.00 -0.088 N ATOM 6 H UNK A 1 -0.877 -4.290 2.045 0.00 0.00 +0.000 HD BRANCH 5 7 ATOM 7 C UNK A 1 -0.319 -5.948 3.289 0.00 0.00 +0.220 C BRANCH 7 8 ATOM 8 C UNK A 1 -0.637 -6.867 2.114 0.00 0.00 +0.049 C BRANCH 8 9 ATOM 9 C UNK A 1 -2.100 -6.756 1.660 0.00 0.00 +0.037 C BRANCH 9 10 ATOM 10 C UNK A 1 -2.404 -7.637 0.442 0.00 0.00 +0.201 C BRANCH 10 13 ATOM 11 C UNK A 0 -4.509 -8.586 -0.490 0.00 0.00 +0.422 C ATOM 12 O UNK A 0 -4.067 -9.702 -0.744 0.00 0.00 -0.225 OA ATOM 13 N UNK A 1 -3.799 -7.547 0.071 0.00 0.00 -0.159 N ATOM 14 H UNK A 1 -4.281 -6.669 0.232 0.00 0.00 +0.000 HD BRANCH 11 15 ATOM 15 O UNK A 0 -5.796 -8.190 -0.725 0.00 0.00 -0.428 OA BRANCH 15 16 ATOM 16 C UNK A 0 -6.656 -9.174 -1.309 0.00 0.00 +0.237 C BRANCH 16 20 ATOM 17 C UNK A 0 -10.558 -7.477 -1.855 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 -9.606 -7.376 -2.869 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 -8.337 -7.928 -2.691 0.00 0.00 -0.001 A ATOM 20 C UNK A 0 -8.021 -8.581 -1.500 0.00 0.00 +0.021 A ATOM 21 C UNK A 0 -8.973 -8.682 -0.486 0.00 0.00 -0.001 A ATOM 22 C UNK A 0 -10.242 -8.130 -0.663 0.00 0.00 -0.000 A ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 BRANCH 10 23 ATOM 23 C UNK A 1 -1.516 -7.320 -0.775 0.00 0.00 +0.384 C ATOM 24 O UNK A 1 -0.810 -8.292 -1.173 0.00 0.00 -0.244 OA ATOM 25 O UNK A 1 -1.592 -6.148 -1.238 0.00 0.00 -0.244 OA ENDBRANCH 10 23 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 N UNK A 1 -0.652 -2.183 3.618 0.00 0.00 +0.071 N ATOM 27 H UNK A 1 -0.522 -1.475 4.338 0.00 0.00 +0.000 HD BRANCH 26 28 ATOM 28 S UNK A 1 -1.144 -1.632 2.076 0.00 0.00 +0.156 S ATOM 29 O UNK A 1 -1.372 -0.208 2.229 0.00 0.00 -0.132 OA ATOM 30 O UNK A 1 -0.158 -2.150 1.148 0.00 0.00 -0.132 OA BRANCH 28 31 ATOM 31 C UNK A 1 -2.672 -2.399 1.675 0.00 0.00 +0.135 A ATOM 32 C UNK A 1 -2.998 -2.649 0.332 0.00 0.00 -0.003 A ATOM 33 C UNK A 1 -2.046 -2.264 -0.758 0.00 0.00 +0.032 C ATOM 34 C UNK A 1 -4.210 -3.254 -0.003 0.00 0.00 +0.009 A ATOM 35 C UNK A 1 -4.582 -3.527 -1.421 0.00 0.00 +0.145 C ATOM 36 C UNK A 1 -5.065 -3.600 1.026 0.00 0.00 +0.130 A ATOM 37 O UNK A 1 -6.285 -4.197 0.848 0.00 0.00 -0.483 OA ATOM 38 C UNK A 1 -6.735 -4.548 2.189 0.00 0.00 +0.137 C ATOM 39 C UNK A 1 -8.208 -4.151 2.299 0.00 0.00 +0.044 C ATOM 40 C UNK A 1 -6.591 -6.067 2.346 0.00 0.00 +0.044 C ATOM 41 C UNK A 1 -5.872 -3.784 3.220 0.00 0.00 +0.071 C ATOM 42 C UNK A 1 -4.751 -3.356 2.352 0.00 0.00 +0.012 A ATOM 43 C UNK A 1 -3.557 -2.751 2.699 0.00 0.00 -0.003 A ATOM 44 C UNK A 1 -3.245 -2.483 4.133 0.00 0.00 -0.080 C ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 13 ENDMDL MODEL 275 REMARK Name = DCSD000281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.755 -2.175 4.575 0.00 0.00 +0.109 A ATOM 2 C LIG 1 3.591 -1.642 5.534 0.00 0.00 +0.175 A ATOM 3 N LIG 1 4.669 -2.285 6.030 0.00 0.00 -0.213 NA ATOM 4 C LIG 1 4.884 -3.512 5.518 0.00 0.00 +0.141 A ATOM 5 N LIG 1 4.145 -4.140 4.583 0.00 0.00 -0.229 NA ATOM 6 C LIG 1 3.084 -3.440 4.132 0.00 0.00 +0.106 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 3.304 -0.346 6.028 0.00 0.00 -0.107 N ATOM 8 H LIG 1 3.928 0.068 6.686 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 2.539 0.160 5.637 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 1 10 ATOM 10 C LIG 1 1.554 -1.455 4.024 0.00 0.00 +0.354 C BRANCH 10 14 ATOM 11 C LIG 1 -0.857 -4.136 1.885 0.00 0.00 +0.012 C ATOM 12 C LIG 1 -0.887 -4.141 3.276 0.00 0.00 +0.065 C ATOM 13 C LIG 1 -0.081 -3.247 3.966 0.00 0.00 +0.204 C ATOM 14 N LIG 1 0.708 -2.397 3.293 0.00 0.00 -0.164 NA ATOM 15 C LIG 1 0.756 -2.371 1.954 0.00 0.00 +0.290 C ATOM 16 C LIG 1 -0.087 -3.224 5.456 0.00 0.00 +0.108 C ATOM 17 C LIG 1 -0.028 -3.244 1.212 0.00 0.00 +0.076 C ENDBRANCH 10 14 ENDBRANCH 1 10 BRANCH 4 18 ATOM 18 C LIG 1 6.066 -4.254 6.042 0.00 0.00 +0.066 C BRANCH 18 19 ATOM 19 C LIG 1 5.665 -5.345 7.047 0.00 0.00 +0.008 C ATOM 20 C LIG 1 6.869 -6.123 7.554 0.00 0.00 +0.001 C ENDBRANCH 18 19 ENDBRANCH 4 18 TORSDOF 5 ENDMDL MODEL 276 REMARK Name = DCSD000282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.116 0.627 -1.055 0.00 0.00 +0.000 N ATOM 2 N LIG 1 0.023 -0.641 -0.954 0.00 0.00 +0.000 N ATOM 3 C LIG 1 -0.051 -1.643 -2.023 0.00 0.00 +0.000 C ATOM 4 C LIG 1 -0.081 -1.008 0.427 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -0.162 -2.444 0.850 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -0.084 0.022 1.292 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.035 1.182 0.411 0.00 0.00 +0.000 A ATOM 8 O LIG 1 0.117 2.366 0.657 0.00 0.00 +0.000 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 0.501 2.891 -4.574 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.607 2.063 -4.395 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.735 1.312 -3.227 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.245 1.388 -2.237 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.353 2.216 -2.416 0.00 0.00 +0.000 A ATOM 14 C LIG 1 1.482 2.967 -3.584 0.00 0.00 +0.000 A ENDBRANCH 1 12 BRANCH 6 15 ATOM 15 N LIG 1 -0.158 0.150 2.631 0.00 0.00 +0.000 N ATOM 16 C LIG 1 0.910 0.794 3.405 0.00 0.00 +0.000 C BRANCH 15 17 ATOM 17 C LIG 1 -1.264 -0.416 3.419 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 S LIG 1 -2.774 0.533 3.378 0.00 0.00 +0.000 S ATOM 19 O LIG 1 -3.132 0.547 1.961 0.00 0.00 -0.330 OA ATOM 20 O LIG 1 -2.382 1.827 3.930 0.00 0.00 -0.330 OA ATOM 21 O LIG 1 -3.672 -0.249 4.226 0.00 0.00 -0.330 OA ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 6 15 TORSDOF 4 ENDMDL MODEL 277 REMARK Name = DCSD000285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.462 0.730 -2.949 0.00 0.00 +0.008 C ATOM 2 C LIG 1 1.414 0.108 -1.515 0.00 0.00 +0.030 C ATOM 3 C LIG 1 -0.096 -0.174 -1.095 0.00 0.00 +0.016 C ATOM 4 C LIG 1 -0.984 1.150 -0.701 0.00 0.00 +0.007 C ATOM 5 C LIG 1 -2.279 0.928 0.165 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -2.218 -0.161 1.399 0.00 0.00 +0.048 C ATOM 7 C LIG 1 -3.513 -0.987 1.214 0.00 0.00 +0.149 C ATOM 8 O LIG 1 -3.994 -1.829 1.952 0.00 0.00 -0.296 OA ATOM 9 C LIG 1 -4.084 -0.634 -0.055 0.00 0.00 +0.064 C ATOM 10 C LIG 1 -1.068 -1.017 1.129 0.00 0.00 +0.006 C ATOM 11 C LIG 1 -2.182 0.539 2.774 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -3.384 0.370 -0.631 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -0.050 2.042 0.009 0.00 0.00 -0.000 C ATOM 14 C LIG 1 1.302 2.065 0.120 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -0.199 -1.035 0.091 0.00 0.00 -0.003 C ATOM 16 C LIG 1 2.175 1.153 -0.512 0.00 0.00 -0.038 C ATOM 17 C LIG 1 3.251 0.712 0.097 0.00 0.00 +0.034 C ATOM 18 C LIG 1 3.963 -0.558 0.074 0.00 0.00 +0.195 C ATOM 19 O LIG 1 4.969 -0.828 0.705 0.00 0.00 -0.287 OA ATOM 20 C LIG 1 3.256 -1.440 -0.834 0.00 0.00 +0.038 C ATOM 21 C LIG 1 2.261 -1.135 -1.438 0.00 0.00 -0.020 C ENDROOT TORSDOF 0 ENDMDL MODEL 278 REMARK Name = DCSD000286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.917 0.631 2.899 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.788 -0.320 2.434 0.00 0.00 +0.025 C ATOM 3 C LIG 1 1.386 -1.473 1.403 0.00 0.00 +0.011 C ATOM 4 C LIG 1 1.071 -1.349 -0.133 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.436 -0.889 -0.560 0.00 0.00 +0.009 C ATOM 6 C LIG 1 -0.618 -0.325 -2.053 0.00 0.00 -0.006 C ATOM 7 C LIG 1 0.539 0.825 -2.528 0.00 0.00 +0.020 C ATOM 8 C LIG 1 -0.073 2.173 -2.395 0.00 0.00 +0.060 C ATOM 9 C LIG 1 -1.395 2.761 -2.308 0.00 0.00 +0.150 C ATOM 10 O LIG 1 -1.654 3.950 -2.301 0.00 0.00 -0.296 OA ATOM 11 C LIG 1 -2.344 1.680 -2.231 0.00 0.00 +0.065 C ATOM 12 C LIG 1 1.714 0.571 -1.713 0.00 0.00 -0.004 C ATOM 13 C LIG 1 -1.943 0.370 -2.157 0.00 0.00 +0.007 C ATOM 14 C LIG 1 -0.548 -1.526 -3.058 0.00 0.00 -0.001 C ATOM 15 C LIG 1 -0.809 0.095 0.466 0.00 0.00 -0.004 C ATOM 16 C LIG 1 1.950 -0.347 -0.746 0.00 0.00 -0.005 C ATOM 17 C LIG 1 0.793 -2.686 2.000 0.00 0.00 -0.002 C ATOM 18 C LIG 1 0.203 -2.555 3.215 0.00 0.00 +0.033 C ATOM 19 C LIG 1 0.244 -1.189 3.583 0.00 0.00 +0.152 C ATOM 20 O LIG 1 -0.492 -0.731 4.486 0.00 0.00 -0.223 OA ATOM 21 C LIG 1 -0.292 0.333 1.695 0.00 0.00 +0.002 C ENDROOT TORSDOF 0 ENDMDL MODEL 279 REMARK Name = DCSD000287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.295 -1.041 5.390 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -5.416 -0.280 4.621 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -4.453 -0.913 3.823 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -3.527 -0.093 3.013 0.00 0.00 +0.195 C ATOM 5 O LIG 1 -3.599 1.129 3.040 0.00 0.00 -0.287 OA ATOM 6 C LIG 1 -2.514 -0.761 2.168 0.00 0.00 +0.035 A ATOM 7 C LIG 1 -2.434 -2.158 2.141 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -3.351 -3.033 2.950 0.00 0.00 +0.053 C ATOM 9 C LIG 1 -1.462 -2.764 1.329 0.00 0.00 -0.004 A ATOM 10 C LIG 1 -0.590 -1.991 0.562 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -0.678 -0.603 0.597 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.638 0.015 1.398 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -4.367 -2.309 3.790 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -5.260 -3.061 4.570 0.00 0.00 -0.004 A ATOM 15 C LIG 1 -6.218 -2.431 5.364 0.00 0.00 -0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 280 REMARK Name = DCSD000288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.312 0.040 -0.334 0.00 0.00 +0.162 C ATOM 2 C LIG 1 1.879 -1.308 -0.011 0.00 0.00 +0.256 C ATOM 3 O LIG 1 0.531 -1.590 0.043 0.00 0.00 -0.336 OA ATOM 4 C LIG 1 -0.274 -0.817 -0.855 0.00 0.00 +0.163 C ATOM 5 C LIG 1 -0.108 0.724 -0.630 0.00 0.00 +0.191 C ATOM 6 O LIG 1 -0.698 1.162 0.633 0.00 0.00 -0.334 OA ATOM 7 C LIG 1 -2.059 0.897 0.792 0.00 0.00 +0.253 C ATOM 8 C LIG 1 -2.612 -0.303 0.217 0.00 0.00 +0.150 C ATOM 9 N LIG 1 -3.971 -0.746 0.414 0.00 0.00 -0.128 NA ATOM 10 C LIG 1 -1.672 -1.036 -0.520 0.00 0.00 +0.050 C ATOM 11 C LIG 1 1.346 1.081 -0.626 0.00 0.00 +0.196 C ATOM 12 O LIG 1 1.703 2.240 -0.944 0.00 0.00 -0.219 OA ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 4.068 0.916 0.884 0.00 0.00 +0.108 C ATOM 14 N LIG 1 3.639 0.275 -0.349 0.00 0.00 -0.210 NA ENDBRANCH 1 14 BRANCH 2 15 ATOM 15 O LIG 1 2.790 -2.222 0.465 0.00 0.00 -0.302 OA BRANCH 15 16 ATOM 16 C LIG 1 2.478 -3.530 0.365 0.00 0.00 +0.273 C ATOM 17 O LIG 1 1.512 -3.938 -0.549 0.00 0.00 -0.302 OA ATOM 18 C LIG 1 1.156 -5.274 -0.690 0.00 0.00 +0.258 C ATOM 19 C LIG 1 1.787 -6.296 0.117 0.00 0.00 +0.181 C ATOM 20 N LIG 1 1.383 -7.690 -0.068 0.00 0.00 -0.125 NA ATOM 21 C LIG 1 2.799 -5.920 1.083 0.00 0.00 +0.210 C ATOM 22 O LIG 1 3.345 -6.807 1.782 0.00 0.00 -0.218 OA ATOM 23 C LIG 1 3.142 -4.513 1.199 0.00 0.00 +0.240 C ATOM 24 O LIG 1 4.009 -4.115 2.015 0.00 0.00 -0.215 OA BRANCH 18 25 ATOM 25 O LIG 1 0.201 -5.654 -1.597 0.00 0.00 -0.327 OA ATOM 26 C LIG 1 -0.295 -4.546 -2.282 0.00 0.00 +0.177 C ENDBRANCH 18 25 ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 7 27 ATOM 27 O LIG 1 -2.806 1.602 1.703 0.00 0.00 -0.328 OA BRANCH 27 28 ATOM 28 C LIG 1 -2.268 2.723 2.229 0.00 0.00 +0.168 C ATOM 29 C LIG 1 -1.650 2.720 3.571 0.00 0.00 +0.212 C ATOM 30 O LIG 1 -1.635 1.643 4.216 0.00 0.00 -0.218 OA ATOM 31 C LIG 1 -1.055 3.966 4.128 0.00 0.00 +0.202 C ATOM 32 O LIG 1 -0.520 3.987 5.263 0.00 0.00 -0.219 OA ATOM 33 C LIG 1 -1.083 5.209 3.351 0.00 0.00 +0.126 C ATOM 34 N LIG 1 -0.547 6.486 3.771 0.00 0.00 -0.130 NA ATOM 35 C LIG 1 -1.714 5.033 2.092 0.00 0.00 +0.043 C ATOM 36 C LIG 1 -2.318 3.938 1.428 0.00 0.00 +0.123 C ATOM 37 N LIG 1 -2.886 4.027 0.105 0.00 0.00 -0.130 NA ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 6 ENDMDL MODEL 281 REMARK Name = DCSD000289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.324 3.978 -0.476 0.00 0.00 -0.000 C ATOM 2 C LIG 1 0.374 2.554 0.106 0.00 0.00 -0.001 C ATOM 3 C LIG 1 -0.047 1.258 -0.591 0.00 0.00 +0.047 C ATOM 4 C LIG 1 -0.178 -0.068 0.419 0.00 0.00 +0.174 C ATOM 5 O LIG 1 -1.364 0.151 1.243 0.00 0.00 -0.218 OA ATOM 6 O LIG 1 -2.473 -0.748 0.829 0.00 0.00 -0.197 OA ATOM 7 C LIG 1 -2.581 -0.763 -0.610 0.00 0.00 +0.222 C ATOM 8 O LIG 1 -1.482 -1.527 -1.142 0.00 0.00 -0.303 OA ATOM 9 C LIG 1 -2.457 0.582 -1.172 0.00 0.00 +0.059 C ATOM 10 C LIG 1 -3.901 -1.454 -1.001 0.00 0.00 +0.064 C ATOM 11 C LIG 1 -0.301 -1.417 -0.326 0.00 0.00 +0.349 C ATOM 12 O LIG 1 0.879 -1.624 -1.127 0.00 0.00 -0.431 OA ATOM 13 C LIG 1 2.119 -1.500 -0.586 0.00 0.00 +0.318 C ATOM 14 O LIG 1 3.125 -1.800 -1.222 0.00 0.00 -0.250 OA ATOM 15 C LIG 1 2.194 -0.981 0.802 0.00 0.00 +0.098 C ATOM 16 C LIG 1 3.512 -1.264 1.585 0.00 0.00 +0.011 C ATOM 17 C LIG 1 1.037 -0.235 1.414 0.00 0.00 +0.057 C ATOM 18 C LIG 1 1.440 1.122 1.790 0.00 0.00 -0.001 C ATOM 19 C LIG 1 -1.374 1.401 -1.195 0.00 0.00 +0.004 C ATOM 20 C LIG 1 1.157 2.337 1.261 0.00 0.00 -0.000 C ENDROOT TORSDOF 0 ENDMDL MODEL 282 REMARK Name = DCSD000290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.473 -6.700 -0.160 0.00 0.00 +0.272 C ATOM 2 O LIG 1 3.877 -7.296 -1.167 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 3.448 -7.277 1.118 0.00 0.00 -0.175 N ATOM 4 H LIG 1 3.093 -6.684 1.864 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.003 A ATOM 9 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.042 A ATOM 10 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.200 A ATOM 11 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.094 A ATOM 12 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.008 A ATOM 14 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A BRANCH 10 15 ATOM 15 O LIG 1 5.141 -4.593 -1.077 0.00 0.00 -0.286 OA ATOM 16 H LIG 1 5.315 -5.543 -0.988 0.00 0.00 +0.000 HD ENDBRANCH 10 15 ENDBRANCH 1 11 BRANCH 3 17 ATOM 17 C LIG 1 3.854 -8.579 1.505 0.00 0.00 +0.080 A ATOM 18 C LIG 1 3.754 -8.974 2.839 0.00 0.00 +0.092 A ATOM 19 C LIG 1 4.155 -10.255 3.218 0.00 0.00 +0.291 A ATOM 20 C LIG 1 4.655 -11.141 2.264 0.00 0.00 +0.075 A ATOM 21 C LIG 1 4.755 -10.745 0.930 0.00 0.00 +0.008 A ATOM 22 C LIG 1 4.355 -9.464 0.550 0.00 0.00 +0.017 A BRANCH 19 23 ATOM 23 N LIG 1 4.051 -10.658 4.576 0.00 0.00 +0.081 N ATOM 24 O LIG 1 3.599 -9.846 5.419 0.00 0.00 +0.042 OA ATOM 25 O LIG 1 4.416 -11.815 4.896 0.00 0.00 -0.576 OA ENDBRANCH 19 23 ENDBRANCH 3 17 TORSDOF 4 ENDMDL MODEL 283 REMARK Name = DCSD000291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.837 -6.147 1.011 0.00 0.00 +0.317 C ATOM 2 O LIG 1 4.545 -7.085 0.667 0.00 0.00 -0.250 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.558 -6.298 1.800 0.00 0.00 +0.110 C BRANCH 3 4 ATOM 4 C LIG 1 1.837 -7.610 1.494 0.00 0.00 +0.012 C BRANCH 4 5 ATOM 5 C LIG 1 1.381 -7.783 0.040 0.00 0.00 +0.001 C BRANCH 5 6 ATOM 6 C LIG 1 0.350 -6.746 -0.410 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 -0.076 -6.986 -1.860 0.00 0.00 +0.000 C BRANCH 7 8 ATOM 8 C LIG 1 -1.168 -6.026 -2.344 0.00 0.00 +0.000 C BRANCH 8 9 ATOM 9 C LIG 1 -0.791 -4.540 -2.365 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 0.418 -4.226 -3.248 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 0.769 -2.737 -3.200 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 2.000 -2.430 -4.056 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 2.335 -0.938 -4.030 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 3.543 -0.568 -4.897 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C LIG 1 4.815 -1.335 -4.524 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 6.022 -0.962 -5.390 0.00 0.00 +0.000 C ATOM 17 C LIG 1 7.282 -1.741 -5.047 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 O LIG 1 4.067 -4.829 0.749 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 5.253 -4.543 0.001 0.00 0.00 +0.245 C BRANCH 19 20 ATOM 20 C LIG 1 5.358 -3.036 -0.202 0.00 0.00 +0.243 C BRANCH 20 24 ATOM 21 C LIG 1 8.555 -3.908 -1.102 0.00 0.00 +0.308 C ATOM 22 C LIG 1 7.754 -4.190 -2.296 0.00 0.00 +0.384 C ATOM 23 O LIG 1 6.598 -3.461 -2.223 0.00 0.00 -0.436 OA ATOM 24 C LIG 1 6.587 -2.670 -1.019 0.00 0.00 +0.267 C ATOM 25 O LIG 1 8.065 -4.948 -3.197 0.00 0.00 -0.241 OA ATOM 26 C LIG 1 7.867 -3.029 -0.376 0.00 0.00 +0.261 C BRANCH 26 27 ATOM 27 O LIG 1 8.238 -2.517 0.833 0.00 0.00 -0.284 OA ATOM 28 H LIG 1 7.571 -1.897 1.161 0.00 0.00 +0.000 HD ENDBRANCH 26 27 BRANCH 21 29 ATOM 29 O LIG 1 9.760 -4.471 -0.829 0.00 0.00 -0.276 OA ATOM 30 H LIG 1 10.028 -5.081 -1.535 0.00 0.00 +0.000 HD ENDBRANCH 21 29 ENDBRANCH 20 24 BRANCH 20 31 ATOM 31 O LIG 1 4.193 -2.595 -0.897 0.00 0.00 -0.215 OA ATOM 32 H LIG 1 4.277 -1.634 -0.993 0.00 0.00 +0.000 HD ENDBRANCH 20 31 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 21 ENDMDL MODEL 284 REMARK Name = DCSD000292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.993 0.741 6.653 0.00 0.00 -0.001 A ATOM 2 C LIG 1 1.642 -0.095 7.561 0.00 0.00 -0.013 A ATOM 3 C LIG 1 2.034 -1.376 7.173 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.777 -1.821 5.876 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.128 -0.985 4.968 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.736 0.296 5.356 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.916 0.381 8.948 0.00 0.00 +0.115 C BRANCH 7 8 ATOM 8 C LIG 1 3.258 1.079 9.103 0.00 0.00 +0.265 C ATOM 9 O LIG 1 4.027 1.291 8.170 0.00 0.00 -0.271 OA ATOM 10 N LIG 1 3.517 1.450 10.405 0.00 0.00 -0.087 N ATOM 11 H LIG 1 4.380 1.926 10.650 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.836 1.246 11.130 0.00 0.00 +0.000 HD ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 13 ATOM 13 O LIG 1 0.874 -1.422 3.695 0.00 0.00 -0.473 OA BRANCH 13 14 ATOM 14 C LIG 1 0.842 -0.431 2.673 0.00 0.00 +0.239 C BRANCH 14 15 ATOM 15 C LIG 1 1.310 -1.058 1.363 0.00 0.00 +0.213 C BRANCH 15 16 ATOM 16 O LIG 1 0.419 -2.122 1.025 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 0.704 -2.452 0.160 0.00 0.00 +0.000 HD ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 2.743 -1.588 1.426 0.00 0.00 +0.125 C BRANCH 18 19 ATOM 19 N LIG 1 3.679 -0.532 1.737 0.00 0.00 -0.217 NA ATOM 20 H LIG 1 3.619 0.205 1.029 0.00 0.00 +0.000 HD BRANCH 19 21 ATOM 21 C LIG 1 5.051 -1.032 1.776 0.00 0.00 +0.073 C ATOM 22 C LIG 1 6.007 0.136 1.581 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.288 -1.737 3.104 0.00 0.00 +0.019 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 9 ENDMDL MODEL 285 REMARK Name = DCSD000293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.691 1.035 -1.761 0.00 0.00 +0.190 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.237 4.812 -3.116 0.00 0.00 +0.000 A ATOM 3 C LIG 1 3.104 3.847 -2.605 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.602 2.621 -2.166 0.00 0.00 -0.001 A ATOM 5 C LIG 1 1.234 2.362 -2.237 0.00 0.00 +0.017 A ATOM 6 C LIG 1 0.366 3.328 -2.748 0.00 0.00 -0.001 A ATOM 7 C LIG 1 0.868 4.553 -3.188 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 O LIG 1 1.695 0.042 -1.985 0.00 0.00 -0.475 OA BRANCH 8 9 ATOM 9 C LIG 1 1.372 -0.968 -2.848 0.00 0.00 +0.135 A ATOM 10 C LIG 1 2.119 -1.181 -4.006 0.00 0.00 +0.012 A ATOM 11 C LIG 1 3.289 -0.312 -4.331 0.00 0.00 +0.034 C ATOM 12 C LIG 1 1.775 -2.216 -4.877 0.00 0.00 -0.001 A ATOM 13 C LIG 1 0.685 -3.036 -4.589 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -0.062 -2.823 -3.431 0.00 0.00 +0.003 A ATOM 15 C LIG 1 0.281 -1.789 -2.560 0.00 0.00 +0.037 A ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 16 ATOM 16 C LIG 1 0.299 1.021 -0.273 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -0.833 1.978 0.099 0.00 0.00 +0.093 C BRANCH 17 18 ATOM 18 N LIG 1 -2.037 1.653 -0.627 0.00 0.00 -0.216 NA ATOM 19 H LIG 1 -2.327 0.695 -0.410 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -3.130 2.559 -0.282 0.00 0.00 +0.107 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 6 ENDMDL MODEL 286 REMARK Name = DCSD000295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.240 6.400 -1.488 0.00 0.00 +0.052 A ATOM 2 C LIG 1 0.469 5.628 -0.566 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -0.103 5.269 0.667 0.00 0.00 +0.057 A ATOM 4 C LIG 1 0.638 4.402 1.666 0.00 0.00 +0.198 C ATOM 5 O LIG 1 1.979 4.957 1.846 0.00 0.00 -0.440 OA ATOM 6 C LIG 1 2.978 4.087 1.490 0.00 0.00 +0.342 C ATOM 7 O LIG 1 4.174 4.289 1.539 0.00 0.00 -0.245 OA ATOM 8 C LIG 1 2.316 2.871 1.042 0.00 0.00 +0.076 A ATOM 9 C LIG 1 2.897 1.704 0.582 0.00 0.00 +0.006 A ATOM 10 C LIG 1 2.044 0.666 0.206 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.650 0.819 0.297 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.092 2.012 0.766 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -0.047 4.370 3.018 0.00 0.00 +0.056 A ATOM 14 C LIG 1 -1.349 4.864 3.154 0.00 0.00 +0.146 A ATOM 15 O LIG 1 -2.061 5.423 2.121 0.00 0.00 -0.454 OA ATOM 16 C LIG 1 -2.012 4.806 4.385 0.00 0.00 +0.052 A ATOM 17 C LIG 1 -1.374 4.263 5.498 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -0.077 3.775 5.382 0.00 0.00 +0.015 A ATOM 19 C LIG 1 0.582 3.826 4.152 0.00 0.00 +0.004 A ATOM 20 C LIG 1 0.946 3.038 1.138 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -1.402 5.706 0.949 0.00 0.00 +0.145 A ATOM 22 C LIG 1 -2.116 6.473 0.022 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -1.534 6.821 -1.195 0.00 0.00 +0.018 A ENDROOT BRANCH 1 24 ATOM 24 N LIG 1 0.353 6.749 -2.719 0.00 0.00 -0.285 N ATOM 25 C LIG 1 -0.241 7.859 -3.482 0.00 0.00 +0.117 C BRANCH 24 29 ATOM 26 C LIG 1 3.225 4.514 -4.842 0.00 0.00 +0.000 A ATOM 27 C LIG 1 3.526 5.806 -4.410 0.00 0.00 +0.001 A ATOM 28 C LIG 1 2.575 6.546 -3.708 0.00 0.00 +0.015 A ATOM 29 C LIG 1 1.323 5.994 -3.436 0.00 0.00 +0.052 A ATOM 30 C LIG 1 1.022 4.701 -3.867 0.00 0.00 +0.015 A ATOM 31 C LIG 1 1.974 3.962 -4.570 0.00 0.00 +0.001 A ENDBRANCH 24 29 ENDBRANCH 1 24 BRANCH 17 32 ATOM 32 N LIG 1 -2.042 4.208 6.738 0.00 0.00 -0.287 N BRANCH 32 33 ATOM 33 C LIG 1 -3.034 5.115 7.208 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -4.311 4.650 7.524 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -5.282 5.538 7.985 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -4.977 6.892 8.131 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.700 7.356 7.816 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -2.728 6.468 7.354 0.00 0.00 +0.015 A ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 -1.913 2.979 7.538 0.00 0.00 +0.096 C ATOM 40 C LIG 1 -1.080 3.213 8.753 0.00 0.00 +0.024 C ENDBRANCH 32 39 ENDBRANCH 17 32 TORSDOF 5 ENDMDL MODEL 287 REMARK Name = DCSD000297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.405 -3.950 0.105 0.00 0.00 +0.319 C ATOM 2 O LIG 1 0.780 -4.823 0.947 0.00 0.00 -0.450 OA ATOM 3 C LIG 1 1.445 -6.072 1.241 0.00 0.00 +0.199 C ATOM 4 C LIG 1 1.827 -6.207 2.748 0.00 0.00 +0.192 C ATOM 5 C LIG 1 2.135 -7.657 3.137 0.00 0.00 +0.039 C ATOM 6 C LIG 1 2.929 -5.208 3.240 0.00 0.00 +0.198 C ATOM 7 C LIG 1 2.509 -3.743 3.576 0.00 0.00 +0.091 C ATOM 8 N LIG 1 1.738 -3.648 4.840 0.00 0.00 -0.270 NA ATOM 9 C LIG 1 2.550 -3.824 6.048 0.00 0.00 +0.090 C ATOM 10 C LIG 1 0.929 -2.417 4.922 0.00 0.00 +0.072 C ATOM 11 C LIG 1 -0.569 -2.726 5.152 0.00 0.00 +0.018 C ATOM 12 C LIG 1 -0.823 -3.378 6.516 0.00 0.00 +0.002 C ATOM 13 C LIG 1 -1.406 -1.434 5.019 0.00 0.00 +0.034 C ATOM 14 C LIG 1 -2.415 -1.375 3.839 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -3.451 -2.495 3.950 0.00 0.00 +0.035 C ATOM 16 C LIG 1 -1.785 -1.175 2.420 0.00 0.00 +0.148 C ATOM 17 C LIG 1 -1.106 -2.381 1.674 0.00 0.00 +0.058 C ATOM 18 C LIG 1 -2.178 -3.274 1.029 0.00 0.00 +0.005 C ATOM 19 C LIG 1 -0.082 -1.893 0.590 0.00 0.00 +0.131 C ATOM 20 C LIG 1 3.710 -2.776 3.537 0.00 0.00 +0.020 C ATOM 21 O LIG 1 2.586 -4.005 -0.220 0.00 0.00 -0.250 OA ATOM 22 C LIG 1 0.413 -2.927 -0.448 0.00 0.00 +0.126 C ATOM 23 C LIG 1 1.075 -2.196 -1.631 0.00 0.00 +0.014 C ENDROOT BRANCH 3 24 ATOM 24 C LIG 1 0.494 -7.162 0.731 0.00 0.00 +0.046 C ATOM 25 C LIG 1 0.190 -6.986 -0.718 0.00 0.00 +0.004 C ENDBRANCH 3 24 BRANCH 4 26 ATOM 26 O LIG 1 0.657 -5.819 3.505 0.00 0.00 -0.219 OA ATOM 27 H LIG 1 -0.041 -6.420 3.221 0.00 0.00 +0.000 HD ENDBRANCH 4 26 BRANCH 6 28 ATOM 28 O LIG 1 3.971 -5.174 2.251 0.00 0.00 -0.219 OA ATOM 29 H LIG 1 4.198 -6.097 2.074 0.00 0.00 +0.000 HD ENDBRANCH 6 28 BRANCH 14 30 ATOM 30 O LIG 1 -3.159 -0.152 4.090 0.00 0.00 -0.223 OA ATOM 31 H LIG 1 -3.567 -0.282 4.952 0.00 0.00 +0.000 HD ENDBRANCH 14 30 BRANCH 16 32 ATOM 32 O LIG 1 -0.854 -0.089 2.532 0.00 0.00 -0.329 OA BRANCH 32 33 ATOM 33 C LIG 1 -1.482 1.068 3.076 0.00 0.00 +0.268 C ATOM 34 O LIG 1 -2.572 1.486 2.250 0.00 0.00 -0.331 OA ATOM 35 C LIG 1 -3.273 2.611 2.793 0.00 0.00 +0.119 C ATOM 36 C LIG 1 -4.448 2.914 1.873 0.00 0.00 +0.032 C ATOM 37 C LIG 1 -2.338 3.820 2.909 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -1.104 3.455 3.742 0.00 0.00 +0.096 C ATOM 39 C LIG 1 -0.442 2.187 3.186 0.00 0.00 +0.222 C BRANCH 38 40 ATOM 40 N LIG 1 -0.163 4.573 3.769 0.00 0.00 -0.269 NA ATOM 41 C LIG 1 -0.808 5.771 4.305 0.00 0.00 +0.090 C ATOM 42 C LIG 1 1.016 4.229 4.563 0.00 0.00 +0.090 C ENDBRANCH 38 40 BRANCH 39 43 ATOM 43 O LIG 1 0.080 2.435 1.877 0.00 0.00 -0.216 OA ATOM 44 H LIG 1 0.730 3.146 1.975 0.00 0.00 +0.000 HD ENDBRANCH 39 43 ENDBRANCH 32 33 ENDBRANCH 16 32 BRANCH 19 45 ATOM 45 O LIG 1 -0.619 -0.790 -0.147 0.00 0.00 -0.332 OA BRANCH 45 46 ATOM 46 C LIG 1 0.150 0.384 0.057 0.00 0.00 +0.237 C ATOM 47 O LIG 1 1.198 0.463 -0.909 0.00 0.00 -0.330 OA ATOM 48 C LIG 1 0.708 0.442 -2.256 0.00 0.00 +0.150 C ATOM 49 C LIG 1 1.920 0.409 -3.180 0.00 0.00 +0.035 C ATOM 50 C LIG 1 -0.196 1.662 -2.512 0.00 0.00 +0.204 C ATOM 51 C LIG 1 -1.343 1.729 -1.484 0.00 0.00 +0.128 C ATOM 52 C LIG 1 -2.177 3.007 -1.603 0.00 0.00 +0.033 C ATOM 53 C LIG 1 -0.792 1.586 -0.058 0.00 0.00 +0.091 C BRANCH 50 54 ATOM 54 O LIG 1 0.603 2.842 -2.439 0.00 0.00 -0.218 OA ATOM 55 H LIG 1 0.980 2.864 -1.547 0.00 0.00 +0.000 HD ENDBRANCH 50 54 BRANCH 51 56 ATOM 56 O LIG 1 -2.223 0.622 -1.717 0.00 0.00 -0.353 OA ATOM 57 C LIG 1 -3.110 0.893 -2.788 0.00 0.00 +0.174 C ENDBRANCH 51 56 ENDBRANCH 45 46 ENDBRANCH 19 45 TORSDOF 12 ENDMDL MODEL 288 REMARK Name = DCSD000298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.988 4.862 -0.641 0.00 0.00 +0.148 A ATOM 2 O LIG 1 1.846 4.086 -0.513 0.00 0.00 -0.453 OA ATOM 3 C LIG 1 1.991 2.730 -0.363 0.00 0.00 +0.155 A ATOM 4 C LIG 1 3.235 2.102 -0.326 0.00 0.00 +0.116 A ATOM 5 C LIG 1 4.448 2.923 -0.451 0.00 0.00 +0.205 A ATOM 6 O LIG 1 5.572 2.439 -0.422 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 3.322 0.717 -0.171 0.00 0.00 +0.243 A ATOM 8 C LIG 1 2.153 -0.037 -0.054 0.00 0.00 +0.268 A ATOM 9 C LIG 1 0.907 0.591 -0.091 0.00 0.00 +0.186 A ATOM 10 C LIG 1 0.824 1.975 -0.246 0.00 0.00 +0.078 A ATOM 11 C LIG 1 4.239 4.376 -0.614 0.00 0.00 +0.080 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 2.208 9.034 -1.078 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.763 8.356 0.057 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.018 6.992 0.200 0.00 0.00 +0.003 A ATOM 15 C LIG 1 2.718 6.306 -0.792 0.00 0.00 +0.035 A ATOM 16 C LIG 1 3.163 6.984 -1.927 0.00 0.00 +0.003 A ATOM 17 C LIG 1 2.908 8.348 -2.070 0.00 0.00 +0.000 A ENDBRANCH 1 15 BRANCH 7 18 ATOM 18 O LIG 1 4.520 0.068 -0.130 0.00 0.00 -0.283 OA ATOM 19 H LIG 1 5.247 0.703 -0.221 0.00 0.00 +0.000 HD ENDBRANCH 7 18 BRANCH 8 20 ATOM 20 O LIG 1 2.225 -1.391 0.098 0.00 0.00 -0.280 OA ATOM 21 H LIG 1 3.151 -1.677 0.105 0.00 0.00 +0.000 HD ENDBRANCH 8 20 BRANCH 9 22 ATOM 22 O LIG 1 -0.244 -0.142 0.023 0.00 0.00 -0.447 OA BRANCH 22 23 ATOM 23 C LIG 1 -1.096 0.172 1.120 0.00 0.00 +0.322 C ATOM 24 O LIG 1 -2.038 1.183 0.754 0.00 0.00 -0.307 OA ATOM 25 C LIG 1 -2.829 0.811 -0.370 0.00 0.00 +0.254 C ATOM 26 C LIG 1 -3.638 -0.459 -0.103 0.00 0.00 +0.223 C ATOM 27 C LIG 1 -2.723 -1.582 0.397 0.00 0.00 +0.222 C ATOM 28 C LIG 1 -1.837 -1.097 1.542 0.00 0.00 +0.254 C BRANCH 25 29 ATOM 29 C LIG 1 -3.821 1.938 -0.580 0.00 0.00 +0.394 C ATOM 30 O LIG 1 -3.730 2.522 -1.696 0.00 0.00 -0.243 OA ATOM 31 O LIG 1 -4.609 2.149 0.383 0.00 0.00 -0.243 OA ENDBRANCH 25 29 BRANCH 26 32 ATOM 32 O LIG 1 -4.256 -0.873 -1.321 0.00 0.00 -0.217 OA ATOM 33 H LIG 1 -4.829 -0.142 -1.599 0.00 0.00 +0.000 HD ENDBRANCH 26 32 BRANCH 27 34 ATOM 34 O LIG 1 -3.522 -2.682 0.822 0.00 0.00 -0.217 OA ATOM 35 H LIG 1 -4.090 -2.352 1.536 0.00 0.00 +0.000 HD ENDBRANCH 27 34 BRANCH 28 36 ATOM 36 O LIG 1 -0.879 -2.115 1.851 0.00 0.00 -0.213 OA ATOM 37 H LIG 1 -0.341 -1.769 2.577 0.00 0.00 +0.000 HD ENDBRANCH 28 36 ENDBRANCH 22 23 ENDBRANCH 9 22 TORSDOF 9 ENDMDL MODEL 289 REMARK Name = DCSD000299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.102 4.851 -0.999 0.00 0.00 +0.036 A ATOM 2 C LIG 1 0.475 3.517 -0.858 0.00 0.00 +0.157 A ATOM 3 F LIG 1 1.733 3.148 -1.141 0.00 0.00 -0.203 F ATOM 4 C LIG 1 -0.458 2.582 -0.425 0.00 0.00 +0.112 A ATOM 5 C LIG 1 -1.767 2.977 -0.133 0.00 0.00 +0.170 A ATOM 6 C LIG 1 -2.164 4.319 -0.269 0.00 0.00 +0.099 A ATOM 7 N LIG 1 -3.500 4.719 0.032 0.00 0.00 -0.325 N ATOM 8 C LIG 1 -3.897 5.936 -0.111 0.00 0.00 +0.086 C ATOM 9 C LIG 1 -3.004 7.022 -0.604 0.00 0.00 +0.136 C ATOM 10 C LIG 1 -1.572 6.666 -0.858 0.00 0.00 +0.205 C ATOM 11 O LIG 1 -0.735 7.502 -1.182 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 -1.211 5.247 -0.707 0.00 0.00 +0.060 A ENDROOT BRANCH 4 13 ATOM 13 N LIG 1 -0.065 1.245 -0.290 0.00 0.00 -0.302 N ATOM 14 C LIG 1 0.424 0.557 -1.496 0.00 0.00 +0.108 C ATOM 15 C LIG 1 0.226 -0.958 -1.361 0.00 0.00 +0.093 C ATOM 16 C LIG 1 0.861 -1.481 -0.070 0.00 0.00 +0.021 C ATOM 17 C LIG 1 0.293 -0.732 1.131 0.00 0.00 +0.023 C ATOM 18 C LIG 1 0.475 0.778 0.991 0.00 0.00 +0.091 C BRANCH 15 19 ATOM 19 N LIG 1 0.810 -1.643 -2.513 0.00 0.00 -0.216 NA ATOM 20 H LIG 1 0.937 -2.626 -2.283 0.00 0.00 +0.000 HD ATOM 21 C LIG 1 -0.054 -1.524 -3.676 0.00 0.00 +0.107 C ENDBRANCH 15 19 ENDBRANCH 4 13 BRANCH 7 22 ATOM 22 C LIG 1 -4.518 3.742 0.537 0.00 0.00 +0.086 C ATOM 23 C LIG 1 -5.216 4.049 1.830 0.00 0.00 +0.025 C ATOM 24 C LIG 1 -4.194 2.952 1.771 0.00 0.00 +0.025 C ENDBRANCH 7 22 BRANCH 9 25 ATOM 25 C LIG 1 -3.059 8.167 0.391 0.00 0.00 +0.392 C ATOM 26 O LIG 1 -3.562 9.235 -0.059 0.00 0.00 -0.240 OA ATOM 27 O LIG 1 -2.598 7.908 1.537 0.00 0.00 -0.240 OA ENDBRANCH 9 25 BRANCH 5 28 ATOM 28 O LIG 1 -2.599 1.972 0.276 0.00 0.00 -0.469 OA ATOM 29 C LIG 1 -3.326 1.286 -0.738 0.00 0.00 +0.253 C ENDBRANCH 5 28 TORSDOF 5 ENDMDL MODEL 290 REMARK Name = DCSD000300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.074 -2.244 -0.113 0.00 0.00 +0.053 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.740 -0.248 0.584 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.017 A ATOM 4 C LIG 1 2.025 -2.440 1.307 0.00 0.00 +0.006 A ATOM 5 C LIG 1 0.947 -1.866 1.980 0.00 0.00 +0.118 A ATOM 6 C LIG 1 0.765 -0.483 1.956 0.00 0.00 +0.202 A ATOM 7 C LIG 1 1.661 0.326 1.257 0.00 0.00 +0.042 A BRANCH 5 8 ATOM 8 C LIG 1 0.008 -2.734 2.713 0.00 0.00 +0.391 C ATOM 9 O LIG 1 -0.983 -2.192 3.330 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 0.212 -4.005 2.710 0.00 0.00 -0.240 OA ENDBRANCH 5 8 BRANCH 6 11 ATOM 11 O LIG 1 -0.282 0.097 2.607 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 -0.260 1.059 2.488 0.00 0.00 +0.000 HD ENDBRANCH 6 11 ENDBRANCH 1 3 BRANCH 1 13 ATOM 13 C LIG 1 5.224 -2.640 0.791 0.00 0.00 -0.017 A ATOM 14 C LIG 1 5.153 -3.817 1.536 0.00 0.00 +0.006 A ATOM 15 C LIG 1 6.212 -4.181 2.368 0.00 0.00 +0.118 A ATOM 16 C LIG 1 7.341 -3.368 2.455 0.00 0.00 +0.202 A ATOM 17 C LIG 1 7.412 -2.190 1.710 0.00 0.00 +0.042 A ATOM 18 C LIG 1 6.354 -1.827 0.878 0.00 0.00 -0.001 A BRANCH 15 19 ATOM 19 C LIG 1 6.120 -5.427 3.149 0.00 0.00 +0.391 C ATOM 20 O LIG 1 5.607 -5.382 4.328 0.00 0.00 -0.240 OA ATOM 21 O LIG 1 6.556 -6.519 2.624 0.00 0.00 -0.240 OA ENDBRANCH 15 19 BRANCH 16 22 ATOM 22 O LIG 1 8.386 -3.706 3.263 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 8.200 -4.542 3.717 0.00 0.00 +0.000 HD ENDBRANCH 16 22 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 291 REMARK Name = DCSD000301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.706 -3.077 0.520 0.00 0.00 +0.036 A ATOM 2 C LIG 1 -3.799 -3.915 0.295 0.00 0.00 +0.153 A ATOM 3 C LIG 1 -4.898 -3.873 1.152 0.00 0.00 +0.075 A ATOM 4 C LIG 1 -4.906 -2.992 2.234 0.00 0.00 +0.153 A ATOM 5 C LIG 1 -3.813 -2.154 2.458 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -2.714 -2.197 1.601 0.00 0.00 +0.015 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 -3.792 -4.775 -0.761 0.00 0.00 -0.410 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.253 -6.056 -0.501 0.00 0.00 +0.409 C ATOM 9 O LIG 1 -2.820 -6.367 0.607 0.00 0.00 -0.226 OA ATOM 10 N LIG 1 -3.265 -6.909 -1.610 0.00 0.00 -0.242 N ATOM 11 C LIG 1 -3.784 -6.531 -2.920 0.00 0.00 +0.118 C ATOM 12 C LIG 1 -2.741 -8.263 -1.497 0.00 0.00 +0.118 C ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 4 13 ATOM 13 O LIG 1 -5.979 -2.949 3.070 0.00 0.00 -0.410 OA BRANCH 13 14 ATOM 14 C LIG 1 -5.925 -3.825 4.178 0.00 0.00 +0.409 C ATOM 15 O LIG 1 -4.967 -4.575 4.369 0.00 0.00 -0.226 OA ATOM 16 N LIG 1 -7.045 -3.752 5.012 0.00 0.00 -0.242 N ATOM 17 C LIG 1 -8.174 -2.857 4.779 0.00 0.00 +0.118 C ATOM 18 C LIG 1 -7.133 -4.595 6.196 0.00 0.00 +0.118 C ENDBRANCH 13 14 ENDBRANCH 4 13 BRANCH 6 19 ATOM 19 C LIG 1 -1.530 -1.288 1.844 0.00 0.00 +0.192 C BRANCH 19 20 ATOM 20 O LIG 1 -1.964 0.065 1.699 0.00 0.00 -0.217 OA ATOM 21 H LIG 1 -2.296 0.150 0.793 0.00 0.00 +0.000 HD ENDBRANCH 19 20 BRANCH 19 22 ATOM 22 C LIG 1 -0.933 -1.494 3.238 0.00 0.00 +0.126 C BRANCH 22 23 ATOM 23 N LIG 1 0.434 -0.987 3.268 0.00 0.00 -0.218 NA ATOM 24 H LIG 1 0.992 -1.494 2.579 0.00 0.00 +0.000 HD BRANCH 23 25 ATOM 25 C LIG 1 1.025 -1.153 4.584 0.00 0.00 +0.060 C ATOM 26 C LIG 1 1.056 -2.644 4.941 0.00 0.00 +0.017 C ATOM 27 C LIG 1 0.181 -0.391 5.611 0.00 0.00 +0.017 C ATOM 28 C LIG 1 2.454 -0.598 4.572 0.00 0.00 +0.017 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 6 19 TORSDOF 9 ENDMDL MODEL 292 REMARK Name = DCSD000302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.161 1.196 -1.155 0.00 0.00 +0.082 C ATOM 2 C LIG 1 3.576 1.639 -1.540 0.00 0.00 +0.073 C ATOM 3 C LIG 1 4.597 0.754 -1.598 0.00 0.00 +0.051 C ATOM 4 N LIG 1 4.375 -0.571 -1.257 0.00 0.00 -0.221 N ATOM 5 H LIG 1 5.164 -1.206 -1.303 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 3.181 -1.069 -0.762 0.00 0.00 +0.051 C ATOM 7 C LIG 1 3.210 -2.518 -0.363 0.00 0.00 +0.049 C ATOM 8 C LIG 1 6.008 1.076 -2.010 0.00 0.00 +0.049 C ATOM 9 C LIG 1 2.104 -0.256 -0.670 0.00 0.00 +0.077 C ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 -0.716 2.437 -3.289 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -0.505 1.732 -4.474 0.00 0.00 +0.075 A ATOM 12 C LIG 1 0.573 0.854 -4.581 0.00 0.00 +0.290 A ATOM 13 C LIG 1 1.440 0.679 -3.502 0.00 0.00 +0.072 A ATOM 14 C LIG 1 1.228 1.383 -2.316 0.00 0.00 -0.008 A ATOM 15 C LIG 1 0.150 2.262 -2.210 0.00 0.00 -0.003 A BRANCH 12 16 ATOM 16 N LIG 1 0.788 0.137 -5.787 0.00 0.00 +0.081 N ATOM 17 O LIG 1 1.764 -0.649 -5.862 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 -0.004 0.307 -6.745 0.00 0.00 -0.576 OA ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 9 19 ATOM 19 C LIG 1 0.793 -0.720 -0.038 0.00 0.00 +0.385 C ATOM 20 O LIG 1 0.429 -0.049 0.961 0.00 0.00 -0.241 OA ATOM 21 O LIG 1 0.262 -1.709 -0.605 0.00 0.00 -0.241 OA ENDBRANCH 9 19 BRANCH 2 22 ATOM 22 C LIG 1 3.771 3.077 -1.788 0.00 0.00 +0.339 C ATOM 23 O LIG 1 4.196 3.523 -2.837 0.00 0.00 -0.245 OA BRANCH 22 24 ATOM 24 O LIG 1 3.401 3.757 -0.675 0.00 0.00 -0.442 OA ATOM 25 C LIG 1 3.533 5.180 -0.762 0.00 0.00 +0.256 C ENDBRANCH 22 24 ENDBRANCH 2 22 TORSDOF 5 ENDMDL MODEL 293 REMARK Name = DCSD000303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.970 -2.278 2.735 0.00 0.00 +0.349 C ATOM 2 O LIG 1 3.919 -2.588 3.933 0.00 0.00 -0.244 OA ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 1.709 -1.310 -0.084 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.748 -1.900 0.636 0.00 0.00 +0.009 A ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.111 A ATOM 6 C LIG 1 1.969 -0.814 2.649 0.00 0.00 +0.155 A ATOM 7 C LIG 1 0.930 -0.225 1.928 0.00 0.00 +0.038 A ATOM 8 C LIG 1 0.800 -0.473 0.562 0.00 0.00 +0.003 A BRANCH 6 9 ATOM 9 O LIG 1 2.079 -0.561 3.983 0.00 0.00 -0.424 OA BRANCH 9 10 ATOM 10 C LIG 1 2.873 0.555 4.291 0.00 0.00 +0.322 C ATOM 11 O LIG 1 3.443 1.273 3.481 0.00 0.00 -0.250 OA ATOM 12 C LIG 1 2.930 0.748 5.777 0.00 0.00 +0.122 C ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 1 5 BRANCH 1 13 ATOM 13 O LIG 1 5.077 -2.470 1.912 0.00 0.00 -0.421 OA BRANCH 13 14 ATOM 14 C LIG 1 6.166 -3.068 2.552 0.00 0.00 +0.149 A ATOM 15 C LIG 1 6.291 -4.457 2.563 0.00 0.00 +0.039 A ATOM 16 C LIG 1 7.378 -5.055 3.201 0.00 0.00 +0.020 A ATOM 17 C LIG 1 8.340 -4.263 3.828 0.00 0.00 +0.074 A ATOM 18 C LIG 1 8.215 -2.873 3.817 0.00 0.00 +0.020 A ATOM 19 C LIG 1 7.128 -2.276 3.179 0.00 0.00 +0.039 A BRANCH 17 20 ATOM 20 N LIG 1 9.427 -4.860 4.466 0.00 0.00 -0.179 N ATOM 21 H LIG 1 9.463 -5.886 4.441 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 10.483 -4.236 5.143 0.00 0.00 +0.246 C ATOM 23 O LIG 1 10.655 -3.032 5.309 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 11.464 -5.239 5.697 0.00 0.00 +0.097 C ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 294 REMARK Name = DCSD000304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.137 6.873 3.759 0.00 0.00 +0.016 A ATOM 2 C LIG 1 -1.377 6.241 3.852 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -2.332 6.710 4.754 0.00 0.00 -0.076 A ATOM 4 C LIG 1 -2.047 7.810 5.564 0.00 0.00 +0.003 A ATOM 5 C LIG 1 -0.807 8.441 5.471 0.00 0.00 +0.559 A ATOM 6 C LIG 1 0.148 7.973 4.569 0.00 0.00 -0.114 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.898 6.385 2.800 0.00 0.00 -0.277 C BRANCH 7 11 ATOM 8 C LIG 1 3.537 3.409 4.446 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.486 3.026 3.613 0.00 0.00 -0.000 A ATOM 10 C LIG 1 1.631 3.990 3.079 0.00 0.00 -0.004 A ATOM 11 C LIG 1 1.827 5.338 3.379 0.00 0.00 -0.018 A ATOM 12 C LIG 1 2.877 5.722 4.213 0.00 0.00 -0.004 A ATOM 13 C LIG 1 3.732 4.757 4.747 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 O LIG 1 -1.672 5.160 3.066 0.00 0.00 -0.474 OA BRANCH 14 15 ATOM 15 C LIG 1 -1.985 3.945 3.738 0.00 0.00 +0.221 C BRANCH 15 16 ATOM 16 C LIG 1 -2.277 2.857 2.708 0.00 0.00 +0.102 C ATOM 17 C LIG 1 -3.682 3.001 2.137 0.00 0.00 +0.021 C BRANCH 16 18 ATOM 18 N LIG 1 -2.155 1.541 3.334 0.00 0.00 -0.271 NA ATOM 19 C LIG 1 -2.811 1.535 4.649 0.00 0.00 +0.072 C ATOM 20 C LIG 1 -2.735 0.151 5.297 0.00 0.00 +0.017 C ATOM 21 C LIG 1 -1.293 -0.332 5.406 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -0.598 -0.242 4.052 0.00 0.00 +0.017 C ATOM 23 C LIG 1 -0.741 1.153 3.444 0.00 0.00 +0.072 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 2 14 TORSDOF 6 ENDMDL MODEL 295 REMARK Name = DCSD000305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.317 2.692 1.787 0.00 0.00 +0.143 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.938 2.724 3.689 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -1.155 1.978 2.808 0.00 0.00 +0.040 A ATOM 4 C LIG 1 -1.158 0.586 2.881 0.00 0.00 +0.235 A ATOM 5 C LIG 1 -1.944 -0.062 3.835 0.00 0.00 +0.272 A ATOM 6 C LIG 1 -2.726 0.684 4.716 0.00 0.00 +0.237 A ATOM 7 C LIG 1 -2.724 2.077 4.643 0.00 0.00 +0.045 A BRANCH 4 8 ATOM 8 O LIG 1 -0.394 -0.147 2.021 0.00 0.00 -0.283 OA ATOM 9 H LIG 1 0.091 0.441 1.422 0.00 0.00 +0.000 HD ENDBRANCH 4 8 BRANCH 5 10 ATOM 10 O LIG 1 -1.949 -1.423 3.906 0.00 0.00 -0.280 OA ATOM 11 H LIG 1 -2.541 -1.718 4.615 0.00 0.00 +0.000 HD ENDBRANCH 5 10 BRANCH 6 12 ATOM 12 O LIG 1 -3.498 0.065 5.652 0.00 0.00 -0.283 OA ATOM 13 H LIG 1 -3.976 0.723 6.181 0.00 0.00 +0.000 HD ENDBRANCH 6 12 ENDBRANCH 1 3 BRANCH 1 14 ATOM 14 N LIG 1 -0.673 2.312 0.427 0.00 0.00 -0.103 NA ATOM 15 H LIG 1 -0.081 2.818 -0.231 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 N LIG 1 -1.981 2.675 0.155 0.00 0.00 -0.110 N ATOM 17 H LIG 1 -2.272 3.645 0.224 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 -2.889 1.694 -0.215 0.00 0.00 +0.278 C ATOM 19 O LIG 1 -2.630 0.497 -0.326 0.00 0.00 -0.270 OA BRANCH 18 20 ATOM 20 CA LIG 1 -4.283 2.264 -0.456 0.00 0.00 +0.203 C BRANCH 20 21 ATOM 21 N LIG 1 -4.959 2.249 0.840 0.00 0.00 -0.120 NA ATOM 22 H1 LIG 1 -4.413 2.424 1.655 0.00 0.00 +0.000 HD ATOM 23 H2 LIG 1 -5.955 2.268 0.848 0.00 0.00 +0.000 HD ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.074 1.428 -1.459 0.00 0.00 +0.210 C BRANCH 24 25 ATOM 25 O LIG 1 -4.396 1.443 -2.710 0.00 0.00 -0.218 OA ATOM 26 H LIG 1 -4.925 0.904 -3.320 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 10 ENDMDL MODEL 296 REMARK Name = DCSD000306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.464 -4.679 1.159 0.00 0.00 +0.050 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.957 -3.579 0.289 0.00 0.00 -0.020 A ATOM 3 C LIG 1 3.340 -2.466 0.860 0.00 0.00 -0.001 A ATOM 4 C LIG 1 2.865 -1.437 0.047 0.00 0.00 +0.037 A ATOM 5 C LIG 1 3.008 -1.521 -1.338 0.00 0.00 +0.139 A ATOM 6 C LIG 1 3.625 -2.634 -1.910 0.00 0.00 +0.037 A ATOM 7 C LIG 1 4.099 -3.663 -1.096 0.00 0.00 -0.001 A BRANCH 5 8 ATOM 8 O LIG 1 2.545 -0.512 -2.136 0.00 0.00 -0.472 OA BRANCH 8 9 ATOM 9 C LIG 1 1.195 -0.627 -2.591 0.00 0.00 +0.225 C ATOM 10 C LIG 1 0.857 0.637 -3.375 0.00 0.00 +0.055 C ATOM 11 C LIG 1 1.092 -1.857 -3.486 0.00 0.00 +0.055 C BRANCH 9 12 ATOM 12 C LIG 1 0.293 -0.669 -1.337 0.00 0.00 +0.400 C ATOM 13 O LIG 1 -0.411 -1.713 -1.213 0.00 0.00 -0.242 OA ATOM 14 O LIG 1 0.355 0.339 -0.578 0.00 0.00 -0.242 OA ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 3.427 -5.776 1.428 0.00 0.00 +0.120 C BRANCH 15 18 ATOM 16 C LIG 1 2.107 -5.196 3.447 0.00 0.00 +0.265 C ATOM 17 O LIG 1 2.962 -5.554 4.253 0.00 0.00 -0.268 OA ATOM 18 N LIG 1 2.244 -5.265 2.066 0.00 0.00 -0.201 N ATOM 19 H LIG 1 1.463 -5.006 1.467 0.00 0.00 +0.000 HD BRANCH 16 21 ATOM 20 C LIG 1 0.341 -5.055 5.204 0.00 0.00 +0.005 A ATOM 21 C LIG 1 0.813 -4.667 3.950 0.00 0.00 +0.055 A ATOM 22 C LIG 1 0.069 -3.784 3.168 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -1.146 -3.288 3.640 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -1.618 -3.676 4.894 0.00 0.00 +0.058 A ATOM 25 CL LIG 1 -3.118 -3.065 5.475 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 -0.875 -4.559 5.676 0.00 0.00 +0.011 A ENDBRANCH 16 21 ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 297 REMARK Name = DCSD000307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.128 N ATOM 8 H LIG 1 -0.323 0.116 3.636 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -1.039 0.560 2.110 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.341 C ATOM 11 O LIG 1 4.167 -2.256 -1.326 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 4.958 -2.759 0.777 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 6.115 -3.377 0.204 0.00 0.00 +0.209 C ATOM 14 C LIG 1 6.998 -3.898 1.318 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 2 10 TORSDOF 4 ENDMDL MODEL 298 REMARK Name = DCSD000308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.774 -5.536 1.552 0.00 0.00 +0.000 A ATOM 2 C LIG 1 4.657 -5.161 2.296 0.00 0.00 +0.005 A ATOM 3 C LIG 1 4.393 -3.805 2.553 0.00 0.00 +0.061 A ATOM 4 C LIG 1 3.204 -3.515 3.385 0.00 0.00 +0.270 C ATOM 5 O LIG 1 3.039 -4.205 4.393 0.00 0.00 -0.268 OA ATOM 6 N LIG 1 2.243 -2.615 2.959 0.00 0.00 -0.175 N ATOM 7 H LIG 1 1.350 -2.694 3.442 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 2.284 -1.606 1.973 0.00 0.00 +0.080 A ATOM 9 C LIG 1 3.436 -0.908 1.584 0.00 0.00 +0.045 A ATOM 10 S LIG 1 5.017 -1.102 2.383 0.00 0.00 -0.086 S ATOM 11 C LIG 1 3.339 0.091 0.600 0.00 0.00 +0.008 A ATOM 12 C LIG 1 2.111 0.407 0.021 0.00 0.00 +0.001 A ATOM 13 C LIG 1 0.962 -0.254 0.435 0.00 0.00 +0.001 A ATOM 14 C LIG 1 1.047 -1.243 1.414 0.00 0.00 +0.017 A ATOM 15 C LIG 1 5.266 -2.827 2.072 0.00 0.00 +0.034 A ATOM 16 C LIG 1 6.392 -3.216 1.331 0.00 0.00 +0.007 A ATOM 17 C LIG 1 6.643 -4.563 1.070 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 299 REMARK Name = DCSD000310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.420 -2.355 -0.379 0.00 0.00 +0.004 C ATOM 2 C LIG 1 2.464 -2.867 0.929 0.00 0.00 +0.015 C ATOM 3 C LIG 1 1.609 -2.332 1.904 0.00 0.00 +0.107 C ATOM 4 C LIG 1 0.723 -1.299 1.559 0.00 0.00 +0.178 C ATOM 5 C LIG 1 0.688 -0.800 0.257 0.00 0.00 +0.173 C ATOM 6 C LIG 1 1.667 -2.848 3.198 0.00 0.00 +0.293 C ATOM 7 N LIG 1 2.525 -3.840 3.534 0.00 0.00 -0.164 NA ATOM 8 C LIG 1 2.483 -4.345 4.929 0.00 0.00 +0.327 C ATOM 9 C LIG 1 3.892 -4.624 5.416 0.00 0.00 +0.112 C ATOM 10 C LIG 1 4.549 -5.585 4.464 0.00 0.00 -0.006 A ATOM 11 C LIG 1 4.263 -5.462 3.077 0.00 0.00 +0.063 A ATOM 12 C LIG 1 4.873 -6.373 2.192 0.00 0.00 +0.046 A ATOM 13 C LIG 1 5.736 -7.327 2.700 0.00 0.00 +0.177 A ATOM 14 O LIG 1 6.398 -8.268 1.972 0.00 0.00 -0.435 OA ATOM 15 C LIG 1 7.129 -8.953 3.010 0.00 0.00 +0.429 C ATOM 16 O LIG 1 6.890 -8.414 4.326 0.00 0.00 -0.435 OA ATOM 17 C LIG 1 6.016 -7.412 4.040 0.00 0.00 +0.176 A ATOM 18 C LIG 1 5.442 -6.554 4.950 0.00 0.00 +0.036 A ATOM 19 C LIG 1 3.360 -4.393 2.607 0.00 0.00 +0.226 C ATOM 20 C LIG 1 3.337 -3.898 1.291 0.00 0.00 +0.070 C ATOM 21 C LIG 1 1.537 -1.327 -0.712 0.00 0.00 +0.040 C ENDROOT BRANCH 4 22 ATOM 22 O LIG 1 -0.122 -0.761 2.490 0.00 0.00 -0.468 OA ATOM 23 C LIG 1 -1.404 -1.368 2.622 0.00 0.00 +0.253 C ENDBRANCH 4 22 BRANCH 5 24 ATOM 24 O LIG 1 -0.170 0.203 -0.081 0.00 0.00 -0.468 OA ATOM 25 C LIG 1 -0.139 0.653 -1.434 0.00 0.00 +0.253 C ENDBRANCH 5 24 TORSDOF 2 ENDMDL MODEL 300 REMARK Name = DCSD000311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.420 -2.355 -0.379 0.00 0.00 +0.004 C ATOM 2 C LIG 1 2.464 -2.867 0.929 0.00 0.00 +0.015 C ATOM 3 C LIG 1 1.609 -2.332 1.904 0.00 0.00 +0.107 C ATOM 4 C LIG 1 0.723 -1.299 1.559 0.00 0.00 +0.178 C ATOM 5 C LIG 1 0.688 -0.800 0.257 0.00 0.00 +0.173 C ATOM 6 C LIG 1 1.667 -2.848 3.198 0.00 0.00 -0.050 C ATOM 7 N LIG 1 2.525 -3.840 3.534 0.00 0.00 -0.164 NA ATOM 8 C LIG 1 2.483 -4.345 4.929 0.00 0.00 +0.289 C ATOM 9 C LIG 1 3.892 -4.624 5.416 0.00 0.00 +0.112 C ATOM 10 C LIG 1 4.549 -5.585 4.464 0.00 0.00 -0.006 A ATOM 11 C LIG 1 4.263 -5.462 3.077 0.00 0.00 +0.063 A ATOM 12 C LIG 1 4.873 -6.373 2.192 0.00 0.00 -0.297 A ATOM 13 C LIG 1 5.736 -7.327 2.700 0.00 0.00 +0.177 A ATOM 14 O LIG 1 6.398 -8.268 1.972 0.00 0.00 -0.435 OA ATOM 15 C LIG 1 7.129 -8.953 3.010 0.00 0.00 +0.429 C ATOM 16 O LIG 1 6.890 -8.414 4.326 0.00 0.00 -0.435 OA ATOM 17 C LIG 1 6.016 -7.412 4.040 0.00 0.00 +0.176 A ATOM 18 C LIG 1 5.442 -6.554 4.950 0.00 0.00 +0.036 A ATOM 19 C LIG 1 3.360 -4.393 2.607 0.00 0.00 +0.226 C ATOM 20 C LIG 1 3.337 -3.898 1.291 0.00 0.00 -0.197 C ATOM 21 C LIG 1 1.537 -1.327 -0.712 0.00 0.00 +0.040 C ENDROOT BRANCH 4 22 ATOM 22 O LIG 1 -0.122 -0.761 2.490 0.00 0.00 -0.468 OA ATOM 23 C LIG 1 -1.404 -1.368 2.622 0.00 0.00 +0.253 C ENDBRANCH 4 22 BRANCH 5 24 ATOM 24 O LIG 1 -0.170 0.203 -0.081 0.00 0.00 -0.468 OA ATOM 25 C LIG 1 -0.139 0.653 -1.434 0.00 0.00 +0.253 C ENDBRANCH 5 24 TORSDOF 2 ENDMDL MODEL 301 REMARK Name = DCSD000313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.464 -0.486 1.471 0.00 0.00 +0.226 C ATOM 2 O LIG 1 1.973 0.483 2.013 0.00 0.00 -0.275 OA ATOM 3 N LIG 1 2.053 -1.709 1.160 0.00 0.00 -0.271 N ATOM 4 C LIG 1 1.161 -2.593 0.449 0.00 0.00 +0.094 C ATOM 5 C LIG 1 -0.209 -2.027 0.766 0.00 0.00 +0.031 C ATOM 6 C LIG 1 0.045 -0.536 0.953 0.00 0.00 +0.087 C ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.442 -2.051 1.379 0.00 0.00 +0.183 C BRANCH 7 8 ATOM 8 C LIG 1 4.251 -1.708 0.149 0.00 0.00 +0.281 C ATOM 9 O LIG 1 3.767 -1.266 -0.889 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 5.590 -1.998 0.305 0.00 0.00 -0.086 N ATOM 11 H LIG 1 6.272 -1.829 -0.428 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 5.939 -2.397 1.170 0.00 0.00 +0.000 HD ENDBRANCH 7 8 ENDBRANCH 3 7 TORSDOF 2 ENDMDL MODEL 302 REMARK Name = DCSD000314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.800 -5.407 -0.195 0.00 0.00 -0.000 A ATOM 2 C LIG 1 0.774 -4.353 -1.109 0.00 0.00 -0.000 A ATOM 3 C LIG 1 0.925 -3.040 -0.663 0.00 0.00 -0.002 A ATOM 4 C LIG 1 1.101 -2.780 0.696 0.00 0.00 +0.003 A ATOM 5 C LIG 1 1.127 -3.834 1.609 0.00 0.00 -0.002 A ATOM 6 C LIG 1 0.976 -5.147 1.164 0.00 0.00 -0.000 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 0.343 -9.395 -1.549 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.778 -8.649 -1.188 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -0.628 -7.335 -0.743 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.644 -6.769 -0.657 0.00 0.00 -0.000 A ATOM 11 C LIG 1 1.765 -7.516 -1.018 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.615 -8.829 -1.464 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 4 13 ATOM 13 C LIG 1 1.265 -1.355 1.179 0.00 0.00 +0.132 C BRANCH 13 14 ATOM 14 C LIG 1 2.704 -0.886 1.175 0.00 0.00 +0.003 A ATOM 15 C LIG 1 3.154 -0.010 2.163 0.00 0.00 -0.002 A ATOM 16 C LIG 1 4.480 0.423 2.160 0.00 0.00 -0.000 A ATOM 17 C LIG 1 5.356 -0.020 1.169 0.00 0.00 +0.000 A ATOM 18 C LIG 1 4.907 -0.896 0.181 0.00 0.00 -0.000 A ATOM 19 C LIG 1 3.580 -1.329 0.185 0.00 0.00 -0.002 A ENDBRANCH 13 14 BRANCH 13 20 ATOM 20 N LIG 1 0.428 -0.448 0.394 0.00 0.00 -0.302 N ATOM 21 C LIG 1 -0.979 -0.155 0.713 0.00 0.00 +0.099 C ATOM 22 C LIG 1 -1.247 0.797 -0.416 0.00 0.00 +0.119 C ATOM 23 N LIG 1 -0.226 0.990 -1.186 0.00 0.00 -0.222 NA ATOM 24 C LIG 1 0.770 0.210 -0.652 0.00 0.00 +0.179 C ENDBRANCH 13 20 ENDBRANCH 4 13 TORSDOF 4 ENDMDL MODEL 303 REMARK Name = DCSD000315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.250 3.336 -0.167 0.00 0.00 +0.228 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.764 4.702 -0.078 0.00 0.00 -0.189 NA ATOM 3 H LIG 1 2.454 4.844 -0.815 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 4 C LIG 1 4.540 5.976 1.776 0.00 0.00 +0.171 C ATOM 5 S LIG 1 2.967 6.653 1.350 0.00 0.00 -0.022 S ATOM 6 C LIG 1 2.385 4.946 1.217 0.00 0.00 +0.204 C ATOM 7 N LIG 1 3.503 4.025 1.496 0.00 0.00 -0.123 NA ATOM 8 S LIG 1 5.842 6.974 2.130 0.00 0.00 -0.021 S ATOM 9 N LIG 1 4.589 4.594 1.786 0.00 0.00 -0.132 NA ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 N LIG 1 0.644 3.135 -1.483 0.00 0.00 -0.189 NA ATOM 11 H LIG 1 -0.116 3.803 -1.603 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 0.122 1.782 -1.619 0.00 0.00 +0.204 C ATOM 13 S LIG 1 -0.680 1.550 -3.224 0.00 0.00 -0.022 S ATOM 14 C LIG 1 0.427 0.199 -3.468 0.00 0.00 +0.171 C ATOM 15 S LIG 1 0.395 -0.698 -4.887 0.00 0.00 -0.021 S ATOM 16 N LIG 1 1.288 -0.039 -2.413 0.00 0.00 -0.132 NA ATOM 17 N LIG 1 1.159 0.748 -1.439 0.00 0.00 -0.123 NA ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 304 REMARK Name = DCSD000316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.400 -2.159 -2.167 0.00 0.00 +0.008 C ATOM 2 C LIG 1 0.215 -1.339 -1.561 0.00 0.00 +0.030 C ATOM 3 C LIG 1 0.529 -0.971 -0.044 0.00 0.00 +0.016 C ATOM 4 C LIG 1 1.647 0.210 0.185 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.652 0.948 1.574 0.00 0.00 +0.011 C ATOM 6 C LIG 1 0.202 1.336 2.276 0.00 0.00 +0.025 C ATOM 7 C LIG 1 0.441 0.903 3.734 0.00 0.00 +0.152 C ATOM 8 O LIG 1 -0.483 0.824 4.575 0.00 0.00 -0.223 OA ATOM 9 C LIG 1 1.616 0.123 3.848 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -0.785 0.482 1.617 0.00 0.00 +0.002 C ATOM 11 C LIG 1 -0.073 2.854 2.150 0.00 0.00 +0.002 C ATOM 12 C LIG 1 2.243 0.121 2.645 0.00 0.00 -0.002 C ATOM 13 C LIG 1 1.410 1.179 -0.899 0.00 0.00 -0.000 C ATOM 14 C LIG 1 0.705 1.116 -2.057 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -0.655 -0.480 0.673 0.00 0.00 -0.004 C ATOM 16 C LIG 1 0.006 -0.024 -2.511 0.00 0.00 -0.038 C ATOM 17 C LIG 1 -1.152 0.089 -3.118 0.00 0.00 +0.034 C ATOM 18 C LIG 1 -2.351 -0.737 -3.147 0.00 0.00 +0.195 C ATOM 19 O LIG 1 -3.372 -0.500 -3.769 0.00 0.00 -0.287 OA ATOM 20 C LIG 1 -2.108 -1.890 -2.303 0.00 0.00 +0.038 C ATOM 21 C LIG 1 -1.085 -2.086 -1.701 0.00 0.00 -0.020 C ENDROOT TORSDOF 0 ENDMDL MODEL 305 REMARK Name = DCSD000317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.988 4.862 -0.641 0.00 0.00 +0.148 A ATOM 2 O LIG 1 1.846 4.086 -0.513 0.00 0.00 -0.453 OA ATOM 3 C LIG 1 1.991 2.730 -0.363 0.00 0.00 +0.155 A ATOM 4 C LIG 1 3.235 2.102 -0.326 0.00 0.00 +0.116 A ATOM 5 C LIG 1 4.448 2.923 -0.451 0.00 0.00 +0.205 A ATOM 6 O LIG 1 5.572 2.439 -0.422 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 3.322 0.717 -0.171 0.00 0.00 +0.243 A ATOM 8 C LIG 1 2.153 -0.037 -0.054 0.00 0.00 +0.268 A ATOM 9 C LIG 1 0.907 0.591 -0.091 0.00 0.00 +0.186 A ATOM 10 C LIG 1 0.824 1.975 -0.246 0.00 0.00 +0.078 A ATOM 11 C LIG 1 4.239 4.376 -0.614 0.00 0.00 +0.080 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 3.163 6.984 -1.928 0.00 0.00 +0.006 A ATOM 13 C LIG 1 2.718 6.306 -0.792 0.00 0.00 +0.035 A ATOM 14 C LIG 1 2.018 6.993 0.200 0.00 0.00 +0.006 A ATOM 15 C LIG 1 1.763 8.357 0.057 0.00 0.00 +0.042 A ATOM 16 C LIG 1 2.208 9.034 -1.079 0.00 0.00 +0.196 A ATOM 17 C LIG 1 2.909 8.347 -2.071 0.00 0.00 +0.042 A BRANCH 16 18 ATOM 18 O LIG 1 1.960 10.365 -1.218 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 1.467 10.697 -0.451 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 7 20 ATOM 20 O LIG 1 4.520 0.068 -0.130 0.00 0.00 -0.283 OA ATOM 21 H LIG 1 5.247 0.703 -0.221 0.00 0.00 +0.000 HD ENDBRANCH 7 20 BRANCH 8 22 ATOM 22 O LIG 1 2.225 -1.391 0.098 0.00 0.00 -0.280 OA ATOM 23 H LIG 1 3.151 -1.677 0.105 0.00 0.00 +0.000 HD ENDBRANCH 8 22 BRANCH 9 24 ATOM 24 O LIG 1 -0.244 -0.142 0.023 0.00 0.00 -0.447 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.096 0.172 1.120 0.00 0.00 +0.322 C ATOM 26 O LIG 1 -2.038 1.183 0.754 0.00 0.00 -0.307 OA ATOM 27 C LIG 1 -2.829 0.811 -0.370 0.00 0.00 +0.254 C ATOM 28 C LIG 1 -3.638 -0.459 -0.103 0.00 0.00 +0.223 C ATOM 29 C LIG 1 -2.723 -1.582 0.397 0.00 0.00 +0.222 C ATOM 30 C LIG 1 -1.837 -1.097 1.542 0.00 0.00 +0.254 C BRANCH 27 31 ATOM 31 C LIG 1 -3.821 1.938 -0.580 0.00 0.00 +0.394 C ATOM 32 O LIG 1 -3.730 2.522 -1.696 0.00 0.00 -0.243 OA ATOM 33 O LIG 1 -4.609 2.149 0.383 0.00 0.00 -0.243 OA ENDBRANCH 27 31 BRANCH 28 34 ATOM 34 O LIG 1 -4.256 -0.873 -1.321 0.00 0.00 -0.217 OA ATOM 35 H LIG 1 -4.829 -0.142 -1.599 0.00 0.00 +0.000 HD ENDBRANCH 28 34 BRANCH 29 36 ATOM 36 O LIG 1 -3.522 -2.682 0.822 0.00 0.00 -0.217 OA ATOM 37 H LIG 1 -4.090 -2.352 1.536 0.00 0.00 +0.000 HD ENDBRANCH 29 36 BRANCH 30 38 ATOM 38 O LIG 1 -0.879 -2.115 1.851 0.00 0.00 -0.213 OA ATOM 39 H LIG 1 -0.341 -1.769 2.577 0.00 0.00 +0.000 HD ENDBRANCH 30 38 ENDBRANCH 24 25 ENDBRANCH 9 24 TORSDOF 10 ENDMDL MODEL 306 REMARK Name = DCSD000318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.774 2.811 -7.786 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.450 3.473 -8.811 0.00 0.00 +0.035 A ATOM 3 BR LIG 1 1.666 3.608 -10.526 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 3.705 4.033 -8.571 0.00 0.00 +0.015 A ATOM 5 C LIG 1 4.283 3.931 -7.306 0.00 0.00 +0.051 A ATOM 6 BR LIG 1 5.993 4.713 -7.037 0.00 0.00 -0.048 Br ATOM 7 C LIG 1 3.607 3.269 -6.281 0.00 0.00 +0.093 A ATOM 8 C LIG 1 2.352 2.709 -6.521 0.00 0.00 +0.012 A ENDROOT BRANCH 7 9 ATOM 9 N LIG 1 4.179 3.159 -4.991 0.00 0.00 -0.128 N ATOM 10 H LIG 1 5.055 3.601 -4.811 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.652 2.723 -4.265 0.00 0.00 +0.000 HD ENDBRANCH 7 9 BRANCH 8 12 ATOM 12 C LIG 1 1.599 1.993 -5.438 0.00 0.00 +0.101 C BRANCH 12 13 ATOM 13 N LIG 1 1.331 2.860 -4.291 0.00 0.00 -0.269 NA ATOM 14 C LIG 1 0.582 4.044 -4.710 0.00 0.00 +0.090 C BRANCH 13 15 ATOM 15 C LIG 1 0.598 2.130 -3.259 0.00 0.00 +0.058 C ATOM 16 C LIG 1 0.323 3.051 -2.065 0.00 0.00 +0.016 C ATOM 17 C LIG 1 -0.376 2.301 -0.933 0.00 0.00 +0.001 C ATOM 18 C LIG 1 0.408 1.062 -0.511 0.00 0.00 +0.000 C ATOM 19 C LIG 1 0.695 0.145 -1.697 0.00 0.00 +0.001 C ATOM 20 C LIG 1 1.395 0.893 -2.830 0.00 0.00 +0.016 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 8 12 TORSDOF 4 ENDMDL MODEL 307 REMARK Name = DCSD000319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.716 1.976 3.696 0.00 0.00 +0.074 A ATOM 2 C LIG 1 5.574 1.616 4.412 0.00 0.00 +0.147 A ATOM 3 C LIG 1 4.789 0.546 3.982 0.00 0.00 +0.103 A ATOM 4 C LIG 1 5.146 -0.164 2.836 0.00 0.00 +0.147 A ATOM 5 C LIG 1 6.288 0.196 2.119 0.00 0.00 +0.074 A ATOM 6 C LIG 1 7.073 1.266 2.550 0.00 0.00 +0.145 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 5.244 2.324 5.529 0.00 0.00 -0.471 OA ATOM 8 C LIG 1 5.781 1.866 6.768 0.00 0.00 +0.253 C ENDBRANCH 2 7 BRANCH 3 9 ATOM 9 C LIG 1 3.569 0.162 4.747 0.00 0.00 +0.179 C ATOM 10 O LIG 1 3.501 -0.963 5.237 0.00 0.00 -0.291 OA BRANCH 9 11 ATOM 11 C LIG 1 2.459 1.189 4.913 0.00 0.00 +0.071 C BRANCH 11 12 ATOM 12 C LIG 1 1.103 0.711 4.381 0.00 0.00 +0.025 C BRANCH 12 13 ATOM 13 C LIG 1 1.120 0.338 2.900 0.00 0.00 +0.072 C BRANCH 13 14 ATOM 14 N LIG 1 1.479 1.469 2.037 0.00 0.00 -0.273 NA ATOM 15 C LIG 1 0.466 2.522 2.114 0.00 0.00 +0.072 C ATOM 16 C LIG 1 0.745 3.353 0.870 0.00 0.00 +0.019 C ATOM 17 C LIG 1 1.420 2.394 -0.106 0.00 0.00 +0.019 C ATOM 18 C LIG 1 1.498 1.065 0.631 0.00 0.00 +0.072 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 3 9 BRANCH 4 19 ATOM 19 O LIG 1 4.393 -1.212 2.398 0.00 0.00 -0.471 OA ATOM 20 C LIG 1 4.835 -1.879 1.217 0.00 0.00 +0.253 C ENDBRANCH 4 19 BRANCH 6 21 ATOM 21 O LIG 1 8.187 1.616 1.851 0.00 0.00 -0.471 OA ATOM 22 C LIG 1 8.493 0.848 0.689 0.00 0.00 +0.253 C ENDBRANCH 6 21 TORSDOF 8 ENDMDL MODEL 308 REMARK Name = DCSD000320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.102 -1.565 -2.582 0.00 0.00 -0.264 NA ATOM 2 C LIG 1 4.587 -2.939 -2.381 0.00 0.00 +0.090 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.939 -1.540 -3.429 0.00 0.00 +0.099 C BRANCH 3 8 ATOM 4 C LIG 1 -0.297 0.466 0.075 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -0.191 1.415 -0.942 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.623 1.179 -2.062 0.00 0.00 -0.000 A ATOM 7 C LIG 1 1.340 -0.038 -2.151 0.00 0.00 -0.003 A ATOM 8 C LIG 1 2.154 -0.275 -3.271 0.00 0.00 -0.006 A ATOM 9 C LIG 1 2.260 0.675 -4.287 0.00 0.00 -0.003 A ATOM 10 C LIG 1 1.555 1.872 -4.199 0.00 0.00 -0.000 A ATOM 11 C LIG 1 1.221 -0.983 -1.119 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.741 2.123 -3.094 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.408 -0.731 -0.013 0.00 0.00 +0.000 A ENDBRANCH 3 8 ENDBRANCH 1 3 BRANCH 1 14 ATOM 14 C LIG 1 5.185 -0.738 -3.135 0.00 0.00 +0.099 C BRANCH 14 15 ATOM 15 C LIG 1 6.145 -0.286 -2.073 0.00 0.00 -0.006 A ATOM 16 C LIG 1 7.398 -0.890 -1.965 0.00 0.00 -0.003 A ATOM 17 C LIG 1 8.291 -0.471 -0.978 0.00 0.00 -0.005 A ATOM 18 C LIG 1 7.931 0.552 -0.100 0.00 0.00 -0.023 A ATOM 19 C LIG 1 6.678 1.155 -0.209 0.00 0.00 -0.005 A ATOM 20 C LIG 1 5.785 0.736 -1.195 0.00 0.00 -0.003 A BRANCH 18 21 ATOM 21 C LIG 1 8.886 1.001 0.954 0.00 0.00 +0.019 C ATOM 22 C LIG 1 10.260 0.253 0.978 0.00 0.00 +0.004 C ATOM 23 C LIG 1 9.239 2.512 0.790 0.00 0.00 +0.004 C ATOM 24 C LIG 1 8.284 0.811 2.380 0.00 0.00 +0.004 C ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 5 ENDMDL MODEL 309 REMARK Name = DCSD000321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.122 -3.773 0.125 0.00 0.00 +0.441 C ATOM 2 O LIG 1 -5.018 -4.566 1.055 0.00 0.00 -0.223 OA ATOM 3 N LIG 1 -6.255 -3.616 -0.635 0.00 0.00 -0.048 N ATOM 4 H LIG 1 -6.293 -2.946 -1.395 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 -7.072 -4.183 -0.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 6 O LIG 1 -4.133 -2.926 -0.297 0.00 0.00 -0.432 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.905 -2.995 0.414 0.00 0.00 +0.210 C BRANCH 7 8 ATOM 8 C LIG 1 -1.931 -1.992 -0.189 0.00 0.00 +0.048 C BRANCH 8 9 ATOM 9 C LIG 1 -0.580 -2.024 0.520 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.404 -1.052 -0.112 0.00 0.00 +0.000 C ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 4 ENDMDL MODEL 310 REMARK Name = DCSD000322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.594 -3.269 -3.607 0.00 0.00 +0.010 A ATOM 2 C LIG 1 -5.429 -3.051 -2.239 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -6.531 -2.725 -1.448 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -7.796 -2.616 -2.024 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -7.961 -2.834 -3.392 0.00 0.00 +0.196 A ATOM 6 C LIG 1 -6.859 -3.161 -4.184 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -4.082 -3.166 -1.625 0.00 0.00 +0.341 C ATOM 8 O LIG 1 -3.079 -3.448 -2.261 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 -4.138 -2.916 -0.288 0.00 0.00 -0.445 OA BRANCH 9 10 ATOM 10 C LIG 1 -2.905 -2.995 0.414 0.00 0.00 +0.209 C BRANCH 10 11 ATOM 11 C LIG 1 -3.155 -2.688 1.884 0.00 0.00 +0.048 C BRANCH 11 12 ATOM 12 C LIG 1 -1.865 -2.739 2.697 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -2.112 -2.390 4.156 0.00 0.00 +0.000 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 O LIG 1 -9.196 -2.729 -3.954 0.00 0.00 -0.287 OA ATOM 15 H LIG 1 -9.148 -2.908 -4.907 0.00 0.00 +0.000 HD ENDBRANCH 5 14 TORSDOF 6 ENDMDL MODEL 311 REMARK Name = DCSD000323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.412 -3.332 3.481 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -2.669 -2.269 2.614 0.00 0.00 +0.061 A ATOM 3 CL LIG 1 -4.048 -1.247 2.814 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 -1.801 -2.009 1.554 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.676 -2.810 1.360 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.419 -3.873 2.226 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -1.287 -4.133 3.287 0.00 0.00 +0.061 A ATOM 8 CL LIG 1 -0.928 -5.464 4.330 0.00 0.00 -0.082 Cl ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -3.322 -3.605 4.592 0.00 0.00 +0.197 C ATOM 10 O LIG 1 -4.279 -4.371 4.433 0.00 0.00 -0.286 OA BRANCH 9 12 ATOM 11 C LIG 1 -2.076 -2.115 6.165 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -3.141 -2.986 5.936 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -4.037 -3.279 6.964 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -3.867 -2.701 8.222 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -2.803 -1.830 8.451 0.00 0.00 +0.058 A ATOM 16 CL LIG 1 -2.593 -1.117 10.004 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 -1.907 -1.537 7.423 0.00 0.00 +0.011 A ENDBRANCH 9 12 ENDBRANCH 1 9 BRANCH 5 18 ATOM 18 C LIG 1 0.256 -2.531 0.219 0.00 0.00 +0.157 C BRANCH 18 19 ATOM 19 N LIG 1 1.470 -1.908 0.738 0.00 0.00 -0.211 N ATOM 20 N LIG 1 2.539 -2.644 1.082 0.00 0.00 -0.062 NA ATOM 21 N LIG 1 3.537 -1.760 1.560 0.00 0.00 -0.122 NA ATOM 22 C LIG 1 3.042 -0.569 1.478 0.00 0.00 +0.195 C ATOM 23 C LIG 1 1.664 -0.467 0.927 0.00 0.00 +0.193 C BRANCH 22 24 ATOM 24 C LIG 1 3.794 0.620 1.936 0.00 0.00 +0.307 C ATOM 25 O LIG 1 4.861 0.927 1.427 0.00 0.00 -0.265 OA ATOM 26 N LIG 1 3.166 1.290 2.951 0.00 0.00 -0.082 N ATOM 27 H LIG 1 3.544 2.127 3.383 0.00 0.00 +0.000 HD ATOM 28 H LIG 1 2.278 0.932 3.289 0.00 0.00 +0.000 HD ENDBRANCH 22 24 BRANCH 23 29 ATOM 29 N LIG 1 1.688 0.334 -0.281 0.00 0.00 -0.106 NA ATOM 30 H LIG 1 0.998 0.160 -0.986 0.00 0.00 +0.000 HD ATOM 31 H LIG 1 2.252 1.162 -0.295 0.00 0.00 +0.000 HD ENDBRANCH 23 29 ENDBRANCH 18 19 ENDBRANCH 5 18 TORSDOF 6 ENDMDL MODEL 312 REMARK Name = DCSD000324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.251 1.991 -0.798 0.00 0.00 -0.500 C ATOM 2 C LIG 1 0.621 0.521 -0.737 0.00 0.00 +0.000 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.073 2.833 -1.782 0.00 0.00 +0.000 C ATOM 4 O LIG 1 1.262 4.029 -1.415 0.00 0.00 -0.500 OA ATOM 5 O LIG 1 1.456 2.253 -2.835 0.00 0.00 -0.500 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 O LIG 1 0.441 2.547 0.501 0.00 0.00 +0.000 OA ATOM 7 H LIG 1 0.124 3.462 0.458 0.00 0.00 -0.500 HD ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 313 REMARK Name = DCSD000325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.998 -2.064 -1.807 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.768 -2.384 -0.515 0.00 0.00 +0.000 C ATOM 3 O LIG 1 -2.967 -1.996 -0.463 0.00 0.00 -0.500 OA ATOM 4 O LIG 1 -1.091 -3.006 0.354 0.00 0.00 -0.500 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 -0.736 -3.323 -2.437 0.00 0.00 +0.000 OA ATOM 6 H LIG 1 -1.600 -3.724 -2.609 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 7 ATOM 7 C LIG 1 0.309 -1.272 -1.746 0.00 0.00 +0.000 C BRANCH 7 8 ATOM 8 O LIG 1 1.291 -2.032 -1.039 0.00 0.00 +0.000 OA ATOM 9 H LIG 1 0.963 -2.125 -0.132 0.00 0.00 +0.000 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 0.145 0.091 -1.080 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 O LIG 1 1.402 0.761 -1.097 0.00 0.00 +0.000 OA ATOM 12 H LIG 1 1.263 1.620 -0.668 0.00 0.00 -0.500 HD ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 1 7 TORSDOF 6 ENDMDL MODEL 314 REMARK Name = DCSD000326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.379 0.349 0.276 0.00 0.00 +0.019 C ATOM 2 C LIG 1 2.663 -0.828 -0.425 0.00 0.00 +0.001 C ATOM 3 C LIG 1 1.543 -1.443 0.414 0.00 0.00 +0.000 C ATOM 4 C LIG 1 0.539 -0.391 0.872 0.00 0.00 +0.000 C ATOM 5 C LIG 1 1.218 0.761 1.603 0.00 0.00 +0.000 C ATOM 6 C LIG 1 2.338 1.380 0.767 0.00 0.00 +0.001 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 4.233 -0.160 1.453 0.00 0.00 +0.089 C BRANCH 7 8 ATOM 8 C LIG 1 5.258 -1.168 1.002 0.00 0.00 +0.261 C ATOM 9 O LIG 1 6.141 -0.947 0.178 0.00 0.00 -0.272 OA ATOM 10 N LIG 1 5.086 -2.382 1.633 0.00 0.00 -0.088 N ATOM 11 H LIG 1 5.700 -3.165 1.434 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 4.333 -2.494 2.304 0.00 0.00 +0.000 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 1 13 ATOM 13 C LIG 1 4.322 1.032 -0.732 0.00 0.00 +0.115 C BRANCH 13 14 ATOM 14 C LIG 1 3.634 1.989 -1.692 0.00 0.00 +0.365 C ATOM 15 O LIG 1 4.052 3.179 -1.596 0.00 0.00 -0.246 OA ATOM 16 O LIG 1 2.749 1.513 -2.454 0.00 0.00 -0.246 OA ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 315 REMARK Name = DCSD000328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.678 3.533 -1.705 0.00 0.00 +0.004 C ATOM 2 C LIG 1 -0.606 2.844 -0.802 0.00 0.00 +0.016 C ATOM 3 C LIG 1 -1.105 1.391 -0.375 0.00 0.00 +0.016 C ATOM 4 C LIG 1 -0.965 0.238 -1.547 0.00 0.00 +0.029 C ATOM 5 C LIG 1 -0.911 -1.262 -1.078 0.00 0.00 +0.016 C ATOM 6 C LIG 1 0.057 -1.650 0.213 0.00 0.00 +0.030 C ATOM 7 C LIG 1 -0.764 -2.783 0.983 0.00 0.00 +0.136 C ATOM 8 O LIG 1 -0.381 -4.122 0.525 0.00 0.00 -0.456 OA ATOM 9 C LIG 1 0.018 -4.871 1.616 0.00 0.00 +0.317 C ATOM 10 O LIG 1 0.403 -6.027 1.614 0.00 0.00 -0.250 OA ATOM 11 C LIG 1 -0.093 -4.056 2.783 0.00 0.00 +0.113 C ATOM 12 C LIG 1 -2.132 -2.510 0.532 0.00 0.00 +0.040 C ATOM 13 C LIG 1 -0.549 -2.838 2.422 0.00 0.00 +0.052 C ATOM 14 C LIG 1 0.134 -0.405 0.987 0.00 0.00 +0.003 C ATOM 15 C LIG 1 1.459 -2.112 -0.275 0.00 0.00 +0.003 C ATOM 16 C LIG 1 -2.215 -1.717 -0.564 0.00 0.00 -0.000 C ATOM 17 C LIG 1 0.258 0.595 -2.288 0.00 0.00 -0.032 C ATOM 18 C LIG 1 0.951 1.566 -2.343 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -0.342 0.842 0.753 0.00 0.00 -0.004 C ATOM 20 C LIG 1 0.782 2.792 -1.660 0.00 0.00 -0.021 C ATOM 21 C LIG 1 1.815 3.446 -1.184 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.093 4.267 -0.016 0.00 0.00 +0.173 C ATOM 23 O LIG 1 3.157 4.796 0.249 0.00 0.00 -0.291 OA ATOM 24 C LIG 1 0.883 4.342 0.775 0.00 0.00 +0.070 C ATOM 25 C LIG 1 -0.269 3.701 0.383 0.00 0.00 +0.012 C ENDROOT TORSDOF 0 ENDMDL MODEL 316 REMARK Name = DCSD000329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.590 3.527 -1.855 0.00 0.00 +0.145 C ATOM 2 N LIG 1 2.000 4.386 -2.757 0.00 0.00 -0.172 N ATOM 3 H LIG 1 1.367 3.943 -3.418 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.156 5.762 -2.881 0.00 0.00 +0.267 C ATOM 5 O LIG 1 2.789 6.496 -2.125 0.00 0.00 -0.271 OA ATOM 6 C LIG 1 1.301 6.359 -3.999 0.00 0.00 +0.195 C ATOM 7 N LIG 1 1.493 5.587 -5.221 0.00 0.00 -0.194 N ATOM 8 H LIG 1 1.946 4.680 -5.155 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 1.086 6.036 -6.471 0.00 0.00 +0.264 C ATOM 10 O LIG 1 0.508 7.100 -6.683 0.00 0.00 -0.271 OA ATOM 11 CA LIG 1 1.390 5.030 -7.573 0.00 0.00 +0.205 C ATOM 12 N LIG 1 0.353 4.013 -7.473 0.00 0.00 -0.194 N ATOM 13 H LIG 1 -0.613 4.292 -7.620 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 0.619 2.680 -7.186 0.00 0.00 +0.261 C ATOM 15 O LIG 1 1.742 2.209 -7.022 0.00 0.00 -0.272 OA ATOM 16 CA LIG 1 -0.658 1.851 -7.073 0.00 0.00 +0.191 C ATOM 17 C LIG 1 -1.364 2.092 -5.734 0.00 0.00 +0.143 C ATOM 18 N LIG 1 -0.522 1.762 -4.594 0.00 0.00 -0.202 N ATOM 19 H LIG 1 0.328 2.305 -4.473 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -0.840 0.807 -3.640 0.00 0.00 +0.265 C ATOM 21 O LIG 1 -1.815 0.060 -3.704 0.00 0.00 -0.271 OA ATOM 22 C LIG 1 0.249 0.632 -2.578 0.00 0.00 +0.097 C ATOM 23 N LIG 1 0.851 1.927 -2.293 0.00 0.00 -0.189 N ATOM 24 H LIG 1 0.251 2.744 -2.356 0.00 0.00 +0.000 HD ATOM 25 C LIG 1 3.516 3.839 -0.938 0.00 0.00 +0.112 C ATOM 26 C LIG 1 2.179 2.086 -1.931 0.00 0.00 +0.282 C ATOM 27 O LIG 1 2.966 1.172 -1.702 0.00 0.00 -0.267 OA ENDROOT BRANCH 22 28 ATOM 28 C LIG 1 -0.299 -0.001 -1.305 0.00 0.00 +0.089 C ATOM 29 N LIG 1 0.777 -0.180 -0.341 0.00 0.00 -0.062 N ATOM 30 H LIG 1 1.694 -0.404 -0.718 0.00 0.00 -0.020 HD ATOM 31 C LIG 1 0.610 -0.191 1.031 0.00 0.00 +0.475 C ATOM 32 N LIG 1 -0.661 0.085 1.496 0.00 0.00 -0.061 N ATOM 33 H LIG 1 -0.821 0.084 2.499 0.00 0.00 +0.000 HD ATOM 34 C LIG 1 -1.823 0.274 0.652 0.00 0.00 +0.211 C ATOM 35 N LIG 1 1.600 -0.432 1.848 0.00 0.00 +0.127 NA ATOM 36 H LIG 1 2.439 -0.608 1.295 0.00 0.00 +0.000 HD ATOM 37 C LIG 1 -1.396 0.869 -0.684 0.00 0.00 +0.334 C ENDBRANCH 22 28 BRANCH 25 38 ATOM 38 N LIG 1 3.978 5.103 -0.761 0.00 0.00 -0.157 N ATOM 39 H LIG 1 3.994 5.717 -1.574 0.00 0.00 +0.000 HD ATOM 40 C LIG 1 4.431 5.607 0.457 0.00 0.00 +0.363 C ATOM 41 O LIG 1 4.470 4.981 1.515 0.00 0.00 -0.247 OA ATOM 42 N LIG 1 4.847 6.923 0.351 0.00 0.00 -0.068 N ATOM 43 H LIG 1 5.204 7.427 1.156 0.00 0.00 +0.000 HD ATOM 44 H LIG 1 4.795 7.391 -0.548 0.00 0.00 +0.000 HD ENDBRANCH 25 38 BRANCH 16 45 ATOM 45 N LIG 1 -0.309 0.441 -7.245 0.00 0.00 -0.121 NA ATOM 46 H1 LIG 1 -0.943 -0.243 -6.895 0.00 0.00 +0.000 HD ATOM 47 H2 LIG 1 0.431 0.216 -7.872 0.00 0.00 +0.000 HD ENDBRANCH 16 45 BRANCH 11 48 ATOM 48 C LIG 1 1.375 5.668 -8.955 0.00 0.00 +0.213 C BRANCH 48 49 ATOM 49 O LIG 1 2.604 6.343 -9.157 0.00 0.00 -0.218 OA ATOM 50 H LIG 1 2.568 6.740 -10.044 0.00 0.00 +0.000 HD ENDBRANCH 48 49 ENDBRANCH 11 48 BRANCH 6 51 ATOM 51 C LIG 1 -0.165 6.387 -3.575 0.00 0.00 +0.146 C BRANCH 51 52 ATOM 52 N LIG 1 -0.312 7.173 -2.397 0.00 0.00 -0.202 N ATOM 53 H LIG 1 -0.229 6.705 -1.488 0.00 0.00 +0.000 HD ATOM 54 C LIG 1 -0.562 8.549 -2.410 0.00 0.00 +0.259 C ATOM 55 O LIG 1 -0.682 9.220 -3.434 0.00 0.00 -0.272 OA BRANCH 54 56 ATOM 56 C LIG 1 -0.711 9.146 -1.014 0.00 0.00 +0.169 C BRANCH 56 57 ATOM 57 N LIG 1 -2.091 9.628 -0.936 0.00 0.00 -0.123 NA ATOM 58 H LIG 1 -2.793 9.107 -1.412 0.00 0.00 +0.000 HD ATOM 59 H LIG 1 -2.304 10.323 -0.256 0.00 0.00 +0.000 HD ENDBRANCH 56 57 BRANCH 56 60 ATOM 60 C LIG 1 0.268 10.302 -0.762 0.00 0.00 +0.030 C BRANCH 60 61 ATOM 61 C LIG 1 1.731 9.840 -0.833 0.00 0.00 +0.022 C BRANCH 61 62 ATOM 62 C LIG 1 2.717 10.962 -0.514 0.00 0.00 +0.109 C BRANCH 62 63 ATOM 63 N LIG 1 4.074 10.474 -0.547 0.00 0.00 -0.131 NA ATOM 64 H LIG 1 4.337 9.813 -1.258 0.00 0.00 +0.000 HD ATOM 65 H LIG 1 4.774 10.947 -0.002 0.00 0.00 +0.000 HD ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 56 60 ENDBRANCH 54 56 ENDBRANCH 51 52 ENDBRANCH 6 51 TORSDOF 13 ENDMDL MODEL 317 REMARK Name = DCSD000330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.769 -4.130 -4.121 0.00 0.00 +0.000 A ATOM 2 C LIG 1 4.982 -3.042 -4.494 0.00 0.00 +0.001 A ATOM 3 C LIG 1 4.719 -1.992 -3.594 0.00 0.00 +0.014 A ATOM 4 C LIG 1 3.957 -0.854 -4.114 0.00 0.00 +0.001 C ATOM 5 C LIG 1 3.087 -0.123 -3.410 0.00 0.00 +0.001 C ATOM 6 C LIG 1 2.752 -0.344 -2.002 0.00 0.00 +0.014 A ATOM 7 C LIG 1 3.699 -0.705 -1.026 0.00 0.00 +0.060 A ATOM 8 N LIG 1 5.074 -0.982 -1.339 0.00 0.00 -0.219 N ATOM 9 C LIG 1 6.163 -0.489 -0.578 0.00 0.00 +0.350 C ATOM 10 O LIG 1 7.341 -0.826 -0.726 0.00 0.00 -0.248 OA ATOM 11 N LIG 1 5.849 0.519 0.320 0.00 0.00 -0.069 N ATOM 12 H LIG 1 6.533 0.960 0.925 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 4.886 0.833 0.374 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 3.277 -0.827 0.314 0.00 0.00 +0.015 A ATOM 15 C LIG 1 1.955 -0.578 0.682 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.029 -0.201 -0.281 0.00 0.00 +0.000 A ATOM 17 C LIG 1 1.426 -0.080 -1.612 0.00 0.00 +0.001 A ATOM 18 C LIG 1 5.280 -2.030 -2.303 0.00 0.00 +0.060 A ATOM 19 C LIG 1 6.077 -3.138 -1.948 0.00 0.00 +0.015 A ATOM 20 C LIG 1 6.315 -4.178 -2.846 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 318 REMARK Name = DCSD000331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.636 1.240 0.266 0.00 0.00 +0.106 A ATOM 2 N LIG 1 -0.100 0.071 0.240 0.00 0.00 -0.221 N ATOM 3 C LIG 1 -0.025 -0.879 1.462 0.00 0.00 +0.423 C ATOM 4 O LIG 1 0.512 -1.962 1.290 0.00 0.00 -0.223 OA ATOM 5 C LIG 1 0.414 -0.116 -1.255 0.00 0.00 +0.172 A ATOM 6 S LIG 1 1.200 -1.438 -1.920 0.00 0.00 -0.012 S ATOM 7 N LIG 1 0.007 1.254 -1.981 0.00 0.00 -0.304 N ATOM 8 C LIG 1 0.285 1.533 -3.379 0.00 0.00 +0.133 C ATOM 9 C LIG 1 -0.572 1.947 -1.059 0.00 0.00 +0.097 A ENDROOT BRANCH 3 10 ATOM 10 O LIG 1 -0.574 -0.388 2.602 0.00 0.00 -0.432 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.508 -1.259 3.735 0.00 0.00 +0.210 C ATOM 12 C LIG 1 -1.157 -0.577 4.920 0.00 0.00 +0.051 C ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 319 REMARK Name = DCSD000332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.360 1.366 1.619 0.00 0.00 +0.001 C ATOM 2 C LIG 1 -0.200 0.362 0.595 0.00 0.00 +0.019 C ATOM 3 C LIG 1 -0.834 -0.823 0.695 0.00 0.00 +0.081 C ATOM 4 N LIG 1 -0.612 -1.703 -0.333 0.00 0.00 -0.245 NA ATOM 5 C LIG 1 0.194 -1.006 -1.079 0.00 0.00 +0.081 A ATOM 6 C LIG 1 0.823 -1.375 -2.362 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.630 -0.479 -2.957 0.00 0.00 +0.013 A ATOM 8 C LIG 1 1.911 0.836 -2.396 0.00 0.00 +0.058 A ATOM 9 CL LIG 1 2.969 1.878 -3.278 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 1.373 1.240 -1.232 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -1.688 -1.128 1.819 0.00 0.00 +0.015 C ATOM 12 C LIG 1 -1.848 -0.197 2.785 0.00 0.00 -0.010 C ATOM 13 C LIG 1 0.505 0.342 -0.540 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.155 1.094 2.673 0.00 0.00 -0.004 C ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 -2.708 -0.407 3.992 0.00 0.00 +0.126 C ATOM 16 C LIG 1 -1.842 -0.346 5.240 0.00 0.00 +0.017 C BRANCH 15 17 ATOM 17 C LIG 1 -3.861 0.608 3.961 0.00 0.00 +0.368 C ATOM 18 O LIG 1 -4.358 0.928 5.076 0.00 0.00 -0.245 OA ATOM 19 O LIG 1 -4.179 1.004 2.801 0.00 0.00 -0.245 OA ENDBRANCH 15 17 ENDBRANCH 12 15 TORSDOF 2 ENDMDL MODEL 320 REMARK Name = DCSD000333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.596 -3.294 -3.355 0.00 0.00 +0.213 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 3.834 -3.368 -2.646 0.00 0.00 -0.218 OA ATOM 3 H LIG 1 4.018 -4.310 -2.515 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 2.730 -4.015 -4.697 0.00 0.00 +0.126 C BRANCH 4 5 ATOM 5 N LIG 1 1.487 -3.989 -5.433 0.00 0.00 -0.211 NA ATOM 6 H LIG 1 1.216 -3.020 -5.621 0.00 0.00 +0.000 HD BRANCH 5 7 ATOM 7 C LIG 1 1.606 -4.696 -6.705 0.00 0.00 +0.136 C BRANCH 7 8 ATOM 8 C LIG 1 0.524 -4.219 -7.657 0.00 0.00 +0.224 C BRANCH 8 9 ATOM 9 O LIG 1 0.650 -2.815 -7.848 0.00 0.00 -0.471 OA BRANCH 9 13 ATOM 10 C LIG 1 -2.110 -1.032 -10.399 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -2.029 -0.621 -9.068 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -1.105 -1.216 -8.210 0.00 0.00 +0.172 A ATOM 13 C LIG 1 -0.262 -2.222 -8.682 0.00 0.00 +0.172 A ATOM 14 C LIG 1 -0.343 -2.633 -10.013 0.00 0.00 +0.040 A ATOM 15 C LIG 1 -1.267 -2.037 -10.871 0.00 0.00 +0.003 A BRANCH 12 16 ATOM 16 O LIG 1 -1.036 -0.807 -6.912 0.00 0.00 -0.468 OA ATOM 17 C LIG 1 -1.867 -1.487 -5.973 0.00 0.00 +0.253 C ENDBRANCH 12 16 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 18 ATOM 18 C LIG 1 2.205 -1.827 -3.497 0.00 0.00 +0.239 C BRANCH 18 19 ATOM 19 O LIG 1 2.931 -1.258 -4.589 0.00 0.00 -0.473 OA BRANCH 19 20 ATOM 20 C LIG 1 2.332 -0.257 -5.279 0.00 0.00 +0.140 A ATOM 21 C LIG 1 2.578 -0.038 -6.618 0.00 0.00 +0.053 A ATOM 22 C LIG 1 3.407 -0.663 -7.622 0.00 0.00 +0.022 C ATOM 23 C LIG 1 3.172 0.099 -8.847 0.00 0.00 +0.081 C ATOM 24 N LIG 1 2.349 1.056 -8.719 0.00 0.00 -0.245 NA ATOM 25 C LIG 1 3.802 -0.231 -9.985 0.00 0.00 +0.019 C ATOM 26 C LIG 1 4.722 -1.363 -9.969 0.00 0.00 +0.002 C ATOM 27 C LIG 1 4.936 -2.063 -8.836 0.00 0.00 +0.000 C ATOM 28 C LIG 1 4.251 -1.704 -7.600 0.00 0.00 +0.002 C ATOM 29 C LIG 1 1.959 1.001 -7.345 0.00 0.00 +0.084 A ATOM 30 C LIG 1 1.065 1.850 -6.713 0.00 0.00 +0.019 A ATOM 31 C LIG 1 0.804 1.643 -5.355 0.00 0.00 +0.005 A ATOM 32 C LIG 1 1.431 0.601 -4.646 0.00 0.00 +0.037 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 11 ENDMDL MODEL 321 REMARK Name = DCSD000334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.434 -0.411 -2.066 0.00 0.00 +0.241 C ATOM 2 O LIG 1 -0.664 -0.323 -2.594 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 1.672 -0.386 -2.691 0.00 0.00 -0.205 N ATOM 4 H LIG 1 1.788 -0.296 -3.696 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 2.765 -0.571 -1.775 0.00 0.00 +0.116 C ATOM 6 C LIG 1 2.164 -0.233 -0.402 0.00 0.00 +0.029 C ATOM 7 C LIG 1 2.285 1.278 -0.083 0.00 0.00 +0.002 C ATOM 8 C LIG 1 3.714 1.712 0.248 0.00 0.00 +0.000 C ATOM 9 C LIG 1 4.328 0.855 1.349 0.00 0.00 +0.000 C ATOM 10 C LIG 1 4.243 -0.632 1.020 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.806 -1.058 0.728 0.00 0.00 +0.002 C ATOM 12 C LIG 1 0.680 -0.619 -0.592 0.00 0.00 +0.088 C ENDROOT TORSDOF 0 ENDMDL MODEL 322 REMARK Name = DCSD000335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.773 -3.303 1.866 0.00 0.00 +0.264 C ATOM 2 O LIG 1 -2.066 -4.215 1.444 0.00 0.00 -0.271 OA ATOM 3 N LIG 1 -2.377 -1.992 2.032 0.00 0.00 -0.194 N ATOM 4 H LIG 1 -3.021 -1.300 2.384 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 CA LIG 1 -1.028 -1.528 1.714 0.00 0.00 +0.200 C ATOM 6 C LIG 1 -0.748 -1.382 0.202 0.00 0.00 +0.157 C ATOM 7 S LIG 1 0.728 -2.214 -0.431 0.00 0.00 -0.113 S ATOM 8 C LIG 1 0.879 -1.099 -1.873 0.00 0.00 +0.098 C ATOM 9 C LIG 1 0.730 0.370 -1.522 0.00 0.00 +0.067 C ATOM 10 CL LIG 1 1.437 1.408 -2.728 0.00 0.00 -0.085 Cl ATOM 11 CA LIG 1 0.153 0.852 -0.401 0.00 0.00 +0.142 C ATOM 12 N LIG 1 -0.419 0.002 0.491 0.00 0.00 -0.241 N ATOM 13 C LIG 1 -0.862 0.019 1.765 0.00 0.00 +0.253 C ATOM 14 O LIG 1 -0.992 0.886 2.598 0.00 0.00 -0.273 OA BRANCH 11 15 ATOM 15 C LIG 1 0.177 2.345 -0.084 0.00 0.00 +0.402 C ATOM 16 OXT LIG 1 1.170 2.720 0.589 0.00 0.00 -0.239 OA ATOM 17 O LIG 1 -0.800 2.992 -0.541 0.00 0.00 -0.239 OA ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 18 ATOM 18 CA LIG 1 -4.241 -3.494 2.227 0.00 0.00 +0.192 C BRANCH 18 22 ATOM 19 C LIG 1 -6.808 -2.930 -1.178 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.302 -4.198 -0.888 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -5.470 -4.380 0.217 0.00 0.00 -0.002 A ATOM 22 C LIG 1 -5.143 -3.296 1.031 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.649 -2.029 0.740 0.00 0.00 -0.002 A ATOM 24 C LIG 1 -6.481 -1.846 -0.364 0.00 0.00 -0.000 A ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 N LIG 1 -4.396 -4.807 2.805 0.00 0.00 -0.118 NA ATOM 26 H1 LIG 1 -3.642 -5.190 3.350 0.00 0.00 +0.000 HD ATOM 27 H2 LIG 1 -5.310 -5.224 2.830 0.00 0.00 +0.000 HD ENDBRANCH 18 25 ENDBRANCH 1 18 TORSDOF 5 ENDMDL MODEL 323 REMARK Name = DCSD000336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.394 -1.446 -0.971 0.00 0.00 +0.264 C ATOM 2 O LIG 1 4.587 -0.485 -1.714 0.00 0.00 -0.271 OA ATOM 3 N LIG 1 3.161 -1.908 -0.561 0.00 0.00 -0.194 N ATOM 4 H LIG 1 3.086 -2.706 0.051 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 CA LIG 1 1.906 -1.286 -0.980 0.00 0.00 +0.200 C ATOM 6 C LIG 1 1.507 0.073 -0.361 0.00 0.00 +0.157 C ATOM 7 S LIG 1 1.074 1.391 -1.520 0.00 0.00 -0.114 S ATOM 8 C LIG 1 0.058 2.285 -0.295 0.00 0.00 +0.083 C ATOM 9 C LIG 1 -0.916 1.403 0.482 0.00 0.00 -0.013 C ATOM 10 C LIG 1 -2.038 2.200 1.102 0.00 0.00 +0.029 C ATOM 11 CA LIG 1 -0.788 0.060 0.587 0.00 0.00 +0.128 C ATOM 12 N LIG 1 0.287 -0.584 0.066 0.00 0.00 -0.242 N ATOM 13 C LIG 1 0.653 -1.846 -0.242 0.00 0.00 +0.253 C ATOM 14 O LIG 1 0.147 -2.930 -0.075 0.00 0.00 -0.273 OA BRANCH 11 15 ATOM 15 C LIG 1 -1.895 -0.765 1.232 0.00 0.00 +0.401 C ATOM 16 OXT LIG 1 -1.777 -0.923 2.475 0.00 0.00 -0.239 OA ATOM 17 O LIG 1 -2.777 -1.177 0.433 0.00 0.00 -0.239 OA ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 18 ATOM 18 CA LIG 1 5.525 -2.310 -0.426 0.00 0.00 +0.192 C BRANCH 18 22 ATOM 19 C LIG 1 6.518 -5.519 -3.112 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.164 -4.288 -3.226 0.00 0.00 -0.000 A ATOM 21 C LIG 1 6.842 -3.247 -2.355 0.00 0.00 -0.002 A ATOM 22 C LIG 1 5.873 -3.438 -1.369 0.00 0.00 +0.004 A ATOM 23 C LIG 1 5.227 -4.668 -1.255 0.00 0.00 -0.002 A ATOM 24 C LIG 1 5.549 -5.709 -2.126 0.00 0.00 -0.000 A ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 N LIG 1 6.658 -1.457 -0.165 0.00 0.00 -0.118 NA ATOM 26 H1 LIG 1 6.496 -0.511 0.136 0.00 0.00 +0.000 HD ATOM 27 H2 LIG 1 7.572 -1.870 -0.089 0.00 0.00 +0.000 HD ENDBRANCH 18 25 ENDBRANCH 1 18 TORSDOF 5 ENDMDL MODEL 324 REMARK Name = DCSD000337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.285 -0.484 2.007 0.00 0.00 -0.235 N ATOM 2 C LIG 1 -0.708 -0.565 0.613 0.00 0.00 +0.119 C ATOM 3 C LIG 1 0.032 -1.624 2.753 0.00 0.00 +0.405 C ATOM 4 O LIG 1 0.392 -1.605 3.929 0.00 0.00 -0.226 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.212 0.854 2.576 0.00 0.00 +0.182 C ATOM 6 C LIG 1 -1.595 1.487 2.588 0.00 0.00 +0.034 C BRANCH 5 7 ATOM 7 C LIG 1 0.859 1.695 1.860 0.00 0.00 +0.383 C ATOM 8 O LIG 1 1.782 1.018 1.322 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 0.704 2.947 1.890 0.00 0.00 -0.244 OA ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 3 10 ATOM 10 O LIG 1 -0.101 -2.782 2.032 0.00 0.00 -0.442 OA BRANCH 10 11 ATOM 11 C LIG 1 0.207 -3.997 2.726 0.00 0.00 +0.138 C ATOM 12 C LIG 1 1.666 -3.944 3.177 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -0.012 -5.152 1.751 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -0.730 -4.122 3.927 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 4 ENDMDL MODEL 325 REMARK Name = DCSD000338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.238 -2.374 -1.220 0.00 0.00 +0.000 C ATOM 2 N LIG 1 -0.889 -2.190 -2.397 0.00 0.00 +0.000 N ATOM 3 C LIG 1 -0.238 -2.123 -3.690 0.00 0.00 +0.000 C ATOM 4 S LIG 1 1.066 -0.875 -3.614 0.00 0.00 +0.000 S ATOM 5 C LIG 1 1.976 -1.748 -2.292 0.00 0.00 +0.000 C ATOM 6 CA LIG 1 -1.605 -1.660 -4.244 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -2.155 -2.013 -2.831 0.00 0.00 +0.000 C ATOM 8 O LIG 1 -3.237 -2.040 -2.294 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 1.103 -2.223 -1.133 0.00 0.00 +0.000 C ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 -2.223 -2.427 -5.324 0.00 0.00 +0.000 N ATOM 11 H LIG 1 -3.015 -3.014 -5.117 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 -1.753 -2.371 -6.618 0.00 0.00 +0.000 C ATOM 13 O LIG 1 -0.798 -1.697 -7.001 0.00 0.00 +0.000 OA BRANCH 12 14 ATOM 14 C LIG 1 -2.542 -3.271 -7.538 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 N LIG 1 -3.169 -2.452 -8.574 0.00 0.00 +0.000 N ATOM 16 N LIG 1 -2.571 -2.145 -9.709 0.00 0.00 +0.000 NA ATOM 17 N LIG 1 -3.491 -1.351 -10.437 0.00 0.00 +0.000 NA ATOM 18 N LIG 1 -4.566 -1.183 -9.799 0.00 0.00 +0.000 NA ATOM 19 C LIG 1 -4.486 -1.877 -8.517 0.00 0.00 +0.000 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 6 10 BRANCH 1 20 ATOM 20 C LIG 1 -1.056 -2.683 0.029 0.00 0.00 +0.000 C ATOM 21 OXT LIG 1 -1.199 -3.910 0.273 0.00 0.00 -0.500 OA ATOM 22 O LIG 1 -1.476 -1.670 0.646 0.00 0.00 -0.500 OA ENDBRANCH 1 20 BRANCH 9 23 ATOM 23 C LIG 1 1.908 -2.487 0.117 0.00 0.00 +0.000 C BRANCH 23 24 ATOM 24 S LIG 1 2.005 -0.978 1.094 0.00 0.00 +0.000 S BRANCH 24 25 ATOM 25 C LIG 1 2.999 -1.604 2.476 0.00 0.00 +0.000 C ATOM 26 S LIG 1 3.770 -0.240 3.395 0.00 0.00 +0.000 S ATOM 27 C LIG 1 2.654 -0.572 4.701 0.00 0.00 +0.000 C ATOM 28 N LIG 1 1.887 -1.611 4.596 0.00 0.00 +0.000 NA ATOM 29 C LIG 1 2.606 0.380 5.848 0.00 0.00 +0.000 C ATOM 30 N LIG 1 2.187 -2.304 3.465 0.00 0.00 +0.000 N ATOM 31 H LIG 1 1.362 -2.740 3.060 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 9 23 TORSDOF 7 ENDMDL MODEL 326 REMARK Name = DCSD000346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.075 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.035 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.090 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.915 -2.246 2.723 0.00 0.00 -0.179 N ATOM 8 H LIG 1 3.828 -2.229 3.745 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 5.070 -2.865 2.226 0.00 0.00 +0.246 C ATOM 10 O LIG 1 5.395 -3.003 1.051 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 5.948 -3.384 3.336 0.00 0.00 +0.097 C ENDBRANCH 3 7 BRANCH 5 12 ATOM 12 N LIG 1 -0.327 0.095 2.636 0.00 0.00 -0.128 N ATOM 13 H LIG 1 -0.323 0.115 3.635 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -1.040 0.559 2.110 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 327 REMARK Name = DCSD000347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.906 -1.286 -0.980 0.00 0.00 +0.201 C ATOM 2 C LIG 1 1.507 0.073 -0.361 0.00 0.00 +0.157 C ATOM 3 S LIG 1 1.074 1.391 -1.520 0.00 0.00 -0.114 S ATOM 4 C LIG 1 0.058 2.285 -0.295 0.00 0.00 +0.086 C ATOM 5 C LIG 1 -0.916 1.403 0.482 0.00 0.00 +0.030 C ATOM 6 CA LIG 1 -0.788 0.060 0.587 0.00 0.00 +0.131 C ATOM 7 N LIG 1 0.287 -0.584 0.066 0.00 0.00 -0.242 N ATOM 8 C LIG 1 0.653 -1.846 -0.242 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.147 -2.930 -0.075 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 4.378 -1.442 -0.973 0.00 0.00 +0.289 C ATOM 11 O LIG 1 4.653 -0.503 -1.703 0.00 0.00 -0.267 OA ATOM 12 N LIG 1 3.161 -1.908 -0.561 0.00 0.00 -0.190 N ATOM 13 H LIG 1 3.092 -2.712 0.042 0.00 0.00 +0.000 HD BRANCH 10 14 ATOM 14 C LIG 1 5.511 -2.252 -0.399 0.00 0.00 +0.208 C ATOM 15 N LIG 1 5.960 -3.291 -1.036 0.00 0.00 -0.075 NA BRANCH 14 19 ATOM 16 C LIG 1 6.689 -0.925 2.850 0.00 0.00 +0.044 A ATOM 17 C LIG 1 7.472 -2.025 2.588 0.00 0.00 +0.180 A ATOM 18 O LIG 1 7.118 -2.592 1.405 0.00 0.00 -0.449 OA ATOM 19 C LIG 1 6.097 -1.845 0.906 0.00 0.00 +0.171 A ATOM 20 C LIG 1 5.796 -0.808 1.758 0.00 0.00 +0.043 A ENDBRANCH 14 19 BRANCH 15 21 ATOM 21 O LIG 1 5.270 -3.503 -2.237 0.00 0.00 -0.373 OA ATOM 22 C LIG 1 5.820 -4.651 -2.866 0.00 0.00 +0.288 C ENDBRANCH 15 21 ENDBRANCH 10 14 ENDBRANCH 1 12 BRANCH 6 23 ATOM 23 C LIG 1 -1.895 -0.765 1.232 0.00 0.00 +0.401 C ATOM 24 OXT LIG 1 -1.777 -0.923 2.475 0.00 0.00 -0.239 OA ATOM 25 O LIG 1 -2.777 -1.177 0.433 0.00 0.00 -0.239 OA ENDBRANCH 6 23 BRANCH 5 26 ATOM 26 C LIG 1 -2.038 2.200 1.102 0.00 0.00 +0.235 C BRANCH 26 27 ATOM 27 O LIG 1 -1.499 3.147 2.001 0.00 0.00 -0.428 OA BRANCH 27 28 ATOM 28 C LIG 1 -2.398 3.955 2.651 0.00 0.00 +0.441 C ATOM 29 O LIG 1 -3.615 3.905 2.500 0.00 0.00 -0.223 OA ATOM 30 N LIG 1 -1.759 4.831 3.493 0.00 0.00 -0.048 N ATOM 31 H LIG 1 -0.749 4.834 3.584 0.00 0.00 +0.000 HD ATOM 32 H LIG 1 -2.308 5.488 4.037 0.00 0.00 +0.000 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 8 ENDMDL MODEL 328 REMARK Name = DCSD000348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.561 -1.565 3.921 0.00 0.00 +0.035 A ATOM 2 C LIG 1 4.313 -1.881 3.391 0.00 0.00 +0.153 A ATOM 3 F LIG 1 3.752 -3.065 3.675 0.00 0.00 -0.203 F ATOM 4 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.077 A ATOM 5 C LIG 1 4.250 0.269 2.286 0.00 0.00 +0.034 A ATOM 6 C LIG 1 5.510 0.606 2.810 0.00 0.00 +0.064 A ATOM 7 N LIG 1 6.110 1.866 2.515 0.00 0.00 -0.328 N ATOM 8 C LIG 1 7.275 2.190 2.959 0.00 0.00 +0.086 C ATOM 9 C LIG 1 8.093 1.280 3.811 0.00 0.00 +0.136 C ATOM 10 C LIG 1 7.472 -0.022 4.212 0.00 0.00 +0.205 C ATOM 11 O LIG 1 8.023 -0.803 4.980 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 6.155 -0.329 3.630 0.00 0.00 +0.057 A ENDROOT BRANCH 4 13 ATOM 13 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.303 N ATOM 14 C LIG 1 2.010 -0.721 0.740 0.00 0.00 +0.110 C ATOM 15 C LIG 1 0.882 -1.548 0.123 0.00 0.00 +0.110 C ATOM 16 N LIG 1 -0.240 -1.695 1.049 0.00 0.00 -0.214 NA ATOM 17 H LIG 1 -0.968 -2.257 0.608 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 0.203 -2.356 2.275 0.00 0.00 +0.110 C ATOM 19 C LIG 1 1.305 -1.558 2.972 0.00 0.00 +0.110 C ENDBRANCH 4 13 BRANCH 7 20 ATOM 20 C LIG 1 5.371 2.843 1.655 0.00 0.00 +0.086 C ATOM 21 C LIG 1 5.125 4.221 2.196 0.00 0.00 +0.025 C ATOM 22 C LIG 1 3.988 3.250 2.071 0.00 0.00 +0.025 C ENDBRANCH 7 20 BRANCH 9 23 ATOM 23 C LIG 1 8.499 2.040 5.060 0.00 0.00 +0.392 C ATOM 24 O LIG 1 9.741 2.240 5.178 0.00 0.00 -0.240 OA ATOM 25 O LIG 1 7.549 2.374 5.821 0.00 0.00 -0.240 OA ENDBRANCH 9 23 TORSDOF 3 ENDMDL MODEL 329 REMARK Name = DCSD000349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CD ARG A 1 0.816 -0.594 -1.890 0.00 0.00 +0.301 C ENDROOT BRANCH 1 2 ATOM 2 NE ARG A 1 0.493 -0.638 -3.289 0.00 0.00 -0.086 N ATOM 3 HE ARG A 1 -0.424 -0.315 -3.629 0.00 0.00 +0.122 HD BRANCH 2 4 ATOM 4 CZ ARG A 1 1.384 -1.113 -4.272 0.00 0.00 +0.535 C ATOM 5 NH2 ARG A 1 2.646 -1.569 -3.907 0.00 0.00 +0.135 N ATOM 6 HH21 ARG A 1 2.946 -1.568 -2.935 0.00 0.00 -0.244 HD ATOM 7 HH22 ARG A 1 3.303 -1.916 -4.602 0.00 0.00 -0.244 HD BRANCH 4 8 ATOM 8 NH1 ARG A 1 1.017 -1.134 -5.614 0.00 0.00 +0.135 N ATOM 9 HH11 ARG A 1 1.645 -1.474 -6.338 0.00 0.00 +0.135 HD ATOM 10 HH12 ARG A 1 0.100 -0.808 -5.910 0.00 0.00 +0.135 HD ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 CG ARG A 1 -0.327 -0.036 -1.046 0.00 0.00 -0.442 C BRANCH 11 12 ATOM 12 CB ARG A 1 -1.600 -0.888 -1.145 0.00 0.00 -0.440 C BRANCH 12 13 ATOM 13 CA ARG A 1 -2.730 -0.359 -0.252 0.00 0.00 +0.616 C BRANCH 13 14 ATOM 14 C ARG A 1 -2.340 -0.277 1.236 0.00 0.00 +0.382 C ATOM 15 OXT ARG A 1 -2.404 0.887 1.728 0.00 0.00 -0.244 OA ATOM 16 O ARG A 1 -2.013 -1.362 1.792 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 N ARG A 1 -3.928 -1.153 -0.405 0.00 0.00 -0.121 NA ATOM 18 H1 ARG A 1 -4.617 -1.135 0.326 0.00 0.00 +0.088 HD ATOM 19 H2 ARG A 1 -4.142 -1.537 -1.307 0.00 0.00 +0.253 HD ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 8 ENDMDL MODEL 330 REMARK Name = DCSD000351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.441 1.040 2.008 0.00 0.00 -0.324 OA ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 2.507 2.841 4.583 0.00 0.00 +0.152 C ATOM 3 C LIG 1 1.559 2.491 5.748 0.00 0.00 +0.138 C ATOM 4 O LIG 1 1.119 1.130 5.617 0.00 0.00 -0.330 OA ATOM 5 C LIG 1 0.367 0.904 4.424 0.00 0.00 +0.266 C ATOM 6 C LIG 1 1.234 1.168 3.188 0.00 0.00 +0.205 C ATOM 7 C LIG 1 2.230 2.598 7.115 0.00 0.00 +0.034 C ATOM 8 C LIG 1 1.818 2.582 3.228 0.00 0.00 +0.204 C BRANCH 2 9 ATOM 9 N LIG 1 2.974 4.226 4.653 0.00 0.00 -0.128 NA ATOM 10 H LIG 1 3.148 4.614 5.554 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.292 4.654 3.813 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 5 12 ATOM 12 O LIG 1 -0.767 1.766 4.375 0.00 0.00 -0.326 OA ATOM 13 C LIG 1 -1.818 1.287 5.200 0.00 0.00 +0.177 C ENDBRANCH 5 12 BRANCH 8 14 ATOM 14 O LIG 1 2.766 2.717 2.170 0.00 0.00 -0.219 OA ATOM 15 H LIG 1 3.458 2.059 2.336 0.00 0.00 +0.000 HD ENDBRANCH 8 14 ENDBRANCH 1 6 BRANCH 1 16 ATOM 16 C LIG 1 1.221 0.575 0.908 0.00 0.00 +0.258 C ATOM 17 O LIG 1 1.323 -0.855 0.890 0.00 0.00 -0.303 OA ATOM 18 C LIG 1 0.105 -1.527 0.559 0.00 0.00 +0.268 C ATOM 19 C LIG 1 -0.400 -1.082 -0.814 0.00 0.00 +0.203 C ATOM 20 C LIG 1 -0.574 0.437 -0.887 0.00 0.00 +0.206 C ATOM 21 C LIG 1 0.728 1.119 -0.443 0.00 0.00 +0.181 C BRANCH 21 22 ATOM 22 N LIG 1 0.557 2.572 -0.405 0.00 0.00 -0.125 NA ATOM 23 H LIG 1 1.197 3.102 0.144 0.00 0.00 +0.000 HD ATOM 24 H LIG 1 -0.049 2.988 -1.076 0.00 0.00 +0.000 HD ENDBRANCH 21 22 BRANCH 18 25 ATOM 25 O LIG 1 -0.910 -1.326 1.540 0.00 0.00 -0.326 OA ATOM 26 C LIG 1 -0.677 -2.119 2.695 0.00 0.00 +0.177 C ENDBRANCH 18 25 BRANCH 19 27 ATOM 27 O LIG 1 -1.631 -1.732 -1.113 0.00 0.00 -0.346 OA ATOM 28 C LIG 1 -1.424 -3.082 -1.501 0.00 0.00 +0.174 C ENDBRANCH 19 27 BRANCH 20 29 ATOM 29 O LIG 1 -0.859 0.781 -2.244 0.00 0.00 -0.219 OA ATOM 30 H LIG 1 -0.107 0.468 -2.769 0.00 0.00 +0.000 HD ENDBRANCH 20 29 ENDBRANCH 1 16 TORSDOF 9 ENDMDL MODEL 331 REMARK Name = DCSD000352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 3.159 -0.265 1.546 0.00 0.00 +0.197 C ENDROOT BRANCH 1 3 ATOM 2 C UNK A 1 4.298 -2.286 0.566 0.00 0.00 +0.004 A ATOM 3 C UNK A 1 3.986 -0.930 0.469 0.00 0.00 +0.010 A ATOM 4 C UNK A 1 4.437 -0.187 -0.622 0.00 0.00 +0.004 A ATOM 5 C UNK A 1 5.200 -0.800 -1.616 0.00 0.00 +0.075 A ATOM 6 C UNK A 1 5.512 -2.156 -1.519 0.00 0.00 +0.290 A ATOM 7 C UNK A 1 5.061 -2.899 -0.428 0.00 0.00 +0.075 A BRANCH 6 8 ATOM 8 N UNK A 1 6.289 -2.780 -2.531 0.00 0.00 +0.081 N ATOM 9 O UNK A 1 6.684 -2.094 -3.504 0.00 0.00 +0.042 OA ATOM 10 O UNK A 1 6.558 -4.001 -2.424 0.00 0.00 -0.576 OA ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 O UNK A 1 3.998 0.704 2.181 0.00 0.00 -0.216 OA ATOM 12 H UNK A 1 4.264 1.326 1.489 0.00 0.00 +0.000 HD ENDBRANCH 1 11 BRANCH 1 13 ATOM 13 C UNK A 1 1.884 0.428 1.018 0.00 0.00 +0.163 C BRANCH 13 14 ATOM 14 N UNK A 1 1.233 1.139 2.102 0.00 0.00 -0.199 N ATOM 15 H UNK A 1 1.301 0.768 3.042 0.00 0.00 +0.000 HD ATOM 16 C UNK A 0 0.522 2.307 1.893 0.00 0.00 +0.272 C ATOM 17 O UNK A 0 0.368 2.853 0.802 0.00 0.00 -0.271 OA BRANCH 16 18 ATOM 18 C UNK A 0 -0.065 2.860 3.171 0.00 0.00 +0.236 C ATOM 19 CL UNK A 0 -1.825 2.919 2.986 0.00 0.00 -0.087 Cl ATOM 20 CL UNK A 0 0.605 4.479 3.427 0.00 0.00 -0.087 Cl ENDBRANCH 16 18 ENDBRANCH 13 14 BRANCH 13 21 ATOM 21 C UNK A 1 0.879 -0.524 0.358 0.00 0.00 +0.206 C BRANCH 21 22 ATOM 22 O UNK A 1 0.436 -1.528 1.263 0.00 0.00 -0.218 OA ATOM 23 H UNK A 1 -0.191 -2.086 0.776 0.00 0.00 +0.000 HD ENDBRANCH 21 22 ENDBRANCH 13 21 ENDBRANCH 1 13 TORSDOF 8 ENDMDL MODEL 332 REMARK Name = DCSD000353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.021 -0.620 1.326 0.00 0.00 +0.235 C ATOM 2 N LIG 1 -0.598 -1.662 0.748 0.00 0.00 -0.172 N ATOM 3 O LIG 1 -0.659 -2.796 1.334 0.00 0.00 -0.623 OA ATOM 4 C LIG 1 -1.173 -1.590 -0.612 0.00 0.00 +0.450 C ATOM 5 C LIG 1 -0.004 -1.418 -1.556 0.00 0.00 +0.419 C ATOM 6 N LIG 1 0.709 -0.328 -1.580 0.00 0.00 -0.034 NA ATOM 7 C LIG 1 0.401 0.768 -0.752 0.00 0.00 +0.199 A ATOM 8 C LIG 1 0.484 2.041 -1.340 0.00 0.00 +0.048 A ATOM 9 C LIG 1 0.235 3.198 -0.602 0.00 0.00 +0.015 A ATOM 10 C LIG 1 -0.096 3.103 0.745 0.00 0.00 +0.058 A ATOM 11 CL LIG 1 -0.409 4.528 1.657 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 -0.174 1.852 1.354 0.00 0.00 +0.021 A ATOM 13 C LIG 1 0.078 0.684 0.616 0.00 0.00 +0.108 A ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 1.597 -0.991 5.262 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.238 -1.218 5.042 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.290 -1.096 3.757 0.00 0.00 +0.006 A ATOM 17 C LIG 1 0.540 -0.749 2.692 0.00 0.00 +0.065 A ATOM 18 C LIG 1 1.899 -0.522 2.911 0.00 0.00 +0.006 A ATOM 19 C LIG 1 2.427 -0.644 4.197 0.00 0.00 +0.000 A ENDBRANCH 1 17 BRANCH 5 20 ATOM 20 N LIG 1 0.278 -2.486 -2.372 0.00 0.00 -0.024 N ATOM 21 H LIG 1 -0.305 -3.279 -2.276 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 1.367 -2.420 -3.301 0.00 0.00 +0.306 C ENDBRANCH 5 20 TORSDOF 2 ENDMDL MODEL 333 REMARK Name = DCSD000354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.814 -0.716 -0.155 0.00 0.00 +0.004 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.647 -0.299 -1.370 0.00 0.00 +0.004 C BRANCH 2 3 ATOM 3 C LIG 1 2.254 1.103 -1.240 0.00 0.00 +0.047 C BRANCH 3 4 ATOM 4 C LIG 1 3.148 1.306 -0.020 0.00 0.00 +0.220 C BRANCH 4 5 ATOM 5 N LIG 1 4.253 0.388 0.015 0.00 0.00 -0.089 N ATOM 6 H LIG 1 4.427 -0.254 -0.773 0.00 0.00 +0.000 HD BRANCH 5 7 ATOM 7 C LIG 1 5.181 0.320 1.085 0.00 0.00 +0.505 C ATOM 8 N LIG 1 6.189 -0.642 1.025 0.00 0.00 +0.132 N ATOM 9 H LIG 1 6.325 -1.245 0.220 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 6.878 -0.717 1.770 0.00 0.00 +0.000 HD BRANCH 7 11 ATOM 11 N LIG 1 5.032 1.187 2.178 0.00 0.00 +0.011 N ATOM 12 H LIG 1 4.597 2.092 2.001 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 5.410 0.927 3.506 0.00 0.00 +0.510 C ATOM 14 N LIG 1 5.258 1.975 4.420 0.00 0.00 +0.133 N ATOM 15 H LIG 1 4.800 2.849 4.176 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 5.548 1.866 5.389 0.00 0.00 +0.000 HD BRANCH 13 17 ATOM 17 N LIG 1 6.002 -0.289 3.869 0.00 0.00 -0.063 N ATOM 18 H LIG 1 5.809 -1.101 3.284 0.00 0.00 +0.000 HD BRANCH 17 19 ATOM 19 C LIG 1 6.939 -0.472 4.934 0.00 0.00 +0.159 A ATOM 20 C LIG 1 6.994 -1.690 5.613 0.00 0.00 +0.038 A ATOM 21 C LIG 1 7.907 -1.869 6.652 0.00 0.00 +0.014 A ATOM 22 C LIG 1 8.765 -0.830 7.013 0.00 0.00 +0.058 A ATOM 23 CL LIG 1 9.892 -1.050 8.295 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 8.710 0.388 6.335 0.00 0.00 +0.014 A ATOM 25 C LIG 1 7.797 0.567 5.296 0.00 0.00 +0.038 A ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 5 7 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 C LIG 1 0.228 -2.119 -0.343 0.00 0.00 +0.047 C BRANCH 26 27 ATOM 27 C LIG 1 -0.620 -2.562 0.845 0.00 0.00 +0.220 C BRANCH 27 28 ATOM 28 N LIG 1 0.120 -2.578 2.076 0.00 0.00 -0.089 N ATOM 29 H LIG 1 -0.163 -1.977 2.865 0.00 0.00 +0.000 HD BRANCH 28 30 ATOM 30 C LIG 1 1.238 -3.419 2.308 0.00 0.00 +0.505 C ATOM 31 N LIG 1 1.901 -3.314 3.530 0.00 0.00 +0.132 N ATOM 32 H LIG 1 1.577 -2.714 4.281 0.00 0.00 +0.000 HD ATOM 33 H LIG 1 2.704 -3.905 3.736 0.00 0.00 +0.000 HD BRANCH 30 34 ATOM 34 N LIG 1 1.661 -4.291 1.294 0.00 0.00 +0.011 N ATOM 35 H LIG 1 0.953 -4.633 0.646 0.00 0.00 +0.000 HD BRANCH 34 36 ATOM 36 C LIG 1 2.975 -4.734 1.069 0.00 0.00 +0.510 C ATOM 37 N LIG 1 3.156 -5.683 0.058 0.00 0.00 +0.133 N ATOM 38 H LIG 1 2.404 -5.968 -0.563 0.00 0.00 +0.000 HD ATOM 39 H LIG 1 4.077 -6.073 -0.131 0.00 0.00 +0.000 HD BRANCH 36 40 ATOM 40 N LIG 1 4.033 -4.316 1.887 0.00 0.00 -0.063 N ATOM 41 H LIG 1 3.929 -3.428 2.376 0.00 0.00 +0.000 HD BRANCH 40 43 ATOM 42 C LIG 1 5.151 -6.470 2.202 0.00 0.00 +0.038 A ATOM 43 C LIG 1 5.209 -5.077 2.178 0.00 0.00 +0.159 A ATOM 44 C LIG 1 6.414 -4.425 2.439 0.00 0.00 +0.038 A ATOM 45 C LIG 1 7.561 -5.167 2.723 0.00 0.00 +0.014 A ATOM 46 C LIG 1 7.503 -6.560 2.746 0.00 0.00 +0.058 A ATOM 47 CL LIG 1 8.918 -7.475 3.096 0.00 0.00 -0.082 Cl ATOM 48 C LIG 1 6.297 -7.212 2.485 0.00 0.00 +0.014 A ENDBRANCH 40 43 ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 17 ENDMDL MODEL 334 REMARK Name = DCSD000356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.340 0.869 1.871 0.00 0.00 -0.200 N ATOM 2 H LIG 1 -0.928 0.203 2.362 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.492 1.696 2.607 0.00 0.00 +0.258 C ATOM 4 O LIG 1 1.250 2.541 2.133 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.374 1.478 4.093 0.00 0.00 +0.181 C ATOM 6 CL LIG 1 -0.146 3.004 4.827 0.00 0.00 -0.103 Cl ENDBRANCH 3 5 BRANCH 1 7 ATOM 7 C LIG 1 -0.402 0.921 0.429 0.00 0.00 +0.141 C BRANCH 7 9 ATOM 8 C LIG 1 1.605 0.337 -0.942 0.00 0.00 -0.003 C ATOM 9 C LIG 1 0.606 -0.028 -0.130 0.00 0.00 -0.003 C ENDBRANCH 7 9 ENDBRANCH 1 7 TORSDOF 3 ENDMDL MODEL 335 REMARK Name = DCSD000357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.342 0.434 0.944 0.00 0.00 -0.123 C ATOM 2 C LIG 1 0.428 -0.125 2.154 0.00 0.00 +0.166 C ATOM 3 C LIG 1 1.903 0.290 2.016 0.00 0.00 -0.228 C ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 0.236 -1.659 2.357 0.00 0.00 +0.223 C ATOM 5 CL LIG 1 -1.495 -2.075 2.649 0.00 0.00 -0.080 Cl ATOM 6 CL LIG 1 0.782 -2.603 0.927 0.00 0.00 -0.080 Cl ATOM 7 CL LIG 1 1.158 -2.260 3.786 0.00 0.00 -0.080 Cl ENDBRANCH 2 4 BRANCH 2 8 ATOM 8 O LIG 1 -0.068 0.561 3.314 0.00 0.00 -0.222 OA ATOM 9 H LIG 1 0.111 1.499 3.165 0.00 0.00 +0.037 HD ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 336 REMARK Name = DCSD000358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.312 -3.054 -0.723 0.00 0.00 +0.033 A ATOM 2 C LIG 1 0.468 -1.943 -0.799 0.00 0.00 +0.078 A ATOM 3 CL LIG 1 -0.797 -1.960 -1.975 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 0.656 -0.863 0.059 0.00 0.00 +0.137 A ATOM 5 C LIG 1 1.689 -0.892 0.991 0.00 0.00 +0.043 A ATOM 6 C LIG 1 2.527 -2.010 1.054 0.00 0.00 +0.146 A ATOM 7 S LIG 1 3.836 -1.972 2.223 0.00 0.00 +0.096 S ATOM 8 O LIG 1 3.239 -1.757 3.526 0.00 0.00 -0.148 OA ATOM 9 O LIG 1 4.846 -1.081 1.688 0.00 0.00 -0.148 OA ATOM 10 N LIG 1 4.406 -3.567 2.147 0.00 0.00 -0.074 N ATOM 11 H LIG 1 4.918 -3.936 2.959 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 4.029 -4.478 1.133 0.00 0.00 +0.207 C ATOM 13 N LIG 1 3.137 -4.285 0.223 0.00 0.00 -0.224 NA ATOM 14 C LIG 1 2.359 -3.112 0.208 0.00 0.00 +0.103 A ENDROOT BRANCH 4 15 ATOM 15 S LIG 1 -0.370 0.556 0.010 0.00 0.00 +0.094 S ATOM 16 O LIG 1 -0.317 1.203 1.312 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 -1.651 0.170 -0.560 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 N LIG 1 0.473 1.520 -1.120 0.00 0.00 +0.039 NA ATOM 19 H LIG 1 0.967 2.350 -0.770 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 0.056 1.647 -2.050 0.00 0.00 +0.000 HD ENDBRANCH 15 18 ENDBRANCH 4 15 TORSDOF 2 ENDMDL MODEL 337 REMARK Name = DCSD000359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.304 -1.685 0.225 0.00 0.00 +0.075 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.269 -2.462 1.140 0.00 0.00 +0.398 C ATOM 3 O LIG 1 -2.214 -3.720 1.024 0.00 0.00 -0.243 OA ATOM 4 O LIG 1 -3.019 -1.764 1.877 0.00 0.00 -0.243 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 -0.210 -2.545 -0.100 0.00 0.00 -0.208 OA ATOM 6 H LIG 1 -0.591 -3.312 -0.553 0.00 0.00 +0.171 HD ENDBRANCH 1 5 BRANCH 1 7 ATOM 7 C LIG 1 -0.740 -0.359 0.727 0.00 0.00 +0.400 C BRANCH 7 8 ATOM 8 C LIG 1 -0.337 -0.251 2.209 0.00 0.00 +0.084 C ATOM 9 O LIG 1 -0.483 0.898 2.718 0.00 0.00 -0.546 OA ATOM 10 O LIG 1 0.115 -1.303 2.741 0.00 0.00 -0.546 OA ENDBRANCH 7 8 BRANCH 7 11 ATOM 11 O LIG 1 -1.692 0.669 0.448 0.00 0.00 -0.214 OA ATOM 12 H LIG 1 -1.249 1.509 0.636 0.00 0.00 +0.171 HD ENDBRANCH 7 11 ENDBRANCH 1 7 TORSDOF 5 ENDMDL MODEL 338 REMARK Name = DCSD000360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 S LIG 1 1.747 -1.102 4.421 0.00 0.00 +0.000 S ATOM 8 O LIG 1 3.116 -1.210 4.909 0.00 0.00 +0.000 OA ATOM 9 O LIG 1 0.909 -0.001 4.877 0.00 0.00 +0.000 OA BRANCH 7 10 ATOM 10 N LIG 1 0.927 -2.572 4.712 0.00 0.00 -1.000 NA ATOM 11 H LIG 1 -0.022 -2.693 4.338 0.00 0.00 +0.000 HD ATOM 12 CL LIG 1 1.229 -3.328 6.221 0.00 0.00 +0.000 Cl ENDBRANCH 7 10 ENDBRANCH 4 7 TORSDOF 2 ENDMDL MODEL 339 REMARK Name = DCSD000361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.000 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 6 8 ATOM 8 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.000 S ATOM 9 O LIG 1 -0.133 0.607 4.133 0.00 0.00 +0.000 OA ATOM 10 O LIG 1 -1.186 1.247 1.938 0.00 0.00 +0.000 OA BRANCH 8 11 ATOM 11 N LIG 1 -1.655 -1.091 2.913 0.00 0.00 -1.000 NA ATOM 12 H LIG 1 -1.988 -1.537 2.049 0.00 0.00 +0.000 HD ATOM 13 CL LIG 1 -2.780 -1.054 4.207 0.00 0.00 +0.000 Cl ENDBRANCH 8 11 ENDBRANCH 6 8 TORSDOF 2 ENDMDL MODEL 340 REMARK Name = DCSD000362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CG LYS A 1 1.388 -0.068 1.652 0.00 0.00 +0.000 A ATOM 2 CB LYS A 1 1.652 -0.623 2.900 0.00 0.00 +0.000 A ATOM 3 CA LYS A 1 0.730 -1.516 3.421 0.00 0.00 +0.000 A ATOM 4 N LYS A 1 -0.409 -1.882 2.791 0.00 0.00 +0.000 NA ATOM 5 CE LYS A 1 -0.632 -1.322 1.580 0.00 0.00 +0.000 A ATOM 6 CD LYS A 1 0.227 -0.420 0.973 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LYS A 1 0.988 -2.118 4.741 0.00 0.00 +0.000 C ATOM 8 OXT LYS A 1 2.064 -1.793 5.368 0.00 0.00 -0.500 OA ATOM 9 O LYS A 1 0.129 -2.947 5.221 0.00 0.00 -0.500 OA ENDBRANCH 3 7 TORSDOF 1 ENDMDL MODEL 341 REMARK Name = DCSD000363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.988 4.862 -0.641 0.00 0.00 +0.148 A ATOM 2 O LIG 1 1.846 4.086 -0.513 0.00 0.00 -0.453 OA ATOM 3 C LIG 1 1.991 2.730 -0.363 0.00 0.00 +0.155 A ATOM 4 C LIG 1 3.235 2.102 -0.326 0.00 0.00 +0.113 A ATOM 5 C LIG 1 4.448 2.923 -0.451 0.00 0.00 +0.205 A ATOM 6 O LIG 1 5.572 2.439 -0.422 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 3.322 0.717 -0.171 0.00 0.00 +0.205 A ATOM 8 C LIG 1 2.153 -0.037 -0.054 0.00 0.00 +0.084 A ATOM 9 C LIG 1 0.907 0.591 -0.091 0.00 0.00 +0.202 A ATOM 10 C LIG 1 0.824 1.975 -0.246 0.00 0.00 +0.080 A ATOM 11 C LIG 1 4.239 4.376 -0.614 0.00 0.00 +0.080 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 2.208 9.034 -1.078 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.763 8.356 0.057 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.018 6.992 0.200 0.00 0.00 +0.003 A ATOM 15 C LIG 1 2.718 6.306 -0.792 0.00 0.00 +0.035 A ATOM 16 C LIG 1 3.163 6.984 -1.927 0.00 0.00 +0.003 A ATOM 17 C LIG 1 2.908 8.348 -2.070 0.00 0.00 +0.000 A ENDBRANCH 1 15 BRANCH 7 18 ATOM 18 O LIG 1 4.512 0.057 -0.129 0.00 0.00 -0.286 OA ATOM 19 H LIG 1 5.247 0.684 -0.220 0.00 0.00 +0.000 HD ENDBRANCH 7 18 BRANCH 9 20 ATOM 20 O LIG 1 -0.230 -0.150 0.023 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 -0.010 -1.089 0.124 0.00 0.00 +0.000 HD ENDBRANCH 9 20 TORSDOF 3 ENDMDL MODEL 342 REMARK Name = DCSD000364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.692 1.146 -0.643 0.00 0.00 -0.090 N ATOM 2 H LIG 1 0.907 2.060 -0.252 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 3 N LIG 1 -1.236 1.014 0.840 0.00 0.00 +0.016 N ATOM 4 H LIG 1 -2.050 0.518 1.194 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.431 0.448 -0.163 0.00 0.00 +0.470 C BRANCH 5 6 ATOM 6 N LIG 1 -0.750 -0.817 -0.686 0.00 0.00 -0.087 N ATOM 7 H LIG 1 -0.158 -1.213 -1.412 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -1.905 -1.586 -0.224 0.00 0.00 +0.267 C ENDBRANCH 5 6 BRANCH 3 9 ATOM 9 C LIG 1 -0.951 2.321 1.419 0.00 0.00 +0.296 C ATOM 10 N LIG 1 -0.726 3.361 1.882 0.00 0.00 -0.150 NA ENDBRANCH 3 9 ENDBRANCH 1 5 BRANCH 1 11 ATOM 11 C LIG 1 1.565 0.604 -1.686 0.00 0.00 +0.232 C BRANCH 11 12 ATOM 12 C LIG 1 2.713 1.538 -2.045 0.00 0.00 +0.105 C BRANCH 12 13 ATOM 13 S LIG 1 2.126 3.129 -2.701 0.00 0.00 -0.130 S BRANCH 13 14 ATOM 14 C LIG 1 1.693 2.579 -4.367 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 C LIG 1 1.164 3.719 -5.159 0.00 0.00 +0.085 C ATOM 16 N LIG 1 -0.080 4.056 -5.214 0.00 0.00 -0.226 NA ATOM 17 C LIG 1 -0.098 5.136 -6.058 0.00 0.00 +0.198 C ATOM 18 N LIG 1 1.032 5.536 -6.555 0.00 0.00 -0.227 NA ATOM 19 C LIG 1 2.037 4.609 -5.991 0.00 0.00 +0.075 C ATOM 20 C LIG 1 2.738 3.868 -7.111 0.00 0.00 +0.053 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 8 ENDMDL MODEL 343 REMARK Name = DCSD000365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.212 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.225 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.062 A ATOM 8 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.061 A ATOM 10 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.002 A ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -2.099 5.630 -1.541 0.00 0.00 +0.265 C ATOM 12 O LIG 1 -1.250 5.786 -2.432 0.00 0.00 -0.268 OA ATOM 13 N LIG 1 -2.533 6.671 -0.716 0.00 0.00 -0.200 N ATOM 14 H LIG 1 -3.276 6.501 -0.046 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 -2.037 8.025 -0.817 0.00 0.00 +0.133 C BRANCH 15 16 ATOM 16 C LIG 1 -0.819 8.257 0.062 0.00 0.00 +0.096 C BRANCH 16 17 ATOM 17 N LIG 1 -0.341 9.610 -0.026 0.00 0.00 -0.271 NA BRANCH 17 18 ATOM 18 C LIG 1 0.466 9.971 1.150 0.00 0.00 +0.072 C ATOM 19 C LIG 1 1.699 9.136 1.232 0.00 0.00 +0.019 C ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 0.451 9.820 -1.248 0.00 0.00 +0.072 C ATOM 21 C LIG 1 0.872 11.244 -1.378 0.00 0.00 +0.019 C ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 9 11 BRANCH 6 22 ATOM 22 O LIG 1 -6.037 2.885 -1.450 0.00 0.00 -0.460 OA BRANCH 22 23 ATOM 23 C LIG 1 -6.593 1.594 -1.235 0.00 0.00 +0.207 C BRANCH 23 24 ATOM 24 C LIG 1 -8.095 1.661 -1.472 0.00 0.00 +0.047 C BRANCH 24 25 ATOM 25 C LIG 1 -8.763 0.307 -1.242 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -10.268 0.388 -1.438 0.00 0.00 +0.000 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 6 22 TORSDOF 10 ENDMDL MODEL 344 REMARK Name = DCSD000366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.561 -1.565 3.921 0.00 0.00 +0.035 A ATOM 2 C LIG 1 4.313 -1.881 3.391 0.00 0.00 +0.153 A ATOM 3 F LIG 1 3.752 -3.065 3.675 0.00 0.00 -0.203 F ATOM 4 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.077 A ATOM 5 C LIG 1 4.250 0.269 2.286 0.00 0.00 +0.034 A ATOM 6 C LIG 1 5.510 0.606 2.810 0.00 0.00 +0.064 A ATOM 7 N LIG 1 6.110 1.866 2.515 0.00 0.00 -0.328 N ATOM 8 C LIG 1 7.275 2.190 2.959 0.00 0.00 +0.086 C ATOM 9 C LIG 1 8.093 1.280 3.811 0.00 0.00 +0.136 C ATOM 10 C LIG 1 7.472 -0.022 4.212 0.00 0.00 +0.205 C ATOM 11 O LIG 1 8.023 -0.803 4.980 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 6.155 -0.329 3.630 0.00 0.00 +0.057 A ENDROOT BRANCH 4 13 ATOM 13 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.303 N ATOM 14 C LIG 1 2.010 -0.721 0.740 0.00 0.00 +0.110 C ATOM 15 C LIG 1 0.882 -1.548 0.123 0.00 0.00 +0.110 C ATOM 16 N LIG 1 -0.240 -1.695 1.049 0.00 0.00 -0.214 NA ATOM 17 H LIG 1 -0.968 -2.257 0.608 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 0.203 -2.356 2.275 0.00 0.00 +0.110 C ATOM 19 C LIG 1 1.305 -1.558 2.972 0.00 0.00 +0.110 C ENDBRANCH 4 13 BRANCH 7 20 ATOM 20 C LIG 1 5.371 2.843 1.655 0.00 0.00 +0.086 C ATOM 21 C LIG 1 5.125 4.221 2.196 0.00 0.00 +0.025 C ATOM 22 C LIG 1 3.988 3.250 2.071 0.00 0.00 +0.025 C ENDBRANCH 7 20 BRANCH 9 23 ATOM 23 C LIG 1 8.499 2.040 5.060 0.00 0.00 +0.392 C ATOM 24 O LIG 1 9.741 2.240 5.178 0.00 0.00 -0.240 OA ATOM 25 O LIG 1 7.549 2.374 5.821 0.00 0.00 -0.240 OA ENDBRANCH 9 23 TORSDOF 3 ENDMDL MODEL 345 REMARK Name = DCSD000367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.711 -0.623 -1.158 0.00 0.00 +0.068 A ATOM 2 C LIG 1 2.251 -1.590 -2.008 0.00 0.00 +0.008 A ATOM 3 C LIG 1 1.470 -2.684 -2.337 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.798 -3.824 -3.223 0.00 0.00 +0.169 C ATOM 5 O LIG 1 0.665 -4.720 -3.120 0.00 0.00 -0.346 OA ATOM 6 C LIG 1 -0.425 -4.095 -2.370 0.00 0.00 +0.130 C ATOM 7 C LIG 1 0.180 -2.826 -1.844 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -0.369 -1.870 -1.003 0.00 0.00 -0.001 A ATOM 9 C LIG 1 0.408 -0.762 -0.659 0.00 0.00 +0.010 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.811 -5.048 -1.288 0.00 0.00 +0.006 A ATOM 11 C LIG 1 0.106 -5.995 -0.832 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -0.254 -6.885 0.179 0.00 0.00 +0.029 A ATOM 13 C LIG 1 -1.532 -6.828 0.735 0.00 0.00 +0.140 A ATOM 14 F LIG 1 -1.878 -7.681 1.709 0.00 0.00 -0.204 F ATOM 15 C LIG 1 -2.450 -5.881 0.280 0.00 0.00 +0.029 A ATOM 16 C LIG 1 -2.089 -4.991 -0.732 0.00 0.00 +0.001 A ENDBRANCH 6 10 BRANCH 1 17 ATOM 17 C LIG 1 2.490 0.519 -0.796 0.00 0.00 +0.100 C ATOM 18 N LIG 1 3.123 1.446 -0.502 0.00 0.00 -0.191 NA ENDBRANCH 1 17 BRANCH 6 19 ATOM 19 C LIG 1 -1.587 -3.847 -3.325 0.00 0.00 +0.037 C BRANCH 19 20 ATOM 20 C LIG 1 -1.101 -3.265 -4.652 0.00 0.00 +0.020 C BRANCH 20 21 ATOM 21 C LIG 1 -2.236 -3.061 -5.650 0.00 0.00 +0.072 C BRANCH 21 22 ATOM 22 N LIG 1 -3.229 -2.141 -5.170 0.00 0.00 -0.270 NA ATOM 23 C LIG 1 -2.748 -0.752 -5.227 0.00 0.00 +0.090 C ATOM 24 C LIG 1 -4.482 -2.257 -5.933 0.00 0.00 +0.090 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 6 19 TORSDOF 6 ENDMDL MODEL 346 REMARK Name = DCSD000368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.124 0.214 -0.356 0.00 0.00 +0.240 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.171 1.625 -0.999 0.00 0.00 +0.393 C ATOM 3 O LIG 1 1.231 2.404 -0.670 0.00 0.00 -0.243 OA ATOM 4 O LIG 1 3.153 1.845 -1.766 0.00 0.00 -0.243 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 3.330 0.019 0.383 0.00 0.00 -0.213 OA ATOM 6 H LIG 1 3.272 -0.867 0.771 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 7 ATOM 7 C LIG 1 0.932 -0.003 0.581 0.00 0.00 +0.156 C BRANCH 7 8 ATOM 8 C LIG 1 0.791 -1.369 1.271 0.00 0.00 +0.368 C ATOM 9 O LIG 1 1.651 -2.244 0.978 0.00 0.00 -0.245 OA ATOM 10 O LIG 1 -0.198 -1.450 2.057 0.00 0.00 -0.245 OA ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 1 11 ATOM 11 C LIG 1 2.096 -0.744 -1.560 0.00 0.00 +0.156 C BRANCH 11 12 ATOM 12 C LIG 1 0.716 -0.903 -2.210 0.00 0.00 +0.368 C ATOM 13 O LIG 1 0.225 -2.066 -2.163 0.00 0.00 -0.245 OA ATOM 14 O LIG 1 0.247 0.150 -2.726 0.00 0.00 -0.245 OA ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 347 REMARK Name = DCSD000369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.589 0.368 6.811 0.00 0.00 +0.152 C ATOM 2 O LIG 1 -1.129 1.066 7.672 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 0.766 0.753 6.192 0.00 0.00 +0.091 C ATOM 4 C LIG 1 1.041 2.233 6.476 0.00 0.00 +0.011 C ATOM 5 C LIG 1 1.871 -0.211 6.695 0.00 0.00 +0.190 C ATOM 6 C LIG 1 3.330 0.027 6.191 0.00 0.00 +0.191 C ATOM 7 C LIG 1 3.921 1.260 6.905 0.00 0.00 +0.039 C ATOM 8 C LIG 1 3.401 0.174 4.645 0.00 0.00 +0.199 C ATOM 9 O LIG 1 2.880 -1.022 4.020 0.00 0.00 -0.450 OA ATOM 10 C LIG 1 2.312 -0.887 2.786 0.00 0.00 +0.319 C ATOM 11 O LIG 1 2.128 0.183 2.216 0.00 0.00 -0.250 OA ATOM 12 C LIG 1 2.018 -2.246 2.142 0.00 0.00 +0.126 C ATOM 13 C LIG 1 2.067 -3.423 3.120 0.00 0.00 +0.014 C ATOM 14 C LIG 1 0.734 -2.275 1.269 0.00 0.00 +0.131 C ATOM 15 C LIG 1 -0.641 -2.437 1.991 0.00 0.00 +0.058 C ATOM 16 C LIG 1 -1.753 -2.454 0.927 0.00 0.00 +0.005 C ATOM 17 C LIG 1 -0.902 -1.394 3.115 0.00 0.00 +0.145 C ATOM 18 C LIG 1 -2.216 -1.542 3.943 0.00 0.00 +0.118 C ATOM 19 C LIG 1 -2.467 -2.988 4.390 0.00 0.00 +0.032 C ATOM 20 C LIG 1 -2.235 -0.566 5.156 0.00 0.00 +0.037 C ATOM 21 C LIG 1 -1.261 -0.909 6.301 0.00 0.00 +0.060 C ATOM 22 C LIG 1 -1.959 -1.607 7.471 0.00 0.00 +0.008 C ENDROOT BRANCH 5 23 ATOM 23 O LIG 1 1.858 -0.165 8.130 0.00 0.00 -0.220 OA ATOM 24 H LIG 1 2.552 -0.771 8.422 0.00 0.00 +0.000 HD ENDBRANCH 5 23 BRANCH 6 25 ATOM 25 O LIG 1 4.120 -1.103 6.579 0.00 0.00 -0.219 OA ATOM 26 H LIG 1 5.015 -0.929 6.255 0.00 0.00 +0.000 HD ENDBRANCH 6 25 BRANCH 18 27 ATOM 27 O LIG 1 -3.316 -1.157 3.103 0.00 0.00 -0.353 OA ATOM 28 C LIG 1 -4.538 -1.671 3.601 0.00 0.00 +0.174 C ENDBRANCH 18 27 BRANCH 8 29 ATOM 29 C LIG 1 4.811 0.417 4.094 0.00 0.00 +0.046 C ATOM 30 C LIG 1 4.800 0.558 2.610 0.00 0.00 +0.004 C ENDBRANCH 8 29 BRANCH 14 31 ATOM 31 O LIG 1 0.876 -3.205 0.196 0.00 0.00 -0.332 OA BRANCH 31 32 ATOM 32 C LIG 1 1.572 -2.629 -0.898 0.00 0.00 +0.237 C ATOM 33 O LIG 1 0.653 -1.998 -1.790 0.00 0.00 -0.330 OA ATOM 34 C LIG 1 1.306 -1.376 -2.904 0.00 0.00 +0.150 C ATOM 35 C LIG 1 0.236 -0.642 -3.706 0.00 0.00 +0.035 C ATOM 36 C LIG 1 2.050 -2.432 -3.742 0.00 0.00 +0.204 C ATOM 37 C LIG 1 3.037 -3.236 -2.872 0.00 0.00 +0.128 C ATOM 38 C LIG 1 3.688 -4.398 -3.627 0.00 0.00 +0.033 C ATOM 39 C LIG 1 2.339 -3.750 -1.606 0.00 0.00 +0.091 C BRANCH 36 40 ATOM 40 O LIG 1 1.087 -3.305 -4.332 0.00 0.00 -0.218 OA ATOM 41 H LIG 1 0.602 -3.713 -3.599 0.00 0.00 +0.000 HD ENDBRANCH 36 40 BRANCH 37 42 ATOM 42 O LIG 1 4.089 -2.356 -2.455 0.00 0.00 -0.353 OA ATOM 43 C LIG 1 5.056 -2.196 -3.478 0.00 0.00 +0.174 C ENDBRANCH 37 42 ENDBRANCH 31 32 ENDBRANCH 14 31 BRANCH 17 44 ATOM 44 O LIG 1 -0.854 -0.089 2.532 0.00 0.00 -0.329 OA BRANCH 44 45 ATOM 45 C LIG 1 -0.288 0.858 3.434 0.00 0.00 +0.268 C ATOM 46 O LIG 1 -1.303 1.445 4.251 0.00 0.00 -0.331 OA ATOM 47 C LIG 1 -0.771 2.359 5.216 0.00 0.00 +0.119 C ATOM 48 C LIG 1 -1.928 2.859 6.070 0.00 0.00 +0.032 C ATOM 49 C LIG 1 -0.058 3.523 4.519 0.00 0.00 +0.048 C ATOM 50 C LIG 1 1.025 2.989 3.574 0.00 0.00 +0.096 C ATOM 51 C LIG 1 0.433 1.939 2.623 0.00 0.00 +0.222 C BRANCH 50 52 ATOM 52 N LIG 1 1.637 4.088 2.832 0.00 0.00 -0.269 NA ATOM 53 C LIG 1 2.199 5.076 3.752 0.00 0.00 +0.090 C ATOM 54 C LIG 1 2.671 3.583 1.929 0.00 0.00 +0.090 C ENDBRANCH 50 52 BRANCH 51 55 ATOM 55 O LIG 1 -0.524 2.547 1.750 0.00 0.00 -0.216 OA ATOM 56 H LIG 1 -1.212 2.921 2.321 0.00 0.00 +0.000 HD ENDBRANCH 51 55 ENDBRANCH 44 45 ENDBRANCH 17 44 TORSDOF 12 ENDMDL MODEL 348 REMARK Name = DCSD000370 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.618 3.921 1.373 0.00 0.00 +0.140 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.637 3.930 2.505 0.00 0.00 +0.170 C ATOM 3 O LIG 1 1.556 5.210 3.143 0.00 0.00 -0.341 OA ATOM 4 C LIG 1 2.379 5.312 4.305 0.00 0.00 +0.196 C ATOM 5 C LIG 1 3.859 5.095 3.960 0.00 0.00 +0.222 C ATOM 6 C LIG 1 4.038 3.777 3.201 0.00 0.00 +0.218 C ATOM 7 C LIG 1 3.069 3.680 2.022 0.00 0.00 +0.213 C BRANCH 4 8 ATOM 8 S LIG 1 2.155 6.955 5.077 0.00 0.00 -0.108 S ATOM 9 C LIG 1 0.371 6.868 5.338 0.00 0.00 +0.072 C ENDBRANCH 4 8 BRANCH 5 10 ATOM 10 O LIG 1 4.639 5.016 5.152 0.00 0.00 -0.217 OA ATOM 11 H LIG 1 4.295 4.263 5.655 0.00 0.00 +0.000 HD ENDBRANCH 5 10 BRANCH 6 12 ATOM 12 O LIG 1 5.375 3.661 2.723 0.00 0.00 -0.217 OA ATOM 13 H LIG 1 5.510 4.393 2.102 0.00 0.00 +0.000 HD ENDBRANCH 6 12 BRANCH 7 14 ATOM 14 O LIG 1 3.173 2.373 1.453 0.00 0.00 -0.218 OA ATOM 15 H LIG 1 2.937 1.750 2.157 0.00 0.00 +0.000 HD ENDBRANCH 7 14 ENDBRANCH 1 2 BRANCH 1 18 ATOM 16 C LIG 1 0.692 2.122 -0.342 0.00 0.00 +0.256 C ATOM 17 O LIG 1 1.200 2.783 -1.240 0.00 0.00 -0.272 OA ATOM 18 N LIG 1 0.377 2.566 0.927 0.00 0.00 -0.202 N ATOM 19 H LIG 1 -0.042 1.910 1.579 0.00 0.00 +0.000 HD BRANCH 16 20 ATOM 20 C LIG 1 0.359 0.685 -0.583 0.00 0.00 +0.137 C ATOM 21 N LIG 1 -0.541 0.642 -1.742 0.00 0.00 -0.265 NA ATOM 22 C LIG 1 -1.950 0.655 -1.372 0.00 0.00 +0.090 C ATOM 23 C LIG 1 -0.181 -0.554 -2.507 0.00 0.00 +0.072 C ATOM 24 C LIG 1 1.339 -0.513 -2.440 0.00 0.00 +0.018 C ATOM 25 C LIG 1 1.598 -0.117 -0.988 0.00 0.00 +0.027 C BRANCH 24 26 ATOM 26 C LIG 1 1.995 -1.825 -2.837 0.00 0.00 +0.001 C BRANCH 26 27 ATOM 27 C LIG 1 3.516 -1.752 -2.711 0.00 0.00 +0.000 C ATOM 28 C LIG 1 4.170 -3.074 -3.080 0.00 0.00 +0.000 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 16 20 ENDBRANCH 1 18 BRANCH 1 29 ATOM 29 C LIG 1 -0.691 4.653 1.738 0.00 0.00 +0.102 C ATOM 30 CL LIG 1 -1.454 3.967 3.208 0.00 0.00 -0.113 Cl ATOM 31 C LIG 1 -1.709 4.641 0.602 0.00 0.00 +0.019 C ENDBRANCH 1 29 TORSDOF 10 ENDMDL MODEL 349 REMARK Name = DCSD000371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.815 -0.632 -0.224 0.00 0.00 +0.245 C ATOM 2 C LIG 1 0.023 0.080 -1.303 0.00 0.00 +0.205 C ATOM 3 O LIG 1 -0.664 1.157 -0.644 0.00 0.00 -0.321 OA ATOM 4 C LIG 1 -0.673 0.918 0.788 0.00 0.00 +0.313 C ATOM 5 O LIG 1 -1.917 0.958 1.226 0.00 0.00 -0.186 OA ATOM 6 C LIG 1 -0.119 -0.506 0.963 0.00 0.00 +0.270 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.051 -1.983 -0.574 0.00 0.00 -0.443 OA BRANCH 7 8 ATOM 8 C LIG 1 2.355 -2.385 -0.587 0.00 0.00 +0.341 C ATOM 9 O LIG 1 3.320 -1.685 -0.326 0.00 0.00 -0.245 OA BRANCH 8 13 ATOM 10 C LIG 1 2.677 -6.503 -1.689 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.423 -5.897 -1.615 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.317 -4.553 -1.255 0.00 0.00 +0.006 A ATOM 13 C LIG 1 2.467 -3.816 -0.970 0.00 0.00 +0.076 A ATOM 14 C LIG 1 3.721 -4.422 -1.044 0.00 0.00 +0.006 A ATOM 15 C LIG 1 3.826 -5.765 -1.404 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 16 ATOM 16 C LIG 1 0.891 0.633 -2.419 0.00 0.00 +0.242 C BRANCH 16 17 ATOM 17 O LIG 1 1.600 -0.438 -3.022 0.00 0.00 -0.443 OA BRANCH 17 18 ATOM 18 C LIG 1 2.430 -0.105 -4.050 0.00 0.00 +0.341 C ATOM 19 O LIG 1 2.612 1.020 -4.488 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 C LIG 1 3.109 -1.310 -4.593 0.00 0.00 +0.076 A ATOM 21 C LIG 1 2.475 -2.551 -4.539 0.00 0.00 +0.006 A ATOM 22 C LIG 1 3.112 -3.682 -5.049 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.383 -3.572 -5.613 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.017 -2.331 -5.666 0.00 0.00 +0.000 A ATOM 25 C LIG 1 4.380 -1.200 -5.157 0.00 0.00 +0.006 A ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 6 26 ATOM 26 O LIG 1 0.593 -0.624 2.187 0.00 0.00 -0.440 OA BRANCH 26 27 ATOM 27 C LIG 1 0.689 -1.880 2.706 0.00 0.00 +0.341 C ATOM 28 O LIG 1 0.223 -2.896 2.214 0.00 0.00 -0.245 OA BRANCH 27 29 ATOM 29 C LIG 1 1.452 -1.868 3.980 0.00 0.00 +0.076 A ATOM 30 C LIG 1 1.955 -0.667 4.480 0.00 0.00 +0.006 A ATOM 31 C LIG 1 2.671 -0.655 5.677 0.00 0.00 +0.000 A ATOM 32 C LIG 1 2.884 -1.845 6.374 0.00 0.00 +0.000 A ATOM 33 C LIG 1 2.381 -3.046 5.874 0.00 0.00 +0.000 A ATOM 34 C LIG 1 1.665 -3.057 4.677 0.00 0.00 +0.006 A ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 6 26 TORSDOF 10 ENDMDL MODEL 350 REMARK Name = DCSD000372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.618 3.921 1.373 0.00 0.00 +0.140 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.637 3.930 2.505 0.00 0.00 +0.170 C ATOM 3 O LIG 1 1.556 5.210 3.143 0.00 0.00 -0.341 OA ATOM 4 C LIG 1 2.379 5.312 4.305 0.00 0.00 +0.193 C ATOM 5 C LIG 1 3.859 5.095 3.960 0.00 0.00 +0.196 C ATOM 6 C LIG 1 4.038 3.777 3.201 0.00 0.00 +0.215 C ATOM 7 C LIG 1 3.069 3.680 2.022 0.00 0.00 +0.213 C BRANCH 4 8 ATOM 8 S LIG 1 2.155 6.955 5.077 0.00 0.00 -0.109 S ATOM 9 C LIG 1 0.371 6.868 5.338 0.00 0.00 +0.072 C ENDBRANCH 4 8 BRANCH 6 10 ATOM 10 O LIG 1 5.375 3.661 2.723 0.00 0.00 -0.218 OA ATOM 11 H LIG 1 5.510 4.393 2.102 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 7 12 ATOM 12 O LIG 1 3.173 2.373 1.453 0.00 0.00 -0.218 OA ATOM 13 H LIG 1 2.937 1.750 2.157 0.00 0.00 +0.000 HD ENDBRANCH 7 12 BRANCH 5 14 ATOM 14 O LIG 1 4.639 5.016 5.152 0.00 0.00 -0.267 OA BRANCH 14 15 ATOM 15 P LIG 1 6.261 5.292 5.051 0.00 0.00 +0.533 P ATOM 16 O LIG 1 6.780 4.220 4.097 0.00 0.00 -0.222 OA ATOM 17 O LIG 1 6.382 6.718 4.522 0.00 0.00 -0.115 OA ATOM 18 O LIG 1 6.736 5.123 6.491 0.00 0.00 -0.115 OA ENDBRANCH 14 15 ENDBRANCH 5 14 ENDBRANCH 1 2 BRANCH 1 21 ATOM 19 C LIG 1 0.692 2.122 -0.342 0.00 0.00 +0.256 C ATOM 20 O LIG 1 1.200 2.783 -1.240 0.00 0.00 -0.272 OA ATOM 21 N LIG 1 0.377 2.566 0.927 0.00 0.00 -0.202 N ATOM 22 H LIG 1 -0.042 1.910 1.579 0.00 0.00 +0.000 HD BRANCH 19 23 ATOM 23 C LIG 1 0.359 0.685 -0.583 0.00 0.00 +0.137 C ATOM 24 N LIG 1 -0.541 0.642 -1.742 0.00 0.00 -0.265 NA ATOM 25 C LIG 1 -1.950 0.655 -1.372 0.00 0.00 +0.090 C ATOM 26 C LIG 1 -0.181 -0.554 -2.507 0.00 0.00 +0.072 C ATOM 27 C LIG 1 1.339 -0.513 -2.440 0.00 0.00 +0.018 C ATOM 28 C LIG 1 1.598 -0.117 -0.988 0.00 0.00 +0.027 C BRANCH 27 29 ATOM 29 C LIG 1 1.995 -1.825 -2.837 0.00 0.00 +0.001 C BRANCH 29 30 ATOM 30 C LIG 1 3.516 -1.752 -2.711 0.00 0.00 +0.000 C ATOM 31 C LIG 1 4.170 -3.074 -3.080 0.00 0.00 +0.000 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 19 23 ENDBRANCH 1 21 BRANCH 1 32 ATOM 32 C LIG 1 -0.691 4.653 1.738 0.00 0.00 +0.102 C ATOM 33 CL LIG 1 -1.454 3.967 3.208 0.00 0.00 -0.113 Cl ATOM 34 C LIG 1 -1.709 4.641 0.602 0.00 0.00 +0.019 C ENDBRANCH 1 32 TORSDOF 11 ENDMDL MODEL 351 REMARK Name = DCSD000373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.420 4.793 -0.168 0.00 0.00 +0.079 C ATOM 2 N LIG 1 2.123 5.887 0.447 0.00 0.00 -0.260 NA ATOM 3 C LIG 1 1.060 5.874 1.428 0.00 0.00 +0.212 C ATOM 4 C LIG 1 -0.250 5.752 0.697 0.00 0.00 +0.270 C ATOM 5 O LIG 1 -1.032 6.701 0.630 0.00 0.00 -0.271 OA ATOM 6 N LIG 1 -0.551 4.507 0.188 0.00 0.00 -0.177 N ATOM 7 H LIG 1 -1.498 4.373 -0.156 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.316 3.398 0.093 0.00 0.00 +0.075 A ATOM 9 C LIG 1 -0.290 2.134 0.046 0.00 0.00 +0.023 A ATOM 10 C LIG 1 0.482 0.973 0.015 0.00 0.00 +0.077 A ATOM 11 C LIG 1 1.870 1.063 0.015 0.00 0.00 +0.290 A ATOM 12 C LIG 1 2.486 2.314 0.013 0.00 0.00 +0.078 A ATOM 13 C LIG 1 1.716 3.488 0.022 0.00 0.00 +0.039 A ENDROOT BRANCH 1 16 ATOM 14 C LIG 1 4.245 4.634 -3.457 0.00 0.00 +0.000 A ATOM 15 C LIG 1 3.238 4.575 -2.494 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.529 4.870 -1.162 0.00 0.00 +0.028 A ATOM 17 C LIG 1 4.827 5.223 -0.793 0.00 0.00 +0.059 A ATOM 18 CL LIG 1 5.230 5.595 0.844 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 5.834 5.282 -1.757 0.00 0.00 +0.011 A ATOM 20 C LIG 1 5.543 4.987 -3.089 0.00 0.00 +0.001 A ENDBRANCH 1 16 BRANCH 11 21 ATOM 21 N LIG 1 2.658 -0.118 -0.011 0.00 0.00 +0.081 N ATOM 22 O LIG 1 3.909 -0.015 -0.009 0.00 0.00 +0.042 OA ATOM 23 O LIG 1 2.082 -1.233 -0.035 0.00 0.00 -0.576 OA ENDBRANCH 11 21 TORSDOF 2 ENDMDL MODEL 352 REMARK Name = DCSD000374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.915 -2.809 3.412 0.00 0.00 +0.002 A ATOM 2 C LIG 1 5.282 -2.883 2.171 0.00 0.00 +0.014 A ATOM 3 C LIG 1 3.903 -2.697 2.079 0.00 0.00 +0.090 A ATOM 4 CL LIG 1 3.164 -2.798 0.520 0.00 0.00 -0.079 Cl ATOM 5 C LIG 1 3.156 -2.438 3.228 0.00 0.00 +0.169 A ATOM 6 C LIG 1 3.789 -2.364 4.469 0.00 0.00 +0.090 A ATOM 7 CL LIG 1 2.906 -2.044 5.920 0.00 0.00 -0.079 Cl ATOM 8 C LIG 1 5.168 -2.550 4.561 0.00 0.00 +0.014 A ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 1.771 -2.251 3.136 0.00 0.00 -0.036 N ATOM 10 H LIG 1 1.190 -2.895 3.654 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 1.089 -1.303 2.433 0.00 0.00 +0.439 C ATOM 12 N LIG 1 -0.271 -1.335 2.506 0.00 0.00 -0.059 N ATOM 13 H LIG 1 -0.820 -2.000 3.036 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -0.841 -0.286 1.716 0.00 0.00 +0.254 C ATOM 15 C LIG 1 0.420 0.386 1.158 0.00 0.00 +0.264 C ATOM 16 N LIG 1 1.605 -0.357 1.685 0.00 0.00 -0.092 NA ENDBRANCH 9 11 ENDBRANCH 5 9 TORSDOF 2 ENDMDL MODEL 353 REMARK Name = DCSD000375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.431 3.293 -0.116 0.00 0.00 +0.160 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.579 4.547 -0.148 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -2.167 5.795 0.061 0.00 0.00 -0.001 A ATOM 4 C LIG 1 -1.383 6.948 0.034 0.00 0.00 +0.011 A ATOM 5 C LIG 1 -0.012 6.854 -0.202 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 0.955 8.277 -0.236 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.576 5.606 -0.411 0.00 0.00 +0.011 A ATOM 8 C LIG 1 -0.208 4.453 -0.384 0.00 0.00 -0.001 A ENDBRANCH 1 2 BRANCH 1 12 ATOM 9 C LIG 1 -3.756 2.069 -4.025 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -4.586 2.848 -3.219 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -4.157 3.245 -1.953 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -2.897 2.862 -1.492 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -2.067 2.082 -2.297 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -2.496 1.686 -3.563 0.00 0.00 -0.000 A ENDBRANCH 1 12 BRANCH 1 15 ATOM 15 O LIG 1 -3.546 3.434 0.754 0.00 0.00 -0.346 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.151 3.384 2.119 0.00 0.00 +0.160 C BRANCH 16 17 ATOM 17 C LIG 1 -4.374 3.539 3.004 0.00 0.00 +0.105 C BRANCH 17 18 ATOM 18 N LIG 1 -3.977 3.451 4.409 0.00 0.00 -0.271 NA ATOM 19 C LIG 1 -3.376 4.716 4.854 0.00 0.00 +0.072 C ATOM 20 C LIG 1 -2.911 4.625 6.308 0.00 0.00 +0.017 C ATOM 21 C LIG 1 -4.052 4.211 7.230 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -4.721 2.943 6.714 0.00 0.00 +0.017 C ATOM 23 C LIG 1 -5.129 3.087 5.247 0.00 0.00 +0.072 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 6 ENDMDL MODEL 354 REMARK Name = DCSD000376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.265 -1.355 1.179 0.00 0.00 +0.128 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.339 -0.767 2.620 0.00 0.00 +0.015 A ATOM 3 C LIG 1 2.014 -1.427 3.647 0.00 0.00 +0.056 A ATOM 4 CL LIG 1 2.803 -2.938 3.375 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 2.061 -0.868 4.924 0.00 0.00 +0.011 A ATOM 6 C LIG 1 1.433 0.352 5.175 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.758 1.013 4.148 0.00 0.00 -0.000 A ATOM 8 C LIG 1 0.711 0.453 2.871 0.00 0.00 -0.001 A ENDBRANCH 1 2 BRANCH 1 12 ATOM 9 C LIG 1 -0.671 -5.248 1.116 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.310 -4.161 1.713 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -0.689 -2.912 1.733 0.00 0.00 -0.002 A ATOM 12 C LIG 1 0.571 -2.751 1.156 0.00 0.00 +0.004 A ATOM 13 C LIG 1 1.210 -3.838 0.559 0.00 0.00 -0.002 A ATOM 14 C LIG 1 0.589 -5.087 0.539 0.00 0.00 -0.000 A ENDBRANCH 1 12 BRANCH 1 15 ATOM 15 C LIG 1 2.659 -1.394 0.485 0.00 0.00 +0.004 A ATOM 16 C LIG 1 3.806 -1.062 1.205 0.00 0.00 -0.002 A ATOM 17 C LIG 1 5.054 -1.096 0.584 0.00 0.00 -0.000 A ATOM 18 C LIG 1 5.155 -1.463 -0.758 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.008 -1.796 -1.479 0.00 0.00 -0.000 A ATOM 20 C LIG 1 2.760 -1.761 -0.857 0.00 0.00 -0.002 A ENDBRANCH 1 15 BRANCH 1 21 ATOM 21 N LIG 1 0.428 -0.448 0.394 0.00 0.00 -0.301 N ATOM 22 C LIG 1 -1.033 -0.586 0.272 0.00 0.00 +0.099 C ATOM 23 C LIG 1 -1.272 0.597 -0.620 0.00 0.00 +0.119 C ATOM 24 N LIG 1 -0.195 1.244 -0.925 0.00 0.00 -0.222 NA ATOM 25 C LIG 1 0.814 0.570 -0.283 0.00 0.00 +0.179 C ENDBRANCH 1 21 TORSDOF 4 ENDMDL MODEL 355 REMARK Name = DCSD000377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 2.402 -0.376 -2.260 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 2.037 0.198 -3.281 0.00 0.00 -0.225 OA ATOM 3 N ALA A 1 1.573 -0.950 -1.319 0.00 0.00 -0.159 N ATOM 4 H ALA A 1 2.001 -1.397 -0.514 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 CA ALA A 1 0.132 -0.950 -1.413 0.00 0.00 +0.201 C ATOM 6 CB ALA A 1 -0.427 0.326 -0.803 0.00 0.00 +0.036 C BRANCH 5 7 ATOM 7 C ALA A 1 -0.455 -2.242 -0.820 0.00 0.00 +0.384 C ATOM 8 OXT ALA A 1 0.335 -3.231 -0.835 0.00 0.00 -0.244 OA ATOM 9 O ALA A 1 -1.640 -2.176 -0.391 0.00 0.00 -0.244 OA ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 10 ATOM 10 O UNK A 0 3.706 -0.541 -1.887 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C UNK A 0 4.685 0.008 -2.777 0.00 0.00 +0.237 C BRANCH 11 15 ATOM 12 C UNK A 0 8.599 -0.754 -1.196 0.00 0.00 +0.000 A ATOM 13 C UNK A 0 8.003 -1.676 -2.055 0.00 0.00 -0.000 A ATOM 14 C UNK A 0 6.730 -1.428 -2.569 0.00 0.00 -0.001 A ATOM 15 C UNK A 0 6.054 -0.258 -2.224 0.00 0.00 +0.021 A ATOM 16 C UNK A 0 6.651 0.664 -1.364 0.00 0.00 -0.001 A ATOM 17 C UNK A 0 7.924 0.416 -0.850 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 356 REMARK Name = DCSD000378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.814 -2.034 1.784 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.008 -1.383 0.865 0.00 0.00 +0.009 A ATOM 3 C LIG 1 0.457 -0.277 0.125 0.00 0.00 +0.097 A ATOM 4 C LIG 1 -0.431 0.254 -0.954 0.00 0.00 +0.325 C ATOM 5 N LIG 1 -0.497 1.489 -1.363 0.00 0.00 -0.039 NA ATOM 6 C LIG 1 0.235 2.593 -0.921 0.00 0.00 +0.209 A ATOM 7 C LIG 1 1.571 2.565 -0.507 0.00 0.00 +0.113 A ATOM 8 N LIG 1 2.267 1.385 -0.207 0.00 0.00 -0.208 N ATOM 9 H LIG 1 3.272 1.496 -0.115 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 2.236 3.788 -0.269 0.00 0.00 +0.021 A ATOM 11 C LIG 1 1.591 5.013 -0.426 0.00 0.00 +0.013 A ATOM 12 C LIG 1 0.264 5.039 -0.824 0.00 0.00 +0.061 A ATOM 13 CL LIG 1 -0.550 6.540 -1.028 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -0.401 3.840 -1.076 0.00 0.00 +0.059 A ATOM 15 C LIG 1 1.754 0.200 0.342 0.00 0.00 +0.078 A ATOM 16 C LIG 1 2.574 -0.485 1.265 0.00 0.00 +0.017 A ATOM 17 C LIG 1 2.114 -1.593 1.975 0.00 0.00 +0.001 A ENDROOT BRANCH 4 18 ATOM 18 N LIG 1 -1.216 -0.621 -1.565 0.00 0.00 -0.188 N ATOM 19 C LIG 1 -0.661 -1.785 -2.278 0.00 0.00 +0.220 C ATOM 20 C LIG 1 -1.252 -1.824 -3.685 0.00 0.00 +0.124 C ATOM 21 N LIG 1 -2.722 -1.794 -3.640 0.00 0.00 -0.265 NA ATOM 22 C LIG 1 -3.275 -1.895 -4.991 0.00 0.00 +0.090 C ATOM 23 C LIG 1 -3.200 -0.569 -2.981 0.00 0.00 +0.124 C ATOM 24 C LIG 1 -2.683 -0.482 -1.548 0.00 0.00 +0.220 C ENDBRANCH 4 18 TORSDOF 1 ENDMDL MODEL 357 REMARK Name = DCSD000379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.821 -3.349 0.205 0.00 0.00 +0.262 C ATOM 2 O LIG 1 1.433 -2.918 1.290 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 1.221 -4.385 -0.495 0.00 0.00 -0.196 N ATOM 4 H LIG 1 1.558 -4.579 -1.433 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.140 -5.215 0.022 0.00 0.00 +0.174 C ATOM 6 C LIG 1 -1.160 -4.417 0.135 0.00 0.00 +0.262 C ATOM 7 O LIG 1 -1.965 -4.615 1.043 0.00 0.00 -0.272 OA ATOM 8 N LIG 1 -1.386 -3.588 -0.957 0.00 0.00 -0.196 N ATOM 9 H LIG 1 -0.657 -3.518 -1.661 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -2.592 -2.795 -1.180 0.00 0.00 +0.173 C ATOM 11 C LIG 1 -2.598 -1.589 -0.241 0.00 0.00 +0.262 C ATOM 12 O LIG 1 -1.795 -1.450 0.680 0.00 0.00 -0.272 OA ATOM 13 N LIG 1 -3.604 -0.683 -0.552 0.00 0.00 -0.196 N ATOM 14 H LIG 1 -4.238 -0.907 -1.315 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -3.794 0.571 0.161 0.00 0.00 +0.173 C ATOM 16 C LIG 1 -3.300 1.659 -0.781 0.00 0.00 +0.262 C ATOM 17 O LIG 1 -3.720 1.772 -1.932 0.00 0.00 -0.272 OA ATOM 18 N LIG 1 -2.341 2.475 -0.200 0.00 0.00 -0.196 N ATOM 19 H LIG 1 -2.107 2.329 0.778 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -1.716 3.591 -0.898 0.00 0.00 +0.174 C ATOM 21 C LIG 1 -0.883 4.403 0.087 0.00 0.00 +0.262 C ATOM 22 O LIG 1 -0.857 5.633 0.039 0.00 0.00 -0.272 OA ATOM 23 N LIG 1 -0.061 3.627 0.889 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.153 2.616 0.837 0.00 0.00 +0.000 HD ATOM 25 C LIG 1 0.927 4.184 1.802 0.00 0.00 +0.174 C ATOM 26 C LIG 1 1.999 3.107 1.882 0.00 0.00 +0.262 C ATOM 27 O LIG 1 1.993 2.226 2.738 0.00 0.00 -0.272 OA ATOM 28 N LIG 1 2.888 3.181 0.817 0.00 0.00 -0.194 N ATOM 29 H LIG 1 2.870 4.007 0.225 0.00 0.00 +0.000 HD ATOM 30 C LIG 1 3.845 2.127 0.511 0.00 0.00 +0.203 C ATOM 31 C LIG 1 3.182 1.348 -0.618 0.00 0.00 +0.264 C ATOM 32 O LIG 1 3.299 1.667 -1.800 0.00 0.00 -0.271 OA ATOM 33 N LIG 1 2.368 0.326 -0.152 0.00 0.00 -0.204 N ATOM 34 H LIG 1 2.331 0.153 0.848 0.00 0.00 +0.000 HD ATOM 35 C LIG 1 1.567 -0.508 -1.029 0.00 0.00 +0.117 C ATOM 36 C LIG 1 2.361 -1.673 -1.618 0.00 0.00 +0.054 C ATOM 37 C LIG 1 2.927 -2.638 -0.569 0.00 0.00 +0.174 C ENDROOT BRANCH 37 38 ATOM 38 N LIG 1 3.764 -1.933 0.370 0.00 0.00 -0.196 N ATOM 39 H LIG 1 3.332 -1.550 1.206 0.00 0.00 +0.000 HD ATOM 40 C LIG 1 5.130 -1.780 0.171 0.00 0.00 +0.262 C ATOM 41 O LIG 1 5.744 -2.219 -0.799 0.00 0.00 -0.272 OA BRANCH 40 42 ATOM 42 C LIG 1 5.793 -0.992 1.297 0.00 0.00 +0.174 C BRANCH 42 43 ATOM 43 N LIG 1 5.524 -1.675 2.560 0.00 0.00 -0.196 N ATOM 44 H LIG 1 5.881 -2.607 2.698 0.00 0.00 +0.000 HD ATOM 45 C LIG 1 4.795 -1.083 3.569 0.00 0.00 +0.264 C ATOM 46 O LIG 1 4.305 0.044 3.526 0.00 0.00 -0.271 OA BRANCH 45 47 ATOM 47 C LIG 1 4.611 -2.025 4.755 0.00 0.00 +0.203 C BRANCH 47 48 ATOM 48 N LIG 1 4.593 -1.222 5.950 0.00 0.00 -0.194 N ATOM 49 H LIG 1 3.693 -0.931 6.323 0.00 0.00 +0.000 HD ATOM 50 C LIG 1 5.759 -0.851 6.610 0.00 0.00 +0.262 C ATOM 51 O LIG 1 6.891 -1.165 6.247 0.00 0.00 -0.272 OA BRANCH 50 52 ATOM 52 C LIG 1 5.480 0.003 7.843 0.00 0.00 +0.174 C BRANCH 52 53 ATOM 53 N LIG 1 6.751 0.286 8.506 0.00 0.00 -0.198 N ATOM 54 H LIG 1 7.579 0.390 7.941 0.00 0.00 +0.000 HD ATOM 55 C LIG 1 6.862 0.418 9.874 0.00 0.00 +0.242 C ATOM 56 O LIG 1 5.944 0.318 10.682 0.00 0.00 -0.273 OA BRANCH 55 57 ATOM 57 C LIG 1 8.294 0.737 10.275 0.00 0.00 +0.087 C BRANCH 57 58 ATOM 58 C LIG 1 8.489 0.897 11.783 0.00 0.00 +0.010 C BRANCH 58 59 ATOM 59 C LIG 1 9.926 1.296 12.143 0.00 0.00 +0.001 C BRANCH 59 60 ATOM 60 C LIG 1 10.132 1.555 13.649 0.00 0.00 +0.000 C ATOM 61 C LIG 1 11.565 2.039 13.897 0.00 0.00 +0.000 C BRANCH 60 62 ATOM 62 C LIG 1 9.783 0.360 14.559 0.00 0.00 +0.000 C ATOM 63 C LIG 1 10.602 -0.901 14.319 0.00 0.00 +0.000 C ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 55 57 ENDBRANCH 52 53 BRANCH 52 64 ATOM 64 C LIG 1 4.723 1.292 7.482 0.00 0.00 +0.052 C BRANCH 64 65 ATOM 65 C LIG 1 5.441 2.168 6.463 0.00 0.00 +0.112 C BRANCH 65 66 ATOM 66 N LIG 1 4.567 3.317 6.164 0.00 0.00 -0.131 NA ATOM 67 H LIG 1 5.000 4.144 5.833 0.00 0.00 +0.000 HD ATOM 68 H LIG 1 3.593 3.146 6.112 0.00 0.00 +0.000 HD ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 52 64 ENDBRANCH 50 52 ENDBRANCH 47 48 BRANCH 47 69 ATOM 69 C LIG 1 3.350 -2.889 4.600 0.00 0.00 +0.181 C ATOM 70 C LIG 1 3.139 -3.819 5.789 0.00 0.00 +0.038 C BRANCH 69 71 ATOM 71 O LIG 1 2.189 -2.069 4.477 0.00 0.00 -0.221 OA ATOM 72 H LIG 1 1.442 -2.670 4.334 0.00 0.00 +0.000 HD ENDBRANCH 69 71 ENDBRANCH 47 69 ENDBRANCH 45 47 ENDBRANCH 42 43 BRANCH 42 73 ATOM 73 C LIG 1 7.299 -0.811 1.054 0.00 0.00 +0.052 C BRANCH 73 74 ATOM 74 C LIG 1 8.025 -0.080 2.177 0.00 0.00 +0.112 C BRANCH 74 75 ATOM 75 N LIG 1 9.460 -0.051 1.840 0.00 0.00 -0.131 NA ATOM 76 H LIG 1 10.006 0.673 2.238 0.00 0.00 +0.000 HD ATOM 77 H LIG 1 9.843 -0.855 1.408 0.00 0.00 +0.000 HD ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 42 73 ENDBRANCH 40 42 ENDBRANCH 37 38 BRANCH 30 78 ATOM 78 C LIG 1 5.180 2.717 0.085 0.00 0.00 +0.181 C ATOM 79 C LIG 1 5.860 3.463 1.222 0.00 0.00 +0.038 C BRANCH 78 80 ATOM 80 O LIG 1 6.033 1.669 -0.365 0.00 0.00 -0.221 OA ATOM 81 H LIG 1 6.144 1.062 0.383 0.00 0.00 +0.000 HD ENDBRANCH 78 80 ENDBRANCH 30 78 BRANCH 15 82 ATOM 82 C LIG 1 -5.261 0.791 0.497 0.00 0.00 +0.031 C BRANCH 82 83 ATOM 83 C LIG 1 -5.863 -0.312 1.385 0.00 0.00 +0.002 C ATOM 84 C LIG 1 -7.351 -0.039 1.617 0.00 0.00 +0.000 C ATOM 85 C LIG 1 -5.144 -0.435 2.729 0.00 0.00 +0.000 C ENDBRANCH 82 83 ENDBRANCH 15 82 BRANCH 5 86 ATOM 86 C LIG 1 -0.028 -6.515 -0.755 0.00 0.00 +0.052 C BRANCH 86 87 ATOM 87 C LIG 1 1.072 -7.525 -0.455 0.00 0.00 +0.112 C BRANCH 87 88 ATOM 88 N LIG 1 0.920 -8.740 -1.206 0.00 0.00 -0.131 NA ATOM 89 H LIG 1 0.590 -8.693 -2.157 0.00 0.00 +0.000 HD ATOM 90 H LIG 1 1.331 -9.591 -0.854 0.00 0.00 +0.000 HD ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 5 86 BRANCH 10 91 ATOM 91 C LIG 1 -2.791 -2.408 -2.642 0.00 0.00 +0.031 C BRANCH 91 92 ATOM 92 C LIG 1 -2.710 -3.601 -3.607 0.00 0.00 +0.002 C ATOM 93 C LIG 1 -2.860 -3.110 -5.049 0.00 0.00 +0.000 C ATOM 94 C LIG 1 -3.768 -4.665 -3.312 0.00 0.00 +0.000 C ENDBRANCH 91 92 ENDBRANCH 10 91 BRANCH 20 95 ATOM 95 C LIG 1 -2.749 4.505 -1.555 0.00 0.00 +0.052 C BRANCH 95 96 ATOM 96 C LIG 1 -3.954 4.761 -0.661 0.00 0.00 +0.112 C BRANCH 96 97 ATOM 97 N LIG 1 -4.934 5.603 -1.290 0.00 0.00 -0.131 NA ATOM 98 H LIG 1 -5.109 5.502 -2.278 0.00 0.00 +0.000 HD ATOM 99 H LIG 1 -5.571 6.132 -0.715 0.00 0.00 +0.000 HD ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 20 95 BRANCH 25 100 ATOM 100 C LIG 1 0.308 4.480 3.159 0.00 0.00 +0.052 C BRANCH 100 101 ATOM 101 C LIG 1 1.327 4.985 4.175 0.00 0.00 +0.112 C BRANCH 101 102 ATOM 102 N LIG 1 0.737 5.242 5.459 0.00 0.00 -0.131 NA ATOM 103 H LIG 1 0.015 4.627 5.802 0.00 0.00 +0.000 HD ATOM 104 H LIG 1 1.181 5.898 6.083 0.00 0.00 +0.000 HD ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 25 100 TORSDOF 35 ENDMDL MODEL 358 REMARK Name = DCSD000380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.821 -3.349 0.205 0.00 0.00 +0.262 C ATOM 2 O LIG 1 1.433 -2.918 1.290 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 1.221 -4.385 -0.495 0.00 0.00 -0.196 N ATOM 4 H LIG 1 1.558 -4.579 -1.433 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.140 -5.215 0.022 0.00 0.00 +0.174 C ATOM 6 C LIG 1 -1.160 -4.417 0.135 0.00 0.00 +0.262 C ATOM 7 O LIG 1 -1.965 -4.615 1.043 0.00 0.00 -0.272 OA ATOM 8 N LIG 1 -1.386 -3.588 -0.957 0.00 0.00 -0.196 N ATOM 9 H LIG 1 -0.657 -3.518 -1.661 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -2.592 -2.795 -1.180 0.00 0.00 +0.173 C ATOM 11 C LIG 1 -2.598 -1.589 -0.241 0.00 0.00 +0.262 C ATOM 12 O LIG 1 -1.795 -1.450 0.680 0.00 0.00 -0.272 OA ATOM 13 N LIG 1 -3.604 -0.683 -0.552 0.00 0.00 -0.196 N ATOM 14 H LIG 1 -4.238 -0.907 -1.315 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -3.794 0.571 0.161 0.00 0.00 +0.173 C ATOM 16 C LIG 1 -3.300 1.659 -0.781 0.00 0.00 +0.262 C ATOM 17 O LIG 1 -3.720 1.772 -1.932 0.00 0.00 -0.272 OA ATOM 18 N LIG 1 -2.341 2.475 -0.200 0.00 0.00 -0.196 N ATOM 19 H LIG 1 -2.107 2.329 0.778 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -1.716 3.591 -0.898 0.00 0.00 +0.174 C ATOM 21 C LIG 1 -0.883 4.403 0.087 0.00 0.00 +0.262 C ATOM 22 O LIG 1 -0.857 5.633 0.039 0.00 0.00 -0.272 OA ATOM 23 N LIG 1 -0.061 3.627 0.889 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.153 2.616 0.837 0.00 0.00 +0.000 HD ATOM 25 C LIG 1 0.927 4.184 1.802 0.00 0.00 +0.174 C ATOM 26 C LIG 1 1.999 3.107 1.882 0.00 0.00 +0.262 C ATOM 27 O LIG 1 1.993 2.226 2.738 0.00 0.00 -0.272 OA ATOM 28 N LIG 1 2.888 3.181 0.817 0.00 0.00 -0.194 N ATOM 29 H LIG 1 2.870 4.007 0.225 0.00 0.00 +0.000 HD ATOM 30 C LIG 1 3.845 2.127 0.511 0.00 0.00 +0.203 C ATOM 31 C LIG 1 3.182 1.348 -0.618 0.00 0.00 +0.264 C ATOM 32 O LIG 1 3.299 1.667 -1.800 0.00 0.00 -0.271 OA ATOM 33 N LIG 1 2.368 0.326 -0.152 0.00 0.00 -0.204 N ATOM 34 H LIG 1 2.331 0.153 0.848 0.00 0.00 +0.000 HD ATOM 35 C LIG 1 1.567 -0.508 -1.029 0.00 0.00 +0.117 C ATOM 36 C LIG 1 2.361 -1.673 -1.618 0.00 0.00 +0.054 C ATOM 37 C LIG 1 2.927 -2.638 -0.569 0.00 0.00 +0.174 C ENDROOT BRANCH 37 38 ATOM 38 N LIG 1 3.764 -1.933 0.370 0.00 0.00 -0.196 N ATOM 39 H LIG 1 3.332 -1.550 1.206 0.00 0.00 +0.000 HD ATOM 40 C LIG 1 5.130 -1.780 0.171 0.00 0.00 +0.262 C ATOM 41 O LIG 1 5.744 -2.219 -0.799 0.00 0.00 -0.272 OA BRANCH 40 42 ATOM 42 C LIG 1 5.793 -0.992 1.297 0.00 0.00 +0.174 C BRANCH 42 43 ATOM 43 N LIG 1 5.524 -1.675 2.560 0.00 0.00 -0.196 N ATOM 44 H LIG 1 5.881 -2.607 2.698 0.00 0.00 +0.000 HD ATOM 45 C LIG 1 4.795 -1.083 3.569 0.00 0.00 +0.264 C ATOM 46 O LIG 1 4.305 0.044 3.526 0.00 0.00 -0.271 OA BRANCH 45 47 ATOM 47 C LIG 1 4.611 -2.025 4.755 0.00 0.00 +0.203 C BRANCH 47 48 ATOM 48 N LIG 1 4.593 -1.222 5.950 0.00 0.00 -0.194 N ATOM 49 H LIG 1 3.693 -0.931 6.323 0.00 0.00 +0.000 HD ATOM 50 C LIG 1 5.759 -0.851 6.610 0.00 0.00 +0.262 C ATOM 51 O LIG 1 6.891 -1.165 6.247 0.00 0.00 -0.272 OA BRANCH 50 52 ATOM 52 C LIG 1 5.480 0.003 7.843 0.00 0.00 +0.174 C BRANCH 52 53 ATOM 53 N LIG 1 6.751 0.286 8.506 0.00 0.00 -0.198 N ATOM 54 H LIG 1 7.579 0.390 7.941 0.00 0.00 +0.000 HD ATOM 55 C LIG 1 6.862 0.418 9.874 0.00 0.00 +0.242 C ATOM 56 O LIG 1 5.944 0.318 10.682 0.00 0.00 -0.273 OA BRANCH 55 57 ATOM 57 C LIG 1 8.294 0.737 10.275 0.00 0.00 +0.047 C BRANCH 57 58 ATOM 58 C LIG 1 8.489 0.897 11.783 0.00 0.00 -0.217 C BRANCH 58 59 ATOM 59 C LIG 1 9.926 1.296 12.143 0.00 0.00 +0.267 C BRANCH 59 60 ATOM 60 C LIG 1 10.132 1.555 13.649 0.00 0.00 +0.000 C ATOM 61 C LIG 1 11.565 2.039 13.897 0.00 0.00 +0.000 C BRANCH 60 62 ATOM 62 C LIG 1 9.783 0.360 14.559 0.00 0.00 +0.000 C ATOM 63 C LIG 1 10.602 -0.901 14.319 0.00 0.00 +0.000 C ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 55 57 ENDBRANCH 52 53 BRANCH 52 64 ATOM 64 C LIG 1 4.723 1.292 7.482 0.00 0.00 +0.052 C BRANCH 64 65 ATOM 65 C LIG 1 5.441 2.168 6.463 0.00 0.00 +0.112 C BRANCH 65 66 ATOM 66 N LIG 1 4.567 3.317 6.164 0.00 0.00 -0.131 NA ATOM 67 H LIG 1 5.000 4.144 5.833 0.00 0.00 +0.000 HD ATOM 68 H LIG 1 3.593 3.146 6.112 0.00 0.00 +0.000 HD ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 52 64 ENDBRANCH 50 52 ENDBRANCH 47 48 BRANCH 47 69 ATOM 69 C LIG 1 3.350 -2.889 4.600 0.00 0.00 +0.181 C ATOM 70 C LIG 1 3.139 -3.819 5.789 0.00 0.00 +0.038 C BRANCH 69 71 ATOM 71 O LIG 1 2.189 -2.069 4.477 0.00 0.00 -0.221 OA ATOM 72 H LIG 1 1.442 -2.670 4.334 0.00 0.00 +0.000 HD ENDBRANCH 69 71 ENDBRANCH 47 69 ENDBRANCH 45 47 ENDBRANCH 42 43 BRANCH 42 73 ATOM 73 C LIG 1 7.299 -0.811 1.054 0.00 0.00 +0.052 C BRANCH 73 74 ATOM 74 C LIG 1 8.025 -0.080 2.177 0.00 0.00 +0.112 C BRANCH 74 75 ATOM 75 N LIG 1 9.460 -0.051 1.840 0.00 0.00 -0.131 NA ATOM 76 H LIG 1 10.006 0.673 2.238 0.00 0.00 +0.000 HD ATOM 77 H LIG 1 9.843 -0.855 1.408 0.00 0.00 +0.000 HD ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 42 73 ENDBRANCH 40 42 ENDBRANCH 37 38 BRANCH 30 78 ATOM 78 C LIG 1 5.180 2.717 0.085 0.00 0.00 +0.181 C ATOM 79 C LIG 1 5.860 3.463 1.222 0.00 0.00 +0.038 C BRANCH 78 80 ATOM 80 O LIG 1 6.033 1.669 -0.365 0.00 0.00 -0.221 OA ATOM 81 H LIG 1 6.144 1.062 0.383 0.00 0.00 +0.000 HD ENDBRANCH 78 80 ENDBRANCH 30 78 BRANCH 15 82 ATOM 82 C LIG 1 -5.261 0.791 0.497 0.00 0.00 +0.031 C BRANCH 82 83 ATOM 83 C LIG 1 -5.863 -0.312 1.385 0.00 0.00 +0.002 C ATOM 84 C LIG 1 -7.351 -0.039 1.617 0.00 0.00 +0.000 C ATOM 85 C LIG 1 -5.144 -0.435 2.729 0.00 0.00 +0.000 C ENDBRANCH 82 83 ENDBRANCH 15 82 BRANCH 5 86 ATOM 86 C LIG 1 -0.028 -6.515 -0.755 0.00 0.00 +0.052 C BRANCH 86 87 ATOM 87 C LIG 1 1.072 -7.525 -0.455 0.00 0.00 +0.112 C BRANCH 87 88 ATOM 88 N LIG 1 0.920 -8.740 -1.206 0.00 0.00 -0.131 NA ATOM 89 H LIG 1 0.590 -8.693 -2.157 0.00 0.00 +0.000 HD ATOM 90 H LIG 1 1.331 -9.591 -0.854 0.00 0.00 +0.000 HD ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 5 86 BRANCH 10 91 ATOM 91 C LIG 1 -2.791 -2.408 -2.642 0.00 0.00 +0.031 C BRANCH 91 92 ATOM 92 C LIG 1 -2.710 -3.601 -3.607 0.00 0.00 +0.002 C ATOM 93 C LIG 1 -2.860 -3.110 -5.049 0.00 0.00 +0.000 C ATOM 94 C LIG 1 -3.768 -4.665 -3.312 0.00 0.00 +0.000 C ENDBRANCH 91 92 ENDBRANCH 10 91 BRANCH 20 95 ATOM 95 C LIG 1 -2.749 4.505 -1.555 0.00 0.00 +0.052 C BRANCH 95 96 ATOM 96 C LIG 1 -3.954 4.761 -0.661 0.00 0.00 +0.112 C BRANCH 96 97 ATOM 97 N LIG 1 -4.934 5.603 -1.290 0.00 0.00 -0.131 NA ATOM 98 H LIG 1 -5.109 5.502 -2.278 0.00 0.00 +0.000 HD ATOM 99 H LIG 1 -5.571 6.132 -0.715 0.00 0.00 +0.000 HD ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 20 95 BRANCH 25 100 ATOM 100 C LIG 1 0.308 4.480 3.159 0.00 0.00 +0.052 C BRANCH 100 101 ATOM 101 C LIG 1 1.327 4.985 4.175 0.00 0.00 +0.112 C BRANCH 101 102 ATOM 102 N LIG 1 0.737 5.242 5.459 0.00 0.00 -0.131 NA ATOM 103 H LIG 1 0.015 4.627 5.802 0.00 0.00 +0.000 HD ATOM 104 H LIG 1 1.181 5.898 6.083 0.00 0.00 +0.000 HD ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 25 100 TORSDOF 35 ENDMDL MODEL 359 REMARK Name = DCSD000381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.941 0.984 1.671 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.931 0.911 2.655 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -2.757 -0.212 2.733 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -3.801 -0.340 3.735 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -4.567 -1.433 3.772 0.00 0.00 +0.082 A ATOM 6 C LIG 1 -4.391 -2.542 2.816 0.00 0.00 +0.346 A ATOM 7 O LIG 1 -3.386 -2.398 1.865 0.00 0.00 -0.421 OA ATOM 8 O LIG 1 -5.103 -3.540 2.863 0.00 0.00 -0.244 OA ATOM 9 C LIG 1 -2.573 -1.247 1.819 0.00 0.00 +0.149 A ATOM 10 C LIG 1 -1.590 -1.188 0.833 0.00 0.00 +0.038 A ATOM 11 C LIG 1 -0.771 -0.063 0.762 0.00 0.00 +0.003 A ENDROOT TORSDOF 0 ENDMDL MODEL 360 REMARK Name = DCSD000382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.365 -0.740 -0.357 0.00 0.00 +0.504 C ATOM 2 N LIG 1 1.619 -1.192 0.057 0.00 0.00 +0.132 N ATOM 3 H LIG 1 2.161 -0.709 0.768 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.031 -2.029 -0.349 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 N LIG 1 -0.306 -1.469 -1.340 0.00 0.00 +0.132 N ATOM 6 H LIG 1 0.109 -2.307 -1.742 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 -1.222 -1.197 -1.685 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 -0.210 0.424 0.205 0.00 0.00 -0.213 N ATOM 9 C LIG 1 -1.532 0.887 -0.240 0.00 0.00 +0.221 C BRANCH 8 10 ATOM 10 C LIG 1 0.510 1.183 1.238 0.00 0.00 +0.292 C BRANCH 10 11 ATOM 11 C LIG 1 0.080 0.589 2.569 0.00 0.00 +0.404 C ATOM 12 O LIG 1 -0.469 1.401 3.367 0.00 0.00 -0.242 OA ATOM 13 O LIG 1 0.336 -0.639 2.717 0.00 0.00 -0.242 OA ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 361 REMARK Name = DCSD000383 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.120 0.249 -0.905 0.00 0.00 +0.356 C ATOM 2 O LIG 1 2.076 0.422 -1.640 0.00 0.00 -0.250 OA ATOM 3 N LIG 1 1.074 -0.645 0.211 0.00 0.00 +0.001 N ATOM 4 H LIG 1 1.836 -1.241 0.516 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.164 -0.586 0.817 0.00 0.00 +0.441 C ATOM 6 N LIG 1 -0.969 0.333 0.153 0.00 0.00 -0.181 N ATOM 7 C LIG 1 -2.365 0.626 0.446 0.00 0.00 +0.208 C ATOM 8 C LIG 1 -0.246 0.932 -0.991 0.00 0.00 +0.274 C ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 -0.527 -1.330 1.909 0.00 0.00 +0.141 N ATOM 10 H LIG 1 0.141 -1.956 2.296 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -1.444 -1.215 2.273 0.00 0.00 +0.000 HD ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 362 REMARK Name = DCSD000384 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 0.980 -2.097 -3.231 0.00 0.00 -0.500 A ATOM 2 C UNK 1 0.959 -1.637 -1.915 0.00 0.00 +0.000 A ATOM 3 C UNK 1 2.053 -0.942 -1.401 0.00 0.00 -0.500 A ATOM 4 C UNK 1 3.169 -0.705 -2.204 0.00 0.00 +0.000 A ATOM 5 C UNK 1 3.190 -1.165 -3.521 0.00 0.00 +0.000 A ATOM 6 C UNK 1 2.095 -1.860 -4.035 0.00 0.00 +0.000 A ENDROOT BRANCH 5 7 ATOM 7 S UNK 1 4.587 -0.871 -4.526 0.00 0.00 +0.000 S ATOM 8 O UNK 1 4.631 -1.875 -5.580 0.00 0.00 +0.000 OA ATOM 9 O UNK 1 5.737 -0.689 -3.653 0.00 0.00 +0.000 OA ATOM 10 C UNK 1 4.246 0.689 -5.311 0.00 0.00 +0.000 C ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 C UNK 1 -0.254 -1.893 -1.041 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 O UNK 1 0.101 -2.759 0.038 0.00 0.00 +0.000 OA ATOM 13 H UNK 1 -0.705 -2.889 0.560 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C UNK 1 -0.883 -0.589 -0.520 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 N UNK 1 -2.005 -0.827 0.357 0.00 0.00 +0.000 NA ATOM 16 H UNK 1 -1.972 -1.610 0.986 0.00 0.00 +0.000 HD ATOM 17 H UNK 1 -2.695 -0.105 0.469 0.00 0.00 +0.000 HD ENDBRANCH 14 15 BRANCH 14 18 ATOM 18 C UNK 1 -1.257 0.288 -1.726 0.00 0.00 +0.000 C ATOM 19 O UNK 1 -0.684 1.412 -1.791 0.00 0.00 -0.500 OA ATOM 20 O UNK 1 -2.103 -0.229 -2.511 0.00 0.00 -0.500 OA ENDBRANCH 14 18 ENDBRANCH 11 14 ENDBRANCH 2 11 TORSDOF 6 ENDMDL MODEL 363 REMARK Name = DCSD000385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.282 -0.021 -0.666 0.00 0.00 +0.276 C ATOM 2 O LIG 1 -0.127 -0.467 -1.734 0.00 0.00 -0.271 OA ATOM 3 N LIG 1 1.511 0.587 -0.514 0.00 0.00 -0.087 N ATOM 4 H LIG 1 2.142 0.692 -1.301 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 1.831 0.949 0.379 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -0.496 -0.073 0.631 0.00 0.00 +0.193 C BRANCH 6 7 ATOM 7 C LIG 1 -1.818 -0.685 0.465 0.00 0.00 +0.083 C ATOM 8 N LIG 1 -2.865 -1.170 0.338 0.00 0.00 -0.195 NA ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 364 REMARK Name = DCSD000387 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.877 3.569 -0.805 0.00 0.00 +0.060 C ATOM 2 C LIG 1 -1.893 2.329 -0.887 0.00 0.00 -0.000 C ATOM 3 C LIG 1 -1.704 1.489 0.545 0.00 0.00 -0.001 C ATOM 4 C LIG 1 -1.825 -0.094 0.446 0.00 0.00 +0.013 C ATOM 5 C LIG 1 -1.009 -0.759 -0.759 0.00 0.00 -0.004 C ATOM 6 C LIG 1 0.102 -1.856 -0.591 0.00 0.00 -0.004 C ATOM 7 C LIG 1 0.578 -2.464 0.820 0.00 0.00 +0.014 C ATOM 8 C LIG 1 2.159 -2.318 1.117 0.00 0.00 +0.011 C ATOM 9 C LIG 1 3.014 -2.678 -0.128 0.00 0.00 +0.072 C ATOM 10 C LIG 1 2.401 -2.441 -1.381 0.00 0.00 +0.017 C ATOM 11 C LIG 1 2.424 -0.829 1.531 0.00 0.00 +0.001 C ATOM 12 C LIG 1 2.609 -3.282 2.274 0.00 0.00 +0.001 C ATOM 13 C LIG 1 -0.278 -1.728 1.748 0.00 0.00 -0.004 C ATOM 14 C LIG 1 1.119 -2.048 -1.577 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -1.232 -2.151 -1.043 0.00 0.00 -0.001 C ATOM 16 C LIG 1 -1.021 0.101 -1.895 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -1.237 -0.781 1.594 0.00 0.00 -0.004 C ATOM 18 C LIG 1 -0.330 1.938 0.832 0.00 0.00 +0.032 C ATOM 19 C LIG 1 -2.688 2.010 1.655 0.00 0.00 -0.000 C ATOM 20 C LIG 1 -1.414 1.396 -1.928 0.00 0.00 -0.000 C ATOM 21 C LIG 1 -3.366 2.734 -1.191 0.00 0.00 -0.000 C ATOM 22 C LIG 1 0.210 3.035 0.133 0.00 0.00 +0.149 C ATOM 23 O LIG 1 1.011 3.821 0.686 0.00 0.00 -0.223 OA ENDROOT BRANCH 1 25 ATOM 24 C LIG 1 1.010 3.394 -2.719 0.00 0.00 +0.019 C ATOM 25 C LIG 1 -0.273 3.996 -2.113 0.00 0.00 +0.071 C BRANCH 25 26 ATOM 26 N LIG 1 -0.884 4.967 -2.811 0.00 0.00 -0.218 NA ATOM 27 C LIG 1 -0.871 4.677 -4.239 0.00 0.00 +0.107 C ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 9 28 ATOM 28 N LIG 1 4.306 -3.028 -0.075 0.00 0.00 -0.218 NA ATOM 29 C LIG 1 4.644 -3.963 -1.141 0.00 0.00 +0.107 C ENDBRANCH 9 28 TORSDOF 3 ENDMDL MODEL 365 REMARK Name = DCSD000388 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.733 1.486 2.656 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.250 0.185 2.509 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.481 -0.182 1.390 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -0.046 -1.587 1.302 0.00 0.00 +0.000 C ATOM 5 C LIG 1 1.059 -2.081 0.723 0.00 0.00 +0.000 C ATOM 6 C LIG 1 2.128 -1.347 0.022 0.00 0.00 -0.000 A ATOM 7 C LIG 1 1.912 -0.176 -0.728 0.00 0.00 -0.001 A ATOM 8 C LIG 1 0.571 0.446 -0.807 0.00 0.00 -0.007 C ATOM 9 C LIG 1 0.027 0.648 -2.016 0.00 0.00 -0.032 C ATOM 10 C LIG 1 -1.369 1.177 -2.202 0.00 0.00 +0.085 C ATOM 11 C LIG 1 -2.184 0.250 -3.099 0.00 0.00 +0.143 C ATOM 12 N LIG 1 -1.445 0.031 -4.403 0.00 0.00 +0.383 N ATOM 13 H LIG 1 -1.304 0.955 -4.835 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -2.263 -0.773 -5.375 0.00 0.00 +0.202 C ATOM 15 C LIG 1 -0.076 -0.579 -4.185 0.00 0.00 +0.143 C ATOM 16 C LIG 1 0.755 0.341 -3.297 0.00 0.00 +0.085 C ATOM 17 C LIG 1 2.997 0.433 -1.386 0.00 0.00 +0.000 A ATOM 18 C LIG 1 4.274 -0.122 -1.323 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.485 -1.292 -0.603 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.420 -1.902 0.061 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -0.228 0.780 0.394 0.00 0.00 -0.001 A ATOM 22 C LIG 1 -0.713 2.091 0.559 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -1.461 2.440 1.683 0.00 0.00 +0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 366 REMARK Name = DCSD000389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.200 -0.098 0.409 0.00 0.00 +0.261 A ATOM 2 N LIG 1 3.337 0.004 1.741 0.00 0.00 -0.177 NA ATOM 3 C LIG 1 2.166 0.104 2.391 0.00 0.00 +0.241 A ATOM 4 N LIG 1 0.942 0.110 1.839 0.00 0.00 -0.177 NA ATOM 5 C LIG 1 0.960 0.001 0.501 0.00 0.00 +0.261 A ATOM 6 N LIG 1 2.047 -0.106 -0.280 0.00 0.00 -0.176 NA ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 4.389 -0.206 -0.344 0.00 0.00 -0.086 N ATOM 8 H LIG 1 5.266 -0.251 0.134 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.328 -0.330 -1.334 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 5 10 ATOM 10 N LIG 1 -0.292 -0.003 -0.151 0.00 0.00 -0.086 N ATOM 11 H LIG 1 -1.123 0.123 0.390 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -0.321 -0.036 -1.150 0.00 0.00 +0.000 HD ENDBRANCH 5 10 BRANCH 3 13 ATOM 13 N LIG 1 2.229 0.215 3.797 0.00 0.00 -0.205 N ATOM 14 H LIG 1 3.141 0.211 4.212 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 1.064 0.331 4.618 0.00 0.00 +0.096 C ATOM 16 C LIG 1 1.129 0.963 5.977 0.00 0.00 +0.023 C ATOM 17 C LIG 1 0.408 1.658 4.860 0.00 0.00 +0.023 C ENDBRANCH 13 15 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 367 REMARK Name = DCSD000391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.498 -0.109 -2.123 0.00 0.00 +0.059 A ATOM 2 C LIG 1 0.341 -0.882 -3.202 0.00 0.00 +0.176 A ATOM 3 N LIG 1 -0.356 -2.061 -3.112 0.00 0.00 -0.172 N ATOM 4 H LIG 1 -0.454 -2.618 -3.955 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.930 -2.519 -1.928 0.00 0.00 +0.370 A ATOM 6 O LIG 1 -1.545 -3.587 -1.909 0.00 0.00 -0.243 OA ATOM 7 N LIG 1 -0.784 -1.739 -0.794 0.00 0.00 -0.189 NA ATOM 8 C LIG 1 -0.124 -0.631 -0.894 0.00 0.00 +0.107 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 0.870 -0.509 -4.410 0.00 0.00 -0.107 N ATOM 10 H LIG 1 0.732 -1.109 -5.190 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 1.370 0.348 -4.460 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 368 REMARK Name = DCSD000392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.193 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.002 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 2.419 0.126 4.787 0.00 0.00 +0.282 C ATOM 9 O LIG 1 2.074 1.280 4.544 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 3.466 -0.193 5.626 0.00 0.00 -0.086 N ATOM 11 H LIG 1 3.993 0.533 6.099 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 3.754 -1.150 5.798 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 0.385 -1.171 4.654 0.00 0.00 -0.118 NA ATOM 14 H LIG 1 -0.270 -1.732 4.149 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.192 -0.832 5.574 0.00 0.00 +0.000 HD ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 369 REMARK Name = DCSD000393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB PHE A 1 0.561 -0.471 0.818 0.00 0.00 +0.048 C ENDROOT BRANCH 1 5 ATOM 2 CZ PHE A 1 -1.904 -0.371 4.340 0.00 0.00 +0.000 A ATOM 3 CE2 PHE A 1 -1.998 0.649 3.394 0.00 0.00 -0.000 A ATOM 4 CD2 PHE A 1 -1.198 0.617 2.251 0.00 0.00 -0.004 A ATOM 5 CG PHE A 1 -0.304 -0.436 2.055 0.00 0.00 -0.021 A ATOM 6 CD1 PHE A 1 -0.211 -1.457 3.002 0.00 0.00 -0.004 A ATOM 7 CE1 PHE A 1 -1.010 -1.424 4.144 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CA PHE A 1 1.911 0.240 1.007 0.00 0.00 +0.129 C BRANCH 8 9 ATOM 9 N PHE A 1 2.888 -0.255 0.060 0.00 0.00 -0.130 NA ATOM 10 H1 PHE A 1 3.668 0.329 -0.176 0.00 0.00 +0.000 HD ATOM 11 H2 PHE A 1 2.877 -1.229 -0.178 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C PHE A 1 1.748 1.753 0.846 0.00 0.00 +0.201 C BRANCH 12 13 ATOM 13 O PHE A 1 3.004 2.389 1.059 0.00 0.00 -0.219 OA ATOM 14 H PHE A 1 2.855 3.341 0.948 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 370 REMARK Name = DCSD000394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.216 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.002 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 2.293 -2.331 4.721 0.00 0.00 -0.116 NA ATOM 9 H1 LIG 1 2.634 -2.321 5.662 0.00 0.00 +0.000 HD ATOM 10 H2 LIG 1 2.124 -3.188 4.234 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 C LIG 1 2.438 0.159 4.728 0.00 0.00 +0.386 C ATOM 12 OXT LIG 1 1.720 0.915 5.441 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 3.656 0.282 4.409 0.00 0.00 -0.244 OA ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 371 REMARK Name = DCSD000395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.902 -6.295 1.417 0.00 0.00 +0.000 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.614 -9.615 3.676 0.00 0.00 +0.000 C ATOM 3 C LIG 1 -4.050 -9.439 2.253 0.00 0.00 +0.000 C ATOM 4 C LIG 1 -3.407 -8.273 1.559 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -2.519 -7.452 2.147 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -2.086 -7.638 3.582 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -2.730 -8.804 4.274 0.00 0.00 +0.000 C ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -2.801 -5.086 1.640 0.00 0.00 +0.000 C ATOM 9 OXT LIG 1 -2.243 -4.114 2.226 0.00 0.00 -0.500 OA ATOM 10 O LIG 1 -3.986 -5.186 1.211 0.00 0.00 -0.500 OA ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 N LIG 1 -1.746 -6.665 0.038 0.00 0.00 +0.000 N ATOM 12 H LIG 1 -2.547 -6.620 -0.598 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 -0.585 -7.074 -0.477 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -0.395 -6.747 -1.937 0.00 0.00 +0.000 C ATOM 15 C LIG 1 0.389 -7.731 0.180 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 1.659 -8.158 -0.457 0.00 0.00 +0.000 C ATOM 17 O LIG 1 1.803 -8.458 -1.631 0.00 0.00 +0.000 OA BRANCH 16 18 ATOM 18 O LIG 1 2.622 -8.151 0.506 0.00 0.00 +0.000 OA ATOM 19 C LIG 1 3.929 -8.538 0.072 0.00 0.00 +0.000 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 372 REMARK Name = DCSD000396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.450 -2.285 3.568 0.00 0.00 +0.077 A ATOM 2 C LIG 1 -3.762 -0.969 3.676 0.00 0.00 +0.202 A ATOM 3 O LIG 1 -4.026 -0.161 4.557 0.00 0.00 -0.286 OA ATOM 4 C LIG 1 -2.724 -0.686 2.667 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -2.434 -1.651 1.703 0.00 0.00 +0.152 A ATOM 6 O LIG 1 -3.079 -2.860 1.648 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 -1.454 -1.406 0.741 0.00 0.00 +0.080 A ATOM 8 C LIG 1 -0.764 -0.193 0.747 0.00 0.00 +0.199 A ATOM 9 C LIG 1 -1.054 0.772 1.713 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -2.034 0.529 2.676 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -4.058 -3.104 2.580 0.00 0.00 +0.183 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -5.399 -3.824 5.270 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -5.531 -2.677 4.487 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.687 -1.901 4.575 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -7.711 -2.272 5.446 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -7.580 -3.419 6.229 0.00 0.00 +0.196 A ATOM 17 C LIG 1 -6.424 -4.195 6.141 0.00 0.00 +0.042 A BRANCH 16 18 ATOM 18 O LIG 1 -8.579 -3.781 7.078 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 -9.312 -3.147 7.026 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 8 20 ATOM 20 O LIG 1 0.193 0.050 -0.189 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 0.580 0.929 -0.055 0.00 0.00 +0.000 HD ENDBRANCH 8 20 TORSDOF 3 ENDMDL MODEL 373 REMARK Name = DCSD000397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.036 -2.225 -0.088 0.00 0.00 +0.000 A ATOM 2 O LIG 1 4.037 -3.583 -0.135 0.00 0.00 +0.000 OA ATOM 3 C LIG 1 5.150 -3.948 -0.824 0.00 0.00 +0.000 A ATOM 4 C LIG 1 5.860 -2.837 -1.216 0.00 0.00 +0.000 A ATOM 5 C LIG 1 5.137 -1.719 -0.739 0.00 0.00 +0.000 A ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 2.824 -0.243 0.714 0.00 0.00 +0.000 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.939 -2.444 1.174 0.00 0.00 +0.000 A ATOM 9 C LIG 1 0.860 -1.869 1.846 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.763 -0.481 1.952 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.745 0.331 1.386 0.00 0.00 +0.000 A BRANCH 10 12 ATOM 12 N LIG 1 -0.335 0.103 2.635 0.00 0.00 +1.000 N ATOM 13 O LIG 1 -1.208 -0.645 3.137 0.00 0.00 +0.000 OA ATOM 14 O LIG 1 -0.403 1.354 2.719 0.00 0.00 -1.000 OA ENDBRANCH 10 12 ENDBRANCH 1 7 BRANCH 3 15 ATOM 15 C LIG 1 5.389 -5.338 -1.017 0.00 0.00 +0.000 C ATOM 16 N LIG 1 6.431 -5.822 -1.667 0.00 0.00 +0.000 NA BRANCH 16 17 ATOM 17 N LIG 1 6.489 -7.167 -1.749 0.00 0.00 +0.000 N ATOM 18 C LIG 1 5.433 -8.061 -1.138 0.00 0.00 +0.000 C ATOM 19 C LIG 1 5.957 -9.437 -1.504 0.00 0.00 +0.000 C ATOM 20 O LIG 1 5.489 -10.531 -1.258 0.00 0.00 +0.000 OA ATOM 21 N LIG 1 7.167 -9.245 -2.233 0.00 0.00 +0.000 N ATOM 22 H LIG 1 7.772 -9.956 -2.625 0.00 0.00 +0.000 HD ATOM 23 C LIG 1 7.418 -7.957 -2.341 0.00 0.00 +0.000 C ATOM 24 O LIG 1 8.541 -7.459 -3.006 0.00 0.00 -1.000 OA ENDBRANCH 16 17 ENDBRANCH 3 15 TORSDOF 4 ENDMDL MODEL 374 REMARK Name = DCSD000398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.400 -1.697 1.695 0.00 0.00 +0.259 C ATOM 2 O LIG 1 2.083 -1.812 0.685 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 1.220 -2.627 2.692 0.00 0.00 -0.156 N ATOM 4 BR LIG 1 2.009 -4.315 2.696 0.00 0.00 +0.048 Br ATOM 5 C LIG 1 0.385 -2.164 3.689 0.00 0.00 +0.332 C ATOM 6 O LIG 1 0.040 -2.760 4.701 0.00 0.00 -0.250 OA ATOM 7 N LIG 1 0.011 -0.869 3.310 0.00 0.00 -0.204 N ATOM 8 BR LIG 1 -1.126 0.208 4.332 0.00 0.00 +0.041 Br ATOM 9 C LIG 1 0.590 -0.442 2.049 0.00 0.00 +0.142 C ATOM 10 C LIG 1 1.537 0.745 2.209 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -0.465 -0.199 0.972 0.00 0.00 +0.030 C ENDROOT TORSDOF 0 ENDMDL MODEL 375 REMARK Name = DCSD000399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.412 3.292 0.509 0.00 0.00 +0.000 C ATOM 2 O LIG 1 3.355 4.013 1.503 0.00 0.00 +0.000 OA ATOM 3 N LIG 1 3.938 3.669 -0.716 0.00 0.00 +0.000 N ATOM 4 H LIG 1 3.969 2.995 -1.475 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 4.489 4.981 -0.965 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 3.435 5.954 -1.468 0.00 0.00 -0.500 C BRANCH 6 7 ATOM 7 C LIG 1 2.743 5.596 -2.789 0.00 0.00 +0.000 C ATOM 8 O LIG 1 3.058 4.492 -3.311 0.00 0.00 -0.500 OA ATOM 9 O LIG 1 1.932 6.475 -3.201 0.00 0.00 -0.500 OA ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 1 10 ATOM 10 C LIG 1 2.921 1.846 0.521 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 1.402 1.684 0.216 0.00 0.00 +0.000 C ATOM 12 C LIG 1 1.077 2.125 -1.225 0.00 0.00 -0.500 C ATOM 13 C LIG 1 1.031 0.187 0.338 0.00 0.00 +0.000 C BRANCH 11 14 ATOM 14 C LIG 1 0.541 2.494 1.218 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 O LIG 1 -0.846 2.345 0.938 0.00 0.00 +0.000 OA ATOM 16 H LIG 1 -1.321 2.874 1.597 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 O LIG 1 3.210 1.332 1.819 0.00 0.00 +0.000 OA ATOM 18 H LIG 1 2.728 1.889 2.450 0.00 0.00 +0.000 HD ENDBRANCH 10 17 ENDBRANCH 1 10 TORSDOF 8 ENDMDL MODEL 376 REMARK Name = DCSD000400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.494 -1.698 1.633 0.00 0.00 +0.264 C ATOM 2 O LIG 1 2.147 -1.797 0.602 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 1.361 -2.631 2.632 0.00 0.00 -0.131 N ATOM 4 CL LIG 1 2.116 -4.157 2.607 0.00 0.00 +0.013 Cl ATOM 5 C LIG 1 0.548 -2.196 3.658 0.00 0.00 +0.340 C ATOM 6 O LIG 1 0.247 -2.805 4.677 0.00 0.00 -0.249 OA ATOM 7 N LIG 1 0.137 -0.910 3.293 0.00 0.00 -0.180 N ATOM 8 CL LIG 1 -0.897 0.047 4.261 0.00 0.00 +0.006 Cl ATOM 9 C LIG 1 0.668 -0.461 2.019 0.00 0.00 +0.147 C ATOM 10 C LIG 1 1.589 0.747 2.167 0.00 0.00 +0.031 C ATOM 11 C LIG 1 -0.428 -0.230 0.982 0.00 0.00 +0.031 C ENDROOT TORSDOF 0 ENDMDL MODEL 377 REMARK Name = DCSD000401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.794 -3.142 -2.763 0.00 0.00 +0.103 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 5.078 -5.922 -2.842 0.00 0.00 +0.000 A ATOM 3 C LIG 1 3.975 -6.169 -2.025 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.910 -5.268 -2.000 0.00 0.00 -0.003 A ATOM 5 C LIG 1 2.949 -4.120 -2.791 0.00 0.00 -0.004 A ATOM 6 C LIG 1 4.053 -3.873 -3.608 0.00 0.00 -0.003 A ATOM 7 C LIG 1 5.117 -4.774 -3.634 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 2.011 -2.130 -1.731 0.00 0.00 -0.264 NA ATOM 9 C LIG 1 2.649 -2.721 -0.548 0.00 0.00 +0.090 C ATOM 10 C LIG 1 2.877 -1.661 0.535 0.00 0.00 +0.090 C ATOM 11 N LIG 1 1.613 -1.012 0.905 0.00 0.00 -0.268 NA ATOM 12 C LIG 1 0.973 -0.423 -0.278 0.00 0.00 +0.090 C ATOM 13 C LIG 1 0.747 -1.482 -1.361 0.00 0.00 +0.090 C BRANCH 11 14 ATOM 14 C LIG 1 1.832 0.001 1.936 0.00 0.00 +0.105 C BRANCH 14 15 ATOM 15 C LIG 1 0.549 0.217 2.717 0.00 0.00 +0.160 C BRANCH 15 16 ATOM 16 O LIG 1 0.776 1.177 3.742 0.00 0.00 -0.349 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.400 1.415 4.503 0.00 0.00 +0.178 C BRANCH 17 18 ATOM 18 C LIG 1 -0.089 2.425 5.591 0.00 0.00 +0.214 C BRANCH 18 19 ATOM 19 O LIG 1 0.919 1.896 6.442 0.00 0.00 -0.218 OA ATOM 20 H LIG 1 1.091 2.567 7.122 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 1 8 BRANCH 1 21 ATOM 21 C LIG 1 1.516 -2.491 -4.102 0.00 0.00 -0.004 A ATOM 22 C LIG 1 2.073 -1.248 -4.401 0.00 0.00 -0.003 A ATOM 23 C LIG 1 1.818 -0.648 -5.634 0.00 0.00 -0.000 A ATOM 24 C LIG 1 1.004 -1.291 -6.568 0.00 0.00 +0.000 A ATOM 25 C LIG 1 0.447 -2.534 -6.268 0.00 0.00 -0.000 A ATOM 26 C LIG 1 0.703 -3.134 -5.035 0.00 0.00 -0.003 A ENDBRANCH 1 21 TORSDOF 9 ENDMDL MODEL 378 REMARK Name = DCSD000402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.101 -2.493 -0.815 0.00 0.00 +0.173 C ATOM 2 C LIG 1 2.699 -1.328 -1.542 0.00 0.00 +0.065 C ATOM 3 C LIG 1 2.200 -0.031 -1.169 0.00 0.00 -0.046 C ATOM 4 C LIG 1 2.041 0.226 0.433 0.00 0.00 +0.011 C ATOM 5 C LIG 1 0.543 0.599 0.837 0.00 0.00 +0.013 C ATOM 6 C LIG 1 -0.210 1.668 -0.164 0.00 0.00 +0.011 C ATOM 7 C LIG 1 -1.783 1.696 -0.152 0.00 0.00 +0.016 C ATOM 8 C LIG 1 -2.593 0.266 -0.056 0.00 0.00 +0.048 C ATOM 9 C LIG 1 -3.663 0.531 1.029 0.00 0.00 +0.149 C ATOM 10 O LIG 1 -4.597 -0.173 1.368 0.00 0.00 -0.296 OA ATOM 11 C LIG 1 -3.355 1.786 1.655 0.00 0.00 +0.064 C ATOM 12 C LIG 1 -1.635 -0.710 0.451 0.00 0.00 +0.006 C ATOM 13 C LIG 1 -3.235 -0.116 -1.407 0.00 0.00 +0.007 C ATOM 14 C LIG 1 -2.311 2.384 1.037 0.00 0.00 +0.004 C ATOM 15 C LIG 1 0.281 1.336 -1.515 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -0.345 -0.571 0.837 0.00 0.00 -0.004 C ATOM 17 C LIG 1 2.494 -1.055 1.067 0.00 0.00 +0.007 C ATOM 18 C LIG 1 3.002 1.400 0.808 0.00 0.00 +0.004 C ATOM 19 C LIG 1 1.336 0.582 -1.916 0.00 0.00 -0.035 C ATOM 20 C LIG 1 2.959 -2.256 0.584 0.00 0.00 +0.044 C ENDROOT BRANCH 1 21 ATOM 21 O LIG 1 3.072 -3.742 -1.370 0.00 0.00 -0.452 OA BRANCH 21 23 ATOM 22 C LIG 1 4.040 -5.958 -1.517 0.00 0.00 +0.121 C ATOM 23 C LIG 1 4.047 -4.565 -0.903 0.00 0.00 +0.317 C ATOM 24 O LIG 1 4.934 -4.394 -0.087 0.00 0.00 -0.250 OA ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 2 ENDMDL MODEL 379 REMARK Name = DCSD000403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.719 1.565 0.856 0.00 0.00 +0.177 C ATOM 2 O LIG 1 0.964 1.485 -0.540 0.00 0.00 -0.328 OA ATOM 3 C LIG 1 1.041 0.151 -1.052 0.00 0.00 +0.248 C ATOM 4 O LIG 1 1.013 0.194 -2.491 0.00 0.00 -0.310 OA ATOM 5 C LIG 1 -0.377 0.141 -2.845 0.00 0.00 +0.190 C ATOM 6 O LIG 1 -1.156 -0.168 -1.681 0.00 0.00 -0.329 OA ATOM 7 C LIG 1 -0.819 1.495 -3.384 0.00 0.00 +0.061 C ATOM 8 C LIG 1 -0.570 -0.955 -3.888 0.00 0.00 +0.061 C ATOM 9 C LIG 1 -0.205 -0.663 -0.726 0.00 0.00 +0.201 C ATOM 10 C LIG 1 -0.760 -0.483 0.672 0.00 0.00 +0.179 C ATOM 11 O LIG 1 -0.057 -1.278 1.630 0.00 0.00 -0.332 OA ATOM 12 C LIG 1 -0.314 -0.625 2.884 0.00 0.00 +0.188 C ATOM 13 O LIG 1 -0.681 0.745 2.643 0.00 0.00 -0.332 OA ATOM 14 C LIG 1 0.944 -0.682 3.741 0.00 0.00 +0.061 C ATOM 15 C LIG 1 -1.476 -1.319 3.592 0.00 0.00 +0.061 C ATOM 16 C LIG 1 -0.610 0.918 1.224 0.00 0.00 +0.177 C ENDROOT BRANCH 3 17 ATOM 17 C LIG 1 2.344 -0.521 -0.634 0.00 0.00 +0.240 C BRANCH 17 18 ATOM 18 O LIG 1 3.424 0.322 -0.998 0.00 0.00 -0.215 OA ATOM 19 H LIG 1 4.241 -0.127 -0.721 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 2 ENDMDL MODEL 380 REMARK Name = DCSD000405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.304 -1.685 0.225 0.00 0.00 +0.322 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.269 -2.462 1.140 0.00 0.00 +0.409 C ATOM 3 O LIG 1 -2.214 -3.720 1.024 0.00 0.00 -0.241 OA ATOM 4 O LIG 1 -3.019 -1.764 1.877 0.00 0.00 -0.241 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 -0.210 -2.545 -0.100 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 0.286 -2.420 -1.359 0.00 0.00 +0.342 C ATOM 7 O LIG 1 -0.114 -1.651 -2.219 0.00 0.00 -0.245 OA BRANCH 6 11 ATOM 8 C LIG 1 3.527 -5.139 -1.968 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.871 -5.101 -0.738 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.813 -4.213 -0.539 0.00 0.00 +0.006 A ATOM 11 C LIG 1 1.412 -3.364 -1.571 0.00 0.00 +0.076 A ATOM 12 C LIG 1 2.068 -3.402 -2.801 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.126 -4.290 -3.000 0.00 0.00 +0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 14 ATOM 14 C LIG 1 -0.740 -0.359 0.727 0.00 0.00 +0.322 C BRANCH 14 15 ATOM 15 C LIG 1 0.084 -0.361 2.028 0.00 0.00 +0.409 C ATOM 16 O LIG 1 -0.007 0.696 2.717 0.00 0.00 -0.241 OA ATOM 17 O LIG 1 0.772 -1.396 2.249 0.00 0.00 -0.241 OA ENDBRANCH 14 15 BRANCH 14 18 ATOM 18 O LIG 1 -1.823 0.559 0.887 0.00 0.00 -0.433 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.168 1.264 -0.222 0.00 0.00 +0.342 C ATOM 20 O LIG 1 -1.642 1.184 -1.321 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 C LIG 1 -3.299 2.179 0.075 0.00 0.00 +0.076 A ATOM 22 C LIG 1 -3.849 2.215 1.356 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -4.912 3.074 1.635 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.426 3.897 0.632 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.876 3.860 -0.649 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.813 3.001 -0.928 0.00 0.00 +0.006 A ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 381 REMARK Name = DCSD000407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.086 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.067 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.740 -1.091 4.087 0.00 0.00 -0.211 N ATOM 8 H LIG 1 2.203 -1.891 4.505 0.00 0.00 +0.020 HD BRANCH 7 9 ATOM 9 C LIG 1 1.165 -0.211 5.023 0.00 0.00 +0.091 A ATOM 10 C LIG 1 0.177 -0.668 5.894 0.00 0.00 +0.074 A ATOM 11 CL LIG 1 -0.376 -2.305 5.862 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -0.392 0.204 6.823 0.00 0.00 +0.013 A ATOM 13 C LIG 1 0.027 1.533 6.879 0.00 0.00 +0.002 A ATOM 14 C LIG 1 1.015 1.990 6.007 0.00 0.00 +0.013 A ATOM 15 C LIG 1 1.584 1.118 5.079 0.00 0.00 +0.074 A ATOM 16 CL LIG 1 2.806 1.731 4.021 0.00 0.00 -0.081 Cl ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 3 17 ATOM 17 C LIG 1 4.001 -2.296 2.748 0.00 0.00 +0.012 C BRANCH 17 18 ATOM 18 C LIG 1 3.691 -3.775 2.963 0.00 0.00 +0.369 C ATOM 19 O LIG 1 3.584 -4.132 4.171 0.00 0.00 -0.245 OA ATOM 20 O LIG 1 3.570 -4.458 1.907 0.00 0.00 -0.245 OA ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 4 ENDMDL MODEL 382 REMARK Name = DCSD000408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.162 -0.146 0.272 0.00 0.00 +0.550 C ATOM 2 N LIG 1 0.892 -1.082 0.997 0.00 0.00 +0.137 N ATOM 3 H LIG 1 1.232 -1.937 0.562 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 1.107 -0.936 1.980 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 N LIG 1 -0.282 1.009 0.910 0.00 0.00 +0.137 N ATOM 6 H LIG 1 -0.088 1.188 1.892 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 -0.819 1.711 0.407 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 -0.107 -0.390 -1.074 0.00 0.00 +0.022 N ATOM 9 H LIG 1 -0.640 0.286 -1.618 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 0.352 -1.595 -1.752 0.00 0.00 +0.296 C ATOM 11 N LIG 1 0.718 -2.554 -2.294 0.00 0.00 -0.150 NA ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 3 ENDMDL MODEL 383 REMARK Name = DCSD000409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.374 -3.462 -2.415 0.00 0.00 +0.090 C ATOM 2 C LIG 1 4.663 -2.869 -1.842 0.00 0.00 +0.011 C ATOM 3 C LIG 1 5.923 -3.521 -2.414 0.00 0.00 +0.001 C ATOM 4 C LIG 1 5.918 -3.515 -3.939 0.00 0.00 +0.000 C ATOM 5 C LIG 1 4.662 -4.176 -4.496 0.00 0.00 +0.001 C ATOM 6 C LIG 1 3.390 -3.530 -3.945 0.00 0.00 +0.011 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.148 -2.702 -1.912 0.00 0.00 +0.010 C ATOM 8 C LIG 1 0.857 -3.373 -2.399 0.00 0.00 +0.001 C ATOM 9 C LIG 1 -0.383 -2.601 -1.953 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -0.322 -1.140 -2.388 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.960 -0.465 -1.910 0.00 0.00 +0.000 C ATOM 12 C LIG 1 2.201 -1.234 -2.356 0.00 0.00 +0.001 C ENDBRANCH 1 7 BRANCH 1 13 ATOM 13 C LIG 1 3.156 -4.862 -1.844 0.00 0.00 +0.316 C ATOM 14 O LIG 1 3.019 -5.868 -2.527 0.00 0.00 -0.250 OA BRANCH 13 15 ATOM 15 O LIG 1 3.141 -4.801 -0.482 0.00 0.00 -0.447 OA BRANCH 15 16 ATOM 16 C LIG 1 2.944 -6.051 0.188 0.00 0.00 +0.226 C BRANCH 16 17 ATOM 17 C LIG 1 2.951 -5.825 1.688 0.00 0.00 +0.120 C BRANCH 17 18 ATOM 18 N LIG 1 2.710 -7.109 2.385 0.00 0.00 -0.270 NA BRANCH 18 19 ATOM 19 C LIG 1 3.938 -7.891 2.415 0.00 0.00 +0.072 C ATOM 20 C LIG 1 3.720 -9.210 3.076 0.00 0.00 +0.019 C ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 2.215 -6.855 3.730 0.00 0.00 +0.072 C ATOM 22 C LIG 1 3.214 -6.099 4.537 0.00 0.00 +0.019 C ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 8 ENDMDL MODEL 384 REMARK Name = DCSD000410 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.570 -0.369 1.914 0.00 0.00 +0.292 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -4.853 -2.461 1.515 0.00 0.00 +0.243 C ATOM 3 O LIG 1 -5.881 -1.938 1.102 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -3.705 -1.802 1.923 0.00 0.00 -0.185 N ATOM 5 H LIG 1 -2.917 -2.360 2.247 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -4.770 -3.949 1.607 0.00 0.00 +0.097 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C LIG 1 -4.112 0.253 3.192 0.00 0.00 +0.348 C ATOM 8 O LIG 1 -4.186 1.465 3.364 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 -4.541 -0.690 4.079 0.00 0.00 -0.447 OA BRANCH 9 10 ATOM 10 C LIG 1 -5.115 -0.189 5.291 0.00 0.00 +0.209 C ATOM 11 C LIG 1 -5.535 -1.358 6.157 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 -2.145 0.052 1.591 0.00 0.00 +0.348 C ATOM 13 O LIG 1 -1.815 1.223 1.436 0.00 0.00 -0.248 OA BRANCH 12 14 ATOM 14 O LIG 1 -1.313 -1.019 1.448 0.00 0.00 -0.447 OA BRANCH 14 15 ATOM 15 C LIG 1 0.039 -0.715 1.090 0.00 0.00 +0.209 C ATOM 16 C LIG 1 0.820 -2.006 0.973 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 7 ENDMDL MODEL 385 REMARK Name = DCSD000411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.570 -0.369 1.914 0.00 0.00 +0.288 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -3.705 -1.802 1.923 0.00 0.00 -0.109 NA ATOM 3 H LIG 1 -4.491 -2.217 2.397 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -3.141 -2.351 1.296 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -2.145 0.052 1.591 0.00 0.00 +0.346 C ATOM 6 O LIG 1 -1.489 0.794 2.313 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -1.720 -0.450 0.396 0.00 0.00 -0.447 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.405 -0.059 -0.011 0.00 0.00 +0.209 C ATOM 9 C LIG 1 -0.092 -0.698 -1.348 0.00 0.00 +0.051 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 -4.112 0.253 3.192 0.00 0.00 +0.346 C ATOM 11 O LIG 1 -4.514 -0.414 4.139 0.00 0.00 -0.248 OA BRANCH 10 12 ATOM 12 O LIG 1 -4.050 1.614 3.166 0.00 0.00 -0.447 OA BRANCH 12 13 ATOM 13 C LIG 1 -4.494 2.281 4.353 0.00 0.00 +0.209 C ATOM 14 C LIG 1 -4.359 3.776 4.158 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 386 REMARK Name = DCSD000412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.402 0.686 -2.342 0.00 0.00 -0.026 C ATOM 2 C LIG 1 -2.531 1.396 -2.591 0.00 0.00 -0.026 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -0.819 -1.144 -3.929 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -1.292 -0.753 -2.676 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -1.663 -1.717 -1.739 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -1.561 -3.072 -2.054 0.00 0.00 +0.042 A ATOM 7 C LIG 1 -1.087 -3.463 -3.307 0.00 0.00 +0.196 A ATOM 8 C LIG 1 -0.716 -2.499 -4.244 0.00 0.00 +0.042 A BRANCH 7 9 ATOM 9 O LIG 1 -0.987 -4.785 -3.614 0.00 0.00 -0.287 OA ATOM 10 H LIG 1 -1.280 -5.328 -2.865 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 2 11 ATOM 11 C LIG 1 -2.640 2.836 -2.256 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -3.114 3.226 -1.004 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -3.217 4.581 -0.689 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -2.846 5.545 -1.626 0.00 0.00 +0.196 A ATOM 15 C LIG 1 -2.372 5.155 -2.879 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -2.269 3.800 -3.194 0.00 0.00 +0.003 A BRANCH 14 17 ATOM 17 O LIG 1 -2.946 6.868 -1.319 0.00 0.00 -0.287 OA ATOM 18 H LIG 1 -3.289 6.978 -0.418 0.00 0.00 +0.000 HD ENDBRANCH 14 17 ENDBRANCH 2 11 BRANCH 1 19 ATOM 19 C LIG 1 -0.134 1.279 -1.757 0.00 0.00 +0.026 C ATOM 20 C LIG 1 -0.117 1.220 -0.235 0.00 0.00 +0.005 C ENDBRANCH 1 19 BRANCH 2 21 ATOM 21 C LIG 1 -3.761 0.829 -3.273 0.00 0.00 +0.026 C ATOM 22 C LIG 1 -4.748 0.230 -2.279 0.00 0.00 +0.005 C ENDBRANCH 2 21 TORSDOF 6 ENDMDL MODEL 387 REMARK Name = DCSD000413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.096 2.694 1.731 0.00 0.00 +0.164 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -9.752 3.721 3.804 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -8.517 4.009 4.384 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -7.338 3.677 3.716 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -7.395 3.059 2.467 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -8.630 2.771 1.887 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -9.809 3.103 2.555 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -6.035 3.417 0.377 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -5.956 2.679 -0.804 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -5.901 3.336 -2.034 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -5.924 4.730 -2.082 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -6.002 5.467 -0.900 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -6.058 4.811 0.329 0.00 0.00 -0.002 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 O LIG 1 -6.127 1.268 1.530 0.00 0.00 -0.217 OA ATOM 15 H LIG 1 -6.175 0.881 2.413 0.00 0.00 +0.000 HD ENDBRANCH 1 14 BRANCH 1 16 ATOM 16 C LIG 1 -4.798 2.961 2.554 0.00 0.00 +0.040 C BRANCH 16 17 ATOM 17 C LIG 1 -3.495 2.590 1.823 0.00 0.00 +0.021 C BRANCH 17 18 ATOM 18 C LIG 1 -2.275 2.896 2.692 0.00 0.00 +0.072 C BRANCH 18 19 ATOM 19 N LIG 1 -1.044 2.557 1.978 0.00 0.00 -0.273 NA ATOM 20 C LIG 1 0.083 3.349 2.492 0.00 0.00 +0.072 C ATOM 21 C LIG 1 1.369 3.042 1.722 0.00 0.00 +0.017 C ATOM 22 C LIG 1 1.691 1.552 1.751 0.00 0.00 +0.003 C ATOM 23 C LIG 1 0.487 0.737 1.294 0.00 0.00 +0.017 C ATOM 24 C LIG 1 -0.771 1.117 2.078 0.00 0.00 +0.072 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 388 REMARK Name = DCSD000414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.647 -2.995 4.670 0.00 0.00 -0.304 N ATOM 2 C LIG 1 0.292 -2.942 5.913 0.00 0.00 +0.090 C ATOM 3 C LIG 1 0.323 -1.674 6.702 0.00 0.00 +0.136 C ATOM 4 C LIG 1 1.096 -0.538 6.108 0.00 0.00 +0.205 C ATOM 5 O LIG 1 1.463 0.434 6.758 0.00 0.00 -0.286 OA ATOM 6 C LIG 1 1.348 -0.624 4.663 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.815 0.513 3.989 0.00 0.00 +0.036 A ATOM 8 C LIG 1 2.014 0.473 2.612 0.00 0.00 +0.153 A ATOM 9 F LIG 1 2.456 1.566 1.974 0.00 0.00 -0.203 F ATOM 10 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.077 A ATOM 11 C LIG 1 1.279 -1.830 2.584 0.00 0.00 +0.034 A ATOM 12 C LIG 1 1.101 -1.822 3.980 0.00 0.00 +0.068 A ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 1.762 -4.886 3.585 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.595 -4.294 4.070 0.00 0.00 +0.064 A ATOM 15 C LIG 1 -0.622 -4.968 3.971 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -0.672 -6.234 3.387 0.00 0.00 +0.031 A ATOM 17 C LIG 1 0.494 -6.825 2.902 0.00 0.00 +0.140 A ATOM 18 F LIG 1 0.446 -8.041 2.341 0.00 0.00 -0.204 F ATOM 19 C LIG 1 1.711 -6.151 3.001 0.00 0.00 +0.031 A ENDBRANCH 1 14 BRANCH 10 20 ATOM 20 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.303 N ATOM 21 C LIG 1 3.265 -0.473 -0.005 0.00 0.00 +0.108 C ATOM 22 C LIG 1 3.191 -0.046 -1.473 0.00 0.00 +0.094 C ATOM 23 N LIG 1 2.446 -1.029 -2.270 0.00 0.00 -0.269 NA ATOM 24 C LIG 1 2.429 -0.639 -3.679 0.00 0.00 +0.090 C ATOM 25 C LIG 1 1.077 -1.155 -1.754 0.00 0.00 +0.094 C ATOM 26 C LIG 1 1.079 -1.617 -0.294 0.00 0.00 +0.108 C ENDBRANCH 10 20 BRANCH 3 27 ATOM 27 C LIG 1 0.886 -1.991 8.077 0.00 0.00 +0.392 C ATOM 28 O LIG 1 0.078 -1.819 9.032 0.00 0.00 -0.240 OA ATOM 29 O LIG 1 2.085 -2.386 8.090 0.00 0.00 -0.240 OA ENDBRANCH 3 27 TORSDOF 3 ENDMDL MODEL 389 REMARK Name = DCSD000415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.647 -2.995 4.670 0.00 0.00 -0.304 N ATOM 2 C LIG 1 0.292 -2.942 5.913 0.00 0.00 +0.090 C ATOM 3 C LIG 1 0.323 -1.674 6.702 0.00 0.00 +0.136 C ATOM 4 C LIG 1 1.096 -0.538 6.108 0.00 0.00 +0.205 C ATOM 5 O LIG 1 1.463 0.434 6.758 0.00 0.00 -0.286 OA ATOM 6 C LIG 1 1.348 -0.624 4.663 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.815 0.513 3.989 0.00 0.00 +0.036 A ATOM 8 C LIG 1 2.014 0.473 2.612 0.00 0.00 +0.153 A ATOM 9 F LIG 1 2.456 1.566 1.974 0.00 0.00 -0.203 F ATOM 10 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.077 A ATOM 11 C LIG 1 1.279 -1.830 2.584 0.00 0.00 +0.034 A ATOM 12 C LIG 1 1.101 -1.822 3.980 0.00 0.00 +0.068 A ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 1.762 -4.886 3.585 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.595 -4.294 4.070 0.00 0.00 +0.064 A ATOM 15 C LIG 1 -0.622 -4.968 3.971 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -0.672 -6.234 3.387 0.00 0.00 +0.031 A ATOM 17 C LIG 1 0.494 -6.825 2.902 0.00 0.00 +0.140 A ATOM 18 F LIG 1 0.446 -8.041 2.341 0.00 0.00 -0.204 F ATOM 19 C LIG 1 1.711 -6.151 3.001 0.00 0.00 +0.031 A ENDBRANCH 1 14 BRANCH 10 20 ATOM 20 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.303 N ATOM 21 C LIG 1 3.265 -0.473 -0.005 0.00 0.00 +0.108 C ATOM 22 C LIG 1 3.191 -0.046 -1.473 0.00 0.00 +0.094 C ATOM 23 N LIG 1 2.446 -1.029 -2.270 0.00 0.00 -0.269 NA ATOM 24 C LIG 1 2.429 -0.639 -3.679 0.00 0.00 +0.090 C ATOM 25 C LIG 1 1.077 -1.155 -1.754 0.00 0.00 +0.094 C ATOM 26 C LIG 1 1.079 -1.617 -0.294 0.00 0.00 +0.108 C ENDBRANCH 10 20 BRANCH 3 27 ATOM 27 C LIG 1 0.886 -1.991 8.077 0.00 0.00 +0.392 C ATOM 28 O LIG 1 0.078 -1.819 9.032 0.00 0.00 -0.240 OA ATOM 29 O LIG 1 2.085 -2.386 8.090 0.00 0.00 -0.240 OA ENDBRANCH 3 27 TORSDOF 3 ENDMDL MODEL 390 REMARK Name = DCSD000416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.119 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.202 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.040 -2.225 -0.091 0.00 0.00 +0.028 A ATOM 8 C LIG 1 5.334 -1.753 0.126 0.00 0.00 +0.142 A ATOM 9 F LIG 1 5.561 -0.746 0.982 0.00 0.00 -0.204 F ATOM 10 C LIG 1 6.409 -2.329 -0.551 0.00 0.00 +0.059 A ATOM 11 C LIG 1 6.190 -3.377 -1.445 0.00 0.00 +0.142 A ATOM 12 F LIG 1 7.222 -3.931 -2.094 0.00 0.00 -0.204 F ATOM 13 C LIG 1 4.895 -3.849 -1.662 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.820 -3.273 -0.985 0.00 0.00 +0.004 A ENDBRANCH 2 7 BRANCH 4 15 ATOM 15 C LIG 1 1.770 -1.109 4.149 0.00 0.00 +0.391 C ATOM 16 O LIG 1 0.769 -0.577 4.758 0.00 0.00 -0.240 OA ATOM 17 O LIG 1 2.746 -1.668 4.775 0.00 0.00 -0.240 OA ENDBRANCH 4 15 BRANCH 5 18 ATOM 18 O LIG 1 -0.298 0.081 2.595 0.00 0.00 -0.286 OA ATOM 19 H LIG 1 -0.923 0.446 1.948 0.00 0.00 +0.000 HD ENDBRANCH 5 18 TORSDOF 3 ENDMDL MODEL 391 REMARK Name = DCSD000417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.621 -1.959 -0.641 0.00 0.00 -0.113 A ATOM 2 C LIG 1 1.576 -2.968 -0.516 0.00 0.00 -0.017 A ATOM 3 C LIG 1 2.667 -2.807 0.354 0.00 0.00 +0.039 A ATOM 4 C LIG 1 3.651 -3.775 0.522 0.00 0.00 +0.189 A ATOM 5 N LIG 1 4.703 -3.627 1.356 0.00 0.00 -0.129 NA ATOM 6 N LIG 1 4.824 -2.481 2.077 0.00 0.00 -0.129 NA ATOM 7 C LIG 1 3.890 -1.514 1.944 0.00 0.00 +0.189 A ATOM 8 C LIG 1 2.792 -1.624 1.098 0.00 0.00 +0.039 A ATOM 9 C LIG 1 1.825 -0.614 0.965 0.00 0.00 -0.017 A ATOM 10 C LIG 1 0.745 -0.784 0.098 0.00 0.00 -0.113 A ENDROOT BRANCH 4 11 ATOM 11 N LIG 1 3.574 -4.987 -0.204 0.00 0.00 -0.108 N ATOM 12 H LIG 1 2.658 -5.331 -0.448 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 N LIG 1 4.657 -5.822 -0.329 0.00 0.00 +0.006 NA ATOM 14 H LIG 1 4.488 -6.657 0.229 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 4.705 -6.135 -1.298 0.00 0.00 +0.000 HD ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 7 16 ATOM 16 N LIG 1 4.065 -0.342 2.718 0.00 0.00 -0.108 N ATOM 17 H LIG 1 3.712 0.525 2.345 0.00 0.00 +0.267 HD BRANCH 16 18 ATOM 18 N LIG 1 4.923 -0.308 3.788 0.00 0.00 +0.006 NA ATOM 19 H LIG 1 5.728 0.266 3.540 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 4.457 0.177 4.554 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 7 16 TORSDOF 4 ENDMDL MODEL 392 REMARK Name = DCSD000418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.940 -5.951 1.107 0.00 0.00 +0.247 C ATOM 2 C LIG 1 1.976 -5.632 -0.397 0.00 0.00 +0.227 C ATOM 3 C LIG 1 2.254 -4.152 -0.679 0.00 0.00 +0.216 C ATOM 4 C LIG 1 1.251 -3.266 0.066 0.00 0.00 +0.193 C ATOM 5 C LIG 1 1.235 -3.536 1.577 0.00 0.00 +0.244 C ATOM 6 C LIG 1 0.968 -5.020 1.854 0.00 0.00 +0.236 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 1.063 -5.272 3.255 0.00 0.00 -0.215 OA ATOM 8 H LIG 1 0.439 -4.668 3.686 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 5 9 ATOM 9 N LIG 1 2.489 -3.104 2.211 0.00 0.00 -0.085 N ATOM 10 H LIG 1 3.352 -3.150 1.679 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 2.532 -2.632 3.518 0.00 0.00 +0.535 C ATOM 12 N LIG 1 1.349 -2.567 4.248 0.00 0.00 +0.135 N ATOM 13 H LIG 1 0.463 -2.856 3.842 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 1.340 -2.228 5.207 0.00 0.00 +0.000 HD BRANCH 11 15 ATOM 15 N LIG 1 3.721 -2.225 4.115 0.00 0.00 +0.135 N ATOM 16 H LIG 1 3.752 -1.881 5.071 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 4.601 -2.264 3.606 0.00 0.00 +0.000 HD ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 N LIG 1 1.527 -7.349 1.310 0.00 0.00 -0.085 N ATOM 19 H LIG 1 0.895 -7.777 0.644 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 1.979 -8.102 2.387 0.00 0.00 +0.535 C ATOM 21 N LIG 1 2.848 -7.513 3.300 0.00 0.00 +0.135 N ATOM 22 H LIG 1 3.154 -6.550 3.190 0.00 0.00 +0.000 HD ATOM 23 H LIG 1 3.201 -8.031 4.101 0.00 0.00 +0.000 HD BRANCH 20 24 ATOM 24 N LIG 1 1.588 -9.423 2.578 0.00 0.00 +0.135 N ATOM 25 H LIG 1 1.919 -9.973 3.367 0.00 0.00 +0.000 HD ATOM 26 H LIG 1 0.953 -9.879 1.928 0.00 0.00 +0.000 HD ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 1 18 BRANCH 2 27 ATOM 27 O LIG 1 2.982 -6.434 -1.013 0.00 0.00 -0.216 OA ATOM 28 H LIG 1 3.820 -6.202 -0.585 0.00 0.00 +0.000 HD ENDBRANCH 2 27 BRANCH 3 29 ATOM 29 O LIG 1 2.160 -3.926 -2.087 0.00 0.00 -0.217 OA ATOM 30 H LIG 1 1.258 -4.170 -2.342 0.00 0.00 +0.000 HD ENDBRANCH 3 29 BRANCH 4 31 ATOM 31 O LIG 1 1.530 -1.889 -0.167 0.00 0.00 -0.325 OA BRANCH 31 32 ATOM 32 C LIG 1 0.444 -1.240 -0.818 0.00 0.00 +0.266 C ATOM 33 O LIG 1 -0.755 -1.369 -0.033 0.00 0.00 -0.328 OA ATOM 34 C LIG 1 -1.139 -0.070 0.461 0.00 0.00 +0.151 C ATOM 35 C LIG 1 -1.638 -0.216 1.889 0.00 0.00 +0.035 C ATOM 36 C LIG 1 0.080 0.839 0.271 0.00 0.00 +0.211 C ATOM 37 C LIG 1 0.709 0.253 -0.989 0.00 0.00 +0.206 C BRANCH 36 38 ATOM 38 O LIG 1 0.990 0.655 1.359 0.00 0.00 -0.218 OA ATOM 39 H LIG 1 1.801 1.125 1.116 0.00 0.00 +0.000 HD ENDBRANCH 36 38 BRANCH 37 40 ATOM 40 O LIG 1 0.060 0.721 -2.166 0.00 0.00 -0.324 OA BRANCH 40 41 ATOM 41 C LIG 1 0.924 0.667 -3.293 0.00 0.00 +0.255 C ATOM 42 O LIG 1 1.657 1.891 -3.384 0.00 0.00 -0.327 OA ATOM 43 C LIG 1 2.561 1.925 -4.495 0.00 0.00 +0.183 C ATOM 44 C LIG 1 1.777 1.823 -5.807 0.00 0.00 +0.213 C ATOM 45 C LIG 1 0.938 0.541 -5.813 0.00 0.00 +0.205 C ATOM 46 C LIG 1 0.069 0.452 -4.551 0.00 0.00 +0.162 C BRANCH 46 47 ATOM 47 N LIG 1 -0.995 1.459 -4.612 0.00 0.00 -0.210 NA ATOM 48 H LIG 1 -1.344 1.621 -3.671 0.00 0.00 +0.000 HD ATOM 49 C LIG 1 -2.081 1.005 -5.465 0.00 0.00 +0.108 C ENDBRANCH 46 47 BRANCH 45 50 ATOM 50 O LIG 1 1.794 -0.595 -5.891 0.00 0.00 -0.219 OA ATOM 51 H LIG 1 1.217 -1.374 -5.926 0.00 0.00 +0.000 HD ENDBRANCH 45 50 BRANCH 44 52 ATOM 52 O LIG 1 0.899 2.942 -5.942 0.00 0.00 -0.218 OA ATOM 53 H LIG 1 0.437 2.826 -6.786 0.00 0.00 +0.000 HD ENDBRANCH 44 52 BRANCH 43 54 ATOM 54 C LIG 1 3.369 3.213 -4.384 0.00 0.00 +0.214 C BRANCH 54 55 ATOM 55 O LIG 1 4.378 3.031 -3.407 0.00 0.00 -0.218 OA ATOM 56 H LIG 1 4.878 3.864 -3.355 0.00 0.00 +0.000 HD ENDBRANCH 54 55 ENDBRANCH 43 54 ENDBRANCH 40 41 ENDBRANCH 37 40 BRANCH 36 57 ATOM 57 C LIG 1 -0.281 2.316 0.193 0.00 0.00 +0.217 C BRANCH 57 58 ATOM 58 O LIG 1 0.900 3.058 -0.052 0.00 0.00 -0.217 OA ATOM 59 H LIG 1 0.644 3.995 -0.097 0.00 0.00 +0.000 HD ENDBRANCH 57 58 ENDBRANCH 36 57 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 21 ENDMDL MODEL 393 REMARK Name = DCSD000419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.528 2.423 -1.025 0.00 0.00 +0.027 A ATOM 2 C LIG 1 -5.440 3.026 -1.891 0.00 0.00 +0.060 A ATOM 3 CL LIG 1 -7.127 2.944 -1.557 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 -4.986 3.695 -3.027 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -3.619 3.762 -3.298 0.00 0.00 +0.060 A ATOM 6 CL LIG 1 -3.059 4.587 -4.701 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 -2.707 3.159 -2.433 0.00 0.00 +0.027 A ATOM 8 C LIG 1 -3.161 2.489 -1.296 0.00 0.00 +0.062 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 -2.224 1.870 -0.406 0.00 0.00 -0.208 N ATOM 10 C LIG 1 -0.928 2.326 -0.202 0.00 0.00 +0.236 C ATOM 11 O LIG 1 -0.378 3.341 -0.608 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 -0.220 1.328 0.667 0.00 0.00 +0.096 C ATOM 13 C LIG 1 -1.334 0.502 1.267 0.00 0.00 +0.096 C ATOM 14 C LIG 1 -2.502 0.742 0.355 0.00 0.00 +0.236 C ATOM 15 O LIG 1 -3.486 0.014 0.351 0.00 0.00 -0.274 OA ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 394 REMARK Name = DCSD000420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.145 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.296 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.076 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.347 0.108 2.618 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.290 1.320 2.930 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.350 -0.601 2.869 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.341 C ATOM 11 O LIG 1 5.197 -2.294 0.356 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 3.675 -2.711 -1.319 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 4.699 -3.326 -2.109 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 2 10 BRANCH 4 14 ATOM 14 C LIG 1 1.790 -1.119 4.133 0.00 0.00 +0.347 C ATOM 15 O LIG 1 1.765 -0.117 4.857 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 1.811 -2.404 4.597 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 1.802 -2.576 6.019 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 4 14 TORSDOF 5 ENDMDL MODEL 395 REMARK Name = DCSD000421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.077 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.089 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.077 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.756 -1.100 4.085 0.00 0.00 -0.128 N ATOM 8 H LIG 1 2.527 -1.487 4.591 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.002 -0.644 4.557 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.341 C ATOM 11 O LIG 1 5.197 -2.295 0.356 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 3.674 -2.713 -1.319 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 4.697 -3.329 -2.108 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 2 10 BRANCH 6 14 ATOM 14 C LIG 1 -0.274 0.157 -0.190 0.00 0.00 +0.341 C ATOM 15 O LIG 1 -0.957 1.104 0.219 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 -0.442 -0.436 -1.412 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 -1.478 0.088 -2.248 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 6 14 TORSDOF 5 ENDMDL MODEL 396 REMARK Name = DCSD000422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.082 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.082 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.290 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.082 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.082 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.756 -1.101 4.095 0.00 0.00 +0.081 N ATOM 8 O LIG 1 2.698 -1.641 4.724 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 0.777 -0.580 4.681 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.342 C ATOM 11 O LIG 1 5.197 -2.295 0.356 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 3.675 -2.712 -1.319 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 4.698 -3.328 -2.108 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 2 10 BRANCH 6 14 ATOM 14 C LIG 1 -0.274 0.157 -0.191 0.00 0.00 +0.342 C ATOM 15 O LIG 1 -0.957 1.105 0.219 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 -0.442 -0.436 -1.412 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 -1.478 0.089 -2.248 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 6 14 TORSDOF 5 ENDMDL MODEL 397 REMARK Name = DCSD000423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.377 0.397 -0.567 0.00 0.00 +0.195 A ATOM 2 N LIG 1 0.469 1.463 -0.603 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 -0.634 0.977 -0.096 0.00 0.00 +0.125 A ATOM 4 N LIG 1 -0.445 -0.515 0.307 0.00 0.00 -0.256 N ATOM 5 C LIG 1 -1.384 -1.434 0.886 0.00 0.00 +0.138 C ATOM 6 C LIG 1 -1.908 1.711 0.088 0.00 0.00 +0.072 C ATOM 7 C LIG 1 0.869 -0.734 -0.052 0.00 0.00 +0.378 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 1.677 -1.885 0.041 0.00 0.00 +0.101 N ATOM 9 O LIG 1 1.168 -2.913 0.523 0.00 0.00 +0.043 OA ATOM 10 O LIG 1 2.851 -1.804 -0.366 0.00 0.00 -0.575 OA ENDBRANCH 7 8 TORSDOF 1 ENDMDL MODEL 398 REMARK Name = DCSD000424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.793 -1.174 -0.646 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -5.535 -0.315 -0.620 0.00 0.00 +0.030 C ATOM 3 C LIG 1 -5.031 0.311 -1.806 0.00 0.00 +0.145 C ATOM 4 O LIG 1 -3.911 0.668 -2.457 0.00 0.00 -0.334 OA ATOM 5 C LIG 1 -2.731 0.307 -1.612 0.00 0.00 +0.186 C ATOM 6 O LIG 1 -1.986 1.496 -1.275 0.00 0.00 -0.343 OA ATOM 7 C LIG 1 -0.986 1.665 -2.279 0.00 0.00 +0.134 C ATOM 8 C LIG 1 -0.552 0.241 -2.704 0.00 0.00 +0.039 C ATOM 9 C LIG 1 0.737 -0.121 -1.851 0.00 0.00 -0.005 C ATOM 10 C LIG 1 1.444 1.317 -1.581 0.00 0.00 +0.011 C ATOM 11 C LIG 1 2.159 1.559 -0.203 0.00 0.00 +0.010 C ATOM 12 C LIG 1 1.373 1.047 1.156 0.00 0.00 +0.013 C ATOM 13 C LIG 1 2.302 0.802 2.429 0.00 0.00 +0.011 C ATOM 14 C LIG 1 3.688 0.038 2.044 0.00 0.00 -0.047 C ATOM 15 C LIG 1 3.913 -1.214 2.719 0.00 0.00 +0.054 C ATOM 16 C LIG 1 3.195 -1.989 3.690 0.00 0.00 +0.156 C ATOM 17 O LIG 1 3.232 -3.237 3.664 0.00 0.00 -0.223 OA ATOM 18 C LIG 1 1.985 -1.298 4.009 0.00 0.00 +0.034 C ATOM 19 C LIG 1 4.096 0.211 0.826 0.00 0.00 -0.035 C ATOM 20 C LIG 1 1.647 -0.092 3.439 0.00 0.00 +0.006 C ATOM 21 C LIG 1 2.695 2.171 3.072 0.00 0.00 +0.004 C ATOM 22 C LIG 1 0.679 -0.172 0.721 0.00 0.00 -0.004 C ATOM 23 C LIG 1 3.464 0.875 -0.174 0.00 0.00 +0.021 C ATOM 24 C LIG 1 0.424 -0.649 -0.521 0.00 0.00 -0.001 C ATOM 25 C LIG 1 1.685 -1.062 -2.644 0.00 0.00 -0.001 C ATOM 26 C LIG 1 0.258 2.160 -1.733 0.00 0.00 +0.019 C ATOM 27 C LIG 1 -1.797 -0.546 -2.429 0.00 0.00 +0.050 C ATOM 28 C LIG 1 -2.115 -1.936 -3.029 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -3.148 -0.380 -0.354 0.00 0.00 +0.056 C ATOM 30 C LIG 1 -4.391 -0.682 0.148 0.00 0.00 +0.007 C ENDROOT TORSDOF 0 ENDMDL MODEL 399 REMARK Name = DCSD000425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.067 -1.545 0.290 0.00 0.00 +0.322 C ATOM 2 O LIG 1 -0.526 -1.844 1.607 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -1.893 -1.478 1.807 0.00 0.00 +0.181 C ATOM 4 C LIG 1 -2.799 -2.278 0.866 0.00 0.00 +0.214 C ATOM 5 C LIG 1 -2.368 -2.089 -0.590 0.00 0.00 +0.221 C ATOM 6 C LIG 1 -0.867 -2.321 -0.755 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -4.151 -1.842 0.987 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 -4.163 -0.907 0.730 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 -3.080 -3.028 -1.398 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 -2.842 -3.907 -1.069 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 -0.488 -1.891 -2.062 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.465 -2.050 -2.137 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -0.235 -0.153 0.024 0.00 0.00 -0.450 OA BRANCH 13 22 ATOM 14 C LIG 1 3.740 2.426 3.703 0.00 0.00 +0.148 A ATOM 15 O LIG 1 2.689 1.599 3.336 0.00 0.00 -0.453 OA ATOM 16 C LIG 1 2.308 1.571 2.019 0.00 0.00 +0.154 A ATOM 17 C LIG 1 2.936 2.331 1.034 0.00 0.00 +0.113 A ATOM 18 C LIG 1 4.058 3.202 1.417 0.00 0.00 +0.205 A ATOM 19 O LIG 1 4.657 3.893 0.604 0.00 0.00 -0.286 OA ATOM 20 C LIG 1 2.506 2.262 -0.293 0.00 0.00 +0.205 A ATOM 21 C LIG 1 1.439 1.426 -0.628 0.00 0.00 +0.079 A ATOM 22 C LIG 1 0.809 0.665 0.358 0.00 0.00 +0.148 A ATOM 23 C LIG 1 1.243 0.736 1.682 0.00 0.00 +0.075 A ATOM 24 C LIG 1 4.427 3.199 2.846 0.00 0.00 +0.080 A BRANCH 14 26 ATOM 25 C LIG 1 4.009 3.538 5.911 0.00 0.00 +0.006 A ATOM 26 C LIG 1 4.070 2.376 5.141 0.00 0.00 +0.038 A ATOM 27 C LIG 1 4.439 1.167 5.731 0.00 0.00 +0.048 A ATOM 28 C LIG 1 4.748 1.120 7.090 0.00 0.00 +0.229 A ATOM 29 C LIG 1 4.687 2.281 7.860 0.00 0.00 +0.177 A ATOM 30 C LIG 1 4.317 3.490 7.270 0.00 0.00 +0.040 A BRANCH 28 31 ATOM 31 O LIG 1 5.109 -0.066 7.655 0.00 0.00 -0.283 OA ATOM 32 H LIG 1 5.103 -0.770 6.988 0.00 0.00 +0.000 HD ENDBRANCH 28 31 BRANCH 29 33 ATOM 33 O LIG 1 4.986 2.249 9.188 0.00 0.00 -0.468 OA ATOM 34 C LIG 1 3.911 1.991 10.089 0.00 0.00 +0.253 C ENDBRANCH 29 33 ENDBRANCH 14 26 BRANCH 20 35 ATOM 35 O LIG 1 3.086 2.985 -1.292 0.00 0.00 -0.286 OA ATOM 36 H LIG 1 3.811 3.524 -0.938 0.00 0.00 +0.000 HD ENDBRANCH 20 35 ENDBRANCH 13 22 ENDBRANCH 1 13 BRANCH 3 37 ATOM 37 C LIG 1 -2.215 -1.735 3.264 0.00 0.00 +0.177 C BRANCH 37 38 ATOM 38 O LIG 1 -1.333 -0.973 4.073 0.00 0.00 -0.326 OA BRANCH 38 39 ATOM 39 C LIG 1 -1.594 -1.178 5.461 0.00 0.00 +0.270 C ATOM 40 O LIG 1 -1.014 -2.412 5.884 0.00 0.00 -0.328 OA ATOM 41 C LIG 1 0.394 -2.466 5.646 0.00 0.00 +0.151 C ATOM 42 C LIG 1 0.860 -3.867 6.028 0.00 0.00 +0.035 C ATOM 43 C LIG 1 1.110 -1.378 6.454 0.00 0.00 +0.212 C ATOM 44 C LIG 1 0.533 0.002 6.134 0.00 0.00 +0.220 C ATOM 45 C LIG 1 -0.992 -0.002 6.229 0.00 0.00 +0.241 C BRANCH 43 46 ATOM 46 O LIG 1 2.500 -1.360 6.140 0.00 0.00 -0.218 OA ATOM 47 H LIG 1 2.567 -1.157 5.194 0.00 0.00 +0.000 HD ENDBRANCH 43 46 BRANCH 44 48 ATOM 48 O LIG 1 1.060 0.942 7.072 0.00 0.00 -0.217 OA ATOM 49 H LIG 1 0.676 1.801 6.842 0.00 0.00 +0.000 HD ENDBRANCH 44 48 BRANCH 45 50 ATOM 50 O LIG 1 -1.355 -0.096 7.606 0.00 0.00 -0.215 OA ATOM 51 H LIG 1 -2.324 -0.096 7.635 0.00 0.00 +0.000 HD ENDBRANCH 45 50 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 3 37 TORSDOF 15 ENDMDL MODEL 400 REMARK Name = DCSD000426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.871 -0.119 -5.840 0.00 0.00 +0.001 A ATOM 2 C LIG 1 4.870 0.451 -5.042 0.00 0.00 +0.016 A ATOM 3 C LIG 1 3.830 -0.320 -4.483 0.00 0.00 +0.069 A ATOM 4 N LIG 1 2.814 0.243 -3.673 0.00 0.00 -0.279 N ATOM 5 C LIG 1 1.994 -0.461 -2.759 0.00 0.00 +0.069 A ATOM 6 C LIG 1 1.828 -1.850 -2.833 0.00 0.00 +0.124 A ATOM 7 S LIG 1 2.660 -2.755 -4.082 0.00 0.00 +0.030 S ATOM 8 O LIG 1 1.694 -3.009 -5.131 0.00 0.00 -0.164 OA ATOM 9 O LIG 1 3.374 -3.824 -3.409 0.00 0.00 -0.164 OA ATOM 10 C LIG 1 1.026 -2.574 -1.944 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.360 -1.906 -0.926 0.00 0.00 +0.001 A ATOM 12 C LIG 1 0.507 -0.530 -0.801 0.00 0.00 +0.001 A ATOM 13 C LIG 1 1.314 0.178 -1.702 0.00 0.00 +0.016 A ATOM 14 C LIG 1 3.878 -1.693 -4.759 0.00 0.00 +0.124 A ATOM 15 C LIG 1 4.870 -2.280 -5.553 0.00 0.00 +0.020 A ATOM 16 C LIG 1 5.868 -1.484 -6.099 0.00 0.00 +0.001 A ENDROOT BRANCH 4 17 ATOM 17 C LIG 1 2.622 1.698 -3.759 0.00 0.00 +0.152 C BRANCH 17 18 ATOM 18 C LIG 1 2.211 2.139 -5.162 0.00 0.00 +0.108 C ATOM 19 C LIG 1 1.971 3.638 -5.291 0.00 0.00 +0.065 C BRANCH 18 20 ATOM 20 N LIG 1 0.967 1.424 -5.561 0.00 0.00 +0.384 N ATOM 21 H LIG 1 1.012 0.474 -5.160 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 0.858 1.248 -7.054 0.00 0.00 +0.202 C ATOM 23 C LIG 1 -0.272 2.065 -4.991 0.00 0.00 +0.202 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 3 ENDMDL MODEL 401 REMARK Name = DCSD000427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.304 -1.685 0.225 0.00 0.00 +0.322 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.269 -2.462 1.140 0.00 0.00 +0.409 C ATOM 3 O LIG 1 -2.214 -3.720 1.024 0.00 0.00 -0.241 OA ATOM 4 O LIG 1 -3.019 -1.764 1.877 0.00 0.00 -0.241 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 -0.210 -2.545 -0.100 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 0.286 -2.420 -1.359 0.00 0.00 +0.342 C ATOM 7 O LIG 1 -0.114 -1.651 -2.219 0.00 0.00 -0.245 OA BRANCH 6 9 ATOM 8 C LIG 1 2.069 -3.403 -2.800 0.00 0.00 +0.006 A ATOM 9 C LIG 1 1.412 -3.364 -1.571 0.00 0.00 +0.076 A ATOM 10 C LIG 1 1.812 -4.213 -0.539 0.00 0.00 +0.006 A ATOM 11 C LIG 1 2.869 -5.101 -0.737 0.00 0.00 -0.004 A ATOM 12 C LIG 1 3.526 -5.140 -1.967 0.00 0.00 -0.022 A ATOM 13 C LIG 1 4.656 -6.091 -2.179 0.00 0.00 +0.031 C ATOM 14 C LIG 1 3.126 -4.291 -2.998 0.00 0.00 -0.004 A ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 15 ATOM 15 C LIG 1 -0.740 -0.359 0.727 0.00 0.00 +0.322 C BRANCH 15 16 ATOM 16 C LIG 1 0.084 -0.361 2.028 0.00 0.00 +0.409 C ATOM 17 O LIG 1 -0.007 0.696 2.717 0.00 0.00 -0.241 OA ATOM 18 O LIG 1 0.772 -1.396 2.249 0.00 0.00 -0.241 OA ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 O LIG 1 -1.823 0.559 0.887 0.00 0.00 -0.433 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.168 1.264 -0.222 0.00 0.00 +0.342 C ATOM 21 O LIG 1 -1.642 1.184 -1.321 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 C LIG 1 -3.299 2.179 0.075 0.00 0.00 +0.076 A ATOM 23 C LIG 1 -3.848 2.215 1.357 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -4.910 3.074 1.637 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -5.425 3.897 0.635 0.00 0.00 -0.022 A ATOM 26 C LIG 1 -6.561 4.816 0.934 0.00 0.00 +0.031 C ATOM 27 C LIG 1 -4.877 3.860 -0.647 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -3.814 3.002 -0.927 0.00 0.00 +0.006 A ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 1 15 TORSDOF 9 ENDMDL MODEL 402 REMARK Name = DCSD000428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.549 4.675 -0.069 0.00 0.00 +0.136 A ATOM 2 N LIG 1 -4.247 5.874 -0.602 0.00 0.00 -0.209 NA ATOM 3 C LIG 1 -2.967 6.051 -0.973 0.00 0.00 +0.222 A ATOM 4 N LIG 1 -1.972 5.159 -0.865 0.00 0.00 -0.197 NA ATOM 5 C LIG 1 -2.332 3.977 -0.326 0.00 0.00 +0.154 A ATOM 6 C LIG 1 -5.825 4.357 0.355 0.00 0.00 +0.154 A ATOM 7 N LIG 1 -6.185 3.174 0.895 0.00 0.00 -0.197 NA ATOM 8 C LIG 1 -5.190 2.282 1.003 0.00 0.00 +0.222 A ATOM 9 N LIG 1 -3.910 2.459 0.631 0.00 0.00 -0.209 NA ATOM 10 C LIG 1 -3.608 3.659 0.099 0.00 0.00 +0.136 A ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 -6.821 5.331 0.215 0.00 0.00 -0.292 N ATOM 12 C LIG 1 -7.916 5.325 1.196 0.00 0.00 +0.092 C ATOM 13 C LIG 1 -8.552 6.709 1.298 0.00 0.00 +0.021 C ATOM 14 C LIG 1 -8.976 7.230 -0.070 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -7.788 7.227 -1.024 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -7.146 5.844 -1.121 0.00 0.00 +0.092 C ENDBRANCH 6 11 BRANCH 5 17 ATOM 17 N LIG 1 -1.336 3.003 -0.184 0.00 0.00 -0.292 N ATOM 18 C LIG 1 0.042 3.470 0.030 0.00 0.00 +0.092 C ATOM 19 C LIG 1 0.869 2.398 0.736 0.00 0.00 +0.021 C ATOM 20 C LIG 1 0.795 1.065 0.001 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -0.657 0.635 -0.164 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -1.487 1.711 -0.863 0.00 0.00 +0.092 C ENDBRANCH 5 17 BRANCH 3 23 ATOM 23 N LIG 1 -2.638 7.304 -1.534 0.00 0.00 -0.273 N BRANCH 23 24 ATOM 24 C LIG 1 -3.653 8.326 -1.689 0.00 0.00 +0.129 C BRANCH 24 25 ATOM 25 C LIG 1 -3.849 9.053 -0.371 0.00 0.00 +0.203 C BRANCH 25 26 ATOM 26 O LIG 1 -2.615 9.628 0.039 0.00 0.00 -0.218 OA ATOM 27 H LIG 1 -2.783 10.081 0.881 0.00 0.00 +0.000 HD ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 -1.280 7.588 -1.949 0.00 0.00 +0.129 C BRANCH 28 29 ATOM 29 C LIG 1 -1.032 6.992 -3.323 0.00 0.00 +0.203 C BRANCH 29 30 ATOM 30 O LIG 1 -1.965 7.537 -4.249 0.00 0.00 -0.218 OA ATOM 31 H LIG 1 -1.773 7.132 -5.110 0.00 0.00 +0.000 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 3 23 BRANCH 8 32 ATOM 32 N LIG 1 -5.519 1.029 1.563 0.00 0.00 -0.273 N BRANCH 32 33 ATOM 33 C LIG 1 -6.872 0.755 2.004 0.00 0.00 +0.129 C BRANCH 33 34 ATOM 34 C LIG 1 -7.726 0.362 0.812 0.00 0.00 +0.203 C BRANCH 34 35 ATOM 35 O LIG 1 -7.161 -0.782 0.184 0.00 0.00 -0.218 OA ATOM 36 H LIG 1 -7.734 -0.999 -0.569 0.00 0.00 +0.000 HD ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 C LIG 1 -4.504 0.006 1.716 0.00 0.00 +0.129 C BRANCH 37 38 ATOM 38 C LIG 1 -3.699 0.273 2.975 0.00 0.00 +0.203 C BRANCH 38 39 ATOM 39 O LIG 1 -4.571 0.289 4.099 0.00 0.00 -0.218 OA ATOM 40 H LIG 1 -4.019 0.461 4.878 0.00 0.00 +0.000 HD ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 8 32 TORSDOF 16 ENDMDL MODEL 403 REMARK Name = DCSD000429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.023 0.384 1.300 0.00 0.00 +0.000 C ATOM 2 O LIG 1 -0.299 -1.008 1.053 0.00 0.00 +0.000 OA ATOM 3 C LIG 1 -0.123 -1.270 -0.348 0.00 0.00 +0.000 C ATOM 4 C LIG 1 -0.239 0.079 -1.034 0.00 0.00 +0.000 C ATOM 5 C LIG 1 0.434 0.985 -0.025 0.00 0.00 +0.000 C ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 3.727 -1.879 2.717 0.00 0.00 +0.000 C ATOM 7 N LIG 1 2.567 -1.367 2.146 0.00 0.00 +0.000 NA ATOM 8 C LIG 1 2.157 -0.243 2.612 0.00 0.00 +0.000 A ATOM 9 N LIG 1 0.989 0.679 2.324 0.00 0.00 +0.000 N ATOM 10 C LIG 1 1.156 1.649 3.145 0.00 0.00 +0.000 A ATOM 11 N LIG 1 2.277 1.553 3.981 0.00 0.00 +0.000 NA ATOM 12 C LIG 1 2.879 0.444 3.680 0.00 0.00 +0.000 A ATOM 13 C LIG 1 4.097 -0.165 4.229 0.00 0.00 +0.000 C ATOM 14 O LIG 1 4.681 0.432 5.122 0.00 0.00 +0.000 OA ATOM 15 N LIG 1 4.466 -1.372 3.671 0.00 0.00 +0.000 NA ENDBRANCH 1 9 BRANCH 4 16 ATOM 16 O LIG 1 0.441 0.104 -2.274 0.00 0.00 +0.000 OA ATOM 17 H LIG 1 1.350 -0.202 -2.109 0.00 0.00 +0.000 HD ENDBRANCH 4 16 BRANCH 5 18 ATOM 18 O LIG 1 -0.017 2.321 -0.183 0.00 0.00 +0.000 OA ATOM 19 H LIG 1 -0.978 2.314 -0.041 0.00 0.00 +0.000 HD ENDBRANCH 5 18 BRANCH 3 20 ATOM 20 C LIG 1 -1.163 -2.274 -0.812 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 O LIG 1 -0.960 -3.496 -0.120 0.00 0.00 +0.000 OA BRANCH 21 22 ATOM 22 P LIG 1 -1.964 -4.768 -0.441 0.00 0.00 +0.000 P ATOM 23 O LIG 1 -3.357 -4.263 -0.073 0.00 0.00 -0.660 OA ATOM 24 O LIG 1 -1.770 -5.049 -1.928 0.00 0.00 -0.660 OA ATOM 25 O LIG 1 -1.445 -5.874 0.472 0.00 0.00 -0.660 OA ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 6 ENDMDL MODEL 404 REMARK Name = DCSD000430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.898 -1.258 1.020 0.00 0.00 +0.114 A ATOM 2 S LIG 1 1.640 -1.831 2.651 0.00 0.00 -0.072 S ATOM 3 C LIG 1 2.453 -3.363 2.524 0.00 0.00 +0.078 A ATOM 4 C LIG 1 3.600 -3.543 1.853 0.00 0.00 +0.078 A ATOM 5 S LIG 1 4.437 -2.269 1.015 0.00 0.00 -0.072 S ATOM 6 C LIG 1 4.275 -4.873 1.807 0.00 0.00 +0.202 A ATOM 7 O LIG 1 5.329 -5.056 1.207 0.00 0.00 -0.286 OA ATOM 8 C LIG 1 3.631 -5.997 2.512 0.00 0.00 +0.043 A ATOM 9 C LIG 1 2.439 -5.810 3.209 0.00 0.00 +0.043 A ATOM 10 C LIG 1 1.843 -6.890 3.874 0.00 0.00 +0.003 A ATOM 11 C LIG 1 2.441 -8.150 3.838 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.632 -8.336 3.142 0.00 0.00 +0.000 A ATOM 13 C LIG 1 4.229 -7.264 2.479 0.00 0.00 +0.003 A ATOM 14 C LIG 1 1.795 -4.484 3.256 0.00 0.00 +0.202 A ATOM 15 O LIG 1 0.750 -4.338 3.883 0.00 0.00 -0.286 OA ATOM 16 C LIG 1 3.054 -1.439 0.345 0.00 0.00 +0.114 A ENDROOT BRANCH 1 17 ATOM 17 C LIG 1 0.811 -0.536 0.435 0.00 0.00 +0.108 C ATOM 18 N LIG 1 -0.071 0.049 -0.039 0.00 0.00 -0.190 NA ENDBRANCH 1 17 BRANCH 16 19 ATOM 19 C LIG 1 3.222 -0.915 -0.975 0.00 0.00 +0.108 C ATOM 20 N LIG 1 3.360 -0.490 -2.046 0.00 0.00 -0.190 NA ENDBRANCH 16 19 TORSDOF 2 ENDMDL MODEL 405 REMARK Name = DCSD000431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.781 -1.240 3.161 0.00 0.00 +0.218 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.415 -2.617 3.259 0.00 0.00 -0.216 OA ATOM 3 H LIG 1 -2.213 -3.127 3.056 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -2.896 -0.928 4.160 0.00 0.00 +0.153 C BRANCH 4 5 ATOM 5 C LIG 1 -4.307 -1.380 3.757 0.00 0.00 +0.368 C ATOM 6 O LIG 1 -4.412 -2.014 2.672 0.00 0.00 -0.246 OA ATOM 7 O LIG 1 -5.207 -1.056 4.585 0.00 0.00 -0.246 OA ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 8 ATOM 8 C LIG 1 -0.522 -0.399 3.365 0.00 0.00 +0.143 C BRANCH 8 9 ATOM 9 N LIG 1 0.304 -0.332 2.089 0.00 0.00 +0.313 N ATOM 10 C LIG 1 0.284 -1.689 1.400 0.00 0.00 +0.171 C ATOM 11 C LIG 1 1.739 0.041 2.433 0.00 0.00 +0.171 C ATOM 12 C LIG 1 -0.284 0.718 1.158 0.00 0.00 +0.171 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 406 REMARK Name = DCSD000432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.197 C ATOM 2 N LIG 1 4.622 -1.546 -1.250 0.00 0.00 -0.175 N ATOM 3 H LIG 1 5.103 -0.653 -1.193 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 4.461 -2.256 -2.442 0.00 0.00 +0.347 C ATOM 5 O LIG 1 4.844 -1.909 -3.550 0.00 0.00 -0.249 OA ATOM 6 N LIG 1 3.789 -3.417 -2.125 0.00 0.00 -0.124 N ATOM 7 H LIG 1 3.532 -4.129 -2.798 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 3.511 -3.485 -0.780 0.00 0.00 +0.273 C ATOM 9 O LIG 1 2.914 -4.383 -0.203 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 5.005 -2.122 2.205 0.00 0.00 +0.001 A ATOM 11 C LIG 1 5.127 -2.575 0.892 0.00 0.00 +0.006 A ATOM 12 C LIG 1 6.233 -3.336 0.516 0.00 0.00 +0.001 A ATOM 13 C LIG 1 7.218 -3.646 1.454 0.00 0.00 +0.042 A ATOM 14 C LIG 1 7.096 -3.193 2.768 0.00 0.00 +0.196 A ATOM 15 C LIG 1 5.990 -2.432 3.144 0.00 0.00 +0.042 A BRANCH 14 16 ATOM 16 O LIG 1 8.058 -3.494 3.683 0.00 0.00 -0.287 OA ATOM 17 H LIG 1 8.758 -4.027 3.273 0.00 0.00 +0.000 HD ENDBRANCH 14 16 ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 407 REMARK Name = DCSD000433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.136 -4.095 -0.179 0.00 0.00 +0.309 N ATOM 2 C LIG 1 3.662 -4.230 -0.295 0.00 0.00 +0.171 C ATOM 3 C LIG 1 1.828 -3.256 1.071 0.00 0.00 +0.171 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 1.550 -5.498 0.034 0.00 0.00 +0.157 C BRANCH 4 5 ATOM 5 C LIG 1 0.056 -5.386 0.268 0.00 0.00 +0.266 C BRANCH 5 6 ATOM 6 O LIG 1 -0.487 -6.678 0.502 0.00 0.00 -0.469 OA BRANCH 6 10 ATOM 7 C LIG 1 -3.816 -6.895 2.988 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.921 -7.963 2.926 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -1.805 -7.890 2.093 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -1.583 -6.749 1.321 0.00 0.00 +0.139 A ATOM 11 C LIG 1 -2.478 -5.681 1.383 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.595 -5.754 2.217 0.00 0.00 +0.003 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 13 ATOM 13 C LIG 1 1.568 -3.463 -1.392 0.00 0.00 +0.109 C BRANCH 13 14 ATOM 14 C LIG 1 2.469 -2.337 -1.885 0.00 0.00 +0.061 C BRANCH 14 15 ATOM 15 C LIG 1 1.964 -1.566 -3.110 0.00 0.00 +0.006 C BRANCH 15 16 ATOM 16 C LIG 1 0.587 -0.911 -2.963 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 0.495 0.054 -1.779 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 -0.871 0.746 -1.736 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 C LIG 1 -1.010 1.746 -0.584 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 -2.384 2.418 -0.526 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 -2.444 3.459 0.594 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C LIG 1 -3.803 4.160 0.630 0.00 0.00 +0.000 C BRANCH 22 23 ATOM 23 C LIG 1 -3.875 5.175 1.770 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -5.213 5.898 1.788 0.00 0.00 +0.000 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 15 ENDMDL MODEL 408 REMARK Name = DCSD000434 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.088 -0.345 1.385 0.00 0.00 -0.273 NA ATOM 2 C LIG 1 -0.882 0.663 0.933 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -0.397 1.365 -0.338 0.00 0.00 +0.040 C ATOM 4 C LIG 1 -0.108 0.349 -1.438 0.00 0.00 +0.093 C ATOM 5 C LIG 1 0.844 -0.734 -0.940 0.00 0.00 +0.040 C ATOM 6 C LIG 1 0.318 -1.365 0.351 0.00 0.00 +0.074 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.503 1.038 -2.582 0.00 0.00 -0.280 N ATOM 8 C LIG 1 -0.192 1.026 -3.983 0.00 0.00 +0.350 C ATOM 9 O LIG 1 -1.252 0.449 -4.153 0.00 0.00 -0.244 OA ATOM 10 N LIG 1 0.623 1.748 -4.827 0.00 0.00 -0.191 NA ATOM 11 C LIG 1 1.642 2.154 -4.141 0.00 0.00 +0.103 A ATOM 12 C LIG 1 2.794 2.956 -4.570 0.00 0.00 +0.032 A ATOM 13 C LIG 1 3.720 3.239 -3.642 0.00 0.00 +0.059 A ATOM 14 CL LIG 1 5.105 4.181 -4.081 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 3.635 2.795 -2.260 0.00 0.00 +0.013 A ATOM 16 C LIG 1 2.623 2.059 -1.777 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.571 1.708 -2.724 0.00 0.00 +0.082 A ENDBRANCH 4 7 BRANCH 1 18 ATOM 18 C LIG 1 -0.365 -0.970 2.628 0.00 0.00 +0.074 C BRANCH 18 19 ATOM 19 C LIG 1 0.818 -1.492 3.441 0.00 0.00 +0.042 C BRANCH 19 20 ATOM 20 C LIG 1 1.839 -0.417 3.798 0.00 0.00 +0.112 C BRANCH 20 27 ATOM 21 C LIG 1 6.510 -2.803 4.190 0.00 0.00 +0.002 A ATOM 22 C LIG 1 6.017 -2.622 5.424 0.00 0.00 +0.021 A ATOM 23 C LIG 1 4.709 -1.967 5.529 0.00 0.00 +0.102 A ATOM 24 N LIG 1 4.018 -1.676 6.582 0.00 0.00 -0.191 NA ATOM 25 C LIG 1 2.855 -1.065 6.168 0.00 0.00 +0.350 C ATOM 26 O LIG 1 1.900 -0.617 6.779 0.00 0.00 -0.244 OA ATOM 27 N LIG 1 2.910 -1.007 4.601 0.00 0.00 -0.279 N ATOM 28 C LIG 1 4.018 -1.550 4.279 0.00 0.00 +0.082 A ATOM 29 C LIG 1 4.626 -1.786 2.973 0.00 0.00 +0.019 A ATOM 30 C LIG 1 5.823 -2.390 2.981 0.00 0.00 +0.002 A ENDBRANCH 20 27 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 5 ENDMDL MODEL 409 REMARK Name = DCSD000436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.012 -0.719 0.161 0.00 0.00 +0.197 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.210 -3.188 -0.292 0.00 0.00 -0.001 A ATOM 3 C LIG 1 -0.907 -2.162 0.602 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -0.506 -2.466 1.903 0.00 0.00 -0.001 A ATOM 5 C LIG 1 -0.408 -3.797 2.309 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -0.711 -4.823 1.415 0.00 0.00 +0.106 A ATOM 7 C LIG 1 -1.112 -4.519 0.114 0.00 0.00 +0.018 A BRANCH 6 8 ATOM 8 S LIG 1 -0.590 -6.489 1.925 0.00 0.00 +0.010 S ATOM 9 O LIG 1 -1.459 -7.303 1.085 0.00 0.00 -0.169 OA ATOM 10 O LIG 1 -0.742 -6.527 3.372 0.00 0.00 -0.169 OA ATOM 11 C LIG 1 1.084 -6.949 1.538 0.00 0.00 +0.182 C ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 O LIG 1 -2.054 -0.118 0.936 0.00 0.00 -0.216 OA ATOM 13 H LIG 1 -1.783 -0.198 1.862 0.00 0.00 +0.000 HD ENDBRANCH 1 12 BRANCH 1 14 ATOM 14 C LIG 1 0.291 0.087 0.338 0.00 0.00 +0.165 C BRANCH 14 15 ATOM 15 N LIG 1 0.059 1.476 -0.007 0.00 0.00 -0.199 N ATOM 16 H LIG 1 -0.628 1.694 -0.720 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 0.743 2.512 0.603 0.00 0.00 +0.272 C ATOM 18 O LIG 1 1.596 2.372 1.478 0.00 0.00 -0.271 OA BRANCH 17 19 ATOM 19 C LIG 1 0.330 3.866 0.075 0.00 0.00 +0.236 C ATOM 20 CL LIG 1 1.761 4.644 -0.621 0.00 0.00 -0.087 Cl ATOM 21 CL LIG 1 -0.315 4.810 1.428 0.00 0.00 -0.087 Cl ENDBRANCH 17 19 ENDBRANCH 14 15 BRANCH 14 22 ATOM 22 C LIG 1 1.449 -0.448 -0.500 0.00 0.00 +0.218 C ATOM 23 F LIG 1 1.124 -0.379 -1.819 0.00 0.00 -0.232 F ENDBRANCH 14 22 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 410 REMARK Name = DCSD000437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.815 -0.632 -0.224 0.00 0.00 +0.217 C ATOM 2 C LIG 1 0.023 0.080 -1.303 0.00 0.00 +0.184 C ATOM 3 O LIG 1 -0.664 1.157 -0.644 0.00 0.00 -0.324 OA ATOM 4 C LIG 1 -0.673 0.918 0.788 0.00 0.00 +0.302 C ATOM 5 O LIG 1 -1.917 0.958 1.226 0.00 0.00 -0.187 OA ATOM 6 C LIG 1 -0.119 -0.506 0.963 0.00 0.00 +0.243 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.051 -1.983 -0.574 0.00 0.00 -0.217 OA ATOM 8 H LIG 1 0.190 -2.375 -0.798 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 6 9 ATOM 9 O LIG 1 0.593 -0.624 2.187 0.00 0.00 -0.215 OA ATOM 10 H LIG 1 -0.059 -0.535 2.901 0.00 0.00 +0.000 HD ENDBRANCH 6 9 BRANCH 2 11 ATOM 11 C LIG 1 0.891 0.633 -2.419 0.00 0.00 +0.214 C BRANCH 11 12 ATOM 12 O LIG 1 0.058 1.266 -3.376 0.00 0.00 -0.218 OA ATOM 13 H LIG 1 0.639 1.608 -4.075 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 2 11 TORSDOF 4 ENDMDL MODEL 411 REMARK Name = DCSD000438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.266 -4.508 -2.827 0.00 0.00 +0.075 C ATOM 2 C LIG 1 2.251 -4.507 -1.946 0.00 0.00 +0.281 C ATOM 3 N LIG 1 1.655 -5.679 -1.513 0.00 0.00 +0.074 N ATOM 4 H LIG 1 2.044 -6.550 -1.863 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.596 -5.754 -0.531 0.00 0.00 +0.388 C ATOM 6 C LIG 1 -0.373 -4.595 -0.739 0.00 0.00 +0.118 C ATOM 7 C LIG 1 0.382 -3.288 -0.813 0.00 0.00 -0.006 A ATOM 8 C LIG 1 -0.215 -2.117 -0.323 0.00 0.00 +0.036 A ATOM 9 C LIG 1 0.463 -0.903 -0.387 0.00 0.00 +0.172 A ATOM 10 C LIG 1 1.737 -0.850 -0.942 0.00 0.00 +0.172 A ATOM 11 C LIG 1 2.334 -2.009 -1.448 0.00 0.00 +0.046 A ATOM 12 C LIG 1 1.664 -3.243 -1.411 0.00 0.00 +0.068 A ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 4.922 -6.303 -2.700 0.00 0.00 +0.004 A ATOM 14 C LIG 1 3.863 -5.689 -3.367 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.384 -6.228 -4.561 0.00 0.00 +0.040 A ATOM 16 C LIG 1 3.965 -7.382 -5.087 0.00 0.00 +0.172 A ATOM 17 C LIG 1 5.024 -7.997 -4.419 0.00 0.00 +0.172 A ATOM 18 C LIG 1 5.503 -7.457 -3.225 0.00 0.00 +0.040 A BRANCH 16 19 ATOM 19 O LIG 1 3.490 -7.900 -6.254 0.00 0.00 -0.472 OA BRANCH 19 20 ATOM 20 C LIG 1 2.120 -8.297 -6.277 0.00 0.00 +0.206 C ATOM 21 C LIG 1 1.952 -9.434 -7.263 0.00 0.00 +0.051 C ENDBRANCH 19 20 ENDBRANCH 16 19 BRANCH 17 22 ATOM 22 O LIG 1 5.600 -9.124 -4.922 0.00 0.00 -0.472 OA BRANCH 22 23 ATOM 23 C LIG 1 5.562 -10.292 -4.104 0.00 0.00 +0.206 C ATOM 24 C LIG 1 5.515 -11.515 -4.994 0.00 0.00 +0.051 C ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 1 14 BRANCH 9 25 ATOM 25 O LIG 1 -0.128 0.222 0.103 0.00 0.00 -0.472 OA BRANCH 25 26 ATOM 26 C LIG 1 -1.365 0.615 -0.488 0.00 0.00 +0.206 C ATOM 27 C LIG 1 -1.500 2.120 -0.396 0.00 0.00 +0.051 C ENDBRANCH 25 26 ENDBRANCH 9 25 BRANCH 10 28 ATOM 28 O LIG 1 2.418 0.329 -0.998 0.00 0.00 -0.472 OA BRANCH 28 29 ATOM 29 C LIG 1 2.791 0.800 -2.291 0.00 0.00 +0.206 C ATOM 30 C LIG 1 2.815 2.314 -2.277 0.00 0.00 +0.051 C ENDBRANCH 28 29 ENDBRANCH 10 28 TORSDOF 9 ENDMDL MODEL 412 REMARK Name = DCSD000439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.350 -1.925 0.507 0.00 0.00 +0.000 N ATOM 2 H LIG 1 5.325 -1.640 1.477 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 6.550 -2.084 -0.159 0.00 0.00 +0.000 C ATOM 4 O LIG 1 6.671 -2.498 -1.309 0.00 0.00 +0.000 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 7.767 -1.740 0.620 0.00 0.00 +0.000 A ATOM 6 C LIG 1 8.986 -2.371 0.396 0.00 0.00 +0.000 A ATOM 7 C LIG 1 10.097 -2.014 1.153 0.00 0.00 +0.000 A ATOM 8 C LIG 1 9.937 -1.028 2.113 0.00 0.00 +0.000 A ATOM 9 N LIG 1 8.769 -0.394 2.360 0.00 0.00 +0.000 NA ATOM 10 C LIG 1 11.108 -0.619 2.943 0.00 0.00 +0.000 C ATOM 11 C LIG 1 7.712 -0.767 1.605 0.00 0.00 +0.000 A BRANCH 6 12 ATOM 12 O LIG 1 9.110 -3.336 -0.557 0.00 0.00 +0.000 OA ATOM 13 H LIG 1 8.260 -3.480 -1.002 0.00 0.00 +0.000 HD ENDBRANCH 6 12 ENDBRANCH 3 5 BRANCH 1 14 ATOM 14 CA LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.000 C BRANCH 14 16 ATOM 15 C LIG 1 3.768 -2.251 -2.593 0.00 0.00 +0.000 A ATOM 16 C LIG 1 3.872 -1.528 -1.404 0.00 0.00 +0.000 A ATOM 17 C LIG 1 3.786 -0.136 -1.425 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.597 0.533 -2.634 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.493 -0.190 -3.822 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.578 -1.582 -3.802 0.00 0.00 +0.000 A BRANCH 19 21 ATOM 21 O LIG 1 3.309 0.463 -5.003 0.00 0.00 +0.000 OA ATOM 22 H LIG 1 3.271 1.422 -4.854 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 14 16 BRANCH 14 23 ATOM 23 C LIG 1 2.877 -1.987 0.821 0.00 0.00 +0.000 C ATOM 24 OXT LIG 1 3.119 -1.997 2.061 0.00 0.00 -0.500 OA ATOM 25 O LIG 1 1.779 -1.787 0.223 0.00 0.00 -0.500 OA ENDBRANCH 14 23 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 413 REMARK Name = DCSD000440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.144 1.589 -2.042 0.00 0.00 +0.216 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.889 1.817 -4.436 0.00 0.00 +0.001 A ATOM 3 C LIG 1 3.889 1.077 -3.253 0.00 0.00 +0.008 A ATOM 4 C LIG 1 4.576 -0.135 -3.189 0.00 0.00 +0.001 A ATOM 5 C LIG 1 5.263 -0.607 -4.308 0.00 0.00 +0.042 A ATOM 6 C LIG 1 5.263 0.133 -5.490 0.00 0.00 +0.196 A ATOM 7 C LIG 1 4.576 1.345 -5.554 0.00 0.00 +0.042 A BRANCH 6 8 ATOM 8 O LIG 1 5.932 -0.329 -6.582 0.00 0.00 -0.287 OA ATOM 9 H LIG 1 6.357 -1.178 -6.382 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 N LIG 1 4.050 1.870 -0.956 0.00 0.00 -0.187 N ATOM 11 H LIG 1 4.287 1.099 -0.337 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 4.652 3.108 -0.788 0.00 0.00 +0.270 C ATOM 13 O LIG 1 4.485 4.075 -1.528 0.00 0.00 -0.268 OA BRANCH 12 14 ATOM 14 C LIG 1 5.580 3.230 0.366 0.00 0.00 +0.113 A ATOM 15 C LIG 1 6.670 4.092 0.344 0.00 0.00 +0.203 A ATOM 16 C LIG 1 7.510 4.170 1.450 0.00 0.00 +0.057 A ATOM 17 C LIG 1 7.218 3.371 2.543 0.00 0.00 +0.063 A ATOM 18 N LIG 1 6.167 2.521 2.601 0.00 0.00 -0.248 NA ATOM 19 C LIG 1 8.097 3.428 3.748 0.00 0.00 +0.052 C ATOM 20 C LIG 1 5.374 2.473 1.508 0.00 0.00 +0.106 A BRANCH 15 21 ATOM 21 O LIG 1 6.931 4.865 -0.747 0.00 0.00 -0.286 OA ATOM 22 H LIG 1 6.267 4.706 -1.436 0.00 0.00 +0.000 HD ENDBRANCH 15 21 ENDBRANCH 12 14 ENDBRANCH 1 10 BRANCH 1 23 ATOM 23 C LIG 1 2.019 0.649 -1.629 0.00 0.00 +0.341 C ATOM 24 O LIG 1 1.082 0.365 -2.368 0.00 0.00 -0.248 OA BRANCH 23 25 ATOM 25 O LIG 1 2.165 0.212 -0.346 0.00 0.00 -0.447 OA BRANCH 25 26 ATOM 26 C LIG 1 1.125 -0.641 0.143 0.00 0.00 +0.209 C ATOM 27 C LIG 1 1.439 -1.033 1.571 0.00 0.00 +0.051 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 8 ENDMDL MODEL 414 REMARK Name = DCSD000441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.144 1.589 -2.042 0.00 0.00 +0.212 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.889 1.817 -4.436 0.00 0.00 +0.001 A ATOM 3 C LIG 1 3.889 1.077 -3.253 0.00 0.00 +0.006 A ATOM 4 C LIG 1 4.576 -0.135 -3.189 0.00 0.00 +0.001 A ATOM 5 C LIG 1 5.263 -0.607 -4.308 0.00 0.00 +0.042 A ATOM 6 C LIG 1 5.263 0.133 -5.490 0.00 0.00 +0.196 A ATOM 7 C LIG 1 4.576 1.345 -5.554 0.00 0.00 +0.042 A BRANCH 6 8 ATOM 8 O LIG 1 5.932 -0.329 -6.582 0.00 0.00 -0.287 OA ATOM 9 H LIG 1 6.357 -1.178 -6.382 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 N LIG 1 4.050 1.870 -0.956 0.00 0.00 -0.116 NA ATOM 11 H LIG 1 4.959 2.246 -1.164 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 3.693 1.881 -0.015 0.00 0.00 +0.000 HD ENDBRANCH 1 10 BRANCH 1 13 ATOM 13 C LIG 1 2.019 0.649 -1.629 0.00 0.00 +0.339 C ATOM 14 O LIG 1 1.972 0.109 -0.528 0.00 0.00 -0.248 OA BRANCH 13 15 ATOM 15 O LIG 1 1.121 0.456 -2.636 0.00 0.00 -0.447 OA BRANCH 15 16 ATOM 16 C LIG 1 0.052 -0.452 -2.350 0.00 0.00 +0.209 C ATOM 17 C LIG 1 -0.849 -0.552 -3.563 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 415 REMARK Name = DCSD000442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.228 -0.556 -4.996 0.00 0.00 +0.053 A ATOM 2 S LIG 1 5.840 -0.353 -5.544 0.00 0.00 -0.048 S ATOM 3 C LIG 1 5.930 1.114 -4.659 0.00 0.00 +0.200 A ATOM 4 N LIG 1 4.853 1.462 -3.991 0.00 0.00 -0.225 NA ATOM 5 C LIG 1 3.878 0.504 -4.186 0.00 0.00 +0.079 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 7.082 1.837 -4.685 0.00 0.00 -0.100 N ATOM 7 H LIG 1 7.883 1.552 -5.258 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 7.161 2.742 -4.208 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 2.542 0.694 -3.513 0.00 0.00 +0.156 C BRANCH 9 10 ATOM 10 C LIG 1 2.481 0.073 -2.138 0.00 0.00 +0.323 C ATOM 11 O LIG 1 3.403 -0.505 -1.579 0.00 0.00 -0.250 OA BRANCH 10 12 ATOM 12 O LIG 1 1.230 0.265 -1.624 0.00 0.00 -0.448 OA BRANCH 12 13 ATOM 13 C LIG 1 1.013 -0.270 -0.314 0.00 0.00 +0.209 C ATOM 14 C LIG 1 -0.411 0.024 0.109 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 5 ENDMDL MODEL 416 REMARK Name = DCSD000443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.448 -1.815 0.327 0.00 0.00 -0.370 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.527 -2.442 1.183 0.00 0.00 +0.017 A ATOM 3 C LIG 1 4.595 -1.695 1.679 0.00 0.00 +0.057 A ATOM 4 CL LIG 1 4.742 -0.008 1.341 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 5.572 -2.308 2.462 0.00 0.00 +0.022 A ATOM 6 C LIG 1 5.481 -3.670 2.751 0.00 0.00 +0.059 A ATOM 7 CL LIG 1 6.685 -4.428 3.719 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 4.413 -4.418 2.255 0.00 0.00 +0.011 A ATOM 9 C LIG 1 3.436 -3.804 1.472 0.00 0.00 +0.097 A ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 O LIG 1 2.023 -2.791 -0.626 0.00 0.00 -0.345 OA BRANCH 10 11 ATOM 11 C LIG 1 2.926 -2.872 -1.717 0.00 0.00 +0.169 C BRANCH 11 13 ATOM 12 C LIG 1 2.837 -5.236 -2.550 0.00 0.00 -0.001 A ATOM 13 C LIG 1 2.434 -3.908 -2.685 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.574 -3.541 -3.720 0.00 0.00 -0.001 A ATOM 15 C LIG 1 1.117 -4.503 -4.621 0.00 0.00 +0.011 A ATOM 16 C LIG 1 1.520 -5.832 -4.486 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 0.957 -7.018 -5.598 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 2.380 -6.198 -3.451 0.00 0.00 +0.011 A ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 1 19 ATOM 19 C LIG 1 1.265 -1.355 1.179 0.00 0.00 +0.575 C BRANCH 19 20 ATOM 20 N LIG 1 0.522 -0.322 0.457 0.00 0.00 -0.305 N ATOM 21 C LIG 1 -0.579 -0.611 -0.477 0.00 0.00 +0.098 C ATOM 22 C LIG 1 -0.896 0.805 -0.857 0.00 0.00 +0.119 C ATOM 23 N LIG 1 -0.147 1.682 -0.271 0.00 0.00 -0.222 NA ATOM 24 C LIG 1 0.701 0.946 0.520 0.00 0.00 +0.179 C ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 6 ENDMDL MODEL 417 REMARK Name = DCSD000444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.408 2.236 3.022 0.00 0.00 +0.217 C ATOM 2 N LIG 1 -1.585 1.430 4.024 0.00 0.00 -0.021 NA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -2.796 4.090 4.036 0.00 0.00 +0.059 A ATOM 4 S LIG 1 -3.298 5.684 3.654 0.00 0.00 -0.048 S ATOM 5 C LIG 1 -2.439 5.574 2.173 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -1.809 4.443 1.944 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 -2.014 3.594 3.014 0.00 0.00 +0.117 A BRANCH 5 8 ATOM 8 N LIG 1 -2.446 6.632 1.319 0.00 0.00 -0.100 N ATOM 9 H LIG 1 -2.913 7.514 1.559 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -1.907 6.624 0.447 0.00 0.00 +0.000 HD ENDBRANCH 5 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 O LIG 1 -0.927 0.212 3.832 0.00 0.00 -0.143 OA ATOM 12 H LIG 1 -0.516 0.348 2.961 0.00 0.00 +0.000 HD ENDBRANCH 2 11 BRANCH 1 13 ATOM 13 C LIG 1 -0.572 1.809 1.844 0.00 0.00 +0.364 C ATOM 14 O LIG 1 0.626 2.008 1.807 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -1.385 1.217 0.948 0.00 0.00 -0.444 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.737 0.747 -0.237 0.00 0.00 +0.209 C ATOM 17 C LIG 1 -1.769 0.110 -1.143 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 418 REMARK Name = DCSD000445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.798 -7.331 1.497 0.00 0.00 +0.265 C ENDROOT BRANCH 1 2 ATOM 2 N ALA A 1 -0.628 -6.138 0.661 0.00 0.00 -0.201 NA ATOM 3 H ALA A 1 -1.557 -5.731 0.495 0.00 0.00 +0.093 HD BRANCH 2 4 ATOM 4 CA ALA A 1 0.239 -5.177 1.274 0.00 0.00 -0.091 C ATOM 5 CB ALA A 1 0.065 -3.791 0.701 0.00 0.00 -0.064 C BRANCH 4 6 ATOM 6 C ALA A 1 1.627 -5.699 1.000 0.00 0.00 +0.242 C ATOM 7 O ALA A 1 1.874 -6.286 -0.054 0.00 0.00 -0.273 OA ATOM 8 N PRO A 2 2.562 -5.460 1.993 0.00 0.00 -0.270 N ATOM 9 CA PRO A 2 3.925 -5.971 1.918 0.00 0.00 -0.061 C ATOM 10 CB PRO A 2 4.479 -5.795 3.328 0.00 0.00 +0.033 C ATOM 11 CG PRO A 2 3.706 -4.594 3.865 0.00 0.00 +0.024 C ATOM 12 CD PRO A 2 2.324 -4.771 3.258 0.00 0.00 +0.094 C BRANCH 9 13 ATOM 13 C PRO A 2 4.789 -5.173 0.959 0.00 0.00 +0.383 C ATOM 14 OXT PRO A 2 5.311 -5.850 0.028 0.00 0.00 -0.244 OA ATOM 15 O PRO A 2 4.877 -3.940 1.211 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 4 6 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C UNK A 0 -1.855 -7.012 2.540 0.00 0.00 +0.333 C ATOM 17 O UNK A 0 -2.820 -6.277 2.370 0.00 0.00 -0.249 OA BRANCH 16 18 ATOM 18 O UNK A 0 -1.562 -7.683 3.695 0.00 0.00 -0.448 OA BRANCH 18 19 ATOM 19 C UNK A 0 -2.481 -7.486 4.774 0.00 0.00 +0.597 C ATOM 20 C UNK A 0 -2.018 -8.290 5.970 0.00 0.00 +0.051 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 1 16 BRANCH 1 21 ATOM 21 C UNK A 0 -1.240 -8.548 0.668 0.00 0.00 +0.034 C BRANCH 21 22 ATOM 22 C UNK A 0 -0.239 -9.014 -0.398 0.00 0.00 +0.028 C BRANCH 22 26 ATOM 23 C UNK A 0 -1.496 -12.524 -2.536 0.00 0.00 +0.000 A ATOM 24 C UNK A 0 -1.840 -11.258 -3.009 0.00 0.00 -0.000 A ATOM 25 C UNK A 0 -1.432 -10.119 -2.315 0.00 0.00 -0.004 A ATOM 26 C UNK A 0 -0.679 -10.246 -1.148 0.00 0.00 -0.022 A ATOM 27 C UNK A 0 -0.335 -11.512 -0.675 0.00 0.00 -0.004 A ATOM 28 C UNK A 0 -0.743 -12.651 -1.369 0.00 0.00 -0.000 A ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 10 ENDMDL MODEL 419 REMARK Name = DCSD000446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.632 -0.400 4.124 0.00 0.00 +0.035 A ATOM 2 C LIG 1 2.819 -0.441 2.745 0.00 0.00 +0.153 A ATOM 3 F LIG 1 4.043 -0.237 2.236 0.00 0.00 -0.203 F ATOM 4 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.077 A ATOM 5 C LIG 1 0.465 -0.908 2.449 0.00 0.00 +0.034 A ATOM 6 C LIG 1 0.255 -0.870 3.839 0.00 0.00 +0.064 A ATOM 7 N LIG 1 -1.044 -1.089 4.387 0.00 0.00 -0.328 N ATOM 8 C LIG 1 -1.270 -1.032 5.654 0.00 0.00 +0.086 C ATOM 9 C LIG 1 -0.203 -0.730 6.649 0.00 0.00 +0.136 C ATOM 10 C LIG 1 1.192 -0.570 6.128 0.00 0.00 +0.205 C ATOM 11 O LIG 1 2.155 -0.406 6.869 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 1.356 -0.612 4.666 0.00 0.00 +0.057 A ENDROOT BRANCH 4 13 ATOM 13 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.303 N ATOM 14 C LIG 1 2.856 -1.729 -0.020 0.00 0.00 +0.108 C ATOM 15 C LIG 1 3.327 -1.315 -1.416 0.00 0.00 +0.094 C ATOM 16 N LIG 1 2.185 -1.060 -2.303 0.00 0.00 -0.270 NA ATOM 17 C LIG 1 1.358 0.021 -1.753 0.00 0.00 +0.094 C ATOM 18 C LIG 1 0.822 -0.347 -0.367 0.00 0.00 +0.108 C BRANCH 16 19 ATOM 19 C LIG 1 2.647 -0.718 -3.648 0.00 0.00 +0.072 C ATOM 20 C LIG 1 1.498 -0.500 -4.572 0.00 0.00 +0.019 C ENDBRANCH 16 19 ENDBRANCH 4 13 BRANCH 7 21 ATOM 21 C LIG 1 -2.184 -1.386 3.464 0.00 0.00 +0.086 C ATOM 22 C LIG 1 -2.975 -2.640 3.695 0.00 0.00 +0.025 C ATOM 23 C LIG 1 -2.049 -2.543 2.518 0.00 0.00 +0.025 C ENDBRANCH 7 21 BRANCH 9 24 ATOM 24 C LIG 1 -0.214 -1.823 7.702 0.00 0.00 +0.392 C ATOM 25 O LIG 1 -0.531 -1.437 8.862 0.00 0.00 -0.240 OA ATOM 26 O LIG 1 0.093 -2.975 7.287 0.00 0.00 -0.240 OA ENDBRANCH 9 24 TORSDOF 4 ENDMDL MODEL 420 REMARK Name = DCSD000447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.632 -0.400 4.124 0.00 0.00 +0.035 A ATOM 2 C LIG 1 2.819 -0.441 2.745 0.00 0.00 +0.153 A ATOM 3 F LIG 1 4.043 -0.237 2.236 0.00 0.00 -0.203 F ATOM 4 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.077 A ATOM 5 C LIG 1 0.465 -0.908 2.449 0.00 0.00 +0.034 A ATOM 6 C LIG 1 0.255 -0.870 3.839 0.00 0.00 +0.064 A ATOM 7 N LIG 1 -1.044 -1.089 4.387 0.00 0.00 -0.328 N ATOM 8 C LIG 1 -1.270 -1.032 5.654 0.00 0.00 +0.086 C ATOM 9 C LIG 1 -0.203 -0.730 6.649 0.00 0.00 +0.136 C ATOM 10 C LIG 1 1.192 -0.570 6.128 0.00 0.00 +0.205 C ATOM 11 O LIG 1 2.155 -0.406 6.869 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 1.356 -0.612 4.666 0.00 0.00 +0.057 A ENDROOT BRANCH 4 13 ATOM 13 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.303 N ATOM 14 C LIG 1 2.856 -1.729 -0.020 0.00 0.00 +0.108 C ATOM 15 C LIG 1 3.327 -1.315 -1.416 0.00 0.00 +0.094 C ATOM 16 N LIG 1 2.185 -1.060 -2.303 0.00 0.00 -0.270 NA ATOM 17 C LIG 1 1.358 0.021 -1.753 0.00 0.00 +0.094 C ATOM 18 C LIG 1 0.822 -0.347 -0.367 0.00 0.00 +0.108 C BRANCH 16 19 ATOM 19 C LIG 1 2.647 -0.718 -3.648 0.00 0.00 +0.072 C ATOM 20 C LIG 1 1.498 -0.500 -4.572 0.00 0.00 +0.019 C ENDBRANCH 16 19 ENDBRANCH 4 13 BRANCH 7 21 ATOM 21 C LIG 1 -2.184 -1.386 3.464 0.00 0.00 +0.086 C ATOM 22 C LIG 1 -2.975 -2.640 3.695 0.00 0.00 +0.025 C ATOM 23 C LIG 1 -2.049 -2.543 2.518 0.00 0.00 +0.025 C ENDBRANCH 7 21 BRANCH 9 24 ATOM 24 C LIG 1 -0.214 -1.823 7.702 0.00 0.00 +0.392 C ATOM 25 O LIG 1 -0.531 -1.437 8.862 0.00 0.00 -0.240 OA ATOM 26 O LIG 1 0.093 -2.975 7.287 0.00 0.00 -0.240 OA ENDBRANCH 9 24 TORSDOF 4 ENDMDL MODEL 421 REMARK Name = DCSD000448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.338 4.214 4.515 0.00 0.00 +0.174 C ATOM 2 O LIG 1 -3.930 5.291 4.479 0.00 0.00 -0.291 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -3.060 2.155 5.908 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -3.905 3.108 5.341 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -5.283 3.028 5.545 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -5.815 1.994 6.316 0.00 0.00 -0.004 A ATOM 7 C LIG 1 -4.969 1.042 6.884 0.00 0.00 -0.022 A ATOM 8 C LIG 1 -3.591 1.122 6.680 0.00 0.00 -0.004 A BRANCH 7 9 ATOM 9 C LIG 1 -5.537 -0.064 7.708 0.00 0.00 +0.026 C ATOM 10 C LIG 1 -5.882 -1.294 6.872 0.00 0.00 +0.005 C ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 1 11 ATOM 11 C LIG 1 -2.049 3.987 3.723 0.00 0.00 +0.078 C ATOM 12 C LIG 1 -1.633 5.296 3.043 0.00 0.00 +0.010 C BRANCH 11 13 ATOM 13 C LIG 1 -2.277 2.857 2.708 0.00 0.00 +0.080 C BRANCH 13 14 ATOM 14 N LIG 1 -1.087 2.611 1.893 0.00 0.00 -0.272 NA ATOM 15 C LIG 1 -0.105 1.817 2.645 0.00 0.00 +0.072 C ATOM 16 C LIG 1 1.166 1.592 1.825 0.00 0.00 +0.017 C ATOM 17 C LIG 1 0.853 0.942 0.482 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -0.226 1.729 -0.252 0.00 0.00 +0.017 C ATOM 19 C LIG 1 -1.454 1.949 0.634 0.00 0.00 +0.072 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 422 REMARK Name = DCSD000449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.870 -1.481 -1.129 0.00 0.00 +0.169 C ATOM 2 O LIG 1 5.377 -1.730 0.188 0.00 0.00 -0.345 OA ATOM 3 C LIG 1 4.073 -2.244 -0.111 0.00 0.00 +0.163 C ENDROOT BRANCH 1 6 ATOM 4 C LIG 1 4.891 2.276 -1.014 0.00 0.00 -0.000 A ATOM 5 C LIG 1 5.162 0.939 -0.723 0.00 0.00 -0.001 A ATOM 6 C LIG 1 4.557 -0.074 -1.468 0.00 0.00 +0.018 A ATOM 7 C LIG 1 3.681 0.250 -2.504 0.00 0.00 +0.056 A ATOM 8 CL LIG 1 2.912 -0.973 -3.448 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 3.410 1.587 -2.795 0.00 0.00 +0.011 A ATOM 10 C LIG 1 4.014 2.600 -2.050 0.00 0.00 +0.001 A ENDBRANCH 1 6 BRANCH 3 11 ATOM 11 C LIG 1 3.916 -3.725 -0.169 0.00 0.00 +0.007 A ATOM 12 C LIG 1 2.850 -4.285 -0.873 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.702 -5.671 -0.928 0.00 0.00 +0.029 A ATOM 14 C LIG 1 3.620 -6.497 -0.278 0.00 0.00 +0.140 A ATOM 15 F LIG 1 3.478 -7.828 -0.330 0.00 0.00 -0.204 F ATOM 16 C LIG 1 4.686 -5.936 0.426 0.00 0.00 +0.029 A ATOM 17 C LIG 1 4.834 -4.551 0.480 0.00 0.00 +0.000 A ENDBRANCH 3 11 BRANCH 3 18 ATOM 18 C LIG 1 2.985 -1.536 0.617 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 N LIG 1 2.889 -1.952 2.022 0.00 0.00 -0.227 N ATOM 20 N LIG 1 3.914 -1.911 3.029 0.00 0.00 -0.145 N ATOM 21 H LIG 1 4.849 -1.570 2.845 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 3.388 -2.397 4.205 0.00 0.00 +0.221 A ATOM 23 N LIG 1 2.110 -2.748 4.041 0.00 0.00 -0.201 NA ATOM 24 C LIG 1 1.815 -2.472 2.703 0.00 0.00 +0.197 A ENDBRANCH 18 19 ENDBRANCH 3 18 TORSDOF 4 ENDMDL MODEL 423 REMARK Name = DCSD000450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.588 0.368 6.811 0.00 0.00 +0.152 C ATOM 2 O LIG 1 -1.128 1.066 7.672 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 0.766 0.754 6.191 0.00 0.00 +0.091 C ATOM 4 C LIG 1 1.041 2.234 6.475 0.00 0.00 +0.011 C ATOM 5 C LIG 1 1.872 -0.210 6.695 0.00 0.00 +0.190 C ATOM 6 C LIG 1 3.330 0.028 6.190 0.00 0.00 +0.191 C ATOM 7 C LIG 1 3.921 1.261 6.904 0.00 0.00 +0.039 C ATOM 8 C LIG 1 3.401 0.175 4.645 0.00 0.00 +0.199 C ATOM 9 O LIG 1 2.880 -1.021 4.019 0.00 0.00 -0.450 OA ATOM 10 C LIG 1 2.312 -0.886 2.786 0.00 0.00 +0.319 C ATOM 11 O LIG 1 2.128 0.184 2.215 0.00 0.00 -0.250 OA ATOM 12 C LIG 1 2.018 -2.245 2.142 0.00 0.00 +0.126 C ATOM 13 C LIG 1 2.068 -3.422 3.120 0.00 0.00 +0.014 C ATOM 14 C LIG 1 0.734 -2.274 1.269 0.00 0.00 +0.131 C ATOM 15 C LIG 1 -0.641 -2.437 1.992 0.00 0.00 +0.058 C ATOM 16 C LIG 1 -1.753 -2.454 0.927 0.00 0.00 +0.005 C ATOM 17 C LIG 1 -0.902 -1.394 3.115 0.00 0.00 +0.148 C ATOM 18 C LIG 1 -2.216 -1.543 3.944 0.00 0.00 +0.152 C ATOM 19 C LIG 1 -3.474 -1.382 3.081 0.00 0.00 +0.035 C ATOM 20 C LIG 1 -2.234 -0.566 5.156 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -1.260 -0.908 6.301 0.00 0.00 +0.060 C ATOM 22 C LIG 1 -1.958 -1.607 7.471 0.00 0.00 +0.008 C ENDROOT BRANCH 5 23 ATOM 23 O LIG 1 1.859 -0.164 8.129 0.00 0.00 -0.220 OA ATOM 24 H LIG 1 2.553 -0.770 8.422 0.00 0.00 +0.000 HD ENDBRANCH 5 23 BRANCH 6 25 ATOM 25 O LIG 1 4.121 -1.102 6.579 0.00 0.00 -0.219 OA ATOM 26 H LIG 1 5.016 -0.927 6.254 0.00 0.00 +0.000 HD ENDBRANCH 6 25 BRANCH 18 27 ATOM 27 O LIG 1 -2.244 -2.867 4.497 0.00 0.00 -0.223 OA ATOM 28 H LIG 1 -3.062 -2.924 5.009 0.00 0.00 +0.000 HD ENDBRANCH 18 27 BRANCH 8 29 ATOM 29 C LIG 1 4.811 0.418 4.093 0.00 0.00 +0.046 C ATOM 30 C LIG 1 4.800 0.559 2.609 0.00 0.00 +0.004 C ENDBRANCH 8 29 BRANCH 14 31 ATOM 31 O LIG 1 0.721 -1.176 0.358 0.00 0.00 -0.332 OA BRANCH 31 32 ATOM 32 C LIG 1 1.482 -1.461 -0.805 0.00 0.00 +0.237 C ATOM 33 O LIG 1 2.048 -0.261 -1.331 0.00 0.00 -0.330 OA ATOM 34 C LIG 1 2.850 -0.493 -2.495 0.00 0.00 +0.150 C ATOM 35 C LIG 1 3.489 0.836 -2.882 0.00 0.00 +0.035 C ATOM 36 C LIG 1 1.989 -1.084 -3.626 0.00 0.00 +0.204 C ATOM 37 C LIG 1 1.264 -2.364 -3.162 0.00 0.00 +0.128 C ATOM 38 C LIG 1 0.277 -2.901 -4.200 0.00 0.00 +0.033 C ATOM 39 C LIG 1 0.548 -2.118 -1.826 0.00 0.00 +0.091 C BRANCH 36 40 ATOM 40 O LIG 1 1.040 -0.100 -4.036 0.00 0.00 -0.218 OA ATOM 41 H LIG 1 0.505 0.107 -3.254 0.00 0.00 +0.000 HD ENDBRANCH 36 40 BRANCH 37 42 ATOM 42 O LIG 1 2.247 -3.383 -2.940 0.00 0.00 -0.353 OA ATOM 43 C LIG 1 2.632 -3.994 -4.159 0.00 0.00 +0.174 C ENDBRANCH 37 42 ENDBRANCH 31 32 ENDBRANCH 14 31 BRANCH 17 44 ATOM 44 O LIG 1 -0.854 -0.089 2.532 0.00 0.00 -0.329 OA BRANCH 44 45 ATOM 45 C LIG 1 -1.917 0.098 1.601 0.00 0.00 +0.268 C ATOM 46 O LIG 1 -1.401 0.366 0.295 0.00 0.00 -0.331 OA ATOM 47 C LIG 1 -2.436 0.499 -0.687 0.00 0.00 +0.119 C ATOM 48 C LIG 1 -1.768 0.705 -2.040 0.00 0.00 +0.032 C ATOM 49 C LIG 1 -3.355 1.677 -0.342 0.00 0.00 +0.048 C ATOM 50 C LIG 1 -3.922 1.506 1.073 0.00 0.00 +0.096 C ATOM 51 C LIG 1 -2.788 1.265 2.077 0.00 0.00 +0.222 C BRANCH 50 52 ATOM 52 N LIG 1 -4.716 2.675 1.444 0.00 0.00 -0.269 NA ATOM 53 C LIG 1 -5.795 2.888 0.479 0.00 0.00 +0.090 C ATOM 54 C LIG 1 -5.260 2.517 2.792 0.00 0.00 +0.090 C ENDBRANCH 50 52 BRANCH 51 55 ATOM 55 O LIG 1 -1.956 2.426 2.171 0.00 0.00 -0.216 OA ATOM 56 H LIG 1 -1.602 2.578 1.283 0.00 0.00 +0.000 HD ENDBRANCH 51 55 ENDBRANCH 44 45 ENDBRANCH 17 44 TORSDOF 12 ENDMDL MODEL 424 REMARK Name = DCSD000451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.588 0.368 6.811 0.00 0.00 +0.152 C ATOM 2 O LIG 1 -1.128 1.066 7.672 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 0.766 0.754 6.191 0.00 0.00 +0.091 C ATOM 4 C LIG 1 1.041 2.234 6.475 0.00 0.00 +0.011 C ATOM 5 C LIG 1 1.872 -0.210 6.695 0.00 0.00 +0.190 C ATOM 6 C LIG 1 3.330 0.028 6.190 0.00 0.00 +0.191 C ATOM 7 C LIG 1 3.921 1.261 6.904 0.00 0.00 +0.039 C ATOM 8 C LIG 1 3.401 0.175 4.645 0.00 0.00 +0.199 C ATOM 9 O LIG 1 2.880 -1.021 4.019 0.00 0.00 -0.450 OA ATOM 10 C LIG 1 2.312 -0.886 2.786 0.00 0.00 +0.319 C ATOM 11 O LIG 1 2.128 0.184 2.215 0.00 0.00 -0.250 OA ATOM 12 C LIG 1 2.018 -2.245 2.142 0.00 0.00 +0.126 C ATOM 13 C LIG 1 2.068 -3.422 3.120 0.00 0.00 +0.014 C ATOM 14 C LIG 1 0.734 -2.274 1.269 0.00 0.00 +0.131 C ATOM 15 C LIG 1 -0.641 -2.437 1.992 0.00 0.00 +0.060 C ATOM 16 C LIG 1 -1.753 -2.454 0.927 0.00 0.00 +0.005 C ATOM 17 C LIG 1 -0.902 -1.394 3.115 0.00 0.00 +0.148 C ATOM 18 C LIG 1 -2.216 -1.543 3.944 0.00 0.00 +0.152 C ATOM 19 C LIG 1 -3.474 -1.382 3.081 0.00 0.00 +0.035 C ATOM 20 C LIG 1 -2.234 -0.566 5.156 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -1.260 -0.908 6.301 0.00 0.00 +0.060 C ATOM 22 C LIG 1 -1.958 -1.607 7.471 0.00 0.00 +0.008 C ENDROOT BRANCH 5 23 ATOM 23 O LIG 1 1.859 -0.164 8.129 0.00 0.00 -0.220 OA ATOM 24 H LIG 1 2.553 -0.770 8.422 0.00 0.00 +0.000 HD ENDBRANCH 5 23 BRANCH 6 25 ATOM 25 O LIG 1 4.121 -1.102 6.579 0.00 0.00 -0.219 OA ATOM 26 H LIG 1 5.016 -0.927 6.254 0.00 0.00 +0.000 HD ENDBRANCH 6 25 BRANCH 18 27 ATOM 27 O LIG 1 -2.244 -2.867 4.497 0.00 0.00 -0.223 OA ATOM 28 H LIG 1 -3.062 -2.924 5.009 0.00 0.00 +0.000 HD ENDBRANCH 18 27 BRANCH 8 29 ATOM 29 C LIG 1 4.811 0.418 4.093 0.00 0.00 +0.046 C ATOM 30 C LIG 1 4.800 0.559 2.609 0.00 0.00 +0.004 C ENDBRANCH 8 29 BRANCH 14 31 ATOM 31 O LIG 1 0.721 -1.176 0.358 0.00 0.00 -0.332 OA BRANCH 31 32 ATOM 32 C LIG 1 1.482 -1.461 -0.805 0.00 0.00 +0.237 C ATOM 33 O LIG 1 2.048 -0.261 -1.331 0.00 0.00 -0.330 OA ATOM 34 C LIG 1 2.850 -0.493 -2.495 0.00 0.00 +0.150 C ATOM 35 C LIG 1 3.489 0.836 -2.882 0.00 0.00 +0.035 C ATOM 36 C LIG 1 1.989 -1.084 -3.626 0.00 0.00 +0.204 C ATOM 37 C LIG 1 1.264 -2.364 -3.162 0.00 0.00 +0.128 C ATOM 38 C LIG 1 0.277 -2.901 -4.200 0.00 0.00 +0.033 C ATOM 39 C LIG 1 0.548 -2.118 -1.826 0.00 0.00 +0.091 C BRANCH 36 40 ATOM 40 O LIG 1 1.040 -0.100 -4.036 0.00 0.00 -0.218 OA ATOM 41 H LIG 1 0.505 0.107 -3.254 0.00 0.00 +0.000 HD ENDBRANCH 36 40 BRANCH 37 42 ATOM 42 O LIG 1 2.247 -3.383 -2.940 0.00 0.00 -0.353 OA ATOM 43 C LIG 1 2.632 -3.994 -4.159 0.00 0.00 +0.174 C ENDBRANCH 37 42 ENDBRANCH 31 32 ENDBRANCH 14 31 BRANCH 17 44 ATOM 44 O LIG 1 -0.854 -0.089 2.532 0.00 0.00 -0.328 OA BRANCH 44 45 ATOM 45 C LIG 1 -1.917 0.098 1.601 0.00 0.00 +0.278 C ATOM 46 O LIG 1 -1.401 0.366 0.295 0.00 0.00 -0.330 OA ATOM 47 C LIG 1 -2.436 0.499 -0.687 0.00 0.00 -0.226 C ATOM 48 C LIG 1 -1.768 0.705 -2.040 0.00 0.00 +0.067 C ATOM 49 C LIG 1 -3.355 1.677 -0.342 0.00 0.00 +0.049 C ATOM 50 C LIG 1 -3.922 1.506 1.073 0.00 0.00 +0.106 C ATOM 51 C LIG 1 -2.788 1.265 2.077 0.00 0.00 +0.239 C BRANCH 50 52 ATOM 52 N LIG 1 -4.716 2.675 1.444 0.00 0.00 -0.268 NA ATOM 53 C LIG 1 -5.465 3.172 0.289 0.00 0.00 -0.152 C ATOM 54 C LIG 1 -5.627 2.348 2.540 0.00 0.00 -0.524 C ENDBRANCH 50 52 BRANCH 51 55 ATOM 55 O LIG 1 -1.956 2.426 2.171 0.00 0.00 -0.446 OA BRANCH 55 56 ATOM 56 C LIG 1 -1.853 2.977 3.417 0.00 0.00 +0.317 C ATOM 57 O LIG 1 -2.402 2.566 4.431 0.00 0.00 -0.250 OA BRANCH 56 58 ATOM 58 C LIG 1 -0.947 4.184 3.346 0.00 0.00 +0.282 C ATOM 59 C LIG 1 0.452 3.821 2.881 0.00 0.00 +0.012 C ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 51 55 ENDBRANCH 44 45 ENDBRANCH 17 44 TORSDOF 14 ENDMDL MODEL 425 REMARK Name = DCSD000452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.588 0.368 6.811 0.00 0.00 +0.152 C ATOM 2 O LIG 1 -1.128 1.066 7.672 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 0.766 0.754 6.191 0.00 0.00 +0.091 C ATOM 4 C LIG 1 1.041 2.234 6.475 0.00 0.00 +0.011 C ATOM 5 C LIG 1 1.872 -0.210 6.695 0.00 0.00 +0.190 C ATOM 6 C LIG 1 3.330 0.028 6.190 0.00 0.00 +0.191 C ATOM 7 C LIG 1 3.921 1.261 6.904 0.00 0.00 +0.039 C ATOM 8 C LIG 1 3.401 0.175 4.645 0.00 0.00 +0.199 C ATOM 9 O LIG 1 2.880 -1.021 4.019 0.00 0.00 -0.450 OA ATOM 10 C LIG 1 2.312 -0.886 2.786 0.00 0.00 +0.319 C ATOM 11 O LIG 1 2.128 0.184 2.215 0.00 0.00 -0.250 OA ATOM 12 C LIG 1 2.018 -2.245 2.142 0.00 0.00 +0.126 C ATOM 13 C LIG 1 2.068 -3.422 3.120 0.00 0.00 +0.014 C ATOM 14 C LIG 1 0.734 -2.274 1.269 0.00 0.00 +0.131 C ATOM 15 C LIG 1 -0.641 -2.437 1.992 0.00 0.00 +0.058 C ATOM 16 C LIG 1 -1.753 -2.454 0.927 0.00 0.00 +0.005 C ATOM 17 C LIG 1 -0.902 -1.394 3.115 0.00 0.00 +0.148 C ATOM 18 C LIG 1 -2.216 -1.543 3.944 0.00 0.00 +0.152 C ATOM 19 C LIG 1 -3.474 -1.382 3.081 0.00 0.00 +0.035 C ATOM 20 C LIG 1 -2.234 -0.566 5.156 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -1.260 -0.908 6.301 0.00 0.00 +0.060 C ATOM 22 C LIG 1 -1.958 -1.607 7.471 0.00 0.00 +0.008 C ENDROOT BRANCH 6 23 ATOM 23 O LIG 1 4.121 -1.102 6.579 0.00 0.00 -0.219 OA ATOM 24 H LIG 1 5.016 -0.927 6.254 0.00 0.00 +0.000 HD ENDBRANCH 6 23 BRANCH 5 25 ATOM 25 O LIG 1 1.859 -0.164 8.129 0.00 0.00 -0.220 OA ATOM 26 H LIG 1 2.553 -0.770 8.422 0.00 0.00 +0.000 HD ENDBRANCH 5 25 BRANCH 18 27 ATOM 27 O LIG 1 -2.244 -2.867 4.497 0.00 0.00 -0.223 OA ATOM 28 H LIG 1 -3.062 -2.924 5.009 0.00 0.00 +0.000 HD ENDBRANCH 18 27 BRANCH 8 29 ATOM 29 C LIG 1 4.811 0.418 4.093 0.00 0.00 +0.046 C ATOM 30 C LIG 1 4.800 0.559 2.609 0.00 0.00 +0.004 C ENDBRANCH 8 29 BRANCH 14 31 ATOM 31 O LIG 1 0.721 -1.176 0.358 0.00 0.00 -0.332 OA BRANCH 31 32 ATOM 32 C LIG 1 1.482 -1.461 -0.805 0.00 0.00 +0.237 C ATOM 33 O LIG 1 2.048 -0.261 -1.331 0.00 0.00 -0.330 OA ATOM 34 C LIG 1 2.850 -0.493 -2.495 0.00 0.00 +0.150 C ATOM 35 C LIG 1 3.489 0.836 -2.882 0.00 0.00 +0.035 C ATOM 36 C LIG 1 1.989 -1.084 -3.626 0.00 0.00 +0.204 C ATOM 37 C LIG 1 1.264 -2.364 -3.162 0.00 0.00 +0.128 C ATOM 38 C LIG 1 0.277 -2.901 -4.200 0.00 0.00 +0.033 C ATOM 39 C LIG 1 0.548 -2.118 -1.826 0.00 0.00 +0.091 C BRANCH 36 40 ATOM 40 O LIG 1 1.040 -0.100 -4.036 0.00 0.00 -0.218 OA ATOM 41 H LIG 1 0.505 0.107 -3.254 0.00 0.00 +0.000 HD ENDBRANCH 36 40 BRANCH 37 42 ATOM 42 O LIG 1 2.247 -3.383 -2.940 0.00 0.00 -0.353 OA ATOM 43 C LIG 1 2.632 -3.994 -4.159 0.00 0.00 +0.174 C ENDBRANCH 37 42 ENDBRANCH 31 32 ENDBRANCH 14 31 BRANCH 17 44 ATOM 44 O LIG 1 -0.854 -0.089 2.532 0.00 0.00 -0.328 OA BRANCH 44 45 ATOM 45 C LIG 1 -1.917 0.098 1.601 0.00 0.00 +0.278 C ATOM 46 O LIG 1 -1.401 0.366 0.295 0.00 0.00 -0.330 OA ATOM 47 C LIG 1 -2.436 0.499 -0.687 0.00 0.00 +0.119 C ATOM 48 C LIG 1 -1.768 0.705 -2.040 0.00 0.00 +0.032 C ATOM 49 C LIG 1 -3.355 1.677 -0.342 0.00 0.00 +0.049 C ATOM 50 C LIG 1 -3.922 1.506 1.073 0.00 0.00 +0.106 C ATOM 51 C LIG 1 -2.788 1.265 2.077 0.00 0.00 +0.239 C BRANCH 50 52 ATOM 52 N LIG 1 -4.716 2.675 1.444 0.00 0.00 -0.268 NA ATOM 53 C LIG 1 -5.465 3.172 0.289 0.00 0.00 +0.090 C ATOM 54 C LIG 1 -5.627 2.348 2.540 0.00 0.00 +0.090 C ENDBRANCH 50 52 BRANCH 51 55 ATOM 55 O LIG 1 -1.956 2.426 2.171 0.00 0.00 -0.446 OA BRANCH 55 56 ATOM 56 C LIG 1 -1.853 2.977 3.418 0.00 0.00 +0.318 C ATOM 57 O LIG 1 -2.402 2.565 4.430 0.00 0.00 -0.250 OA BRANCH 56 58 ATOM 58 C LIG 1 -0.954 4.192 3.343 0.00 0.00 +0.121 C BRANCH 58 59 ATOM 59 C LIG 1 0.429 3.870 2.779 0.00 0.00 +0.121 C BRANCH 59 60 ATOM 60 C LIG 1 1.315 5.092 2.666 0.00 0.00 +0.318 C ATOM 61 O LIG 1 1.000 6.227 2.997 0.00 0.00 -0.250 OA BRANCH 60 62 ATOM 62 O LIG 1 2.520 4.715 2.145 0.00 0.00 -0.449 OA BRANCH 62 63 ATOM 63 C LIG 1 3.478 5.767 1.984 0.00 0.00 +0.209 C ATOM 64 C LIG 1 4.750 5.191 1.401 0.00 0.00 +0.051 C ENDBRANCH 62 63 ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 51 55 ENDBRANCH 44 45 ENDBRANCH 17 44 TORSDOF 18 ENDMDL MODEL 426 REMARK Name = DCSD000453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.588 0.368 6.811 0.00 0.00 +0.152 C ATOM 2 O LIG 1 -1.128 1.066 7.672 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 0.766 0.754 6.191 0.00 0.00 +0.091 C ATOM 4 C LIG 1 1.041 2.234 6.475 0.00 0.00 +0.011 C ATOM 5 C LIG 1 1.872 -0.210 6.695 0.00 0.00 +0.190 C ATOM 6 C LIG 1 3.330 0.028 6.190 0.00 0.00 +0.191 C ATOM 7 C LIG 1 3.921 1.261 6.904 0.00 0.00 +0.039 C ATOM 8 C LIG 1 3.401 0.175 4.645 0.00 0.00 +0.199 C ATOM 9 O LIG 1 2.880 -1.021 4.019 0.00 0.00 -0.450 OA ATOM 10 C LIG 1 2.312 -0.886 2.786 0.00 0.00 +0.319 C ATOM 11 O LIG 1 2.128 0.184 2.215 0.00 0.00 -0.250 OA ATOM 12 C LIG 1 2.018 -2.245 2.142 0.00 0.00 +0.491 C ATOM 13 C LIG 1 2.068 -3.422 3.120 0.00 0.00 +0.027 C ATOM 14 C LIG 1 0.734 -2.274 1.269 0.00 0.00 +0.131 C ATOM 15 C LIG 1 -0.641 -2.437 1.992 0.00 0.00 +0.058 C ATOM 16 C LIG 1 -1.753 -2.454 0.927 0.00 0.00 +0.005 C ATOM 17 C LIG 1 -0.902 -1.394 3.115 0.00 0.00 +0.148 C ATOM 18 C LIG 1 -2.216 -1.543 3.944 0.00 0.00 +0.152 C ATOM 19 C LIG 1 -3.474 -1.382 3.081 0.00 0.00 -0.456 C ATOM 20 C LIG 1 -2.234 -0.566 5.156 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -1.260 -0.908 6.301 0.00 0.00 +0.174 C ATOM 22 C LIG 1 -1.958 -1.607 7.471 0.00 0.00 +0.008 C ENDROOT BRANCH 5 23 ATOM 23 O LIG 1 1.859 -0.164 8.129 0.00 0.00 -0.220 OA ATOM 24 H LIG 1 2.553 -0.770 8.422 0.00 0.00 +0.000 HD ENDBRANCH 5 23 BRANCH 6 25 ATOM 25 O LIG 1 4.121 -1.102 6.579 0.00 0.00 -0.219 OA ATOM 26 H LIG 1 5.016 -0.927 6.254 0.00 0.00 +0.000 HD ENDBRANCH 6 25 BRANCH 18 27 ATOM 27 O LIG 1 -2.244 -2.867 4.497 0.00 0.00 -0.223 OA ATOM 28 H LIG 1 -3.062 -2.924 5.009 0.00 0.00 +0.000 HD ENDBRANCH 18 27 BRANCH 8 29 ATOM 29 C LIG 1 4.811 0.418 4.093 0.00 0.00 +0.046 C ATOM 30 C LIG 1 4.800 0.559 2.609 0.00 0.00 +0.004 C ENDBRANCH 8 29 BRANCH 14 31 ATOM 31 O LIG 1 0.721 -1.176 0.358 0.00 0.00 -0.332 OA BRANCH 31 32 ATOM 32 C LIG 1 1.482 -1.461 -0.805 0.00 0.00 +0.237 C ATOM 33 O LIG 1 2.048 -0.261 -1.331 0.00 0.00 -0.330 OA ATOM 34 C LIG 1 2.850 -0.493 -2.495 0.00 0.00 +0.150 C ATOM 35 C LIG 1 3.489 0.836 -2.882 0.00 0.00 +0.035 C ATOM 36 C LIG 1 1.989 -1.084 -3.626 0.00 0.00 +0.204 C ATOM 37 C LIG 1 1.264 -2.364 -3.162 0.00 0.00 +0.128 C ATOM 38 C LIG 1 0.277 -2.901 -4.200 0.00 0.00 +0.033 C ATOM 39 C LIG 1 0.548 -2.118 -1.826 0.00 0.00 +0.091 C BRANCH 36 40 ATOM 40 O LIG 1 1.040 -0.100 -4.036 0.00 0.00 -0.218 OA ATOM 41 H LIG 1 0.505 0.107 -3.254 0.00 0.00 +0.000 HD ENDBRANCH 36 40 BRANCH 37 42 ATOM 42 O LIG 1 2.247 -3.383 -2.940 0.00 0.00 -0.353 OA ATOM 43 C LIG 1 2.632 -3.994 -4.159 0.00 0.00 +0.174 C ENDBRANCH 37 42 ENDBRANCH 31 32 ENDBRANCH 14 31 BRANCH 17 44 ATOM 44 O LIG 1 -0.854 -0.089 2.532 0.00 0.00 -0.329 OA BRANCH 44 45 ATOM 45 C LIG 1 -1.917 0.098 1.601 0.00 0.00 +0.268 C ATOM 46 O LIG 1 -1.401 0.366 0.295 0.00 0.00 -0.331 OA ATOM 47 C LIG 1 -2.436 0.499 -0.687 0.00 0.00 +0.119 C ATOM 48 C LIG 1 -1.768 0.705 -2.040 0.00 0.00 +0.032 C ATOM 49 C LIG 1 -3.355 1.677 -0.342 0.00 0.00 +0.048 C ATOM 50 C LIG 1 -3.922 1.506 1.073 0.00 0.00 +0.096 C ATOM 51 C LIG 1 -2.788 1.265 2.077 0.00 0.00 +0.222 C BRANCH 50 52 ATOM 52 N LIG 1 -4.716 2.675 1.444 0.00 0.00 -0.269 NA ATOM 53 C LIG 1 -5.795 2.888 0.479 0.00 0.00 +0.090 C ATOM 54 C LIG 1 -5.260 2.517 2.792 0.00 0.00 +0.090 C ENDBRANCH 50 52 BRANCH 51 55 ATOM 55 O LIG 1 -1.956 2.426 2.171 0.00 0.00 -0.216 OA ATOM 56 H LIG 1 -1.602 2.578 1.283 0.00 0.00 +0.000 HD ENDBRANCH 51 55 ENDBRANCH 44 45 ENDBRANCH 17 44 TORSDOF 12 ENDMDL MODEL 427 REMARK Name = DCSD000455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.979 2.851 -2.073 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.234 2.486 -1.182 0.00 0.00 +0.025 C ATOM 3 C LIG 1 1.053 1.199 -1.818 0.00 0.00 +0.012 C ATOM 4 C LIG 1 0.905 -0.218 -1.151 0.00 0.00 +0.010 C ATOM 5 C LIG 1 0.741 -0.313 0.484 0.00 0.00 +0.032 C ATOM 6 C LIG 1 -0.125 -1.466 1.016 0.00 0.00 -0.030 A ATOM 7 C LIG 1 -1.022 -2.187 0.247 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -1.089 -1.833 -1.113 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -1.723 -3.229 0.962 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -1.693 -3.658 2.205 0.00 0.00 +0.195 A ATOM 11 O LIG 1 -2.772 -3.968 2.752 0.00 0.00 -0.287 OA ATOM 12 C LIG 1 -0.733 -2.818 2.880 0.00 0.00 +0.042 A ATOM 13 C LIG 1 -0.087 -1.924 2.393 0.00 0.00 -0.002 A ATOM 14 C LIG 1 0.122 0.950 0.875 0.00 0.00 -0.000 C ATOM 15 C LIG 1 -0.251 -0.944 -1.709 0.00 0.00 +0.001 C ATOM 16 C LIG 1 2.436 1.711 -1.730 0.00 0.00 -0.002 C ATOM 17 C LIG 1 2.598 3.025 -1.434 0.00 0.00 +0.033 C ATOM 18 C LIG 1 1.319 3.579 -1.190 0.00 0.00 +0.152 C ATOM 19 O LIG 1 1.180 4.672 -0.595 0.00 0.00 -0.223 OA ATOM 20 C LIG 1 -0.113 2.086 0.179 0.00 0.00 +0.002 C ENDROOT TORSDOF 0 ENDMDL MODEL 428 REMARK Name = DCSD000456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.932 -3.085 -0.337 0.00 0.00 +0.007 C ATOM 2 C LIG 1 -2.012 -1.642 -0.881 0.00 0.00 +0.048 C ATOM 3 C LIG 1 -2.326 -0.562 0.318 0.00 0.00 +0.016 C ATOM 4 C LIG 1 -1.166 0.370 0.829 0.00 0.00 +0.010 C ATOM 5 C LIG 1 -0.047 0.910 -0.250 0.00 0.00 +0.032 C ATOM 6 C LIG 1 1.378 1.114 0.290 0.00 0.00 -0.030 A ATOM 7 C LIG 1 1.850 0.567 1.470 0.00 0.00 -0.023 A ATOM 8 C LIG 1 0.922 -0.189 2.211 0.00 0.00 +0.026 C ATOM 9 C LIG 1 3.223 0.899 1.778 0.00 0.00 +0.037 A ATOM 10 C LIG 1 4.139 1.627 1.178 0.00 0.00 +0.195 A ATOM 11 O LIG 1 5.315 1.208 1.165 0.00 0.00 -0.287 OA ATOM 12 C LIG 1 3.514 2.119 -0.025 0.00 0.00 +0.042 A ATOM 13 C LIG 1 2.382 1.913 -0.388 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -0.004 -0.109 -1.295 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -0.396 -0.288 1.902 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -3.412 0.214 -0.306 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -3.925 -0.288 -1.453 0.00 0.00 +0.064 C ATOM 18 C LIG 1 -3.203 -1.464 -1.852 0.00 0.00 +0.149 C ATOM 19 O LIG 1 -3.505 -2.136 -2.821 0.00 0.00 -0.296 OA ATOM 20 C LIG 1 -0.796 -1.179 -1.536 0.00 0.00 +0.007 C ENDROOT TORSDOF 0 ENDMDL MODEL 429 REMARK Name = DCSD000457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.036 -1.170 -1.482 0.00 0.00 +0.258 A ATOM 2 C LIG 1 -1.150 -2.422 -2.111 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.093 -2.657 -3.116 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -2.185 -3.913 -3.726 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.302 -4.917 -3.292 0.00 0.00 +0.083 A ATOM 6 N LIG 1 -0.392 -4.695 -2.325 0.00 0.00 -0.245 NA ATOM 7 C LIG 1 -1.389 -6.169 -3.895 0.00 0.00 -0.220 A ATOM 8 C LIG 1 -2.320 -6.435 -4.902 0.00 0.00 +0.433 A ATOM 9 C LIG 1 -3.189 -5.437 -5.325 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -3.123 -4.177 -4.739 0.00 0.00 -0.203 A ATOM 11 C LIG 1 -0.308 -3.484 -1.741 0.00 0.00 +0.084 A ATOM 12 C LIG 1 0.633 -3.256 -0.741 0.00 0.00 +0.037 A ATOM 13 C LIG 1 0.750 -2.013 -0.114 0.00 0.00 +0.091 A ATOM 14 C LIG 1 -0.086 -0.968 -0.484 0.00 0.00 +0.018 A ENDROOT BRANCH 3 15 ATOM 15 N LIG 1 -2.964 -1.611 -3.524 0.00 0.00 -0.128 N ATOM 16 H LIG 1 -3.660 -1.808 -4.207 0.00 0.00 +0.048 HD ATOM 17 H LIG 1 -2.916 -0.738 -3.049 0.00 0.00 -0.211 HD ENDBRANCH 3 15 BRANCH 13 18 ATOM 18 N LIG 1 1.716 -1.821 0.896 0.00 0.00 -0.128 N ATOM 19 H LIG 1 2.343 -2.567 1.119 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 1.822 -0.914 1.304 0.00 0.00 +0.000 HD ENDBRANCH 13 18 BRANCH 9 21 ATOM 21 O LIG 1 -4.097 -5.691 -6.305 0.00 0.00 -0.475 OA BRANCH 21 22 ATOM 22 C LIG 1 -3.741 -6.665 -7.286 0.00 0.00 +0.205 C ATOM 23 C LIG 1 -4.426 -6.323 -8.592 0.00 0.00 +0.051 C ENDBRANCH 21 22 ENDBRANCH 9 21 TORSDOF 4 ENDMDL MODEL 430 REMARK Name = DCSD000458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.022 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.026 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.017 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.059 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.248 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.321 0.876 1.060 0.00 0.00 +0.124 C ATOM 8 S LIG 1 2.687 2.331 1.805 0.00 0.00 -0.031 S BRANCH 7 9 ATOM 9 N LIG 1 2.878 0.537 -0.153 0.00 0.00 -0.120 N ATOM 10 H LIG 1 3.540 1.152 -0.614 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 2.664 -0.334 -0.628 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 4 12 ATOM 12 C LIG 1 0.981 -2.130 4.758 0.00 0.00 +0.046 C ATOM 13 C LIG 1 0.394 -1.300 5.896 0.00 0.00 +0.007 C ENDBRANCH 4 12 TORSDOF 3 ENDMDL MODEL 431 REMARK Name = DCSD000459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.517 1.324 -1.723 0.00 0.00 -0.249 OA ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.350 2.457 -2.095 0.00 0.00 +0.042 NA ATOM 3 H LIG 1 2.183 3.078 -1.305 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 3.278 2.058 -1.959 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 6 ATOM 5 C LIG 1 1.062 -0.268 -0.001 0.00 0.00 +0.037 C ATOM 6 C LIG 1 1.910 0.913 -0.422 0.00 0.00 +0.170 C ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 432 REMARK Name = DCSD000460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.979 -3.598 -3.273 0.00 0.00 +0.061 A ATOM 2 S LIG 1 5.478 -3.879 -2.488 0.00 0.00 -0.048 S ATOM 3 C LIG 1 5.274 -2.410 -1.625 0.00 0.00 +0.201 A ATOM 4 N LIG 1 4.178 -1.730 -1.877 0.00 0.00 -0.218 NA ATOM 5 C LIG 1 3.437 -2.413 -2.823 0.00 0.00 +0.135 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 6.229 -2.022 -0.738 0.00 0.00 -0.100 N ATOM 7 H LIG 1 7.092 -2.560 -0.606 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 6.167 -1.129 -0.237 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 2.146 -1.866 -3.297 0.00 0.00 +0.288 C ATOM 10 O LIG 1 1.458 -2.414 -4.146 0.00 0.00 -0.278 OA BRANCH 9 11 ATOM 11 C LIG 1 1.628 -0.571 -2.757 0.00 0.00 +0.382 C ATOM 12 O LIG 1 1.433 0.386 -3.481 0.00 0.00 -0.241 OA BRANCH 11 13 ATOM 13 O LIG 1 1.431 -0.717 -1.433 0.00 0.00 -0.443 OA BRANCH 13 14 ATOM 14 C LIG 1 0.908 0.437 -0.769 0.00 0.00 +0.209 C ATOM 15 C LIG 1 0.741 0.124 0.703 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 5 9 TORSDOF 5 ENDMDL MODEL 433 REMARK Name = DCSD000461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.791 -1.695 4.842 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.748 -1.716 6.236 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.669 -1.143 6.910 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.633 -0.549 6.189 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.676 -0.527 4.795 0.00 0.00 +0.000 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.886 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.448 0.010 0.618 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.404 -0.011 2.012 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.238 -2.126 1.945 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.281 -2.105 0.551 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 4 13 ATOM 13 C LIG 1 1.624 -1.165 8.356 0.00 0.00 +0.000 A ATOM 14 C LIG 1 1.020 -2.233 9.019 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.977 -2.254 10.413 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.539 -1.207 11.144 0.00 0.00 +0.000 A ATOM 17 C LIG 1 2.143 -0.140 10.480 0.00 0.00 +0.000 A ATOM 18 C LIG 1 2.186 -0.118 9.086 0.00 0.00 +0.000 A ENDBRANCH 4 13 TORSDOF 2 ENDMDL MODEL 434 REMARK Name = DCSD000462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.341 C ATOM 8 O LIG 1 4.168 -2.256 -1.326 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 4.958 -2.759 0.777 0.00 0.00 -0.445 OA BRANCH 9 10 ATOM 10 C LIG 1 6.116 -3.377 0.204 0.00 0.00 +0.209 C ATOM 11 C LIG 1 6.998 -3.898 1.319 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.287 OA ATOM 13 H LIG 1 -0.923 0.445 1.978 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 4 ENDMDL MODEL 435 REMARK Name = DCSD000463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.209 -0.135 -3.527 0.00 0.00 -0.000 C ATOM 2 C LIG 1 1.215 -1.121 -3.138 0.00 0.00 -0.003 C ATOM 3 C LIG 1 1.447 -1.404 -1.836 0.00 0.00 -0.005 C ATOM 4 C LIG 1 0.659 -0.691 -0.845 0.00 0.00 +0.077 C ATOM 5 N LIG 1 0.802 -0.869 0.508 0.00 0.00 -0.248 NA ATOM 6 C LIG 1 -0.085 -0.026 0.964 0.00 0.00 +0.080 C ATOM 7 C LIG 1 -0.367 0.271 2.424 0.00 0.00 +0.138 C ATOM 8 O LIG 1 -1.487 1.147 2.592 0.00 0.00 -0.352 OA ATOM 9 C LIG 1 -1.558 2.231 1.660 0.00 0.00 +0.147 C ATOM 10 C LIG 1 -1.846 1.702 0.258 0.00 0.00 +0.060 C ATOM 11 C LIG 1 -0.821 0.700 -0.088 0.00 0.00 -0.002 C ATOM 12 C LIG 1 -0.267 0.221 -1.205 0.00 0.00 +0.015 C ATOM 13 C LIG 1 -0.511 0.518 -2.594 0.00 0.00 +0.001 C ENDROOT BRANCH 3 14 ATOM 14 C LIG 1 2.465 -2.403 -1.384 0.00 0.00 +0.028 C ATOM 15 C LIG 1 1.840 -3.777 -1.272 0.00 0.00 +0.005 C ENDBRANCH 3 14 BRANCH 7 16 ATOM 16 C LIG 1 0.874 0.890 3.072 0.00 0.00 +0.034 C ATOM 17 C LIG 1 0.642 1.200 4.513 0.00 0.00 +0.003 C ENDBRANCH 7 16 BRANCH 7 18 ATOM 18 C LIG 1 -0.729 -1.032 3.139 0.00 0.00 +0.147 C BRANCH 18 19 ATOM 19 C LIG 1 -1.587 -1.995 2.324 0.00 0.00 +0.368 C ATOM 20 O LIG 1 -1.029 -3.110 2.106 0.00 0.00 -0.245 OA ATOM 21 O LIG 1 -2.726 -1.587 1.966 0.00 0.00 -0.245 OA ENDBRANCH 18 19 ENDBRANCH 7 18 TORSDOF 4 ENDMDL MODEL 436 REMARK Name = DCSD000464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N ALA A 1 -1.829 0.102 4.672 0.00 0.00 -0.159 N ATOM 2 H ALA A 1 -1.313 -0.442 5.356 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -1.799 0.853 2.477 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA ALA A 1 -3.080 0.698 5.079 0.00 0.00 +0.201 C ATOM 6 CB ALA A 1 -2.841 2.120 5.565 0.00 0.00 +0.036 C BRANCH 5 7 ATOM 7 C ALA A 1 -3.810 -0.200 6.092 0.00 0.00 +0.384 C ATOM 8 OXT ALA A 1 -3.513 -1.427 6.013 0.00 0.00 -0.244 OA ATOM 9 O ALA A 1 -4.614 0.375 6.878 0.00 0.00 -0.244 OA ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 3 10 ATOM 10 O UNK A 0 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C UNK A 0 0.561 -0.399 2.072 0.00 0.00 +0.138 C ATOM 12 C UNK A 0 -0.349 -1.022 1.015 0.00 0.00 +0.044 C ATOM 13 C UNK A 0 1.854 -1.200 2.207 0.00 0.00 +0.044 C ATOM 14 C UNK A 0 0.865 1.060 1.736 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 4 ENDMDL MODEL 437 REMARK Name = DCSD000465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.048 -2.797 1.496 0.00 0.00 +0.104 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -3.395 -2.086 2.255 0.00 0.00 +0.055 A ATOM 3 S LIG 1 -4.713 -2.759 3.120 0.00 0.00 -0.029 S ATOM 4 C LIG 1 -3.814 -4.208 3.314 0.00 0.00 +0.273 A ATOM 5 N LIG 1 -2.611 -4.226 2.784 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -2.373 -3.009 2.176 0.00 0.00 +0.080 A BRANCH 4 7 ATOM 7 N LIG 1 -4.467 -5.211 4.019 0.00 0.00 -0.033 N ATOM 8 H LIG 1 -5.442 -5.045 4.339 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -3.977 -6.509 4.334 0.00 0.00 +0.541 C BRANCH 9 10 ATOM 10 N LIG 1 -2.731 -6.962 3.910 0.00 0.00 +0.136 N ATOM 11 H LIG 1 -2.096 -6.340 3.414 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -2.376 -7.884 4.142 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 N LIG 1 -4.784 -7.389 5.057 0.00 0.00 +0.136 N ATOM 14 H LIG 1 -5.703 -7.109 5.389 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -4.474 -8.334 5.269 0.00 0.00 +0.000 HD ENDBRANCH 9 13 ENDBRANCH 4 7 ENDBRANCH 1 6 BRANCH 1 16 ATOM 16 S LIG 1 0.284 -2.492 2.679 0.00 0.00 -0.133 S BRANCH 16 17 ATOM 17 C LIG 1 1.648 -2.298 1.491 0.00 0.00 +0.071 C BRANCH 17 18 ATOM 18 C LIG 1 2.192 -3.640 1.010 0.00 0.00 +0.140 C BRANCH 18 19 ATOM 19 C LIG 1 2.734 -4.483 2.141 0.00 0.00 +0.420 C ATOM 20 N LIG 1 3.953 -4.333 2.540 0.00 0.00 +0.194 NA ATOM 21 H LIG 1 4.153 -4.979 3.309 0.00 0.00 +0.000 HD BRANCH 19 22 ATOM 22 N LIG 1 1.815 -5.421 2.706 0.00 0.00 +0.143 N ATOM 23 H LIG 1 0.868 -5.449 2.304 0.00 0.00 +0.000 HD BRANCH 22 24 ATOM 24 S LIG 1 2.048 -6.358 4.120 0.00 0.00 +0.246 S ATOM 25 O LIG 1 3.453 -6.692 4.252 0.00 0.00 -0.112 OA ATOM 26 O LIG 1 1.038 -7.399 4.141 0.00 0.00 -0.112 OA BRANCH 24 27 ATOM 27 N LIG 1 1.646 -5.202 5.311 0.00 0.00 +0.079 NA ATOM 28 H LIG 1 2.302 -4.426 5.461 0.00 0.00 +0.000 HD ATOM 29 H LIG 1 0.659 -4.931 5.397 0.00 0.00 +0.000 HD ENDBRANCH 24 27 ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 11 ENDMDL MODEL 438 REMARK Name = DCSD000466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.905 -3.218 -0.586 0.00 0.00 +0.031 A ATOM 2 C LIG 1 4.779 -2.525 -1.790 0.00 0.00 +0.026 A ATOM 3 C LIG 1 3.676 -1.698 -2.007 0.00 0.00 +0.108 A ATOM 4 C LIG 1 2.699 -1.566 -1.021 0.00 0.00 +0.174 A ATOM 5 C LIG 1 2.825 -2.260 0.183 0.00 0.00 +0.039 A ATOM 6 C LIG 1 3.927 -3.086 0.400 0.00 0.00 +0.010 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.564 -1.011 -3.218 0.00 0.00 -0.174 N ATOM 8 H LIG 1 2.733 -0.419 -3.323 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 4.444 -1.030 -4.307 0.00 0.00 +0.276 C ATOM 10 O LIG 1 5.495 -1.656 -4.404 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 3.969 -0.147 -5.441 0.00 0.00 +0.229 C BRANCH 11 12 ATOM 12 O LIG 1 4.907 -0.214 -6.495 0.00 0.00 -0.342 OA ATOM 13 C LIG 1 4.521 0.598 -7.600 0.00 0.00 +0.175 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 4 14 ATOM 14 N LIG 1 1.560 -0.725 -1.223 0.00 0.00 -0.068 N ATOM 15 H LIG 1 1.219 -0.641 -2.180 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 0.851 -0.039 -0.223 0.00 0.00 +0.459 C ATOM 17 N LIG 1 -0.513 0.288 -0.375 0.00 0.00 +0.040 N ATOM 18 H LIG 1 -0.975 0.743 0.410 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -1.375 0.005 -1.493 0.00 0.00 +0.505 C ATOM 20 O LIG 1 -1.016 -0.585 -2.503 0.00 0.00 -0.206 OA BRANCH 16 21 ATOM 21 N LIG 1 1.529 0.391 0.940 0.00 0.00 +0.040 N ATOM 22 H LIG 1 2.522 0.161 0.966 0.00 0.00 +0.000 HD ATOM 23 C LIG 1 1.040 1.104 2.096 0.00 0.00 +0.505 C ATOM 24 O LIG 1 -0.134 1.438 2.185 0.00 0.00 -0.206 OA BRANCH 23 25 ATOM 25 O LIG 1 1.998 1.344 3.034 0.00 0.00 -0.417 OA ATOM 26 C LIG 1 1.563 2.044 4.205 0.00 0.00 +0.259 C ENDBRANCH 23 25 ENDBRANCH 16 21 BRANCH 19 27 ATOM 27 O LIG 1 -2.629 0.488 -1.259 0.00 0.00 -0.417 OA ATOM 28 C LIG 1 -3.581 0.271 -2.305 0.00 0.00 +0.259 C ENDBRANCH 19 27 ENDBRANCH 14 16 ENDBRANCH 4 14 BRANCH 1 29 ATOM 29 S LIG 1 6.313 -4.274 -0.307 0.00 0.00 -0.087 S BRANCH 29 33 ATOM 30 C LIG 1 9.759 -1.285 -0.675 0.00 0.00 +0.000 A ATOM 31 C LIG 1 9.688 -2.377 -1.539 0.00 0.00 +0.001 A ATOM 32 C LIG 1 8.638 -3.288 -1.427 0.00 0.00 +0.006 A ATOM 33 C LIG 1 7.658 -3.107 -0.451 0.00 0.00 +0.029 A ATOM 34 C LIG 1 7.729 -2.014 0.413 0.00 0.00 +0.006 A ATOM 35 C LIG 1 8.779 -1.103 0.301 0.00 0.00 +0.001 A ENDBRANCH 29 33 ENDBRANCH 1 29 TORSDOF 10 ENDMDL MODEL 439 REMARK Name = DCSD000467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.660 4.321 5.418 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -3.463 5.147 4.630 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -3.100 5.418 3.311 0.00 0.00 +0.071 A ATOM 4 C LIG 1 -1.936 4.864 2.779 0.00 0.00 -0.000 A ATOM 5 C LIG 1 -1.133 4.039 3.567 0.00 0.00 -0.021 A ATOM 6 C LIG 1 -1.496 3.767 4.886 0.00 0.00 -0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.958 6.302 2.469 0.00 0.00 +0.419 C ATOM 8 F LIG 1 -4.429 5.669 1.355 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -3.312 7.415 2.012 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -5.063 6.772 3.119 0.00 0.00 -0.166 F ENDBRANCH 3 7 BRANCH 5 11 ATOM 11 C LIG 1 0.127 3.438 2.992 0.00 0.00 +0.044 C BRANCH 11 12 ATOM 12 C LIG 1 -0.093 2.067 2.326 0.00 0.00 +0.077 C ATOM 13 C LIG 1 -1.065 2.138 1.148 0.00 0.00 +0.019 C BRANCH 12 14 ATOM 14 N LIG 1 1.189 1.550 1.836 0.00 0.00 -0.219 NA ATOM 15 H LIG 1 1.006 0.807 1.167 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 1.985 1.032 2.936 0.00 0.00 +0.089 C ATOM 17 C LIG 1 3.291 0.501 2.450 0.00 0.00 +0.020 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 5 ENDMDL MODEL 440 REMARK Name = DCSD000468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.478 -0.578 0.044 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -3.228 -1.781 -0.615 0.00 0.00 +0.039 A ATOM 3 C LIG 1 -2.144 -2.572 -0.236 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.309 -2.159 0.802 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.558 -0.956 1.461 0.00 0.00 +0.139 A ATOM 6 C LIG 1 -2.643 -0.165 1.082 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -4.099 -2.212 -1.698 0.00 0.00 +0.196 C ATOM 8 O LIG 1 -4.715 -3.285 -1.615 0.00 0.00 -0.287 OA BRANCH 7 9 ATOM 9 C LIG 1 -4.293 -1.404 -2.939 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -5.503 -1.466 -3.630 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -5.684 -0.711 -4.788 0.00 0.00 +0.011 A ATOM 12 C LIG 1 -4.655 0.106 -5.257 0.00 0.00 +0.058 A ATOM 13 CL LIG 1 -4.880 1.038 -6.686 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -3.445 0.168 -4.566 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -3.264 -0.587 -3.408 0.00 0.00 +0.004 A ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 16 ATOM 16 O LIG 1 -0.738 -0.550 2.482 0.00 0.00 -0.472 OA BRANCH 16 17 ATOM 17 C LIG 1 0.382 0.249 2.125 0.00 0.00 +0.221 C ATOM 18 C LIG 1 1.268 -0.563 1.182 0.00 0.00 +0.055 C ATOM 19 C LIG 1 1.133 0.608 3.403 0.00 0.00 +0.055 C BRANCH 17 20 ATOM 20 C LIG 1 -0.089 1.534 1.449 0.00 0.00 +0.353 C ATOM 21 O LIG 1 0.242 1.875 0.320 0.00 0.00 -0.246 OA BRANCH 20 22 ATOM 22 O LIG 1 -0.890 2.253 2.289 0.00 0.00 -0.450 OA BRANCH 22 23 ATOM 23 C LIG 1 -1.363 3.502 1.775 0.00 0.00 +0.169 C ATOM 24 C LIG 1 -0.355 4.593 2.106 0.00 0.00 +0.047 C ATOM 25 C LIG 1 -2.733 3.800 2.364 0.00 0.00 +0.047 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 5 16 TORSDOF 7 ENDMDL MODEL 441 REMARK Name = DCSD000469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.218 -4.155 -6.316 0.00 0.00 +0.150 A ATOM 2 C LIG 1 -1.312 -3.326 -6.559 0.00 0.00 +0.041 A ATOM 3 C LIG 1 -1.637 -2.965 -7.866 0.00 0.00 +0.040 A ATOM 4 C LIG 1 -0.866 -3.432 -8.931 0.00 0.00 +0.139 A ATOM 5 C LIG 1 0.229 -4.262 -8.688 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.553 -4.623 -7.380 0.00 0.00 +0.041 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.108 -4.521 -4.999 0.00 0.00 -0.409 OA BRANCH 7 11 ATOM 8 C LIG 1 3.128 -1.199 -3.387 0.00 0.00 +0.023 A ATOM 9 C LIG 1 2.274 -2.289 -3.606 0.00 0.00 +0.122 A ATOM 10 N LIG 1 1.535 -2.659 -4.703 0.00 0.00 -0.174 NA ATOM 11 C LIG 1 0.939 -3.764 -4.308 0.00 0.00 +0.402 A ATOM 12 O LIG 1 1.220 -4.163 -3.036 0.00 0.00 -0.408 OA ATOM 13 C LIG 1 2.084 -3.208 -2.583 0.00 0.00 +0.169 A ATOM 14 C LIG 1 2.684 -3.135 -1.332 0.00 0.00 +0.051 A ATOM 15 C LIG 1 3.533 -2.042 -1.131 0.00 0.00 +0.061 A ATOM 16 CL LIG 1 4.325 -1.862 0.391 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 3.753 -1.092 -2.136 0.00 0.00 +0.013 A ENDBRANCH 7 11 ENDBRANCH 1 7 BRANCH 4 18 ATOM 18 O LIG 1 -1.183 -3.080 -10.207 0.00 0.00 -0.468 OA BRANCH 18 19 ATOM 19 C LIG 1 -0.193 -2.369 -10.949 0.00 0.00 +0.268 C ATOM 20 C LIG 1 -0.759 -1.007 -11.301 0.00 0.00 +0.060 C BRANCH 19 21 ATOM 21 C LIG 1 0.200 -3.245 -12.146 0.00 0.00 +0.404 C ATOM 22 O LIG 1 1.408 -3.621 -12.144 0.00 0.00 -0.242 OA ATOM 23 O LIG 1 -0.708 -3.483 -12.990 0.00 0.00 -0.242 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 4 18 TORSDOF 5 ENDMDL MODEL 442 REMARK Name = DCSD000470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.417 1.997 0.736 0.00 0.00 +0.039 C ATOM 2 C LIG 1 -0.846 2.171 1.586 0.00 0.00 +0.021 C ATOM 3 C LIG 1 -0.719 1.446 2.927 0.00 0.00 +0.072 C ATOM 4 N LIG 1 -0.421 0.021 2.733 0.00 0.00 -0.273 NA ATOM 5 C LIG 1 0.831 -0.163 1.986 0.00 0.00 +0.072 C ATOM 6 C LIG 1 0.757 0.508 0.612 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.247 2.637 -0.638 0.00 0.00 +0.164 C BRANCH 7 11 ATOM 8 C LIG 1 3.895 2.162 -2.919 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.740 1.479 -3.300 0.00 0.00 -0.000 A ATOM 10 C LIG 1 1.565 1.633 -2.565 0.00 0.00 -0.002 A ATOM 11 C LIG 1 1.544 2.469 -1.449 0.00 0.00 +0.009 A ATOM 12 C LIG 1 2.699 3.151 -1.068 0.00 0.00 -0.002 A ATOM 13 C LIG 1 3.875 2.998 -1.803 0.00 0.00 -0.000 A ENDBRANCH 7 11 BRANCH 7 14 ATOM 14 C LIG 1 -0.201 4.110 -0.631 0.00 0.00 +0.009 A ATOM 15 C LIG 1 0.247 4.969 0.372 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -0.159 6.304 0.379 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -1.011 6.779 -0.618 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -1.458 5.920 -1.621 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -1.053 4.585 -1.628 0.00 0.00 -0.002 A ENDBRANCH 7 14 BRANCH 7 20 ATOM 20 O LIG 1 -0.816 1.885 -1.263 0.00 0.00 -0.217 OA ATOM 21 H LIG 1 -1.594 2.031 -0.711 0.00 0.00 +0.000 HD ENDBRANCH 7 20 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -0.354 -0.669 4.021 0.00 0.00 +0.072 C BRANCH 22 23 ATOM 23 C LIG 1 -1.731 -0.864 4.648 0.00 0.00 +0.020 C BRANCH 23 24 ATOM 24 C LIG 1 -2.656 -1.719 3.774 0.00 0.00 +0.039 C BRANCH 24 25 ATOM 25 C LIG 1 -4.014 -2.003 4.435 0.00 0.00 +0.174 C BRANCH 25 26 ATOM 26 C LIG 1 -4.851 -0.766 4.670 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -5.183 0.064 3.600 0.00 0.00 -0.002 A ATOM 28 C LIG 1 -5.955 1.206 3.816 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -6.394 1.517 5.103 0.00 0.00 -0.013 A ATOM 30 C LIG 1 -6.062 0.687 6.173 0.00 0.00 -0.004 A ATOM 31 C LIG 1 -5.290 -0.455 5.957 0.00 0.00 -0.002 A BRANCH 29 32 ATOM 32 C LIG 1 -7.221 2.736 5.335 0.00 0.00 +0.113 C ATOM 33 C LIG 1 -7.445 3.667 4.106 0.00 0.00 +0.016 C ATOM 34 C LIG 1 -8.630 2.353 5.857 0.00 0.00 +0.016 C BRANCH 32 35 ATOM 35 C LIG 1 -6.473 3.686 6.339 0.00 0.00 +0.367 C ATOM 36 O LIG 1 -5.697 4.529 5.800 0.00 0.00 -0.245 OA ATOM 37 O LIG 1 -6.698 3.498 7.569 0.00 0.00 -0.245 OA ENDBRANCH 32 35 ENDBRANCH 29 32 ENDBRANCH 25 26 BRANCH 25 38 ATOM 38 O LIG 1 -4.763 -2.888 3.599 0.00 0.00 -0.218 OA ATOM 39 H LIG 1 -4.208 -3.670 3.464 0.00 0.00 +0.000 HD ENDBRANCH 25 38 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 12 ENDMDL MODEL 443 REMARK Name = DCSD000471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.883 0.439 1.843 0.00 0.00 +0.005 C ATOM 2 C LIG 1 2.081 0.394 0.491 0.00 0.00 +0.029 C ATOM 3 C LIG 1 2.429 -1.038 -0.289 0.00 0.00 +0.117 C ATOM 4 N LIG 1 2.319 -1.002 -1.792 0.00 0.00 -0.209 NA ATOM 5 C LIG 1 2.847 0.073 -2.414 0.00 0.00 +0.264 C ATOM 6 O LIG 1 3.207 0.152 -3.581 0.00 0.00 -0.268 OA ATOM 7 C LIG 1 2.905 1.242 -1.579 0.00 0.00 +0.055 C ATOM 8 C LIG 1 1.454 -1.994 0.234 0.00 0.00 +0.016 C ATOM 9 C LIG 1 0.358 -1.814 1.011 0.00 0.00 -0.003 C ATOM 10 C LIG 1 -0.229 -0.596 1.582 0.00 0.00 +0.006 C ATOM 11 C LIG 1 -1.799 -0.658 1.491 0.00 0.00 +0.009 C ATOM 12 C LIG 1 -2.523 -0.284 0.059 0.00 0.00 +0.005 C ATOM 13 C LIG 1 -3.640 0.670 0.496 0.00 0.00 +0.078 C ATOM 14 C LIG 1 -3.493 1.024 1.859 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -1.528 0.448 -0.716 0.00 0.00 -0.000 C ATOM 16 C LIG 1 -0.271 0.843 -0.404 0.00 0.00 -0.004 C ATOM 17 C LIG 1 -3.076 -1.551 -0.630 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -2.450 0.328 2.373 0.00 0.00 -0.004 C ATOM 19 C LIG 1 0.531 0.630 0.807 0.00 0.00 +0.014 C ATOM 20 C LIG 1 2.597 1.409 -0.439 0.00 0.00 -0.021 C ENDROOT BRANCH 13 21 ATOM 21 C LIG 1 -4.604 1.285 -0.402 0.00 0.00 +0.241 C ATOM 22 O LIG 1 -4.680 0.928 -1.586 0.00 0.00 -0.273 OA ATOM 23 N LIG 1 -5.333 2.224 0.218 0.00 0.00 -0.209 NA BRANCH 23 24 ATOM 24 C LIG 1 -6.319 2.877 -0.632 0.00 0.00 +0.079 C ATOM 25 C LIG 1 -5.567 3.557 -1.799 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -7.290 1.794 -1.156 0.00 0.00 +0.022 C ATOM 27 C LIG 1 -7.069 3.922 0.227 0.00 0.00 +0.022 C ENDBRANCH 23 24 ENDBRANCH 13 21 TORSDOF 2 ENDMDL MODEL 444 REMARK Name = DCSD000472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.274 0.557 3.912 0.00 0.00 +0.036 A ATOM 2 C LIG 1 1.455 0.516 2.532 0.00 0.00 +0.156 A ATOM 3 F LIG 1 1.355 1.645 1.817 0.00 0.00 -0.203 F ATOM 4 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.105 A ATOM 5 C LIG 1 1.840 -1.867 2.664 0.00 0.00 +0.171 A ATOM 6 F LIG 1 2.112 -2.996 1.991 0.00 0.00 -0.201 F ATOM 7 C LIG 1 1.659 -1.847 4.058 0.00 0.00 +0.092 A ATOM 8 N LIG 1 1.766 -3.045 4.825 0.00 0.00 -0.321 N ATOM 9 C LIG 1 1.577 -3.060 6.100 0.00 0.00 +0.086 C ATOM 10 C LIG 1 1.231 -1.836 6.877 0.00 0.00 +0.136 C ATOM 11 C LIG 1 1.185 -0.541 6.126 0.00 0.00 +0.205 C ATOM 12 O LIG 1 0.995 0.535 6.684 0.00 0.00 -0.286 OA ATOM 13 C LIG 1 1.374 -0.619 4.669 0.00 0.00 +0.059 A ENDROOT BRANCH 4 14 ATOM 14 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.301 N ATOM 15 C LIG 1 2.467 0.431 -0.174 0.00 0.00 +0.108 C ATOM 16 C LIG 1 3.049 0.023 -1.530 0.00 0.00 +0.094 C ATOM 17 N LIG 1 2.060 -0.710 -2.330 0.00 0.00 -0.269 NA ATOM 18 C LIG 1 2.609 -1.047 -3.643 0.00 0.00 +0.090 C ATOM 19 C LIG 1 1.644 -1.925 -1.619 0.00 0.00 +0.094 C ATOM 20 C LIG 1 1.015 -1.582 -0.266 0.00 0.00 +0.108 C ENDBRANCH 4 14 BRANCH 10 21 ATOM 21 C LIG 1 -0.111 -2.067 7.548 0.00 0.00 +0.392 C ATOM 22 O LIG 1 -0.073 -2.095 8.810 0.00 0.00 -0.240 OA ATOM 23 O LIG 1 -1.090 -2.200 6.764 0.00 0.00 -0.240 OA ENDBRANCH 10 21 BRANCH 8 24 ATOM 24 C LIG 1 2.102 -4.329 4.149 0.00 0.00 +0.144 C BRANCH 24 25 ATOM 25 C LIG 1 0.850 -4.906 3.526 0.00 0.00 +0.218 C ATOM 26 F LIG 1 -0.074 -5.132 4.500 0.00 0.00 -0.232 F ENDBRANCH 24 25 ENDBRANCH 8 24 TORSDOF 4 ENDMDL MODEL 445 REMARK Name = DCSD000474 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.045 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.061 A ATOM 4 CL LIG 1 4.140 -2.378 2.931 0.00 0.00 -0.082 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.023 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.059 A ATOM 7 CL LIG 1 -0.569 0.221 2.785 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.011 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.027 -2.217 -0.139 0.00 0.00 +0.174 C ATOM 10 O LIG 1 5.204 -1.869 -0.041 0.00 0.00 -0.291 OA ATOM 11 C LIG 1 3.705 -3.329 -1.091 0.00 0.00 +0.077 C ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 446 REMARK Name = DCSD000475 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.303 0.612 1.701 0.00 0.00 +0.041 C ATOM 2 C LIG 1 -0.917 -0.763 1.230 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -0.015 -0.668 0.038 0.00 0.00 +0.102 C ATOM 4 N LIG 1 0.518 -1.645 -0.637 0.00 0.00 -0.210 NA ATOM 5 C LIG 1 1.247 -0.982 -1.616 0.00 0.00 +0.246 C ATOM 6 N LIG 1 1.214 0.324 -1.609 0.00 0.00 -0.210 NA ATOM 7 C LIG 1 0.402 0.604 -0.548 0.00 0.00 +0.102 C ATOM 8 C LIG 1 -0.019 1.755 -0.025 0.00 0.00 +0.021 C ATOM 9 C LIG 1 -0.894 1.759 1.129 0.00 0.00 +0.005 C ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 1.954 -1.712 -2.528 0.00 0.00 -0.106 N ATOM 11 H LIG 1 1.921 -2.724 -2.456 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 2.710 -1.159 -3.540 0.00 0.00 +0.428 C ATOM 13 O LIG 1 2.854 0.039 -3.763 0.00 0.00 -0.224 OA BRANCH 12 14 ATOM 14 O LIG 1 3.288 -2.157 -4.275 0.00 0.00 -0.429 OA ATOM 15 C LIG 1 4.109 -1.732 -5.369 0.00 0.00 +0.257 C ENDBRANCH 12 14 ENDBRANCH 5 10 BRANCH 1 16 ATOM 16 C LIG 1 -2.188 0.717 2.864 0.00 0.00 +0.196 C ATOM 17 O LIG 1 -3.304 0.200 2.850 0.00 0.00 -0.287 OA BRANCH 16 19 ATOM 18 C LIG 1 -0.352 1.452 4.386 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -1.712 1.434 4.075 0.00 0.00 +0.039 A ATOM 20 C LIG 1 -2.625 2.090 4.902 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -2.178 2.763 6.038 0.00 0.00 +0.030 A ATOM 22 C LIG 1 -0.818 2.781 6.349 0.00 0.00 +0.140 A ATOM 23 F LIG 1 -0.389 3.428 7.441 0.00 0.00 -0.204 F ATOM 24 C LIG 1 0.095 2.125 5.523 0.00 0.00 +0.030 A ENDBRANCH 16 19 ENDBRANCH 1 16 TORSDOF 4 ENDMDL MODEL 447 REMARK Name = DCSD000476 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.011 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.119 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.203 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.054 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.061 A ATOM 6 CL LIG 1 -0.567 0.223 2.786 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.012 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.053 -2.232 -0.120 0.00 0.00 +0.391 C ATOM 9 O LIG 1 3.982 -3.472 -0.456 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 5.072 -1.496 -0.393 0.00 0.00 -0.240 OA ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 O LIG 1 3.881 -2.229 2.724 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 4.559 -2.584 2.129 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 448 REMARK Name = DCSD000477 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.477 -0.211 -0.369 0.00 0.00 +0.192 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.269 0.024 -2.765 0.00 0.00 +0.003 A ATOM 3 C LIG 1 1.286 0.505 -1.456 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.039 1.635 -1.138 0.00 0.00 +0.141 A ATOM 5 F LIG 1 2.062 2.105 0.118 0.00 0.00 -0.204 F ATOM 6 C LIG 1 2.775 2.284 -2.129 0.00 0.00 +0.059 A ATOM 7 C LIG 1 2.758 1.803 -3.438 0.00 0.00 +0.142 A ATOM 8 F LIG 1 3.465 2.426 -4.390 0.00 0.00 -0.204 F ATOM 9 C LIG 1 2.005 0.673 -3.756 0.00 0.00 +0.029 A ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 O LIG 1 -0.208 -1.351 -0.912 0.00 0.00 -0.217 OA ATOM 11 H LIG 1 -0.691 -1.746 -0.174 0.00 0.00 +0.000 HD ENDBRANCH 1 10 BRANCH 1 12 ATOM 12 C LIG 1 -0.607 0.700 0.258 0.00 0.00 +0.166 C BRANCH 12 13 ATOM 13 N LIG 1 -1.560 1.162 -0.764 0.00 0.00 -0.227 N ATOM 14 N LIG 1 -1.392 2.320 -1.390 0.00 0.00 -0.145 NA ATOM 15 C LIG 1 -2.504 2.279 -2.205 0.00 0.00 +0.221 C ATOM 16 N LIG 1 -3.332 1.277 -2.180 0.00 0.00 -0.201 NA ATOM 17 C LIG 1 -2.734 0.419 -1.168 0.00 0.00 +0.197 C ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 1 18 ATOM 18 C LIG 1 1.403 -0.722 0.776 0.00 0.00 +0.166 C BRANCH 18 19 ATOM 19 N LIG 1 2.690 -1.378 0.321 0.00 0.00 -0.227 N ATOM 20 N LIG 1 3.879 -0.889 0.791 0.00 0.00 -0.145 NA ATOM 21 C LIG 1 4.746 -1.649 0.226 0.00 0.00 +0.221 A ATOM 22 N LIG 1 4.202 -2.604 -0.584 0.00 0.00 -0.201 N ATOM 23 H LIG 1 4.691 -3.309 -1.127 0.00 0.00 +0.000 HD ATOM 24 C LIG 1 2.886 -2.411 -0.507 0.00 0.00 +0.197 A ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 6 ENDMDL MODEL 449 REMARK Name = DCSD000478 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.738 -1.089 4.087 0.00 0.00 -0.212 N ATOM 2 H LIG 1 0.801 -1.235 4.450 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.955 -1.031 -0.109 0.00 0.00 +0.000 A ATOM 4 C LIG 1 0.977 -1.800 0.522 0.00 0.00 +0.008 A ATOM 5 C LIG 1 0.899 -1.823 1.914 0.00 0.00 +0.095 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.077 A ATOM 7 C LIG 1 2.778 -0.310 2.045 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.855 -0.286 0.652 0.00 0.00 +0.001 A BRANCH 5 9 ATOM 9 C LIG 1 -0.145 -2.644 2.556 0.00 0.00 +0.389 C ATOM 10 O LIG 1 -1.288 -2.107 2.799 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 0.125 -3.867 2.848 0.00 0.00 -0.240 OA ENDBRANCH 5 9 ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 C LIG 1 2.719 -0.938 5.084 0.00 0.00 +0.070 A ATOM 13 C LIG 1 4.030 -1.346 4.839 0.00 0.00 +0.020 A ATOM 14 C LIG 1 5.003 -1.196 5.828 0.00 0.00 +0.073 A ATOM 15 C LIG 1 4.665 -0.637 7.060 0.00 0.00 +0.004 A ATOM 16 C LIG 1 3.353 -0.229 7.304 0.00 0.00 +0.001 A ATOM 17 C LIG 1 2.381 -0.379 6.316 0.00 0.00 +0.017 A BRANCH 14 18 ATOM 18 C LIG 1 6.405 -1.631 5.567 0.00 0.00 +0.419 C ATOM 19 F LIG 1 6.971 -0.976 4.512 0.00 0.00 -0.166 F ATOM 20 F LIG 1 6.520 -2.961 5.276 0.00 0.00 -0.166 F ATOM 21 F LIG 1 7.248 -1.424 6.621 0.00 0.00 -0.166 F ENDBRANCH 14 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 450 REMARK Name = DCSD000479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.404 2.466 0.393 0.00 0.00 +0.034 A ATOM 2 C LIG 1 1.794 2.476 0.362 0.00 0.00 +0.140 A ATOM 3 F LIG 1 2.460 3.633 0.469 0.00 0.00 -0.204 F ATOM 4 C LIG 1 2.490 1.280 0.225 0.00 0.00 +0.027 A ATOM 5 C LIG 1 1.805 0.057 0.119 0.00 0.00 -0.004 A ATOM 6 C LIG 1 2.628 -1.196 -0.017 0.00 0.00 +0.030 C ATOM 7 C LIG 1 1.812 -2.416 0.374 0.00 0.00 +0.027 C ATOM 8 C LIG 1 0.468 -2.442 -0.344 0.00 0.00 +0.086 C ATOM 9 N LIG 1 -0.313 -1.192 -0.040 0.00 0.00 -0.328 N ATOM 10 C LIG 1 -1.597 -1.246 0.049 0.00 0.00 +0.086 C ATOM 11 C LIG 1 -2.443 -0.054 0.336 0.00 0.00 +0.136 C ATOM 12 C LIG 1 -1.760 1.278 0.314 0.00 0.00 +0.205 C ATOM 13 O LIG 1 -2.377 2.337 0.350 0.00 0.00 -0.286 OA ATOM 14 C LIG 1 0.575 -2.603 -1.861 0.00 0.00 +0.025 C ATOM 15 C LIG 1 0.394 0.041 0.121 0.00 0.00 +0.059 A ATOM 16 C LIG 1 -0.290 1.255 0.277 0.00 0.00 +0.057 A ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -3.589 -0.040 -0.659 0.00 0.00 +0.392 C ATOM 18 O LIG 1 -4.735 -0.188 -0.149 0.00 0.00 -0.240 OA ATOM 19 O LIG 1 -3.253 0.118 -1.865 0.00 0.00 -0.240 OA ENDBRANCH 11 17 TORSDOF 1 ENDMDL MODEL 451 REMARK Name = DCSD000480 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.473 0.175 -1.191 0.00 0.00 -0.444 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.541 0.992 -1.401 0.00 0.00 +0.342 C ATOM 3 O LIG 1 3.608 2.177 -1.115 0.00 0.00 -0.245 OA BRANCH 2 4 ATOM 4 C LIG 1 4.653 0.245 -2.042 0.00 0.00 +0.082 A ATOM 5 C LIG 1 5.540 0.908 -2.890 0.00 0.00 +0.047 A ATOM 6 C LIG 1 6.586 0.208 -3.491 0.00 0.00 +0.176 A ATOM 7 C LIG 1 6.745 -1.156 -3.244 0.00 0.00 +0.206 A ATOM 8 C LIG 1 5.857 -1.819 -2.397 0.00 0.00 +0.176 A ATOM 9 C LIG 1 4.811 -1.119 -1.796 0.00 0.00 +0.047 A BRANCH 6 10 ATOM 10 O LIG 1 7.446 0.868 -4.316 0.00 0.00 -0.468 OA ATOM 11 C LIG 1 7.108 0.916 -5.700 0.00 0.00 +0.253 C ENDBRANCH 6 10 BRANCH 7 12 ATOM 12 O LIG 1 7.766 -1.841 -3.832 0.00 0.00 -0.465 OA ATOM 13 C LIG 1 9.000 -1.901 -3.120 0.00 0.00 +0.253 C ENDBRANCH 7 12 BRANCH 8 14 ATOM 14 O LIG 1 6.001 -3.151 -2.148 0.00 0.00 -0.468 OA ATOM 15 C LIG 1 5.052 -3.752 -1.270 0.00 0.00 +0.253 C ENDBRANCH 8 14 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 1.338 0.780 -0.579 0.00 0.00 +0.227 C BRANCH 16 17 ATOM 17 C LIG 1 0.195 -0.255 -0.397 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 18 C LIG 1 1.516 -3.549 2.081 0.00 0.00 +0.000 A ATOM 19 C LIG 1 2.056 -2.277 2.266 0.00 0.00 -0.000 A ATOM 20 C LIG 1 1.630 -1.215 1.468 0.00 0.00 -0.003 A ATOM 21 C LIG 1 0.664 -1.426 0.484 0.00 0.00 -0.006 A ATOM 22 C LIG 1 0.124 -2.699 0.298 0.00 0.00 -0.003 A ATOM 23 C LIG 1 0.550 -3.760 1.097 0.00 0.00 -0.000 A ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 N LIG 1 -0.950 0.478 0.180 0.00 0.00 -0.266 NA ATOM 25 C LIG 1 -2.101 -0.409 0.292 0.00 0.00 +0.090 C ATOM 26 C LIG 1 -0.585 1.027 1.480 0.00 0.00 +0.090 C ENDBRANCH 17 24 BRANCH 17 27 ATOM 27 C LIG 1 -0.234 -0.766 -1.804 0.00 0.00 +0.023 C ATOM 28 C LIG 1 -0.720 0.316 -2.766 0.00 0.00 +0.002 C ENDBRANCH 17 27 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 10 ENDMDL MODEL 452 REMARK Name = DCSD000481 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.613 -1.012 0.905 0.00 0.00 -0.267 NA ATOM 2 C LIG 1 2.877 -1.661 0.535 0.00 0.00 +0.090 C ATOM 3 C LIG 1 2.649 -2.721 -0.548 0.00 0.00 +0.090 C ATOM 4 N LIG 1 2.011 -2.130 -1.731 0.00 0.00 -0.264 NA ATOM 5 C LIG 1 0.747 -1.482 -1.361 0.00 0.00 +0.090 C ATOM 6 C LIG 1 0.973 -0.423 -0.278 0.00 0.00 +0.090 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.832 0.001 1.936 0.00 0.00 +0.099 C BRANCH 7 9 ATOM 8 C LIG 1 3.117 -0.536 4.007 0.00 0.00 -0.003 C ATOM 9 C LIG 1 2.013 -0.679 3.256 0.00 0.00 -0.009 C BRANCH 8 13 ATOM 10 C LIG 1 3.668 -2.365 7.773 0.00 0.00 +0.000 A ATOM 11 C LIG 1 4.435 -1.255 7.417 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.253 -0.651 6.173 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.303 -1.157 5.285 0.00 0.00 -0.000 A ATOM 14 C LIG 1 2.536 -2.266 5.641 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.718 -2.870 6.885 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 16 ATOM 16 C LIG 1 1.794 -3.142 -2.763 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 C LIG 1 1.516 -2.491 -4.102 0.00 0.00 -0.004 A ATOM 18 C LIG 1 2.073 -1.248 -4.401 0.00 0.00 -0.000 A ATOM 19 C LIG 1 1.818 -0.648 -5.635 0.00 0.00 +0.029 A ATOM 20 C LIG 1 1.006 -1.292 -6.568 0.00 0.00 +0.140 A ATOM 21 F LIG 1 0.763 -0.717 -7.754 0.00 0.00 -0.204 F ATOM 22 C LIG 1 0.449 -2.535 -6.269 0.00 0.00 +0.029 A ATOM 23 C LIG 1 0.704 -3.134 -5.036 0.00 0.00 -0.000 A ENDBRANCH 16 17 BRANCH 16 24 ATOM 24 C LIG 1 2.949 -4.120 -2.791 0.00 0.00 -0.004 A ATOM 25 C LIG 1 2.910 -5.268 -2.000 0.00 0.00 -0.000 A ATOM 26 C LIG 1 3.974 -6.169 -2.026 0.00 0.00 +0.029 A ATOM 27 C LIG 1 5.077 -5.923 -2.844 0.00 0.00 +0.140 A ATOM 28 F LIG 1 6.098 -6.790 -2.871 0.00 0.00 -0.204 F ATOM 29 C LIG 1 5.116 -4.775 -3.635 0.00 0.00 +0.029 A ATOM 30 C LIG 1 4.052 -3.873 -3.609 0.00 0.00 -0.000 A ENDBRANCH 16 24 ENDBRANCH 4 16 TORSDOF 6 ENDMDL MODEL 453 REMARK Name = DCSD000483 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.691 1.035 -1.761 0.00 0.00 +0.190 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.237 4.812 -3.116 0.00 0.00 +0.000 A ATOM 3 C LIG 1 3.104 3.847 -2.605 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.602 2.621 -2.166 0.00 0.00 -0.001 A ATOM 5 C LIG 1 1.234 2.362 -2.237 0.00 0.00 +0.017 A ATOM 6 C LIG 1 0.366 3.328 -2.748 0.00 0.00 -0.001 A ATOM 7 C LIG 1 0.868 4.553 -3.188 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 O LIG 1 1.695 0.042 -1.985 0.00 0.00 -0.475 OA BRANCH 8 9 ATOM 9 C LIG 1 1.372 -0.968 -2.848 0.00 0.00 +0.139 A ATOM 10 C LIG 1 1.376 -2.291 -2.406 0.00 0.00 +0.037 A ATOM 11 C LIG 1 1.048 -3.321 -3.288 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.716 -3.028 -4.611 0.00 0.00 +0.072 A ATOM 13 C LIG 1 0.712 -1.705 -5.052 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.040 -0.675 -4.171 0.00 0.00 +0.037 A BRANCH 12 15 ATOM 15 C LIG 1 0.366 -4.130 -5.553 0.00 0.00 +0.419 C ATOM 16 F LIG 1 -0.720 -4.847 -5.143 0.00 0.00 -0.166 F ATOM 17 F LIG 1 1.367 -5.044 -5.721 0.00 0.00 -0.166 F ATOM 18 F LIG 1 0.064 -3.697 -6.813 0.00 0.00 -0.166 F ENDBRANCH 12 15 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 19 ATOM 19 C LIG 1 0.299 1.021 -0.273 0.00 0.00 +0.067 C BRANCH 19 20 ATOM 20 C LIG 1 -0.833 1.978 0.099 0.00 0.00 +0.093 C BRANCH 20 21 ATOM 21 N LIG 1 -2.037 1.653 -0.627 0.00 0.00 -0.216 NA ATOM 22 H LIG 1 -2.327 0.695 -0.410 0.00 0.00 +0.000 HD ATOM 23 C LIG 1 -3.130 2.559 -0.282 0.00 0.00 +0.107 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 7 ENDMDL MODEL 454 REMARK Name = DCSD000484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.658 -0.189 0.747 0.00 0.00 +0.001 A ATOM 2 C LIG 1 -2.428 0.437 0.967 0.00 0.00 +0.015 A ATOM 3 C LIG 1 -2.307 1.841 1.052 0.00 0.00 +0.058 A ATOM 4 N LIG 1 -1.061 2.475 1.288 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -0.897 3.774 1.831 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -1.943 4.718 1.785 0.00 0.00 +0.043 A ATOM 7 S LIG 1 -3.507 4.373 1.004 0.00 0.00 -0.084 S ATOM 8 C LIG 1 -1.778 6.003 2.332 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -0.584 6.366 2.945 0.00 0.00 +0.004 A ATOM 10 C LIG 1 0.454 5.449 3.018 0.00 0.00 +0.073 A ATOM 11 C LIG 1 0.296 4.172 2.472 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -3.493 2.593 0.928 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.727 1.959 0.703 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -4.808 0.573 0.612 0.00 0.00 +0.001 A ENDROOT BRANCH 10 15 ATOM 15 C LIG 1 1.734 5.822 3.685 0.00 0.00 +0.419 C ATOM 16 F LIG 1 2.806 5.746 2.844 0.00 0.00 -0.166 F ATOM 17 F LIG 1 2.048 5.027 4.751 0.00 0.00 -0.166 F ATOM 18 F LIG 1 1.744 7.096 4.177 0.00 0.00 -0.166 F ENDBRANCH 10 15 BRANCH 4 19 ATOM 19 C LIG 1 0.155 1.699 1.012 0.00 0.00 +0.097 C BRANCH 19 20 ATOM 20 C LIG 1 0.587 0.845 2.203 0.00 0.00 +0.039 C BRANCH 20 21 ATOM 21 C LIG 1 1.832 0.001 1.936 0.00 0.00 +0.074 C BRANCH 21 22 ATOM 22 N LIG 1 2.992 0.812 1.571 0.00 0.00 -0.270 NA ATOM 23 C LIG 1 3.975 0.011 0.832 0.00 0.00 +0.090 C ATOM 24 C LIG 1 5.194 0.860 0.451 0.00 0.00 +0.090 C ATOM 25 N LIG 1 5.810 1.454 1.643 0.00 0.00 -0.268 NA ATOM 26 C LIG 1 4.826 2.255 2.382 0.00 0.00 +0.090 C ATOM 27 C LIG 1 3.607 1.408 2.763 0.00 0.00 +0.090 C BRANCH 25 28 ATOM 28 C LIG 1 6.971 2.264 1.280 0.00 0.00 +0.108 C BRANCH 28 29 ATOM 29 C LIG 1 7.915 2.361 2.464 0.00 0.00 +0.199 C BRANCH 29 30 ATOM 30 O LIG 1 9.059 3.119 2.094 0.00 0.00 -0.219 OA ATOM 31 H LIG 1 9.634 3.157 2.876 0.00 0.00 +0.000 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 8 ENDMDL MODEL 455 REMARK Name = DCSD000485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.803 -1.658 6.504 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.651 -1.187 5.197 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -0.387 -2.105 4.194 0.00 0.00 -0.003 A ATOM 4 C LIG 1 -0.271 -3.482 4.492 0.00 0.00 -0.008 A ATOM 5 C LIG 1 0.013 -4.275 3.228 0.00 0.00 +0.147 C ATOM 6 C LIG 1 0.049 -3.179 2.178 0.00 0.00 -0.008 A ATOM 7 C LIG 1 0.263 -3.304 0.815 0.00 0.00 -0.003 A ATOM 8 C LIG 1 0.243 -2.144 0.038 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.011 -0.889 0.625 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.209 -0.769 2.001 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -0.426 -3.954 5.785 0.00 0.00 -0.003 A ATOM 12 C LIG 1 -0.190 -1.919 2.772 0.00 0.00 -0.003 A ATOM 13 C LIG 1 -0.692 -3.028 6.795 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -1.052 -5.283 2.953 0.00 0.00 +0.363 C ATOM 15 O LIG 1 -2.213 -5.170 3.324 0.00 0.00 -0.246 OA BRANCH 14 16 ATOM 16 O LIG 1 -0.523 -6.319 2.240 0.00 0.00 -0.264 OA BRANCH 16 17 ATOM 17 O LIG 1 -1.608 -7.258 2.008 0.00 0.00 +0.031 OA ATOM 18 H LIG 1 -2.175 -6.638 1.519 0.00 0.00 +0.000 HD ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 14 TORSDOF 3 ENDMDL MODEL 456 REMARK Name = DCSD000486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.175 -1.707 -5.715 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.509 -1.233 -4.582 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.239 -2.124 -3.556 0.00 0.00 -0.001 A ATOM 4 C LIG 1 2.630 -3.480 -3.659 0.00 0.00 +0.019 A ATOM 5 C LIG 1 2.223 -4.234 -2.411 0.00 0.00 +0.252 C ATOM 6 C LIG 1 1.554 -3.154 -1.584 0.00 0.00 +0.019 A ATOM 7 C LIG 1 0.977 -3.254 -0.328 0.00 0.00 -0.001 A ATOM 8 C LIG 1 0.418 -2.104 0.234 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.441 -0.881 -0.458 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.024 -0.784 -1.725 0.00 0.00 -0.000 A ATOM 11 C LIG 1 3.293 -3.953 -4.780 0.00 0.00 -0.001 A ATOM 12 C LIG 1 1.579 -1.924 -2.283 0.00 0.00 -0.001 A ATOM 13 C LIG 1 3.564 -3.054 -5.813 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 O LIG 1 3.375 -4.742 -1.766 0.00 0.00 -0.205 OA ATOM 15 H LIG 1 3.074 -5.217 -0.973 0.00 0.00 +0.000 HD ENDBRANCH 5 14 BRANCH 5 16 ATOM 16 C LIG 1 1.298 -5.368 -2.726 0.00 0.00 +0.353 C ATOM 17 O LIG 1 1.542 -6.541 -2.476 0.00 0.00 -0.247 OA BRANCH 16 18 ATOM 18 O LIG 1 0.170 -4.885 -3.321 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 -0.806 -5.868 -3.678 0.00 0.00 +0.208 C BRANCH 19 20 ATOM 20 C LIG 1 -1.993 -5.170 -4.327 0.00 0.00 +0.047 C BRANCH 20 21 ATOM 21 C LIG 1 -1.585 -4.423 -5.593 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -2.780 -3.763 -6.261 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 5 16 TORSDOF 6 ENDMDL MODEL 457 REMARK Name = DCSD000487 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.118 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.121 A ATOM 3 CL LIG 1 3.071 -0.236 3.798 0.00 0.00 -0.077 Cl ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.237 A ATOM 5 F LIG 1 0.956 -2.067 4.625 0.00 0.00 -0.182 F ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.182 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.239 A ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.128 A ATOM 9 CL LIG 1 -0.148 0.240 -0.578 0.00 0.00 -0.076 Cl ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 2.300 0.849 1.077 0.00 0.00 -0.126 N ATOM 11 H LIG 1 3.149 1.051 1.559 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.119 1.200 0.161 0.00 0.00 +0.000 HD ENDBRANCH 1 10 BRANCH 7 13 ATOM 13 O LIG 1 -1.790 -1.703 0.953 0.00 0.00 -0.447 OA BRANCH 13 14 ATOM 14 C LIG 1 -2.615 -2.633 1.644 0.00 0.00 +0.320 C BRANCH 14 15 ATOM 15 C LIG 1 -3.822 -2.911 0.762 0.00 0.00 +0.408 C ATOM 16 O LIG 1 -4.940 -2.643 1.285 0.00 0.00 -0.241 OA ATOM 17 O LIG 1 -3.555 -3.381 -0.379 0.00 0.00 -0.241 OA ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 7 13 TORSDOF 4 ENDMDL MODEL 458 REMARK Name = DCSD000488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.335 0.398 -3.772 0.00 0.00 +0.006 A ATOM 2 C UNK A 0 -2.672 -0.913 -3.434 0.00 0.00 +0.055 A ATOM 3 C UNK A 0 -1.698 -1.777 -2.934 0.00 0.00 +0.006 A ATOM 4 C UNK A 0 -0.386 -1.331 -2.772 0.00 0.00 +0.016 A ATOM 5 C UNK A 0 -0.049 -0.020 -3.110 0.00 0.00 +0.066 A ATOM 6 C UNK A 0 -1.023 0.844 -3.609 0.00 0.00 +0.016 A ENDROOT BRANCH 2 7 ATOM 7 C UNK A 0 -4.039 -1.379 -3.603 0.00 0.00 +0.265 C ATOM 8 O UNK A 0 -4.988 -0.575 -3.575 0.00 0.00 -0.268 OA ATOM 9 N GLU A 1 -4.222 -2.750 -3.819 0.00 0.00 -0.192 N ATOM 10 H GLU A 1 -3.409 -3.352 -3.896 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 CA GLU A 1 -5.515 -3.361 -4.028 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 C GLU A 1 -5.537 -4.767 -3.402 0.00 0.00 +0.384 C ATOM 13 OXT GLU A 1 -6.342 -4.894 -2.433 0.00 0.00 -0.244 OA ATOM 14 O GLU A 1 -4.759 -5.622 -3.909 0.00 0.00 -0.244 OA ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 CB GLU A 1 -5.891 -3.359 -5.516 0.00 0.00 +0.045 C BRANCH 15 16 ATOM 16 CG GLU A 1 -7.317 -3.841 -5.787 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 CD GLU A 1 -8.439 -3.077 -5.077 0.00 0.00 +0.365 C ATOM 18 OE2 GLU A 1 -8.230 -1.835 -4.960 0.00 0.00 -0.246 OA ATOM 19 OE1 GLU A 1 -9.435 -3.759 -4.708 0.00 0.00 -0.246 OA ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 20 ATOM 20 N UNK A 0 1.255 0.424 -2.949 0.00 0.00 -0.231 N ATOM 21 H UNK A 0 1.467 1.383 -3.202 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 C UNK A 0 2.325 -0.398 -2.440 0.00 0.00 +0.159 C BRANCH 22 23 ATOM 23 C UNK A 0 3.606 0.351 -2.312 0.00 0.00 +0.100 A ATOM 24 N UNK A 0 3.994 0.715 -1.076 0.00 0.00 -0.238 NA ATOM 25 C UNK A 0 5.159 1.388 -1.013 0.00 0.00 +0.174 A ATOM 26 C UNK A 0 5.622 1.806 0.314 0.00 0.00 +0.302 A ATOM 27 O UNK A 0 4.972 1.550 1.319 0.00 0.00 -0.263 OA ATOM 28 N UNK A 0 6.826 2.492 0.295 0.00 0.00 -0.171 N ATOM 29 H UNK A 0 7.205 2.811 1.183 0.00 0.00 +0.000 HD ATOM 30 C UNK A 0 7.551 2.774 -0.860 0.00 0.00 +0.261 A ATOM 31 N UNK A 0 7.135 2.401 -2.040 0.00 0.00 -0.190 NA ATOM 32 C UNK A 0 5.923 1.698 -2.123 0.00 0.00 +0.188 A ATOM 33 N UNK A 0 5.521 1.326 -3.355 0.00 0.00 -0.222 NA ATOM 34 C UNK A 0 4.354 0.650 -3.431 0.00 0.00 +0.117 A BRANCH 30 35 ATOM 35 N UNK A 0 8.720 3.464 -0.675 0.00 0.00 -0.086 N ATOM 36 H UNK A 0 8.977 3.717 0.251 0.00 0.00 +0.000 HD ATOM 37 H UNK A 0 9.268 3.685 -1.474 0.00 0.00 +0.000 HD ENDBRANCH 30 35 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 5 20 TORSDOF 10 ENDMDL MODEL 459 REMARK Name = DCSD000489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.042 -0.993 -2.873 0.00 0.00 +0.004 C ATOM 2 C LIG 1 1.203 -0.586 -1.363 0.00 0.00 +0.015 C ATOM 3 C LIG 1 -0.092 -1.037 -0.557 0.00 0.00 +0.012 C ATOM 4 C LIG 1 -1.472 -0.225 -0.942 0.00 0.00 +0.007 C ATOM 5 C LIG 1 -2.630 -0.207 0.123 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -2.235 -0.045 1.712 0.00 0.00 +0.048 C ATOM 7 C LIG 1 -3.086 -1.133 2.408 0.00 0.00 +0.149 C ATOM 8 O LIG 1 -3.253 -1.327 3.599 0.00 0.00 -0.296 OA ATOM 9 C LIG 1 -3.653 -1.968 1.387 0.00 0.00 +0.064 C ATOM 10 C LIG 1 -0.826 -0.405 1.821 0.00 0.00 +0.006 C ATOM 11 C LIG 1 -2.572 1.366 2.241 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -3.362 -1.483 0.158 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -1.034 1.150 -1.240 0.00 0.00 -0.000 C ATOM 14 C LIG 1 0.198 1.691 -1.423 0.00 0.00 +0.025 C ATOM 15 C LIG 1 0.058 -0.834 0.889 0.00 0.00 -0.004 C ATOM 16 C LIG 1 1.449 1.008 -1.310 0.00 0.00 -0.003 C ATOM 17 C LIG 1 2.601 1.702 -1.036 0.00 0.00 +0.222 C ATOM 18 O LIG 1 2.816 2.945 -0.965 0.00 0.00 -0.284 OA ATOM 19 C LIG 1 3.842 0.842 -0.700 0.00 0.00 +0.211 C ATOM 20 O LIG 1 4.971 1.286 -0.539 0.00 0.00 -0.288 OA ATOM 21 C LIG 1 3.604 -0.566 -0.561 0.00 0.00 +0.073 C ATOM 22 C LIG 1 2.429 -1.180 -0.829 0.00 0.00 +0.012 C ENDROOT TORSDOF 0 ENDMDL MODEL 460 REMARK Name = DCSD000490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.073 A ATOM 2 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.096 A ATOM 3 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.029 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.136 A ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.078 A ATOM 6 CL LIG 1 4.135 -2.375 2.940 0.00 0.00 -0.081 Cl ATOM 7 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.029 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.276 0.159 -0.225 0.00 0.00 +0.389 C ATOM 9 O LIG 1 -0.183 1.407 -0.522 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 -1.273 -0.569 -0.585 0.00 0.00 -0.240 OA ENDBRANCH 2 8 BRANCH 4 11 ATOM 11 S LIG 1 4.249 -2.335 -0.292 0.00 0.00 +0.094 S ATOM 12 O LIG 1 5.420 -2.363 0.570 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 4.315 -1.682 -1.589 0.00 0.00 -0.150 OA BRANCH 11 14 ATOM 14 N LIG 1 3.681 -3.932 -0.502 0.00 0.00 +0.039 NA ATOM 15 H LIG 1 4.139 -4.680 0.033 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 3.385 -4.216 -1.444 0.00 0.00 +0.000 HD ENDBRANCH 11 14 ENDBRANCH 4 11 BRANCH 1 17 ATOM 17 N LIG 1 -0.320 0.091 2.656 0.00 0.00 -0.229 N ATOM 18 H LIG 1 -1.045 0.507 2.104 0.00 0.00 +0.000 HD BRANCH 17 19 ATOM 19 C LIG 1 -0.406 0.093 4.082 0.00 0.00 +0.176 C BRANCH 19 23 ATOM 20 C LIG 1 -3.355 1.896 5.458 0.00 0.00 +0.043 A ATOM 21 C LIG 1 -3.850 0.864 4.696 0.00 0.00 +0.179 A ATOM 22 O LIG 1 -2.835 0.145 4.149 0.00 0.00 -0.453 OA ATOM 23 C LIG 1 -1.679 0.724 4.567 0.00 0.00 +0.145 A ATOM 24 C LIG 1 -1.945 1.806 5.374 0.00 0.00 +0.038 A ENDBRANCH 19 23 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 6 ENDMDL MODEL 461 REMARK Name = DCSD000491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.173 -1.079 -0.586 0.00 0.00 +0.088 C ATOM 2 C LIG 1 2.755 0.400 -0.450 0.00 0.00 +0.018 C ATOM 3 C LIG 1 1.893 0.661 0.786 0.00 0.00 +0.002 C ATOM 4 C LIG 1 0.675 -0.255 0.827 0.00 0.00 +0.000 C ATOM 5 C LIG 1 1.071 -1.723 0.723 0.00 0.00 +0.002 C ATOM 6 C LIG 1 1.930 -1.990 -0.514 0.00 0.00 +0.018 C ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 4.103 -1.428 0.478 0.00 0.00 -0.134 NA ATOM 8 H LIG 1 3.941 -1.037 1.376 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.722 -2.186 0.317 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 3.887 -1.290 -1.928 0.00 0.00 +0.132 C BRANCH 10 11 ATOM 11 C LIG 1 4.370 -2.713 -2.175 0.00 0.00 +0.366 C ATOM 12 O LIG 1 3.844 -3.252 -3.191 0.00 0.00 -0.246 OA ATOM 13 O LIG 1 5.214 -3.186 -1.365 0.00 0.00 -0.246 OA ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 462 REMARK Name = DCSD000492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.770 0.831 -0.897 0.00 0.00 +0.322 C ATOM 2 O LIG 1 2.939 0.760 -1.256 0.00 0.00 -0.250 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 0.899 1.895 -1.097 0.00 0.00 -0.424 OA BRANCH 3 8 ATOM 4 C LIG 1 1.982 4.025 -3.912 0.00 0.00 +0.222 A ATOM 5 C LIG 1 2.643 5.047 -3.230 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.722 5.019 -1.838 0.00 0.00 +0.132 A ATOM 7 C LIG 1 2.141 3.969 -1.127 0.00 0.00 -0.106 A ATOM 8 C LIG 1 1.480 2.947 -1.809 0.00 0.00 +0.148 A ATOM 9 C LIG 1 1.401 2.975 -3.201 0.00 0.00 -0.106 A BRANCH 5 10 ATOM 10 C LIG 1 3.248 6.143 -3.971 0.00 0.00 +0.341 C ATOM 11 O LIG 1 3.227 6.250 -5.204 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 3.846 7.045 -3.134 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 4.479 8.174 -3.747 0.00 0.00 +0.209 C ATOM 14 C LIG 1 5.078 9.050 -2.667 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 3 8 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 C LIG 1 1.058 -0.253 -0.124 0.00 0.00 +0.063 C BRANCH 15 16 ATOM 16 C LIG 1 1.727 -0.519 1.222 0.00 0.00 +0.012 C BRANCH 16 17 ATOM 17 C LIG 1 1.746 0.677 2.182 0.00 0.00 +0.004 C BRANCH 17 18 ATOM 18 C LIG 1 0.350 1.204 2.530 0.00 0.00 +0.047 C BRANCH 18 19 ATOM 19 C LIG 1 0.395 2.363 3.521 0.00 0.00 +0.220 C BRANCH 19 20 ATOM 20 N LIG 1 1.115 3.494 3.005 0.00 0.00 -0.086 N ATOM 21 H LIG 1 1.532 3.469 2.063 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 C LIG 1 1.297 4.689 3.731 0.00 0.00 +0.535 C ATOM 23 N LIG 1 0.767 4.814 5.010 0.00 0.00 +0.135 N ATOM 24 H LIG 1 0.245 4.055 5.441 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 0.888 5.668 5.550 0.00 0.00 +0.000 HD BRANCH 22 26 ATOM 26 N LIG 1 2.004 5.754 3.182 0.00 0.00 +0.135 N ATOM 27 H LIG 1 2.147 6.623 3.690 0.00 0.00 +0.000 HD ATOM 28 H LIG 1 2.404 5.690 2.249 0.00 0.00 +0.000 HD ENDBRANCH 22 26 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 13 ENDMDL MODEL 463 REMARK Name = DCSD000494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.906 -1.286 -0.980 0.00 0.00 +0.200 C ATOM 2 C LIG 1 1.507 0.073 -0.361 0.00 0.00 +0.157 C ATOM 3 S LIG 1 1.074 1.391 -1.520 0.00 0.00 -0.114 S ATOM 4 C LIG 1 0.058 2.285 -0.295 0.00 0.00 +0.084 C ATOM 5 C LIG 1 -0.916 1.403 0.482 0.00 0.00 +0.003 C ATOM 6 C LIG 1 -0.788 0.060 0.587 0.00 0.00 +0.125 C ATOM 7 N LIG 1 0.287 -0.584 0.066 0.00 0.00 -0.242 N ATOM 8 C LIG 1 0.653 -1.846 -0.242 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.153 -2.934 -0.080 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 3.452 -3.225 -0.842 0.00 0.00 +0.246 C ATOM 11 O LIG 1 2.724 -4.004 -1.453 0.00 0.00 -0.273 OA ATOM 12 N LIG 1 3.161 -1.908 -0.561 0.00 0.00 -0.195 N ATOM 13 H LIG 1 3.833 -1.357 -0.052 0.00 0.00 +0.000 HD BRANCH 10 14 ATOM 14 C LIG 1 4.816 -3.606 -0.299 0.00 0.00 +0.113 C BRANCH 14 18 ATOM 15 C LIG 1 4.677 -6.820 2.548 0.00 0.00 +0.000 A ATOM 16 C LIG 1 4.833 -7.097 1.190 0.00 0.00 -0.000 A ATOM 17 C LIG 1 4.879 -6.053 0.266 0.00 0.00 -0.004 A ATOM 18 C LIG 1 4.767 -4.732 0.700 0.00 0.00 -0.013 A ATOM 19 C LIG 1 4.610 -4.455 2.058 0.00 0.00 -0.004 A ATOM 20 C LIG 1 4.565 -5.499 2.982 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 10 14 ENDBRANCH 1 12 BRANCH 5 21 ATOM 21 C LIG 1 -2.035 2.207 1.101 0.00 0.00 +0.119 C ATOM 22 CL LIG 1 -3.308 2.308 -0.110 0.00 0.00 -0.109 Cl ENDBRANCH 5 21 BRANCH 6 23 ATOM 23 C LIG 1 -1.833 -0.767 1.208 0.00 0.00 +0.355 C ATOM 24 O LIG 1 -2.977 -0.826 0.794 0.00 0.00 -0.243 OA BRANCH 23 25 ATOM 25 O LIG 1 -1.294 -1.412 2.272 0.00 0.00 -0.439 OA BRANCH 25 26 ATOM 26 C LIG 1 -2.194 -2.264 2.987 0.00 0.00 +0.214 C BRANCH 26 27 ATOM 27 C LIG 1 -2.954 -1.508 4.059 0.00 0.00 +0.022 A ATOM 28 C LIG 1 -2.367 -0.407 4.683 0.00 0.00 -0.001 A ATOM 29 C LIG 1 -3.065 0.289 5.670 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -4.349 -0.115 6.033 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -4.936 -1.216 5.409 0.00 0.00 -0.000 A ATOM 32 C LIG 1 -4.238 -1.912 4.422 0.00 0.00 -0.001 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -1.451 -3.468 3.529 0.00 0.00 +0.022 A ATOM 34 C LIG 1 -0.103 -3.360 3.868 0.00 0.00 -0.001 A ATOM 35 C LIG 1 0.582 -4.468 4.367 0.00 0.00 -0.000 A ATOM 36 C LIG 1 -0.082 -5.684 4.526 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -1.431 -5.793 4.187 0.00 0.00 -0.000 A ATOM 38 C LIG 1 -2.115 -4.684 3.688 0.00 0.00 -0.001 A ENDBRANCH 26 33 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 9 ENDMDL MODEL 464 REMARK Name = DCSD000495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.680 3.386 -5.468 0.00 0.00 -0.476 OA ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 3.691 5.015 -7.833 0.00 0.00 -0.004 A ATOM 3 C LIG 1 3.583 3.632 -7.687 0.00 0.00 -0.019 A ATOM 4 C LIG 1 4.548 2.732 -8.381 0.00 0.00 +0.031 C ATOM 5 C LIG 1 2.572 3.092 -6.893 0.00 0.00 +0.032 A ATOM 6 C LIG 1 1.669 3.934 -6.244 0.00 0.00 +0.134 A ATOM 7 C LIG 1 1.777 5.317 -6.390 0.00 0.00 +0.012 A ATOM 8 C LIG 1 0.820 6.234 -5.703 0.00 0.00 +0.034 C ATOM 9 C LIG 1 2.788 5.858 -7.184 0.00 0.00 -0.002 A ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 C LIG 1 1.096 2.589 -4.369 0.00 0.00 +0.205 C BRANCH 10 11 ATOM 11 C LIG 1 0.044 2.675 -3.270 0.00 0.00 +0.048 C BRANCH 11 12 ATOM 12 C LIG 1 0.444 1.846 -2.046 0.00 0.00 +0.015 C BRANCH 12 13 ATOM 13 C LIG 1 -0.612 1.819 -0.917 0.00 0.00 +0.094 C ATOM 14 C LIG 1 -1.909 1.148 -1.386 0.00 0.00 +0.011 C ATOM 15 C LIG 1 -0.049 1.032 0.279 0.00 0.00 +0.011 C BRANCH 13 16 ATOM 16 C LIG 1 -0.864 3.241 -0.333 0.00 0.00 +0.364 C ATOM 17 O LIG 1 0.105 4.049 -0.423 0.00 0.00 -0.246 OA ATOM 18 O LIG 1 -2.003 3.432 0.180 0.00 0.00 -0.246 OA ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 465 REMARK Name = DCSD000496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.450 -2.285 3.568 0.00 0.00 +0.077 A ATOM 2 C LIG 1 -3.762 -0.969 3.676 0.00 0.00 +0.205 A ATOM 3 O LIG 1 -4.026 -0.161 4.557 0.00 0.00 -0.286 OA ATOM 4 C LIG 1 -2.724 -0.686 2.667 0.00 0.00 +0.113 A ATOM 5 C LIG 1 -2.034 0.529 2.676 0.00 0.00 +0.205 A ATOM 6 C LIG 1 -1.054 0.772 1.713 0.00 0.00 +0.084 A ATOM 7 C LIG 1 -0.764 -0.193 0.747 0.00 0.00 +0.202 A ATOM 8 C LIG 1 -1.454 -1.406 0.741 0.00 0.00 +0.080 A ATOM 9 C LIG 1 -2.434 -1.651 1.703 0.00 0.00 +0.155 A ATOM 10 O LIG 1 -3.079 -2.860 1.648 0.00 0.00 -0.450 OA ATOM 11 C LIG 1 -4.058 -3.104 2.580 0.00 0.00 +0.183 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -5.399 -3.824 5.270 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -5.531 -2.677 4.487 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.687 -1.901 4.575 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -7.711 -2.272 5.446 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -7.580 -3.419 6.229 0.00 0.00 +0.196 A ATOM 17 C LIG 1 -6.424 -4.195 6.141 0.00 0.00 +0.042 A BRANCH 16 18 ATOM 18 O LIG 1 -8.579 -3.781 7.078 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 -9.312 -3.147 7.026 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 5 20 ATOM 20 O LIG 1 -2.277 1.505 3.594 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 -2.974 1.223 4.207 0.00 0.00 +0.000 HD ENDBRANCH 5 20 BRANCH 7 22 ATOM 22 O LIG 1 0.194 0.049 -0.189 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 0.581 0.928 -0.055 0.00 0.00 +0.000 HD ENDBRANCH 7 22 TORSDOF 4 ENDMDL MODEL 466 REMARK Name = DCSD000497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.469 5.496 1.725 0.00 0.00 +0.168 C ATOM 2 C LIG 1 2.062 4.159 1.556 0.00 0.00 +0.209 C ATOM 3 O LIG 1 2.904 3.744 2.385 0.00 0.00 -0.218 OA ATOM 4 C LIG 1 1.675 3.304 0.421 0.00 0.00 +0.168 C ATOM 5 C LIG 1 0.698 3.763 -0.557 0.00 0.00 +0.123 C ATOM 6 N LIG 1 0.257 3.000 -1.698 0.00 0.00 -0.130 NA ATOM 7 C LIG 1 0.220 5.066 -0.258 0.00 0.00 +0.043 C ATOM 8 C LIG 1 0.488 6.001 0.775 0.00 0.00 +0.123 C ATOM 9 N LIG 1 -0.146 7.294 0.857 0.00 0.00 -0.130 NA ENDROOT BRANCH 1 10 ATOM 10 O LIG 1 1.819 6.304 2.780 0.00 0.00 -0.328 OA BRANCH 10 13 ATOM 11 C LIG 1 -1.143 5.641 4.947 0.00 0.00 +0.154 C ATOM 12 O LIG 1 -0.133 5.512 3.891 0.00 0.00 -0.337 OA ATOM 13 C LIG 1 0.984 6.352 3.837 0.00 0.00 +0.253 C ATOM 14 C LIG 1 1.364 7.210 4.949 0.00 0.00 +0.148 C ATOM 15 N LIG 1 2.540 8.053 4.923 0.00 0.00 -0.128 NA ATOM 16 C LIG 1 0.486 7.214 6.043 0.00 0.00 +0.026 C ATOM 17 C LIG 1 -0.650 6.482 6.026 0.00 0.00 +0.026 C BRANCH 11 19 ATOM 18 C LIG 1 -0.467 3.356 6.174 0.00 0.00 +0.021 C ATOM 19 C LIG 1 -1.469 4.280 5.454 0.00 0.00 +0.094 C BRANCH 19 20 ATOM 20 N LIG 1 -2.716 3.816 5.277 0.00 0.00 -0.216 NA ATOM 21 C LIG 1 -2.705 2.404 4.917 0.00 0.00 +0.107 C ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 4 22 ATOM 22 O LIG 1 2.210 2.081 0.252 0.00 0.00 -0.327 OA BRANCH 22 23 ATOM 23 C LIG 1 1.461 0.996 0.657 0.00 0.00 +0.268 C ATOM 24 O LIG 1 0.198 1.211 1.223 0.00 0.00 -0.326 OA ATOM 25 C LIG 1 -0.274 0.008 1.514 0.00 0.00 +0.176 C ATOM 26 C LIG 1 -0.112 -1.442 1.534 0.00 0.00 +0.171 C ATOM 27 O LIG 1 -1.040 -1.990 0.785 0.00 0.00 -0.222 OA ATOM 28 C LIG 1 1.279 -1.610 0.902 0.00 0.00 +0.138 C ATOM 29 C LIG 1 -0.173 -2.032 2.957 0.00 0.00 +0.037 C ATOM 30 C LIG 1 1.993 -0.371 0.498 0.00 0.00 +0.226 C ATOM 31 O LIG 1 3.130 -0.481 -0.025 0.00 0.00 -0.216 OA BRANCH 28 32 ATOM 32 N LIG 1 1.833 -2.832 0.747 0.00 0.00 -0.213 NA ATOM 33 C LIG 1 1.702 -3.290 -0.626 0.00 0.00 +0.108 C ENDBRANCH 28 32 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 7 ENDMDL MODEL 467 REMARK Name = DCSD000498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.989 1.524 -0.909 0.00 0.00 +0.000 C ATOM 2 C LIG 1 1.985 0.180 -0.929 0.00 0.00 +0.000 C ATOM 3 C LIG 1 0.843 -0.552 -0.405 0.00 0.00 +0.006 C ATOM 4 C LIG 1 0.818 -1.892 -0.416 0.00 0.00 +0.069 C ATOM 5 C LIG 1 1.975 -2.643 -0.972 0.00 0.00 +0.222 C ATOM 6 N LIG 1 1.971 -3.928 -0.991 0.00 0.00 -0.177 N ATOM 7 C LIG 1 3.115 -4.699 -1.541 0.00 0.00 +0.403 C ATOM 8 C LIG 1 0.822 -4.708 -0.465 0.00 0.00 +0.403 C ATOM 9 C LIG 1 3.137 -1.883 -1.504 0.00 0.00 +0.069 C ATOM 10 C LIG 1 3.122 -0.543 -1.474 0.00 0.00 +0.006 C ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -0.261 2.571 -1.170 0.00 0.00 +0.001 A ATOM 12 C LIG 1 0.807 2.224 -0.343 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.765 2.535 1.016 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -0.344 3.192 1.548 0.00 0.00 +0.015 A ATOM 15 C LIG 1 -1.412 3.539 0.721 0.00 0.00 +0.048 A ATOM 16 C LIG 1 -1.371 3.228 -0.639 0.00 0.00 +0.015 A BRANCH 15 17 ATOM 17 N LIG 1 -2.534 4.203 1.258 0.00 0.00 -0.304 N ATOM 18 C LIG 1 -2.592 4.518 2.672 0.00 0.00 +0.112 C ATOM 19 C LIG 1 -3.649 4.568 0.407 0.00 0.00 +0.112 C ENDBRANCH 15 17 ENDBRANCH 1 12 BRANCH 1 20 ATOM 20 C LIG 1 3.177 2.231 -1.456 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.221 2.581 -2.805 0.00 0.00 +0.001 A ATOM 22 C LIG 1 4.335 3.245 -3.318 0.00 0.00 +0.015 A ATOM 23 C LIG 1 5.406 3.559 -2.481 0.00 0.00 +0.048 A ATOM 24 C LIG 1 5.362 3.209 -1.131 0.00 0.00 +0.015 A ATOM 25 C LIG 1 4.248 2.545 -0.619 0.00 0.00 +0.001 A BRANCH 23 26 ATOM 26 N LIG 1 6.533 4.230 -2.999 0.00 0.00 -0.304 N ATOM 27 C LIG 1 6.594 4.585 -4.403 0.00 0.00 +0.112 C ATOM 28 C LIG 1 7.651 4.561 -2.138 0.00 0.00 +0.112 C ENDBRANCH 23 26 ENDBRANCH 1 20 TORSDOF 4 ENDMDL MODEL 468 REMARK Name = DCSD000499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.652 -3.057 3.764 0.00 0.00 -0.007 C ATOM 2 C LIG 1 0.930 -2.389 2.642 0.00 0.00 -0.017 C ATOM 3 C LIG 1 1.265 -2.900 1.213 0.00 0.00 +0.142 C ATOM 4 O LIG 1 2.229 -3.768 1.109 0.00 0.00 -0.222 OA ATOM 5 C LIG 1 1.601 -1.557 0.628 0.00 0.00 +0.035 C ATOM 6 C LIG 1 0.595 -0.559 1.090 0.00 0.00 +0.020 C ATOM 7 C LIG 1 0.864 0.867 0.791 0.00 0.00 +0.104 C ATOM 8 C LIG 1 -0.337 1.462 0.086 0.00 0.00 +0.077 C ATOM 9 C LIG 1 -1.008 0.207 -0.579 0.00 0.00 +0.151 C ATOM 10 O LIG 1 -0.228 0.088 -1.801 0.00 0.00 -0.452 OA ATOM 11 C LIG 1 0.225 1.340 -2.191 0.00 0.00 +0.319 C ATOM 12 O LIG 1 0.867 1.549 -3.208 0.00 0.00 -0.250 OA ATOM 13 C LIG 1 -2.385 0.595 -0.909 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -2.670 1.674 -1.348 0.00 0.00 +0.005 C ATOM 15 C LIG 1 -1.743 2.741 -1.588 0.00 0.00 +0.183 C ATOM 16 O LIG 1 -1.973 3.571 -2.499 0.00 0.00 -0.218 OA ATOM 17 C LIG 1 -0.267 2.374 -1.180 0.00 0.00 +0.122 C ATOM 18 C LIG 1 0.656 3.597 -1.016 0.00 0.00 +0.014 C ATOM 19 C LIG 1 -0.746 -0.913 0.351 0.00 0.00 +0.042 C ATOM 20 C LIG 1 -0.928 -2.321 0.119 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -0.004 -3.262 0.520 0.00 0.00 +0.035 C ATOM 22 C LIG 1 0.512 -1.016 2.490 0.00 0.00 +0.025 C ENDROOT BRANCH 7 23 ATOM 23 C LIG 1 1.893 1.675 1.517 0.00 0.00 +0.364 C ATOM 24 O LIG 1 3.067 1.189 1.534 0.00 0.00 -0.246 OA ATOM 25 O LIG 1 1.480 2.759 2.036 0.00 0.00 -0.246 OA ENDBRANCH 7 23 TORSDOF 1 ENDMDL MODEL 469 REMARK Name = DCSD000500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.918 -3.075 -0.748 0.00 0.00 -0.039 N ATOM 2 H LIG 1 4.387 -3.088 0.167 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.717 -2.306 -0.867 0.00 0.00 +0.376 C ATOM 4 O LIG 1 2.084 -2.224 -1.916 0.00 0.00 -0.246 OA ATOM 5 N LIG 1 2.373 -1.685 0.316 0.00 0.00 -0.108 N ATOM 6 H LIG 1 2.950 -1.802 1.142 0.00 0.00 +0.000 HD ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 1.197 -0.875 0.366 0.00 0.00 -0.183 NA ATOM 8 C LIG 1 0.335 -1.335 1.463 0.00 0.00 +0.094 C ATOM 9 C LIG 1 -0.568 -0.131 1.718 0.00 0.00 +0.019 C ATOM 10 C LIG 1 0.249 1.085 1.236 0.00 0.00 +0.019 C ATOM 11 C LIG 1 -0.600 1.750 0.148 0.00 0.00 +0.002 C ATOM 12 C LIG 1 -2.022 1.335 0.484 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.855 -0.119 0.889 0.00 0.00 +0.002 C ATOM 14 C LIG 1 1.566 0.498 0.736 0.00 0.00 +0.094 C ENDBRANCH 5 7 BRANCH 1 15 ATOM 15 S LIG 1 4.675 -3.933 -2.018 0.00 0.00 +0.097 S ATOM 16 O LIG 1 6.039 -4.248 -1.640 0.00 0.00 -0.148 OA ATOM 17 O LIG 1 4.396 -3.269 -3.277 0.00 0.00 -0.148 OA BRANCH 15 23 ATOM 18 C LIG 1 1.861 -6.731 -2.799 0.00 0.00 -0.003 A ATOM 19 C LIG 1 2.272 -7.805 -2.010 0.00 0.00 -0.022 A ATOM 20 C LIG 1 1.486 -9.073 -2.006 0.00 0.00 +0.031 C ATOM 21 C LIG 1 3.418 -7.694 -1.222 0.00 0.00 -0.003 A ATOM 22 C LIG 1 4.153 -6.509 -1.225 0.00 0.00 +0.020 A ATOM 23 C LIG 1 3.742 -5.434 -2.014 0.00 0.00 +0.127 A ATOM 24 C LIG 1 2.596 -5.546 -2.801 0.00 0.00 +0.020 A ENDBRANCH 15 23 ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 470 REMARK Name = DCSD000501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.589 -2.008 -2.520 0.00 0.00 +0.317 C ATOM 2 O LIG 1 1.724 -2.428 -2.341 0.00 0.00 -0.250 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -0.079 -1.133 -1.711 0.00 0.00 -0.444 OA BRANCH 3 4 ATOM 4 C LIG 1 0.643 -0.686 -0.559 0.00 0.00 +0.235 C BRANCH 4 8 ATOM 5 C LIG 1 -1.823 2.025 1.672 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -1.865 0.658 1.946 0.00 0.00 -0.000 A ATOM 7 C LIG 1 -1.063 -0.223 1.221 0.00 0.00 -0.001 A ATOM 8 C LIG 1 -0.220 0.263 0.221 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -0.178 1.630 -0.052 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -0.980 2.511 0.673 0.00 0.00 -0.000 A ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 C LIG 1 -0.303 -2.375 -3.685 0.00 0.00 +0.112 C BRANCH 11 12 ATOM 12 C LIG 1 0.390 -3.339 -4.654 0.00 0.00 +0.042 C BRANCH 12 13 ATOM 13 CA LIG 1 -0.486 -3.691 -5.861 0.00 0.00 +0.195 C BRANCH 13 14 ATOM 14 N LIG 1 0.245 -4.498 -6.812 0.00 0.00 -0.121 NA ATOM 15 H1 LIG 1 -0.269 -5.063 -7.464 0.00 0.00 +0.000 HD ATOM 16 H2 LIG 1 1.226 -4.327 -6.939 0.00 0.00 +0.000 HD ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 -1.799 -4.395 -5.471 0.00 0.00 +0.382 C ATOM 18 OXT LIG 1 -2.869 -3.816 -5.805 0.00 0.00 -0.244 OA ATOM 19 O LIG 1 -1.641 -5.484 -4.846 0.00 0.00 -0.244 OA ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 8 ENDMDL MODEL 471 REMARK Name = DCSD000502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.691 -1.850 1.062 0.00 0.00 +0.226 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -4.724 -0.903 1.336 0.00 0.00 -0.217 OA ATOM 3 H LIG 1 -5.140 -0.699 0.485 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -4.294 -3.115 0.433 0.00 0.00 +0.286 C BRANCH 4 5 ATOM 5 C LIG 1 -4.950 -3.022 -0.955 0.00 0.00 +0.397 C ATOM 6 O LIG 1 -4.506 -3.800 -1.842 0.00 0.00 -0.243 OA ATOM 7 O LIG 1 -5.866 -2.153 -1.039 0.00 0.00 -0.243 OA ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 O LIG 1 -5.303 -3.606 1.321 0.00 0.00 -0.208 OA ATOM 9 H LIG 1 -5.567 -4.472 0.978 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 C LIG 1 -2.579 -1.192 0.222 0.00 0.00 +0.218 C BRANCH 10 11 ATOM 11 O LIG 1 -1.524 -2.128 0.008 0.00 0.00 -0.217 OA ATOM 12 H LIG 1 -1.926 -2.904 -0.412 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -1.991 0.070 0.891 0.00 0.00 +0.217 C BRANCH 13 14 ATOM 14 O LIG 1 -1.497 -0.247 2.192 0.00 0.00 -0.217 OA ATOM 15 H LIG 1 -1.213 0.591 2.590 0.00 0.00 +0.000 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -0.856 0.713 0.094 0.00 0.00 +0.217 C BRANCH 16 17 ATOM 17 O LIG 1 -1.319 1.104 -1.188 0.00 0.00 -0.217 OA ATOM 18 H LIG 1 -0.565 1.504 -1.652 0.00 0.00 +0.000 HD ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 10 13 ENDBRANCH 1 10 TORSDOF 10 ENDMDL MODEL 472 REMARK Name = DCSD000503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.160 -0.622 -0.424 0.00 0.00 +0.184 C ATOM 2 C LIG 1 1.072 -0.409 1.115 0.00 0.00 +0.289 C ATOM 3 O LIG 1 0.299 0.780 1.371 0.00 0.00 -0.324 OA ATOM 4 C LIG 1 -1.051 0.692 0.912 0.00 0.00 +0.183 C ATOM 5 C LIG 1 -1.079 0.550 -0.610 0.00 0.00 +0.213 C ATOM 6 O LIG 1 2.288 -0.180 1.581 0.00 0.00 -0.188 OA ATOM 7 C LIG 1 -0.245 -0.654 -1.056 0.00 0.00 +0.207 C ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.863 -1.872 -0.751 0.00 0.00 -0.125 NA ATOM 9 H LIG 1 1.667 -2.292 -1.628 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 2.637 -2.124 -0.185 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 5 11 ATOM 11 O LIG 1 -2.429 0.379 -1.034 0.00 0.00 -0.218 OA ATOM 12 H LIG 1 -2.748 -0.436 -0.616 0.00 0.00 +0.000 HD ENDBRANCH 5 11 BRANCH 7 13 ATOM 13 O LIG 1 -0.105 -0.619 -2.478 0.00 0.00 -0.219 OA ATOM 14 H LIG 1 0.358 0.206 -2.685 0.00 0.00 +0.000 HD ENDBRANCH 7 13 BRANCH 4 15 ATOM 15 C LIG 1 -1.773 1.955 1.374 0.00 0.00 +0.214 C BRANCH 15 16 ATOM 16 O LIG 1 -1.717 2.014 2.787 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 -2.182 2.825 3.057 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 5 ENDMDL MODEL 473 REMARK Name = DCSD000504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.105 -0.032 -2.138 0.00 0.00 +0.280 C ATOM 2 O LIG 1 -1.150 0.345 -2.661 0.00 0.00 -0.270 OA ATOM 3 N LIG 1 0.675 -1.053 -2.638 0.00 0.00 -0.086 N ATOM 4 H LIG 1 0.447 -1.540 -3.499 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 1.513 -1.355 -2.152 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 0.444 0.530 -0.847 0.00 0.00 +0.197 C BRANCH 6 7 ATOM 7 N LIG 1 0.108 1.920 -0.744 0.00 0.00 -0.121 NA ATOM 8 H LIG 1 0.059 2.352 0.168 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.124 2.497 -1.572 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 474 REMARK Name = DCSD000505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLY A 1 0.792 -0.617 0.435 0.00 0.00 +0.223 C ENDROOT BRANCH 1 2 ATOM 2 C GLY A 1 0.455 -1.000 1.866 0.00 0.00 +0.384 C ATOM 3 OXT GLY A 1 -0.637 -0.539 2.303 0.00 0.00 -0.244 OA ATOM 4 O GLY A 1 1.315 -1.723 2.446 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N GLY A 1 0.916 -1.855 -0.287 0.00 0.00 -0.119 NA ATOM 6 H1 GLY A 1 0.783 -1.857 -1.286 0.00 0.00 +0.000 HD ATOM 7 H2 GLY A 1 1.329 -2.652 0.172 0.00 0.00 +0.000 HD ENDBRANCH 1 5 TORSDOF 2 ENDMDL MODEL 475 REMARK Name = DCSD000506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.330 0.989 2.275 0.00 0.00 +0.535 C ATOM 2 N LIG 1 -0.011 1.153 2.605 0.00 0.00 +0.135 N ATOM 3 H LIG 1 -0.740 0.636 2.120 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -0.298 1.795 3.340 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 N LIG 1 2.293 1.718 2.965 0.00 0.00 +0.135 N ATOM 6 H LIG 1 2.046 2.369 3.706 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 3.281 1.618 2.746 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 1.677 0.097 1.260 0.00 0.00 -0.074 N ATOM 9 H LIG 1 2.663 -0.009 1.030 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 0.678 -0.678 0.524 0.00 0.00 +0.333 C BRANCH 10 11 ATOM 11 C LIG 1 1.454 -1.515 -0.479 0.00 0.00 +0.408 C ATOM 12 O LIG 1 1.153 -1.318 -1.690 0.00 0.00 -0.242 OA ATOM 13 O LIG 1 2.296 -2.312 0.024 0.00 0.00 -0.242 OA ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 476 REMARK Name = DCSD000507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.486 0.605 -6.048 0.00 0.00 +0.003 A ATOM 2 C LIG 1 4.465 0.126 -4.738 0.00 0.00 +0.040 A ATOM 3 C LIG 1 3.306 0.244 -3.971 0.00 0.00 +0.172 A ATOM 4 C LIG 1 2.169 0.842 -4.513 0.00 0.00 +0.172 A ATOM 5 C LIG 1 2.190 1.321 -5.823 0.00 0.00 +0.040 A ATOM 6 C LIG 1 3.349 1.203 -6.591 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.299 -0.227 -2.693 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 3.690 0.681 -1.665 0.00 0.00 +0.253 C ENDBRANCH 3 7 BRANCH 4 9 ATOM 9 O LIG 1 1.025 0.965 -3.770 0.00 0.00 -0.470 OA BRANCH 9 10 ATOM 10 C LIG 1 0.545 2.287 -3.548 0.00 0.00 +0.241 C BRANCH 10 11 ATOM 11 C LIG 1 -0.227 2.343 -2.235 0.00 0.00 +0.228 C BRANCH 11 12 ATOM 12 O LIG 1 -1.348 1.460 -2.323 0.00 0.00 -0.216 OA ATOM 13 H LIG 1 -1.895 1.788 -3.052 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 -0.754 3.745 -1.959 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.487 3.732 -0.739 0.00 0.00 -0.217 OA ATOM 16 H LIG 1 -1.806 4.637 -0.596 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 4 9 TORSDOF 7 ENDMDL MODEL 477 REMARK Name = DCSD000508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.834 2.096 1.355 0.00 0.00 +0.201 C ATOM 2 N LIG 1 1.546 1.442 0.348 0.00 0.00 -0.216 NA ATOM 3 C LIG 1 0.752 0.494 -0.014 0.00 0.00 +0.176 C ATOM 4 C LIG 1 0.887 -0.555 -1.024 0.00 0.00 +0.302 C ATOM 5 O LIG 1 1.920 -0.590 -1.675 0.00 0.00 -0.263 OA ATOM 6 N LIG 1 -0.185 -1.412 -1.139 0.00 0.00 -0.171 NA ATOM 7 C LIG 1 -1.247 -1.262 -0.368 0.00 0.00 +0.261 C ATOM 8 N LIG 1 -1.410 -0.270 0.608 0.00 0.00 -0.190 NA ATOM 9 C LIG 1 -0.458 0.575 0.785 0.00 0.00 +0.189 C ATOM 10 N LIG 1 -0.348 1.624 1.647 0.00 0.00 -0.203 NA ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -2.292 -2.144 -0.522 0.00 0.00 -0.086 N ATOM 12 H LIG 1 -2.203 -2.856 -1.205 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -3.087 -2.029 0.058 0.00 0.00 +0.000 HD ENDBRANCH 7 11 TORSDOF 1 ENDMDL MODEL 478 REMARK Name = DCSD000509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C8 G A 1 1.157 1.648 3.145 0.00 0.00 +0.182 A ATOM 2 N9 G A 1 0.989 0.679 2.324 0.00 0.00 -0.269 N ATOM 3 C4 G A 1 2.156 -0.244 2.614 0.00 0.00 +0.172 A ATOM 4 N3 G A 1 2.563 -1.367 2.147 0.00 0.00 -0.192 NA ATOM 5 C2 G A 1 3.728 -1.920 2.696 0.00 0.00 +0.261 C ATOM 6 N1 G A 1 4.451 -1.380 3.662 0.00 0.00 -0.171 NA ATOM 7 C6 G A 1 4.089 -0.175 4.222 0.00 0.00 +0.302 C ATOM 8 O6 G A 1 4.676 0.417 5.116 0.00 0.00 -0.263 OA ATOM 9 C5 G A 1 2.876 0.440 3.678 0.00 0.00 +0.175 A ATOM 10 N7 G A 1 2.277 1.550 3.981 0.00 0.00 -0.217 NA ENDROOT BRANCH 2 11 ATOM 11 C1* G A 1 -0.023 0.384 1.300 0.00 0.00 +0.241 C ATOM 12 O4* G A 1 -0.299 -1.008 1.053 0.00 0.00 -0.331 OA ATOM 13 C4* G A 1 -0.123 -1.270 -0.348 0.00 0.00 +0.183 C ATOM 14 C3* G A 1 -0.239 0.079 -1.034 0.00 0.00 +0.216 C ATOM 15 C2* G A 1 0.434 0.985 -0.025 0.00 0.00 +0.234 C BRANCH 14 16 ATOM 16 O3* G A 1 0.441 0.104 -2.274 0.00 0.00 -0.217 OA ATOM 17 H3* G A 1 1.350 -0.202 -2.109 0.00 0.00 +0.000 HD ENDBRANCH 14 16 BRANCH 15 18 ATOM 18 O2* G A 1 -0.017 2.321 -0.183 0.00 0.00 -0.215 OA ATOM 19 H2* G A 1 -0.978 2.314 -0.041 0.00 0.00 +0.000 HD ENDBRANCH 15 18 BRANCH 13 20 ATOM 20 C5* G A 1 -1.163 -2.274 -0.812 0.00 0.00 +0.214 C BRANCH 20 21 ATOM 21 O5* G A 1 -0.960 -3.496 -0.120 0.00 0.00 -0.218 OA ATOM 22 H5* G A 1 -1.637 -4.117 -0.437 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 2 11 BRANCH 5 23 ATOM 23 N2 G A 1 4.137 -3.125 2.173 0.00 0.00 -0.086 N ATOM 24 H21 G A 1 4.958 -3.538 2.543 0.00 0.00 +0.000 HD ATOM 25 H22 G A 1 3.592 -3.527 1.449 0.00 0.00 +0.000 HD ENDBRANCH 5 23 TORSDOF 6 ENDMDL MODEL 479 REMARK Name = DCSD000510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.929 0.448 0.256 0.00 0.00 +0.531 C ATOM 2 N LIG 1 -1.362 1.122 -0.876 0.00 0.00 +0.134 N ATOM 3 H LIG 1 -0.812 1.119 -1.732 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -2.239 1.637 -0.885 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 N LIG 1 -1.722 0.484 1.401 0.00 0.00 +0.134 N ATOM 6 H LIG 1 -2.603 0.993 1.416 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 -1.442 0.003 2.253 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 0.275 -0.269 0.292 0.00 0.00 -0.004 N ATOM 9 H LIG 1 0.473 -0.718 1.188 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 1.291 -0.491 -0.708 0.00 0.00 +0.273 C ATOM 11 S LIG 1 1.318 0.078 -2.277 0.00 0.00 +0.006 S BRANCH 10 12 ATOM 12 N LIG 1 2.318 -1.269 -0.230 0.00 0.00 -0.084 N ATOM 13 H LIG 1 3.119 -1.524 -0.798 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 2.308 -1.617 0.723 0.00 0.00 +0.000 HD ENDBRANCH 10 12 ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 480 REMARK Name = DCSD000512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.643 -3.348 -0.350 0.00 0.00 -0.273 NA ATOM 2 C LIG 1 1.702 -3.231 -1.360 0.00 0.00 +0.075 C ATOM 3 C LIG 1 2.598 -2.027 -1.061 0.00 0.00 +0.052 C ATOM 4 C LIG 1 1.810 -0.698 -1.032 0.00 0.00 +0.148 C ATOM 5 C LIG 1 0.642 -0.888 -0.036 0.00 0.00 +0.052 C ATOM 6 C LIG 1 -0.195 -2.143 -0.313 0.00 0.00 +0.075 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.448 -0.195 -2.431 0.00 0.00 +0.005 A ATOM 8 C LIG 1 2.449 -0.001 -3.383 0.00 0.00 -0.001 A ATOM 9 C LIG 1 2.119 0.456 -4.659 0.00 0.00 +0.011 A ATOM 10 C LIG 1 0.788 0.718 -4.984 0.00 0.00 +0.058 A ATOM 11 CL LIG 1 0.381 1.281 -6.558 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 -0.213 0.524 -4.032 0.00 0.00 +0.011 A ATOM 13 C LIG 1 0.117 0.067 -2.756 0.00 0.00 -0.001 A ENDBRANCH 4 7 BRANCH 4 14 ATOM 14 O LIG 1 2.679 0.292 -0.456 0.00 0.00 -0.221 OA ATOM 15 H LIG 1 2.911 -0.024 0.431 0.00 0.00 +0.000 HD ENDBRANCH 4 14 BRANCH 1 16 ATOM 16 C LIG 1 -0.174 -4.535 -0.597 0.00 0.00 +0.073 C BRANCH 16 17 ATOM 17 C LIG 1 0.530 -5.828 -0.187 0.00 0.00 +0.025 C BRANCH 17 18 ATOM 18 C LIG 1 0.923 -5.875 1.293 0.00 0.00 +0.071 C BRANCH 18 19 ATOM 19 C LIG 1 -0.269 -5.789 2.237 0.00 0.00 +0.173 C ATOM 20 O LIG 1 -1.371 -6.247 1.945 0.00 0.00 -0.291 OA BRANCH 19 22 ATOM 21 C LIG 1 1.153 -5.118 4.179 0.00 0.00 +0.005 A ATOM 22 C LIG 1 -0.092 -5.107 3.550 0.00 0.00 +0.035 A ATOM 23 C LIG 1 -1.171 -4.457 4.149 0.00 0.00 +0.005 A ATOM 24 C LIG 1 -1.005 -3.818 5.378 0.00 0.00 +0.030 A ATOM 25 C LIG 1 0.240 -3.829 6.007 0.00 0.00 +0.140 A ATOM 26 F LIG 1 0.399 -3.216 7.187 0.00 0.00 -0.204 F ATOM 27 C LIG 1 1.319 -4.479 5.408 0.00 0.00 +0.030 A ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 481 REMARK Name = DCSD000513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.111 -0.351 -1.058 0.00 0.00 +0.322 C ATOM 2 O LIG 1 1.673 -1.647 -0.863 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 0.734 -2.695 -1.109 0.00 0.00 +0.181 C ATOM 4 C LIG 1 0.274 -2.663 -2.571 0.00 0.00 +0.214 C ATOM 5 C LIG 1 -0.299 -1.290 -2.927 0.00 0.00 +0.221 C ATOM 6 C LIG 1 0.648 -0.169 -2.503 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -0.741 -3.638 -2.795 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 -1.484 -3.402 -2.218 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 -0.491 -1.233 -4.342 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 0.382 -1.367 -4.741 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 -0.042 1.073 -2.629 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.581 1.763 -2.354 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -0.026 -0.185 -0.211 0.00 0.00 -0.450 OA BRANCH 13 22 ATOM 14 C LIG 1 1.899 -0.311 5.402 0.00 0.00 +0.196 C ATOM 15 O LIG 1 2.123 -0.560 4.006 0.00 0.00 -0.474 OA ATOM 16 C LIG 1 1.285 0.160 3.194 0.00 0.00 +0.148 A ATOM 17 C LIG 1 0.694 1.369 3.574 0.00 0.00 +0.108 A ATOM 18 C LIG 1 1.014 1.940 4.899 0.00 0.00 +0.183 C ATOM 19 O LIG 1 0.530 3.003 5.270 0.00 0.00 -0.291 OA ATOM 20 C LIG 1 -0.153 2.047 2.695 0.00 0.00 +0.204 A ATOM 21 C LIG 1 -0.397 1.518 1.427 0.00 0.00 +0.079 A ATOM 22 C LIG 1 0.209 0.324 1.037 0.00 0.00 +0.148 A ATOM 23 C LIG 1 1.054 -0.353 1.917 0.00 0.00 +0.074 A ATOM 24 C LIG 1 2.021 1.178 5.720 0.00 0.00 +0.117 C BRANCH 14 26 ATOM 25 C LIG 1 2.452 -2.124 7.064 0.00 0.00 +0.003 A ATOM 26 C LIG 1 2.898 -1.123 6.200 0.00 0.00 +0.021 A ATOM 27 C LIG 1 4.263 -0.872 6.069 0.00 0.00 +0.044 A ATOM 28 C LIG 1 5.184 -1.621 6.802 0.00 0.00 +0.229 A ATOM 29 C LIG 1 4.738 -2.621 7.666 0.00 0.00 +0.177 A ATOM 30 C LIG 1 3.373 -2.873 7.797 0.00 0.00 +0.040 A BRANCH 28 31 ATOM 31 O LIG 1 6.515 -1.365 6.667 0.00 0.00 -0.283 OA ATOM 32 H LIG 1 6.655 -0.645 6.033 0.00 0.00 +0.000 HD ENDBRANCH 28 31 BRANCH 29 33 ATOM 33 O LIG 1 5.627 -3.360 8.387 0.00 0.00 -0.468 OA ATOM 34 C LIG 1 6.115 -4.557 7.785 0.00 0.00 +0.253 C ENDBRANCH 29 33 ENDBRANCH 14 26 BRANCH 20 35 ATOM 35 O LIG 1 -0.759 3.224 3.019 0.00 0.00 -0.286 OA ATOM 36 H LIG 1 -0.516 3.490 3.920 0.00 0.00 +0.000 HD ENDBRANCH 20 35 ENDBRANCH 13 22 ENDBRANCH 1 13 BRANCH 3 37 ATOM 37 C LIG 1 1.416 -3.999 -0.754 0.00 0.00 +0.177 C BRANCH 37 38 ATOM 38 O LIG 1 1.822 -3.953 0.605 0.00 0.00 -0.326 OA BRANCH 38 39 ATOM 39 C LIG 1 2.473 -5.162 0.993 0.00 0.00 +0.270 C ATOM 40 O LIG 1 3.821 -5.155 0.526 0.00 0.00 -0.328 OA ATOM 41 C LIG 1 4.563 -4.034 1.009 0.00 0.00 +0.151 C ATOM 42 C LIG 1 5.936 -4.083 0.344 0.00 0.00 +0.035 C ATOM 43 C LIG 1 4.659 -4.078 2.537 0.00 0.00 +0.212 C ATOM 44 C LIG 1 3.266 -4.150 3.165 0.00 0.00 +0.220 C ATOM 45 C LIG 1 2.425 -5.250 2.518 0.00 0.00 +0.241 C BRANCH 43 46 ATOM 46 O LIG 1 5.306 -2.908 3.030 0.00 0.00 -0.218 OA ATOM 47 H LIG 1 4.756 -2.155 2.763 0.00 0.00 +0.000 HD ENDBRANCH 43 46 BRANCH 44 48 ATOM 48 O LIG 1 3.410 -4.427 4.559 0.00 0.00 -0.217 OA ATOM 49 H LIG 1 2.514 -4.465 4.924 0.00 0.00 +0.000 HD ENDBRANCH 44 48 BRANCH 45 50 ATOM 50 O LIG 1 2.938 -6.513 2.940 0.00 0.00 -0.215 OA ATOM 51 H LIG 1 2.387 -7.188 2.516 0.00 0.00 +0.000 HD ENDBRANCH 45 50 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 3 37 TORSDOF 15 ENDMDL MODEL 482 REMARK Name = DCSD000514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.245 1.903 -1.602 0.00 0.00 +0.278 C ATOM 2 O LIG 1 1.736 1.721 -2.714 0.00 0.00 -0.270 OA ATOM 3 N LIG 1 0.142 2.700 -1.382 0.00 0.00 -0.086 N ATOM 4 H LIG 1 -0.297 3.205 -2.144 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 -0.269 2.818 -0.461 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 1.755 1.236 -0.334 0.00 0.00 +0.171 C ATOM 7 C LIG 1 1.083 -0.111 -0.118 0.00 0.00 +0.030 C BRANCH 6 8 ATOM 8 N LIG 1 3.183 1.091 -0.445 0.00 0.00 -0.123 NA ATOM 9 H LIG 1 3.711 1.798 -0.930 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.652 0.409 0.129 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 483 REMARK Name = DCSD000515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.101 0.783 -1.613 0.00 0.00 +0.042 A ATOM 2 C LIG 1 0.944 -0.333 -1.152 0.00 0.00 +0.105 A ATOM 3 N LIG 1 0.877 -0.902 0.009 0.00 0.00 -0.189 NA ATOM 4 C LIG 1 -0.064 -0.438 0.915 0.00 0.00 +0.369 A ATOM 5 O LIG 1 -0.185 -0.931 2.037 0.00 0.00 -0.243 OA ATOM 6 N LIG 1 -0.883 0.618 0.519 0.00 0.00 -0.189 N ATOM 7 H LIG 1 -1.579 0.975 1.166 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.790 1.202 -0.715 0.00 0.00 +0.105 A ENDROOT TORSDOF 0 ENDMDL MODEL 484 REMARK Name = DCSD000517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.115 -0.807 2.541 0.00 0.00 +0.030 A ATOM 2 C LIG 1 -1.288 -0.030 1.724 0.00 0.00 +0.078 A ATOM 3 CL LIG 1 -1.099 1.643 2.114 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 -0.642 -0.605 0.633 0.00 0.00 +0.137 A ATOM 5 C LIG 1 -0.819 -1.957 0.358 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -1.652 -2.722 1.181 0.00 0.00 +0.140 A ATOM 7 S LIG 1 -1.814 -4.438 0.799 0.00 0.00 +0.080 S ATOM 8 O LIG 1 -2.857 -4.535 -0.202 0.00 0.00 -0.151 OA ATOM 9 O LIG 1 -0.485 -4.971 0.570 0.00 0.00 -0.151 OA ATOM 10 N LIG 1 -2.389 -5.046 2.289 0.00 0.00 -0.054 NA ATOM 11 H LIG 1 -1.689 -5.391 2.958 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 -3.494 -4.276 2.888 0.00 0.00 +0.227 C ATOM 13 N LIG 1 -3.134 -2.899 3.143 0.00 0.00 -0.215 N ATOM 14 H LIG 1 -3.619 -2.406 3.884 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -2.323 -2.172 2.285 0.00 0.00 +0.086 A ENDROOT BRANCH 4 16 ATOM 16 S LIG 1 0.406 0.320 -0.423 0.00 0.00 +0.094 S ATOM 17 O LIG 1 0.016 1.719 -0.342 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 0.453 -0.348 -1.714 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 N LIG 1 1.909 0.119 0.362 0.00 0.00 +0.039 NA ATOM 20 H LIG 1 2.309 0.929 0.850 0.00 0.00 +0.000 HD ATOM 21 H LIG 1 2.610 -0.483 -0.088 0.00 0.00 +0.000 HD ENDBRANCH 16 19 ENDBRANCH 4 16 TORSDOF 2 ENDMDL MODEL 485 REMARK Name = DCSD000520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.341 -0.104 2.162 0.00 0.00 -0.239 N ATOM 2 H LIG 1 -1.370 -0.086 3.175 0.00 0.00 -0.020 HD ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 -3.363 1.622 3.236 0.00 0.00 -0.110 A ATOM 4 C LIG 1 -2.759 1.868 1.991 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -1.771 1.019 1.474 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -1.194 1.289 0.241 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -1.631 2.410 -0.436 0.00 0.00 +0.100 A ATOM 8 N LIG 1 -2.581 3.254 0.028 0.00 0.00 -0.244 NA ATOM 9 C LIG 1 -3.139 2.989 1.224 0.00 0.00 +0.083 A ATOM 10 C LIG 1 -4.121 3.832 1.738 0.00 0.00 -0.083 A ATOM 11 C LIG 1 -4.721 3.587 2.976 0.00 0.00 +0.059 A ATOM 12 CL LIG 1 -5.930 4.658 3.572 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -4.342 2.481 3.726 0.00 0.00 +0.278 A ENDBRANCH 1 5 BRANCH 1 14 ATOM 14 C LIG 1 -0.853 -1.301 1.517 0.00 0.00 +0.093 C ATOM 15 C LIG 1 -0.409 -2.308 2.573 0.00 0.00 +0.023 C BRANCH 14 16 ATOM 16 C LIG 1 -1.915 -1.911 0.592 0.00 0.00 +0.023 C BRANCH 16 17 ATOM 17 C LIG 1 -3.191 -2.308 1.342 0.00 0.00 +0.019 C BRANCH 17 18 ATOM 18 C LIG 1 -4.245 -2.856 0.387 0.00 0.00 +0.072 C BRANCH 18 19 ATOM 19 N LIG 1 -4.609 -1.887 -0.611 0.00 0.00 -0.271 NA BRANCH 19 20 ATOM 20 C LIG 1 -5.235 -2.528 -1.777 0.00 0.00 +0.072 C ATOM 21 C LIG 1 -4.309 -3.507 -2.415 0.00 0.00 +0.019 C ENDBRANCH 19 20 BRANCH 19 22 ATOM 22 C LIG 1 -5.519 -0.869 -0.063 0.00 0.00 +0.108 C BRANCH 22 23 ATOM 23 C LIG 1 -5.451 0.386 -0.914 0.00 0.00 +0.199 C BRANCH 23 24 ATOM 24 O LIG 1 -6.358 1.354 -0.403 0.00 0.00 -0.219 OA ATOM 25 H LIG 1 -6.283 2.136 -0.973 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 10 ENDMDL MODEL 486 REMARK Name = DCSD000521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.857 -0.275 3.632 0.00 0.00 +0.269 C ATOM 2 O LIG 1 3.876 0.109 3.029 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 2.804 -0.370 5.028 0.00 0.00 -0.167 N ATOM 4 H LIG 1 1.933 -0.637 5.474 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 7 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 8 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.103 A ATOM 9 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.074 A ATOM 10 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.008 A ENDBRANCH 1 9 BRANCH 3 11 ATOM 11 C LIG 1 3.913 -0.037 5.895 0.00 0.00 +0.298 C BRANCH 11 12 ATOM 12 O LIG 1 3.820 1.330 6.258 0.00 0.00 -0.194 OA ATOM 13 H LIG 1 4.576 1.523 6.839 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 487 REMARK Name = DCSD000522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.879 3.350 -0.832 0.00 0.00 +0.057 C ATOM 2 C LIG 1 -0.592 2.686 -0.332 0.00 0.00 +0.003 C ATOM 3 C LIG 1 -1.050 2.091 1.136 0.00 0.00 +0.009 C ATOM 4 C LIG 1 -0.673 0.608 1.500 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.792 -0.519 0.311 0.00 0.00 +0.016 C ATOM 6 C LIG 1 0.049 -1.863 0.523 0.00 0.00 +0.049 C ATOM 7 C LIG 1 1.558 -1.571 1.023 0.00 0.00 -0.039 C ATOM 8 C LIG 1 1.707 -0.374 1.755 0.00 0.00 +0.022 C ATOM 9 C LIG 1 2.550 -2.057 0.328 0.00 0.00 +0.029 C ATOM 10 C LIG 1 2.665 -2.854 -0.864 0.00 0.00 +0.176 C ATOM 11 O LIG 1 3.695 -3.226 -1.396 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 1.322 -3.124 -1.300 0.00 0.00 +0.113 C ATOM 13 C LIG 1 0.058 -2.742 -0.763 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -0.625 -2.724 1.654 0.00 0.00 +0.007 C ATOM 15 C LIG 1 -0.383 0.197 -0.903 0.00 0.00 -0.004 C ATOM 16 C LIG 1 0.726 0.541 1.952 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -2.509 2.293 1.050 0.00 0.00 -0.004 C ATOM 18 C LIG 1 -0.287 1.524 -1.159 0.00 0.00 -0.000 C ATOM 19 C LIG 1 0.566 3.696 -0.182 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -2.971 3.026 0.008 0.00 0.00 +0.007 C ENDROOT BRANCH 1 22 ATOM 21 C LIG 1 -3.375 4.505 -2.612 0.00 0.00 +0.072 C ATOM 22 C LIG 1 -2.010 4.056 -2.097 0.00 0.00 +0.151 C ATOM 23 O LIG 1 -1.106 4.359 -2.859 0.00 0.00 -0.296 OA ENDBRANCH 1 22 BRANCH 13 24 ATOM 24 O LIG 1 -1.113 -3.100 -1.381 0.00 0.00 -0.452 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.275 -4.444 -1.486 0.00 0.00 +0.318 C ATOM 26 O LIG 1 -0.579 -5.380 -1.136 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 -2.563 -4.864 -2.179 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 13 24 TORSDOF 3 ENDMDL MODEL 488 REMARK Name = DCSD000524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 0.847 0.241 0.245 0.00 0.00 +0.206 C ATOM 2 N UNK 1 -0.041 1.390 0.477 0.00 0.00 -0.206 NA ATOM 3 H UNK 1 0.104 2.057 -0.282 0.00 0.00 +0.000 HD ATOM 4 C UNK 1 -1.414 0.878 0.371 0.00 0.00 +0.092 C ATOM 5 C UNK 1 -1.321 -0.178 -0.707 0.00 0.00 +0.054 C ATOM 6 C UNK 1 0.009 -0.849 -0.408 0.00 0.00 +0.180 C ENDROOT BRANCH 1 7 ATOM 7 C UNK 1 1.909 0.750 -0.709 0.00 0.00 +0.383 C ATOM 8 O UNK 1 3.088 0.708 -0.259 0.00 0.00 -0.244 OA ATOM 9 O UNK 1 1.482 1.149 -1.827 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 6 10 ATOM 10 O UNK 1 -0.192 -1.944 0.470 0.00 0.00 -0.221 OA ATOM 11 H UNK 1 0.680 -2.341 0.632 0.00 0.00 +0.000 HD ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 489 REMARK Name = DCSD000526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.225 0.506 0.169 0.00 0.00 +0.206 C ATOM 2 O LIG 1 -0.162 1.434 0.974 0.00 0.00 -0.523 OA ATOM 3 N LIG 1 0.735 -0.467 0.011 0.00 0.00 -0.181 N ATOM 4 H LIG 1 0.638 -1.213 -0.667 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 -1.298 0.325 -0.682 0.00 0.00 -0.101 N ATOM 6 H LIG 1 -2.085 0.965 -0.681 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 -1.299 -0.463 -1.321 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 8 ATOM 8 O LIG 1 1.855 -0.362 0.848 0.00 0.00 -0.401 OA ATOM 9 H LIG 1 1.620 0.438 1.349 0.00 0.00 +0.000 HD ENDBRANCH 3 8 TORSDOF 1 ENDMDL MODEL 490 REMARK Name = DCSD000529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.826 1.358 0.643 0.00 0.00 +0.201 C ATOM 2 N LIG 1 0.818 0.787 1.423 0.00 0.00 -0.216 NA ATOM 3 C LIG 1 0.096 0.154 0.563 0.00 0.00 +0.176 C ATOM 4 C LIG 1 -1.117 -0.655 0.722 0.00 0.00 +0.301 C ATOM 5 O LIG 1 -1.571 -0.788 1.849 0.00 0.00 -0.263 OA ATOM 6 N LIG 1 -1.630 -1.192 -0.440 0.00 0.00 -0.184 NA ATOM 7 C LIG 1 -1.016 -0.946 -1.569 0.00 0.00 +0.203 C ATOM 8 N LIG 1 0.131 -0.192 -1.791 0.00 0.00 -0.203 NA ATOM 9 C LIG 1 0.677 0.346 -0.758 0.00 0.00 +0.188 C ATOM 10 N LIG 1 1.786 1.128 -0.641 0.00 0.00 -0.203 NA ENDROOT TORSDOF 0 ENDMDL MODEL 491 REMARK Name = DCSD000530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.612 2.191 -0.811 0.00 0.00 -0.005 A ATOM 2 C LIG 1 -1.287 2.520 0.365 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -2.515 3.179 0.302 0.00 0.00 -0.005 A ATOM 4 C LIG 1 -3.067 3.509 -0.935 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -2.392 3.180 -2.111 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -1.164 2.521 -2.048 0.00 0.00 -0.004 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.981 3.534 -3.434 0.00 0.00 +0.126 C ATOM 8 C LIG 1 -3.144 5.050 -3.619 0.00 0.00 +0.017 C BRANCH 7 9 ATOM 9 C LIG 1 -4.297 2.744 -3.636 0.00 0.00 +0.368 C ATOM 10 O LIG 1 -4.381 1.627 -3.053 0.00 0.00 -0.245 OA ATOM 11 O LIG 1 -5.144 3.320 -4.379 0.00 0.00 -0.245 OA ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 2 12 ATOM 12 C LIG 1 -0.690 2.163 1.704 0.00 0.00 +0.026 C BRANCH 12 13 ATOM 13 C LIG 1 -1.109 0.773 2.223 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -0.496 0.529 3.604 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -0.689 -0.347 1.267 0.00 0.00 +0.000 C ENDBRANCH 12 13 ENDBRANCH 2 12 TORSDOF 4 ENDMDL MODEL 492 REMARK Name = DCSD000532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.883 -3.155 -7.946 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -2.904 -1.985 -7.189 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.399 -1.952 -5.872 0.00 0.00 -0.007 A ATOM 4 C LIG 1 -2.489 -0.649 -5.122 0.00 0.00 +0.032 C ATOM 5 C LIG 1 -1.161 -0.245 -4.496 0.00 0.00 +0.032 C ATOM 6 C LIG 1 -0.920 -0.918 -3.170 0.00 0.00 -0.007 A ATOM 7 C LIG 1 -1.006 -2.309 -2.994 0.00 0.00 +0.067 A ATOM 8 N LIG 1 -1.360 -3.232 -3.998 0.00 0.00 -0.213 N ATOM 9 H LIG 1 -1.199 -4.196 -3.717 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.736 -2.834 -1.710 0.00 0.00 +0.016 A ATOM 11 C LIG 1 -0.380 -2.016 -0.639 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -0.282 -0.646 -0.825 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -0.546 -0.103 -2.081 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -1.885 -3.128 -5.301 0.00 0.00 +0.067 A ATOM 15 C LIG 1 -1.871 -4.300 -6.090 0.00 0.00 +0.016 A ATOM 16 C LIG 1 -2.363 -4.315 -7.395 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 493 REMARK Name = DCSD000533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.838 -8.600 -0.516 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.647 -7.876 -0.531 0.00 0.00 +0.001 A ATOM 3 C LIG 1 1.627 -6.465 -0.422 0.00 0.00 +0.015 A ATOM 4 C LIG 1 0.296 -5.853 -0.454 0.00 0.00 +0.001 C ATOM 5 C LIG 1 -0.077 -4.572 -0.374 0.00 0.00 +0.001 C ATOM 6 C LIG 1 0.720 -3.352 -0.228 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.116 -3.290 -0.141 0.00 0.00 +0.070 A ATOM 8 N LIG 1 2.992 -4.388 -0.176 0.00 0.00 -0.212 N ATOM 9 H LIG 1 3.967 -4.109 -0.098 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 2.721 -2.015 -0.001 0.00 0.00 +0.017 A ATOM 11 C LIG 1 1.976 -0.839 0.050 0.00 0.00 +0.001 A ATOM 12 C LIG 1 0.597 -0.906 -0.038 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.021 -2.147 -0.175 0.00 0.00 +0.001 A ATOM 14 C LIG 1 2.842 -5.780 -0.295 0.00 0.00 +0.070 A ATOM 15 C LIG 1 4.038 -6.540 -0.282 0.00 0.00 +0.017 A ATOM 16 C LIG 1 4.040 -7.929 -0.390 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 494 REMARK Name = DCSD000534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.780 6.894 2.304 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.872 6.154 1.127 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.727 5.601 0.526 0.00 0.00 +0.014 A ATOM 4 C LIG 1 2.916 4.919 -0.759 0.00 0.00 +0.001 C ATOM 5 C LIG 1 2.223 3.854 -1.177 0.00 0.00 +0.001 C ATOM 6 C LIG 1 1.168 3.188 -0.411 0.00 0.00 +0.014 A ATOM 7 C LIG 1 0.221 3.878 0.367 0.00 0.00 +0.059 A ATOM 8 N LIG 1 0.251 5.301 0.543 0.00 0.00 -0.225 N ATOM 9 C LIG 1 -0.894 6.131 0.406 0.00 0.00 +0.318 C ATOM 10 CL LIG 1 -2.283 5.447 -0.444 0.00 0.00 -0.022 Cl ATOM 11 O LIG 1 -0.906 7.312 0.760 0.00 0.00 -0.256 OA ATOM 12 C LIG 1 -0.778 3.139 1.032 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -0.858 1.752 0.903 0.00 0.00 +0.001 A ATOM 14 C LIG 1 0.060 1.079 0.109 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.064 1.791 -0.546 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.465 5.819 1.113 0.00 0.00 +0.059 A ATOM 17 C LIG 1 1.393 6.575 2.299 0.00 0.00 +0.015 A ATOM 18 C LIG 1 2.540 7.104 2.891 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 495 REMARK Name = DCSD000535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.204 0.763 0.304 0.00 0.00 +0.000 C ATOM 2 C LIG 1 1.848 1.236 0.097 0.00 0.00 +0.003 C ATOM 3 C LIG 1 0.829 0.357 0.063 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -0.568 0.739 -0.139 0.00 0.00 +0.083 A ATOM 5 N LIG 1 -1.178 1.856 -0.320 0.00 0.00 -0.309 N ATOM 6 C LIG 1 -2.683 1.411 -0.456 0.00 0.00 +0.179 A ATOM 7 N LIG 1 -2.839 0.128 -0.349 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -1.560 -0.361 -0.150 0.00 0.00 +0.133 A ATOM 9 C LIG 1 -1.163 -1.641 0.022 0.00 0.00 +0.189 C ATOM 10 N LIG 1 0.175 -1.980 0.214 0.00 0.00 -0.226 NA ATOM 11 C LIG 1 1.071 -1.085 0.233 0.00 0.00 +0.084 C ATOM 12 C LIG 1 2.344 -1.499 0.424 0.00 0.00 +0.019 C ATOM 13 C LIG 1 3.442 -0.549 0.461 0.00 0.00 +0.002 C ENDROOT BRANCH 9 14 ATOM 14 N LIG 1 -2.124 -2.629 0.004 0.00 0.00 -0.105 N ATOM 15 H LIG 1 -1.828 -3.565 0.131 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -3.066 -2.357 -0.134 0.00 0.00 +0.000 HD ENDBRANCH 9 14 BRANCH 5 17 ATOM 17 C LIG 1 -0.798 3.254 -0.409 0.00 0.00 +0.107 C BRANCH 17 18 ATOM 18 C LIG 1 -0.530 3.647 -1.864 0.00 0.00 +0.023 C ATOM 19 C LIG 1 -0.022 5.085 -1.977 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -1.764 3.442 -2.743 0.00 0.00 +0.002 C ENDBRANCH 17 18 ENDBRANCH 5 17 TORSDOF 3 ENDMDL MODEL 496 REMARK Name = DCSD000536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.301 -2.433 0.149 0.00 0.00 +0.264 C ATOM 2 O LIG 1 -0.409 -3.256 -0.403 0.00 0.00 -0.267 OA ATOM 3 N LIG 1 -0.154 -0.940 0.022 0.00 0.00 -0.279 N ATOM 4 C LIG 1 -1.501 -0.490 -0.106 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -2.635 -1.457 -0.173 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -1.568 0.857 -0.185 0.00 0.00 +0.003 A ATOM 7 C LIG 1 -0.178 1.320 -0.083 0.00 0.00 +0.017 A ATOM 8 C LIG 1 0.364 2.594 -0.084 0.00 0.00 +0.038 A ATOM 9 C LIG 1 1.750 2.720 0.059 0.00 0.00 +0.139 A ATOM 10 C LIG 1 2.570 1.586 0.208 0.00 0.00 +0.038 A ATOM 11 C LIG 1 2.023 0.301 0.209 0.00 0.00 +0.021 A ATOM 12 C LIG 1 0.655 0.202 0.050 0.00 0.00 +0.066 A ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 1.619 -2.426 2.255 0.00 0.00 +0.006 A ATOM 14 C LIG 1 1.523 -2.759 0.904 0.00 0.00 +0.057 A ATOM 15 C LIG 1 2.585 -3.401 0.267 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.743 -3.710 0.981 0.00 0.00 +0.011 A ATOM 17 C LIG 1 3.839 -3.377 2.332 0.00 0.00 +0.058 A ATOM 18 CL LIG 1 5.267 -3.756 3.213 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 2.777 -2.735 2.969 0.00 0.00 +0.011 A ENDBRANCH 1 14 BRANCH 9 20 ATOM 20 O LIG 1 2.315 3.961 0.064 0.00 0.00 -0.471 OA ATOM 21 C LIG 1 1.437 5.073 -0.090 0.00 0.00 +0.253 C ENDBRANCH 9 20 BRANCH 6 22 ATOM 22 C LIG 1 -2.716 1.782 -0.333 0.00 0.00 +0.141 C BRANCH 22 23 ATOM 23 C LIG 1 -2.973 2.050 -1.811 0.00 0.00 +0.369 C ATOM 24 O LIG 1 -2.879 3.261 -2.161 0.00 0.00 -0.245 OA ATOM 25 O LIG 1 -3.250 1.029 -2.501 0.00 0.00 -0.245 OA ENDBRANCH 22 23 ENDBRANCH 6 22 TORSDOF 4 ENDMDL MODEL 497 REMARK Name = DCSD000537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C1* I A 1 -0.023 0.384 1.300 0.00 0.00 +0.241 C ATOM 2 O4* I A 1 -0.299 -1.008 1.053 0.00 0.00 -0.331 OA ATOM 3 C4* I A 1 -0.123 -1.270 -0.348 0.00 0.00 +0.183 C ATOM 4 C3* I A 1 -0.239 0.079 -1.034 0.00 0.00 +0.216 C ATOM 5 C2* I A 1 0.434 0.985 -0.025 0.00 0.00 +0.234 C ENDROOT BRANCH 1 9 ATOM 6 C2 I A 1 3.727 -1.879 2.717 0.00 0.00 +0.203 C ATOM 7 N3 I A 1 2.567 -1.367 2.146 0.00 0.00 -0.205 NA ATOM 8 C4 I A 1 2.157 -0.243 2.612 0.00 0.00 +0.171 A ATOM 9 N9 I A 1 0.989 0.679 2.324 0.00 0.00 -0.269 N ATOM 10 C8 I A 1 1.156 1.649 3.145 0.00 0.00 +0.182 A ATOM 11 N7 I A 1 2.277 1.553 3.981 0.00 0.00 -0.217 NA ATOM 12 C5 I A 1 2.879 0.444 3.680 0.00 0.00 +0.175 A ATOM 13 C6 I A 1 4.097 -0.165 4.229 0.00 0.00 +0.301 C ATOM 14 O6 I A 1 4.681 0.432 5.122 0.00 0.00 -0.263 OA ATOM 15 N1 I A 1 4.466 -1.372 3.671 0.00 0.00 -0.184 NA ENDBRANCH 1 9 BRANCH 4 16 ATOM 16 O3* I A 1 0.441 0.104 -2.274 0.00 0.00 -0.217 OA ATOM 17 H3* I A 1 1.350 -0.202 -2.109 0.00 0.00 +0.000 HD ENDBRANCH 4 16 BRANCH 5 18 ATOM 18 O2* I A 1 -0.017 2.321 -0.183 0.00 0.00 -0.215 OA ATOM 19 H2* I A 1 -0.978 2.314 -0.041 0.00 0.00 +0.000 HD ENDBRANCH 5 18 BRANCH 3 20 ATOM 20 C5* I A 1 -1.163 -2.274 -0.812 0.00 0.00 +0.214 C BRANCH 20 21 ATOM 21 O5* I A 1 -0.960 -3.496 -0.120 0.00 0.00 -0.218 OA ATOM 22 H5* I A 1 -1.637 -4.117 -0.437 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 5 ENDMDL MODEL 498 REMARK Name = DCSD000538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C1* I A 1 -0.023 0.384 1.300 0.00 0.00 +0.278 C ATOM 2 O4* I A 1 -0.299 -1.008 1.053 0.00 0.00 -0.331 OA ATOM 3 C4* I A 1 -0.123 -1.270 -0.348 0.00 0.00 -0.039 C ATOM 4 C3* I A 1 -0.239 0.079 -1.034 0.00 0.00 +0.384 C ATOM 5 C2* I A 1 0.434 0.985 -0.025 0.00 0.00 +0.323 C ENDROOT BRANCH 1 9 ATOM 6 C2 I A 1 3.727 -1.879 2.717 0.00 0.00 +0.308 C ATOM 7 N3 I A 1 2.567 -1.367 2.146 0.00 0.00 -0.205 NA ATOM 8 C4 I A 1 2.157 -0.243 2.612 0.00 0.00 +0.171 A ATOM 9 N9 I A 1 0.989 0.679 2.324 0.00 0.00 -0.269 N ATOM 10 C8 I A 1 1.156 1.649 3.145 0.00 0.00 +0.271 A ATOM 11 N7 I A 1 2.277 1.553 3.981 0.00 0.00 -0.217 NA ATOM 12 C5 I A 1 2.879 0.444 3.680 0.00 0.00 +0.175 A ATOM 13 C6 I A 1 4.097 -0.165 4.229 0.00 0.00 +0.301 C ATOM 14 O6 I A 1 4.681 0.432 5.122 0.00 0.00 -0.263 OA ATOM 15 N1 I A 1 4.466 -1.372 3.671 0.00 0.00 -0.184 NA ENDBRANCH 1 9 BRANCH 4 16 ATOM 16 O3* I A 1 0.441 0.104 -2.274 0.00 0.00 -0.217 OA ATOM 17 H3* I A 1 1.350 -0.202 -2.109 0.00 0.00 +0.037 HD ENDBRANCH 4 16 BRANCH 5 18 ATOM 18 O2* I A 1 -0.017 2.321 -0.183 0.00 0.00 -0.215 OA ATOM 19 H2* I A 1 -0.978 2.314 -0.041 0.00 0.00 -0.268 HD ENDBRANCH 5 18 BRANCH 3 20 ATOM 20 C5* I A 1 -1.163 -2.274 -0.812 0.00 0.00 +0.394 C BRANCH 20 21 ATOM 21 O5* I A 1 -0.960 -3.496 -0.120 0.00 0.00 -0.218 OA ATOM 22 H5* I A 1 -1.637 -4.117 -0.437 0.00 0.00 +0.168 HD ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 5 ENDMDL MODEL 499 REMARK Name = DCSD000540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.196 -2.646 -0.595 0.00 0.00 +0.217 C ATOM 2 C LIG 1 2.741 -2.125 -1.930 0.00 0.00 +0.217 C ATOM 3 C LIG 1 2.784 -0.595 -2.014 0.00 0.00 +0.217 C ATOM 4 C LIG 1 1.450 0.040 -1.609 0.00 0.00 +0.217 C ATOM 5 C LIG 1 0.972 -0.446 -0.239 0.00 0.00 +0.217 C ATOM 6 C LIG 1 0.875 -1.973 -0.215 0.00 0.00 +0.217 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.946 -4.050 -0.715 0.00 0.00 -0.217 OA ATOM 8 H LIG 1 1.278 -4.148 -1.408 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 O LIG 1 4.078 -2.604 -2.104 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 4.589 -2.259 -1.358 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 3 11 ATOM 11 O LIG 1 3.071 -0.248 -3.373 0.00 0.00 -0.217 OA ATOM 12 H LIG 1 2.352 -0.620 -3.905 0.00 0.00 +0.000 HD ENDBRANCH 3 11 BRANCH 4 13 ATOM 13 O LIG 1 1.579 1.460 -1.563 0.00 0.00 -0.217 OA ATOM 14 H LIG 1 0.701 1.808 -1.350 0.00 0.00 +0.000 HD ENDBRANCH 4 13 BRANCH 5 15 ATOM 15 O LIG 1 1.860 0.008 0.786 0.00 0.00 -0.217 OA ATOM 16 H LIG 1 2.720 -0.393 0.596 0.00 0.00 +0.000 HD ENDBRANCH 5 15 BRANCH 6 17 ATOM 17 O LIG 1 0.497 -2.407 1.091 0.00 0.00 -0.217 OA ATOM 18 H LIG 1 -0.340 -1.962 1.296 0.00 0.00 +0.000 HD ENDBRANCH 6 17 TORSDOF 6 ENDMDL MODEL 500 REMARK Name = DCSD000542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.680 1.482 -3.622 0.00 0.00 +0.231 C ATOM 2 O LIG 1 1.117 0.565 -4.175 0.00 0.00 -0.275 OA ATOM 3 N LIG 1 1.752 1.873 -2.318 0.00 0.00 -0.252 N ATOM 4 C LIG 1 2.444 3.143 -2.593 0.00 0.00 +0.215 C ATOM 5 S LIG 1 1.216 4.263 -1.940 0.00 0.00 +0.005 S ATOM 6 O LIG 1 0.149 4.453 -2.905 0.00 0.00 -0.172 OA ATOM 7 O LIG 1 1.870 5.405 -1.332 0.00 0.00 -0.172 OA ATOM 8 C LIG 1 0.622 3.119 -0.616 0.00 0.00 +0.139 C ATOM 9 C LIG 1 1.556 3.228 0.600 0.00 0.00 +0.026 C ATOM 10 C LIG 1 -0.806 3.483 -0.209 0.00 0.00 +0.026 C ATOM 11 C LIG 1 0.697 1.752 -1.324 0.00 0.00 +0.196 C ATOM 12 C LIG 1 2.448 2.740 -4.072 0.00 0.00 +0.130 C ENDROOT BRANCH 11 13 ATOM 13 C LIG 1 0.906 0.565 -0.409 0.00 0.00 +0.338 C ATOM 14 O LIG 1 0.134 0.244 0.484 0.00 0.00 -0.248 OA BRANCH 13 15 ATOM 15 O LIG 1 2.067 -0.067 -0.740 0.00 0.00 -0.436 OA BRANCH 15 16 ATOM 16 C LIG 1 2.397 -1.220 0.050 0.00 0.00 +0.269 C ATOM 17 I LIG 1 4.232 -1.985 -0.676 0.00 0.00 -0.021 I ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 11 13 TORSDOF 3 ENDMDL MODEL 501 REMARK Name = DCSD000543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.737 3.195 -0.465 0.00 0.00 +0.067 A ATOM 2 C LIG 1 4.119 3.223 -0.274 0.00 0.00 +0.049 A ATOM 3 I LIG 1 5.256 1.429 -0.443 0.00 0.00 -0.041 I ATOM 4 C LIG 1 4.757 4.426 0.028 0.00 0.00 +0.065 A ATOM 5 C LIG 1 4.013 5.601 0.139 0.00 0.00 +0.049 A ATOM 6 I LIG 1 4.990 7.437 0.598 0.00 0.00 -0.041 I ATOM 7 C LIG 1 2.632 5.572 -0.052 0.00 0.00 +0.067 A ATOM 8 C LIG 1 1.994 4.369 -0.353 0.00 0.00 +0.040 A ATOM 9 I LIG 1 -0.115 4.327 -0.647 0.00 0.00 -0.042 I ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.058 1.913 -0.787 0.00 0.00 +0.266 C ATOM 11 O LIG 1 1.924 1.583 -1.962 0.00 0.00 -0.268 OA ATOM 12 N LIG 1 1.639 1.161 0.300 0.00 0.00 -0.199 N ATOM 13 H LIG 1 1.841 1.469 1.245 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 0.986 -0.119 0.150 0.00 0.00 +0.151 C BRANCH 14 15 ATOM 15 C LIG 1 2.002 -1.261 0.131 0.00 0.00 +0.206 C BRANCH 15 16 ATOM 16 O LIG 1 2.759 -1.251 1.342 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 3.205 -0.392 1.378 0.00 0.00 +0.000 HD ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 1.359 -2.636 -0.028 0.00 0.00 +0.217 C BRANCH 18 19 ATOM 19 O LIG 1 2.386 -3.623 -0.061 0.00 0.00 -0.217 OA ATOM 20 H LIG 1 1.943 -4.480 -0.162 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 1 10 BRANCH 7 21 ATOM 21 C LIG 1 1.852 6.806 0.065 0.00 0.00 +0.266 C ATOM 22 O LIG 1 1.380 7.142 1.160 0.00 0.00 -0.268 OA ATOM 23 N LIG 1 1.702 7.564 -1.097 0.00 0.00 -0.199 N ATOM 24 H LIG 1 2.165 7.269 -1.951 0.00 0.00 +0.000 HD BRANCH 23 25 ATOM 25 C LIG 1 0.981 8.816 -1.138 0.00 0.00 +0.151 C BRANCH 25 26 ATOM 26 C LIG 1 1.906 9.998 -0.851 0.00 0.00 +0.206 C BRANCH 26 27 ATOM 27 O LIG 1 2.963 10.025 -1.812 0.00 0.00 -0.218 OA ATOM 28 H LIG 1 3.437 9.185 -1.720 0.00 0.00 +0.000 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 1.190 11.345 -0.881 0.00 0.00 +0.217 C BRANCH 29 30 ATOM 30 O LIG 1 2.128 12.372 -0.576 0.00 0.00 -0.217 OA ATOM 31 H LIG 1 1.641 13.210 -0.604 0.00 0.00 +0.000 HD ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 7 21 BRANCH 4 32 ATOM 32 N LIG 1 6.146 4.454 0.219 0.00 0.00 -0.255 N ATOM 33 C LIG 1 7.076 4.681 -0.848 0.00 0.00 +0.230 C ATOM 34 O LIG 1 8.296 4.786 -0.694 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 6.533 4.760 -2.256 0.00 0.00 +0.095 C BRANCH 32 36 ATOM 36 C LIG 1 6.668 4.336 1.612 0.00 0.00 +0.134 C BRANCH 36 37 ATOM 37 C LIG 1 7.005 2.885 1.957 0.00 0.00 +0.205 C BRANCH 37 38 ATOM 38 O LIG 1 7.980 2.388 1.039 0.00 0.00 -0.218 OA ATOM 39 H LIG 1 7.583 2.450 0.158 0.00 0.00 +0.000 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 7.541 2.712 3.375 0.00 0.00 +0.216 C BRANCH 40 41 ATOM 41 O LIG 1 7.798 1.329 3.604 0.00 0.00 -0.217 OA ATOM 42 H LIG 1 8.136 1.257 4.510 0.00 0.00 +0.000 HD ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 4 32 TORSDOF 18 ENDMDL MODEL 502 REMARK Name = DCSD000544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.011 -0.435 0.486 0.00 0.00 -0.191 N ATOM 2 C LIG 1 2.501 -1.738 0.495 0.00 0.00 +0.324 C ATOM 3 O LIG 1 3.103 -2.789 0.307 0.00 0.00 -0.251 OA ATOM 4 N LIG 1 1.088 -1.634 0.707 0.00 0.00 -0.187 N ATOM 5 C LIG 1 0.691 -0.251 0.808 0.00 0.00 +0.190 C ATOM 6 C LIG 1 0.098 -2.643 0.816 0.00 0.00 +0.331 C ATOM 7 O LIG 1 -1.096 -2.393 1.001 0.00 0.00 -0.250 OA ATOM 8 N LIG 1 0.595 -3.935 0.695 0.00 0.00 -0.190 N ATOM 9 H LIG 1 1.591 -4.064 0.543 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 1.993 0.487 0.663 0.00 0.00 +0.257 C ATOM 11 O LIG 1 2.046 1.708 0.740 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 19 ATOM 12 C LIG 1 4.748 1.102 -0.296 0.00 0.00 +0.027 A ATOM 13 C LIG 1 6.094 1.427 -0.466 0.00 0.00 +0.060 A ATOM 14 CL LIG 1 6.533 2.913 -1.216 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 7.084 0.548 -0.028 0.00 0.00 +0.023 A ATOM 16 C LIG 1 6.729 -0.655 0.581 0.00 0.00 +0.060 A ATOM 17 CL LIG 1 7.951 -1.740 1.121 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 5.383 -0.981 0.750 0.00 0.00 +0.027 A ATOM 19 C LIG 1 4.393 -0.102 0.311 0.00 0.00 +0.064 A ENDBRANCH 1 19 BRANCH 8 20 ATOM 20 C LIG 1 -0.252 -5.101 0.776 0.00 0.00 +0.097 C ATOM 21 C LIG 1 0.330 -6.196 -0.105 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -0.355 -5.543 2.229 0.00 0.00 +0.024 C ENDBRANCH 8 20 TORSDOF 2 ENDMDL MODEL 503 REMARK Name = DCSD000545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.740 -3.260 4.939 0.00 0.00 -0.001 A ATOM 2 C LIG 1 -2.118 -3.470 3.613 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -2.243 -2.386 2.744 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -1.991 -1.093 3.201 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.613 -0.883 4.527 0.00 0.00 -0.000 A ATOM 6 C LIG 1 -1.488 -1.967 5.396 0.00 0.00 -0.000 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -2.645 -5.860 7.450 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.731 -4.781 6.570 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -1.611 -4.384 5.840 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.404 -5.067 5.990 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -0.317 -6.147 6.869 0.00 0.00 -0.007 A ATOM 12 C LIG 1 -1.438 -6.543 7.599 0.00 0.00 -0.001 A BRANCH 10 13 ATOM 13 C LIG 1 0.781 -4.687 5.251 0.00 0.00 +0.044 A ATOM 14 N LIG 1 2.046 -4.859 5.716 0.00 0.00 -0.289 N ATOM 15 H LIG 1 2.377 -5.251 6.590 0.00 0.00 +0.000 HD ATOM 16 N LIG 1 2.927 -4.412 4.810 0.00 0.00 -0.218 NA ATOM 17 N LIG 1 2.187 -3.971 3.800 0.00 0.00 -0.218 NA ATOM 18 N LIG 1 0.845 -4.136 4.061 0.00 0.00 -0.289 NA ENDBRANCH 10 13 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 -2.125 0.074 2.265 0.00 0.00 +0.237 C BRANCH 19 20 ATOM 20 N LIG 1 -1.009 0.160 1.340 0.00 0.00 -0.137 N ATOM 21 C LIG 1 0.164 0.791 1.538 0.00 0.00 +0.301 C ATOM 22 N LIG 1 1.027 0.738 0.572 0.00 0.00 -0.067 NA ATOM 23 C LIG 1 0.367 -0.056 -0.490 0.00 0.00 +0.264 C ATOM 24 C LIG 1 0.252 0.765 -1.779 0.00 0.00 +0.061 C ATOM 25 C LIG 1 1.257 0.133 -2.736 0.00 0.00 +0.005 C ATOM 26 C LIG 1 1.247 -1.334 -2.345 0.00 0.00 +0.005 C ATOM 27 C LIG 1 1.207 -1.294 -0.823 0.00 0.00 +0.061 C ATOM 28 C LIG 1 -0.984 -0.412 0.097 0.00 0.00 +0.358 C ATOM 29 O LIG 1 -1.844 -1.080 -0.457 0.00 0.00 -0.242 OA BRANCH 21 30 ATOM 30 C LIG 1 0.441 1.514 2.817 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 1.799 2.204 2.770 0.00 0.00 +0.013 C BRANCH 31 32 ATOM 32 C LIG 1 2.095 3.008 4.039 0.00 0.00 +0.001 C ATOM 33 C LIG 1 3.425 3.738 3.936 0.00 0.00 +0.000 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 7 ENDMDL MODEL 504 REMARK Name = DCSD000547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.027 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.083 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.099 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.334 0.886 1.052 0.00 0.00 +0.388 C ATOM 8 O LIG 1 2.063 1.383 -0.105 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 3.401 1.193 1.704 0.00 0.00 -0.241 OA ENDBRANCH 2 7 TORSDOF 1 ENDMDL MODEL 505 REMARK Name = DCSD000548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.025 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.060 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.099 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.322 0.875 1.060 0.00 0.00 +0.284 C ATOM 8 O LIG 1 3.376 1.194 1.638 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 2.008 1.399 -0.191 0.00 0.00 -0.084 N ATOM 10 H LIG 1 2.620 2.062 -0.656 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 1.149 1.113 -0.647 0.00 0.00 +0.000 HD ENDBRANCH 2 7 TORSDOF 1 ENDMDL MODEL 506 REMARK Name = DCSD000549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.398 2.420 3.037 0.00 0.00 +0.002 A ATOM 2 C LIG 1 4.186 1.800 1.805 0.00 0.00 +0.013 A ATOM 3 C LIG 1 5.128 1.937 0.785 0.00 0.00 +0.044 A ATOM 4 C LIG 1 6.281 2.692 0.997 0.00 0.00 +0.234 A ATOM 5 C LIG 1 6.493 3.311 2.229 0.00 0.00 +0.234 A ATOM 6 C LIG 1 5.551 3.175 3.248 0.00 0.00 +0.045 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 7.193 2.818 -0.007 0.00 0.00 -0.283 OA ATOM 8 H LIG 1 6.897 2.331 -0.792 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 7.615 4.051 2.448 0.00 0.00 -0.283 OA ATOM 10 H LIG 1 7.608 4.411 3.349 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 2 11 ATOM 11 C LIG 1 2.938 0.980 1.576 0.00 0.00 +0.192 C BRANCH 11 12 ATOM 12 O LIG 1 2.167 1.607 0.551 0.00 0.00 -0.217 OA ATOM 13 H LIG 1 2.728 1.628 -0.239 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 3.270 -0.458 1.168 0.00 0.00 +0.126 C BRANCH 14 15 ATOM 15 N LIG 1 2.046 -1.204 0.963 0.00 0.00 -0.216 NA ATOM 16 H LIG 1 1.498 -1.223 1.813 0.00 0.00 +0.000 HD BRANCH 15 17 ATOM 17 C LIG 1 2.363 -2.605 0.596 0.00 0.00 +0.073 C ATOM 18 C LIG 1 1.159 -3.481 0.908 0.00 0.00 +0.019 C ATOM 19 C LIG 1 2.733 -2.662 -0.879 0.00 0.00 +0.019 C ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 11 TORSDOF 7 ENDMDL MODEL 507 REMARK Name = DCSD000550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.608 -0.197 -0.877 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -1.299 -1.339 -0.994 0.00 0.00 +0.069 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -1.203 -2.349 0.162 0.00 0.00 +0.384 C ATOM 4 O LIG 1 -0.756 -3.492 -0.142 0.00 0.00 -0.241 OA ATOM 5 O LIG 1 -1.599 -1.917 1.283 0.00 0.00 -0.241 OA ENDBRANCH 2 3 BRANCH 2 6 ATOM 6 C LIG 1 -2.181 -1.648 -2.168 0.00 0.00 +0.147 C BRANCH 6 7 ATOM 7 C LIG 1 -3.599 -1.900 -1.665 0.00 0.00 +0.369 C ATOM 8 O LIG 1 -4.062 -3.050 -1.913 0.00 0.00 -0.245 OA ATOM 9 O LIG 1 -4.141 -0.923 -1.076 0.00 0.00 -0.245 OA ENDBRANCH 6 7 ENDBRANCH 2 6 TORSDOF 3 ENDMDL MODEL 508 REMARK Name = DCSD000551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.093 -4.927 -0.946 0.00 0.00 +0.139 A ATOM 2 C LIG 1 -4.033 -4.785 0.440 0.00 0.00 +0.038 A ATOM 3 C LIG 1 -3.108 -3.911 1.012 0.00 0.00 +0.018 A ATOM 4 C LIG 1 -2.244 -3.179 0.198 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -2.305 -3.321 -1.188 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.229 -4.195 -1.760 0.00 0.00 +0.038 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.321 -2.306 0.769 0.00 0.00 -0.304 N ATOM 8 C LIG 1 -1.604 -1.634 2.037 0.00 0.00 +0.112 C ATOM 9 C LIG 1 -0.853 -0.304 2.131 0.00 0.00 +0.112 C ATOM 10 N LIG 1 0.585 -0.501 1.947 0.00 0.00 -0.304 N ATOM 11 C LIG 1 1.025 -1.644 1.147 0.00 0.00 +0.112 C ATOM 12 C LIG 1 -0.040 -2.033 0.118 0.00 0.00 +0.112 C BRANCH 10 13 ATOM 13 C LIG 1 1.508 0.373 2.517 0.00 0.00 +0.048 A ATOM 14 C LIG 1 1.169 1.712 2.715 0.00 0.00 +0.016 A ATOM 15 C LIG 1 2.093 2.587 3.286 0.00 0.00 +0.019 A ATOM 16 C LIG 1 3.355 2.124 3.658 0.00 0.00 +0.070 A ATOM 17 C LIG 1 3.693 0.785 3.460 0.00 0.00 +0.019 A ATOM 18 C LIG 1 2.770 -0.090 2.889 0.00 0.00 +0.016 A BRANCH 16 19 ATOM 19 N LIG 1 4.277 2.998 4.227 0.00 0.00 -0.240 N ATOM 20 C LIG 1 5.678 2.827 4.726 0.00 0.00 +0.352 A ATOM 21 O LIG 1 6.333 1.806 4.729 0.00 0.00 -0.244 OA ATOM 22 N LIG 1 6.117 4.178 5.227 0.00 0.00 -0.202 N ATOM 23 N LIG 1 5.096 5.048 5.047 0.00 0.00 -0.144 NA ATOM 24 C LIG 1 4.083 4.250 4.460 0.00 0.00 +0.207 A BRANCH 22 25 ATOM 25 C LIG 1 7.407 4.482 5.800 0.00 0.00 +0.110 C ATOM 26 C LIG 1 8.076 5.519 4.912 0.00 0.00 +0.026 C BRANCH 25 27 ATOM 27 C LIG 1 7.208 5.000 7.225 0.00 0.00 +0.025 C ATOM 28 C LIG 1 6.485 3.995 8.111 0.00 0.00 +0.002 C ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 16 19 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 29 ATOM 29 O LIG 1 -5.002 -5.786 -1.508 0.00 0.00 -0.473 OA BRANCH 29 30 ATOM 30 C LIG 1 -6.217 -5.987 -0.801 0.00 0.00 +0.237 C BRANCH 30 33 ATOM 31 C LIG 1 -8.945 -5.235 -3.016 0.00 0.00 +0.232 C ATOM 32 O LIG 1 -7.560 -5.141 -2.627 0.00 0.00 -0.325 OA ATOM 33 C LIG 1 -7.322 -6.277 -1.794 0.00 0.00 +0.191 C ATOM 34 C LIG 1 -8.667 -6.521 -1.159 0.00 0.00 +0.178 C ATOM 35 O LIG 1 -9.574 -6.268 -2.231 0.00 0.00 -0.327 OA BRANCH 31 37 ATOM 36 C LIG 1 -8.904 -2.831 -2.312 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -9.646 -3.900 -2.813 0.00 0.00 +0.041 A ATOM 38 C LIG 1 -10.997 -3.730 -3.117 0.00 0.00 +0.059 A ATOM 39 CL LIG 1 -11.947 -5.029 -3.741 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -11.605 -2.490 -2.920 0.00 0.00 +0.023 A ATOM 41 C LIG 1 -10.863 -1.421 -2.418 0.00 0.00 +0.059 A ATOM 42 CL LIG 1 -11.614 0.108 -2.173 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -9.512 -1.591 -2.114 0.00 0.00 +0.011 A ENDBRANCH 31 37 BRANCH 31 44 ATOM 44 C LIG 1 -9.010 -5.653 -4.485 0.00 0.00 +0.190 C BRANCH 44 45 ATOM 45 N LIG 1 -8.381 -4.618 -5.303 0.00 0.00 -0.225 N ATOM 46 N LIG 1 -9.083 -3.607 -5.811 0.00 0.00 -0.145 NA ATOM 47 C LIG 1 -8.067 -2.946 -6.470 0.00 0.00 +0.221 C ATOM 48 N LIG 1 -6.844 -3.387 -6.454 0.00 0.00 -0.201 NA ATOM 49 C LIG 1 -6.969 -4.586 -5.640 0.00 0.00 +0.197 C ENDBRANCH 44 45 ENDBRANCH 31 44 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 11 ENDMDL MODEL 509 REMARK Name = DCSD000552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.245 3.103 -0.225 0.00 0.00 +0.234 C ATOM 2 C LIG 1 4.978 1.589 -0.282 0.00 0.00 +0.165 C ATOM 3 O LIG 1 3.572 1.317 -0.320 0.00 0.00 -0.328 OA ATOM 4 C LIG 1 2.947 1.855 -1.487 0.00 0.00 +0.254 C ATOM 5 C LIG 1 3.038 3.387 -1.497 0.00 0.00 +0.152 C ATOM 6 C LIG 1 5.576 0.826 0.894 0.00 0.00 +0.037 C ATOM 7 C LIG 1 4.502 3.829 -1.354 0.00 0.00 +0.078 C ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 2.224 3.956 -0.417 0.00 0.00 -0.127 NA ATOM 9 H LIG 1 2.449 4.871 -0.101 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.370 3.499 -0.192 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 1 11 ATOM 11 N LIG 1 4.843 3.656 1.054 0.00 0.00 -0.024 N ATOM 12 H LIG 1 4.065 3.198 1.515 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 5.449 4.735 1.649 0.00 0.00 +0.493 C ATOM 14 N LIG 1 6.447 5.416 1.180 0.00 0.00 +0.205 NA ATOM 15 H LIG 1 6.753 5.047 0.274 0.00 0.00 +0.000 HD BRANCH 13 16 ATOM 16 C LIG 1 4.915 5.195 2.988 0.00 0.00 +0.477 C ATOM 17 O LIG 1 3.940 4.538 3.457 0.00 0.00 -0.232 OA ATOM 18 O LIG 1 5.506 6.193 3.495 0.00 0.00 -0.232 OA ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 O LIG 1 1.579 1.460 -1.563 0.00 0.00 -0.327 OA BRANCH 19 20 ATOM 20 C LIG 1 1.434 0.220 -2.254 0.00 0.00 +0.183 C ATOM 21 C LIG 1 0.226 -0.546 -1.707 0.00 0.00 +0.214 C ATOM 22 C LIG 1 -0.065 -1.814 -2.517 0.00 0.00 +0.217 C ATOM 23 C LIG 1 -0.132 -1.567 -4.029 0.00 0.00 +0.217 C ATOM 24 C LIG 1 1.081 -0.781 -4.534 0.00 0.00 +0.217 C ATOM 25 C LIG 1 1.302 0.514 -3.749 0.00 0.00 +0.214 C BRANCH 21 26 ATOM 26 O LIG 1 0.503 -0.952 -0.362 0.00 0.00 -0.218 OA ATOM 27 H LIG 1 1.273 -1.536 -0.408 0.00 0.00 +0.000 HD ENDBRANCH 21 26 BRANCH 22 28 ATOM 28 O LIG 1 -1.326 -2.328 -2.075 0.00 0.00 -0.217 OA ATOM 29 H LIG 1 -1.985 -1.653 -2.293 0.00 0.00 +0.000 HD ENDBRANCH 22 28 BRANCH 23 30 ATOM 30 O LIG 1 -0.138 -2.830 -4.703 0.00 0.00 -0.217 OA ATOM 31 H LIG 1 0.696 -3.264 -4.472 0.00 0.00 +0.000 HD ENDBRANCH 23 30 BRANCH 24 32 ATOM 32 O LIG 1 0.889 -0.476 -5.915 0.00 0.00 -0.217 OA ATOM 33 H LIG 1 1.673 0.019 -6.198 0.00 0.00 +0.000 HD ENDBRANCH 24 32 BRANCH 25 34 ATOM 34 O LIG 1 0.221 1.422 -3.983 0.00 0.00 -0.218 OA ATOM 35 H LIG 1 -0.580 0.971 -3.682 0.00 0.00 +0.000 HD ENDBRANCH 25 34 ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 11 ENDMDL MODEL 510 REMARK Name = DCSD000553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.074 -6.358 -4.311 0.00 0.00 +0.230 C ATOM 2 O LIG 1 -5.015 -5.431 -3.998 0.00 0.00 -0.326 OA ATOM 3 C LIG 1 -3.803 -6.164 -4.187 0.00 0.00 +0.191 C ATOM 4 C LIG 1 -4.206 -7.580 -3.864 0.00 0.00 +0.178 C ATOM 5 O LIG 1 -5.507 -7.678 -4.441 0.00 0.00 -0.327 OA ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 -7.860 -7.504 -2.977 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -7.140 -6.335 -3.225 0.00 0.00 +0.041 A ATOM 8 C LIG 1 -7.404 -5.183 -2.483 0.00 0.00 +0.059 A ATOM 9 CL LIG 1 -6.532 -3.719 -2.760 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 -8.387 -5.201 -1.494 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -9.106 -6.370 -1.246 0.00 0.00 +0.059 A ATOM 12 CL LIG 1 -10.321 -6.391 -0.027 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -8.843 -7.521 -1.988 0.00 0.00 +0.011 A ENDBRANCH 1 7 BRANCH 3 14 ATOM 14 C LIG 1 -2.708 -5.617 -3.296 0.00 0.00 +0.237 C BRANCH 14 15 ATOM 15 O LIG 1 -2.403 -4.283 -3.700 0.00 0.00 -0.473 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.976 -3.426 -2.733 0.00 0.00 +0.139 A ATOM 17 C LIG 1 -2.245 -2.062 -2.841 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -1.807 -1.183 -1.850 0.00 0.00 +0.018 A ATOM 19 C LIG 1 -1.099 -1.669 -0.751 0.00 0.00 +0.048 A ATOM 20 C LIG 1 -0.829 -3.033 -0.642 0.00 0.00 +0.018 A ATOM 21 C LIG 1 -1.268 -3.912 -1.633 0.00 0.00 +0.038 A BRANCH 19 22 ATOM 22 N LIG 1 -0.661 -0.792 0.238 0.00 0.00 -0.304 N ATOM 23 C LIG 1 -0.289 0.586 -0.095 0.00 0.00 +0.112 C ATOM 24 C LIG 1 0.704 1.138 0.926 0.00 0.00 +0.115 C ATOM 25 N LIG 1 0.181 1.071 2.288 0.00 0.00 -0.276 N ATOM 26 C LIG 1 -0.709 -0.053 2.589 0.00 0.00 +0.115 C ATOM 27 C LIG 1 0.535 2.056 3.210 0.00 0.00 +0.226 C ATOM 28 O LIG 1 1.284 3.003 2.958 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 -0.051 1.916 4.594 0.00 0.00 +0.095 C ATOM 30 C LIG 1 -0.522 -1.229 1.630 0.00 0.00 +0.112 C ENDBRANCH 19 22 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 3 14 BRANCH 1 31 ATOM 31 C LIG 1 -6.679 -5.970 -5.659 0.00 0.00 +0.168 C BRANCH 31 32 ATOM 32 N LIG 1 -5.625 -5.970 -6.672 0.00 0.00 -0.302 N ATOM 33 C LIG 1 -5.255 -7.153 -7.467 0.00 0.00 +0.098 C ATOM 34 C LIG 1 -4.165 -6.519 -8.279 0.00 0.00 +0.119 C ATOM 35 N LIG 1 -3.970 -5.270 -8.003 0.00 0.00 -0.222 NA ATOM 36 C LIG 1 -4.883 -4.982 -7.018 0.00 0.00 +0.179 C ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 7 ENDMDL MODEL 511 REMARK Name = DCSD000554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.038 1.037 1.958 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.870 0.313 1.720 0.00 0.00 -0.241 A ATOM 3 C LIG 1 -0.338 0.215 0.422 0.00 0.00 -0.004 A ATOM 4 C LIG 1 0.927 -0.533 0.183 0.00 0.00 -0.007 C ATOM 5 C LIG 1 0.927 -1.824 0.544 0.00 0.00 -0.041 C ATOM 6 C LIG 1 -0.279 -2.511 1.124 0.00 0.00 +0.816 C ATOM 7 C LIG 1 -0.583 -3.800 0.352 0.00 0.00 +0.076 C ATOM 8 N LIG 1 0.597 -4.680 0.289 0.00 0.00 -0.271 NA ATOM 9 C LIG 1 0.270 -5.924 -0.407 0.00 0.00 +0.090 C ATOM 10 C LIG 1 1.726 -4.003 -0.370 0.00 0.00 +0.076 C ATOM 11 C LIG 1 2.122 -2.722 0.372 0.00 0.00 -0.442 C ATOM 12 C LIG 1 2.084 0.081 -0.432 0.00 0.00 +0.009 A ATOM 13 C LIG 1 2.020 1.012 -1.458 0.00 0.00 +0.064 A ATOM 14 S LIG 1 3.584 1.582 -1.889 0.00 0.00 -0.084 S ATOM 15 C LIG 1 4.347 0.576 -0.744 0.00 0.00 +0.128 A ATOM 16 C LIG 1 0.873 1.537 -2.192 0.00 0.00 +0.183 C ATOM 17 O LIG 1 0.933 2.513 -2.942 0.00 0.00 -0.290 OA ATOM 18 C LIG 1 -0.447 0.805 -2.043 0.00 0.00 +0.189 C ATOM 19 C LIG 1 3.438 -0.171 -0.031 0.00 0.00 -0.233 A ATOM 20 C LIG 1 -0.990 0.873 -0.640 0.00 0.00 -0.015 A ATOM 21 C LIG 1 -2.163 1.601 -0.385 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -2.684 1.680 0.906 0.00 0.00 -0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 512 REMARK Name = DCSD000555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.482 0.420 0.068 0.00 0.00 +0.268 C ATOM 2 O LIG 1 0.645 1.025 1.053 0.00 0.00 -0.329 OA ATOM 3 C LIG 1 -0.689 1.318 0.607 0.00 0.00 +0.146 C ATOM 4 C LIG 1 -1.508 1.569 1.869 0.00 0.00 +0.035 C ATOM 5 C LIG 1 -1.298 0.178 -0.233 0.00 0.00 +0.162 C ATOM 6 C LIG 1 -0.543 -1.128 0.019 0.00 0.00 +0.123 C ATOM 7 C LIG 1 0.947 -0.968 -0.325 0.00 0.00 +0.225 C ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -1.122 -2.224 -0.762 0.00 0.00 -0.267 NA ATOM 9 C LIG 1 -0.356 -3.452 -0.559 0.00 0.00 +0.090 C ATOM 10 C LIG 1 -2.522 -2.424 -0.395 0.00 0.00 +0.090 C ENDBRANCH 6 8 BRANCH 7 11 ATOM 11 O LIG 1 1.659 -1.967 0.411 0.00 0.00 -0.216 OA ATOM 12 H LIG 1 2.594 -1.855 0.187 0.00 0.00 +0.000 HD ENDBRANCH 7 11 BRANCH 5 13 ATOM 13 O LIG 1 -1.189 0.546 -1.612 0.00 0.00 -0.329 OA BRANCH 13 14 ATOM 14 C LIG 1 -2.324 1.281 -2.046 0.00 0.00 +0.238 C ATOM 15 O LIG 1 -3.328 0.394 -2.537 0.00 0.00 -0.329 OA ATOM 16 C LIG 1 -4.509 1.082 -2.967 0.00 0.00 +0.160 C ATOM 17 C LIG 1 -5.539 0.024 -3.350 0.00 0.00 +0.036 C ATOM 18 C LIG 1 -4.178 2.032 -4.132 0.00 0.00 +0.223 C ATOM 19 C LIG 1 -3.050 3.010 -3.748 0.00 0.00 +0.170 C ATOM 20 C LIG 1 -2.580 3.871 -4.923 0.00 0.00 +0.037 C ATOM 21 C LIG 1 -1.864 2.247 -3.142 0.00 0.00 +0.095 C BRANCH 19 22 ATOM 22 O LIG 1 -3.548 3.899 -2.740 0.00 0.00 -0.222 OA ATOM 23 H LIG 1 -4.293 4.369 -3.142 0.00 0.00 +0.000 HD ENDBRANCH 19 22 BRANCH 18 24 ATOM 24 O LIG 1 -3.790 1.248 -5.260 0.00 0.00 -0.447 OA BRANCH 24 25 ATOM 25 C LIG 1 -4.595 1.354 -6.361 0.00 0.00 +0.317 C ATOM 26 O LIG 1 -5.597 2.051 -6.447 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 C LIG 1 -4.074 0.439 -7.448 0.00 0.00 +0.110 C BRANCH 27 28 ATOM 28 C LIG 1 -4.448 0.907 -8.863 0.00 0.00 +0.011 C ATOM 29 C LIG 1 -3.929 -0.092 -9.899 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -3.884 2.299 -9.159 0.00 0.00 +0.001 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 13 14 ENDBRANCH 5 13 BRANCH 1 31 ATOM 31 O LIG 1 1.617 1.231 -1.096 0.00 0.00 -0.329 OA BRANCH 31 42 ATOM 32 C LIG 1 6.046 5.282 -5.359 0.00 0.00 -0.005 C ATOM 33 C LIG 1 7.216 4.708 -5.040 0.00 0.00 -0.022 C ATOM 34 C LIG 1 8.286 5.398 -4.239 0.00 0.00 +0.070 C ATOM 35 C LIG 1 8.728 4.527 -3.052 0.00 0.00 +0.173 C ATOM 36 O LIG 1 7.577 4.270 -2.213 0.00 0.00 -0.452 OA ATOM 37 C LIG 1 7.581 3.116 -1.486 0.00 0.00 +0.320 C ATOM 38 O LIG 1 8.490 2.298 -1.433 0.00 0.00 -0.250 OA ATOM 39 C LIG 1 6.263 2.943 -0.764 0.00 0.00 +0.145 C ATOM 40 C LIG 1 5.325 2.025 -1.555 0.00 0.00 +0.192 C ATOM 41 C LIG 1 3.885 2.055 -1.013 0.00 0.00 +0.173 C ATOM 42 C LIG 1 2.911 1.066 -1.692 0.00 0.00 +0.148 C ATOM 43 C LIG 1 2.756 1.214 -3.232 0.00 0.00 +0.038 C ATOM 44 C LIG 1 2.200 2.604 -3.626 0.00 0.00 +0.006 C ATOM 45 C LIG 1 1.994 2.876 -5.138 0.00 0.00 +0.035 C ATOM 46 C LIG 1 1.401 4.287 -5.308 0.00 0.00 +0.003 C ATOM 47 C LIG 1 3.258 2.672 -6.013 0.00 0.00 +0.174 C ATOM 48 C LIG 1 4.458 3.435 -5.522 0.00 0.00 +0.006 C ATOM 49 C LIG 1 9.791 5.242 -2.225 0.00 0.00 +0.048 C ATOM 50 C LIG 1 4.947 4.592 -5.997 0.00 0.00 -0.002 C BRANCH 47 51 ATOM 51 O LIG 1 2.974 3.010 -7.371 0.00 0.00 -0.218 OA ATOM 52 H LIG 1 2.197 2.489 -7.626 0.00 0.00 +0.000 HD ENDBRANCH 47 51 BRANCH 41 53 ATOM 53 O LIG 1 3.376 3.381 -1.213 0.00 0.00 -0.348 OA ATOM 54 C LIG 1 2.272 3.635 -0.364 0.00 0.00 +0.174 C ENDBRANCH 41 53 BRANCH 40 55 ATOM 55 O LIG 1 5.848 0.698 -1.475 0.00 0.00 -0.220 OA ATOM 56 H LIG 1 6.734 0.730 -1.866 0.00 0.00 +0.000 HD ENDBRANCH 40 55 BRANCH 43 57 ATOM 57 C LIG 1 1.855 0.092 -3.769 0.00 0.00 +0.075 C BRANCH 57 58 ATOM 58 C LIG 1 2.581 -1.219 -3.858 0.00 0.00 +0.207 C ATOM 59 O LIG 1 3.749 -1.408 -3.537 0.00 0.00 -0.288 OA ENDBRANCH 57 58 ENDBRANCH 43 57 ENDBRANCH 31 42 ENDBRANCH 1 31 TORSDOF 16 ENDMDL MODEL 513 REMARK Name = DCSD000556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.100 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.285 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.172 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.261 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.193 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.177 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.636 -1.171 3.329 0.00 0.00 -0.086 N ATOM 8 H LIG 1 -2.885 -1.066 4.291 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -3.208 -1.692 2.696 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 6 10 ATOM 10 N LIG 1 0.131 0.023 -0.313 0.00 0.00 -0.107 N ATOM 11 H LIG 1 -0.456 -0.503 -0.924 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.891 0.571 -0.654 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 2 13 ATOM 13 O LIG 1 0.965 1.702 4.062 0.00 0.00 -0.265 OA ATOM 14 H LIG 1 1.690 2.131 3.585 0.00 0.00 +0.000 HD ENDBRANCH 2 13 TORSDOF 3 ENDMDL MODEL 514 REMARK Name = DCSD000557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB PHE A 1 0.561 -0.471 0.818 0.00 0.00 +0.048 C ENDROOT BRANCH 1 5 ATOM 2 CZ PHE A 1 -1.904 -0.371 4.340 0.00 0.00 +0.000 A ATOM 3 CE2 PHE A 1 -1.998 0.649 3.394 0.00 0.00 -0.000 A ATOM 4 CD2 PHE A 1 -1.198 0.617 2.251 0.00 0.00 -0.004 A ATOM 5 CG PHE A 1 -0.304 -0.436 2.055 0.00 0.00 -0.021 A ATOM 6 CD1 PHE A 1 -0.211 -1.457 3.002 0.00 0.00 -0.004 A ATOM 7 CE1 PHE A 1 -1.010 -1.424 4.144 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CA PHE A 1 1.911 0.240 1.007 0.00 0.00 +0.129 C BRANCH 8 9 ATOM 9 N PHE A 1 2.888 -0.255 0.060 0.00 0.00 -0.130 NA ATOM 10 H1 PHE A 1 3.668 0.329 -0.176 0.00 0.00 +0.000 HD ATOM 11 H2 PHE A 1 2.877 -1.229 -0.178 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C PHE A 1 1.748 1.753 0.846 0.00 0.00 +0.201 C BRANCH 12 13 ATOM 13 O PHE A 1 3.004 2.389 1.059 0.00 0.00 -0.219 OA ATOM 14 H PHE A 1 2.855 3.341 0.948 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 515 REMARK Name = DCSD000558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.147 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.002 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.003 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 0.392 -1.240 4.659 0.00 0.00 -0.125 NA ATOM 9 H1 LIG 1 -0.243 -1.812 4.141 0.00 0.00 +0.000 HD ATOM 10 H2 LIG 1 0.191 -0.935 5.589 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 C LIG 1 2.419 0.128 4.812 0.00 0.00 +0.205 C BRANCH 11 12 ATOM 12 O LIG 1 3.781 0.215 4.405 0.00 0.00 -0.218 OA ATOM 13 H LIG 1 4.151 1.001 4.838 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 516 REMARK Name = DCSD000559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CD ARG A 1 0.816 -0.594 -1.890 0.00 0.00 +0.221 C ENDROOT BRANCH 1 2 ATOM 2 NE ARG A 1 0.493 -0.638 -3.289 0.00 0.00 -0.086 N ATOM 3 HE ARG A 1 -0.424 -0.315 -3.629 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 CZ ARG A 1 1.384 -1.113 -4.272 0.00 0.00 +0.535 C ATOM 5 NH2 ARG A 1 2.646 -1.569 -3.907 0.00 0.00 +0.135 N ATOM 6 HH21 ARG A 1 2.946 -1.568 -2.935 0.00 0.00 +0.000 HD ATOM 7 HH22 ARG A 1 3.303 -1.916 -4.602 0.00 0.00 +0.000 HD BRANCH 4 8 ATOM 8 NH1 ARG A 1 1.017 -1.134 -5.614 0.00 0.00 +0.135 N ATOM 9 HH11 ARG A 1 1.645 -1.474 -6.338 0.00 0.00 +0.000 HD ATOM 10 HH12 ARG A 1 0.100 -0.808 -5.910 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 CG ARG A 1 -0.327 -0.036 -1.046 0.00 0.00 +0.049 C BRANCH 11 12 ATOM 12 CB ARG A 1 -1.600 -0.888 -1.145 0.00 0.00 +0.034 C BRANCH 12 13 ATOM 13 CA ARG A 1 -2.730 -0.359 -0.252 0.00 0.00 +0.194 C BRANCH 13 14 ATOM 14 C ARG A 1 -2.340 -0.277 1.236 0.00 0.00 +0.382 C ATOM 15 OXT ARG A 1 -2.404 0.887 1.728 0.00 0.00 -0.244 OA ATOM 16 O ARG A 1 -2.013 -1.362 1.792 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 N ARG A 1 -3.928 -1.153 -0.405 0.00 0.00 -0.121 NA ATOM 18 H1 ARG A 1 -4.617 -1.135 0.326 0.00 0.00 +0.000 HD ATOM 19 H2 ARG A 1 -4.142 -1.537 -1.307 0.00 0.00 +0.000 HD ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 8 ENDMDL MODEL 517 REMARK Name = DCSD000560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CD ARG A 1 0.816 -0.594 -1.890 0.00 0.00 +0.221 C ENDROOT BRANCH 1 2 ATOM 2 NE ARG A 1 0.493 -0.638 -3.289 0.00 0.00 -0.086 N ATOM 3 HE ARG A 1 -0.424 -0.315 -3.629 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 CZ ARG A 1 1.384 -1.113 -4.272 0.00 0.00 +0.535 C ATOM 5 NH2 ARG A 1 2.646 -1.569 -3.907 0.00 0.00 +0.135 N ATOM 6 HH21 ARG A 1 2.946 -1.568 -2.935 0.00 0.00 +0.000 HD ATOM 7 HH22 ARG A 1 3.303 -1.916 -4.602 0.00 0.00 +0.000 HD BRANCH 4 8 ATOM 8 NH1 ARG A 1 1.017 -1.134 -5.614 0.00 0.00 +0.135 N ATOM 9 HH11 ARG A 1 1.645 -1.474 -6.338 0.00 0.00 +0.000 HD ATOM 10 HH12 ARG A 1 0.100 -0.808 -5.910 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 CG ARG A 1 -0.327 -0.036 -1.046 0.00 0.00 +0.049 C BRANCH 11 12 ATOM 12 CB ARG A 1 -1.600 -0.888 -1.145 0.00 0.00 +0.034 C BRANCH 12 13 ATOM 13 CA ARG A 1 -2.730 -0.359 -0.252 0.00 0.00 +0.194 C BRANCH 13 14 ATOM 14 C ARG A 1 -2.340 -0.277 1.236 0.00 0.00 +0.382 C ATOM 15 OXT ARG A 1 -2.404 0.887 1.728 0.00 0.00 -0.244 OA ATOM 16 O ARG A 1 -2.013 -1.362 1.792 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 N ARG A 1 -3.928 -1.153 -0.405 0.00 0.00 -0.121 NA ATOM 18 H1 ARG A 1 -4.617 -1.135 0.326 0.00 0.00 +0.000 HD ATOM 19 H2 ARG A 1 -4.142 -1.537 -1.307 0.00 0.00 +0.000 HD ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 8 ENDMDL MODEL 518 REMARK Name = DCSD000561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CD ARG A 1 0.816 -0.594 -1.890 0.00 0.00 +0.483 C ENDROOT BRANCH 1 2 ATOM 2 NE ARG A 1 0.493 -0.638 -3.289 0.00 0.00 -0.086 N ATOM 3 HE ARG A 1 -0.424 -0.315 -3.629 0.00 0.00 +0.205 HD BRANCH 2 4 ATOM 4 CZ ARG A 1 1.384 -1.113 -4.272 0.00 0.00 +0.535 C ATOM 5 NH2 ARG A 1 2.646 -1.569 -3.907 0.00 0.00 +0.135 N ATOM 6 HH21 ARG A 1 2.946 -1.568 -2.935 0.00 0.00 +0.000 HD ATOM 7 HH22 ARG A 1 3.303 -1.916 -4.602 0.00 0.00 +0.000 HD BRANCH 4 8 ATOM 8 NH1 ARG A 1 1.017 -1.134 -5.614 0.00 0.00 +0.135 N ATOM 9 HH11 ARG A 1 1.645 -1.474 -6.338 0.00 0.00 +0.000 HD ATOM 10 HH12 ARG A 1 0.100 -0.808 -5.910 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 CG ARG A 1 -0.327 -0.036 -1.046 0.00 0.00 -0.439 C BRANCH 11 12 ATOM 12 CB ARG A 1 -1.600 -0.888 -1.145 0.00 0.00 -0.457 C BRANCH 12 13 ATOM 13 CA ARG A 1 -2.730 -0.359 -0.252 0.00 0.00 +0.561 C BRANCH 13 14 ATOM 14 C ARG A 1 -2.340 -0.277 1.236 0.00 0.00 +0.382 C ATOM 15 OXT ARG A 1 -2.404 0.887 1.728 0.00 0.00 -0.244 OA ATOM 16 O ARG A 1 -2.013 -1.362 1.792 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 N ARG A 1 -3.928 -1.153 -0.405 0.00 0.00 -0.121 NA ATOM 18 H1 ARG A 1 -4.617 -1.135 0.326 0.00 0.00 +0.000 HD ATOM 19 H2 ARG A 1 -4.142 -1.537 -1.307 0.00 0.00 +0.144 HD ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 8 ENDMDL MODEL 519 REMARK Name = DCSD000562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.940 0.734 0.454 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.716 1.778 1.078 0.00 0.00 +0.099 A ATOM 3 C LIG 1 2.097 2.803 1.676 0.00 0.00 +0.109 A ATOM 4 N LIG 1 0.724 2.870 1.699 0.00 0.00 -0.206 N ATOM 5 H LIG 1 0.290 3.664 2.162 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -0.100 1.914 1.126 0.00 0.00 +0.279 A ATOM 7 O LIG 1 -1.327 1.964 1.140 0.00 0.00 -0.265 OA ATOM 8 C LIG 1 0.600 0.774 0.463 0.00 0.00 +0.063 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.217 1.697 1.048 0.00 0.00 +0.389 C ATOM 10 O LIG 1 4.697 0.684 0.456 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 4.827 2.651 1.617 0.00 0.00 -0.240 OA ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 520 REMARK Name = DCSD000563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CD ARG A 1 0.816 -0.594 -1.890 0.00 0.00 +0.465 C ENDROOT BRANCH 1 2 ATOM 2 NE ARG A 1 0.493 -0.638 -3.289 0.00 0.00 -0.086 N ATOM 3 HE ARG A 1 -0.424 -0.315 -3.629 0.00 0.00 +0.116 HD BRANCH 2 4 ATOM 4 CZ ARG A 1 1.384 -1.113 -4.272 0.00 0.00 +0.535 C ATOM 5 NH2 ARG A 1 2.646 -1.569 -3.907 0.00 0.00 +0.135 N ATOM 6 HH21 ARG A 1 2.946 -1.568 -2.935 0.00 0.00 +0.000 HD ATOM 7 HH22 ARG A 1 3.303 -1.916 -4.602 0.00 0.00 +0.000 HD BRANCH 4 8 ATOM 8 NH1 ARG A 1 1.017 -1.134 -5.614 0.00 0.00 +0.135 N ATOM 9 HH11 ARG A 1 1.645 -1.474 -6.338 0.00 0.00 +0.000 HD ATOM 10 HH12 ARG A 1 0.100 -0.808 -5.910 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 CG ARG A 1 -0.327 -0.036 -1.046 0.00 0.00 -0.442 C BRANCH 11 12 ATOM 12 CB ARG A 1 -1.600 -0.888 -1.145 0.00 0.00 -0.454 C BRANCH 12 13 ATOM 13 CA ARG A 1 -2.730 -0.359 -0.252 0.00 0.00 +0.576 C BRANCH 13 14 ATOM 14 C ARG A 1 -2.340 -0.277 1.236 0.00 0.00 +0.382 C ATOM 15 OXT ARG A 1 -2.404 0.887 1.728 0.00 0.00 -0.244 OA ATOM 16 O ARG A 1 -2.013 -1.362 1.792 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 N ARG A 1 -3.928 -1.153 -0.405 0.00 0.00 -0.121 NA ATOM 18 H1 ARG A 1 -4.617 -1.135 0.326 0.00 0.00 +0.042 HD ATOM 19 H2 ARG A 1 -4.142 -1.537 -1.307 0.00 0.00 +0.195 HD ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 8 ENDMDL MODEL 521 REMARK Name = DCSD000565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ASP A 1 -2.093 -0.464 -0.142 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N ASP A 1 -2.064 -1.361 0.992 0.00 0.00 -0.120 NA ATOM 3 H1 ASP A 1 -2.893 -1.879 1.220 0.00 0.00 +0.000 HD ATOM 4 H2 ASP A 1 -1.177 -1.600 1.396 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C ASP A 1 -3.496 0.128 -0.384 0.00 0.00 +0.382 C ATOM 6 OXT ASP A 1 -4.071 -0.224 -1.451 0.00 0.00 -0.244 OA ATOM 7 O ASP A 1 -3.921 0.886 0.536 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB ASP A 1 -0.951 0.547 -0.057 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 CG ASP A 1 -0.721 1.502 -1.238 0.00 0.00 +0.367 C ATOM 10 OD2 ASP A 1 -0.304 2.648 -0.900 0.00 0.00 -0.246 OA ATOM 11 OD1 ASP A 1 -0.968 1.050 -2.389 0.00 0.00 -0.246 OA ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 522 REMARK Name = DCSD000566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.781 -1.240 3.161 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.415 -2.617 3.259 0.00 0.00 -0.216 OA ATOM 3 H LIG 1 -2.213 -3.127 3.056 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -2.896 -0.928 4.160 0.00 0.00 +0.081 C BRANCH 4 5 ATOM 5 C LIG 1 -4.307 -1.380 3.757 0.00 0.00 +0.053 C ATOM 6 O LIG 1 -4.412 -2.014 2.672 0.00 0.00 -0.549 OA ATOM 7 O LIG 1 -5.207 -1.056 4.585 0.00 0.00 -0.549 OA ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 8 ATOM 8 C LIG 1 -0.522 -0.399 3.365 0.00 0.00 +0.143 C BRANCH 8 9 ATOM 9 N LIG 1 0.304 -0.332 2.089 0.00 0.00 +0.313 N ATOM 10 C LIG 1 0.284 -1.689 1.400 0.00 0.00 +0.171 C ATOM 11 C LIG 1 1.739 0.041 2.433 0.00 0.00 +0.171 C ATOM 12 C LIG 1 -0.284 0.718 1.158 0.00 0.00 +0.171 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 523 REMARK Name = DCSD000567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.030 A ATOM 4 I LIG 1 4.422 -2.537 3.076 0.00 0.00 -0.043 I ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.012 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.076 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -0.362 0.113 2.656 0.00 0.00 +0.341 C ATOM 9 O LIG 1 -0.787 -0.272 3.754 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 O LIG 1 -0.897 1.157 1.952 0.00 0.00 -0.441 OA ATOM 11 C LIG 1 -2.014 1.830 2.541 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 6 8 TORSDOF 2 ENDMDL MODEL 524 REMARK Name = DCSD000568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.781 -1.240 3.161 0.00 0.00 -0.052 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.415 -2.617 3.259 0.00 0.00 -0.216 OA ATOM 3 H LIG 1 -2.213 -3.127 3.056 0.00 0.00 +0.398 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -2.896 -0.928 4.160 0.00 0.00 -0.391 C BRANCH 4 5 ATOM 5 C LIG 1 -4.307 -1.380 3.757 0.00 0.00 +0.053 C ATOM 6 O LIG 1 -4.412 -2.014 2.672 0.00 0.00 -0.549 OA ATOM 7 O LIG 1 -5.207 -1.056 4.585 0.00 0.00 -0.549 OA ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 8 ATOM 8 C LIG 1 -0.522 -0.399 3.365 0.00 0.00 -0.343 C BRANCH 8 9 ATOM 9 N LIG 1 0.304 -0.332 2.089 0.00 0.00 +0.313 N ATOM 10 C LIG 1 0.284 -1.689 1.400 0.00 0.00 +0.171 C ATOM 11 C LIG 1 1.739 0.041 2.433 0.00 0.00 +0.456 C ATOM 12 C LIG 1 -0.284 0.718 1.158 0.00 0.00 +0.710 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 525 REMARK Name = DCSD000569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.124 0.214 -0.356 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.171 1.625 -0.999 0.00 0.00 +0.000 C ATOM 3 O LIG 1 1.231 2.404 -0.670 0.00 0.00 +0.000 OA ATOM 4 O LIG 1 3.153 1.845 -1.766 0.00 0.00 +0.000 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 3.330 0.019 0.383 0.00 0.00 +0.000 OA ATOM 6 H LIG 1 3.272 -0.867 0.771 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 7 ATOM 7 C LIG 1 0.932 -0.003 0.581 0.00 0.00 +0.000 C BRANCH 7 8 ATOM 8 C LIG 1 0.791 -1.369 1.271 0.00 0.00 +0.000 C ATOM 9 O LIG 1 1.651 -2.244 0.978 0.00 0.00 -0.500 OA ATOM 10 O LIG 1 -0.198 -1.450 2.057 0.00 0.00 -0.500 OA ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 1 11 ATOM 11 C LIG 1 2.096 -0.744 -1.560 0.00 0.00 -1.000 C BRANCH 11 12 ATOM 12 C LIG 1 0.716 -0.903 -2.210 0.00 0.00 +0.000 C ATOM 13 O LIG 1 0.225 -2.066 -2.163 0.00 0.00 -0.500 OA ATOM 14 O LIG 1 0.247 0.150 -2.726 0.00 0.00 -0.500 OA ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 526 REMARK Name = DCSD000570 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 SG CYS A 1 -0.317 1.685 -1.671 0.00 0.00 -0.080 S ENDROOT BRANCH 1 2 ATOM 2 CB CYS A 1 -0.686 0.848 -0.094 0.00 0.00 +0.099 C BRANCH 2 3 ATOM 3 CA CYS A 1 -1.907 -0.074 -0.161 0.00 0.00 +0.206 C BRANCH 3 4 ATOM 4 C CYS A 1 -3.245 0.602 -0.524 0.00 0.00 +0.383 C ATOM 5 OXT CYS A 1 -3.783 0.213 -1.599 0.00 0.00 -0.244 OA ATOM 6 O CYS A 1 -3.668 1.451 0.313 0.00 0.00 -0.244 OA ENDBRANCH 3 4 BRANCH 3 7 ATOM 7 N CYS A 1 -2.006 -0.897 1.026 0.00 0.00 -0.120 NA ATOM 8 H1 CYS A 1 -2.884 -1.334 1.238 0.00 0.00 +0.000 HD ATOM 9 H2 CYS A 1 -1.161 -1.177 1.490 0.00 0.00 +0.000 HD ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 SG CYS A 1 0.663 0.199 -2.696 0.00 0.00 -0.080 S BRANCH 10 11 ATOM 11 CB CYS A 1 2.383 0.494 -2.221 0.00 0.00 +0.099 C BRANCH 11 12 ATOM 12 CA CYS A 1 3.049 1.630 -3.003 0.00 0.00 +0.206 C BRANCH 12 13 ATOM 13 N CYS A 1 4.323 1.990 -2.418 0.00 0.00 -0.120 NA ATOM 14 H1 CYS A 1 4.978 2.509 -2.973 0.00 0.00 +0.000 HD ATOM 15 H2 CYS A 1 4.442 1.895 -1.427 0.00 0.00 +0.000 HD ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C CYS A 1 3.132 1.438 -4.532 0.00 0.00 +0.383 C ATOM 17 OXT CYS A 1 2.503 2.286 -5.227 0.00 0.00 -0.244 OA ATOM 18 O CYS A 1 3.847 0.469 -4.918 0.00 0.00 -0.244 OA ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 9 ENDMDL MODEL 527 REMARK Name = DCSD000571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.304 -1.685 0.225 0.00 0.00 +0.322 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.269 -2.462 1.140 0.00 0.00 +0.409 C ATOM 3 O LIG 1 -2.214 -3.720 1.024 0.00 0.00 -0.241 OA ATOM 4 O LIG 1 -3.019 -1.764 1.877 0.00 0.00 -0.241 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 -0.210 -2.545 -0.100 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 0.286 -2.420 -1.359 0.00 0.00 +0.342 C ATOM 7 O LIG 1 -0.114 -1.651 -2.219 0.00 0.00 -0.245 OA BRANCH 6 11 ATOM 8 C LIG 1 3.527 -5.139 -1.968 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.871 -5.101 -0.738 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.813 -4.213 -0.539 0.00 0.00 +0.006 A ATOM 11 C LIG 1 1.412 -3.364 -1.571 0.00 0.00 +0.076 A ATOM 12 C LIG 1 2.068 -3.402 -2.801 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.126 -4.290 -3.000 0.00 0.00 +0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 14 ATOM 14 C LIG 1 -0.740 -0.359 0.727 0.00 0.00 +0.322 C BRANCH 14 15 ATOM 15 C LIG 1 0.084 -0.361 2.028 0.00 0.00 +0.409 C ATOM 16 O LIG 1 -0.007 0.696 2.717 0.00 0.00 -0.241 OA ATOM 17 O LIG 1 0.772 -1.396 2.249 0.00 0.00 -0.241 OA ENDBRANCH 14 15 BRANCH 14 18 ATOM 18 O LIG 1 -1.823 0.559 0.887 0.00 0.00 -0.433 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.168 1.264 -0.222 0.00 0.00 +0.342 C ATOM 20 O LIG 1 -1.642 1.184 -1.321 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 C LIG 1 -3.299 2.179 0.075 0.00 0.00 +0.076 A ATOM 22 C LIG 1 -3.849 2.215 1.356 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -4.912 3.074 1.635 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.426 3.897 0.632 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.876 3.860 -0.649 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.813 3.001 -0.928 0.00 0.00 +0.006 A ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 528 REMARK Name = DCSD000573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.071 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.017 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.074 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.017 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.419 C ATOM 8 F LIG 1 4.212 -3.575 0.154 0.00 0.00 -0.166 F ATOM 9 F LIG 1 5.278 -1.681 0.204 0.00 0.00 -0.166 F ATOM 10 F LIG 1 3.983 -2.150 -1.472 0.00 0.00 -0.166 F ENDBRANCH 2 7 BRANCH 5 11 ATOM 11 N LIG 1 -0.315 0.089 2.629 0.00 0.00 -0.175 N ATOM 12 H LIG 1 -0.280 0.037 3.654 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -1.446 0.732 2.087 0.00 0.00 +0.273 C ATOM 14 O LIG 1 -1.640 0.877 0.882 0.00 0.00 -0.268 OA BRANCH 13 15 ATOM 15 C LIG 1 -2.394 1.271 3.077 0.00 0.00 +0.111 A ATOM 16 C LIG 1 -3.562 1.935 2.813 0.00 0.00 +0.159 A ATOM 17 O LIG 1 -4.165 2.280 3.979 0.00 0.00 -0.358 OA ATOM 18 N LIG 1 -3.389 1.840 5.045 0.00 0.00 -0.076 NA ATOM 19 C LIG 1 -4.257 2.329 1.580 0.00 0.00 +0.075 C ATOM 20 C LIG 1 -2.337 1.241 4.481 0.00 0.00 +0.148 A ENDBRANCH 13 15 ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 529 REMARK Name = DCSD000574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.151 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.918 -1.633 0.606 0.00 0.00 +0.068 A ATOM 3 C LIG 1 2.922 -0.268 0.892 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.845 0.307 1.566 0.00 0.00 -0.001 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.760 -1.849 1.669 0.00 0.00 -0.001 A ATOM 7 C LIG 1 1.837 -2.424 0.994 0.00 0.00 +0.010 A BRANCH 2 8 ATOM 8 C LIG 1 4.022 -2.221 -0.085 0.00 0.00 +0.100 C ATOM 9 N LIG 1 4.919 -2.699 -0.645 0.00 0.00 -0.191 NA ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 -1.474 0.675 1.756 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -1.147 1.104 0.469 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -2.141 1.604 -0.372 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.461 1.676 0.073 0.00 0.00 +0.068 A ATOM 14 C LIG 1 -3.787 1.248 1.359 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -2.794 0.747 2.201 0.00 0.00 -0.001 A BRANCH 13 16 ATOM 16 C LIG 1 -4.478 2.188 -0.790 0.00 0.00 +0.100 C ATOM 17 N LIG 1 -5.305 2.603 -1.490 0.00 0.00 -0.191 NA ENDBRANCH 13 16 ENDBRANCH 1 10 BRANCH 1 18 ATOM 18 N LIG 1 0.060 1.196 3.600 0.00 0.00 -0.224 N ATOM 19 N LIG 1 0.123 2.457 3.205 0.00 0.00 -0.145 NA ATOM 20 C LIG 1 0.576 3.013 4.383 0.00 0.00 +0.221 C ATOM 21 N LIG 1 0.801 2.287 5.438 0.00 0.00 -0.201 NA ATOM 22 C LIG 1 0.456 0.956 4.965 0.00 0.00 +0.198 C ENDBRANCH 1 18 TORSDOF 5 ENDMDL MODEL 530 REMARK Name = DCSD000575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 1.600 1.311 -2.866 0.00 0.00 +0.000 N ATOM 2 H UNK A 0 1.675 2.325 -2.749 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 3 C UNK A 0 -1.780 1.260 -4.354 0.00 0.00 +0.000 A ATOM 4 C UNK A 0 -1.964 -0.110 -4.546 0.00 0.00 +0.000 A ATOM 5 C UNK A 0 -0.960 -1.006 -4.179 0.00 0.00 +0.000 A ATOM 6 C UNK A 0 0.227 -0.533 -3.619 0.00 0.00 +0.000 A ATOM 7 C UNK A 0 0.410 0.836 -3.427 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -0.594 1.733 -3.795 0.00 0.00 +0.000 A BRANCH 4 9 ATOM 9 C UNK A 0 -3.201 -0.603 -5.130 0.00 0.00 +0.000 C ATOM 10 O UNK A 0 -4.253 0.052 -5.025 0.00 0.00 +0.000 OA ATOM 11 N GLU A 1 -3.137 -1.819 -5.821 0.00 0.00 +0.000 N ATOM 12 H GLU A 1 -2.240 -2.281 -5.931 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 CA GLU A 1 -4.274 -2.427 -6.475 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C GLU A 1 -4.180 -3.960 -6.370 0.00 0.00 +0.000 C ATOM 15 OXT GLU A 1 -5.098 -4.493 -5.680 0.00 0.00 -0.500 OA ATOM 16 O GLU A 1 -3.212 -4.507 -6.967 0.00 0.00 -0.500 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB GLU A 1 -4.409 -1.930 -7.921 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 CG GLU A 1 -5.685 -2.408 -8.616 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 CD GLU A 1 -7.007 -2.047 -7.931 0.00 0.00 +0.000 C ATOM 20 OE2 GLU A 1 -7.010 -0.914 -7.368 0.00 0.00 -0.500 OA ATOM 21 OE1 GLU A 1 -7.933 -2.900 -8.017 0.00 0.00 -0.500 OA ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 4 9 ENDBRANCH 1 7 BRANCH 1 22 ATOM 22 C UNK A 0 2.683 0.484 -2.459 0.00 0.00 +0.000 C BRANCH 22 23 ATOM 23 C UNK A 0 3.797 1.354 -1.866 0.00 0.00 +0.000 C ATOM 24 N UNK A 0 3.427 1.833 -0.521 0.00 0.00 +0.000 N ATOM 25 C UNK A 0 2.684 3.006 -0.411 0.00 0.00 +0.000 C ATOM 26 O UNK A 0 2.287 3.715 -1.332 0.00 0.00 +0.000 OA ATOM 27 C UNK A 0 3.794 1.011 0.594 0.00 0.00 +0.000 A ATOM 28 C UNK A 0 3.358 1.226 1.895 0.00 0.00 +0.000 A ATOM 29 N UNK A 0 3.675 0.437 2.944 0.00 0.00 +0.000 NA ATOM 30 C UNK A 0 4.457 -0.609 2.648 0.00 0.00 +0.000 A ATOM 31 N UNK A 0 4.949 -0.928 1.438 0.00 0.00 +0.000 NA ATOM 32 C UNK A 0 4.625 -0.103 0.411 0.00 0.00 +0.000 A ATOM 33 N UNK A 0 5.147 -0.398 -0.841 0.00 0.00 +0.000 N ATOM 34 H UNK A 0 5.760 -1.198 -0.933 0.00 0.00 +0.000 HD ATOM 35 C UNK A 0 5.144 0.633 -1.851 0.00 0.00 +0.000 C BRANCH 30 36 ATOM 36 N UNK A 0 4.802 -1.466 3.715 0.00 0.00 +0.000 N ATOM 37 H UNK A 0 4.419 -1.291 4.622 0.00 0.00 +0.000 HD ATOM 38 H UNK A 0 5.344 -2.284 3.527 0.00 0.00 +0.000 HD ENDBRANCH 30 36 BRANCH 28 39 ATOM 39 O UNK A 0 2.454 2.191 2.228 0.00 0.00 +0.000 OA ATOM 40 H UNK A 0 2.285 2.175 3.183 0.00 0.00 +0.000 HD ENDBRANCH 28 39 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 11 ENDMDL MODEL 531 REMARK Name = DCSD000576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.305 N ATOM 2 C LIG 1 3.097 -1.444 0.003 0.00 0.00 +0.108 C ATOM 3 C LIG 1 3.427 -0.967 -1.413 0.00 0.00 +0.094 C ATOM 4 N LIG 1 2.257 -1.080 -2.293 0.00 0.00 -0.268 NA ATOM 5 C LIG 1 1.159 -0.257 -1.770 0.00 0.00 +0.094 C ATOM 6 C LIG 1 0.754 -0.709 -0.365 0.00 0.00 +0.108 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.375 -0.610 4.674 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.528 -0.069 4.105 0.00 0.00 +0.001 A ATOM 9 C LIG 1 2.709 -0.111 2.723 0.00 0.00 +0.015 A ATOM 10 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.048 A ATOM 11 C LIG 1 0.585 -1.235 2.479 0.00 0.00 +0.015 A ATOM 12 C LIG 1 0.403 -1.193 3.861 0.00 0.00 +0.001 A ENDBRANCH 1 10 BRANCH 4 13 ATOM 13 C LIG 1 2.599 -0.674 -3.656 0.00 0.00 +0.108 C BRANCH 13 14 ATOM 14 C LIG 1 1.609 -1.247 -4.670 0.00 0.00 +0.201 C BRANCH 14 15 ATOM 15 O LIG 1 1.957 -0.805 -5.983 0.00 0.00 -0.219 OA ATOM 16 H LIG 1 1.914 0.163 -5.966 0.00 0.00 +0.000 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 1.559 -2.771 -4.668 0.00 0.00 +0.216 C BRANCH 17 18 ATOM 18 O LIG 1 0.593 -3.201 -5.623 0.00 0.00 -0.217 OA ATOM 19 H LIG 1 0.588 -4.171 -5.595 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 6 ENDMDL MODEL 532 REMARK Name = DCSD000577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.908 -1.322 0.941 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.218 -2.484 1.281 0.00 0.00 +0.171 A ATOM 3 F LIG 1 -1.856 -3.484 1.904 0.00 0.00 -0.202 F ATOM 4 C LIG 1 0.133 -2.609 0.969 0.00 0.00 +0.202 A ATOM 5 F LIG 1 0.786 -3.734 1.291 0.00 0.00 -0.199 F ATOM 6 C LIG 1 0.796 -1.570 0.310 0.00 0.00 +0.184 A ATOM 7 O LIG 1 2.121 -1.793 0.029 0.00 0.00 -0.470 OA ATOM 8 C LIG 1 2.579 -0.975 -1.047 0.00 0.00 +0.228 C ATOM 9 C LIG 1 2.313 0.499 -0.782 0.00 0.00 +0.129 C ATOM 10 N LIG 1 0.838 0.690 -0.610 0.00 0.00 -0.321 N ATOM 11 C LIG 1 0.252 1.774 -0.979 0.00 0.00 +0.086 C ATOM 12 C LIG 1 -1.218 1.997 -0.818 0.00 0.00 +0.132 C ATOM 13 C LIG 1 -1.974 0.952 -0.045 0.00 0.00 +0.205 C ATOM 14 O LIG 1 -3.149 1.093 0.278 0.00 0.00 -0.286 OA ATOM 15 C LIG 1 3.030 1.031 0.459 0.00 0.00 +0.028 C ATOM 16 C LIG 1 0.121 -0.381 -0.011 0.00 0.00 +0.100 A ATOM 17 C LIG 1 -1.238 -0.274 0.297 0.00 0.00 +0.060 A ENDROOT BRANCH 12 18 ATOM 18 C LIG 1 -1.478 3.372 -0.275 0.00 0.00 +0.346 C ATOM 19 O LIG 1 -0.763 3.930 0.547 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 O LIG 1 -2.613 3.877 -0.836 0.00 0.00 -0.445 OA BRANCH 20 21 ATOM 21 C LIG 1 -2.981 5.190 -0.404 0.00 0.00 +0.209 C ATOM 22 C LIG 1 -4.252 5.605 -1.113 0.00 0.00 +0.051 C ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 12 18 TORSDOF 3 ENDMDL MODEL 533 REMARK Name = DCSD000578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.855 -1.706 3.914 0.00 0.00 +0.036 A ATOM 2 C LIG 1 1.054 -1.733 2.535 0.00 0.00 +0.157 A ATOM 3 F LIG 1 0.577 -2.763 1.821 0.00 0.00 -0.203 F ATOM 4 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.112 A ATOM 5 C LIG 1 2.221 0.378 2.664 0.00 0.00 +0.170 A ATOM 6 O LIG 1 2.865 1.362 1.956 0.00 0.00 -0.471 OA ATOM 7 C LIG 1 2.865 2.605 2.657 0.00 0.00 +0.228 C ATOM 8 C LIG 1 3.450 2.460 4.054 0.00 0.00 +0.129 C ATOM 9 N LIG 1 2.624 1.466 4.811 0.00 0.00 -0.322 N ATOM 10 C LIG 1 2.447 1.567 6.081 0.00 0.00 +0.086 C ATOM 11 C LIG 1 1.631 0.590 6.867 0.00 0.00 +0.136 C ATOM 12 C LIG 1 1.151 -0.629 6.128 0.00 0.00 +0.205 C ATOM 13 O LIG 1 0.601 -1.567 6.694 0.00 0.00 -0.286 OA ATOM 14 C LIG 1 4.906 1.998 4.057 0.00 0.00 +0.028 C ATOM 15 C LIG 1 2.055 0.403 4.059 0.00 0.00 +0.099 A ATOM 16 C LIG 1 1.356 -0.639 4.672 0.00 0.00 +0.060 A ENDROOT BRANCH 4 17 ATOM 17 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.300 N ATOM 18 C LIG 1 3.137 -1.375 0.006 0.00 0.00 +0.108 C ATOM 19 C LIG 1 3.435 -0.891 -1.415 0.00 0.00 +0.094 C ATOM 20 N LIG 1 2.272 -1.081 -2.291 0.00 0.00 -0.269 NA ATOM 21 C LIG 1 2.587 -0.666 -3.657 0.00 0.00 +0.090 C ATOM 22 C LIG 1 1.128 -0.322 -1.772 0.00 0.00 +0.094 C ATOM 23 C LIG 1 0.753 -0.786 -0.363 0.00 0.00 +0.108 C ENDBRANCH 4 17 BRANCH 11 24 ATOM 24 C LIG 1 2.347 0.215 8.131 0.00 0.00 +0.392 C ATOM 25 O LIG 1 1.781 0.598 9.194 0.00 0.00 -0.240 OA ATOM 26 O LIG 1 3.419 -0.432 7.973 0.00 0.00 -0.240 OA ENDBRANCH 11 24 TORSDOF 2 ENDMDL MODEL 534 REMARK Name = DCSD000579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.855 -1.706 3.914 0.00 0.00 +0.084 A ATOM 2 C LIG 1 1.054 -1.733 2.535 0.00 0.00 +0.157 A ATOM 3 F LIG 1 0.577 -2.763 1.821 0.00 0.00 -0.203 F ATOM 4 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.112 A ATOM 5 C LIG 1 2.221 0.378 2.664 0.00 0.00 +0.170 A ATOM 6 O LIG 1 2.865 1.362 1.956 0.00 0.00 -0.471 OA ATOM 7 C LIG 1 2.865 2.605 2.657 0.00 0.00 +0.380 C ATOM 8 C LIG 1 3.450 2.460 4.054 0.00 0.00 +0.383 C ATOM 9 N LIG 1 2.624 1.466 4.811 0.00 0.00 -0.322 N ATOM 10 C LIG 1 2.447 1.567 6.081 0.00 0.00 -0.125 C ATOM 11 C LIG 1 1.631 0.590 6.867 0.00 0.00 -0.107 C ATOM 12 C LIG 1 1.151 -0.629 6.128 0.00 0.00 +0.205 C ATOM 13 O LIG 1 0.601 -1.567 6.694 0.00 0.00 -0.286 OA ATOM 14 C LIG 1 4.906 1.998 4.057 0.00 0.00 +0.028 C ATOM 15 C LIG 1 2.055 0.403 4.059 0.00 0.00 +0.099 A ATOM 16 C LIG 1 1.356 -0.639 4.672 0.00 0.00 +0.060 A ENDROOT BRANCH 4 17 ATOM 17 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.300 N ATOM 18 C LIG 1 3.137 -1.375 0.006 0.00 0.00 +0.108 C ATOM 19 C LIG 1 3.435 -0.891 -1.415 0.00 0.00 +0.094 C ATOM 20 N LIG 1 2.272 -1.081 -2.291 0.00 0.00 -0.269 NA ATOM 21 C LIG 1 2.587 -0.666 -3.657 0.00 0.00 +0.090 C ATOM 22 C LIG 1 1.128 -0.322 -1.772 0.00 0.00 +0.094 C ATOM 23 C LIG 1 0.753 -0.786 -0.363 0.00 0.00 +0.108 C ENDBRANCH 4 17 BRANCH 11 24 ATOM 24 C LIG 1 2.347 0.215 8.131 0.00 0.00 +0.392 C ATOM 25 O LIG 1 1.781 0.598 9.194 0.00 0.00 -0.240 OA ATOM 26 O LIG 1 3.419 -0.432 7.973 0.00 0.00 -0.240 OA ENDBRANCH 11 24 TORSDOF 2 ENDMDL MODEL 535 REMARK Name = DCSD000580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.855 -1.706 3.914 0.00 0.00 +0.248 A ATOM 2 C LIG 1 1.054 -1.733 2.535 0.00 0.00 +0.157 A ATOM 3 F LIG 1 0.577 -2.763 1.821 0.00 0.00 -0.203 F ATOM 4 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.112 A ATOM 5 C LIG 1 2.221 0.378 2.664 0.00 0.00 +0.170 A ATOM 6 O LIG 1 2.865 1.362 1.956 0.00 0.00 -0.471 OA ATOM 7 C LIG 1 2.865 2.605 2.657 0.00 0.00 +0.206 C ATOM 8 C LIG 1 3.450 2.460 4.054 0.00 0.00 +0.129 C ATOM 9 N LIG 1 2.624 1.466 4.811 0.00 0.00 -0.322 N ATOM 10 C LIG 1 2.447 1.567 6.081 0.00 0.00 +0.039 C ATOM 11 C LIG 1 1.631 0.590 6.867 0.00 0.00 -0.009 C ATOM 12 C LIG 1 1.151 -0.629 6.128 0.00 0.00 +0.205 C ATOM 13 O LIG 1 0.601 -1.567 6.694 0.00 0.00 -0.286 OA ATOM 14 C LIG 1 4.906 1.998 4.057 0.00 0.00 +0.028 C ATOM 15 C LIG 1 2.055 0.403 4.059 0.00 0.00 +0.099 A ATOM 16 C LIG 1 1.356 -0.639 4.672 0.00 0.00 +0.060 A ENDROOT BRANCH 4 17 ATOM 17 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.300 N ATOM 18 C LIG 1 3.137 -1.375 0.006 0.00 0.00 +0.108 C ATOM 19 C LIG 1 3.435 -0.891 -1.415 0.00 0.00 +0.094 C ATOM 20 N LIG 1 2.272 -1.081 -2.291 0.00 0.00 -0.269 NA ATOM 21 C LIG 1 2.587 -0.666 -3.657 0.00 0.00 +0.090 C ATOM 22 C LIG 1 1.128 -0.322 -1.772 0.00 0.00 +0.094 C ATOM 23 C LIG 1 0.753 -0.786 -0.363 0.00 0.00 +0.108 C ENDBRANCH 4 17 BRANCH 11 24 ATOM 24 C LIG 1 2.347 0.215 8.131 0.00 0.00 +0.392 C ATOM 25 O LIG 1 1.781 0.598 9.194 0.00 0.00 -0.240 OA ATOM 26 O LIG 1 3.419 -0.432 7.973 0.00 0.00 -0.240 OA ENDBRANCH 11 24 TORSDOF 2 ENDMDL MODEL 536 REMARK Name = DCSD000581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.908 -1.322 0.941 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.218 -2.484 1.281 0.00 0.00 +0.171 A ATOM 3 F LIG 1 -1.857 -3.484 1.904 0.00 0.00 -0.202 F ATOM 4 C LIG 1 0.133 -2.609 0.969 0.00 0.00 +0.202 A ATOM 5 F LIG 1 0.786 -3.734 1.291 0.00 0.00 -0.199 F ATOM 6 C LIG 1 0.796 -1.570 0.310 0.00 0.00 +0.184 A ATOM 7 O LIG 1 2.121 -1.793 0.029 0.00 0.00 -0.470 OA ATOM 8 C LIG 1 2.579 -0.975 -1.047 0.00 0.00 +0.228 C ATOM 9 C LIG 1 2.313 0.499 -0.782 0.00 0.00 +0.129 C ATOM 10 N LIG 1 0.838 0.690 -0.610 0.00 0.00 -0.321 N ATOM 11 C LIG 1 0.252 1.774 -0.979 0.00 0.00 +0.086 C ATOM 12 C LIG 1 -1.218 1.997 -0.818 0.00 0.00 +0.136 C ATOM 13 C LIG 1 -1.974 0.952 -0.045 0.00 0.00 +0.205 C ATOM 14 O LIG 1 -3.149 1.093 0.278 0.00 0.00 -0.286 OA ATOM 15 C LIG 1 3.030 1.031 0.459 0.00 0.00 +0.028 C ATOM 16 C LIG 1 0.121 -0.381 -0.011 0.00 0.00 +0.100 A ATOM 17 C LIG 1 -1.238 -0.274 0.297 0.00 0.00 +0.060 A ENDROOT BRANCH 12 18 ATOM 18 C LIG 1 -1.478 3.372 -0.275 0.00 0.00 +0.392 C ATOM 19 O LIG 1 -2.074 4.151 -1.069 0.00 0.00 -0.240 OA ATOM 20 O LIG 1 -1.069 3.572 0.903 0.00 0.00 -0.240 OA ENDBRANCH 12 18 TORSDOF 1 ENDMDL MODEL 537 REMARK Name = DCSD000582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.832 -2.834 -5.873 0.00 0.00 +0.038 A ATOM 2 C LIG 1 3.015 -3.178 -4.796 0.00 0.00 +0.143 A ATOM 3 C LIG 1 2.759 -4.520 -4.516 0.00 0.00 +0.090 A ATOM 4 C LIG 1 3.319 -5.519 -5.313 0.00 0.00 +0.028 A ATOM 5 C LIG 1 4.136 -5.175 -6.390 0.00 0.00 +0.125 A ATOM 6 C LIG 1 4.392 -3.832 -6.671 0.00 0.00 +0.023 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.892 -4.908 -3.373 0.00 0.00 +0.268 C ATOM 8 O LIG 1 1.254 -5.956 -3.433 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 1.883 -4.045 -2.276 0.00 0.00 -0.200 N ATOM 10 H LIG 1 2.497 -3.225 -2.289 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 1.122 -4.293 -1.097 0.00 0.00 +0.131 C BRANCH 11 12 ATOM 12 C LIG 1 -0.264 -3.675 -1.234 0.00 0.00 +0.079 C ATOM 13 N LIG 1 -1.083 -3.806 -0.021 0.00 0.00 -0.272 NA ATOM 14 C LIG 1 -2.152 -2.817 -0.179 0.00 0.00 +0.072 C ATOM 15 C LIG 1 -1.423 -1.601 -0.726 0.00 0.00 +0.019 C ATOM 16 C LIG 1 -0.193 -2.159 -1.433 0.00 0.00 +0.019 C BRANCH 13 17 ATOM 17 C LIG 1 -1.621 -5.147 0.170 0.00 0.00 +0.072 C ATOM 18 C LIG 1 -2.480 -5.214 1.387 0.00 0.00 +0.019 C ENDBRANCH 13 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 5 19 ATOM 19 S LIG 1 4.837 -6.424 -7.389 0.00 0.00 +0.093 S ATOM 20 O LIG 1 5.129 -5.859 -8.699 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 4.008 -7.616 -7.283 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 N LIG 1 6.312 -6.703 -6.572 0.00 0.00 +0.039 NA ATOM 23 H LIG 1 7.179 -6.381 -7.018 0.00 0.00 +0.000 HD ATOM 24 H LIG 1 6.415 -7.583 -6.051 0.00 0.00 +0.000 HD ENDBRANCH 19 22 ENDBRANCH 5 19 BRANCH 2 25 ATOM 25 O LIG 1 2.477 -2.188 -4.029 0.00 0.00 -0.471 OA ATOM 26 C LIG 1 2.794 -0.845 -4.390 0.00 0.00 +0.253 C ENDBRANCH 2 25 TORSDOF 7 ENDMDL MODEL 538 REMARK Name = DCSD000583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB GLN A 1 1.799 -0.260 1.188 0.00 0.00 +0.040 C ENDROOT BRANCH 1 2 ATOM 2 CG GLN A 1 1.058 -0.241 -0.152 0.00 0.00 +0.091 C BRANCH 2 3 ATOM 3 CD GLN A 1 1.648 0.764 -1.122 0.00 0.00 +0.261 C ATOM 4 OE1 GLN A 1 2.608 1.485 -0.864 0.00 0.00 -0.272 OA ATOM 5 NE2 GLN A 1 0.981 0.781 -2.328 0.00 0.00 -0.088 N ATOM 6 HE21 GLN A 1 1.249 1.398 -3.088 0.00 0.00 +0.000 HD ATOM 7 HE22 GLN A 1 0.194 0.154 -2.461 0.00 0.00 +0.000 HD ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 CA GLN A 1 1.249 -1.321 2.149 0.00 0.00 +0.195 C BRANCH 8 9 ATOM 9 N GLN A 1 1.938 -1.277 3.419 0.00 0.00 -0.121 NA ATOM 10 H1 GLN A 1 2.241 -0.389 3.775 0.00 0.00 +0.000 HD ATOM 11 H2 GLN A 1 1.919 -2.090 4.008 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C GLN A 1 1.302 -2.747 1.572 0.00 0.00 +0.382 C ATOM 13 OXT GLN A 1 0.198 -3.348 1.457 0.00 0.00 -0.244 OA ATOM 14 O GLN A 1 2.465 -3.145 1.271 0.00 0.00 -0.244 OA ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 539 REMARK Name = DCSD000584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.179 -1.315 0.055 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -2.439 -0.342 -0.092 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.964 -1.560 0.688 0.00 0.00 +0.262 C ATOM 4 O LIG 1 -0.467 -2.651 0.948 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -4.954 -4.146 -1.349 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -4.617 -4.111 0.004 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -3.697 -3.172 0.470 0.00 0.00 -0.007 A ATOM 8 C LIG 1 -3.357 -3.160 1.925 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -3.113 -2.268 -0.418 0.00 0.00 +0.065 A ATOM 10 C LIG 1 -3.450 -2.303 -1.771 0.00 0.00 -0.007 A ATOM 11 C LIG 1 -2.842 -1.347 -2.746 0.00 0.00 +0.032 C ATOM 12 C LIG 1 -4.371 -3.241 -2.236 0.00 0.00 -0.003 A ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 C LIG 1 -0.272 -0.255 1.031 0.00 0.00 +0.161 C BRANCH 13 14 ATOM 14 N LIG 1 1.022 -0.184 0.353 0.00 0.00 -0.265 NA BRANCH 14 15 ATOM 15 C LIG 1 0.849 -0.315 -1.094 0.00 0.00 +0.073 C ATOM 16 C LIG 1 2.159 -0.245 -1.801 0.00 0.00 +0.019 C ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 1.700 1.071 0.675 0.00 0.00 +0.073 C ATOM 18 C LIG 1 1.939 1.192 2.142 0.00 0.00 +0.019 C ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 540 REMARK Name = DCSD000585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.179 -1.315 0.055 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -2.439 -0.342 -0.092 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.964 -1.560 0.688 0.00 0.00 +0.262 C ATOM 4 O LIG 1 -0.467 -2.651 0.948 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -4.954 -4.146 -1.349 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -4.617 -4.111 0.004 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -3.697 -3.172 0.470 0.00 0.00 -0.007 A ATOM 8 C LIG 1 -3.357 -3.160 1.925 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -3.113 -2.268 -0.418 0.00 0.00 +0.065 A ATOM 10 C LIG 1 -3.450 -2.303 -1.771 0.00 0.00 -0.007 A ATOM 11 C LIG 1 -2.842 -1.347 -2.746 0.00 0.00 +0.032 C ATOM 12 C LIG 1 -4.371 -3.241 -2.236 0.00 0.00 -0.003 A ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 C LIG 1 -0.272 -0.255 1.031 0.00 0.00 +0.161 C BRANCH 13 14 ATOM 14 N LIG 1 1.022 -0.184 0.353 0.00 0.00 -0.265 NA BRANCH 14 15 ATOM 15 C LIG 1 0.849 -0.315 -1.094 0.00 0.00 +0.073 C ATOM 16 C LIG 1 2.159 -0.245 -1.801 0.00 0.00 +0.019 C ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 1.700 1.071 0.675 0.00 0.00 +0.073 C ATOM 18 C LIG 1 1.939 1.192 2.142 0.00 0.00 +0.019 C ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 541 REMARK Name = DCSD000586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.410 3.997 1.242 0.00 0.00 +0.128 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.894 4.213 1.546 0.00 0.00 +0.057 C ATOM 3 C LIG 1 2.772 3.915 0.319 0.00 0.00 +0.186 C ATOM 4 C LIG 1 4.250 4.145 0.653 0.00 0.00 +0.213 C ATOM 5 C LIG 1 4.712 3.307 1.853 0.00 0.00 +0.195 C ATOM 6 C LIG 1 3.806 3.534 3.075 0.00 0.00 +0.081 C ATOM 7 C LIG 1 2.321 3.346 2.745 0.00 0.00 +0.018 C BRANCH 3 8 ATOM 8 O LIG 1 2.384 4.765 -0.762 0.00 0.00 -0.220 OA ATOM 9 H LIG 1 2.514 5.674 -0.454 0.00 0.00 +0.000 HD ENDBRANCH 3 8 BRANCH 4 10 ATOM 10 O LIG 1 5.031 3.813 -0.494 0.00 0.00 -0.218 OA ATOM 11 H LIG 1 5.956 3.969 -0.250 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 5 12 ATOM 12 O LIG 1 4.652 1.935 1.456 0.00 0.00 -0.219 OA ATOM 13 H LIG 1 3.729 1.760 1.223 0.00 0.00 +0.000 HD ENDBRANCH 5 12 BRANCH 6 14 ATOM 14 S LIG 1 4.256 2.392 4.434 0.00 0.00 -0.138 S ATOM 15 C LIG 1 5.750 3.241 4.986 0.00 0.00 +0.069 C ENDBRANCH 6 14 ENDBRANCH 1 2 BRANCH 1 18 ATOM 16 C LIG 1 -0.248 2.293 -0.445 0.00 0.00 +0.256 C ATOM 17 O LIG 1 -0.526 3.070 -1.351 0.00 0.00 -0.272 OA ATOM 18 N LIG 1 0.203 2.632 0.817 0.00 0.00 -0.203 N ATOM 19 H LIG 1 0.397 1.886 1.478 0.00 0.00 +0.000 HD BRANCH 16 20 ATOM 20 C LIG 1 -0.389 0.822 -0.667 0.00 0.00 +0.137 C ATOM 21 N LIG 1 -1.424 0.639 -1.690 0.00 0.00 -0.265 NA ATOM 22 C LIG 1 -2.753 0.436 -1.129 0.00 0.00 +0.090 C ATOM 23 C LIG 1 -0.996 -0.488 -2.522 0.00 0.00 +0.072 C ATOM 24 C LIG 1 0.494 -0.214 -2.665 0.00 0.00 +0.018 C ATOM 25 C LIG 1 0.890 0.220 -1.255 0.00 0.00 +0.027 C BRANCH 24 26 ATOM 26 C LIG 1 1.280 -1.410 -3.174 0.00 0.00 +0.001 C BRANCH 26 27 ATOM 27 C LIG 1 2.775 -1.104 -3.258 0.00 0.00 +0.000 C ATOM 28 C LIG 1 3.566 -2.309 -3.741 0.00 0.00 +0.000 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 16 20 ENDBRANCH 1 18 BRANCH 1 29 ATOM 29 C LIG 1 -0.489 4.372 2.432 0.00 0.00 +0.172 C ATOM 30 C LIG 1 -0.346 5.835 2.835 0.00 0.00 +0.037 C BRANCH 29 31 ATOM 31 O LIG 1 -1.862 4.130 2.136 0.00 0.00 -0.221 OA ATOM 32 H LIG 1 -2.358 4.328 2.946 0.00 0.00 +0.000 HD ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 11 ENDMDL MODEL 542 REMARK Name = DCSD000587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.311 -5.219 1.230 0.00 0.00 +0.149 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 -0.044 -3.892 0.609 0.00 0.00 +0.242 C ATOM 3 O UNK A 1 -1.223 -3.558 0.484 0.00 0.00 -0.273 OA ATOM 4 N PRO A 2 1.030 -3.110 0.215 0.00 0.00 -0.270 N ATOM 5 CA PRO A 2 0.855 -1.839 -0.476 0.00 0.00 +0.179 C ATOM 6 CB PRO A 2 2.239 -1.508 -1.025 0.00 0.00 +0.033 C ATOM 7 CG PRO A 2 3.184 -2.182 -0.035 0.00 0.00 +0.024 C ATOM 8 CD PRO A 2 2.442 -3.456 0.339 0.00 0.00 +0.094 C BRANCH 5 9 ATOM 9 C PRO A 2 0.430 -0.725 0.461 0.00 0.00 +0.383 C ATOM 10 OXT PRO A 2 -0.654 -0.156 0.151 0.00 0.00 -0.244 OA ATOM 11 O PRO A 2 1.210 -0.507 1.429 0.00 0.00 -0.244 OA ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 N UNK A 1 -0.747 -5.440 2.236 0.00 0.00 -0.201 NA ATOM 13 H UNK A 1 -1.628 -5.137 1.839 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C UNK A 1 -0.458 -4.688 3.441 0.00 0.00 +0.176 C BRANCH 14 15 ATOM 15 C UNK A 1 0.569 -5.449 4.297 0.00 0.00 +0.380 C ATOM 16 O UNK A 1 1.691 -4.889 4.442 0.00 0.00 -0.244 OA ATOM 17 O UNK A 1 0.152 -6.547 4.765 0.00 0.00 -0.244 OA ENDBRANCH 14 15 BRANCH 14 18 ATOM 18 C UNK A 1 -1.765 -4.380 4.183 0.00 0.00 +0.034 C BRANCH 18 19 ATOM 19 C UNK A 1 -1.601 -3.478 5.415 0.00 0.00 +0.028 C BRANCH 19 23 ATOM 20 C UNK A 1 -5.307 -2.492 7.355 0.00 0.00 +0.000 A ATOM 21 C UNK A 1 -4.598 -3.630 7.741 0.00 0.00 -0.000 A ATOM 22 C UNK A 1 -3.396 -3.950 7.111 0.00 0.00 -0.004 A ATOM 23 C UNK A 1 -2.901 -3.132 6.095 0.00 0.00 -0.022 A ATOM 24 C UNK A 1 -3.610 -1.994 5.709 0.00 0.00 -0.004 A ATOM 25 C UNK A 1 -4.813 -1.674 6.339 0.00 0.00 -0.000 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 12 14 ENDBRANCH 1 12 BRANCH 1 26 ATOM 26 C UNK A 1 0.316 -6.328 0.183 0.00 0.00 +0.027 C BRANCH 26 27 ATOM 27 C UNK A 1 0.730 -7.682 0.770 0.00 0.00 +0.004 C BRANCH 27 28 ATOM 28 C UNK A 1 0.795 -8.759 -0.318 0.00 0.00 +0.021 C BRANCH 28 29 ATOM 29 C UNK A 1 1.273 -10.114 0.207 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 N UNK A 1 1.363 -11.110 -0.855 0.00 0.00 -0.131 NA ATOM 31 H UNK A 1 1.998 -11.870 -0.735 0.00 0.00 +0.000 HD ATOM 32 H UNK A 1 0.655 -11.113 -1.559 0.00 0.00 +0.000 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13 ENDMDL MODEL 543 REMARK Name = DCSD000588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ILE A 1 0.341 -2.463 2.311 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C ILE A 1 1.503 -2.858 3.244 0.00 0.00 +0.382 C ATOM 3 OXT ILE A 1 2.224 -1.894 3.631 0.00 0.00 -0.244 OA ATOM 4 O ILE A 1 1.614 -4.090 3.503 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N ILE A 1 -0.750 -3.411 2.332 0.00 0.00 -0.121 NA ATOM 6 H1 ILE A 1 -1.645 -3.125 1.978 0.00 0.00 +0.000 HD ATOM 7 H2 ILE A 1 -0.547 -4.379 2.503 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB ILE A 1 -0.137 -1.018 2.588 0.00 0.00 +0.029 C ATOM 9 CG2 ILE A 1 -0.572 -0.830 4.050 0.00 0.00 +0.002 C BRANCH 8 10 ATOM 10 CG1 ILE A 1 -1.283 -0.559 1.660 0.00 0.00 +0.002 C ATOM 11 CD1 ILE A 1 -0.926 -0.587 0.181 0.00 0.00 +0.000 C ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 544 REMARK Name = DCSD000589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 1 1.149 -3.596 1.935 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LEU A 1 0.183 -4.713 2.363 0.00 0.00 +0.382 C ATOM 3 OXT LEU A 1 0.311 -5.130 3.548 0.00 0.00 -0.244 OA ATOM 4 O LEU A 1 -0.637 -5.071 1.469 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LEU A 1 2.030 -4.078 0.892 0.00 0.00 -0.121 NA ATOM 6 H1 LEU A 1 2.486 -3.409 0.300 0.00 0.00 +0.000 HD ATOM 7 H2 LEU A 1 2.322 -5.037 0.913 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB LEU A 1 0.418 -2.332 1.462 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 CG LEU A 1 1.284 -1.056 1.414 0.00 0.00 +0.002 C ATOM 10 CD2 LEU A 1 0.514 0.153 0.881 0.00 0.00 +0.000 C ATOM 11 CD1 LEU A 1 1.825 -0.748 2.813 0.00 0.00 +0.000 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 545 REMARK Name = DCSD000590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LYS A 1 2.383 -0.513 -1.403 0.00 0.00 -0.051 C ENDROOT BRANCH 1 2 ATOM 2 C LYS A 1 2.897 0.928 -1.572 0.00 0.00 +0.382 C ATOM 3 OXT LYS A 1 3.294 1.511 -0.524 0.00 0.00 -0.244 OA ATOM 4 O LYS A 1 2.851 1.363 -2.759 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LYS A 1 3.247 -1.432 -2.109 0.00 0.00 -0.121 NA ATOM 6 H1 LYS A 1 4.226 -1.221 -2.177 0.00 0.00 +0.367 HD ATOM 7 H2 LYS A 1 2.898 -2.346 -2.336 0.00 0.00 -0.244 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB LYS A 1 0.923 -0.688 -1.838 0.00 0.00 -0.459 C BRANCH 8 9 ATOM 9 CG LYS A 1 -0.036 0.232 -1.071 0.00 0.00 +0.266 C BRANCH 9 10 ATOM 10 CD LYS A 1 -1.474 0.074 -1.574 0.00 0.00 +0.371 C BRANCH 10 11 ATOM 11 CE LYS A 1 -2.464 0.932 -0.792 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 NZ LYS A 1 -3.817 0.767 -1.248 0.00 0.00 -0.131 NA ATOM 13 HZ1 LYS A 1 -4.577 0.940 -0.607 0.00 0.00 +0.000 HD ATOM 14 HZ2 LYS A 1 -3.997 0.684 -2.236 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 7 ENDMDL MODEL 546 REMARK Name = DCSD000591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.669 -5.713 -1.901 0.00 0.00 +0.036 A ATOM 2 C LIG 1 -1.025 -4.508 -1.304 0.00 0.00 +0.156 A ATOM 3 F LIG 1 -2.172 -3.908 -1.654 0.00 0.00 -0.203 F ATOM 4 C LIG 1 -0.190 -3.937 -0.350 0.00 0.00 +0.105 A ATOM 5 C LIG 1 1.004 -4.570 0.010 0.00 0.00 +0.171 A ATOM 6 F LIG 1 1.757 -3.955 0.934 0.00 0.00 -0.201 F ATOM 7 C LIG 1 1.383 -5.787 -0.583 0.00 0.00 +0.092 A ATOM 8 N LIG 1 2.601 -6.431 -0.213 0.00 0.00 -0.324 N ATOM 9 C LIG 1 2.985 -7.533 -0.760 0.00 0.00 +0.086 C ATOM 10 C LIG 1 2.198 -8.222 -1.821 0.00 0.00 +0.136 C ATOM 11 C LIG 1 0.875 -7.625 -2.186 0.00 0.00 +0.205 C ATOM 12 O LIG 1 0.111 -8.159 -2.983 0.00 0.00 -0.286 OA ATOM 13 C LIG 1 0.529 -6.348 -1.542 0.00 0.00 +0.059 A ENDROOT BRANCH 4 14 ATOM 14 N LIG 1 -0.548 -2.725 0.251 0.00 0.00 -0.301 N ATOM 15 C LIG 1 -1.346 -1.748 -0.499 0.00 0.00 +0.108 C ATOM 16 C LIG 1 -1.190 -0.345 0.108 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -1.491 -0.363 1.543 0.00 0.00 -0.216 NA ATOM 18 H LIG 1 -2.454 -0.670 1.683 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -0.589 -1.277 2.241 0.00 0.00 +0.110 C ATOM 20 C LIG 1 -2.119 0.647 -0.588 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -0.721 -2.703 1.709 0.00 0.00 +0.110 C ENDBRANCH 4 14 BRANCH 10 22 ATOM 22 C LIG 1 1.990 -9.663 -1.393 0.00 0.00 +0.392 C ATOM 23 O LIG 1 2.551 -10.521 -2.131 0.00 0.00 -0.240 OA ATOM 24 O LIG 1 1.284 -9.822 -0.359 0.00 0.00 -0.240 OA ENDBRANCH 10 22 BRANCH 8 25 ATOM 25 C LIG 1 3.469 -5.825 0.834 0.00 0.00 +0.106 C ATOM 26 C LIG 1 4.303 -4.723 0.215 0.00 0.00 +0.026 C ENDBRANCH 8 25 TORSDOF 3 ENDMDL MODEL 547 REMARK Name = DCSD000592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.612 2.032 -5.182 0.00 0.00 +0.108 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.133 2.369 -7.396 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.678 3.441 -6.629 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -0.519 3.333 -5.921 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -1.261 2.153 -5.981 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -0.805 1.081 -6.749 0.00 0.00 -0.004 A ATOM 7 C LIG 1 0.392 1.189 -7.457 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -3.573 1.065 -5.940 0.00 0.00 -0.011 A ATOM 9 C LIG 1 -4.032 -0.094 -5.314 0.00 0.00 -0.004 A ATOM 10 C LIG 1 -4.891 -0.960 -5.991 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -5.292 -0.666 -7.294 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -4.834 0.493 -7.920 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -3.974 1.359 -7.243 0.00 0.00 -0.004 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 -3.359 3.430 -5.099 0.00 0.00 +0.233 C ATOM 15 O LIG 1 -3.249 4.235 -6.037 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 -4.173 3.743 -4.005 0.00 0.00 -0.276 N ATOM 17 C LIG 1 -4.972 2.818 -3.210 0.00 0.00 +0.115 C ATOM 18 C LIG 1 -4.337 5.146 -3.635 0.00 0.00 +0.115 C ENDBRANCH 1 14 BRANCH 1 19 ATOM 19 C LIG 1 -2.187 1.503 -3.761 0.00 0.00 +0.034 C BRANCH 19 20 ATOM 20 C LIG 1 -1.158 2.348 -2.993 0.00 0.00 +0.073 C BRANCH 20 21 ATOM 21 N LIG 1 -0.848 1.713 -1.712 0.00 0.00 -0.273 NA ATOM 22 C LIG 1 -0.364 2.708 -0.749 0.00 0.00 +0.075 C ATOM 23 C LIG 1 -0.079 2.076 0.620 0.00 0.00 +0.052 C ATOM 24 C LIG 1 0.889 0.872 0.547 0.00 0.00 +0.148 C ATOM 25 C LIG 1 0.405 -0.081 -0.568 0.00 0.00 +0.052 C ATOM 26 C LIG 1 0.131 0.636 -1.895 0.00 0.00 +0.075 C BRANCH 24 27 ATOM 27 C LIG 1 1.046 0.227 1.925 0.00 0.00 +0.005 A ATOM 28 C LIG 1 1.476 0.993 3.008 0.00 0.00 -0.001 A ATOM 29 C LIG 1 1.618 0.405 4.265 0.00 0.00 +0.011 A ATOM 30 C LIG 1 1.331 -0.949 4.439 0.00 0.00 +0.058 A ATOM 31 CL LIG 1 1.506 -1.674 5.989 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 0.901 -1.715 3.355 0.00 0.00 +0.011 A ATOM 33 C LIG 1 0.759 -1.127 2.098 0.00 0.00 -0.001 A ENDBRANCH 24 27 BRANCH 24 34 ATOM 34 O LIG 1 2.200 1.335 0.190 0.00 0.00 -0.221 OA ATOM 35 H LIG 1 2.776 0.554 0.173 0.00 0.00 +0.000 HD ENDBRANCH 24 34 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 8 ENDMDL MODEL 548 REMARK Name = DCSD000593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.941 0.858 -0.693 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -2.282 1.343 0.423 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -1.033 0.973 0.781 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 -0.403 0.074 -0.017 0.00 0.00 +0.077 A ATOM 5 C LIG 1 0.960 -0.328 0.385 0.00 0.00 +0.009 C ATOM 6 C LIG 1 1.062 -0.927 1.580 0.00 0.00 -0.039 C ATOM 7 C LIG 1 2.359 -1.494 2.099 0.00 0.00 +0.044 C ATOM 8 C LIG 1 2.172 -2.953 2.517 0.00 0.00 +0.101 C ATOM 9 N LIG 1 1.029 -3.103 3.422 0.00 0.00 -0.245 N ATOM 10 C LIG 1 -0.248 -2.580 2.914 0.00 0.00 +0.101 C ATOM 11 C LIG 1 1.177 -3.750 4.652 0.00 0.00 +0.405 C ATOM 12 O LIG 1 2.243 -4.188 5.080 0.00 0.00 -0.226 OA ATOM 13 C LIG 1 -0.117 -1.113 2.502 0.00 0.00 +0.044 C ATOM 14 C LIG 1 2.166 -0.179 -0.474 0.00 0.00 -0.003 A ATOM 15 C LIG 1 2.161 -0.412 -1.868 0.00 0.00 -0.021 A ATOM 16 C LIG 1 0.965 -0.838 -2.702 0.00 0.00 +0.031 C ATOM 17 C LIG 1 -0.237 -1.471 -2.002 0.00 0.00 +0.033 C ATOM 18 C LIG 1 3.353 -0.195 -2.596 0.00 0.00 +0.007 A ATOM 19 C LIG 1 4.524 0.234 -1.976 0.00 0.00 +0.057 A ATOM 20 CL LIG 1 5.957 0.459 -2.899 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 4.527 0.471 -0.611 0.00 0.00 +0.011 A ATOM 22 C LIG 1 3.361 0.275 0.129 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -0.981 -0.474 -1.161 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -2.275 -0.064 -1.492 0.00 0.00 -0.001 A ENDROOT BRANCH 11 25 ATOM 25 O LIG 1 -0.002 -3.848 5.342 0.00 0.00 -0.434 OA BRANCH 25 26 ATOM 26 C LIG 1 0.065 -4.500 6.616 0.00 0.00 +0.210 C ATOM 27 C LIG 1 -1.317 -4.519 7.233 0.00 0.00 +0.051 C ENDBRANCH 25 26 ENDBRANCH 11 25 TORSDOF 2 ENDMDL MODEL 549 REMARK Name = DCSD000594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.718 -0.379 -0.226 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.309 -0.326 1.257 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 -2.368 0.828 1.773 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -1.973 -1.421 1.788 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -3.918 -1.172 -0.379 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 -4.596 -1.170 0.361 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -4.143 -1.538 -1.286 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -1.600 -0.888 -1.145 0.00 0.00 +0.032 C BRANCH 8 9 ATOM 9 C LIG 1 -0.327 -0.036 -1.046 0.00 0.00 +0.023 C BRANCH 9 10 ATOM 10 C LIG 1 0.805 -0.575 -1.916 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 N LIG 1 2.004 0.208 -1.802 0.00 0.00 -0.131 NA ATOM 12 H LIG 1 2.896 -0.227 -1.979 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 1.933 1.213 -1.750 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 6 ENDMDL MODEL 550 REMARK Name = DCSD000595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.586 -0.624 3.159 0.00 0.00 +0.000 A ATOM 2 C LIG 1 4.305 0.572 2.499 0.00 0.00 +0.000 A ATOM 3 C LIG 1 3.578 0.558 1.309 0.00 0.00 +0.000 A ATOM 4 C LIG 1 3.130 -0.652 0.779 0.00 0.00 +0.000 A ATOM 5 C LIG 1 3.410 -1.848 1.439 0.00 0.00 +0.000 A ATOM 6 C LIG 1 4.138 -1.834 2.629 0.00 0.00 +0.000 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 7.492 -0.700 5.489 0.00 0.00 +0.000 A ATOM 8 C LIG 1 6.730 -0.710 4.321 0.00 0.00 +0.000 A ATOM 9 C LIG 1 5.340 -0.610 4.393 0.00 0.00 +0.000 A ATOM 10 C LIG 1 4.713 -0.499 5.634 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.474 -0.489 6.802 0.00 0.00 +0.000 A ATOM 12 C LIG 1 6.864 -0.589 6.730 0.00 0.00 +0.000 A BRANCH 10 13 ATOM 13 C LIG 1 3.274 -0.393 5.751 0.00 0.00 -0.200 A ATOM 14 N LIG 1 2.648 0.272 6.756 0.00 0.00 -0.200 N ATOM 15 H LIG 1 3.029 0.777 7.548 0.00 0.00 +0.000 HD ATOM 16 N LIG 1 1.320 0.195 6.593 0.00 0.00 -0.200 NA ATOM 17 N LIG 1 1.151 -0.519 5.487 0.00 0.00 -0.200 NA ATOM 18 N LIG 1 2.362 -0.893 4.950 0.00 0.00 -0.200 NA ENDBRANCH 10 13 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 2.348 -0.667 -0.500 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 N LIG 1 0.983 -0.196 -0.232 0.00 0.00 +0.000 N ATOM 21 C LIG 1 0.045 -0.913 0.680 0.00 0.00 +0.000 C ATOM 22 N LIG 1 -1.264 -0.199 0.606 0.00 0.00 +0.000 NA ATOM 23 C LIG 1 -1.042 0.772 -0.223 0.00 0.00 +0.000 C ATOM 24 CL LIG 1 -2.188 1.908 -0.696 0.00 0.00 +0.000 Cl ATOM 25 C LIG 1 0.346 0.788 -0.735 0.00 0.00 +0.000 C BRANCH 21 26 ATOM 26 C LIG 1 -0.138 -2.351 0.227 0.00 0.00 +0.000 C BRANCH 26 27 ATOM 27 C LIG 1 -1.106 -3.108 1.137 0.00 0.00 +0.000 C BRANCH 27 28 ATOM 28 C LIG 1 -1.262 -4.563 0.697 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -2.198 -5.327 1.620 0.00 0.00 +0.000 C ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 BRANCH 25 30 ATOM 30 C LIG 1 0.890 1.750 -1.718 0.00 0.00 +0.000 C BRANCH 30 31 ATOM 31 O LIG 1 0.710 1.264 -3.042 0.00 0.00 +0.000 OA ATOM 32 H LIG 1 1.084 1.933 -3.639 0.00 0.00 +0.000 HD ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 9 ENDMDL MODEL 551 REMARK Name = DCSD000597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PRO A 1 0.419 -0.203 -0.794 0.00 0.00 +0.176 C ATOM 2 N PRO A 1 0.827 0.776 0.212 0.00 0.00 -0.208 NA ATOM 3 H PRO A 1 0.309 1.646 0.079 0.00 0.00 +0.000 HD ATOM 4 CD PRO A 1 0.439 0.223 1.506 0.00 0.00 +0.089 C ATOM 5 CG PRO A 1 -0.906 -0.405 1.207 0.00 0.00 +0.021 C ATOM 6 CB PRO A 1 -0.707 -1.014 -0.172 0.00 0.00 +0.030 C ENDROOT BRANCH 1 7 ATOM 7 C PRO A 1 -0.072 0.622 -1.960 0.00 0.00 +0.380 C ATOM 8 OXT PRO A 1 0.557 0.440 -3.041 0.00 0.00 -0.244 OA ATOM 9 O PRO A 1 -1.046 1.386 -1.709 0.00 0.00 -0.244 OA ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 552 REMARK Name = DCSD000598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA SER A 1 -0.442 -0.700 -2.004 0.00 0.00 +0.227 C ENDROOT BRANCH 1 2 ATOM 2 C SER A 1 -0.150 -0.461 -3.497 0.00 0.00 +0.385 C ATOM 3 OXT SER A 1 -1.122 -0.073 -4.203 0.00 0.00 -0.244 OA ATOM 4 O SER A 1 1.043 -0.699 -3.846 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N SER A 1 -0.304 -2.098 -1.656 0.00 0.00 -0.118 NA ATOM 6 H1 SER A 1 -0.204 -2.346 -0.689 0.00 0.00 +0.000 HD ATOM 7 H2 SER A 1 -0.512 -2.791 -2.350 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB SER A 1 0.347 0.167 -1.025 0.00 0.00 +0.212 C BRANCH 8 9 ATOM 9 OG SER A 1 0.110 1.551 -1.254 0.00 0.00 -0.218 OA ATOM 10 H SER A 1 -0.842 1.694 -1.131 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 553 REMARK Name = DCSD000599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -0.237 0.433 -5.772 0.00 0.00 +0.040 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 -0.817 0.304 -4.360 0.00 0.00 +0.089 C BRANCH 2 3 ATOM 3 C UNK 1 0.254 0.016 -3.321 0.00 0.00 +0.241 C ATOM 4 O UNK 1 1.446 -0.100 -3.595 0.00 0.00 -0.273 OA ATOM 5 N UNK 1 -0.286 -0.098 -2.049 0.00 0.00 -0.205 N ATOM 6 H UNK 1 -1.289 0.016 -1.932 0.00 0.00 +0.000 HD BRANCH 5 7 ATOM 7 C UNK 1 0.522 -0.373 -0.884 0.00 0.00 +0.115 C ATOM 8 C UNK 1 0.846 -1.825 -0.784 0.00 0.00 +0.025 C ENDBRANCH 5 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C UNK 1 -1.297 0.652 -6.859 0.00 0.00 +0.195 C BRANCH 9 10 ATOM 10 N UNK 1 -2.136 -0.519 -6.996 0.00 0.00 -0.121 NA ATOM 11 H UNK 1 -3.027 -0.424 -7.447 0.00 0.00 +0.000 HD ATOM 12 H UNK 1 -1.734 -1.423 -6.829 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C UNK 1 -2.110 1.955 -6.727 0.00 0.00 +0.382 C ATOM 14 O UNK 1 -3.278 1.924 -7.207 0.00 0.00 -0.244 OA ATOM 15 O UNK 1 -1.525 2.900 -6.125 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 6 ENDMDL MODEL 554 REMARK Name = DCSD000600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA THR A 1 -1.840 2.083 0.299 0.00 0.00 +0.224 C ENDROOT BRANCH 1 2 ATOM 2 C THR A 1 -2.431 3.211 1.170 0.00 0.00 +0.384 C ATOM 3 OXT THR A 1 -1.633 3.678 2.035 0.00 0.00 -0.244 OA ATOM 4 O THR A 1 -3.621 3.550 0.924 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N THR A 1 -2.544 1.995 -0.963 0.00 0.00 -0.118 NA ATOM 6 H1 THR A 1 -2.115 1.497 -1.720 0.00 0.00 +0.000 HD ATOM 7 H2 THR A 1 -3.514 2.251 -0.992 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB THR A 1 -0.319 2.152 0.087 0.00 0.00 +0.180 C ATOM 9 CG2 THR A 1 0.122 3.454 -0.575 0.00 0.00 +0.038 C BRANCH 8 10 ATOM 10 OG1 THR A 1 0.345 2.028 1.344 0.00 0.00 -0.221 OA ATOM 11 HG1 THR A 1 0.041 1.194 1.734 0.00 0.00 +0.000 HD ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 555 REMARK Name = DCSD000601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.150 -2.168 4.785 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.107 -2.189 6.179 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.669 -1.142 6.910 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.274 -0.074 6.247 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.317 -0.054 4.852 0.00 0.00 +0.000 A ENDBRANCH 4 7 TORSDOF 1 ENDMDL MODEL 556 REMARK Name = DCSD000602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA VAL A 1 -2.300 1.391 -1.022 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C VAL A 1 -3.455 1.645 -0.028 0.00 0.00 +0.382 C ATOM 3 OXT VAL A 1 -4.401 0.807 -0.078 0.00 0.00 -0.244 OA ATOM 4 O VAL A 1 -3.345 2.671 0.702 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N VAL A 1 -2.245 0.004 -1.433 0.00 0.00 -0.121 NA ATOM 6 H1 VAL A 1 -3.096 -0.526 -1.454 0.00 0.00 +0.000 HD ATOM 7 H2 VAL A 1 -1.411 -0.334 -1.875 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB VAL A 1 -0.914 1.905 -0.570 0.00 0.00 +0.029 C ATOM 9 CG2 VAL A 1 0.017 2.133 -1.766 0.00 0.00 +0.002 C ATOM 10 CG1 VAL A 1 -0.237 0.974 0.442 0.00 0.00 +0.002 C ENDBRANCH 1 8 TORSDOF 3 ENDMDL MODEL 557 REMARK Name = DCSD000604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.124 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.364 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.226 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.125 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.226 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.093 S ATOM 8 O LIG 1 -1.186 1.243 1.935 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 -0.148 0.599 4.139 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 -1.649 -1.097 2.908 0.00 0.00 +0.039 NA ATOM 11 H LIG 1 -2.493 -1.090 2.324 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.786 -1.530 3.830 0.00 0.00 +0.000 HD ENDBRANCH 7 10 ENDBRANCH 5 7 BRANCH 2 13 ATOM 13 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.136 C BRANCH 13 14 ATOM 14 N LIG 1 3.737 -3.514 -0.705 0.00 0.00 -0.126 NA ATOM 15 H LIG 1 2.833 -3.628 -1.133 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 4.466 -4.188 -0.863 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 2 13 TORSDOF 4 ENDMDL MODEL 558 REMARK Name = DCSD000605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.058 -0.349 -4.101 0.00 0.00 +0.000 C ATOM 2 C LIG 1 1.798 -1.234 -3.199 0.00 0.00 +0.000 C ATOM 3 O LIG 1 1.688 -0.745 -1.925 0.00 0.00 +0.000 OA ATOM 4 C LIG 1 0.876 0.445 -1.922 0.00 0.00 -1.000 C ATOM 5 O LIG 1 2.411 -2.234 -3.529 0.00 0.00 +0.000 OA ATOM 6 C LIG 1 0.531 0.615 -3.349 0.00 0.00 +0.000 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.965 -0.518 -5.445 0.00 0.00 +0.000 OA ATOM 8 H LIG 1 1.447 -1.310 -5.732 0.00 0.00 -1.000 HD ENDBRANCH 1 7 BRANCH 6 9 ATOM 9 O LIG 1 -0.212 1.668 -3.793 0.00 0.00 +0.000 OA ATOM 10 H LIG 1 -0.318 1.632 -4.755 0.00 0.00 -1.000 HD ENDBRANCH 6 9 BRANCH 4 11 ATOM 11 C LIG 1 -0.327 0.213 -1.021 0.00 0.00 -1.000 C BRANCH 11 12 ATOM 12 O LIG 1 -1.029 -0.943 -1.478 0.00 0.00 +0.000 OA ATOM 13 H LIG 1 -1.304 -0.755 -2.388 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 0.096 -0.024 0.423 0.00 0.00 -1.000 C BRANCH 14 15 ATOM 15 O LIG 1 -1.023 0.198 1.275 0.00 0.00 +0.000 OA ATOM 16 H LIG 1 -0.718 0.039 2.182 0.00 0.00 -1.000 HD ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 4 11 TORSDOF 6 ENDMDL MODEL 559 REMARK Name = DCSD000606 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ASN A 1 1.134 -1.787 -0.510 0.00 0.00 +0.203 C ENDROOT BRANCH 1 2 ATOM 2 N ASN A 1 0.094 -2.361 -1.337 0.00 0.00 -0.120 NA ATOM 3 H1 ASN A 1 0.346 -2.748 -2.227 0.00 0.00 +0.000 HD ATOM 4 H2 ASN A 1 -0.803 -2.543 -0.926 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C ASN A 1 2.223 -1.162 -1.404 0.00 0.00 +0.382 C ATOM 6 OXT ASN A 1 3.351 -1.732 -1.328 0.00 0.00 -0.244 OA ATOM 7 O ASN A 1 1.875 -0.172 -2.105 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB ASN A 1 0.508 -0.831 0.506 0.00 0.00 +0.119 C BRANCH 8 9 ATOM 9 CG ASN A 1 1.511 -0.263 1.495 0.00 0.00 +0.263 C ATOM 10 OD1 ASN A 1 2.702 -0.559 1.510 0.00 0.00 -0.272 OA ATOM 11 ND2 ASN A 1 0.930 0.614 2.386 0.00 0.00 -0.088 N ATOM 12 HD21 ASN A 1 1.462 1.082 3.113 0.00 0.00 +0.000 HD ATOM 13 HD22 ASN A 1 -0.062 0.821 2.341 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 560 REMARK Name = DCSD000607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.001 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.276 C BRANCH 7 8 ATOM 8 C LIG 1 2.437 0.155 4.725 0.00 0.00 +0.399 C ATOM 9 O LIG 1 3.401 -0.076 5.510 0.00 0.00 -0.242 OA ATOM 10 O LIG 1 1.968 1.263 4.340 0.00 0.00 -0.242 OA ENDBRANCH 7 8 BRANCH 7 11 ATOM 11 O LIG 1 0.405 -1.148 4.641 0.00 0.00 -0.206 OA ATOM 12 H LIG 1 -0.027 -0.350 4.304 0.00 0.00 +0.000 HD ENDBRANCH 7 11 ENDBRANCH 4 7 TORSDOF 3 ENDMDL MODEL 561 REMARK Name = DCSD000608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.303 0.612 1.701 0.00 0.00 +0.041 C ATOM 2 C LIG 1 -0.917 -0.763 1.230 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -0.015 -0.668 0.038 0.00 0.00 +0.102 C ATOM 4 N LIG 1 0.518 -1.645 -0.637 0.00 0.00 -0.210 NA ATOM 5 C LIG 1 1.247 -0.982 -1.616 0.00 0.00 +0.246 C ATOM 6 N LIG 1 1.214 0.324 -1.609 0.00 0.00 -0.210 NA ATOM 7 C LIG 1 0.402 0.604 -0.548 0.00 0.00 +0.102 C ATOM 8 C LIG 1 -0.019 1.755 -0.025 0.00 0.00 +0.021 C ATOM 9 C LIG 1 -0.894 1.759 1.129 0.00 0.00 +0.005 C ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 1.954 -1.712 -2.528 0.00 0.00 -0.106 N ATOM 11 H LIG 1 1.921 -2.724 -2.456 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 2.710 -1.159 -3.540 0.00 0.00 +0.428 C ATOM 13 O LIG 1 2.854 0.039 -3.763 0.00 0.00 -0.224 OA BRANCH 12 14 ATOM 14 O LIG 1 3.288 -2.157 -4.275 0.00 0.00 -0.429 OA ATOM 15 C LIG 1 4.109 -1.732 -5.369 0.00 0.00 +0.257 C ENDBRANCH 12 14 ENDBRANCH 5 10 BRANCH 1 16 ATOM 16 C LIG 1 -2.188 0.717 2.864 0.00 0.00 +0.196 C ATOM 17 O LIG 1 -3.304 0.200 2.850 0.00 0.00 -0.287 OA BRANCH 16 21 ATOM 18 C LIG 1 -0.818 2.781 6.349 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -2.178 2.764 6.038 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -2.625 2.090 4.901 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -1.712 1.434 4.075 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -0.352 1.452 4.386 0.00 0.00 +0.003 A ATOM 23 C LIG 1 0.095 2.125 5.523 0.00 0.00 +0.000 A ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 4 ENDMDL MODEL 562 REMARK Name = DCSD000609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.136 -4.667 4.606 0.00 0.00 +0.314 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.414 -4.369 3.156 0.00 0.00 +0.362 C ATOM 3 O LIG 1 2.203 -4.984 2.452 0.00 0.00 -0.246 OA BRANCH 2 4 ATOM 4 O LIG 1 0.646 -3.307 2.757 0.00 0.00 -0.444 OA BRANCH 4 5 ATOM 5 C LIG 1 0.800 -2.906 1.401 0.00 0.00 +0.226 C BRANCH 5 6 ATOM 6 C LIG 1 -0.111 -1.726 1.118 0.00 0.00 +0.120 C BRANCH 6 7 ATOM 7 N LIG 1 0.070 -1.287 -0.265 0.00 0.00 -0.267 NA ATOM 8 C LIG 1 -0.658 -2.165 -1.180 0.00 0.00 +0.090 C ATOM 9 C LIG 1 -0.373 0.098 -0.424 0.00 0.00 +0.090 C ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 O LIG 1 1.914 -5.780 5.000 0.00 0.00 -0.464 OA BRANCH 10 12 ATOM 11 C LIG 1 1.487 -5.277 7.306 0.00 0.00 +0.038 A ATOM 12 C LIG 1 2.295 -5.841 6.319 0.00 0.00 +0.139 A ATOM 13 C LIG 1 3.490 -6.468 6.671 0.00 0.00 +0.038 A ATOM 14 C LIG 1 3.877 -6.531 8.009 0.00 0.00 +0.015 A ATOM 15 C LIG 1 3.069 -5.967 8.996 0.00 0.00 +0.058 A ATOM 16 CL LIG 1 3.546 -6.045 10.648 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 1.874 -5.339 8.644 0.00 0.00 +0.015 A ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 563 REMARK Name = DCSD000611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.450 -1.208 -0.459 0.00 0.00 +0.030 C ATOM 2 C LIG 1 -1.938 -1.236 -0.689 0.00 0.00 -0.030 C ATOM 3 C LIG 1 -1.012 -2.223 -0.162 0.00 0.00 -0.025 C ATOM 4 C LIG 1 0.555 -2.054 -0.584 0.00 0.00 +0.016 C ATOM 5 C LIG 1 1.008 -0.549 -0.723 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -0.035 0.346 -1.583 0.00 0.00 +0.028 C ATOM 7 C LIG 1 -0.044 1.899 -1.333 0.00 0.00 +0.016 C ATOM 8 C LIG 1 0.012 2.443 0.232 0.00 0.00 +0.037 C ATOM 9 C LIG 1 0.911 3.757 0.154 0.00 0.00 +0.186 C ATOM 10 C LIG 1 1.681 3.510 -1.069 0.00 0.00 +0.047 C ATOM 11 C LIG 1 0.691 1.364 0.962 0.00 0.00 +0.003 C ATOM 12 C LIG 1 -1.419 2.689 0.786 0.00 0.00 +0.004 C ATOM 13 C LIG 1 1.173 2.538 -1.866 0.00 0.00 +0.000 C ATOM 14 C LIG 1 1.103 0.134 0.573 0.00 0.00 -0.004 C ATOM 15 C LIG 1 1.306 -2.769 0.502 0.00 0.00 +0.012 C ATOM 16 C LIG 1 0.907 -3.505 1.593 0.00 0.00 +0.070 C ATOM 17 C LIG 1 -0.496 -3.698 1.887 0.00 0.00 +0.173 C ATOM 18 O LIG 1 -0.954 -4.345 2.812 0.00 0.00 -0.291 OA ATOM 19 C LIG 1 0.751 -2.803 -1.947 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -1.265 -2.984 0.881 0.00 0.00 +0.033 C ATOM 21 C LIG 1 -1.344 -0.241 -1.265 0.00 0.00 -0.036 C ENDROOT BRANCH 9 22 ATOM 22 C LIG 1 0.130 5.035 -0.004 0.00 0.00 +0.187 C ATOM 23 O LIG 1 -0.202 5.811 0.874 0.00 0.00 -0.292 OA ATOM 24 C LIG 1 -0.357 5.500 -1.379 0.00 0.00 +0.076 C ENDBRANCH 9 22 BRANCH 9 25 ATOM 25 O LIG 1 1.757 3.921 1.275 0.00 0.00 -0.449 OA BRANCH 25 26 ATOM 26 C LIG 1 2.639 4.947 1.196 0.00 0.00 +0.318 C ATOM 27 O LIG 1 2.829 5.763 0.313 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 3.543 5.114 2.406 0.00 0.00 +0.121 C ENDBRANCH 25 26 ENDBRANCH 9 25 TORSDOF 3 ENDMDL MODEL 564 REMARK Name = DCSD000612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.307 0.504 -1.636 0.00 0.00 +0.022 A ATOM 2 C LIG 1 2.541 0.244 -2.207 0.00 0.00 +0.081 A ATOM 3 N LIG 1 3.073 0.827 -3.372 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 4.245 0.290 -3.532 0.00 0.00 +0.095 C ATOM 5 C LIG 1 4.648 -0.735 -2.476 0.00 0.00 +0.000 C ATOM 6 C LIG 1 3.419 -0.681 -1.629 0.00 0.00 +0.018 A ATOM 7 C LIG 1 3.090 -1.370 -0.477 0.00 0.00 +0.038 A ATOM 8 C LIG 1 1.847 -1.113 0.105 0.00 0.00 +0.139 A ATOM 9 C LIG 1 0.963 -0.184 -0.469 0.00 0.00 +0.038 A ENDROOT BRANCH 8 10 ATOM 10 O LIG 1 1.485 -1.772 1.242 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 2.423 -2.702 1.778 0.00 0.00 +0.253 C ENDBRANCH 8 10 BRANCH 5 12 ATOM 12 C LIG 1 4.907 -2.091 -3.106 0.00 0.00 +0.051 C BRANCH 12 13 ATOM 13 C LIG 1 6.178 -2.119 -3.951 0.00 0.00 +0.120 C BRANCH 13 14 ATOM 14 N LIG 1 7.353 -1.823 -3.180 0.00 0.00 -0.205 N ATOM 15 H LIG 1 7.647 -0.850 -3.103 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 8.108 -2.791 -2.536 0.00 0.00 +0.242 C ATOM 17 O LIG 1 7.888 -3.996 -2.533 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 9.289 -2.256 -1.794 0.00 0.00 +0.096 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 4 ENDMDL MODEL 565 REMARK Name = DCSD000613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.994 -0.697 -0.418 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.826 -1.374 -1.316 0.00 0.00 +0.005 A ATOM 3 C LIG 1 2.317 -1.892 -2.516 0.00 0.00 +0.059 A ATOM 4 C LIG 1 3.180 -2.614 -3.482 0.00 0.00 +0.216 C ATOM 5 C LIG 1 2.882 -2.730 -4.792 0.00 0.00 +0.163 C ATOM 6 N LIG 1 1.674 -2.130 -5.301 0.00 0.00 -0.181 N ATOM 7 S LIG 1 0.308 -2.354 -4.268 0.00 0.00 +0.077 S ATOM 8 O LIG 1 0.087 -3.769 -4.041 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 -0.770 -1.487 -4.702 0.00 0.00 -0.150 OA ATOM 10 C LIG 1 1.852 -0.771 -5.890 0.00 0.00 +0.140 C ATOM 11 C LIG 1 0.951 -1.711 -2.764 0.00 0.00 +0.129 A ATOM 12 C LIG 1 0.109 -1.035 -1.883 0.00 0.00 +0.020 A ATOM 13 C LIG 1 0.640 -0.527 -0.702 0.00 0.00 +0.001 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 3.729 -3.377 -5.798 0.00 0.00 +0.289 C ATOM 15 O LIG 1 4.949 -3.367 -5.659 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 2.982 -3.938 -6.823 0.00 0.00 -0.149 N ATOM 17 H LIG 1 1.970 -3.848 -6.772 0.00 0.00 +0.000 HD BRANCH 16 18 ATOM 18 C LIG 1 3.465 -4.637 -7.956 0.00 0.00 +0.186 A ATOM 19 S LIG 1 2.270 -5.209 -9.046 0.00 0.00 -0.054 S ATOM 20 C LIG 1 3.515 -5.862 -10.029 0.00 0.00 +0.029 A ATOM 21 C LIG 1 3.188 -6.576 -11.279 0.00 0.00 +0.040 C ATOM 22 C LIG 1 4.742 -5.598 -9.458 0.00 0.00 +0.103 A ATOM 23 N LIG 1 4.715 -4.896 -8.269 0.00 0.00 -0.221 NA ENDBRANCH 16 18 ENDBRANCH 5 14 BRANCH 4 24 ATOM 24 O LIG 1 4.325 -3.137 -2.909 0.00 0.00 -0.285 OA ATOM 25 H LIG 1 4.842 -3.591 -3.580 0.00 0.00 +0.000 HD ENDBRANCH 4 24 TORSDOF 3 ENDMDL MODEL 566 REMARK Name = DCSD000614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.931 0.911 2.655 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -2.757 -0.212 2.733 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -3.801 -0.340 3.735 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -4.567 -1.433 3.772 0.00 0.00 +0.082 A ATOM 5 C LIG 1 -4.391 -2.542 2.816 0.00 0.00 +0.346 A ATOM 6 O LIG 1 -3.386 -2.398 1.865 0.00 0.00 -0.421 OA ATOM 7 O LIG 1 -5.102 -3.540 2.863 0.00 0.00 -0.244 OA ATOM 8 C LIG 1 -2.573 -1.247 1.819 0.00 0.00 +0.152 A ATOM 9 C LIG 1 -1.590 -1.188 0.833 0.00 0.00 +0.080 A ATOM 10 C LIG 1 -0.771 -0.063 0.762 0.00 0.00 +0.199 A ATOM 11 C LIG 1 -0.941 0.984 1.671 0.00 0.00 +0.042 A ENDROOT BRANCH 10 12 ATOM 12 O LIG 1 0.195 0.015 -0.193 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 0.679 0.853 -0.114 0.00 0.00 +0.000 HD ENDBRANCH 10 12 TORSDOF 1 ENDMDL MODEL 567 REMARK Name = DCSD000615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.744 1.434 0.737 0.00 0.00 +0.200 C ATOM 2 N LIG 1 0.766 0.746 1.456 0.00 0.00 -0.219 NA ATOM 3 C LIG 1 0.089 0.126 0.547 0.00 0.00 +0.143 C ATOM 4 C LIG 1 -1.073 -0.774 0.601 0.00 0.00 +0.139 C ATOM 5 S LIG 1 -1.698 -1.107 2.110 0.00 0.00 -0.028 S ATOM 6 N LIG 1 -1.526 -1.251 -0.610 0.00 0.00 -0.215 NA ATOM 7 C LIG 1 -0.906 -0.880 -1.700 0.00 0.00 +0.201 C ATOM 8 N LIG 1 0.191 -0.039 -1.833 0.00 0.00 -0.203 NA ATOM 9 C LIG 1 0.679 0.453 -0.749 0.00 0.00 +0.185 C ATOM 10 N LIG 1 1.734 1.294 -0.559 0.00 0.00 -0.203 NA ENDROOT TORSDOF 0 ENDMDL MODEL 568 REMARK Name = DCSD000616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.910 0.949 0.360 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 S LIG 1 2.100 1.560 -1.286 0.00 0.00 +0.000 S ATOM 3 O LIG 1 2.674 0.420 -1.999 0.00 0.00 -0.330 OA ATOM 4 O LIG 1 3.001 2.699 -1.116 0.00 0.00 -0.330 OA ATOM 5 O LIG 1 0.733 1.906 -1.672 0.00 0.00 -0.330 OA ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 0.990 -0.258 0.389 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 S LIG 1 0.835 -0.898 2.079 0.00 0.00 +0.000 S ATOM 8 H LIG 1 0.004 -1.905 1.775 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 3 ENDMDL MODEL 569 REMARK Name = DCSD000617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.970 0.097 0.059 0.00 0.00 +0.011 N ATOM 2 H LIG 1 1.324 0.556 0.897 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.893 -0.098 -0.972 0.00 0.00 +0.544 C ATOM 4 N LIG 1 1.461 -0.733 -2.136 0.00 0.00 +0.136 N ATOM 5 H LIG 1 0.491 -1.017 -2.253 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 2.104 -0.927 -2.900 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 N LIG 1 3.231 0.266 -0.877 0.00 0.00 +0.136 N ATOM 8 H LIG 1 3.877 0.068 -1.639 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.632 0.660 -0.032 0.00 0.00 +0.000 HD ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 -0.384 -0.286 0.052 0.00 0.00 +0.474 C ATOM 11 N LIG 1 -0.809 -1.429 -0.634 0.00 0.00 +0.129 N ATOM 12 H LIG 1 -1.778 -1.736 -0.614 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -0.158 -2.042 -1.116 0.00 0.00 +0.000 HD BRANCH 10 14 ATOM 14 N LIG 1 -1.330 0.476 0.796 0.00 0.00 -0.222 N ATOM 15 C LIG 1 -2.748 0.084 0.833 0.00 0.00 +0.221 C ATOM 16 C LIG 1 -0.901 1.654 1.565 0.00 0.00 +0.221 C ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 570 REMARK Name = DCSD000618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.322 0.604 2.155 0.00 0.00 +0.120 A ATOM 2 N LIG 1 -0.209 -0.019 3.258 0.00 0.00 -0.219 N ATOM 3 H LIG 1 -0.060 0.263 4.223 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.959 -1.054 2.867 0.00 0.00 +0.182 A ATOM 5 N LIG 1 -0.915 -1.103 1.532 0.00 0.00 -0.303 N ATOM 6 C LIG 1 -1.593 -2.074 0.693 0.00 0.00 +0.133 C ATOM 7 C LIG 1 -0.125 -0.082 1.061 0.00 0.00 +0.098 A ENDROOT BRANCH 4 8 ATOM 8 S LIG 1 -1.835 -2.141 3.965 0.00 0.00 -0.011 S ATOM 9 H LIG 1 -1.470 -1.559 5.118 0.00 0.00 +0.000 HD ENDBRANCH 4 8 TORSDOF 1 ENDMDL MODEL 571 REMARK Name = DCSD000619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.109 -4.101 -5.748 0.00 0.00 +0.000 A ATOM 2 C UNK A 0 -0.840 -3.752 -4.612 0.00 0.00 +0.000 A ATOM 3 C UNK A 0 -2.078 -3.125 -4.745 0.00 0.00 +0.000 A ATOM 4 C UNK A 0 -2.586 -2.846 -6.014 0.00 0.00 +0.000 A ATOM 5 C UNK A 0 -1.855 -3.194 -7.150 0.00 0.00 +0.000 A ATOM 6 C UNK A 0 -0.617 -3.822 -7.017 0.00 0.00 +0.000 A ENDROOT BRANCH 2 7 ATOM 7 C UNK A 0 -0.299 -4.050 -3.261 0.00 0.00 +0.000 C ATOM 8 O UNK A 0 0.494 -4.977 -3.123 0.00 0.00 +0.000 OA ATOM 9 N GLU A 1 -0.730 -3.216 -2.242 0.00 0.00 +0.000 N ATOM 10 H GLU A 1 -1.338 -2.430 -2.443 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 CA GLU A 1 -0.274 -3.362 -0.877 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C GLU A 1 -1.410 -2.998 0.096 0.00 0.00 +0.000 C ATOM 13 OXT GLU A 1 -1.821 -3.965 0.802 0.00 0.00 -0.500 OA ATOM 14 O GLU A 1 -1.805 -1.800 0.079 0.00 0.00 -0.500 OA ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 CB GLU A 1 1.008 -2.552 -0.635 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 CG GLU A 1 1.633 -2.793 0.740 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 CD GLU A 1 1.992 -4.244 1.078 0.00 0.00 +0.000 C ATOM 18 OE2 GLU A 1 2.409 -4.920 0.094 0.00 0.00 -0.500 OA ATOM 19 OE1 GLU A 1 1.846 -4.590 2.283 0.00 0.00 -0.500 OA ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 20 ATOM 20 N UNK A 0 -2.369 -2.912 -8.433 0.00 0.00 +0.000 N ATOM 21 C UNK A 0 -1.871 -3.621 -9.595 0.00 0.00 +0.000 C BRANCH 20 22 ATOM 22 C UNK A 0 -3.410 -1.919 -8.604 0.00 0.00 +0.000 C BRANCH 22 23 ATOM 23 C UNK A 0 -4.782 -2.511 -8.452 0.00 0.00 +0.000 A ATOM 24 N UNK A 0 -4.954 -3.795 -8.805 0.00 0.00 +0.000 NA ATOM 25 C UNK A 0 -6.189 -4.312 -8.662 0.00 0.00 +0.000 A ATOM 26 C UNK A 0 -6.470 -5.623 -8.996 0.00 0.00 +0.000 A ATOM 27 N UNK A 0 -7.680 -6.200 -8.878 0.00 0.00 +0.000 NA ATOM 28 C UNK A 0 -8.629 -5.389 -8.396 0.00 0.00 +0.000 A ATOM 29 N UNK A 0 -8.477 -4.101 -8.037 0.00 0.00 +0.000 NA ATOM 30 C UNK A 0 -7.259 -3.562 -8.170 0.00 0.00 +0.000 A ATOM 31 N UNK A 0 -7.056 -2.285 -7.827 0.00 0.00 +0.000 NA ATOM 32 C UNK A 0 -5.822 -1.766 -7.968 0.00 0.00 +0.000 A BRANCH 26 33 ATOM 33 N UNK A 0 -5.412 -6.421 -9.504 0.00 0.00 +0.000 N ATOM 34 H UNK A 0 -5.611 -7.353 -9.793 0.00 0.00 +0.000 HD ATOM 35 H UNK A 0 -4.521 -6.001 -9.646 0.00 0.00 +0.000 HD ENDBRANCH 26 33 BRANCH 28 36 ATOM 36 N UNK A 0 -9.921 -5.939 -8.253 0.00 0.00 +0.000 N ATOM 37 H UNK A 0 -10.064 -6.905 -8.464 0.00 0.00 +0.000 HD ATOM 38 H UNK A 0 -10.646 -5.379 -7.854 0.00 0.00 +0.000 HD ENDBRANCH 28 36 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 5 20 TORSDOF 11 ENDMDL MODEL 572 REMARK Name = DCSD000620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.661 0.162 -1.904 0.00 0.00 +0.042 NA ATOM 2 H LIG 1 -2.983 -0.662 -1.399 0.00 0.00 +0.000 HD ATOM 3 H LIG 1 -2.923 0.969 -1.340 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -1.070 0.044 -0.221 0.00 0.00 +0.204 C ATOM 5 O LIG 1 -1.233 0.100 -1.630 0.00 0.00 -0.246 OA ENDBRANCH 1 5 TORSDOF 1 ENDMDL MODEL 573 REMARK Name = DCSD000621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.045 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.196 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.052 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.118 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.202 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.973 -2.190 -0.049 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 4.608 -2.561 0.585 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 4 9 ATOM 9 C LIG 1 1.775 -1.111 4.131 0.00 0.00 +0.345 C ATOM 10 O LIG 1 1.235 -0.253 4.840 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 2.423 -2.212 4.619 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 2.465 -2.358 6.043 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 4 9 BRANCH 5 13 ATOM 13 O LIG 1 -0.299 0.081 2.595 0.00 0.00 -0.286 OA ATOM 14 H LIG 1 -0.923 0.446 1.948 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 574 REMARK Name = DCSD000622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.093 0.364 2.642 0.00 0.00 +0.441 C ATOM 2 O LIG 1 -0.844 1.092 2.332 0.00 0.00 -0.223 OA ATOM 3 N LIG 1 0.806 0.476 3.810 0.00 0.00 -0.048 N ATOM 4 H LIG 1 1.575 -0.151 4.022 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 0.559 1.201 4.475 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 6 O LIG 1 0.577 -0.664 1.887 0.00 0.00 -0.428 OA ATOM 7 C LIG 1 -0.088 -0.883 0.637 0.00 0.00 +0.257 C ENDBRANCH 1 6 TORSDOF 1 ENDMDL MODEL 575 REMARK Name = DCSD000624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.341 C ATOM 8 O LIG 1 4.168 -2.256 -1.326 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 4.958 -2.759 0.777 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 6.116 -3.377 0.204 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 11 ATOM 11 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.287 OA ATOM 12 H LIG 1 -0.923 0.445 1.978 0.00 0.00 +0.000 HD ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 576 REMARK Name = DCSD000625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.823 -2.475 -1.813 0.00 0.00 +0.004 C ATOM 2 C LIG 1 -1.571 -1.552 -0.578 0.00 0.00 +0.012 C ATOM 3 C LIG 1 -0.691 -0.298 -1.008 0.00 0.00 +0.012 C ATOM 4 C LIG 1 0.904 -0.602 -1.272 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.888 0.624 -1.203 0.00 0.00 +0.011 C ATOM 6 C LIG 1 1.732 1.700 0.071 0.00 0.00 +0.022 C ATOM 7 C LIG 1 2.067 3.147 -0.582 0.00 0.00 +0.126 C ATOM 8 O LIG 1 3.337 3.478 -0.472 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 1.794 2.849 -1.994 0.00 0.00 +0.030 C ATOM 10 C LIG 1 1.224 4.308 -0.004 0.00 0.00 +0.033 C ATOM 11 C LIG 1 0.312 1.571 0.444 0.00 0.00 +0.002 C ATOM 12 C LIG 1 2.654 1.270 1.259 0.00 0.00 +0.002 C ATOM 13 C LIG 1 1.692 1.541 -2.341 0.00 0.00 -0.002 C ATOM 14 C LIG 1 1.278 -1.618 -0.274 0.00 0.00 -0.000 C ATOM 15 C LIG 1 0.546 -2.422 0.538 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -0.683 0.762 0.009 0.00 0.00 -0.004 C ATOM 17 C LIG 1 -0.865 -2.469 0.568 0.00 0.00 -0.042 C ATOM 18 C LIG 1 -1.508 -2.634 1.699 0.00 0.00 +0.029 C ATOM 19 C LIG 1 -2.775 -2.197 2.262 0.00 0.00 +0.172 C ATOM 20 O LIG 1 -3.197 -2.470 3.372 0.00 0.00 -0.291 OA ATOM 21 C LIG 1 -3.444 -1.380 1.273 0.00 0.00 +0.069 C ATOM 22 C LIG 1 -2.871 -1.133 0.046 0.00 0.00 +0.011 C ENDROOT TORSDOF 0 ENDMDL MODEL 577 REMARK Name = DCSD000626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.057 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.023 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.092 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.008 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.045 -2.229 -0.095 0.00 0.00 +0.269 C ATOM 8 O LIG 1 4.683 -3.177 0.384 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 4.318 -1.679 -1.357 0.00 0.00 -0.175 N ATOM 10 H LIG 1 3.724 -0.903 -1.639 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 5.313 -2.065 -2.290 0.00 0.00 +0.085 A ATOM 12 C LIG 1 5.455 -1.411 -3.514 0.00 0.00 +0.073 A ATOM 13 CL LIG 1 4.428 -0.096 -3.960 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.445 -1.815 -4.410 0.00 0.00 +0.014 A ATOM 15 C LIG 1 7.293 -2.873 -4.082 0.00 0.00 +0.012 A ATOM 16 C LIG 1 7.150 -3.527 -2.858 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 8.196 -4.833 -2.454 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 6.160 -3.123 -1.962 0.00 0.00 +0.029 A ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 4 19 ATOM 19 N LIG 1 1.775 -1.111 4.088 0.00 0.00 -0.128 N ATOM 20 H LIG 1 0.981 -0.742 4.568 0.00 0.00 +0.000 HD ATOM 21 H LIG 1 2.507 -1.585 4.575 0.00 0.00 +0.000 HD ENDBRANCH 4 19 BRANCH 5 22 ATOM 22 C LIG 1 -0.377 0.124 2.628 0.00 0.00 +0.343 C ATOM 23 O LIG 1 -0.329 0.644 3.749 0.00 0.00 -0.245 OA BRANCH 22 24 ATOM 24 O LIG 1 -1.508 0.046 1.864 0.00 0.00 -0.441 OA ATOM 25 C LIG 1 -2.700 0.613 2.419 0.00 0.00 +0.256 C ENDBRANCH 22 24 ENDBRANCH 5 22 TORSDOF 5 ENDMDL MODEL 578 REMARK Name = DCSD000627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.960 -1.080 -2.260 0.00 0.00 +0.096 C ATOM 2 C LIG 1 1.246 -0.060 -1.750 0.00 0.00 +0.074 C ATOM 3 C LIG 1 0.648 0.958 -2.688 0.00 0.00 +0.051 C ENDROOT BRANCH 2 4 ATOM 4 N LIG 1 0.991 0.166 -0.426 0.00 0.00 -0.133 N ATOM 5 H LIG 1 0.446 0.961 -0.176 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 1.359 -0.473 0.243 0.00 0.00 +0.000 HD ENDBRANCH 2 4 BRANCH 1 7 ATOM 7 C LIG 1 2.198 -1.266 -3.713 0.00 0.00 +0.343 C ATOM 8 O LIG 1 1.445 -0.919 -4.609 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 3.400 -1.887 -3.854 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 3.803 -2.150 -5.202 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 1 7 TORSDOF 3 ENDMDL MODEL 579 REMARK Name = DCSD000628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.153 -3.393 0.008 0.00 0.00 +0.000 A ATOM 2 C LIG 1 5.062 -2.812 0.655 0.00 0.00 +0.000 A ATOM 3 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.006 A ATOM 4 C LIG 1 4.108 -2.220 -1.484 0.00 0.00 +0.076 A ATOM 5 C LIG 1 5.199 -2.800 -2.131 0.00 0.00 +0.006 A ATOM 6 C LIG 1 6.221 -3.387 -1.385 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.799 -2.402 0.912 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.720 -1.828 1.585 0.00 0.00 -0.003 A ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.011 A ATOM 11 C LIG 1 1.886 0.287 1.651 0.00 0.00 -0.003 A ATOM 12 C LIG 1 2.965 -0.287 0.978 0.00 0.00 -0.000 A BRANCH 10 13 ATOM 13 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.094 C ATOM 14 BR LIG 1 -1.371 1.290 1.461 0.00 0.00 -0.076 Br ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 4 15 ATOM 15 C LIG 1 3.061 -1.617 -2.301 0.00 0.00 +0.341 C ATOM 16 O LIG 1 1.879 -1.976 -2.293 0.00 0.00 -0.245 OA BRANCH 15 17 ATOM 17 O LIG 1 3.554 -0.605 -3.076 0.00 0.00 -0.441 OA ATOM 18 C LIG 1 2.619 0.068 -3.926 0.00 0.00 +0.256 C ENDBRANCH 15 17 ENDBRANCH 4 15 TORSDOF 4 ENDMDL MODEL 580 REMARK Name = DCSD000629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.079 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.047 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.178 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.229 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.045 -2.231 -0.094 0.00 0.00 +0.341 C ATOM 8 O LIG 1 3.975 -2.741 -1.220 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 5.195 -2.160 0.644 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 6.375 -2.718 0.056 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 4 11 ATOM 11 O LIG 1 1.768 -1.108 4.037 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 2.866 -1.735 4.697 0.00 0.00 +0.253 C ENDBRANCH 4 11 BRANCH 5 13 ATOM 13 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.283 OA ATOM 14 H LIG 1 -0.923 0.446 1.959 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 581 REMARK Name = DCSD000630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.111 -0.351 -1.058 0.00 0.00 +0.322 C ATOM 2 O LIG 1 1.673 -1.647 -0.863 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 0.734 -2.695 -1.109 0.00 0.00 +0.181 C ATOM 4 C LIG 1 0.274 -2.663 -2.571 0.00 0.00 +0.214 C ATOM 5 C LIG 1 -0.299 -1.290 -2.927 0.00 0.00 +0.221 C ATOM 6 C LIG 1 0.648 -0.169 -2.503 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -0.741 -3.638 -2.795 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 -1.484 -3.402 -2.218 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 -0.491 -1.233 -4.342 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 0.382 -1.367 -4.741 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 -0.042 1.073 -2.629 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.581 1.763 -2.354 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -0.026 -0.185 -0.211 0.00 0.00 -0.450 OA BRANCH 13 22 ATOM 14 C LIG 1 1.899 -0.311 5.402 0.00 0.00 +0.196 C ATOM 15 O LIG 1 2.123 -0.560 4.006 0.00 0.00 -0.474 OA ATOM 16 C LIG 1 1.285 0.160 3.194 0.00 0.00 +0.147 A ATOM 17 C LIG 1 0.694 1.369 3.574 0.00 0.00 +0.103 A ATOM 18 C LIG 1 1.014 1.940 4.899 0.00 0.00 +0.183 C ATOM 19 O LIG 1 0.530 3.003 5.270 0.00 0.00 -0.291 OA ATOM 20 C LIG 1 -0.153 2.047 2.695 0.00 0.00 +0.147 A ATOM 21 C LIG 1 -0.397 1.518 1.427 0.00 0.00 +0.074 A ATOM 22 C LIG 1 0.209 0.324 1.037 0.00 0.00 +0.147 A ATOM 23 C LIG 1 1.054 -0.353 1.917 0.00 0.00 +0.074 A ATOM 24 C LIG 1 2.021 1.178 5.720 0.00 0.00 +0.117 C BRANCH 14 26 ATOM 25 C LIG 1 2.452 -2.124 7.064 0.00 0.00 +0.003 A ATOM 26 C LIG 1 2.898 -1.123 6.200 0.00 0.00 +0.021 A ATOM 27 C LIG 1 4.263 -0.872 6.069 0.00 0.00 +0.044 A ATOM 28 C LIG 1 5.184 -1.621 6.802 0.00 0.00 +0.229 A ATOM 29 C LIG 1 4.738 -2.621 7.666 0.00 0.00 +0.177 A ATOM 30 C LIG 1 3.373 -2.873 7.797 0.00 0.00 +0.040 A BRANCH 28 31 ATOM 31 O LIG 1 6.515 -1.365 6.667 0.00 0.00 -0.283 OA ATOM 32 H LIG 1 6.655 -0.645 6.033 0.00 0.00 +0.000 HD ENDBRANCH 28 31 BRANCH 29 33 ATOM 33 O LIG 1 5.627 -3.360 8.387 0.00 0.00 -0.468 OA ATOM 34 C LIG 1 6.115 -4.557 7.785 0.00 0.00 +0.253 C ENDBRANCH 29 33 ENDBRANCH 14 26 BRANCH 20 35 ATOM 35 O LIG 1 -0.759 3.224 3.019 0.00 0.00 -0.471 OA ATOM 36 C LIG 1 -2.042 3.144 3.638 0.00 0.00 +0.253 C ENDBRANCH 20 35 ENDBRANCH 13 22 ENDBRANCH 1 13 BRANCH 3 37 ATOM 37 C LIG 1 1.416 -3.999 -0.754 0.00 0.00 +0.177 C BRANCH 37 38 ATOM 38 O LIG 1 1.822 -3.953 0.605 0.00 0.00 -0.326 OA BRANCH 38 39 ATOM 39 C LIG 1 2.473 -5.162 0.993 0.00 0.00 +0.270 C ATOM 40 O LIG 1 3.821 -5.155 0.526 0.00 0.00 -0.328 OA ATOM 41 C LIG 1 4.563 -4.034 1.009 0.00 0.00 +0.151 C ATOM 42 C LIG 1 5.936 -4.083 0.344 0.00 0.00 +0.035 C ATOM 43 C LIG 1 4.659 -4.078 2.537 0.00 0.00 +0.212 C ATOM 44 C LIG 1 3.266 -4.150 3.165 0.00 0.00 +0.220 C ATOM 45 C LIG 1 2.425 -5.250 2.518 0.00 0.00 +0.241 C BRANCH 43 46 ATOM 46 O LIG 1 5.306 -2.908 3.030 0.00 0.00 -0.218 OA ATOM 47 H LIG 1 4.756 -2.155 2.763 0.00 0.00 +0.000 HD ENDBRANCH 43 46 BRANCH 44 48 ATOM 48 O LIG 1 3.410 -4.427 4.559 0.00 0.00 -0.217 OA ATOM 49 H LIG 1 2.514 -4.465 4.924 0.00 0.00 +0.000 HD ENDBRANCH 44 48 BRANCH 45 50 ATOM 50 O LIG 1 2.938 -6.513 2.940 0.00 0.00 -0.215 OA ATOM 51 H LIG 1 2.387 -7.188 2.516 0.00 0.00 +0.000 HD ENDBRANCH 45 50 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 3 37 TORSDOF 15 ENDMDL MODEL 582 REMARK Name = DCSD000631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.435 1.428 -0.628 0.00 0.00 +0.195 C ATOM 2 N LIG 1 0.062 0.554 -1.508 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 -0.131 -0.599 -0.787 0.00 0.00 +0.125 C ATOM 4 N LIG 1 0.096 -0.508 0.474 0.00 0.00 -0.255 N ATOM 5 C LIG 1 -0.560 -1.865 -1.435 0.00 0.00 +0.072 C ATOM 6 C LIG 1 0.504 0.881 0.767 0.00 0.00 +0.378 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -0.437 1.643 1.592 0.00 0.00 +0.101 N ATOM 8 O LIG 1 -1.625 1.701 1.216 0.00 0.00 +0.043 OA ATOM 9 O LIG 1 0.002 2.207 2.614 0.00 0.00 -0.575 OA ENDBRANCH 6 7 BRANCH 4 10 ATOM 10 C LIG 1 0.030 -1.534 1.525 0.00 0.00 +0.148 C BRANCH 10 11 ATOM 11 C LIG 1 1.398 -2.171 1.671 0.00 0.00 +0.207 C BRANCH 11 12 ATOM 12 O LIG 1 1.758 -2.793 0.445 0.00 0.00 -0.218 OA ATOM 13 H LIG 1 2.635 -3.187 0.578 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 4 ENDMDL MODEL 583 REMARK Name = DCSD000632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.288 -2.272 1.405 0.00 0.00 +0.233 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.348 -3.288 2.396 0.00 0.00 -0.443 OA BRANCH 2 3 ATOM 3 C LIG 1 -2.482 -4.042 2.413 0.00 0.00 +0.341 C ATOM 4 O LIG 1 -3.436 -3.919 1.661 0.00 0.00 -0.245 OA BRANCH 3 8 ATOM 5 C LIG 1 -2.305 -6.979 5.514 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -1.238 -6.100 5.324 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -1.296 -5.142 4.312 0.00 0.00 +0.006 A ATOM 8 C LIG 1 -2.421 -5.062 3.490 0.00 0.00 +0.076 A ATOM 9 C LIG 1 -3.487 -5.940 3.681 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -3.430 -6.898 4.693 0.00 0.00 +0.000 A ENDBRANCH 3 8 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 0.030 -1.534 1.525 0.00 0.00 +0.160 C BRANCH 11 12 ATOM 12 N LIG 1 0.096 -0.508 0.474 0.00 0.00 -0.254 N ATOM 13 C LIG 1 -0.342 0.882 0.715 0.00 0.00 +0.378 C ATOM 14 C LIG 1 -0.011 1.452 -0.632 0.00 0.00 +0.195 C ATOM 15 N LIG 1 0.488 0.584 -1.452 0.00 0.00 -0.223 NA ATOM 16 C LIG 1 0.530 -0.585 -0.732 0.00 0.00 +0.126 C ATOM 17 C LIG 1 1.057 -1.845 -1.315 0.00 0.00 +0.072 C BRANCH 13 18 ATOM 18 N LIG 1 -1.782 1.050 0.929 0.00 0.00 +0.101 N ATOM 19 O LIG 1 -2.556 0.585 0.068 0.00 0.00 +0.043 OA ATOM 20 O LIG 1 -2.157 1.663 1.948 0.00 0.00 -0.575 OA ENDBRANCH 13 18 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 584 REMARK Name = DCSD000633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.130 -1.632 3.118 0.00 0.00 +0.197 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.752 -1.158 1.807 0.00 0.00 -0.176 N ATOM 3 H LIG 1 -1.439 -0.652 1.256 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.513 -1.366 1.271 0.00 0.00 +0.331 C ATOM 5 O LIG 1 1.410 -1.968 1.867 0.00 0.00 -0.250 OA ATOM 6 N LIG 1 0.686 -0.815 -0.021 0.00 0.00 -0.194 N ATOM 7 C LIG 1 1.995 -0.871 -0.670 0.00 0.00 +0.128 C ATOM 8 C LIG 1 1.783 -0.445 -2.121 0.00 0.00 +0.142 C ATOM 9 N LIG 1 0.470 0.230 -2.039 0.00 0.00 -0.146 N ATOM 10 C LIG 1 -0.224 -0.105 -0.834 0.00 0.00 +0.333 C ATOM 11 O LIG 1 -1.391 0.176 -0.603 0.00 0.00 -0.250 OA BRANCH 9 12 ATOM 12 S LIG 1 -0.226 0.854 -3.446 0.00 0.00 +0.062 S ATOM 13 O LIG 1 -1.488 1.498 -3.122 0.00 0.00 -0.154 OA ATOM 14 O LIG 1 0.785 1.552 -4.223 0.00 0.00 -0.154 OA ATOM 15 C LIG 1 -0.603 -0.660 -4.298 0.00 0.00 +0.200 C ENDBRANCH 9 12 ENDBRANCH 1 2 BRANCH 1 19 ATOM 16 C LIG 1 -2.800 -5.593 2.970 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -2.977 -4.721 1.895 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -2.435 -3.436 1.944 0.00 0.00 -0.002 A ATOM 19 C LIG 1 -1.717 -3.024 3.066 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -1.540 -3.896 4.140 0.00 0.00 -0.002 A ATOM 21 C LIG 1 -2.082 -5.180 4.092 0.00 0.00 -0.000 A ENDBRANCH 1 19 BRANCH 1 22 ATOM 22 C LIG 1 -2.105 -0.629 3.724 0.00 0.00 +0.266 C ATOM 23 O LIG 1 -2.942 -0.026 3.056 0.00 0.00 -0.271 OA ATOM 24 N LIG 1 -1.949 -0.534 5.091 0.00 0.00 -0.193 N ATOM 25 H LIG 1 -1.236 -1.066 5.566 0.00 0.00 +0.000 HD BRANCH 24 26 ATOM 26 CA LIG 1 -2.788 0.323 5.924 0.00 0.00 +0.200 C ATOM 27 C LIG 1 -4.215 -0.206 6.146 0.00 0.00 +0.153 C ATOM 28 S LIG 1 -5.545 1.053 6.175 0.00 0.00 -0.118 S ATOM 29 C LIG 1 -5.601 1.153 8.033 0.00 0.00 +0.068 C ATOM 30 C LIG 1 -4.896 2.457 8.445 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -7.066 1.224 8.478 0.00 0.00 +0.013 C ATOM 32 CA LIG 1 -4.837 -0.084 8.565 0.00 0.00 +0.189 C ATOM 33 N LIG 1 -3.854 -0.401 7.550 0.00 0.00 -0.259 N ATOM 34 C LIG 1 -2.595 0.110 7.439 0.00 0.00 +0.249 C ATOM 35 O LIG 1 -1.746 0.387 8.254 0.00 0.00 -0.273 OA BRANCH 32 36 ATOM 36 C LIG 1 -5.723 -1.294 8.815 0.00 0.00 +0.383 C ATOM 37 OXT LIG 1 -5.666 -1.760 9.988 0.00 0.00 -0.244 OA ATOM 38 O LIG 1 -6.401 -1.680 7.823 0.00 0.00 -0.244 OA ENDBRANCH 32 36 ENDBRANCH 24 26 ENDBRANCH 1 22 TORSDOF 6 ENDMDL MODEL 585 REMARK Name = DCSD000634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.219 2.706 -0.082 0.00 0.00 -0.443 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.030 2.178 -0.488 0.00 0.00 +0.335 C ATOM 3 O LIG 1 -0.058 2.735 -0.394 0.00 0.00 -0.248 OA BRANCH 2 4 ATOM 4 C LIG 1 1.190 0.784 -1.078 0.00 0.00 +0.190 C ATOM 5 C LIG 1 1.781 -0.163 -0.045 0.00 0.00 +0.033 C BRANCH 4 6 ATOM 6 N LIG 1 -0.058 0.266 -1.576 0.00 0.00 -0.121 NA ATOM 7 H LIG 1 -0.727 0.903 -1.976 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -0.160 -0.727 -1.703 0.00 0.00 +0.000 HD ENDBRANCH 4 6 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 2.154 4.014 0.495 0.00 0.00 +0.235 C BRANCH 9 13 ATOM 10 C LIG 1 6.108 5.249 1.613 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.621 5.538 0.338 0.00 0.00 -0.000 A ATOM 12 C LIG 1 4.336 5.136 -0.025 0.00 0.00 -0.001 A ATOM 13 C LIG 1 3.537 4.446 0.886 0.00 0.00 +0.021 A ATOM 14 C LIG 1 4.024 4.157 2.161 0.00 0.00 -0.001 A ATOM 15 C LIG 1 5.309 4.559 2.524 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 586 REMARK Name = DCSD000635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.448 -1.815 0.327 0.00 0.00 +0.161 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.527 -2.442 1.183 0.00 0.00 +0.017 A ATOM 3 C LIG 1 4.836 -1.961 1.180 0.00 0.00 +0.057 A ATOM 4 CL LIG 1 5.295 -0.619 0.197 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 5.804 -2.567 1.981 0.00 0.00 +0.022 A ATOM 6 C LIG 1 5.463 -3.654 2.785 0.00 0.00 +0.059 A ATOM 7 CL LIG 1 6.657 -4.401 3.774 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 4.154 -4.136 2.788 0.00 0.00 +0.011 A ATOM 9 C LIG 1 3.186 -3.530 1.987 0.00 0.00 -0.000 A ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 O LIG 1 2.023 -2.791 -0.626 0.00 0.00 -0.345 OA BRANCH 10 11 ATOM 11 C LIG 1 2.926 -2.872 -1.717 0.00 0.00 +0.170 C BRANCH 11 13 ATOM 12 C LIG 1 1.845 -3.476 -3.873 0.00 0.00 -0.000 A ATOM 13 C LIG 1 2.434 -3.908 -2.685 0.00 0.00 +0.018 A ATOM 14 C LIG 1 2.555 -5.272 -2.421 0.00 0.00 +0.057 A ATOM 15 CL LIG 1 3.279 -5.843 -0.962 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 2.088 -6.205 -3.346 0.00 0.00 +0.022 A ATOM 17 C LIG 1 1.499 -5.774 -4.535 0.00 0.00 +0.059 A ATOM 18 CL LIG 1 0.920 -6.925 -5.676 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 1.378 -4.409 -4.799 0.00 0.00 +0.011 A ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 1 20 ATOM 20 C LIG 1 1.265 -1.355 1.179 0.00 0.00 +0.142 C BRANCH 20 21 ATOM 21 N LIG 1 0.522 -0.322 0.457 0.00 0.00 -0.305 N ATOM 22 C LIG 1 -0.579 -0.611 -0.477 0.00 0.00 +0.532 C ATOM 23 C LIG 1 -0.896 0.805 -0.857 0.00 0.00 +0.216 C ATOM 24 N LIG 1 -0.147 1.682 -0.271 0.00 0.00 -0.222 NA ATOM 25 C LIG 1 0.701 0.946 0.520 0.00 0.00 -0.352 C ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 6 ENDMDL MODEL 587 REMARK Name = DCSD000636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.579 0.296 -0.906 0.00 0.00 +0.080 C ATOM 2 N LIG 1 0.935 0.798 -1.909 0.00 0.00 -0.264 NA ATOM 3 C LIG 1 -0.256 1.613 -1.671 0.00 0.00 +0.947 C ATOM 4 C LIG 1 -1.452 0.818 -1.186 0.00 0.00 -0.154 C ATOM 5 N LIG 1 -1.137 -0.163 -0.132 0.00 0.00 -0.295 N ATOM 6 C LIG 1 -1.496 -1.336 -0.501 0.00 0.00 +0.124 C ATOM 7 N LIG 1 -2.080 -1.382 -1.745 0.00 0.00 -0.229 NA ATOM 8 C LIG 1 -1.226 -2.576 0.276 0.00 0.00 +0.165 C ATOM 9 C LIG 1 -0.200 0.112 0.870 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -0.605 0.127 2.206 0.00 0.00 -0.222 A ATOM 11 C LIG 1 0.324 0.446 3.196 0.00 0.00 -0.228 A ATOM 12 C LIG 1 1.643 0.751 2.853 0.00 0.00 +0.058 A ATOM 13 CL LIG 1 2.777 1.151 4.086 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 2.049 0.727 1.517 0.00 0.00 -0.226 A ATOM 15 C LIG 1 -2.031 -0.162 -2.181 0.00 0.00 +0.208 C ATOM 16 C LIG 1 1.129 0.400 0.517 0.00 0.00 +0.034 A ENDROOT BRANCH 1 19 ATOM 17 C LIG 1 4.354 -2.258 -0.663 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.191 -1.540 -0.388 0.00 0.00 +0.004 A ATOM 19 C LIG 1 2.823 -0.469 -1.203 0.00 0.00 +0.045 A ATOM 20 C LIG 1 3.619 -0.118 -2.294 0.00 0.00 +0.141 A ATOM 21 F LIG 1 3.276 0.909 -3.085 0.00 0.00 -0.204 F ATOM 22 C LIG 1 4.782 -0.837 -2.569 0.00 0.00 +0.030 A ATOM 23 C LIG 1 5.150 -1.907 -1.753 0.00 0.00 +0.002 A ENDBRANCH 1 19 TORSDOF 1 ENDMDL MODEL 588 REMARK Name = DCSD000637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.203 3.353 0.550 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.165 2.390 -0.456 0.00 0.00 -0.004 A ATOM 3 C LIG 1 1.170 1.395 -0.468 0.00 0.00 -0.020 A ATOM 4 C LIG 1 1.221 0.338 -1.537 0.00 0.00 +0.055 C ATOM 5 C LIG 1 1.387 -1.022 -0.914 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.332 -1.599 -0.190 0.00 0.00 +0.128 A ATOM 7 N LIG 1 -0.883 -0.908 -0.101 0.00 0.00 -0.289 N ATOM 8 C LIG 1 -0.981 0.389 0.610 0.00 0.00 +0.112 C ATOM 9 C LIG 1 -2.259 1.112 0.113 0.00 0.00 +0.097 C ATOM 10 N LIG 1 -3.453 0.269 0.280 0.00 0.00 -0.268 NA ATOM 11 C LIG 1 -4.653 0.986 -0.149 0.00 0.00 +0.090 C ATOM 12 C LIG 1 -3.305 -0.982 -0.473 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -2.076 -1.758 -0.001 0.00 0.00 +0.110 C ATOM 14 N LIG 1 0.464 -2.840 0.354 0.00 0.00 -0.230 NA ATOM 15 C LIG 1 1.643 -3.486 0.217 0.00 0.00 +0.100 A ATOM 16 C LIG 1 2.731 -2.973 -0.458 0.00 0.00 +0.021 A ATOM 17 C LIG 1 2.595 -1.719 -1.032 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.190 1.370 0.542 0.00 0.00 -0.007 A ATOM 19 C LIG 1 0.257 2.353 1.554 0.00 0.00 -0.003 A ATOM 20 C LIG 1 1.251 3.332 1.559 0.00 0.00 -0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 589 REMARK Name = DCSD000638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.004 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.022 A ATOM 4 C LIG 1 3.986 -2.288 2.773 0.00 0.00 +0.031 C ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.080 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -0.374 0.121 2.666 0.00 0.00 +0.388 C ATOM 9 O LIG 1 -1.317 0.664 1.978 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 -0.389 0.087 3.954 0.00 0.00 -0.241 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 590 REMARK Name = DCSD000639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.200 -0.612 3.233 0.00 0.00 +0.286 C ATOM 2 O LIG 1 -1.918 -0.967 3.430 0.00 0.00 -0.485 OA ATOM 3 N LIG 1 -1.351 -1.001 2.128 0.00 0.00 -0.227 NA ATOM 4 N LIG 1 -2.288 -0.676 1.256 0.00 0.00 -0.114 N ATOM 5 N LIG 1 -3.975 -0.496 4.235 0.00 0.00 -0.103 N ATOM 6 H LIG 1 -4.963 -0.221 4.068 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -3.619 -0.714 5.639 0.00 0.00 +0.428 C ATOM 8 O LIG 1 -2.478 -1.041 5.935 0.00 0.00 -0.224 OA ATOM 9 C LIG 1 -3.581 -0.388 1.831 0.00 0.00 +0.364 C ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 -2.013 -0.627 -0.177 0.00 0.00 -0.116 N ATOM 11 C LIG 1 -2.992 0.102 -0.991 0.00 0.00 +0.186 C ATOM 12 C LIG 1 -2.708 -0.091 -2.477 0.00 0.00 +0.170 C ATOM 13 O LIG 1 -1.378 0.320 -2.788 0.00 0.00 -0.350 OA ATOM 14 C LIG 1 -0.428 -0.450 -2.053 0.00 0.00 +0.170 C ATOM 15 C LIG 1 -0.641 -0.268 -0.553 0.00 0.00 +0.186 C ENDBRANCH 4 10 BRANCH 7 16 ATOM 16 O LIG 1 -4.659 -0.515 6.492 0.00 0.00 -0.433 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.363 -0.714 7.878 0.00 0.00 +0.210 C ATOM 18 C LIG 1 -5.614 -0.456 8.691 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 7 16 TORSDOF 3 ENDMDL MODEL 591 REMARK Name = DCSD000641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.583 -0.927 -0.015 0.00 0.00 +0.465 C ATOM 2 N LIG 1 -0.111 -1.924 0.436 0.00 0.00 +0.127 NA ATOM 3 H LIG 1 -0.827 -1.565 1.077 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 1.615 -1.029 -0.886 0.00 0.00 -0.185 N ATOM 5 C LIG 1 2.006 0.076 -1.751 0.00 0.00 +0.200 C ATOM 6 C LIG 1 2.262 -0.433 -3.163 0.00 0.00 +0.183 C ATOM 7 O LIG 1 3.204 -1.511 -3.139 0.00 0.00 -0.347 OA ATOM 8 C LIG 1 2.703 -2.619 -2.384 0.00 0.00 +0.183 C ATOM 9 C LIG 1 2.468 -2.208 -0.937 0.00 0.00 +0.200 C ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 N LIG 1 0.299 0.426 0.392 0.00 0.00 +0.009 N ATOM 11 H LIG 1 1.103 1.054 0.405 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 -0.923 0.996 0.770 0.00 0.00 +0.544 C ATOM 13 N LIG 1 -2.099 0.256 0.797 0.00 0.00 +0.136 N ATOM 14 H LIG 1 -2.114 -0.728 0.541 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -2.981 0.682 1.072 0.00 0.00 +0.000 HD BRANCH 12 16 ATOM 16 N LIG 1 -0.961 2.340 1.128 0.00 0.00 +0.136 N ATOM 17 H LIG 1 -1.831 2.787 1.409 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -0.120 2.911 1.120 0.00 0.00 +0.000 HD ENDBRANCH 12 16 ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 592 REMARK Name = DCSD000642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.347 1.593 -2.396 0.00 0.00 -0.199 N ATOM 2 H LIG 1 5.951 1.531 -1.572 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 5.452 2.713 -3.224 0.00 0.00 +0.268 C ATOM 4 O LIG 1 4.832 2.856 -4.274 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 6.403 3.769 -2.792 0.00 0.00 +0.090 A ATOM 6 C LIG 1 5.961 5.067 -2.534 0.00 0.00 +0.144 A ATOM 7 C LIG 1 6.868 6.046 -2.129 0.00 0.00 +0.056 A ATOM 8 C LIG 1 8.218 5.727 -1.981 0.00 0.00 +0.103 A ATOM 9 C LIG 1 8.660 4.429 -2.239 0.00 0.00 +0.075 A ATOM 10 CL LIG 1 10.322 3.990 -2.063 0.00 0.00 -0.081 Cl ATOM 11 C LIG 1 7.753 3.450 -2.644 0.00 0.00 +0.020 A BRANCH 8 12 ATOM 12 N LIG 1 9.113 6.739 -1.567 0.00 0.00 -0.127 N ATOM 13 H LIG 1 10.088 6.529 -1.505 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 8.769 7.667 -1.435 0.00 0.00 +0.000 HD ENDBRANCH 8 12 BRANCH 6 15 ATOM 15 O LIG 1 4.646 5.398 -2.671 0.00 0.00 -0.475 OA BRANCH 15 16 ATOM 16 C LIG 1 3.975 5.881 -1.508 0.00 0.00 +0.205 C ATOM 17 C LIG 1 2.509 5.515 -1.597 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 6 15 ENDBRANCH 3 5 BRANCH 1 18 ATOM 18 C LIG 1 4.497 0.486 -2.688 0.00 0.00 +0.146 C BRANCH 18 21 ATOM 19 N LIG 1 1.859 1.010 0.011 0.00 0.00 -0.265 NA ATOM 20 C LIG 1 3.209 0.856 -0.554 0.00 0.00 +0.104 C ATOM 21 C LIG 1 3.120 0.714 -2.078 0.00 0.00 +0.153 C ATOM 22 O LIG 1 2.303 -0.413 -2.414 0.00 0.00 -0.351 OA ATOM 23 C LIG 1 0.982 -0.261 -1.892 0.00 0.00 +0.160 C ATOM 24 C LIG 1 1.022 -0.135 -0.372 0.00 0.00 +0.105 C BRANCH 19 25 ATOM 25 C LIG 1 1.918 1.145 1.465 0.00 0.00 +0.099 C BRANCH 25 27 ATOM 26 C LIG 1 3.687 2.820 2.065 0.00 0.00 -0.001 A ATOM 27 C LIG 1 2.336 2.525 1.884 0.00 0.00 -0.006 A ATOM 28 C LIG 1 1.373 3.511 2.093 0.00 0.00 -0.001 A ATOM 29 C LIG 1 1.760 4.793 2.484 0.00 0.00 +0.029 A ATOM 30 C LIG 1 3.111 5.089 2.665 0.00 0.00 +0.140 A ATOM 31 F LIG 1 3.483 6.319 3.042 0.00 0.00 -0.204 F ATOM 32 C LIG 1 4.075 4.102 2.456 0.00 0.00 +0.029 A ENDBRANCH 25 27 ENDBRANCH 19 25 ENDBRANCH 18 21 ENDBRANCH 1 18 TORSDOF 8 ENDMDL MODEL 593 REMARK Name = DCSD000643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.156 -2.438 3.228 0.00 0.00 +0.229 A ATOM 2 C LIG 1 3.964 -1.644 4.016 0.00 0.00 +0.176 A ATOM 3 CL LIG 1 3.348 -0.346 4.963 0.00 0.00 -0.058 Cl ATOM 4 N LIG 1 5.300 -1.804 4.121 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 5.810 -2.814 3.390 0.00 0.00 +0.144 A ATOM 6 N LIG 1 5.131 -3.655 2.587 0.00 0.00 -0.194 NA ATOM 7 C LIG 1 7.283 -3.023 3.481 0.00 0.00 +0.074 C ATOM 8 C LIG 1 3.801 -3.438 2.529 0.00 0.00 +0.262 A ENDROOT BRANCH 1 9 ATOM 9 N LIG 1 1.771 -2.251 3.136 0.00 0.00 -0.030 N ATOM 10 H LIG 1 1.430 -1.307 3.256 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 0.804 -3.183 2.902 0.00 0.00 +0.439 C ATOM 12 N LIG 1 -0.319 -2.763 2.255 0.00 0.00 -0.059 N ATOM 13 H LIG 1 -0.499 -1.820 1.934 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -1.237 -3.848 2.087 0.00 0.00 +0.254 C ATOM 15 C LIG 1 -0.463 -4.998 2.745 0.00 0.00 +0.264 C ATOM 16 N LIG 1 0.838 -4.450 3.237 0.00 0.00 -0.092 NA ENDBRANCH 9 11 ENDBRANCH 1 9 BRANCH 8 17 ATOM 17 O LIG 1 3.085 -4.280 1.719 0.00 0.00 -0.454 OA ATOM 18 C LIG 1 3.821 -5.286 1.032 0.00 0.00 +0.254 C ENDBRANCH 8 17 TORSDOF 3 ENDMDL MODEL 594 REMARK Name = DCSD000644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.089 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.021 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.011 -2.211 -0.073 0.00 0.00 -0.128 N ATOM 8 H LIG 1 4.724 -2.675 0.453 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.008 -2.231 -1.073 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 -1.313 0.666 1.814 0.00 0.00 +0.253 C ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 595 REMARK Name = DCSD000645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.020 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.074 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.020 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.144 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.000 -2.204 -0.065 0.00 0.00 -0.179 N ATOM 8 H LIG 1 4.731 -2.625 0.520 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 4.216 -2.279 -1.448 0.00 0.00 +0.246 C ATOM 10 O LIG 1 3.493 -1.848 -2.340 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 5.510 -2.982 -1.774 0.00 0.00 +0.097 C ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.424 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.549 0.070 1.953 0.00 0.00 +0.509 C ATOM 14 F LIG 1 -1.715 1.247 1.301 0.00 0.00 -0.155 F ATOM 15 F LIG 1 -2.512 0.019 2.909 0.00 0.00 -0.155 F ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 596 REMARK Name = DCSD000646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.508 -6.410 4.509 0.00 0.00 +0.473 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.352 -5.844 3.815 0.00 0.00 -0.212 NA ATOM 3 H LIG 1 0.521 -5.896 2.806 0.00 0.00 -0.246 HD BRANCH 2 4 ATOM 4 C LIG 1 -0.861 -6.546 4.150 0.00 0.00 -0.376 C BRANCH 4 8 ATOM 5 C LIG 1 -4.286 -4.912 2.168 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -3.549 -5.930 1.562 0.00 0.00 +0.126 A ATOM 7 C LIG 1 -2.433 -6.462 2.208 0.00 0.00 +0.362 A ATOM 8 C LIG 1 -2.054 -5.976 3.460 0.00 0.00 -0.005 A ATOM 9 C LIG 1 -2.791 -4.958 4.065 0.00 0.00 +0.123 A ATOM 10 C LIG 1 -3.907 -4.426 3.419 0.00 0.00 -0.246 A ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 2.805 -5.723 4.116 0.00 0.00 +0.108 C BRANCH 11 12 ATOM 12 N LIG 1 3.942 -6.296 4.785 0.00 0.00 -0.212 NA ATOM 13 H LIG 1 3.826 -6.229 5.802 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 5.184 -5.614 4.418 0.00 0.00 +0.115 C BRANCH 14 15 ATOM 15 C LIG 1 6.381 -6.229 5.084 0.00 0.00 -0.005 A ATOM 16 C LIG 1 7.072 -7.265 4.456 0.00 0.00 -0.003 A ATOM 17 C LIG 1 8.183 -7.838 5.074 0.00 0.00 -0.000 A ATOM 18 C LIG 1 8.604 -7.374 6.320 0.00 0.00 +0.000 A ATOM 19 C LIG 1 7.913 -6.338 6.949 0.00 0.00 -0.000 A ATOM 20 C LIG 1 6.801 -5.766 6.331 0.00 0.00 -0.003 A ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 597 REMARK Name = DCSD000647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 2.953 3.077 2.263 0.00 0.00 +0.172 C ENDROOT BRANCH 1 2 ATOM 2 N ALA A 1 3.599 3.379 0.987 0.00 0.00 -0.199 NA ATOM 3 H ALA A 1 3.468 2.592 0.355 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 CA ALA A 1 5.022 3.618 1.174 0.00 0.00 +0.176 C ATOM 5 CB ALA A 1 5.538 4.543 0.082 0.00 0.00 +0.031 C BRANCH 4 6 ATOM 6 C ALA A 1 5.789 2.291 1.290 0.00 0.00 +0.380 C ATOM 7 OXT ALA A 1 6.337 2.100 2.415 0.00 0.00 -0.244 OA ATOM 8 O ALA A 1 5.791 1.550 0.268 0.00 0.00 -0.244 OA ENDBRANCH 4 6 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C UNK A 0 2.721 4.395 2.983 0.00 0.00 +0.333 C ATOM 10 O UNK A 0 2.470 5.464 2.441 0.00 0.00 -0.249 OA BRANCH 9 11 ATOM 11 O UNK A 0 2.831 4.195 4.331 0.00 0.00 -0.448 OA BRANCH 11 12 ATOM 12 C UNK A 0 2.628 5.353 5.146 0.00 0.00 +0.209 C ATOM 13 C UNK A 0 2.782 4.965 6.602 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 9 BRANCH 1 14 ATOM 14 C UNK A 0 1.610 2.355 2.064 0.00 0.00 +0.034 C BRANCH 14 15 ATOM 15 C UNK A 0 0.586 3.103 1.197 0.00 0.00 +0.028 C BRANCH 15 19 ATOM 16 C UNK A 0 -3.063 0.924 0.561 0.00 0.00 +0.000 A ATOM 17 C UNK A 0 -2.944 1.780 1.655 0.00 0.00 -0.000 A ATOM 18 C UNK A 0 -1.759 2.487 1.862 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 -0.694 2.338 0.973 0.00 0.00 -0.022 A ATOM 20 C UNK A 0 -0.814 1.482 -0.121 0.00 0.00 -0.004 A ATOM 21 C UNK A 0 -1.998 0.775 -0.328 0.00 0.00 -0.000 A ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 598 REMARK Name = DCSD000648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.301 2.239 0.121 0.00 0.00 +0.178 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.599 3.379 0.987 0.00 0.00 -0.228 N ATOM 3 C LIG 1 4.784 3.460 1.789 0.00 0.00 +0.178 C ATOM 4 C LIG 1 4.887 2.379 2.847 0.00 0.00 +0.034 C ATOM 5 C LIG 1 4.537 4.811 2.415 0.00 0.00 +0.343 C ATOM 6 O LIG 1 3.351 5.326 1.978 0.00 0.00 -0.377 OA ATOM 7 O LIG 1 5.281 5.370 3.207 0.00 0.00 -0.248 OA ATOM 8 C LIG 1 2.774 4.460 1.103 0.00 0.00 +0.412 C ATOM 9 O LIG 1 1.707 4.670 0.544 0.00 0.00 -0.226 OA ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 2.034 1.585 0.645 0.00 0.00 +0.335 C ATOM 11 O LIG 1 1.363 1.992 1.585 0.00 0.00 -0.248 OA BRANCH 10 12 ATOM 12 O LIG 1 1.760 0.474 -0.104 0.00 0.00 -0.447 OA BRANCH 12 13 ATOM 13 C LIG 1 0.582 -0.248 0.269 0.00 0.00 +0.209 C ATOM 14 C LIG 1 0.422 -1.440 -0.651 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 1 15 ATOM 15 C LIG 1 3.091 2.673 -1.339 0.00 0.00 +0.036 C BRANCH 15 16 ATOM 16 C LIG 1 4.314 3.309 -2.016 0.00 0.00 +0.029 C BRANCH 16 20 ATOM 17 C LIG 1 3.675 4.325 -6.143 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.392 5.256 -5.143 0.00 0.00 -0.000 A ATOM 19 C LIG 1 3.599 4.926 -3.804 0.00 0.00 -0.004 A ATOM 20 C LIG 1 4.090 3.665 -3.464 0.00 0.00 -0.022 A ATOM 21 C LIG 1 4.374 2.735 -4.464 0.00 0.00 -0.004 A ATOM 22 C LIG 1 4.167 3.065 -5.803 0.00 0.00 -0.000 A ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 599 REMARK Name = DCSD000649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.015 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.054 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.914 -2.247 2.723 0.00 0.00 -0.259 N ATOM 8 C LIG 1 4.306 -1.818 4.038 0.00 0.00 +0.230 C ATOM 9 O LIG 1 4.718 -2.580 4.917 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 4.245 -0.342 4.355 0.00 0.00 +0.095 C BRANCH 7 11 ATOM 11 C LIG 1 4.589 -3.448 2.140 0.00 0.00 +0.098 C ATOM 12 C LIG 1 3.856 -4.699 2.488 0.00 0.00 +0.024 C ENDBRANCH 7 11 ENDBRANCH 3 7 BRANCH 5 13 ATOM 13 C LIG 1 -0.361 0.114 2.656 0.00 0.00 +0.197 C ATOM 14 O LIG 1 -1.495 0.122 2.152 0.00 0.00 -0.286 OA BRANCH 13 15 ATOM 15 C LIG 1 -0.134 0.697 4.021 0.00 0.00 +0.058 C ATOM 16 C LIG 1 -1.140 1.244 4.712 0.00 0.00 +0.065 C BRANCH 16 17 ATOM 17 N LIG 1 -1.079 1.798 5.951 0.00 0.00 -0.303 N ATOM 18 C LIG 1 0.096 1.641 6.804 0.00 0.00 +0.112 C ATOM 19 C LIG 1 -2.261 2.365 6.596 0.00 0.00 +0.112 C ENDBRANCH 16 17 ENDBRANCH 13 15 ENDBRANCH 5 13 TORSDOF 5 ENDMDL MODEL 600 REMARK Name = DCSD000650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 -0.000 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 -0.000 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 -0.022 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.003 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.037 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.139 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 -0.004 A ENDROOT BRANCH 8 11 ATOM 11 O LIG 1 3.462 -6.604 -0.171 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 4.800 -6.851 -0.600 0.00 0.00 +0.253 C ENDBRANCH 8 11 BRANCH 5 13 ATOM 13 C LIG 1 -0.132 0.383 -0.015 0.00 0.00 +0.034 C BRANCH 13 14 ATOM 14 C LIG 1 -0.783 0.723 -1.361 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 -1.263 2.157 -1.431 0.00 0.00 +0.151 C ATOM 16 O LIG 1 -1.177 2.966 -0.517 0.00 0.00 -0.296 OA ATOM 17 C LIG 1 -1.873 2.562 -2.731 0.00 0.00 +0.072 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 601 REMARK Name = DCSD000651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA MET A 1 -0.502 1.034 -1.837 0.00 0.00 +0.199 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 -2.676 0.017 -2.487 0.00 0.00 +0.242 C ATOM 3 O UNK A 0 -3.386 0.977 -2.211 0.00 0.00 -0.273 OA ATOM 4 N MET A 1 -1.304 -0.056 -2.347 0.00 0.00 -0.196 N ATOM 5 H MET A 1 -0.836 -0.916 -2.614 0.00 0.00 +0.000 HD ATOM 6 C UNK A 0 -3.298 -1.225 -3.033 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C MET A 1 0.868 1.050 -2.539 0.00 0.00 +0.384 C ATOM 8 OXT MET A 1 1.078 2.076 -3.250 0.00 0.00 -0.244 OA ATOM 9 O MET A 1 1.615 0.054 -2.337 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 CB MET A 1 -0.399 0.976 -0.307 0.00 0.00 +0.045 C BRANCH 10 11 ATOM 11 CG MET A 1 0.332 2.191 0.268 0.00 0.00 +0.060 C BRANCH 11 12 ATOM 12 SD MET A 1 0.429 2.083 2.079 0.00 0.00 -0.139 S ATOM 13 CE MET A 1 1.850 0.973 2.199 0.00 0.00 +0.069 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 602 REMARK Name = DCSD000652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLU A 1 0.882 -3.120 -1.286 0.00 0.00 +0.198 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 0.806 -2.133 -3.567 0.00 0.00 +0.242 C ATOM 3 O UNK A 0 1.774 -1.391 -3.448 0.00 0.00 -0.273 OA ATOM 4 N GLU A 1 0.304 -2.988 -2.605 0.00 0.00 -0.196 N ATOM 5 H GLU A 1 -0.509 -3.551 -2.836 0.00 0.00 +0.000 HD ATOM 6 C UNK A 0 0.054 -2.161 -4.857 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C GLU A 1 0.753 -4.576 -0.801 0.00 0.00 +0.384 C ATOM 8 OXT GLU A 1 1.858 -5.174 -0.650 0.00 0.00 -0.244 OA ATOM 9 O GLU A 1 -0.418 -5.007 -0.618 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 CB GLU A 1 0.267 -2.105 -0.312 0.00 0.00 +0.045 C BRANCH 10 11 ATOM 11 CG GLU A 1 0.949 -2.080 1.057 0.00 0.00 +0.116 C BRANCH 11 12 ATOM 12 CD GLU A 1 2.455 -1.796 1.060 0.00 0.00 +0.365 C ATOM 13 OE2 GLU A 1 2.831 -0.970 0.179 0.00 0.00 -0.246 OA ATOM 14 OE1 GLU A 1 3.136 -2.397 1.936 0.00 0.00 -0.246 OA ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 603 REMARK Name = DCSD000653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 1 1.149 -3.596 1.935 0.00 0.00 +0.198 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 3.486 -4.390 1.631 0.00 0.00 +0.242 C ATOM 3 O UNK A 0 3.664 -4.791 2.776 0.00 0.00 -0.273 OA ATOM 4 N LEU A 1 2.336 -3.810 1.134 0.00 0.00 -0.196 N ATOM 5 H LEU A 1 2.322 -3.521 0.162 0.00 0.00 +0.000 HD ATOM 6 C UNK A 0 4.584 -4.514 0.628 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C LEU A 1 0.256 -4.847 1.894 0.00 0.00 +0.384 C ATOM 8 OXT LEU A 1 0.108 -5.457 2.990 0.00 0.00 -0.244 OA ATOM 9 O LEU A 1 -0.236 -5.105 0.758 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 CB LEU A 1 0.418 -2.332 1.462 0.00 0.00 +0.033 C BRANCH 10 11 ATOM 11 CG LEU A 1 1.284 -1.056 1.414 0.00 0.00 +0.002 C ATOM 12 CD2 LEU A 1 0.514 0.153 0.881 0.00 0.00 +0.000 C ATOM 13 CD1 LEU A 1 1.825 -0.748 2.813 0.00 0.00 +0.000 C ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 604 REMARK Name = DCSD000654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA MET A 1 -0.502 1.034 -1.837 0.00 0.00 +0.199 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 -2.676 0.017 -2.487 0.00 0.00 +0.242 C ATOM 3 O UNK A 0 -3.386 0.977 -2.211 0.00 0.00 -0.273 OA ATOM 4 N MET A 1 -1.304 -0.056 -2.347 0.00 0.00 -0.196 N ATOM 5 H MET A 1 -0.836 -0.916 -2.614 0.00 0.00 +0.000 HD ATOM 6 C UNK A 0 -3.298 -1.225 -3.033 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C MET A 1 0.868 1.050 -2.539 0.00 0.00 +0.384 C ATOM 8 OXT MET A 1 1.078 2.076 -3.250 0.00 0.00 -0.244 OA ATOM 9 O MET A 1 1.615 0.054 -2.337 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 CB MET A 1 -0.399 0.976 -0.307 0.00 0.00 +0.045 C BRANCH 10 11 ATOM 11 CG MET A 1 0.332 2.191 0.268 0.00 0.00 +0.060 C BRANCH 11 12 ATOM 12 SD MET A 1 0.429 2.083 2.079 0.00 0.00 -0.139 S ATOM 13 CE MET A 1 1.850 0.973 2.199 0.00 0.00 +0.069 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 605 REMARK Name = DCSD000656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.102 -1.565 -2.582 0.00 0.00 -0.264 NA ATOM 2 C LIG 1 4.043 -0.102 -2.715 0.00 0.00 +0.090 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.841 -2.154 -3.058 0.00 0.00 +0.099 C BRANCH 3 5 ATOM 4 C LIG 1 2.386 -4.594 -2.797 0.00 0.00 -0.003 C ATOM 5 C LIG 1 3.068 -3.596 -3.382 0.00 0.00 -0.009 C BRANCH 4 9 ATOM 6 C LIG 1 2.922 -8.681 -3.712 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.750 -8.254 -3.089 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.573 -6.903 -2.787 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.568 -5.981 -3.107 0.00 0.00 -0.000 A ATOM 10 C LIG 1 3.741 -6.408 -3.730 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.918 -7.758 -4.032 0.00 0.00 +0.000 A ENDBRANCH 4 9 ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 C LIG 1 4.383 -1.956 -1.226 0.00 0.00 +0.099 C BRANCH 12 13 ATOM 13 C LIG 1 5.693 -1.416 -0.743 0.00 0.00 -0.006 A ATOM 14 C LIG 1 6.920 -1.964 -1.151 0.00 0.00 -0.003 A ATOM 15 C LIG 1 8.124 -1.407 -0.658 0.00 0.00 -0.000 A ATOM 16 C LIG 1 8.066 -0.320 0.229 0.00 0.00 +0.000 A ATOM 17 C LIG 1 6.838 0.211 0.624 0.00 0.00 -0.000 A ATOM 18 C LIG 1 9.351 -1.955 -1.067 0.00 0.00 +0.000 A ATOM 19 C LIG 1 9.391 -3.035 -1.948 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.207 -3.582 -2.433 0.00 0.00 +0.000 A ATOM 21 C LIG 1 6.979 -3.051 -2.038 0.00 0.00 -0.000 A ATOM 22 C LIG 1 5.654 -0.336 0.139 0.00 0.00 -0.003 A ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 5 ENDMDL MODEL 606 REMARK Name = DCSD000657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.347 2.671 3.073 0.00 0.00 +0.319 C ATOM 2 O LIG 1 -2.274 3.026 4.097 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -3.459 2.229 4.065 0.00 0.00 +0.184 C ATOM 4 C LIG 1 -3.115 0.757 4.317 0.00 0.00 +0.214 C ATOM 5 C LIG 1 -2.072 0.266 3.311 0.00 0.00 +0.218 C ATOM 6 C LIG 1 -0.884 1.223 3.236 0.00 0.00 +0.220 C ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -2.688 0.180 2.025 0.00 0.00 -0.217 OA ATOM 8 H LIG 1 -2.004 -0.133 1.415 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 4 9 ATOM 9 O LIG 1 -4.278 -0.056 4.181 0.00 0.00 -0.218 OA ATOM 10 H LIG 1 -4.002 -0.966 4.370 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 6 11 ATOM 11 O LIG 1 -0.133 1.097 4.433 0.00 0.00 -0.322 OA BRANCH 11 12 ATOM 12 C LIG 1 0.853 0.071 4.321 0.00 0.00 +0.270 C ATOM 13 O LIG 1 2.067 0.621 3.815 0.00 0.00 -0.328 OA ATOM 14 C LIG 1 2.570 1.683 4.629 0.00 0.00 +0.151 C ATOM 15 C LIG 1 3.792 2.255 3.917 0.00 0.00 +0.035 C ATOM 16 C LIG 1 2.908 1.163 6.030 0.00 0.00 +0.212 C ATOM 17 C LIG 1 1.691 0.488 6.665 0.00 0.00 +0.220 C ATOM 18 C LIG 1 1.064 -0.528 5.712 0.00 0.00 +0.241 C BRANCH 18 19 ATOM 19 O LIG 1 -0.194 -0.933 6.251 0.00 0.00 -0.215 OA ATOM 20 H LIG 1 -0.566 -1.575 5.628 0.00 0.00 +0.000 HD ENDBRANCH 18 19 BRANCH 17 21 ATOM 21 O LIG 1 2.113 -0.182 7.854 0.00 0.00 -0.217 OA ATOM 22 H LIG 1 2.776 -0.833 7.579 0.00 0.00 +0.000 HD ENDBRANCH 17 21 BRANCH 16 23 ATOM 23 O LIG 1 3.309 2.238 6.876 0.00 0.00 -0.218 OA ATOM 24 H LIG 1 2.553 2.843 6.930 0.00 0.00 +0.000 HD ENDBRANCH 16 23 ENDBRANCH 11 12 ENDBRANCH 6 11 BRANCH 3 25 ATOM 25 C LIG 1 -4.406 2.787 5.123 0.00 0.00 +0.214 C BRANCH 25 26 ATOM 26 O LIG 1 -4.663 4.147 4.825 0.00 0.00 -0.218 OA ATOM 27 H LIG 1 -5.266 4.481 5.510 0.00 0.00 +0.000 HD ENDBRANCH 25 26 ENDBRANCH 3 25 BRANCH 1 28 ATOM 28 O LIG 1 -1.970 2.789 1.795 0.00 0.00 -0.450 OA BRANCH 28 32 ATOM 29 C LIG 1 -1.687 6.490 -0.079 0.00 0.00 +0.113 A ATOM 30 C LIG 1 -1.161 5.354 -0.695 0.00 0.00 +0.204 A ATOM 31 C LIG 1 -1.256 4.112 -0.066 0.00 0.00 +0.079 A ATOM 32 C LIG 1 -1.877 4.006 1.179 0.00 0.00 +0.148 A ATOM 33 C LIG 1 -2.403 5.142 1.794 0.00 0.00 +0.079 A ATOM 34 C LIG 1 -2.308 6.384 1.166 0.00 0.00 +0.204 A BRANCH 34 35 ATOM 35 O LIG 1 -2.829 7.480 1.786 0.00 0.00 -0.286 OA ATOM 36 H LIG 1 -3.220 7.229 2.637 0.00 0.00 +0.000 HD ENDBRANCH 34 35 BRANCH 30 37 ATOM 37 O LIG 1 -0.551 5.435 -1.911 0.00 0.00 -0.286 OA ATOM 38 H LIG 1 -0.245 4.559 -2.191 0.00 0.00 +0.000 HD ENDBRANCH 30 37 BRANCH 29 39 ATOM 39 C LIG 1 -1.588 7.788 -0.736 0.00 0.00 +0.180 C ATOM 40 O LIG 1 -2.105 7.973 -1.855 0.00 0.00 -0.291 OA BRANCH 39 41 ATOM 41 C LIG 1 -0.839 8.940 -0.045 0.00 0.00 +0.074 C BRANCH 41 42 ATOM 42 C LIG 1 -0.168 9.901 -1.030 0.00 0.00 +0.035 C BRANCH 42 44 ATOM 43 C LIG 1 -0.102 12.198 -0.011 0.00 0.00 -0.001 A ATOM 44 C LIG 1 0.562 11.009 -0.316 0.00 0.00 -0.021 A ATOM 45 C LIG 1 1.901 10.847 0.038 0.00 0.00 -0.001 A ATOM 46 C LIG 1 2.577 11.873 0.699 0.00 0.00 +0.042 A ATOM 47 C LIG 1 1.913 13.062 1.004 0.00 0.00 +0.196 A ATOM 48 C LIG 1 0.574 13.224 0.649 0.00 0.00 +0.042 A BRANCH 47 49 ATOM 49 O LIG 1 2.573 14.064 1.647 0.00 0.00 -0.287 OA ATOM 50 H LIG 1 3.491 13.803 1.825 0.00 0.00 +0.000 HD ENDBRANCH 47 49 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 29 39 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 18 ENDMDL MODEL 607 REMARK Name = DCSD000658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 -0.003 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 -0.010 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 -0.004 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 -0.000 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 -0.000 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.383 -1.956 -1.226 0.00 0.00 +0.147 C BRANCH 11 12 ATOM 12 C LIG 1 4.105 -1.530 -2.631 0.00 0.00 +0.337 C ATOM 13 N LIG 1 4.053 -2.437 -3.646 0.00 0.00 -0.030 N ATOM 14 H LIG 1 4.188 -3.437 -3.561 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 3.730 -1.779 -4.876 0.00 0.00 +0.308 C ATOM 16 C LIG 1 3.648 -0.314 -4.420 0.00 0.00 +0.318 C ATOM 17 N LIG 1 3.876 -0.280 -2.942 0.00 0.00 -0.061 NA ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 2 ENDMDL MODEL 608 REMARK Name = DCSD000659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 -0.003 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 -0.010 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.333 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 -0.000 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 -0.531 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.383 -1.956 -1.226 0.00 0.00 +0.341 C BRANCH 11 12 ATOM 12 C LIG 1 4.105 -1.530 -2.631 0.00 0.00 +0.337 C ATOM 13 N LIG 1 4.053 -2.437 -3.646 0.00 0.00 -0.030 N ATOM 14 H LIG 1 4.188 -3.437 -3.561 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 3.730 -1.779 -4.876 0.00 0.00 +0.308 C ATOM 16 C LIG 1 3.648 -0.314 -4.420 0.00 0.00 +0.318 C ATOM 17 N LIG 1 3.876 -0.280 -2.942 0.00 0.00 -0.061 NA ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 2 ENDMDL MODEL 609 REMARK Name = DCSD000660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 5 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.000 A ATOM 7 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 7 11 ATOM 11 S LIG 1 4.566 -1.794 -1.316 0.00 0.00 +0.000 S ATOM 12 O LIG 1 3.804 -1.067 -2.339 0.00 0.00 +0.000 OA ATOM 13 O LIG 1 5.695 -2.567 -1.852 0.00 0.00 +0.000 OA ATOM 14 O LIG 1 4.891 -1.016 -0.115 0.00 0.00 -1.000 OA ENDBRANCH 7 11 BRANCH 4 15 ATOM 15 N LIG 1 0.905 -6.069 0.641 0.00 0.00 +0.000 N ATOM 16 H LIG 1 -0.041 -5.875 0.890 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 1.262 -6.999 0.612 0.00 0.00 +0.000 HD ENDBRANCH 4 15 TORSDOF 2 ENDMDL MODEL 610 REMARK Name = DCSD000661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 -0.000 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 -0.000 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 -0.012 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.003 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.037 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.139 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 -0.004 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.132 0.383 -0.015 0.00 0.00 +0.126 C ATOM 12 C LIG 1 -0.143 0.947 -1.443 0.00 0.00 +0.017 C BRANCH 11 13 ATOM 13 C LIG 1 0.686 1.241 0.981 0.00 0.00 +0.368 C ATOM 14 O LIG 1 1.150 0.646 1.993 0.00 0.00 -0.245 OA ATOM 15 O LIG 1 0.791 2.461 0.656 0.00 0.00 -0.245 OA ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 8 16 ATOM 16 O LIG 1 3.462 -6.604 -0.171 0.00 0.00 -0.471 OA ATOM 17 C LIG 1 4.800 -6.851 -0.600 0.00 0.00 +0.253 C ENDBRANCH 8 16 TORSDOF 3 ENDMDL MODEL 611 REMARK Name = DCSD000662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.000 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.000 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.132 0.383 -0.015 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.143 0.947 -1.443 0.00 0.00 +0.000 C BRANCH 11 13 ATOM 13 C LIG 1 0.686 1.241 0.981 0.00 0.00 +0.000 C ATOM 14 O LIG 1 1.150 0.646 1.993 0.00 0.00 -0.500 OA ATOM 15 O LIG 1 0.791 2.461 0.656 0.00 0.00 -0.500 OA ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 8 16 ATOM 16 O LIG 1 3.462 -6.604 -0.171 0.00 0.00 +0.000 OA ATOM 17 C LIG 1 4.800 -6.851 -0.600 0.00 0.00 +0.000 C ENDBRANCH 8 16 TORSDOF 3 ENDMDL MODEL 612 REMARK Name = DCSD000664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 3.557 4.528 1.581 0.00 0.00 +0.077 S ATOM 2 O LIG 1 4.837 4.327 2.231 0.00 0.00 -0.152 OA ATOM 3 O LIG 1 3.408 5.550 0.562 0.00 0.00 -0.152 OA ENDROOT BRANCH 1 9 ATOM 4 C LIG 1 1.679 4.659 5.160 0.00 0.00 -0.003 A ATOM 5 C LIG 1 0.515 5.370 4.868 0.00 0.00 -0.022 A ATOM 6 C LIG 1 -0.481 5.646 5.944 0.00 0.00 +0.031 C ATOM 7 C LIG 1 0.282 5.823 3.569 0.00 0.00 -0.003 A ATOM 8 C LIG 1 1.212 5.564 2.563 0.00 0.00 +0.020 A ATOM 9 C LIG 1 2.376 4.854 2.855 0.00 0.00 +0.123 A ATOM 10 C LIG 1 2.610 4.401 4.154 0.00 0.00 +0.020 A ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 N LIG 1 3.013 3.039 0.971 0.00 0.00 -0.079 NA ATOM 12 H LIG 1 3.405 2.170 1.337 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 1.667 2.931 0.405 0.00 0.00 +0.098 C ATOM 14 C LIG 1 0.834 1.920 1.204 0.00 0.00 +0.019 C ATOM 15 C LIG 1 1.310 0.479 1.017 0.00 0.00 +0.002 C ATOM 16 C LIG 1 1.377 0.097 -0.460 0.00 0.00 +0.000 C ATOM 17 C LIG 1 2.221 1.082 -1.265 0.00 0.00 +0.002 C ATOM 18 C LIG 1 1.742 2.522 -1.072 0.00 0.00 +0.019 C ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 613 REMARK Name = DCSD000665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.416 0.416 -1.824 0.00 0.00 +0.160 C ATOM 2 O LIG 1 0.086 -0.911 -1.975 0.00 0.00 -0.346 OA ATOM 3 C LIG 1 -0.703 -1.911 -1.336 0.00 0.00 +0.160 C ATOM 4 C LIG 1 0.200 -2.722 -0.411 0.00 0.00 +0.105 C ATOM 5 N LIG 1 0.576 -2.006 0.823 0.00 0.00 -0.266 NA ATOM 6 C LIG 1 1.369 -2.892 1.679 0.00 0.00 +0.090 C ATOM 7 C LIG 1 1.298 -0.747 0.565 0.00 0.00 +0.099 C ATOM 8 C LIG 1 0.385 0.461 0.664 0.00 0.00 -0.007 A ATOM 9 C LIG 1 0.286 1.076 1.932 0.00 0.00 -0.003 A ATOM 10 C LIG 1 -0.536 2.181 2.147 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.286 2.692 1.099 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -1.214 2.094 -0.157 0.00 0.00 -0.002 A ATOM 13 C LIG 1 -0.387 0.973 -0.401 0.00 0.00 +0.006 A ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 1.734 2.909 -4.606 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.551 2.285 -4.999 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -0.145 1.478 -4.099 0.00 0.00 -0.002 A ATOM 17 C LIG 1 0.343 1.296 -2.805 0.00 0.00 +0.009 A ATOM 18 C LIG 1 1.526 1.920 -2.411 0.00 0.00 -0.002 A ATOM 19 C LIG 1 2.222 2.727 -3.312 0.00 0.00 -0.000 A ENDBRANCH 1 17 TORSDOF 1 ENDMDL MODEL 614 REMARK Name = DCSD000666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.996 -2.746 0.916 0.00 0.00 +0.043 C ATOM 2 C LIG 1 -1.598 -2.298 2.259 0.00 0.00 +0.103 C ATOM 3 C LIG 1 -1.029 -0.941 2.720 0.00 0.00 +0.052 C ATOM 4 C LIG 1 -1.209 0.136 1.643 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.627 -0.323 0.295 0.00 0.00 +0.179 C ATOM 6 C LIG 1 -1.168 -1.682 -0.177 0.00 0.00 +0.126 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -0.521 -2.128 -1.415 0.00 0.00 -0.130 NA ATOM 8 H LIG 1 -0.541 -3.100 -1.623 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.274 -1.435 -2.083 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 2 10 ATOM 10 N LIG 1 -1.355 -3.328 3.271 0.00 0.00 -0.130 NA ATOM 11 H LIG 1 -1.390 -3.057 4.228 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.367 -4.279 2.979 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 5 13 ATOM 13 O LIG 1 0.797 -0.356 0.347 0.00 0.00 -0.219 OA ATOM 14 H LIG 1 1.034 -1.055 0.975 0.00 0.00 +0.000 HD ENDBRANCH 5 13 BRANCH 4 15 ATOM 15 O LIG 1 -0.578 1.343 2.062 0.00 0.00 -0.326 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.240 2.485 1.531 0.00 0.00 +0.269 C ATOM 17 O LIG 1 -1.729 3.323 2.587 0.00 0.00 -0.326 OA ATOM 18 C LIG 1 -0.815 4.416 2.798 0.00 0.00 +0.180 C ATOM 19 C LIG 1 0.336 4.235 1.812 0.00 0.00 +0.183 C ATOM 20 C LIG 1 -0.244 3.326 0.748 0.00 0.00 +0.237 C BRANCH 20 21 ATOM 21 O LIG 1 -0.951 4.096 -0.216 0.00 0.00 -0.215 OA ATOM 22 H LIG 1 -1.301 3.471 -0.871 0.00 0.00 +0.000 HD ENDBRANCH 20 21 BRANCH 18 23 ATOM 23 C LIG 1 -1.585 5.712 2.586 0.00 0.00 +0.214 C BRANCH 23 24 ATOM 24 O LIG 1 -2.632 5.779 3.538 0.00 0.00 -0.218 OA ATOM 25 H LIG 1 -3.107 6.612 3.382 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 18 23 BRANCH 19 26 ATOM 26 O LIG 1 1.407 3.550 2.457 0.00 0.00 -0.327 OA BRANCH 26 27 ATOM 27 C LIG 1 2.351 4.461 3.000 0.00 0.00 +0.256 C ATOM 28 O LIG 1 3.334 4.769 2.010 0.00 0.00 -0.328 OA ATOM 29 C LIG 1 4.331 5.689 2.471 0.00 0.00 +0.170 C ATOM 30 C LIG 1 5.109 5.071 3.636 0.00 0.00 +0.212 C ATOM 31 C LIG 1 4.143 4.688 4.761 0.00 0.00 +0.207 C ATOM 32 C LIG 1 3.005 3.808 4.228 0.00 0.00 +0.181 C BRANCH 32 33 ATOM 33 N LIG 1 2.003 3.606 5.280 0.00 0.00 -0.125 NA ATOM 34 H LIG 1 1.081 3.359 5.000 0.00 0.00 +0.000 HD ATOM 35 H LIG 1 2.325 3.522 6.217 0.00 0.00 +0.000 HD ENDBRANCH 32 33 BRANCH 30 36 ATOM 36 O LIG 1 6.055 6.011 4.149 0.00 0.00 -0.218 OA ATOM 37 H LIG 1 5.543 6.775 4.451 0.00 0.00 +0.000 HD ENDBRANCH 30 36 BRANCH 31 38 ATOM 38 O LIG 1 4.849 3.994 5.787 0.00 0.00 -0.219 OA ATOM 39 H LIG 1 5.200 3.185 5.383 0.00 0.00 +0.000 HD ENDBRANCH 31 38 BRANCH 29 40 ATOM 40 C LIG 1 5.218 6.033 1.280 0.00 0.00 +0.141 C BRANCH 40 41 ATOM 41 N LIG 1 4.429 6.593 0.234 0.00 0.00 -0.129 NA ATOM 42 H LIG 1 4.866 7.181 -0.468 0.00 0.00 +0.000 HD ATOM 43 H LIG 1 3.490 6.249 0.070 0.00 0.00 +0.000 HD ENDBRANCH 40 41 ENDBRANCH 29 40 ENDBRANCH 26 27 ENDBRANCH 19 26 ENDBRANCH 15 16 ENDBRANCH 4 15 BRANCH 3 44 ATOM 44 O LIG 1 -1.698 -0.519 3.909 0.00 0.00 -0.328 OA BRANCH 44 45 ATOM 45 C LIG 1 -0.837 0.242 4.741 0.00 0.00 +0.523 C ATOM 46 O LIG 1 -1.375 1.557 4.900 0.00 0.00 -0.328 OA ATOM 47 C LIG 1 -2.690 1.563 5.468 0.00 0.00 +0.170 C ATOM 48 C LIG 1 -2.650 0.967 6.879 0.00 0.00 +0.212 C ATOM 49 C LIG 1 -2.073 -0.451 6.828 0.00 0.00 +0.207 C ATOM 50 C LIG 1 -0.723 -0.466 6.099 0.00 0.00 +0.181 C BRANCH 50 51 ATOM 51 N LIG 1 -0.281 -1.850 5.907 0.00 0.00 -0.125 NA ATOM 52 H LIG 1 0.373 -2.031 5.180 0.00 0.00 +0.000 HD ATOM 53 H LIG 1 -0.489 -2.507 6.623 0.00 0.00 +0.000 HD ENDBRANCH 50 51 BRANCH 49 54 ATOM 54 O LIG 1 -1.914 -0.955 8.152 0.00 0.00 -0.219 OA ATOM 55 H LIG 1 -1.278 -0.371 8.594 0.00 0.00 +0.000 HD ENDBRANCH 49 54 BRANCH 48 56 ATOM 56 O LIG 1 -3.970 0.902 7.423 0.00 0.00 -0.218 OA ATOM 57 H LIG 1 -4.482 0.333 6.829 0.00 0.00 +0.000 HD ENDBRANCH 48 56 BRANCH 47 58 ATOM 58 C LIG 1 -3.188 3.003 5.446 0.00 0.00 +0.141 C BRANCH 58 59 ATOM 59 N LIG 1 -4.513 3.067 5.967 0.00 0.00 -0.129 NA ATOM 60 H LIG 1 -4.865 3.940 6.343 0.00 0.00 +0.000 HD ATOM 61 H LIG 1 -5.165 2.313 5.781 0.00 0.00 +0.000 HD ENDBRANCH 58 59 ENDBRANCH 47 58 ENDBRANCH 44 45 ENDBRANCH 3 44 TORSDOF 22 ENDMDL MODEL 615 REMARK Name = DCSD000667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.679 -3.198 2.173 0.00 0.00 +0.009 A ATOM 2 C LIG 1 -1.881 -2.981 3.536 0.00 0.00 +0.038 A ATOM 3 C LIG 1 -2.115 -1.690 4.010 0.00 0.00 +0.156 A ATOM 4 C LIG 1 -2.147 -0.616 3.121 0.00 0.00 +0.101 A ATOM 5 C LIG 1 -1.945 -0.832 1.758 0.00 0.00 +0.169 A ATOM 6 C LIG 1 -1.711 -2.123 1.284 0.00 0.00 +0.063 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -1.979 0.347 0.783 0.00 0.00 -0.310 NA ATOM 8 C LIG 1 -2.257 1.672 1.489 0.00 0.00 +0.335 C ATOM 9 C LIG 1 -0.622 0.452 0.092 0.00 0.00 +0.335 C ATOM 10 C LIG 1 -3.090 0.109 -0.236 0.00 0.00 +0.335 C ENDBRANCH 5 7 BRANCH 3 11 ATOM 11 O LIG 1 -2.312 -1.479 5.340 0.00 0.00 -0.410 OA BRANCH 11 12 ATOM 12 C LIG 1 -1.147 -1.216 6.096 0.00 0.00 +0.409 C ATOM 13 O LIG 1 -0.030 -1.182 5.580 0.00 0.00 -0.226 OA ATOM 14 N LIG 1 -1.391 -1.005 7.457 0.00 0.00 -0.242 N ATOM 15 C LIG 1 -2.720 -1.044 8.059 0.00 0.00 +0.118 C ATOM 16 C LIG 1 -0.288 -0.722 8.364 0.00 0.00 +0.118 C ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 616 REMARK Name = DCSD000668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.123 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.020 A ENDROOT BRANCH 6 8 ATOM 8 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.077 S ATOM 9 O LIG 1 -1.169 1.244 1.924 0.00 0.00 -0.152 OA ATOM 10 O LIG 1 -0.152 0.617 4.137 0.00 0.00 -0.152 OA BRANCH 8 11 ATOM 11 N LIG 1 -1.678 -1.072 2.929 0.00 0.00 -0.078 NA ATOM 12 H LIG 1 -2.395 -1.192 2.204 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 -1.278 -2.291 3.647 0.00 0.00 +0.116 C ATOM 14 C LIG 1 -2.452 -2.943 4.295 0.00 0.00 +0.022 C ENDBRANCH 11 13 ENDBRANCH 8 11 ENDBRANCH 6 8 TORSDOF 3 ENDMDL MODEL 617 REMARK Name = DCSD000669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.971 0.712 0.530 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -3.300 0.382 0.808 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -3.640 -0.955 0.755 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -4.928 -1.607 0.990 0.00 0.00 +0.257 C ATOM 5 O LIG 1 -5.951 -1.016 1.281 0.00 0.00 -0.269 OA ATOM 6 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.193 N ATOM 7 C LIG 1 -3.392 -3.231 0.471 0.00 0.00 +0.257 C ATOM 8 O LIG 1 -2.846 -4.292 0.234 0.00 0.00 -0.269 OA ATOM 9 C LIG 1 -2.711 -1.936 0.442 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -1.394 -1.633 0.164 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -1.027 -0.285 0.212 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.287 C BRANCH 12 13 ATOM 13 O LIG 1 -6.360 -4.166 -0.298 0.00 0.00 -0.195 OA ATOM 14 H LIG 1 -5.674 -4.452 -0.925 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 2 ENDMDL MODEL 618 REMARK Name = DCSD000670 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.000 -2.204 -0.066 0.00 0.00 -0.161 N ATOM 2 H LIG 1 4.822 -2.415 0.510 0.00 0.00 -0.243 HD ATOM 3 C LIG 1 4.110 -2.536 -1.438 0.00 0.00 +0.348 C ATOM 4 O LIG 1 3.229 -2.356 -2.273 0.00 0.00 -0.248 OA ATOM 5 N LIG 1 5.371 -3.097 -1.696 0.00 0.00 -0.161 N ATOM 6 H LIG 1 5.999 -3.184 -0.902 0.00 0.00 +0.052 HD ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 3.008 -1.378 1.977 0.00 0.00 +0.075 A ATOM 8 C LIG 1 2.921 -1.630 0.608 0.00 0.00 +0.075 A ATOM 9 C LIG 1 1.756 -1.307 -0.088 0.00 0.00 -0.172 A ATOM 10 C LIG 1 0.678 -0.733 0.585 0.00 0.00 +0.142 A ATOM 11 C LIG 1 0.765 -0.481 1.955 0.00 0.00 +0.290 A ATOM 12 C LIG 1 1.930 -0.804 2.651 0.00 0.00 +0.445 A BRANCH 11 13 ATOM 13 N LIG 1 -0.333 0.103 2.640 0.00 0.00 +0.081 N ATOM 14 O LIG 1 -1.371 0.386 1.995 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 -0.234 0.322 3.872 0.00 0.00 -0.576 OA ENDBRANCH 11 13 ENDBRANCH 1 8 BRANCH 5 16 ATOM 16 C LIG 1 5.881 -3.560 -2.932 0.00 0.00 +0.075 A ATOM 17 C LIG 1 5.097 -3.485 -4.083 0.00 0.00 +0.053 A ATOM 18 C LIG 1 5.600 -3.942 -5.301 0.00 0.00 +0.077 A ATOM 19 C LIG 1 6.887 -4.474 -5.368 0.00 0.00 +0.290 A ATOM 20 C LIG 1 7.672 -4.550 -4.217 0.00 0.00 +0.142 A ATOM 21 C LIG 1 7.168 -4.093 -2.999 0.00 0.00 -0.172 A BRANCH 19 22 ATOM 22 N LIG 1 7.400 -4.940 -6.608 0.00 0.00 +0.081 N ATOM 23 O LIG 1 6.678 -4.863 -7.631 0.00 0.00 +0.042 OA ATOM 24 O LIG 1 8.560 -5.415 -6.646 0.00 0.00 -0.576 OA ENDBRANCH 19 22 ENDBRANCH 5 16 TORSDOF 4 ENDMDL MODEL 619 REMARK Name = DCSD000671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.576 1.639 -1.540 0.00 0.00 +0.073 C ATOM 2 C LIG 1 2.161 1.196 -1.155 0.00 0.00 +0.082 C ATOM 3 C LIG 1 2.104 -0.256 -0.670 0.00 0.00 +0.073 C ATOM 4 C LIG 1 3.181 -1.069 -0.762 0.00 0.00 +0.051 C ATOM 5 N LIG 1 4.375 -0.571 -1.257 0.00 0.00 -0.221 N ATOM 6 H LIG 1 5.165 -1.205 -1.303 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 3.215 -2.519 -0.363 0.00 0.00 +0.049 C ATOM 8 C LIG 1 4.597 0.754 -1.598 0.00 0.00 +0.051 C ATOM 9 C LIG 1 6.008 1.075 -2.012 0.00 0.00 +0.049 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 1.605 2.110 -0.102 0.00 0.00 -0.008 A ATOM 11 C LIG 1 2.225 2.198 1.144 0.00 0.00 +0.072 A ATOM 12 C LIG 1 1.708 3.047 2.122 0.00 0.00 +0.290 A ATOM 13 C LIG 1 0.570 3.808 1.854 0.00 0.00 +0.075 A ATOM 14 C LIG 1 -0.050 3.720 0.608 0.00 0.00 +0.006 A ATOM 15 C LIG 1 0.467 2.872 -0.370 0.00 0.00 -0.003 A BRANCH 12 16 ATOM 16 N LIG 1 2.341 3.138 3.390 0.00 0.00 +0.081 N ATOM 17 O LIG 1 3.363 2.445 3.611 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 1.860 3.909 4.256 0.00 0.00 -0.576 OA ENDBRANCH 12 16 ENDBRANCH 2 10 BRANCH 1 19 ATOM 19 C LIG 1 3.772 3.077 -1.788 0.00 0.00 +0.339 C ATOM 20 O LIG 1 3.206 3.685 -2.678 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 4.655 3.552 -0.877 0.00 0.00 -0.444 OA BRANCH 21 22 ATOM 22 C LIG 1 4.951 4.948 -0.990 0.00 0.00 +0.226 C BRANCH 22 23 ATOM 23 C LIG 1 5.947 5.341 0.086 0.00 0.00 +0.120 C BRANCH 23 24 ATOM 24 N LIG 1 5.357 5.099 1.422 0.00 0.00 -0.265 NA ATOM 25 C LIG 1 4.434 6.175 1.755 0.00 0.00 +0.090 C BRANCH 24 26 ATOM 26 C LIG 1 6.416 4.988 2.416 0.00 0.00 +0.099 C BRANCH 26 30 ATOM 27 C LIG 1 8.310 1.139 2.320 0.00 0.00 +0.000 A ATOM 28 C LIG 1 6.968 1.266 1.959 0.00 0.00 -0.000 A ATOM 29 C LIG 1 6.353 2.517 1.990 0.00 0.00 -0.003 A ATOM 30 C LIG 1 7.079 3.642 2.382 0.00 0.00 -0.006 A ATOM 31 C LIG 1 8.420 3.515 2.743 0.00 0.00 -0.003 A ATOM 32 C LIG 1 9.036 2.264 2.712 0.00 0.00 -0.000 A ENDBRANCH 26 30 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 3 33 ATOM 33 C LIG 1 0.840 -0.697 -0.059 0.00 0.00 +0.339 C ATOM 34 O LIG 1 0.749 -1.070 1.096 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 -0.141 -0.605 -0.990 0.00 0.00 -0.442 OA ATOM 36 C LIG 1 -1.441 -1.001 -0.543 0.00 0.00 +0.256 C ENDBRANCH 33 35 ENDBRANCH 3 33 TORSDOF 11 ENDMDL MODEL 620 REMARK Name = DCSD000672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.105 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.099 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.010 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.870 -0.272 3.642 0.00 0.00 +0.389 C ATOM 8 O LIG 1 3.700 0.565 3.118 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 3.073 -0.810 4.796 0.00 0.00 -0.240 OA ENDBRANCH 5 7 TORSDOF 1 ENDMDL MODEL 621 REMARK Name = DCSD000673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.161 1.196 -1.155 0.00 0.00 +0.087 C ATOM 2 C LIG 1 3.576 1.639 -1.540 0.00 0.00 +0.073 C ATOM 3 C LIG 1 4.597 0.754 -1.598 0.00 0.00 +0.051 C ATOM 4 N LIG 1 4.375 -0.571 -1.257 0.00 0.00 -0.221 N ATOM 5 H LIG 1 5.165 -1.205 -1.303 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 3.181 -1.069 -0.762 0.00 0.00 +0.051 C ATOM 7 C LIG 1 3.215 -2.519 -0.363 0.00 0.00 +0.049 C ATOM 8 C LIG 1 6.008 1.075 -2.012 0.00 0.00 +0.049 C ATOM 9 C LIG 1 2.104 -0.256 -0.670 0.00 0.00 +0.073 C ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 0.622 0.819 -4.587 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.468 0.664 -3.489 0.00 0.00 +0.002 A ATOM 12 C LIG 1 1.231 1.385 -2.318 0.00 0.00 +0.056 A ATOM 13 C LIG 1 0.148 2.261 -2.246 0.00 0.00 +0.287 A ATOM 14 C LIG 1 -0.698 2.416 -3.345 0.00 0.00 +0.075 A ATOM 15 C LIG 1 -0.461 1.695 -4.515 0.00 0.00 +0.006 A BRANCH 13 16 ATOM 16 N LIG 1 -0.112 3.008 -1.064 0.00 0.00 +0.081 N ATOM 17 O LIG 1 0.411 4.140 -0.936 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 -0.856 2.512 -0.186 0.00 0.00 -0.576 OA ENDBRANCH 13 16 ENDBRANCH 1 12 BRANCH 2 19 ATOM 19 C LIG 1 3.772 3.077 -1.788 0.00 0.00 +0.339 C ATOM 20 O LIG 1 3.677 3.584 -2.890 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 4.060 3.680 -0.609 0.00 0.00 -0.442 OA ATOM 22 C LIG 1 4.278 5.092 -0.687 0.00 0.00 +0.256 C ENDBRANCH 19 21 ENDBRANCH 2 19 BRANCH 9 23 ATOM 23 C LIG 1 0.840 -0.697 -0.059 0.00 0.00 +0.339 C ATOM 24 O LIG 1 0.342 -0.157 0.912 0.00 0.00 -0.245 OA BRANCH 23 25 ATOM 25 O LIG 1 0.374 -1.760 -0.758 0.00 0.00 -0.442 OA ATOM 26 C LIG 1 -0.860 -2.306 -0.281 0.00 0.00 +0.256 C ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 6 ENDMDL MODEL 622 REMARK Name = DCSD000674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.161 1.196 -1.155 0.00 0.00 +0.087 C ATOM 2 C LIG 1 3.576 1.639 -1.540 0.00 0.00 +0.073 C ATOM 3 C LIG 1 4.597 0.754 -1.598 0.00 0.00 +0.051 C ATOM 4 N LIG 1 4.375 -0.571 -1.257 0.00 0.00 -0.221 N ATOM 5 H LIG 1 5.165 -1.205 -1.303 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 3.181 -1.069 -0.762 0.00 0.00 +0.051 C ATOM 7 C LIG 1 3.215 -2.519 -0.363 0.00 0.00 +0.049 C ATOM 8 C LIG 1 6.008 1.075 -2.012 0.00 0.00 +0.049 C ATOM 9 C LIG 1 2.104 -0.256 -0.670 0.00 0.00 +0.073 C ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 0.622 0.819 -4.587 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.468 0.664 -3.489 0.00 0.00 +0.002 A ATOM 12 C LIG 1 1.231 1.385 -2.318 0.00 0.00 +0.056 A ATOM 13 C LIG 1 0.148 2.261 -2.246 0.00 0.00 +0.287 A ATOM 14 C LIG 1 -0.698 2.416 -3.345 0.00 0.00 +0.075 A ATOM 15 C LIG 1 -0.461 1.695 -4.515 0.00 0.00 +0.006 A BRANCH 13 16 ATOM 16 N LIG 1 -0.112 3.008 -1.064 0.00 0.00 +0.081 N ATOM 17 O LIG 1 0.411 4.140 -0.936 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 -0.856 2.512 -0.186 0.00 0.00 -0.576 OA ENDBRANCH 13 16 ENDBRANCH 1 12 BRANCH 2 19 ATOM 19 C LIG 1 3.772 3.077 -1.788 0.00 0.00 +0.339 C ATOM 20 O LIG 1 4.044 3.877 -0.911 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 3.597 3.310 -3.111 0.00 0.00 -0.446 OA BRANCH 21 22 ATOM 22 C LIG 1 3.756 4.675 -3.513 0.00 0.00 +0.209 C BRANCH 22 23 ATOM 23 C LIG 1 3.534 4.803 -5.023 0.00 0.00 +0.044 C ATOM 24 C LIG 1 2.104 4.411 -5.386 0.00 0.00 +0.004 C ATOM 25 C LIG 1 4.535 3.951 -5.807 0.00 0.00 +0.004 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 2 19 BRANCH 9 26 ATOM 26 C LIG 1 0.840 -0.697 -0.059 0.00 0.00 +0.339 C ATOM 27 O LIG 1 0.342 -0.157 0.912 0.00 0.00 -0.245 OA BRANCH 26 28 ATOM 28 O LIG 1 0.374 -1.760 -0.758 0.00 0.00 -0.442 OA ATOM 29 C LIG 1 -0.860 -2.306 -0.281 0.00 0.00 +0.256 C ENDBRANCH 26 28 ENDBRANCH 9 26 TORSDOF 8 ENDMDL MODEL 623 REMARK Name = DCSD000675 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.970 -2.278 2.735 0.00 0.00 +0.274 C ATOM 2 O LIG 1 4.276 -3.464 2.557 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 4.659 -1.428 3.613 0.00 0.00 -0.150 N ATOM 4 H LIG 1 4.310 -0.474 3.671 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.008 A ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.090 A ATOM 8 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.153 A ATOM 9 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.038 A ATOM 10 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A BRANCH 8 11 ATOM 11 O LIG 1 1.739 -1.091 4.037 0.00 0.00 -0.424 OA BRANCH 11 12 ATOM 12 C LIG 1 1.095 -2.219 4.571 0.00 0.00 +0.322 C ATOM 13 O LIG 1 0.611 -3.139 3.926 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 1.080 -2.139 6.069 0.00 0.00 +0.122 C ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 3 15 ATOM 15 C LIG 1 5.778 -1.727 4.431 0.00 0.00 +0.192 A ATOM 16 S LIG 1 6.369 -0.433 5.391 0.00 0.00 +0.024 S ATOM 17 C LIG 1 7.577 -1.480 6.013 0.00 0.00 +0.342 A ATOM 18 C LIG 1 7.443 -2.730 5.446 0.00 0.00 +0.183 A ATOM 19 N LIG 1 6.412 -2.873 4.538 0.00 0.00 -0.214 NA BRANCH 17 20 ATOM 20 N LIG 1 8.504 -1.011 6.951 0.00 0.00 +0.089 N ATOM 21 O LIG 1 8.448 0.190 7.344 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 9.392 -1.792 7.401 0.00 0.00 -0.576 OA ENDBRANCH 17 20 ENDBRANCH 3 15 TORSDOF 5 ENDMDL MODEL 624 REMARK Name = DCSD000676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.420 4.793 -0.168 0.00 0.00 +0.078 C ATOM 2 N LIG 1 2.123 5.887 0.447 0.00 0.00 -0.260 NA ATOM 3 C LIG 1 1.060 5.874 1.428 0.00 0.00 +0.212 C ATOM 4 C LIG 1 -0.250 5.752 0.697 0.00 0.00 +0.270 C ATOM 5 O LIG 1 -1.032 6.701 0.630 0.00 0.00 -0.271 OA ATOM 6 N LIG 1 -0.551 4.507 0.188 0.00 0.00 -0.177 N ATOM 7 H LIG 1 -1.498 4.373 -0.156 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.316 3.398 0.093 0.00 0.00 +0.075 A ATOM 9 C LIG 1 -0.290 2.134 0.046 0.00 0.00 +0.023 A ATOM 10 C LIG 1 0.482 0.973 0.015 0.00 0.00 +0.077 A ATOM 11 C LIG 1 1.870 1.063 0.015 0.00 0.00 +0.290 A ATOM 12 C LIG 1 2.486 2.314 0.013 0.00 0.00 +0.078 A ATOM 13 C LIG 1 1.716 3.488 0.022 0.00 0.00 +0.039 A ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 5.604 5.012 -3.022 0.00 0.00 +0.000 A ATOM 15 C LIG 1 5.850 5.299 -1.679 0.00 0.00 +0.000 A ATOM 16 C LIG 1 4.813 5.227 -0.749 0.00 0.00 +0.002 A ATOM 17 C LIG 1 3.529 4.870 -1.162 0.00 0.00 +0.017 A ATOM 18 C LIG 1 3.283 4.583 -2.505 0.00 0.00 +0.002 A ATOM 19 C LIG 1 4.320 4.655 -3.434 0.00 0.00 +0.000 A ENDBRANCH 1 17 BRANCH 11 20 ATOM 20 N LIG 1 2.658 -0.118 -0.011 0.00 0.00 +0.081 N ATOM 21 O LIG 1 3.909 -0.015 -0.009 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 2.082 -1.233 -0.035 0.00 0.00 -0.576 OA ENDBRANCH 11 20 TORSDOF 2 ENDMDL MODEL 625 REMARK Name = DCSD000677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.161 1.196 -1.155 0.00 0.00 +0.082 C ATOM 2 C LIG 1 3.576 1.639 -1.540 0.00 0.00 +0.073 C ATOM 3 C LIG 1 4.597 0.754 -1.598 0.00 0.00 +0.051 C ATOM 4 N LIG 1 4.375 -0.571 -1.257 0.00 0.00 -0.221 N ATOM 5 H LIG 1 5.165 -1.205 -1.303 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 3.181 -1.069 -0.762 0.00 0.00 +0.051 C ATOM 7 C LIG 1 3.215 -2.519 -0.363 0.00 0.00 +0.049 C ATOM 8 C LIG 1 6.008 1.075 -2.012 0.00 0.00 +0.049 C ATOM 9 C LIG 1 2.104 -0.256 -0.670 0.00 0.00 +0.073 C ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 1.710 3.049 2.121 0.00 0.00 +0.006 A ATOM 11 C LIG 1 0.572 3.811 1.853 0.00 0.00 +0.075 A ATOM 12 C LIG 1 -0.049 3.722 0.608 0.00 0.00 +0.290 A ATOM 13 C LIG 1 0.468 2.872 -0.370 0.00 0.00 +0.072 A ATOM 14 C LIG 1 1.605 2.110 -0.102 0.00 0.00 -0.008 A ATOM 15 C LIG 1 2.226 2.199 1.143 0.00 0.00 -0.003 A BRANCH 12 16 ATOM 16 N LIG 1 -1.207 4.497 0.336 0.00 0.00 +0.081 N ATOM 17 O LIG 1 -1.751 4.403 -0.791 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 -1.656 5.255 1.230 0.00 0.00 -0.576 OA ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 2 19 ATOM 19 C LIG 1 3.772 3.077 -1.788 0.00 0.00 +0.339 C ATOM 20 O LIG 1 4.515 3.776 -1.124 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 3.001 3.437 -2.843 0.00 0.00 -0.446 OA BRANCH 21 22 ATOM 22 C LIG 1 3.083 4.818 -3.210 0.00 0.00 +0.209 C ATOM 23 C LIG 1 2.175 5.068 -4.395 0.00 0.00 +0.051 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 2 19 BRANCH 9 24 ATOM 24 C LIG 1 0.840 -0.697 -0.059 0.00 0.00 +0.339 C ATOM 25 O LIG 1 0.749 -1.070 1.096 0.00 0.00 -0.245 OA BRANCH 24 26 ATOM 26 O LIG 1 -0.141 -0.605 -0.990 0.00 0.00 -0.442 OA ATOM 27 C LIG 1 -1.441 -1.001 -0.543 0.00 0.00 +0.256 C ENDBRANCH 24 26 ENDBRANCH 9 24 TORSDOF 7 ENDMDL MODEL 626 REMARK Name = DCSD000678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.695 -1.961 1.777 0.00 0.00 +0.113 C ENDROOT BRANCH 1 2 ATOM 2 S LIG 1 -2.326 -3.645 1.199 0.00 0.00 -0.129 S BRANCH 2 3 ATOM 3 C LIG 1 -3.928 -4.399 1.560 0.00 0.00 +0.104 C BRANCH 3 8 ATOM 4 C LIG 1 -3.887 -6.915 2.064 0.00 0.00 +0.052 A ATOM 5 S LIG 1 -3.974 -8.391 1.195 0.00 0.00 -0.069 S ATOM 6 C LIG 1 -4.108 -7.496 -0.263 0.00 0.00 +0.104 A ATOM 7 N LIG 1 -4.094 -6.187 -0.149 0.00 0.00 -0.245 NA ATOM 8 C LIG 1 -3.967 -5.856 1.185 0.00 0.00 +0.077 A BRANCH 6 9 ATOM 9 C LIG 1 -4.231 -8.224 -1.545 0.00 0.00 +0.126 C BRANCH 9 10 ATOM 10 N LIG 1 -2.978 -8.794 -1.987 0.00 0.00 -0.265 NA ATOM 11 C LIG 1 -3.204 -9.909 -2.915 0.00 0.00 +0.090 C ATOM 12 C LIG 1 -2.132 -7.779 -2.627 0.00 0.00 +0.090 C ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 3 8 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 13 ATOM 13 C LIG 1 -3.542 -1.182 0.780 0.00 0.00 +0.263 C BRANCH 13 14 ATOM 14 N LIG 1 -2.891 -1.006 -0.498 0.00 0.00 -0.027 N ATOM 15 H LIG 1 -1.966 -1.411 -0.578 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 -3.410 -0.342 -1.611 0.00 0.00 +0.424 C ATOM 17 C LIG 1 -4.633 0.231 -1.606 0.00 0.00 +0.448 C BRANCH 16 18 ATOM 18 N LIG 1 -2.646 -0.261 -2.781 0.00 0.00 -0.023 N ATOM 19 H LIG 1 -3.087 0.236 -3.548 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -1.327 -0.791 -3.031 0.00 0.00 +0.306 C ENDBRANCH 16 18 BRANCH 17 21 ATOM 21 N LIG 1 -5.121 0.896 -2.762 0.00 0.00 +0.096 N ATOM 22 O LIG 1 -5.399 2.099 -2.652 0.00 0.00 +0.042 OA ATOM 23 O LIG 1 -5.234 0.227 -3.799 0.00 0.00 -0.576 OA ENDBRANCH 17 21 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 10 ENDMDL MODEL 627 REMARK Name = DCSD000679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.103 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.076 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.008 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.857 -0.275 3.632 0.00 0.00 +0.286 C ATOM 8 O LIG 1 3.682 0.539 3.177 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 3.056 -0.869 4.876 0.00 0.00 -0.084 N ATOM 10 H LIG 1 3.878 -0.666 5.435 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 2.363 -1.519 5.231 0.00 0.00 +0.000 HD ENDBRANCH 5 7 TORSDOF 1 ENDMDL MODEL 628 REMARK Name = DCSD000680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.253 -3.004 -3.416 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -2.298 -2.652 -2.562 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -3.566 -2.389 -3.082 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.788 -2.479 -4.456 0.00 0.00 +0.075 A ATOM 5 C LIG 1 -2.743 -2.831 -5.310 0.00 0.00 +0.290 A ATOM 6 C LIG 1 -1.475 -3.093 -4.790 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -2.969 -2.922 -6.709 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -4.117 -2.682 -7.156 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -2.015 -3.240 -7.460 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 -2.059 -2.556 -1.087 0.00 0.00 +0.197 C BRANCH 10 11 ATOM 11 S LIG 1 -1.128 -1.072 -0.784 0.00 0.00 +0.062 S ATOM 12 O LIG 1 -1.984 0.051 -1.115 0.00 0.00 -0.156 OA ATOM 13 O LIG 1 0.170 -1.224 -1.410 0.00 0.00 -0.156 OA BRANCH 11 14 ATOM 14 N LIG 1 -0.965 -1.146 0.914 0.00 0.00 -0.080 NA ATOM 15 H LIG 1 -1.701 -0.695 1.472 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -0.407 -2.363 1.530 0.00 0.00 +0.136 C ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 4 ENDMDL MODEL 629 REMARK Name = DCSD000681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.127 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.020 A ENDROOT BRANCH 6 8 ATOM 8 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.093 S ATOM 9 O LIG 1 -1.461 0.880 1.827 0.00 0.00 -0.148 OA ATOM 10 O LIG 1 -0.028 1.020 3.893 0.00 0.00 -0.148 OA BRANCH 8 11 ATOM 11 N LIG 1 -1.411 -1.148 3.444 0.00 0.00 -0.074 N ATOM 12 C LIG 1 -1.908 -2.147 2.457 0.00 0.00 +0.166 C BRANCH 11 13 ATOM 13 N LIG 1 -2.383 -0.805 4.500 0.00 0.00 +0.066 NA ATOM 14 O LIG 1 -2.711 -1.795 5.163 0.00 0.00 -0.124 OA ENDBRANCH 11 13 ENDBRANCH 8 11 ENDBRANCH 6 8 TORSDOF 3 ENDMDL MODEL 630 REMARK Name = DCSD000682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.123 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.020 A ENDROOT BRANCH 6 8 ATOM 8 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.077 S ATOM 9 O LIG 1 -1.169 1.244 1.924 0.00 0.00 -0.152 OA ATOM 10 O LIG 1 -0.152 0.617 4.137 0.00 0.00 -0.152 OA BRANCH 8 11 ATOM 11 N LIG 1 -1.678 -1.072 2.929 0.00 0.00 -0.076 NA ATOM 12 H LIG 1 -2.395 -1.192 2.204 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -1.278 -2.291 3.647 0.00 0.00 +0.136 C ENDBRANCH 8 11 ENDBRANCH 6 8 TORSDOF 2 ENDMDL MODEL 631 REMARK Name = DCSD000683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.240 -0.424 3.336 0.00 0.00 -0.001 A ATOM 2 C LIG 1 0.353 -0.894 2.164 0.00 0.00 -0.003 A ATOM 3 C LIG 1 1.552 -1.605 2.225 0.00 0.00 -0.001 A ATOM 4 C LIG 1 2.158 -1.845 3.458 0.00 0.00 +0.018 A ATOM 5 C LIG 1 1.565 -1.375 4.630 0.00 0.00 +0.087 A ATOM 6 C LIG 1 0.366 -0.664 4.569 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 2.179 -1.616 5.876 0.00 0.00 -0.130 N ATOM 8 H LIG 1 3.047 -2.133 5.886 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 N LIG 1 1.510 -1.424 7.062 0.00 0.00 +0.004 NA ATOM 10 H LIG 1 1.317 -2.335 7.476 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 2.137 -0.949 7.710 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 2 12 ATOM 12 C LIG 1 -0.299 -0.637 0.836 0.00 0.00 +0.141 C BRANCH 12 13 ATOM 13 N LIG 1 -1.469 -1.506 0.618 0.00 0.00 -0.077 NA ATOM 14 H LIG 1 -1.242 -2.508 0.577 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 S LIG 1 -2.737 -0.959 -0.386 0.00 0.00 +0.059 S ATOM 16 O LIG 1 -3.589 -2.088 -0.707 0.00 0.00 -0.156 OA ATOM 17 O LIG 1 -3.299 0.264 0.154 0.00 0.00 -0.156 OA ATOM 18 C LIG 1 -1.831 -0.542 -1.858 0.00 0.00 +0.198 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 2 12 TORSDOF 5 ENDMDL MODEL 632 REMARK Name = DCSD000684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.932 -5.237 -2.912 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -1.413 -4.337 -1.957 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.559 -3.889 -0.925 0.00 0.00 +0.088 A ATOM 4 N LIG 1 -0.895 -3.002 0.087 0.00 0.00 -0.231 NA ATOM 5 C LIG 1 0.143 -2.812 0.867 0.00 0.00 +0.151 A ATOM 6 S LIG 1 1.570 -3.663 0.460 0.00 0.00 -0.059 S ATOM 7 C LIG 1 0.755 -4.363 -0.888 0.00 0.00 +0.049 A ATOM 8 C LIG 1 1.245 -5.267 -1.845 0.00 0.00 +0.008 A ATOM 9 C LIG 1 0.380 -5.695 -2.855 0.00 0.00 +0.001 A ENDROOT BRANCH 5 10 ATOM 10 S LIG 1 0.051 -1.720 2.273 0.00 0.00 -0.012 S BRANCH 10 11 ATOM 11 N LIG 1 -1.085 -0.630 1.713 0.00 0.00 -0.218 NA ATOM 12 C LIG 1 -2.039 -0.061 2.683 0.00 0.00 +0.116 C ATOM 13 C LIG 1 -3.184 0.652 1.972 0.00 0.00 +0.160 C ATOM 14 O LIG 1 -2.680 1.678 1.120 0.00 0.00 -0.351 OA ATOM 15 C LIG 1 -1.816 1.124 0.130 0.00 0.00 +0.160 C ATOM 16 C LIG 1 -0.631 0.425 0.790 0.00 0.00 +0.116 C ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 633 REMARK Name = DCSD000685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.288 -0.708 -0.286 0.00 0.00 +0.339 C ATOM 2 O LIG 1 -0.721 -1.769 -0.715 0.00 0.00 -0.249 OA ATOM 3 N LIG 1 0.329 0.305 -1.034 0.00 0.00 -0.185 N ATOM 4 H LIG 1 0.489 0.252 -2.035 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.768 1.391 -0.196 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.228 1.053 1.184 0.00 0.00 +0.140 C ATOM 7 N LIG 1 -0.316 -0.274 1.047 0.00 0.00 -0.185 N ATOM 8 H LIG 1 -0.716 -0.811 1.809 0.00 0.00 +0.000 HD ENDROOT TORSDOF 0 ENDMDL MODEL 634 REMARK Name = DCSD000686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ALA A 1 -1.782 -0.569 1.211 0.00 0.00 +0.176 C ATOM 2 CB ALA A 1 -2.245 -2.015 1.300 0.00 0.00 +0.031 C ENDROOT BRANCH 1 3 ATOM 3 C ALA A 1 -1.604 0.121 2.574 0.00 0.00 +0.380 C ATOM 4 OXT ALA A 1 -0.430 0.535 2.801 0.00 0.00 -0.244 OA ATOM 5 O ALA A 1 -2.630 0.195 3.306 0.00 0.00 -0.244 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 N ALA A 1 -2.682 0.184 0.368 0.00 0.00 -0.207 NA ATOM 7 H ALA A 1 -3.051 -0.420 -0.372 0.00 0.00 +0.000 HD ATOM 8 C ACE A 0 -2.007 1.322 -0.250 0.00 0.00 +0.108 C ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 635 REMARK Name = DCSD000687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.070 A ATOM 2 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.015 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 5 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.001 A ATOM 10 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.017 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 4.323 -2.005 -1.197 0.00 0.00 -0.212 N ATOM 12 H LIG 1 4.167 -1.091 -0.788 0.00 0.00 +0.000 HD BRANCH 11 16 ATOM 13 C LIG 1 7.490 -2.147 -3.942 0.00 0.00 +0.000 A ATOM 14 C LIG 1 6.402 -3.007 -4.088 0.00 0.00 +0.001 A ATOM 15 C LIG 1 5.348 -2.959 -3.175 0.00 0.00 +0.017 A ATOM 16 C LIG 1 5.384 -2.052 -2.116 0.00 0.00 +0.070 A ATOM 17 C LIG 1 6.472 -1.192 -1.970 0.00 0.00 +0.017 A ATOM 18 C LIG 1 7.526 -1.240 -2.884 0.00 0.00 +0.001 A ENDBRANCH 11 16 ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 636 REMARK Name = DCSD000688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.066 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.004 A ATOM 3 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.002 A ATOM 4 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.010 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 3.953 -2.268 2.719 0.00 0.00 +0.100 C ATOM 8 N LIG 1 4.825 -2.767 3.300 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 C LIG 1 1.720 -1.082 4.169 0.00 0.00 +0.122 C ATOM 10 CL LIG 1 2.834 0.118 4.857 0.00 0.00 -0.108 Cl ENDBRANCH 2 9 TORSDOF 2 ENDMDL MODEL 637 REMARK Name = DCSD000689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.855 -1.706 3.914 0.00 0.00 +0.036 A ATOM 2 C LIG 1 1.054 -1.733 2.535 0.00 0.00 +0.157 A ATOM 3 F LIG 1 0.577 -2.763 1.821 0.00 0.00 -0.203 F ATOM 4 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.112 A ATOM 5 C LIG 1 2.221 0.378 2.664 0.00 0.00 +0.170 A ATOM 6 O LIG 1 2.865 1.362 1.956 0.00 0.00 -0.471 OA ATOM 7 C LIG 1 2.865 2.605 2.657 0.00 0.00 +0.228 C ATOM 8 C LIG 1 3.450 2.460 4.054 0.00 0.00 +0.129 C ATOM 9 N LIG 1 2.624 1.466 4.811 0.00 0.00 -0.322 N ATOM 10 C LIG 1 2.447 1.567 6.081 0.00 0.00 +0.086 C ATOM 11 C LIG 1 1.631 0.590 6.867 0.00 0.00 +0.136 C ATOM 12 C LIG 1 1.151 -0.629 6.128 0.00 0.00 +0.205 C ATOM 13 O LIG 1 0.601 -1.567 6.694 0.00 0.00 -0.286 OA ATOM 14 C LIG 1 4.906 1.998 4.057 0.00 0.00 +0.028 C ATOM 15 C LIG 1 2.055 0.403 4.059 0.00 0.00 +0.099 A ATOM 16 C LIG 1 1.356 -0.639 4.672 0.00 0.00 +0.060 A ENDROOT BRANCH 4 17 ATOM 17 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.300 N ATOM 18 C LIG 1 3.137 -1.375 0.006 0.00 0.00 +0.108 C ATOM 19 C LIG 1 3.435 -0.891 -1.415 0.00 0.00 +0.094 C ATOM 20 N LIG 1 2.272 -1.081 -2.291 0.00 0.00 -0.269 NA ATOM 21 C LIG 1 2.587 -0.666 -3.657 0.00 0.00 +0.090 C ATOM 22 C LIG 1 1.128 -0.322 -1.772 0.00 0.00 +0.094 C ATOM 23 C LIG 1 0.753 -0.786 -0.363 0.00 0.00 +0.108 C ENDBRANCH 4 17 BRANCH 11 24 ATOM 24 C LIG 1 2.347 0.215 8.131 0.00 0.00 +0.392 C ATOM 25 O LIG 1 1.781 0.598 9.194 0.00 0.00 -0.240 OA ATOM 26 O LIG 1 3.419 -0.432 7.973 0.00 0.00 -0.240 OA ENDBRANCH 11 24 TORSDOF 2 ENDMDL MODEL 638 REMARK Name = DCSD000690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.915 4.293 1.722 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -1.291 3.144 1.028 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -0.363 2.354 0.313 0.00 0.00 +0.208 A ATOM 4 N LIG 1 -0.951 1.292 -0.378 0.00 0.00 -0.039 NA ATOM 5 C LIG 1 -0.431 0.254 -0.954 0.00 0.00 +0.326 C ATOM 6 C LIG 1 0.987 -0.088 -1.033 0.00 0.00 +0.104 A ATOM 7 C LIG 1 2.032 0.779 -0.764 0.00 0.00 +0.107 A ATOM 8 S LIG 1 3.571 0.071 -1.089 0.00 0.00 -0.075 S ATOM 9 C LIG 1 2.882 -1.425 -1.488 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.752 -2.562 -1.858 0.00 0.00 +0.038 C ATOM 11 N LIG 1 2.030 2.048 -0.304 0.00 0.00 -0.202 N ATOM 12 H LIG 1 2.926 2.524 -0.255 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 1.512 -1.381 -1.419 0.00 0.00 +0.011 A ATOM 14 C LIG 1 0.981 2.748 0.309 0.00 0.00 +0.114 A ATOM 15 C LIG 1 1.342 3.925 1.012 0.00 0.00 +0.020 A ATOM 16 C LIG 1 0.409 4.689 1.710 0.00 0.00 +0.002 A ENDROOT BRANCH 5 17 ATOM 17 N LIG 1 -1.216 -0.621 -1.565 0.00 0.00 -0.188 N ATOM 18 C LIG 1 -1.070 -0.911 -3.003 0.00 0.00 +0.220 C ATOM 19 C LIG 1 -2.435 -0.772 -3.670 0.00 0.00 +0.124 C ATOM 20 N LIG 1 -3.442 -1.602 -2.991 0.00 0.00 -0.265 NA ATOM 21 C LIG 1 -4.729 -1.508 -3.679 0.00 0.00 +0.090 C ATOM 22 C LIG 1 -3.583 -1.204 -1.582 0.00 0.00 +0.124 C ATOM 23 C LIG 1 -2.261 -1.359 -0.835 0.00 0.00 +0.220 C ENDBRANCH 5 17 TORSDOF 1 ENDMDL MODEL 639 REMARK Name = DCSD000691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.328 2.619 1.236 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -5.312 1.680 0.007 0.00 0.00 +0.000 C ATOM 3 C LIG 1 -3.916 1.387 -0.441 0.00 0.00 +0.000 C ATOM 4 C LIG 1 -2.919 0.292 -0.684 0.00 0.00 +0.042 C ATOM 5 C LIG 1 -3.542 -1.107 -0.013 0.00 0.00 +0.094 C ATOM 6 C LIG 1 -2.715 -1.383 1.152 0.00 0.00 +0.011 C ATOM 7 C LIG 1 -1.641 -0.727 1.654 0.00 0.00 +0.004 C ATOM 8 C LIG 1 -0.898 0.454 1.205 0.00 0.00 +0.014 C ATOM 9 C LIG 1 0.706 0.169 1.151 0.00 0.00 +0.000 C ATOM 10 C LIG 1 1.575 1.276 0.221 0.00 0.00 +0.017 C ATOM 11 C LIG 1 2.980 0.778 -0.382 0.00 0.00 -0.006 C ATOM 12 C LIG 1 2.922 -0.677 -1.219 0.00 0.00 +0.015 C ATOM 13 C LIG 1 4.310 -1.530 -1.308 0.00 0.00 +0.025 C ATOM 14 C LIG 1 5.060 -1.574 0.050 0.00 0.00 +0.152 C ATOM 15 O LIG 1 6.035 -2.334 0.257 0.00 0.00 -0.223 OA ATOM 16 C LIG 1 4.820 -0.489 0.920 0.00 0.00 +0.033 C ATOM 17 C LIG 1 5.221 -0.904 -2.430 0.00 0.00 +0.002 C ATOM 18 C LIG 1 3.949 -3.003 -1.733 0.00 0.00 +0.002 C ATOM 19 C LIG 1 1.877 -1.436 -0.505 0.00 0.00 -0.004 C ATOM 20 C LIG 1 3.936 0.518 0.710 0.00 0.00 +0.002 C ATOM 21 C LIG 1 3.560 1.889 -1.331 0.00 0.00 -0.001 C ATOM 22 C LIG 1 0.637 1.631 -0.865 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -0.683 1.377 -1.033 0.00 0.00 -0.035 C ATOM 24 C LIG 1 0.985 -1.103 0.458 0.00 0.00 -0.000 C ATOM 25 C LIG 1 1.315 0.130 2.600 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -1.228 1.702 2.104 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -4.957 -0.845 0.322 0.00 0.00 +0.011 C ATOM 28 C LIG 1 -1.520 0.773 -0.239 0.00 0.00 -0.053 C ATOM 29 C LIG 1 -5.716 0.297 0.362 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -6.169 2.251 -1.147 0.00 0.00 +0.000 C ENDROOT BRANCH 5 31 ATOM 31 C LIG 1 -3.396 -2.198 -1.051 0.00 0.00 +0.364 C ATOM 32 O LIG 1 -4.485 -2.696 -1.452 0.00 0.00 -0.246 OA ATOM 33 O LIG 1 -2.209 -2.472 -1.383 0.00 0.00 -0.246 OA ENDBRANCH 5 31 TORSDOF 1 ENDMDL MODEL 640 REMARK Name = DCSD000692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.705 -2.753 -0.388 0.00 0.00 +0.085 C ATOM 2 C LIG 1 1.659 -2.169 -1.449 0.00 0.00 +0.016 C ATOM 3 C LIG 1 1.250 -0.762 -1.910 0.00 0.00 +0.044 C ATOM 4 C LIG 1 1.238 0.170 -0.710 0.00 0.00 +0.040 C ATOM 5 N LIG 1 0.625 1.497 -1.003 0.00 0.00 -0.329 N ATOM 6 C LIG 1 1.192 2.410 -2.006 0.00 0.00 +0.130 C ATOM 7 C LIG 1 -0.374 1.677 -0.213 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -0.631 0.523 0.684 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -1.754 0.516 1.568 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.547 1.599 1.607 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.297 2.761 0.771 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -1.282 2.837 -0.107 0.00 0.00 +0.017 A ATOM 13 C LIG 1 0.314 -0.355 0.342 0.00 0.00 +0.048 C ATOM 14 C LIG 1 0.427 -1.769 0.752 0.00 0.00 +0.176 C ATOM 15 O LIG 1 0.224 -2.112 1.912 0.00 0.00 -0.291 OA ENDROOT BRANCH 1 16 ATOM 16 C LIG 1 1.252 -4.072 0.150 0.00 0.00 +0.115 C BRANCH 16 21 ATOM 17 C LIG 1 1.552 -6.625 -2.382 0.00 0.00 +0.119 A ATOM 18 N LIG 1 0.219 -6.677 -2.057 0.00 0.00 -0.229 N ATOM 19 H LIG 1 -0.463 -7.308 -2.470 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -0.045 -5.769 -1.112 0.00 0.00 +0.121 A ATOM 21 N LIG 1 1.098 -5.137 -0.828 0.00 0.00 -0.313 N ATOM 22 C LIG 1 -1.375 -5.522 -0.502 0.00 0.00 +0.072 C ATOM 23 C LIG 1 2.110 -5.650 -1.604 0.00 0.00 +0.098 A ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 2 ENDMDL MODEL 641 REMARK Name = DCSD000693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.089 -0.875 5.450 0.00 0.00 +0.087 A ATOM 2 C LIG 1 -1.404 -1.061 6.876 0.00 0.00 +0.207 C ATOM 3 O LIG 1 -1.825 -0.139 7.567 0.00 0.00 -0.286 OA ATOM 4 C LIG 1 -1.186 -2.433 7.435 0.00 0.00 +0.136 C ATOM 5 C LIG 1 -0.567 -3.444 6.533 0.00 0.00 +0.086 C ATOM 6 N LIG 1 -0.285 -3.197 5.300 0.00 0.00 -0.326 N ATOM 7 C LIG 1 -1.339 0.374 4.862 0.00 0.00 +0.173 A ATOM 8 F LIG 1 -1.862 1.388 5.566 0.00 0.00 -0.202 F ATOM 9 C LIG 1 -1.046 0.582 3.517 0.00 0.00 +0.183 A ATOM 10 F LIG 1 -1.289 1.778 2.963 0.00 0.00 -0.200 F ATOM 11 C LIG 1 -0.503 -0.452 2.762 0.00 0.00 +0.107 A ATOM 12 C LIG 1 -0.253 -1.696 3.348 0.00 0.00 +0.171 A ATOM 13 F LIG 1 0.268 -2.647 2.557 0.00 0.00 -0.201 F ATOM 14 C LIG 1 -0.543 -1.927 4.705 0.00 0.00 +0.094 A ENDROOT BRANCH 11 15 ATOM 15 N LIG 1 -0.208 -0.244 1.410 0.00 0.00 -0.301 N ATOM 16 C LIG 1 -1.255 -0.540 0.422 0.00 0.00 +0.108 C ATOM 17 C LIG 1 -0.633 -0.783 -0.960 0.00 0.00 +0.092 C ATOM 18 N LIG 1 0.227 0.342 -1.345 0.00 0.00 -0.217 NA ATOM 19 H LIG 1 -0.329 1.196 -1.393 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 1.313 0.517 -0.376 0.00 0.00 +0.092 C ATOM 21 C LIG 1 2.212 1.665 -0.832 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -1.722 -0.963 -2.016 0.00 0.00 +0.021 C ATOM 23 C LIG 1 0.752 0.797 1.026 0.00 0.00 +0.108 C ENDBRANCH 11 15 BRANCH 4 24 ATOM 24 C LIG 1 -0.332 -2.329 8.685 0.00 0.00 +0.392 C ATOM 25 O LIG 1 -0.900 -2.705 9.748 0.00 0.00 -0.240 OA ATOM 26 O LIG 1 0.835 -1.881 8.505 0.00 0.00 -0.240 OA ENDBRANCH 4 24 BRANCH 6 27 ATOM 27 C LIG 1 0.329 -4.299 4.494 0.00 0.00 +0.086 C ATOM 28 C LIG 1 1.825 -4.346 4.381 0.00 0.00 +0.025 C ATOM 29 C LIG 1 1.102 -5.362 5.217 0.00 0.00 +0.025 C ENDBRANCH 6 27 TORSDOF 3 ENDMDL MODEL 642 REMARK Name = DCSD000694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.435 1.428 -0.628 0.00 0.00 +0.195 C ATOM 2 N LIG 1 0.062 0.554 -1.508 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 -0.131 -0.599 -0.787 0.00 0.00 +0.125 C ATOM 4 N LIG 1 0.096 -0.508 0.474 0.00 0.00 -0.255 N ATOM 5 C LIG 1 -0.560 -1.865 -1.435 0.00 0.00 +0.072 C ATOM 6 C LIG 1 0.504 0.881 0.767 0.00 0.00 +0.378 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -0.437 1.643 1.592 0.00 0.00 +0.101 N ATOM 8 O LIG 1 -1.625 1.701 1.216 0.00 0.00 +0.043 OA ATOM 9 O LIG 1 0.002 2.207 2.614 0.00 0.00 -0.575 OA ENDBRANCH 6 7 BRANCH 4 10 ATOM 10 C LIG 1 0.030 -1.534 1.525 0.00 0.00 +0.147 C BRANCH 10 11 ATOM 11 C LIG 1 1.409 -2.172 1.683 0.00 0.00 +0.191 C BRANCH 11 12 ATOM 12 O LIG 1 1.660 -3.068 0.599 0.00 0.00 -0.220 OA ATOM 13 H LIG 1 2.542 -3.440 0.751 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 1.580 -2.926 3.003 0.00 0.00 +0.130 C ATOM 15 CL LIG 1 0.417 -4.266 3.185 0.00 0.00 -0.111 Cl ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 5 ENDMDL MODEL 643 REMARK Name = DCSD000695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.211 4.241 -0.881 0.00 0.00 +0.169 C ATOM 2 C LIG 1 1.289 3.231 -1.385 0.00 0.00 +0.037 C ATOM 3 C LIG 1 1.646 3.557 -2.852 0.00 0.00 +0.004 C ATOM 4 C LIG 1 2.583 3.421 -0.557 0.00 0.00 +0.004 C ATOM 5 C LIG 1 0.750 1.766 -1.210 0.00 0.00 +0.003 C ATOM 6 C LIG 1 0.273 1.502 0.222 0.00 0.00 +0.000 C ATOM 7 C LIG 1 0.199 0.044 0.733 0.00 0.00 +0.000 C ATOM 8 C LIG 1 0.742 -1.121 -0.129 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -0.135 -2.436 -0.086 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.653 -3.577 -0.797 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -0.586 -2.864 1.382 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.268 -4.002 1.985 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.107 -3.253 1.238 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -2.377 -3.348 -0.260 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -0.477 -1.688 2.384 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -1.476 -2.279 -0.850 0.00 0.00 +0.000 C ATOM 17 C LIG 1 1.038 -0.691 -1.585 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -0.842 -0.351 1.760 0.00 0.00 +0.000 C ATOM 19 C LIG 1 1.249 1.010 1.259 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -0.782 2.500 0.669 0.00 0.00 +0.004 C ATOM 21 C LIG 1 1.704 0.673 -1.708 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -0.272 3.934 0.539 0.00 0.00 +0.044 C ENDROOT BRANCH 13 23 ATOM 23 C LIG 1 -3.129 -2.365 1.941 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -3.101 -2.634 3.448 0.00 0.00 +0.000 C BRANCH 23 25 ATOM 25 C LIG 1 -4.531 -2.597 1.335 0.00 0.00 +0.005 C BRANCH 25 26 ATOM 26 C LIG 1 -5.711 -2.116 2.191 0.00 0.00 +0.025 C BRANCH 26 27 ATOM 27 C LIG 1 -7.038 -2.315 1.514 0.00 0.00 -0.035 C ATOM 28 C LIG 1 -7.995 -1.401 1.265 0.00 0.00 -0.048 C ATOM 29 C LIG 1 -7.930 0.055 1.631 0.00 0.00 +0.026 C ATOM 30 C LIG 1 -9.264 -1.804 0.561 0.00 0.00 +0.026 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 13 23 BRANCH 1 31 ATOM 31 O LIG 1 0.723 5.577 -0.871 0.00 0.00 -0.449 OA BRANCH 31 32 ATOM 32 C LIG 1 -0.199 6.558 -1.072 0.00 0.00 +0.341 C ATOM 33 O LIG 1 -1.397 6.411 -1.255 0.00 0.00 -0.245 OA BRANCH 32 35 ATOM 34 C LIG 1 -0.179 8.992 -1.203 0.00 0.00 +0.007 C ATOM 35 C LIG 1 0.511 7.856 -1.030 0.00 0.00 +0.082 C BRANCH 34 37 ATOM 36 C LIG 1 -0.401 11.453 -0.946 0.00 0.00 +0.004 A ATOM 37 C LIG 1 0.411 10.342 -1.173 0.00 0.00 +0.003 A ATOM 38 C LIG 1 1.782 10.509 -1.368 0.00 0.00 +0.040 A ATOM 39 C LIG 1 2.341 11.787 -1.337 0.00 0.00 +0.177 A ATOM 40 C LIG 1 1.528 12.898 -1.110 0.00 0.00 +0.229 A ATOM 41 C LIG 1 0.157 12.731 -0.914 0.00 0.00 +0.045 A BRANCH 39 42 ATOM 42 O LIG 1 3.680 11.938 -1.530 0.00 0.00 -0.468 OA ATOM 43 C LIG 1 4.441 10.753 -1.756 0.00 0.00 +0.253 C ENDBRANCH 39 42 BRANCH 40 44 ATOM 44 O LIG 1 2.061 14.151 -1.077 0.00 0.00 -0.283 OA ATOM 45 H LIG 1 1.366 14.807 -0.910 0.00 0.00 +0.000 HD ENDBRANCH 40 44 ENDBRANCH 34 37 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 10 ENDMDL MODEL 644 REMARK Name = DCSD000696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.673 -3.468 3.803 0.00 0.00 +0.000 C ATOM 2 O LIG 1 5.200 -2.365 3.926 0.00 0.00 +0.000 OA ATOM 3 N LIG 1 3.320 -3.718 3.862 0.00 0.00 +0.000 N ATOM 4 H LIG 1 2.942 -4.637 3.692 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 CA LIG 1 2.347 -2.652 4.085 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.939 -3.144 4.459 0.00 0.00 +0.000 C ATOM 7 S LIG 1 -0.458 -2.190 3.755 0.00 0.00 +0.000 S ATOM 8 C LIG 1 -0.719 -1.172 5.292 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -0.140 0.227 5.020 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -2.225 -1.041 5.547 0.00 0.00 +0.000 C ATOM 11 CA LIG 1 0.056 -1.882 6.429 0.00 0.00 +0.000 C ATOM 12 N LIG 1 1.159 -2.563 5.782 0.00 0.00 +0.000 N ATOM 13 C LIG 1 2.390 -2.050 5.503 0.00 0.00 +0.000 C ATOM 14 O LIG 1 3.130 -1.310 6.112 0.00 0.00 +0.000 OA BRANCH 11 15 ATOM 15 C LIG 1 -0.778 -2.886 7.209 0.00 0.00 +0.000 C ATOM 16 OXT LIG 1 -0.819 -2.687 8.456 0.00 0.00 -0.500 OA ATOM 17 O LIG 1 -1.323 -3.789 6.515 0.00 0.00 -0.500 OA ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 23 ATOM 18 C LIG 1 5.331 -6.006 3.880 0.00 0.00 +0.000 A ATOM 19 N LIG 1 6.337 -6.783 3.468 0.00 0.00 +0.000 NA ATOM 20 O LIG 1 7.225 -5.918 2.840 0.00 0.00 +0.000 OA ATOM 21 C LIG 1 6.732 -4.654 2.892 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.554 -3.609 2.268 0.00 0.00 +0.000 C ATOM 23 C LIG 1 5.527 -4.656 3.544 0.00 0.00 +0.000 A BRANCH 18 27 ATOM 24 C LIG 1 2.045 -7.689 5.943 0.00 0.00 +0.000 A ATOM 25 C LIG 1 2.348 -8.114 4.649 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.432 -7.559 3.969 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.213 -6.579 4.582 0.00 0.00 +0.000 A ATOM 28 C LIG 1 3.910 -6.154 5.876 0.00 0.00 +0.000 A ATOM 29 C LIG 1 2.826 -6.710 6.556 0.00 0.00 +0.000 A ENDBRANCH 18 27 ENDBRANCH 1 23 TORSDOF 4 ENDMDL MODEL 645 REMARK Name = DCSD000697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.074 -0.090 -0.061 0.00 0.00 +0.275 C ATOM 2 O LIG 1 0.452 1.088 -0.270 0.00 0.00 -0.455 OA ATOM 3 C LIG 1 -0.908 0.829 0.040 0.00 0.00 +0.234 C ATOM 4 C LIG 1 -1.002 -0.680 0.097 0.00 0.00 +0.176 C ATOM 5 N LIG 1 0.385 -1.147 0.194 0.00 0.00 -0.230 NA ENDROOT TORSDOF 0 ENDMDL MODEL 646 REMARK Name = DCSD000698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.019 2.777 -3.064 0.00 0.00 +0.000 A ATOM 2 C LIG 1 6.236 3.085 -1.954 0.00 0.00 +0.004 A ATOM 3 C LIG 1 4.830 3.158 -2.043 0.00 0.00 +0.049 A ATOM 4 C LIG 1 4.138 3.587 -0.785 0.00 0.00 +0.179 C ATOM 5 O LIG 1 4.790 3.820 0.232 0.00 0.00 -0.291 OA ATOM 6 C LIG 1 2.647 3.771 -0.773 0.00 0.00 +0.097 C ATOM 7 C LIG 1 1.952 2.522 -1.208 0.00 0.00 -0.000 A ATOM 8 C LIG 1 2.022 2.126 -2.549 0.00 0.00 +0.056 A ATOM 9 N LIG 1 2.766 2.895 -3.494 0.00 0.00 -0.220 N ATOM 10 C LIG 1 2.192 3.407 -4.684 0.00 0.00 +0.350 C ATOM 11 O LIG 1 2.817 3.968 -5.588 0.00 0.00 -0.248 OA ATOM 12 N LIG 1 0.810 3.333 -4.759 0.00 0.00 -0.069 N ATOM 13 H LIG 1 0.271 3.661 -5.552 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 0.309 2.926 -3.976 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 1.349 0.966 -2.965 0.00 0.00 +0.015 A ATOM 16 C LIG 1 0.624 0.204 -2.049 0.00 0.00 +0.001 A ATOM 17 C LIG 1 0.563 0.594 -0.714 0.00 0.00 -0.000 A ATOM 18 C LIG 1 1.224 1.747 -0.294 0.00 0.00 -0.003 A ATOM 19 C LIG 1 4.195 2.910 -3.283 0.00 0.00 +0.062 A ATOM 20 C LIG 1 5.020 2.598 -4.388 0.00 0.00 +0.015 A ATOM 21 C LIG 1 6.410 2.535 -4.283 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 647 REMARK Name = DCSD000699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.993 0.180 0.815 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.780 0.511 1.923 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.136 0.921 3.074 0.00 0.00 +0.002 A ATOM 4 C LIG 1 2.704 1.334 4.395 0.00 0.00 +0.115 C ATOM 5 C LIG 1 1.448 1.661 5.210 0.00 0.00 +0.250 C ATOM 6 O LIG 1 1.438 2.048 6.368 0.00 0.00 -0.273 OA ATOM 7 N LIG 1 0.345 1.434 4.379 0.00 0.00 -0.179 N ATOM 8 H LIG 1 -0.623 1.566 4.646 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.747 0.999 3.121 0.00 0.00 +0.070 A ATOM 10 C LIG 1 -0.053 0.678 2.043 0.00 0.00 +0.016 A ATOM 11 C LIG 1 0.589 0.262 0.875 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 648 REMARK Name = DCSD000700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.113 0.963 -0.678 0.00 0.00 +0.045 A ATOM 2 C LIG 1 0.719 2.013 0.121 0.00 0.00 +0.177 A ATOM 3 O LIG 1 1.218 3.277 0.086 0.00 0.00 -0.435 OA ATOM 4 C LIG 1 0.438 3.909 1.121 0.00 0.00 +0.429 C ATOM 5 O LIG 1 -0.506 3.017 1.747 0.00 0.00 -0.435 OA ATOM 6 C LIG 1 -0.263 1.863 1.066 0.00 0.00 +0.178 A ATOM 7 C LIG 1 -0.906 0.655 1.267 0.00 0.00 +0.057 A ATOM 8 C LIG 1 -0.537 -0.450 0.475 0.00 0.00 +0.066 A ATOM 9 N LIG 1 -1.182 -1.718 0.653 0.00 0.00 -0.326 N ATOM 10 C LIG 1 -0.838 -2.749 -0.038 0.00 0.00 +0.086 C ATOM 11 C LIG 1 0.246 -2.723 -1.060 0.00 0.00 +0.136 C ATOM 12 C LIG 1 0.885 -1.403 -1.346 0.00 0.00 +0.205 C ATOM 13 O LIG 1 1.714 -1.254 -2.238 0.00 0.00 -0.286 OA ATOM 14 C LIG 1 0.477 -0.276 -0.493 0.00 0.00 +0.058 A ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 1.317 -3.710 -0.635 0.00 0.00 +0.392 C ATOM 16 O LIG 1 1.467 -4.696 -1.411 0.00 0.00 -0.240 OA ATOM 17 O LIG 1 1.922 -3.423 0.435 0.00 0.00 -0.240 OA ENDBRANCH 11 15 BRANCH 9 18 ATOM 18 C LIG 1 -2.266 -1.831 1.666 0.00 0.00 +0.106 C ATOM 19 C LIG 1 -1.651 -2.001 3.039 0.00 0.00 +0.026 C ENDBRANCH 9 18 TORSDOF 2 ENDMDL MODEL 649 REMARK Name = DCSD000701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.374 -3.462 -2.415 0.00 0.00 +0.233 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.148 -2.702 -1.912 0.00 0.00 +0.043 C ATOM 3 C LIG 1 2.569 -1.429 -1.166 0.00 0.00 +0.003 C ATOM 4 C LIG 1 1.362 -0.679 -0.606 0.00 0.00 +0.000 C ATOM 5 C LIG 1 0.500 -1.577 0.275 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.079 -2.846 -0.459 0.00 0.00 +0.000 C ATOM 7 C LIG 1 1.283 -3.600 -1.017 0.00 0.00 +0.003 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 2.898 -4.693 -3.183 0.00 0.00 +0.015 A ATOM 9 C LIG 1 3.166 -5.970 -2.689 0.00 0.00 -0.001 A ATOM 10 C LIG 1 2.731 -7.095 -3.390 0.00 0.00 -0.000 A ATOM 11 C LIG 1 2.029 -6.943 -4.585 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.760 -5.667 -5.080 0.00 0.00 -0.000 A ATOM 13 C LIG 1 2.195 -4.542 -4.379 0.00 0.00 -0.001 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 4.323 -2.608 -3.251 0.00 0.00 +0.350 C ATOM 15 O LIG 1 5.539 -2.754 -3.268 0.00 0.00 -0.247 OA BRANCH 14 16 ATOM 16 O LIG 1 3.628 -1.665 -3.957 0.00 0.00 -0.432 OA BRANCH 16 17 ATOM 17 C LIG 1 4.421 -0.796 -4.773 0.00 0.00 +0.284 C BRANCH 17 19 ATOM 18 C LIG 1 2.844 0.937 -6.039 0.00 0.00 -0.070 C ATOM 19 C LIG 1 3.554 0.155 -5.467 0.00 0.00 -0.042 C BRANCH 18 20 ATOM 20 C LIG 1 1.977 1.893 -6.731 0.00 0.00 +0.150 C BRANCH 20 21 ATOM 21 N LIG 1 2.241 1.875 -8.148 0.00 0.00 -0.262 NA BRANCH 21 22 ATOM 22 C LIG 1 3.620 2.292 -8.438 0.00 0.00 +0.073 C ATOM 23 C LIG 1 3.878 3.676 -7.946 0.00 0.00 +0.019 C ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 1.998 0.542 -8.718 0.00 0.00 +0.073 C ATOM 25 C LIG 1 0.583 0.120 -8.515 0.00 0.00 +0.019 C ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 26 ATOM 26 O LIG 1 4.153 -3.844 -1.277 0.00 0.00 -0.210 OA ATOM 27 H LIG 1 4.418 -3.020 -0.843 0.00 0.00 +0.000 HD ENDBRANCH 1 26 TORSDOF 11 ENDMDL MODEL 650 REMARK Name = DCSD000702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.075 0.022 4.696 0.00 0.00 -0.172 N ATOM 2 H LIG 1 0.698 0.697 4.035 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.726 -1.085 4.135 0.00 0.00 +0.273 C ATOM 4 O LIG 1 2.237 -1.990 4.802 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.106 A ATOM 6 C LIG 1 3.026 -1.053 2.012 0.00 0.00 +0.076 A ATOM 7 CL LIG 1 4.496 -1.028 2.937 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 3.065 -1.048 0.618 0.00 0.00 +0.069 A ATOM 9 CL LIG 1 4.550 -1.017 -0.270 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 1.877 -1.068 -0.113 0.00 0.00 +0.027 A ATOM 11 C LIG 1 0.651 -1.093 0.550 0.00 0.00 +0.098 A ATOM 12 CL LIG 1 -0.802 -1.118 -0.381 0.00 0.00 -0.079 Cl ATOM 13 C LIG 1 0.612 -1.099 1.945 0.00 0.00 +0.211 A BRANCH 13 14 ATOM 14 O LIG 1 -0.587 -1.124 2.598 0.00 0.00 -0.285 OA ATOM 15 H LIG 1 -1.314 -1.135 1.957 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 3 5 BRANCH 1 23 ATOM 16 C LIG 1 1.367 -0.559 7.034 0.00 0.00 +0.031 A ATOM 17 C LIG 1 1.180 -0.282 8.388 0.00 0.00 +0.060 A ATOM 18 CL LIG 1 1.784 -1.367 9.579 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 0.503 0.875 8.776 0.00 0.00 +0.026 A ATOM 20 C LIG 1 0.013 1.753 7.810 0.00 0.00 +0.099 A ATOM 21 CL LIG 1 -0.818 3.176 8.320 0.00 0.00 -0.079 Cl ATOM 22 C LIG 1 0.200 1.476 6.455 0.00 0.00 +0.221 A ATOM 23 C LIG 1 0.877 0.319 6.067 0.00 0.00 +0.114 A BRANCH 22 24 ATOM 24 O LIG 1 -0.276 2.332 5.504 0.00 0.00 -0.284 OA ATOM 25 H LIG 1 -0.719 3.083 5.925 0.00 0.00 +0.000 HD ENDBRANCH 22 24 ENDBRANCH 1 23 TORSDOF 4 ENDMDL MODEL 651 REMARK Name = DCSD000703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.333 -1.246 2.163 0.00 0.00 -0.006 A ATOM 2 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 +0.015 A ATOM 3 C LIG 1 -0.918 -1.332 2.161 0.00 0.00 +0.187 A ATOM 4 C LIG 1 -0.953 -2.342 3.122 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.326 -2.926 3.632 0.00 0.00 +0.034 C ATOM 6 C LIG 1 -2.178 -2.804 3.604 0.00 0.00 -0.015 A ATOM 7 C LIG 1 -3.368 -2.256 3.124 0.00 0.00 -0.026 A ATOM 8 C LIG 1 -4.692 -2.734 3.623 0.00 0.00 +0.031 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.022 C ATOM 10 C LIG 1 -1.345 1.608 1.070 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -1.391 -0.180 -0.657 0.00 0.00 +0.004 C ATOM 12 C LIG 1 -3.538 0.743 0.279 0.00 0.00 +0.004 C ENDBRANCH 2 9 BRANCH 3 13 ATOM 13 O LIG 1 0.279 -0.877 1.690 0.00 0.00 -0.287 OA ATOM 14 H LIG 1 1.008 -1.353 2.117 0.00 0.00 +0.000 HD ENDBRANCH 3 13 BRANCH 6 15 ATOM 15 C LIG 1 -2.217 -3.888 4.634 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -2.510 -3.380 6.009 0.00 0.00 +0.337 C ATOM 17 N LIG 1 -3.092 -4.177 6.947 0.00 0.00 -0.030 N ATOM 18 H LIG 1 -3.372 -5.142 6.820 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -3.221 -3.467 8.184 0.00 0.00 +0.308 C ATOM 20 C LIG 1 -2.656 -2.091 7.800 0.00 0.00 +0.318 C ATOM 21 N LIG 1 -2.197 -2.164 6.378 0.00 0.00 -0.061 NA ENDBRANCH 15 16 ENDBRANCH 6 15 TORSDOF 4 ENDMDL MODEL 652 REMARK Name = DCSD000704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.772 1.488 -2.530 0.00 0.00 +0.003 A ATOM 2 C LIG 1 4.677 2.658 -1.786 0.00 0.00 +0.042 A ATOM 3 C LIG 1 3.612 2.838 -0.906 0.00 0.00 +0.199 A ATOM 4 C LIG 1 2.627 1.847 -0.774 0.00 0.00 +0.076 A ATOM 5 C LIG 1 1.529 2.068 0.200 0.00 0.00 +0.198 C ATOM 6 O LIG 1 1.556 3.018 0.974 0.00 0.00 -0.287 OA ATOM 7 C LIG 1 0.385 1.100 0.184 0.00 0.00 +0.059 C ATOM 8 C LIG 1 0.273 0.216 -1.034 0.00 0.00 +0.091 C ATOM 9 C LIG 1 1.653 -0.428 -1.379 0.00 0.00 +0.152 C ATOM 10 C LIG 1 2.154 -1.442 -0.336 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -0.882 -0.818 -0.956 0.00 0.00 +0.164 C ATOM 12 C LIG 1 -2.121 -0.242 -0.227 0.00 0.00 +0.095 C ATOM 13 C LIG 1 -1.732 0.199 1.204 0.00 0.00 +0.239 C ATOM 14 C LIG 1 -1.508 -1.023 2.107 0.00 0.00 +0.215 C ATOM 15 O LIG 1 -0.732 -0.991 3.064 0.00 0.00 -0.288 OA ATOM 16 C LIG 1 -2.300 -2.267 1.855 0.00 0.00 +0.130 C ATOM 17 C LIG 1 -3.139 -2.337 0.807 0.00 0.00 +0.195 C ATOM 18 C LIG 1 -3.320 -1.233 -0.210 0.00 0.00 +0.126 C ATOM 19 C LIG 1 -0.495 1.076 1.205 0.00 0.00 +0.207 C ATOM 20 C LIG 1 2.702 0.666 -1.531 0.00 0.00 +0.012 A ATOM 21 C LIG 1 3.796 0.499 -2.400 0.00 0.00 -0.002 A ENDROOT BRANCH 16 22 ATOM 22 C LIG 1 -2.187 -3.427 2.754 0.00 0.00 +0.290 C ATOM 23 O LIG 1 -3.156 -3.857 3.368 0.00 0.00 -0.267 OA ATOM 24 N LIG 1 -0.916 -3.941 2.815 0.00 0.00 -0.084 N ATOM 25 H LIG 1 -0.672 -4.742 3.390 0.00 0.00 +0.000 HD ATOM 26 H LIG 1 -0.188 -3.502 2.262 0.00 0.00 +0.000 HD ENDBRANCH 16 22 BRANCH 18 27 ATOM 27 N LIG 1 -4.585 -0.530 0.051 0.00 0.00 -0.265 NA ATOM 28 C LIG 1 -4.984 0.240 -1.123 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -5.624 -1.485 0.422 0.00 0.00 +0.090 C ENDBRANCH 18 27 BRANCH 3 30 ATOM 30 O LIG 1 3.583 4.012 -0.210 0.00 0.00 -0.286 OA ATOM 31 H LIG 1 2.806 4.036 0.369 0.00 0.00 +0.000 HD ENDBRANCH 3 30 BRANCH 9 32 ATOM 32 O LIG 1 1.527 -1.109 -2.633 0.00 0.00 -0.221 OA ATOM 33 H LIG 1 1.254 -0.439 -3.276 0.00 0.00 +0.000 HD ENDBRANCH 9 32 BRANCH 11 34 ATOM 34 O LIG 1 -1.235 -1.170 -2.296 0.00 0.00 -0.223 OA ATOM 35 H LIG 1 -1.514 -0.349 -2.728 0.00 0.00 +0.000 HD ENDBRANCH 11 34 BRANCH 13 36 ATOM 36 O LIG 1 -2.794 0.944 1.798 0.00 0.00 -0.210 OA ATOM 37 H LIG 1 -2.914 1.735 1.250 0.00 0.00 +0.000 HD ENDBRANCH 13 36 BRANCH 17 38 ATOM 38 O LIG 1 -3.890 -3.478 0.566 0.00 0.00 -0.290 OA ATOM 39 H LIG 1 -4.427 -3.347 -0.219 0.00 0.00 +0.000 HD ENDBRANCH 17 38 BRANCH 19 40 ATOM 40 O LIG 1 -0.383 1.847 2.350 0.00 0.00 -0.288 OA ATOM 41 H LIG 1 0.408 2.390 2.296 0.00 0.00 +0.000 HD ENDBRANCH 19 40 TORSDOF 8 ENDMDL MODEL 653 REMARK Name = DCSD000705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.707 1.431 2.784 0.00 0.00 +0.038 C ATOM 2 C LIG 1 0.243 0.318 1.786 0.00 0.00 +0.148 C ATOM 3 O LIG 1 1.325 -0.318 1.377 0.00 0.00 -0.221 OA ATOM 4 C LIG 1 -0.536 0.956 0.567 0.00 0.00 +0.105 C ATOM 5 C LIG 1 -1.254 -0.128 -0.217 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.332 -0.810 0.570 0.00 0.00 +0.197 C ATOM 7 O LIG 1 -3.441 -1.028 0.096 0.00 0.00 -0.287 OA ATOM 8 C LIG 1 -1.945 -1.175 1.972 0.00 0.00 +0.076 A ATOM 9 C LIG 1 -2.771 -1.986 2.729 0.00 0.00 +0.199 A ATOM 10 O LIG 1 -3.881 -2.550 2.545 0.00 0.00 -0.286 OA ATOM 11 C LIG 1 -2.198 -2.258 4.032 0.00 0.00 +0.042 A ATOM 12 C LIG 1 -1.177 -1.945 4.577 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -0.422 -1.148 3.760 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -1.012 -0.534 -1.490 0.00 0.00 +0.206 C ATOM 15 O LIG 1 -1.572 -1.467 -2.147 0.00 0.00 -0.288 OA ATOM 16 C LIG 1 0.160 0.180 -2.258 0.00 0.00 +0.235 C ATOM 17 O LIG 1 -0.006 0.152 -3.579 0.00 0.00 -0.210 OA ATOM 18 C LIG 1 0.339 1.673 -1.835 0.00 0.00 +0.108 C ATOM 19 C LIG 1 1.653 2.213 -2.392 0.00 0.00 +0.122 C ATOM 20 C LIG 1 2.887 1.454 -2.156 0.00 0.00 +0.195 C ATOM 21 O LIG 1 3.889 2.224 -2.143 0.00 0.00 -0.290 OA ATOM 22 C LIG 1 2.785 0.116 -1.967 0.00 0.00 +0.130 C ATOM 23 C LIG 1 1.468 -0.617 -2.030 0.00 0.00 +0.215 C ATOM 24 O LIG 1 1.475 -1.847 -1.927 0.00 0.00 -0.288 OA ATOM 25 C LIG 1 0.241 1.904 -0.334 0.00 0.00 +0.156 C ATOM 26 O LIG 1 0.351 3.095 0.063 0.00 0.00 -0.223 OA ATOM 27 C LIG 1 -0.625 -0.677 2.547 0.00 0.00 +0.011 A ENDROOT BRANCH 19 28 ATOM 28 N LIG 1 1.625 3.422 -3.229 0.00 0.00 -0.265 NA ATOM 29 C LIG 1 1.549 3.036 -4.625 0.00 0.00 +0.090 C ATOM 30 C LIG 1 0.444 4.199 -2.908 0.00 0.00 +0.090 C ENDBRANCH 19 28 BRANCH 22 31 ATOM 31 C LIG 1 4.023 -0.651 -1.704 0.00 0.00 +0.290 C ATOM 32 O LIG 1 5.111 -0.337 -2.135 0.00 0.00 -0.267 OA ATOM 33 N LIG 1 3.905 -1.836 -0.885 0.00 0.00 -0.084 NA ENDBRANCH 22 31 TORSDOF 2 ENDMDL MODEL 654 REMARK Name = DCSD000706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.128 N ATOM 11 H LIG 1 -0.323 0.116 3.636 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.039 0.560 2.110 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 655 REMARK Name = DCSD000707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.926 2.069 4.823 0.00 0.00 +0.024 A ATOM 2 C LIG 1 3.914 1.181 5.189 0.00 0.00 +0.101 A ATOM 3 N LIG 1 3.940 -0.041 5.812 0.00 0.00 -0.218 N ATOM 4 H LIG 1 4.767 -0.529 6.128 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 2.650 -0.478 5.927 0.00 0.00 +0.221 A ATOM 6 N LIG 1 1.793 0.381 5.420 0.00 0.00 -0.218 NA ATOM 7 C LIG 1 2.563 1.422 4.956 0.00 0.00 +0.104 A ATOM 8 C LIG 1 2.180 2.615 4.319 0.00 0.00 +0.058 A ATOM 9 C LIG 1 3.179 3.521 3.942 0.00 0.00 +0.146 A ATOM 10 C LIG 1 4.527 3.251 4.190 0.00 0.00 +0.039 A ENDROOT BRANCH 5 11 ATOM 11 S LIG 1 2.180 -2.032 6.677 0.00 0.00 +0.107 S ATOM 12 O LIG 1 3.066 -2.222 7.878 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 C LIG 1 0.554 -1.521 7.294 0.00 0.00 +0.148 C BRANCH 13 14 ATOM 14 C LIG 1 -0.145 -2.641 8.010 0.00 0.00 +0.110 A ATOM 15 N LIG 1 -0.172 -2.554 9.359 0.00 0.00 -0.244 NA ATOM 16 C LIG 1 -0.798 -3.558 10.012 0.00 0.00 +0.102 A ATOM 17 C LIG 1 -1.397 -4.638 9.384 0.00 0.00 +0.061 A ATOM 18 C LIG 1 -1.348 -4.692 7.996 0.00 0.00 +0.175 A ATOM 19 C LIG 1 -0.712 -3.678 7.288 0.00 0.00 +0.187 A BRANCH 18 20 ATOM 20 O LIG 1 -1.925 -5.739 7.343 0.00 0.00 -0.468 OA ATOM 21 C LIG 1 -2.557 -6.735 8.146 0.00 0.00 +0.253 C ENDBRANCH 18 20 BRANCH 19 22 ATOM 22 O LIG 1 -0.653 -3.711 5.931 0.00 0.00 -0.467 OA ATOM 23 C LIG 1 -1.719 -3.084 5.216 0.00 0.00 +0.253 C ENDBRANCH 19 22 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 9 24 ATOM 24 O LIG 1 2.829 4.684 3.322 0.00 0.00 -0.424 OA BRANCH 24 25 ATOM 25 C LIG 1 1.561 5.239 3.646 0.00 0.00 +0.509 C ATOM 26 F LIG 1 0.648 4.827 2.732 0.00 0.00 -0.155 F ATOM 27 F LIG 1 1.659 6.587 3.513 0.00 0.00 -0.155 F ENDBRANCH 24 25 ENDBRANCH 9 24 TORSDOF 7 ENDMDL MODEL 656 REMARK Name = DCSD000708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.020 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.074 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.020 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.043 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.043 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.000 -2.204 -0.065 0.00 0.00 -0.179 N ATOM 8 H LIG 1 4.731 -2.625 0.520 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 4.216 -2.279 -1.448 0.00 0.00 +0.246 C ATOM 10 O LIG 1 3.493 -1.848 -2.340 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 5.510 -2.982 -1.774 0.00 0.00 +0.097 C ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.287 OA ATOM 13 H LIG 1 -0.923 0.446 1.978 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 657 REMARK Name = DCSD000709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.657 -1.654 1.340 0.00 0.00 +0.100 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.005 -2.642 2.416 0.00 0.00 -0.006 A ATOM 3 C LIG 1 1.133 -3.691 2.708 0.00 0.00 -0.003 A ATOM 4 C LIG 1 1.456 -4.608 3.708 0.00 0.00 -0.000 A ATOM 5 C LIG 1 2.650 -4.476 4.416 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.522 -3.428 4.124 0.00 0.00 -0.000 A ATOM 7 C LIG 1 3.199 -2.510 3.124 0.00 0.00 -0.003 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 N LIG 1 0.901 -0.517 1.864 0.00 0.00 -0.257 NA ATOM 9 C LIG 1 -0.507 -0.873 2.034 0.00 0.00 +0.091 C BRANCH 8 10 ATOM 10 C LIG 1 1.033 0.637 0.976 0.00 0.00 +0.151 C BRANCH 10 12 ATOM 11 C LIG 1 3.395 1.825 1.314 0.00 0.00 -0.013 C ATOM 12 C LIG 1 2.332 1.288 1.163 0.00 0.00 -0.060 C ENDBRANCH 10 12 ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 658 REMARK Name = DCSD000710 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.515 -0.637 -0.606 0.00 0.00 +0.029 C ATOM 2 C LIG 1 -0.618 -0.655 0.453 0.00 0.00 +0.065 C ATOM 3 C LIG 1 -0.481 0.550 1.402 0.00 0.00 +0.093 C ATOM 4 N LIG 1 -0.452 1.818 0.675 0.00 0.00 -0.218 NA ATOM 5 H LIG 1 -0.368 2.585 1.342 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 0.672 1.869 -0.258 0.00 0.00 +0.089 C ATOM 7 C LIG 1 0.585 0.744 -1.286 0.00 0.00 +0.023 C ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 -0.860 -2.159 -2.080 0.00 0.00 -0.002 A ATOM 9 C LIG 1 0.398 -1.737 -1.649 0.00 0.00 -0.022 A ATOM 10 C LIG 1 1.549 -2.324 -2.174 0.00 0.00 -0.002 A ATOM 11 C LIG 1 1.442 -3.334 -3.131 0.00 0.00 +0.029 A ATOM 12 C LIG 1 0.184 -3.756 -3.562 0.00 0.00 +0.140 A ATOM 13 F LIG 1 0.082 -4.727 -4.479 0.00 0.00 -0.204 F ATOM 14 C LIG 1 -0.966 -3.168 -3.037 0.00 0.00 +0.029 A ENDBRANCH 1 9 BRANCH 2 15 ATOM 15 C LIG 1 -0.619 -1.951 1.271 0.00 0.00 +0.207 C BRANCH 15 16 ATOM 16 O LIG 1 0.606 -2.034 1.972 0.00 0.00 -0.475 OA BRANCH 16 17 ATOM 17 C LIG 1 1.099 -3.292 2.223 0.00 0.00 +0.142 A ATOM 18 C LIG 1 0.217 -4.362 2.389 0.00 0.00 +0.077 A ATOM 19 C LIG 1 0.760 -5.606 2.640 0.00 0.00 +0.179 A ATOM 20 O LIG 1 0.061 -6.758 2.829 0.00 0.00 -0.434 OA ATOM 21 C LIG 1 1.134 -7.699 3.043 0.00 0.00 +0.429 C ATOM 22 O LIG 1 2.442 -7.096 2.980 0.00 0.00 -0.435 OA ATOM 23 C LIG 1 2.119 -5.799 2.726 0.00 0.00 +0.177 A ATOM 24 C LIG 1 3.012 -4.759 2.566 0.00 0.00 +0.043 A ATOM 25 C LIG 1 2.489 -3.489 2.311 0.00 0.00 +0.040 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 2 15 TORSDOF 4 ENDMDL MODEL 659 REMARK Name = DCSD000711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.152 -3.858 4.607 0.00 0.00 +0.181 C ATOM 2 O LIG 1 -2.901 -3.774 5.600 0.00 0.00 -0.291 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -1.873 -3.115 2.270 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -2.137 -2.805 3.604 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -2.387 -1.485 3.977 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -2.372 -0.474 3.015 0.00 0.00 -0.004 A ATOM 7 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -1.858 -2.105 1.309 0.00 0.00 -0.004 A BRANCH 7 9 ATOM 9 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 10 C LIG 1 -2.383 1.737 1.189 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -0.700 0.389 -0.048 0.00 0.00 +0.004 C ATOM 12 C LIG 1 -3.160 0.040 -0.454 0.00 0.00 +0.004 C ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 1 13 ATOM 13 C LIG 1 -1.262 -5.098 4.425 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 -0.738 -5.760 5.688 0.00 0.00 +0.181 C ATOM 15 O LIG 1 -0.982 -5.325 6.810 0.00 0.00 -0.291 OA BRANCH 14 16 ATOM 16 C LIG 1 0.131 -6.964 5.553 0.00 0.00 +0.035 A ATOM 17 C LIG 1 0.628 -7.596 6.693 0.00 0.00 +0.006 A ATOM 18 C LIG 1 1.441 -8.723 6.568 0.00 0.00 +0.037 A ATOM 19 C LIG 1 1.757 -9.218 5.303 0.00 0.00 +0.139 A ATOM 20 C LIG 1 1.260 -8.586 4.163 0.00 0.00 +0.037 A ATOM 21 C LIG 1 0.447 -7.459 4.288 0.00 0.00 +0.006 A BRANCH 19 22 ATOM 22 O LIG 1 2.550 -10.317 5.180 0.00 0.00 -0.471 OA ATOM 23 C LIG 1 2.833 -10.769 3.857 0.00 0.00 +0.253 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 660 REMARK Name = DCSD000712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ARG A 1 -2.718 -0.379 -0.226 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N ARG A 1 -3.185 0.922 -0.648 0.00 0.00 -0.159 N ATOM 3 H ARG A 1 -3.969 0.965 -1.291 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -2.626 2.109 -0.225 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -1.679 2.221 0.547 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -3.287 3.159 -0.798 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 -2.811 4.463 -0.447 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 -2.953 4.643 1.064 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 -3.671 5.482 -1.192 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -1.349 4.579 -0.874 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C ARG A 1 -3.906 -1.353 -0.118 0.00 0.00 +0.384 C ATOM 12 OXT ARG A 1 -4.136 -1.765 1.056 0.00 0.00 -0.244 OA ATOM 13 O ARG A 1 -4.512 -1.624 -1.191 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB ARG A 1 -1.600 -0.888 -1.145 0.00 0.00 +0.037 C BRANCH 14 15 ATOM 15 CG ARG A 1 -1.044 -2.247 -0.696 0.00 0.00 +0.049 C BRANCH 15 16 ATOM 16 CD ARG A 1 0.028 -2.781 -1.641 0.00 0.00 +0.221 C BRANCH 16 17 ATOM 17 NE ARG A 1 1.167 -1.911 -1.724 0.00 0.00 -0.086 N ATOM 18 HE ARG A 1 1.203 -1.035 -1.182 0.00 0.00 +0.000 HD BRANCH 17 19 ATOM 19 CZ ARG A 1 2.290 -2.184 -2.531 0.00 0.00 +0.535 C ATOM 20 NH2 ARG A 1 2.332 -3.344 -3.297 0.00 0.00 +0.135 N ATOM 21 HH21 ARG A 1 1.562 -4.009 -3.289 0.00 0.00 +0.000 HD ATOM 22 HH22 ARG A 1 3.134 -3.558 -3.886 0.00 0.00 +0.000 HD BRANCH 19 23 ATOM 23 NH1 ARG A 1 3.367 -1.304 -2.574 0.00 0.00 +0.135 N ATOM 24 HH11 ARG A 1 4.185 -1.483 -3.150 0.00 0.00 +0.000 HD ATOM 25 HH12 ARG A 1 3.363 -0.447 -2.026 0.00 0.00 +0.000 HD ENDBRANCH 19 23 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 10 ENDMDL MODEL 661 REMARK Name = DCSD000713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.089 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.567 0.223 2.785 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.010 -2.212 -0.074 0.00 0.00 -0.128 N ATOM 9 H LIG 1 4.723 -2.677 0.452 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 4.005 -2.233 -1.073 0.00 0.00 +0.000 HD ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 662 REMARK Name = DCSD000714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.069 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.011 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.011 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.374 0.121 2.665 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -1.317 0.664 1.976 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 -0.390 0.088 3.953 0.00 0.00 -0.241 OA ENDBRANCH 4 7 BRANCH 1 10 ATOM 10 C LIG 1 4.026 -2.218 -0.082 0.00 0.00 +0.100 C ATOM 11 N LIG 1 4.924 -2.694 -0.642 0.00 0.00 -0.191 NA ENDBRANCH 1 10 TORSDOF 2 ENDMDL MODEL 663 REMARK Name = DCSD000715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.068 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.002 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.002 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 4.025 -2.219 -0.082 0.00 0.00 +0.100 C ATOM 8 N LIG 1 4.922 -2.697 -0.642 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 4 9 ATOM 9 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.121 C ATOM 10 CL LIG 1 0.078 1.687 3.396 0.00 0.00 -0.108 Cl ENDBRANCH 4 9 TORSDOF 2 ENDMDL MODEL 664 REMARK Name = DCSD000716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.280 0.551 3.917 0.00 0.00 -0.109 A ATOM 2 C LIG 1 1.459 0.514 2.537 0.00 0.00 +0.153 A ATOM 3 F LIG 1 1.363 1.647 1.826 0.00 0.00 -0.203 F ATOM 4 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.077 A ATOM 5 C LIG 1 1.837 -1.871 2.660 0.00 0.00 +0.157 A ATOM 6 C LIG 1 1.659 -1.855 4.054 0.00 0.00 +0.064 A ATOM 7 N LIG 1 1.762 -3.056 4.817 0.00 0.00 -0.326 N ATOM 8 C LIG 1 1.576 -3.075 6.091 0.00 0.00 +0.039 C ATOM 9 C LIG 1 1.234 -1.853 6.873 0.00 0.00 -0.009 C ATOM 10 C LIG 1 1.190 -0.555 6.127 0.00 0.00 +0.205 C ATOM 11 O LIG 1 1.004 0.519 6.689 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 1.378 -0.628 4.670 0.00 0.00 +0.057 A ENDROOT BRANCH 4 13 ATOM 13 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.303 N ATOM 14 C LIG 1 3.003 0.069 -0.056 0.00 0.00 +0.108 C ATOM 15 C LIG 1 2.747 0.324 -1.542 0.00 0.00 +0.094 C ATOM 16 N LIG 1 2.522 -0.935 -2.263 0.00 0.00 -0.269 NA ATOM 17 C LIG 1 2.332 -0.683 -3.690 0.00 0.00 +0.090 C ATOM 18 C LIG 1 1.355 -1.629 -1.703 0.00 0.00 +0.094 C ATOM 19 C LIG 1 1.564 -1.949 -0.221 0.00 0.00 +0.321 C ENDBRANCH 4 13 BRANCH 9 20 ATOM 20 C LIG 1 -0.107 -2.083 7.546 0.00 0.00 +0.392 C ATOM 21 O LIG 1 -0.067 -2.116 8.808 0.00 0.00 -0.240 OA ATOM 22 O LIG 1 -1.088 -2.210 6.762 0.00 0.00 -0.240 OA ENDBRANCH 9 20 BRANCH 7 23 ATOM 23 C LIG 1 2.093 -4.324 4.107 0.00 0.00 +0.106 C ATOM 24 C LIG 1 0.837 -4.884 3.475 0.00 0.00 +0.026 C ENDBRANCH 7 23 TORSDOF 3 ENDMDL MODEL 665 REMARK Name = DCSD000717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.280 0.551 3.917 0.00 0.00 +0.035 A ATOM 2 C LIG 1 1.459 0.514 2.537 0.00 0.00 +0.153 A ATOM 3 F LIG 1 1.363 1.647 1.826 0.00 0.00 -0.203 F ATOM 4 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.077 A ATOM 5 C LIG 1 1.837 -1.871 2.660 0.00 0.00 +0.034 A ATOM 6 C LIG 1 1.659 -1.855 4.054 0.00 0.00 +0.064 A ATOM 7 N LIG 1 1.762 -3.056 4.817 0.00 0.00 -0.326 N ATOM 8 C LIG 1 1.576 -3.075 6.091 0.00 0.00 +0.086 C ATOM 9 C LIG 1 1.234 -1.853 6.873 0.00 0.00 +0.136 C ATOM 10 C LIG 1 1.190 -0.555 6.127 0.00 0.00 +0.205 C ATOM 11 O LIG 1 1.004 0.519 6.689 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 1.378 -0.628 4.670 0.00 0.00 +0.057 A ENDROOT BRANCH 4 13 ATOM 13 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.303 N ATOM 14 C LIG 1 3.003 0.069 -0.056 0.00 0.00 +0.108 C ATOM 15 C LIG 1 2.747 0.324 -1.542 0.00 0.00 +0.094 C ATOM 16 N LIG 1 2.522 -0.935 -2.263 0.00 0.00 -0.269 NA ATOM 17 C LIG 1 2.332 -0.683 -3.690 0.00 0.00 +0.090 C ATOM 18 C LIG 1 1.355 -1.629 -1.703 0.00 0.00 +0.094 C ATOM 19 C LIG 1 1.564 -1.949 -0.221 0.00 0.00 +0.108 C ENDBRANCH 4 13 BRANCH 9 20 ATOM 20 C LIG 1 -0.107 -2.083 7.546 0.00 0.00 +0.392 C ATOM 21 O LIG 1 -0.067 -2.116 8.808 0.00 0.00 -0.240 OA ATOM 22 O LIG 1 -1.088 -2.210 6.762 0.00 0.00 -0.240 OA ENDBRANCH 9 20 BRANCH 7 23 ATOM 23 C LIG 1 2.093 -4.324 4.107 0.00 0.00 +0.106 C ATOM 24 C LIG 1 0.837 -4.884 3.475 0.00 0.00 +0.026 C ENDBRANCH 7 23 TORSDOF 3 ENDMDL MODEL 666 REMARK Name = DCSD000718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.292 0.685 -0.621 0.00 0.00 +0.048 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.788 0.659 -0.390 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -1.680 0.507 -1.223 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -1.859 0.202 -2.572 0.00 0.00 +0.055 A ATOM 5 CL LIG 1 -0.511 0.007 -3.634 0.00 0.00 -0.083 Cl ATOM 6 C LIG 1 -3.145 0.049 -3.088 0.00 0.00 +0.022 A ATOM 7 C LIG 1 -4.254 0.201 -2.255 0.00 0.00 +0.059 A ATOM 8 CL LIG 1 -5.841 0.011 -2.891 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 -4.075 0.506 -0.906 0.00 0.00 +0.011 A ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 -0.085 2.099 -0.048 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 N LIG 1 -0.181 3.100 -1.120 0.00 0.00 -0.230 N ATOM 12 N LIG 1 -1.343 3.654 -1.446 0.00 0.00 -0.145 NA ATOM 13 C LIG 1 -0.905 4.482 -2.458 0.00 0.00 +0.221 C ATOM 14 N LIG 1 0.347 4.527 -2.809 0.00 0.00 -0.201 NA ATOM 15 C LIG 1 0.948 3.563 -1.901 0.00 0.00 +0.197 C ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 1 16 ATOM 16 C LIG 1 -0.001 -0.364 0.479 0.00 0.00 +0.006 C BRANCH 16 17 ATOM 17 C LIG 1 0.015 -1.803 -0.048 0.00 0.00 +0.000 C ATOM 18 C LIG 1 0.398 -2.790 1.045 0.00 0.00 +0.000 C ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 5 ENDMDL MODEL 667 REMARK Name = DCSD000719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.406 -0.862 1.094 0.00 0.00 +0.148 C ATOM 2 C LIG 1 0.704 -0.886 -0.283 0.00 0.00 +0.052 C ATOM 3 C LIG 1 -0.166 -2.130 -0.473 0.00 0.00 +0.075 C ATOM 4 N LIG 1 0.643 -3.348 -0.350 0.00 0.00 -0.273 NA ATOM 5 C LIG 1 1.288 -3.430 0.966 0.00 0.00 +0.075 C ATOM 6 C LIG 1 2.165 -2.201 1.236 0.00 0.00 +0.052 C ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.311 -1.333 3.331 0.00 0.00 -0.001 A ATOM 8 C LIG 1 0.457 -0.483 2.234 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -0.263 0.711 2.175 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -1.128 1.055 3.214 0.00 0.00 +0.082 A ATOM 11 C LIG 1 -1.273 0.206 4.311 0.00 0.00 +0.061 A ATOM 12 CL LIG 1 -2.334 0.599 5.614 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -0.554 -0.988 4.369 0.00 0.00 +0.011 A BRANCH 10 14 ATOM 14 C LIG 1 -1.879 2.343 3.114 0.00 0.00 +0.419 C ATOM 15 F LIG 1 -1.598 3.192 4.143 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -3.235 2.183 3.127 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -1.611 3.043 1.974 0.00 0.00 -0.166 F ENDBRANCH 10 14 ENDBRANCH 1 8 BRANCH 1 18 ATOM 18 O LIG 1 2.405 0.171 1.037 0.00 0.00 -0.221 OA ATOM 19 H LIG 1 3.009 -0.066 0.315 0.00 0.00 +0.000 HD ENDBRANCH 1 18 BRANCH 4 20 ATOM 20 C LIG 1 -0.174 -4.535 -0.597 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 -0.404 -4.719 -2.097 0.00 0.00 +0.018 C BRANCH 21 22 ATOM 22 C LIG 1 0.929 -4.867 -2.846 0.00 0.00 +0.010 C BRANCH 22 23 ATOM 23 C LIG 1 0.737 -5.161 -4.356 0.00 0.00 +0.045 C BRANCH 23 24 ATOM 24 C LIG 1 2.030 -5.570 -5.055 0.00 0.00 -0.018 A ATOM 25 C LIG 1 3.254 -5.082 -4.598 0.00 0.00 -0.002 A ATOM 26 C LIG 1 4.436 -5.457 -5.236 0.00 0.00 +0.029 A ATOM 27 C LIG 1 4.395 -6.320 -6.331 0.00 0.00 +0.140 A ATOM 28 F LIG 1 5.531 -6.682 -6.942 0.00 0.00 -0.204 F ATOM 29 C LIG 1 3.171 -6.808 -6.788 0.00 0.00 +0.029 A ATOM 30 C LIG 1 1.988 -6.433 -6.150 0.00 0.00 -0.002 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 C LIG 1 0.032 -4.042 -5.113 0.00 0.00 -0.018 A ATOM 32 C LIG 1 0.173 -2.720 -4.692 0.00 0.00 -0.002 A ATOM 33 C LIG 1 -0.472 -1.695 -5.385 0.00 0.00 +0.029 A ATOM 34 C LIG 1 -1.257 -1.992 -6.499 0.00 0.00 +0.140 A ATOM 35 F LIG 1 -1.873 -1.008 -7.166 0.00 0.00 -0.204 F ATOM 36 C LIG 1 -1.397 -3.315 -6.920 0.00 0.00 +0.029 A ATOM 37 C LIG 1 -0.753 -4.340 -6.227 0.00 0.00 -0.002 A ENDBRANCH 23 31 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 9 ENDMDL MODEL 668 REMARK Name = DCSD000722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N ALA A 1 -1.829 0.102 4.672 0.00 0.00 -0.159 N ATOM 2 H ALA A 1 -1.313 -0.442 5.356 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -1.799 0.853 2.477 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA ALA A 1 -3.080 0.698 5.079 0.00 0.00 +0.201 C ATOM 6 CB ALA A 1 -2.841 2.120 5.565 0.00 0.00 +0.036 C BRANCH 5 7 ATOM 7 C ALA A 1 -3.810 -0.200 6.092 0.00 0.00 +0.384 C ATOM 8 OXT ALA A 1 -3.513 -1.427 6.013 0.00 0.00 -0.244 OA ATOM 9 O ALA A 1 -4.614 0.375 6.878 0.00 0.00 -0.244 OA ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 3 10 ATOM 10 O UNK A 0 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C UNK A 0 0.561 -0.399 2.072 0.00 0.00 +0.138 C ATOM 12 C UNK A 0 -0.349 -1.022 1.015 0.00 0.00 +0.044 C ATOM 13 C UNK A 0 1.854 -1.200 2.207 0.00 0.00 +0.044 C ATOM 14 C UNK A 0 0.865 1.060 1.736 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 4 ENDMDL MODEL 669 REMARK Name = DCSD000723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.658 -0.189 0.747 0.00 0.00 +0.001 A ATOM 2 C LIG 1 -2.428 0.437 0.967 0.00 0.00 +0.015 A ATOM 3 C LIG 1 -2.307 1.841 1.052 0.00 0.00 +0.058 A ATOM 4 N LIG 1 -1.061 2.475 1.288 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -0.898 3.774 1.831 0.00 0.00 +0.059 A ATOM 6 C LIG 1 -1.943 4.718 1.785 0.00 0.00 +0.043 A ATOM 7 S LIG 1 -3.507 4.373 1.004 0.00 0.00 -0.084 S ATOM 8 C LIG 1 -1.778 6.003 2.332 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -0.584 6.366 2.945 0.00 0.00 +0.012 A ATOM 10 C LIG 1 0.453 5.449 3.018 0.00 0.00 +0.059 A ATOM 11 CL LIG 1 1.931 5.880 3.789 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 0.296 4.172 2.472 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -3.493 2.593 0.929 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.727 1.958 0.703 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -4.808 0.573 0.612 0.00 0.00 +0.001 A ENDROOT BRANCH 4 16 ATOM 16 C LIG 1 0.155 1.699 1.013 0.00 0.00 +0.097 C BRANCH 16 17 ATOM 17 C LIG 1 0.587 0.845 2.203 0.00 0.00 +0.039 C BRANCH 17 18 ATOM 18 C LIG 1 1.832 0.001 1.936 0.00 0.00 +0.074 C BRANCH 18 19 ATOM 19 N LIG 1 2.992 0.812 1.571 0.00 0.00 -0.270 NA ATOM 20 C LIG 1 3.975 0.011 0.832 0.00 0.00 +0.090 C ATOM 21 C LIG 1 5.194 0.860 0.451 0.00 0.00 +0.090 C ATOM 22 N LIG 1 5.809 1.454 1.643 0.00 0.00 -0.268 NA ATOM 23 C LIG 1 4.826 2.255 2.382 0.00 0.00 +0.090 C ATOM 24 C LIG 1 3.607 1.408 2.763 0.00 0.00 +0.090 C BRANCH 22 25 ATOM 25 C LIG 1 6.971 2.264 1.279 0.00 0.00 +0.108 C BRANCH 25 26 ATOM 26 C LIG 1 7.915 2.361 2.464 0.00 0.00 +0.199 C BRANCH 26 27 ATOM 27 O LIG 1 9.059 3.120 2.094 0.00 0.00 -0.219 OA ATOM 28 H LIG 1 9.634 3.157 2.875 0.00 0.00 +0.000 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 7 ENDMDL MODEL 670 REMARK Name = DCSD000724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.009 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.271 0.068 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.075 -2.202 -1.390 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 671 REMARK Name = DCSD000725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.020 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.074 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.020 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.000 -2.204 -0.065 0.00 0.00 -0.179 N ATOM 8 H LIG 1 4.731 -2.625 0.520 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 4.216 -2.279 -1.448 0.00 0.00 +0.246 C ATOM 10 O LIG 1 3.493 -1.848 -2.340 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 5.510 -2.982 -1.774 0.00 0.00 +0.097 C ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.475 OA BRANCH 12 13 ATOM 13 C LIG 1 -0.936 1.179 1.981 0.00 0.00 +0.205 C ATOM 14 C LIG 1 -1.516 2.086 3.045 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 672 REMARK Name = DCSD000726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 5.431 -2.792 4.323 0.00 0.00 -0.409 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 5.974 -2.567 5.593 0.00 0.00 +0.151 A ATOM 3 C LIG 1 6.555 -3.621 6.299 0.00 0.00 +0.054 A ATOM 4 C LIG 1 7.097 -3.397 7.564 0.00 0.00 +0.080 A ATOM 5 C LIG 1 7.058 -2.120 8.124 0.00 0.00 +0.017 A ATOM 6 C LIG 1 6.477 -1.067 7.418 0.00 0.00 +0.004 A ATOM 7 C LIG 1 5.935 -1.290 6.152 0.00 0.00 +0.038 A BRANCH 4 8 ATOM 8 N LIG 1 7.678 -4.451 8.271 0.00 0.00 -0.142 N ATOM 9 H LIG 1 8.055 -4.212 9.194 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 7.813 -5.783 7.889 0.00 0.00 +0.425 C ATOM 11 O LIG 1 7.440 -6.293 6.840 0.00 0.00 -0.224 OA BRANCH 10 12 ATOM 12 O LIG 1 8.445 -6.478 8.886 0.00 0.00 -0.429 OA ATOM 13 C LIG 1 8.659 -7.873 8.642 0.00 0.00 +0.257 C ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 16 ATOM 14 N LIG 1 3.647 -3.348 3.031 0.00 0.00 -0.142 N ATOM 15 H LIG 1 4.354 -3.205 2.303 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 4.081 -3.150 4.341 0.00 0.00 +0.430 C ATOM 17 O LIG 1 3.416 -3.262 5.364 0.00 0.00 -0.224 OA BRANCH 14 20 ATOM 18 C LIG 1 0.080 -4.294 3.046 0.00 0.00 +0.001 A ATOM 19 C LIG 1 1.349 -3.929 3.496 0.00 0.00 +0.017 A ATOM 20 C LIG 1 2.379 -3.713 2.580 0.00 0.00 +0.076 A ATOM 21 C LIG 1 2.140 -3.862 1.214 0.00 0.00 +0.013 A ATOM 22 C LIG 1 0.871 -4.227 0.764 0.00 0.00 -0.021 A ATOM 23 C LIG 1 0.615 -4.386 -0.697 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -0.159 -4.443 1.680 0.00 0.00 -0.004 A ENDBRANCH 14 20 ENDBRANCH 1 16 TORSDOF 5 ENDMDL MODEL 673 REMARK Name = DCSD000727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.891 -0.232 -1.953 0.00 0.00 +0.241 C ATOM 2 O LIG 1 -0.284 0.575 -2.639 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 -1.665 -1.301 -2.393 0.00 0.00 -0.205 N ATOM 4 H LIG 1 -1.814 -1.516 -3.374 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -2.292 -2.009 -1.313 0.00 0.00 +0.116 C ATOM 6 C LIG 1 -1.460 -1.618 -0.109 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -0.975 -0.212 -0.446 0.00 0.00 +0.089 C ENDROOT TORSDOF 0 ENDMDL MODEL 674 REMARK Name = DCSD000728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.492 0.571 2.838 0.00 0.00 +0.035 A ATOM 2 C LIG 1 4.244 0.267 2.303 0.00 0.00 +0.153 A ATOM 3 F LIG 1 3.617 1.164 1.530 0.00 0.00 -0.203 F ATOM 4 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.077 A ATOM 5 C LIG 1 4.321 -1.896 3.382 0.00 0.00 +0.034 A ATOM 6 C LIG 1 5.582 -1.608 3.932 0.00 0.00 +0.064 A ATOM 7 N LIG 1 6.255 -2.560 4.754 0.00 0.00 -0.326 N ATOM 8 C LIG 1 7.398 -2.311 5.293 0.00 0.00 +0.086 C ATOM 9 C LIG 1 8.109 -1.013 5.111 0.00 0.00 +0.136 C ATOM 10 C LIG 1 7.478 -0.013 4.193 0.00 0.00 +0.205 C ATOM 11 O LIG 1 8.020 1.050 3.906 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 6.156 -0.361 3.649 0.00 0.00 +0.057 A ENDROOT BRANCH 4 13 ATOM 13 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.303 N ATOM 14 C LIG 1 1.502 -2.171 2.772 0.00 0.00 +0.110 C ATOM 15 C LIG 1 0.061 -1.984 2.299 0.00 0.00 +0.110 C ATOM 16 N LIG 1 -0.048 -2.124 0.848 0.00 0.00 -0.214 NA ATOM 17 H LIG 1 -1.019 -1.985 0.569 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 0.792 -1.129 0.183 0.00 0.00 +0.110 C ATOM 19 C LIG 1 2.260 -1.286 0.577 0.00 0.00 +0.110 C ENDBRANCH 4 13 BRANCH 9 20 ATOM 20 C LIG 1 8.299 -0.382 6.477 0.00 0.00 +0.392 C ATOM 21 O LIG 1 9.501 -0.271 6.846 0.00 0.00 -0.240 OA ATOM 22 O LIG 1 7.235 -0.049 7.070 0.00 0.00 -0.240 OA ENDBRANCH 9 20 BRANCH 7 23 ATOM 23 C LIG 1 5.605 -3.879 4.994 0.00 0.00 +0.106 C ATOM 24 C LIG 1 4.567 -3.734 6.086 0.00 0.00 +0.026 C ENDBRANCH 7 23 TORSDOF 3 ENDMDL MODEL 675 REMARK Name = DCSD000729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.641 -2.982 5.073 0.00 0.00 +0.074 A ATOM 2 C LIG 1 5.843 -3.565 4.672 0.00 0.00 +0.018 A ATOM 3 C LIG 1 6.682 -4.155 5.617 0.00 0.00 +0.022 A ATOM 4 C LIG 1 6.319 -4.163 6.964 0.00 0.00 +0.127 A ATOM 5 C LIG 1 5.117 -3.580 7.365 0.00 0.00 +0.022 A ATOM 6 C LIG 1 4.278 -2.990 6.420 0.00 0.00 +0.018 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 2.552 -1.752 4.319 0.00 0.00 +0.269 C ATOM 8 O LIG 1 2.025 -1.637 5.432 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 3.788 -2.383 4.113 0.00 0.00 -0.175 N ATOM 10 H LIG 1 4.114 -2.413 3.150 0.00 0.00 +0.000 HD BRANCH 7 13 ATOM 11 C LIG 1 1.956 0.154 1.159 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.557 -0.325 2.323 0.00 0.00 +0.005 A ATOM 13 C LIG 1 1.898 -1.270 3.110 0.00 0.00 +0.062 A ATOM 14 C LIG 1 0.639 -1.736 2.732 0.00 0.00 +0.084 A ATOM 15 C LIG 1 0.038 -1.257 1.568 0.00 0.00 +0.007 A ATOM 16 C LIG 1 0.697 -0.312 0.781 0.00 0.00 +0.000 A BRANCH 14 17 ATOM 17 C LIG 1 -0.080 -2.734 3.547 0.00 0.00 +0.388 C ATOM 18 O LIG 1 -0.865 -2.321 4.478 0.00 0.00 -0.241 OA ATOM 19 O LIG 1 0.105 -3.983 3.296 0.00 0.00 -0.241 OA ENDBRANCH 14 17 ENDBRANCH 7 13 ENDBRANCH 1 9 BRANCH 4 20 ATOM 20 S LIG 1 7.369 -4.902 8.147 0.00 0.00 +0.095 S ATOM 21 O LIG 1 6.562 -5.334 9.282 0.00 0.00 -0.148 OA ATOM 22 O LIG 1 8.193 -5.886 7.456 0.00 0.00 -0.148 OA BRANCH 20 23 ATOM 23 N LIG 1 8.384 -3.595 8.626 0.00 0.00 -0.070 N ATOM 24 H LIG 1 9.249 -3.473 8.083 0.00 0.00 +0.000 HD BRANCH 23 25 ATOM 25 C LIG 1 7.758 -2.370 9.045 0.00 0.00 +0.203 A ATOM 26 S LIG 1 8.424 -0.837 8.656 0.00 0.00 -0.048 S ATOM 27 C LIG 1 7.125 -0.088 9.490 0.00 0.00 +0.059 A ATOM 28 C LIG 1 6.285 -1.056 10.001 0.00 0.00 +0.108 A ATOM 29 N LIG 1 6.646 -2.364 9.747 0.00 0.00 -0.220 NA ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 4 20 TORSDOF 6 ENDMDL MODEL 676 REMARK Name = DCSD000730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.933 -0.949 -0.033 0.00 0.00 +0.186 C ATOM 2 C LIG 1 0.770 -0.285 0.728 0.00 0.00 +0.186 C ATOM 3 C LIG 1 0.122 -1.198 1.785 0.00 0.00 +0.186 C ATOM 4 C LIG 1 1.149 -1.878 2.701 0.00 0.00 +0.186 C ATOM 5 C LIG 1 2.246 -2.575 1.883 0.00 0.00 +0.186 C ATOM 6 C LIG 1 2.946 -1.630 0.897 0.00 0.00 +0.186 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.396 -1.913 -0.935 0.00 0.00 -0.268 OA BRANCH 7 8 ATOM 8 P LIG 1 2.289 -2.334 -2.253 0.00 0.00 +0.533 P ATOM 9 O LIG 1 2.473 -1.036 -3.033 0.00 0.00 -0.222 OA ATOM 10 O LIG 1 3.579 -2.915 -1.683 0.00 0.00 -0.115 OA ATOM 11 O LIG 1 1.406 -3.360 -2.959 0.00 0.00 -0.115 OA ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 12 ATOM 12 O LIG 1 1.223 0.918 1.344 0.00 0.00 -0.268 OA BRANCH 12 13 ATOM 13 P LIG 1 1.353 2.272 0.416 0.00 0.00 +0.533 P ATOM 14 O LIG 1 2.364 1.909 -0.668 0.00 0.00 -0.222 OA ATOM 15 O LIG 1 -0.059 2.530 -0.101 0.00 0.00 -0.115 OA ATOM 16 O LIG 1 1.854 3.324 1.402 0.00 0.00 -0.115 OA ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 3 17 ATOM 17 O LIG 1 -0.648 -2.195 1.117 0.00 0.00 -0.268 OA BRANCH 17 18 ATOM 18 P LIG 1 -2.146 -1.789 0.567 0.00 0.00 +0.533 P ATOM 19 O LIG 1 -2.922 -1.376 1.814 0.00 0.00 -0.222 OA ATOM 20 O LIG 1 -1.905 -0.657 -0.427 0.00 0.00 -0.115 OA ATOM 21 O LIG 1 -2.645 -3.081 -0.074 0.00 0.00 -0.115 OA ENDBRANCH 17 18 ENDBRANCH 3 17 BRANCH 4 22 ATOM 22 O LIG 1 1.712 -0.898 3.570 0.00 0.00 -0.268 OA BRANCH 22 23 ATOM 23 P LIG 1 0.827 -0.393 4.865 0.00 0.00 +0.533 P ATOM 24 O LIG 1 -0.440 0.207 4.263 0.00 0.00 -0.222 OA ATOM 25 O LIG 1 0.594 -1.654 5.693 0.00 0.00 -0.115 OA ATOM 26 O LIG 1 1.739 0.629 5.537 0.00 0.00 -0.115 OA ENDBRANCH 22 23 ENDBRANCH 4 22 BRANCH 5 27 ATOM 27 O LIG 1 3.219 -3.147 2.753 0.00 0.00 -0.268 OA BRANCH 27 28 ATOM 28 P LIG 1 4.112 -4.415 2.201 0.00 0.00 +0.533 P ATOM 29 O LIG 1 3.091 -5.503 1.881 0.00 0.00 -0.222 OA ATOM 30 O LIG 1 4.853 -3.871 0.983 0.00 0.00 -0.115 OA ATOM 31 O LIG 1 5.018 -4.743 3.383 0.00 0.00 -0.115 OA ENDBRANCH 27 28 ENDBRANCH 5 27 BRANCH 6 32 ATOM 32 O LIG 1 3.680 -0.625 1.593 0.00 0.00 -0.268 OA BRANCH 32 33 ATOM 33 P LIG 1 4.923 0.123 0.812 0.00 0.00 +0.533 P ATOM 34 O LIG 1 5.900 -0.999 0.470 0.00 0.00 -0.222 OA ATOM 35 O LIG 1 4.279 0.787 -0.401 0.00 0.00 -0.115 OA ATOM 36 O LIG 1 5.450 1.107 1.851 0.00 0.00 -0.115 OA ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 12 ENDMDL MODEL 677 REMARK Name = DCSD000731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.374 1.496 -2.866 0.00 0.00 -0.001 A ATOM 2 C LIG 1 0.750 1.449 -1.620 0.00 0.00 -0.021 A ATOM 3 C LIG 1 0.244 2.617 -1.049 0.00 0.00 -0.001 A ATOM 4 C LIG 1 0.363 3.832 -1.725 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.987 3.878 -2.971 0.00 0.00 +0.139 A ATOM 6 C LIG 1 1.493 2.711 -3.542 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.622 0.137 -0.889 0.00 0.00 +0.047 C BRANCH 7 8 ATOM 8 C LIG 1 -0.665 -0.586 -1.243 0.00 0.00 +0.139 C ATOM 9 S LIG 1 -2.065 0.078 -0.290 0.00 0.00 -0.046 S ATOM 10 C LIG 1 -2.488 -1.471 0.406 0.00 0.00 +0.299 C ATOM 11 O LIG 1 -3.432 -1.633 1.164 0.00 0.00 -0.261 OA ATOM 12 N LIG 1 -1.602 -2.421 -0.033 0.00 0.00 -0.135 N ATOM 13 H LIG 1 -1.692 -3.385 0.273 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -0.587 -2.054 -0.892 0.00 0.00 +0.259 C ATOM 15 O LIG 1 0.274 -2.812 -1.327 0.00 0.00 -0.272 OA ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 16 ATOM 16 O LIG 1 1.104 5.064 -3.630 0.00 0.00 -0.475 OA BRANCH 16 17 ATOM 17 C LIG 1 0.086 6.037 -3.402 0.00 0.00 +0.212 C BRANCH 17 18 ATOM 18 C LIG 1 -0.079 6.911 -4.641 0.00 0.00 +0.093 C BRANCH 18 19 ATOM 19 C LIG 1 -0.506 6.131 -5.852 0.00 0.00 +0.063 A ATOM 20 N LIG 1 0.481 5.628 -6.627 0.00 0.00 -0.248 NA ATOM 21 C LIG 1 0.091 4.927 -7.715 0.00 0.00 +0.094 A ATOM 22 C LIG 1 -1.232 4.706 -8.063 0.00 0.00 -0.003 A ATOM 23 C LIG 1 -2.218 5.239 -7.241 0.00 0.00 -0.002 A ATOM 24 C LIG 1 -1.857 5.966 -6.112 0.00 0.00 +0.015 A BRANCH 22 25 ATOM 25 C LIG 1 -1.586 3.923 -9.277 0.00 0.00 +0.028 C ATOM 26 C LIG 1 -1.728 2.429 -8.989 0.00 0.00 +0.005 C ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 5 16 TORSDOF 7 ENDMDL MODEL 678 REMARK Name = DCSD000732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 4.771 -5.215 2.668 0.00 0.00 +0.197 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 5.699 -5.076 1.570 0.00 0.00 -0.176 N ATOM 3 H LIG 1 5.368 -4.613 0.731 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 7.032 -5.464 1.662 0.00 0.00 +0.330 C ATOM 5 O LIG 1 7.506 -5.952 2.692 0.00 0.00 -0.250 OA ATOM 6 N LIG 1 7.789 -5.266 0.468 0.00 0.00 -0.204 N ATOM 7 C LIG 1 9.150 -5.798 0.469 0.00 0.00 +0.124 C ATOM 8 C LIG 1 10.074 -4.885 -0.306 0.00 0.00 +0.116 C ATOM 9 N LIG 1 9.589 -4.764 -1.667 0.00 0.00 -0.271 N ATOM 10 C LIG 1 8.230 -4.704 -1.930 0.00 0.00 +0.303 C ATOM 11 O LIG 1 7.703 -4.621 -3.034 0.00 0.00 -0.265 OA ATOM 12 C LIG 1 7.302 -4.714 -0.737 0.00 0.00 +0.310 C ATOM 13 O LIG 1 6.192 -4.230 -0.931 0.00 0.00 -0.265 OA BRANCH 9 14 ATOM 14 C LIG 1 10.572 -4.622 -2.728 0.00 0.00 +0.094 C ATOM 15 C LIG 1 10.957 -3.194 -2.917 0.00 0.00 +0.023 C ENDBRANCH 9 14 ENDBRANCH 1 2 BRANCH 1 19 ATOM 16 C LIG 1 2.762 -9.017 2.601 0.00 0.00 +0.000 A ATOM 17 C LIG 1 3.149 -8.411 1.406 0.00 0.00 -0.000 A ATOM 18 C LIG 1 3.800 -7.178 1.428 0.00 0.00 -0.002 A ATOM 19 C LIG 1 4.065 -6.551 2.645 0.00 0.00 +0.006 A ATOM 20 C LIG 1 3.679 -7.157 3.840 0.00 0.00 -0.002 A ATOM 21 C LIG 1 3.027 -8.390 3.818 0.00 0.00 -0.000 A ENDBRANCH 1 19 BRANCH 1 22 ATOM 22 C LIG 1 3.786 -4.053 2.608 0.00 0.00 +0.266 C ATOM 23 O LIG 1 3.374 -3.583 1.550 0.00 0.00 -0.271 OA ATOM 24 N LIG 1 3.389 -3.639 3.872 0.00 0.00 -0.193 N ATOM 25 H LIG 1 3.784 -4.091 4.691 0.00 0.00 +0.000 HD BRANCH 24 26 ATOM 26 CA LIG 1 2.428 -2.584 4.095 0.00 0.00 +0.200 C ATOM 27 C LIG 1 0.971 -2.979 3.799 0.00 0.00 +0.153 C ATOM 28 S LIG 1 -0.072 -1.685 3.028 0.00 0.00 -0.118 S ATOM 29 C LIG 1 -0.845 -1.153 4.636 0.00 0.00 +0.068 C ATOM 30 C LIG 1 -0.186 0.176 5.046 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -2.341 -0.911 4.408 0.00 0.00 +0.013 C ATOM 32 CA LIG 1 -0.534 -2.267 5.666 0.00 0.00 +0.189 C ATOM 33 N LIG 1 0.716 -2.858 5.234 0.00 0.00 -0.259 N ATOM 34 C LIG 1 1.974 -2.448 5.562 0.00 0.00 +0.249 C ATOM 35 O LIG 1 2.461 -2.030 6.587 0.00 0.00 -0.273 OA BRANCH 32 36 ATOM 36 C LIG 1 -1.606 -3.343 5.751 0.00 0.00 +0.383 C ATOM 37 OXT LIG 1 -2.083 -3.525 6.906 0.00 0.00 -0.244 OA ATOM 38 O LIG 1 -1.882 -3.916 4.660 0.00 0.00 -0.244 OA ENDBRANCH 32 36 ENDBRANCH 24 26 ENDBRANCH 1 22 TORSDOF 6 ENDMDL MODEL 679 REMARK Name = DCSD000733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.994 -0.697 -0.418 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.826 -1.374 -1.316 0.00 0.00 +0.005 A ATOM 3 C LIG 1 2.317 -1.892 -2.516 0.00 0.00 +0.059 A ATOM 4 C LIG 1 3.180 -2.614 -3.482 0.00 0.00 +0.216 C ATOM 5 C LIG 1 2.882 -2.730 -4.792 0.00 0.00 +0.163 C ATOM 6 N LIG 1 1.674 -2.130 -5.301 0.00 0.00 -0.181 N ATOM 7 S LIG 1 0.308 -2.354 -4.268 0.00 0.00 +0.077 S ATOM 8 O LIG 1 0.087 -3.769 -4.041 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 -0.770 -1.487 -4.702 0.00 0.00 -0.150 OA ATOM 10 C LIG 1 1.852 -0.771 -5.890 0.00 0.00 +0.140 C ATOM 11 C LIG 1 0.951 -1.711 -2.764 0.00 0.00 +0.129 A ATOM 12 C LIG 1 0.109 -1.035 -1.883 0.00 0.00 +0.020 A ATOM 13 C LIG 1 0.640 -0.527 -0.702 0.00 0.00 +0.001 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 3.729 -3.377 -5.798 0.00 0.00 +0.288 C ATOM 15 O LIG 1 4.949 -3.367 -5.659 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 2.982 -3.938 -6.823 0.00 0.00 -0.155 N ATOM 17 H LIG 1 1.970 -3.848 -6.772 0.00 0.00 +0.000 HD BRANCH 16 18 ATOM 18 C LIG 1 3.465 -4.637 -7.956 0.00 0.00 +0.155 A ATOM 19 N LIG 1 2.570 -5.112 -8.850 0.00 0.00 -0.227 NA ATOM 20 C LIG 1 3.077 -5.772 -9.915 0.00 0.00 +0.100 A ATOM 21 C LIG 1 4.431 -5.978 -10.127 0.00 0.00 +0.021 A ATOM 22 C LIG 1 5.321 -5.474 -9.185 0.00 0.00 +0.004 A ATOM 23 C LIG 1 4.837 -4.789 -8.076 0.00 0.00 +0.036 A ENDBRANCH 16 18 ENDBRANCH 5 14 BRANCH 4 24 ATOM 24 O LIG 1 4.325 -3.137 -2.909 0.00 0.00 -0.285 OA ATOM 25 H LIG 1 4.842 -3.591 -3.580 0.00 0.00 +0.000 HD ENDBRANCH 4 24 TORSDOF 3 ENDMDL MODEL 680 REMARK Name = DCSD000734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.314 0.786 1.277 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.328 -0.005 0.687 0.00 0.00 -0.241 A ATOM 3 C LIG 1 1.966 0.318 0.828 0.00 0.00 -0.004 A ATOM 4 C LIG 1 0.927 -0.533 0.183 0.00 0.00 -0.008 C ATOM 5 C LIG 1 0.927 -1.824 0.544 0.00 0.00 -0.041 C ATOM 6 C LIG 1 1.881 -2.389 1.561 0.00 0.00 +0.816 C ATOM 7 C LIG 1 1.115 -3.159 2.643 0.00 0.00 +0.076 C ATOM 8 N LIG 1 0.240 -4.187 2.054 0.00 0.00 -0.271 NA ATOM 9 C LIG 1 -0.441 -4.942 3.105 0.00 0.00 +0.090 C ATOM 10 C LIG 1 -0.741 -3.582 1.137 0.00 0.00 +0.076 C ATOM 11 C LIG 1 -0.050 -2.827 -0.005 0.00 0.00 -0.442 C ATOM 12 C LIG 1 -0.059 -0.011 -0.740 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -0.635 1.247 -0.635 0.00 0.00 +0.008 A ATOM 14 S LIG 1 -1.745 1.539 -1.920 0.00 0.00 -0.091 S ATOM 15 C LIG 1 -1.473 0.002 -2.602 0.00 0.00 +0.035 A ATOM 16 C LIG 1 -0.438 2.345 0.379 0.00 0.00 +0.223 C ATOM 17 C LIG 1 0.160 1.879 1.706 0.00 0.00 +0.032 C ATOM 18 C LIG 1 -0.554 -0.724 -1.882 0.00 0.00 -0.233 A ATOM 19 C LIG 1 1.606 1.468 1.558 0.00 0.00 -0.022 A ATOM 20 C LIG 1 2.610 2.254 2.146 0.00 0.00 -0.004 A ATOM 21 C LIG 1 3.955 1.913 2.008 0.00 0.00 -0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 681 REMARK Name = DCSD000736 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.106 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 6 8 ATOM 8 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.010 S ATOM 9 O LIG 1 -1.197 1.240 1.940 0.00 0.00 -0.169 OA ATOM 10 O LIG 1 -0.135 0.603 4.133 0.00 0.00 -0.169 OA ATOM 11 C LIG 1 -1.760 -1.089 2.963 0.00 0.00 +0.182 C ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 682 REMARK Name = DCSD000737 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.022 A ATOM 6 C LIG 1 -0.388 0.132 2.674 0.00 0.00 +0.031 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.058 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.073 -2.204 -1.391 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 5.002 -2.779 0.585 0.00 0.00 -0.241 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 683 REMARK Name = DCSD000738 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.100 2.641 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.353 0.070 3.895 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.629 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.046 -2.229 -0.094 0.00 0.00 +0.007 C ATOM 11 C LIG 1 4.041 -2.616 -1.390 0.00 0.00 +0.086 C BRANCH 11 12 ATOM 12 C LIG 1 5.269 -3.252 -2.058 0.00 0.00 +0.388 C ATOM 13 O LIG 1 5.157 -3.580 -3.272 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 6.267 -3.376 -1.288 0.00 0.00 -0.240 OA ENDBRANCH 11 12 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 684 REMARK Name = DCSD000739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.542 -4.922 2.498 0.00 0.00 +0.040 A ATOM 2 C LIG 1 2.650 -5.088 3.879 0.00 0.00 +0.139 A ATOM 3 C LIG 1 2.082 -4.149 4.740 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.406 -3.045 4.221 0.00 0.00 +0.040 A ATOM 5 C LIG 1 1.298 -2.880 2.841 0.00 0.00 +0.139 A ATOM 6 C LIG 1 1.866 -3.818 1.979 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.309 -6.166 4.386 0.00 0.00 -0.475 OA BRANCH 7 8 ATOM 8 C LIG 1 4.374 -6.702 3.603 0.00 0.00 +0.205 C BRANCH 8 9 ATOM 9 C LIG 1 5.398 -7.335 4.535 0.00 0.00 +0.047 C BRANCH 9 10 ATOM 10 C LIG 1 6.578 -7.918 3.763 0.00 0.00 +0.004 C ATOM 11 C LIG 1 7.619 -8.511 4.700 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 0.633 -1.795 2.331 0.00 0.00 -0.475 OA BRANCH 12 13 ATOM 13 C LIG 1 0.654 -0.606 3.109 0.00 0.00 +0.207 C BRANCH 13 14 ATOM 14 C LIG 1 0.548 0.594 2.175 0.00 0.00 +0.065 C BRANCH 14 15 ATOM 15 C LIG 1 1.681 0.653 1.159 0.00 0.00 +0.076 C BRANCH 15 16 ATOM 16 N LIG 1 2.997 0.728 1.792 0.00 0.00 -0.268 NA ATOM 17 C LIG 1 4.047 0.281 0.866 0.00 0.00 +0.105 C ATOM 18 C LIG 1 5.410 0.379 1.544 0.00 0.00 +0.160 C ATOM 19 O LIG 1 5.659 1.720 1.969 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 4.660 2.152 2.894 0.00 0.00 +0.160 C ATOM 21 C LIG 1 3.278 2.096 2.250 0.00 0.00 +0.105 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 9 ENDMDL MODEL 685 REMARK Name = DCSD000740 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.536 1.351 -7.138 0.00 0.00 -0.000 A ATOM 2 C LIG 1 3.481 1.177 -6.128 0.00 0.00 -0.004 A ATOM 3 C LIG 1 3.138 1.411 -4.790 0.00 0.00 -0.023 A ATOM 4 C LIG 1 4.160 1.222 -3.703 0.00 0.00 +0.048 C ATOM 5 C LIG 1 3.887 2.180 -2.552 0.00 0.00 +0.098 C ATOM 6 N LIG 1 2.525 2.023 -2.053 0.00 0.00 -0.274 N ATOM 7 C LIG 1 1.412 2.010 -3.013 0.00 0.00 +0.117 C ATOM 8 C LIG 1 0.404 0.946 -2.567 0.00 0.00 +0.118 C ATOM 9 N LIG 1 0.066 1.046 -1.142 0.00 0.00 -0.269 N ATOM 10 C LIG 1 0.779 2.036 -0.339 0.00 0.00 +0.179 C ATOM 11 C LIG 1 -0.922 0.262 -0.538 0.00 0.00 +0.226 C ATOM 12 O LIG 1 -1.245 0.344 0.649 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 2.254 2.101 -0.687 0.00 0.00 +0.246 C ATOM 14 O LIG 1 3.093 2.334 0.183 0.00 0.00 -0.273 OA ATOM 15 C LIG 1 1.826 1.794 -4.457 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.889 1.974 -5.487 0.00 0.00 -0.003 A ATOM 17 C LIG 1 1.243 1.755 -6.819 0.00 0.00 -0.000 A ENDROOT BRANCH 11 18 ATOM 18 C LIG 1 -1.615 -0.729 -1.426 0.00 0.00 +0.077 C ATOM 19 C LIG 1 -2.819 -0.070 -2.103 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -3.610 -1.068 -2.944 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -4.025 -2.288 -2.127 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -2.824 -2.950 -1.457 0.00 0.00 +0.001 C ATOM 23 C LIG 1 -2.032 -1.956 -0.613 0.00 0.00 +0.009 C ENDBRANCH 11 18 TORSDOF 1 ENDMDL MODEL 686 REMARK Name = DCSD000742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.535 2.715 0.857 0.00 0.00 +0.057 C ATOM 2 C LIG 1 -1.919 1.749 -0.161 0.00 0.00 +0.003 C ATOM 3 C LIG 1 -2.408 0.282 0.407 0.00 0.00 +0.010 C ATOM 4 C LIG 1 -1.348 -0.875 0.522 0.00 0.00 +0.010 C ATOM 5 C LIG 1 0.163 -0.480 1.045 0.00 0.00 +0.013 C ATOM 6 C LIG 1 1.312 -1.515 0.654 0.00 0.00 +0.011 C ATOM 7 C LIG 1 1.180 -2.027 -0.888 0.00 0.00 -0.047 C ATOM 8 C LIG 1 2.324 -1.772 -1.724 0.00 0.00 +0.054 C ATOM 9 C LIG 1 3.605 -1.154 -1.536 0.00 0.00 +0.156 C ATOM 10 O LIG 1 4.140 -0.502 -2.456 0.00 0.00 -0.223 OA ATOM 11 C LIG 1 3.694 -0.714 -0.179 0.00 0.00 +0.034 C ATOM 12 C LIG 1 -0.018 -1.991 -1.382 0.00 0.00 -0.035 C ATOM 13 C LIG 1 2.676 -0.897 0.729 0.00 0.00 +0.006 C ATOM 14 C LIG 1 1.224 -2.780 1.568 0.00 0.00 +0.004 C ATOM 15 C LIG 1 0.395 0.855 0.479 0.00 0.00 -0.004 C ATOM 16 C LIG 1 -1.141 -1.505 -0.796 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -2.945 0.680 1.722 0.00 0.00 -0.004 C ATOM 18 C LIG 1 -0.466 1.765 -0.034 0.00 0.00 -0.000 C ATOM 19 C LIG 1 -2.447 1.994 -1.591 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -3.071 2.008 1.961 0.00 0.00 +0.007 C ENDROOT BRANCH 1 22 ATOM 21 C LIG 1 -2.878 5.038 1.966 0.00 0.00 +0.072 C ATOM 22 C LIG 1 -2.417 4.164 0.802 0.00 0.00 +0.151 C ATOM 23 O LIG 1 -1.966 4.823 -0.121 0.00 0.00 -0.296 OA ENDBRANCH 1 22 TORSDOF 1 ENDMDL MODEL 687 REMARK Name = DCSD000744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.613 0.579 -2.311 0.00 0.00 -0.178 N ATOM 2 H LIG 1 2.515 1.571 -2.106 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.448 -0.182 -2.343 0.00 0.00 +0.261 C ATOM 4 O LIG 1 1.359 -1.392 -2.532 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 6.540 -0.772 -2.970 0.00 0.00 -0.000 A ATOM 6 C LIG 1 6.311 0.573 -2.682 0.00 0.00 -0.003 A ATOM 7 C LIG 1 5.011 1.028 -2.462 0.00 0.00 -0.006 A ATOM 8 C LIG 1 4.795 2.475 -2.156 0.00 0.00 +0.032 C ATOM 9 C LIG 1 3.939 0.137 -2.531 0.00 0.00 +0.069 A ATOM 10 C LIG 1 4.168 -1.208 -2.819 0.00 0.00 +0.016 A ATOM 11 C LIG 1 5.469 -1.663 -3.039 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 0.220 0.679 -2.052 0.00 0.00 +0.151 C ATOM 13 C LIG 1 -0.075 0.716 -0.560 0.00 0.00 +0.029 C BRANCH 12 14 ATOM 14 N LIG 1 -0.897 0.142 -2.786 0.00 0.00 -0.210 NA ATOM 15 H LIG 1 -1.778 0.467 -2.374 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 -0.863 0.552 -4.189 0.00 0.00 +0.089 C BRANCH 16 17 ATOM 17 C LIG 1 -2.019 -0.033 -4.993 0.00 0.00 +0.019 C ATOM 18 C LIG 1 -1.980 0.370 -6.460 0.00 0.00 +0.002 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 3 12 TORSDOF 5 ENDMDL MODEL 688 REMARK Name = DCSD000745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.134 -3.650 -0.040 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -1.003 -2.892 1.306 0.00 0.00 +0.254 C ATOM 3 O LIG 1 -1.172 -3.428 2.401 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.715 -1.545 1.176 0.00 0.00 -0.181 N ATOM 5 H LIG 1 -0.611 -0.982 2.004 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -0.561 -0.931 -0.118 0.00 0.00 +0.229 C ATOM 7 N LIG 1 0.156 -1.790 -1.024 0.00 0.00 -0.181 N ATOM 8 H LIG 1 0.830 -1.390 -1.655 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.060 -3.157 -1.046 0.00 0.00 +0.254 C ATOM 10 O LIG 1 0.534 -3.906 -1.821 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -5.111 -3.293 -1.723 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -4.924 -3.181 -0.345 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -3.644 -3.296 0.196 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -2.551 -3.523 -0.640 0.00 0.00 -0.006 A ATOM 15 C LIG 1 -2.738 -3.634 -2.018 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -4.018 -3.519 -2.559 0.00 0.00 -0.000 A ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 C LIG 1 -0.888 -5.150 0.235 0.00 0.00 +0.022 C ATOM 18 C LIG 1 0.464 -5.383 0.821 0.00 0.00 +0.001 C ENDBRANCH 1 17 TORSDOF 2 ENDMDL MODEL 689 REMARK Name = DCSD000746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.103 -4.423 2.969 0.00 0.00 +0.341 C ATOM 2 O LIG 1 -0.645 -5.098 2.107 0.00 0.00 -0.245 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -0.914 -5.842 4.853 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -0.188 -4.733 4.418 0.00 0.00 +0.076 A ATOM 5 C LIG 1 0.459 -3.916 5.345 0.00 0.00 +0.008 A ATOM 6 C LIG 1 0.379 -4.207 6.707 0.00 0.00 +0.018 A ATOM 7 C LIG 1 -0.347 -5.315 7.142 0.00 0.00 +0.089 A ATOM 8 C LIG 1 -0.993 -6.133 6.215 0.00 0.00 +0.018 A BRANCH 7 9 ATOM 9 N LIG 1 -0.427 -5.610 8.519 0.00 0.00 -0.128 N ATOM 10 H LIG 1 0.001 -4.989 9.176 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -0.989 -6.380 8.821 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 1 12 ATOM 12 O LIG 1 0.646 -3.307 2.757 0.00 0.00 -0.444 OA BRANCH 12 13 ATOM 13 C LIG 1 0.800 -2.906 1.401 0.00 0.00 +0.226 C BRANCH 13 14 ATOM 14 C LIG 1 1.657 -1.654 1.340 0.00 0.00 +0.120 C BRANCH 14 15 ATOM 15 N LIG 1 1.848 -1.259 -0.055 0.00 0.00 -0.270 NA BRANCH 15 16 ATOM 16 C LIG 1 0.664 -0.564 -0.557 0.00 0.00 +0.072 C ATOM 17 C LIG 1 0.819 -0.206 -1.996 0.00 0.00 +0.019 C ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 3.033 -0.412 -0.188 0.00 0.00 +0.072 C ATOM 19 C LIG 1 2.878 0.855 0.583 0.00 0.00 +0.019 C ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 8 ENDMDL MODEL 690 REMARK Name = DCSD000747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.109 1.537 3.336 0.00 0.00 +0.057 C ATOM 2 C LIG 1 1.294 1.399 1.821 0.00 0.00 +0.003 C ATOM 3 C LIG 1 1.820 -0.155 1.671 0.00 0.00 +0.009 C ATOM 4 C LIG 1 1.154 -1.075 0.582 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.470 -0.950 0.371 0.00 0.00 +0.012 C ATOM 6 C LIG 1 -1.028 -1.484 -1.022 0.00 0.00 +0.012 C ATOM 7 C LIG 1 -0.151 -0.979 -2.298 0.00 0.00 -0.042 C ATOM 8 C LIG 1 1.204 -0.730 -1.988 0.00 0.00 +0.022 C ATOM 9 C LIG 1 -0.767 -0.285 -3.224 0.00 0.00 +0.029 C ATOM 10 C LIG 1 -2.120 0.200 -3.451 0.00 0.00 +0.172 C ATOM 11 O LIG 1 -2.495 0.852 -4.409 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 -2.939 -0.230 -2.339 0.00 0.00 +0.069 C ATOM 13 C LIG 1 -2.409 -0.967 -1.305 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -1.008 -3.047 -1.040 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -0.746 0.478 0.576 0.00 0.00 -0.004 C ATOM 16 C LIG 1 1.736 -0.789 -0.742 0.00 0.00 -0.000 C ATOM 17 C LIG 1 1.575 -0.643 3.041 0.00 0.00 -0.004 C ATOM 18 C LIG 1 -0.006 1.448 1.163 0.00 0.00 -0.000 C ATOM 19 C LIG 1 2.338 2.393 1.269 0.00 0.00 +0.000 C ATOM 20 C LIG 1 1.238 0.280 3.975 0.00 0.00 +0.007 C ENDROOT BRANCH 1 22 ATOM 21 C LIG 1 0.311 2.739 5.495 0.00 0.00 +0.072 C ATOM 22 C LIG 1 0.670 2.748 4.011 0.00 0.00 +0.151 C ATOM 23 O LIG 1 0.541 3.854 3.511 0.00 0.00 -0.296 OA ENDBRANCH 1 22 TORSDOF 1 ENDMDL MODEL 691 REMARK Name = DCSD000748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.947 -1.798 -0.034 0.00 0.00 +0.241 A ATOM 2 N LIG 1 0.849 -2.534 -0.270 0.00 0.00 -0.187 NA ATOM 3 C LIG 1 0.793 -3.021 -1.520 0.00 0.00 +0.195 A ATOM 4 N LIG 1 1.700 -2.837 -2.493 0.00 0.00 -0.187 NA ATOM 5 C LIG 1 2.743 -2.080 -2.113 0.00 0.00 +0.241 A ATOM 6 N LIG 1 2.934 -1.528 -0.904 0.00 0.00 -0.178 NA ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 2.072 -1.270 1.218 0.00 0.00 -0.205 N ATOM 8 H LIG 1 1.383 -1.423 1.920 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 3.235 -0.439 1.615 0.00 0.00 +0.096 C ATOM 10 C LIG 1 2.848 0.405 2.821 0.00 0.00 +0.023 C ATOM 11 C LIG 1 4.417 -1.348 1.919 0.00 0.00 +0.023 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 S LIG 1 -0.628 -4.013 -1.929 0.00 0.00 -0.075 S ATOM 13 C LIG 1 -1.306 -3.027 -3.283 0.00 0.00 +0.077 C ENDBRANCH 3 12 BRANCH 5 14 ATOM 14 N LIG 1 3.739 -1.841 -3.084 0.00 0.00 -0.205 N ATOM 15 H LIG 1 3.599 -2.252 -3.987 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 4.903 -1.054 -2.823 0.00 0.00 +0.096 C ATOM 17 C LIG 1 5.981 -1.417 -3.835 0.00 0.00 +0.023 C ATOM 18 C LIG 1 4.534 0.421 -2.898 0.00 0.00 +0.023 C ENDBRANCH 14 16 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 692 REMARK Name = DCSD000749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.472 4.155 4.936 0.00 0.00 +0.069 A ATOM 2 C LIG 1 0.584 3.247 5.011 0.00 0.00 +0.141 A ATOM 3 C LIG 1 1.712 3.551 5.773 0.00 0.00 +0.037 A ATOM 4 C LIG 1 1.784 4.763 6.460 0.00 0.00 +0.003 A ATOM 5 C LIG 1 0.728 5.670 6.385 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.401 5.367 5.623 0.00 0.00 +0.006 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.659 3.857 4.146 0.00 0.00 +0.176 C ATOM 8 O LIG 1 -1.584 3.139 3.130 0.00 0.00 -0.291 OA BRANCH 7 9 ATOM 9 C LIG 1 -3.024 4.433 4.566 0.00 0.00 +0.074 C BRANCH 9 10 ATOM 10 C LIG 1 -4.206 3.557 4.147 0.00 0.00 +0.035 C BRANCH 10 14 ATOM 11 C LIG 1 -7.958 5.273 5.344 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -7.415 5.585 4.098 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -6.196 5.028 3.710 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -5.522 4.158 4.567 0.00 0.00 -0.022 A ATOM 15 C LIG 1 -6.066 3.846 5.813 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -7.284 4.404 6.202 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 17 ATOM 17 O LIG 1 0.531 2.052 4.345 0.00 0.00 -0.473 OA BRANCH 17 18 ATOM 18 C LIG 1 0.614 0.872 5.140 0.00 0.00 +0.239 C BRANCH 18 19 ATOM 19 C LIG 1 0.521 -0.345 4.226 0.00 0.00 +0.213 C BRANCH 19 20 ATOM 20 O LIG 1 1.615 -0.310 3.309 0.00 0.00 -0.218 OA ATOM 21 H LIG 1 1.564 -1.127 2.791 0.00 0.00 +0.000 HD ENDBRANCH 19 20 BRANCH 19 22 ATOM 22 C LIG 1 -0.796 -0.420 3.453 0.00 0.00 +0.125 C BRANCH 22 23 ATOM 23 N LIG 1 -1.927 -0.488 4.348 0.00 0.00 -0.215 NA ATOM 24 H LIG 1 -1.841 -1.308 4.955 0.00 0.00 +0.000 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.185 -0.582 3.611 0.00 0.00 +0.089 C BRANCH 25 26 ATOM 26 C LIG 1 -4.397 -0.627 4.535 0.00 0.00 +0.019 C ATOM 27 C LIG 1 -5.711 -0.747 3.776 0.00 0.00 +0.002 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 2 17 TORSDOF 12 ENDMDL MODEL 693 REMARK Name = DCSD000750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.781 -1.240 3.161 0.00 0.00 +0.235 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.496 -2.660 2.668 0.00 0.00 +0.164 C BRANCH 2 3 ATOM 3 C LIG 1 -1.080 -3.675 3.743 0.00 0.00 +0.369 C ATOM 4 O LIG 1 -1.066 -3.264 4.936 0.00 0.00 -0.245 OA ATOM 5 O LIG 1 -0.801 -4.822 3.288 0.00 0.00 -0.245 OA ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 O LIG 1 -2.619 -0.563 2.224 0.00 0.00 -0.446 OA BRANCH 6 7 ATOM 7 C LIG 1 -3.965 -0.694 2.432 0.00 0.00 +0.317 C ATOM 8 O LIG 1 -4.490 -1.330 3.335 0.00 0.00 -0.250 OA BRANCH 7 9 ATOM 9 C LIG 1 -4.705 0.076 1.364 0.00 0.00 +0.110 C ATOM 10 C LIG 1 -6.212 -0.037 1.518 0.00 0.00 +0.012 C ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 1 11 ATOM 11 C LIG 1 -0.522 -0.399 3.365 0.00 0.00 +0.154 C BRANCH 11 12 ATOM 12 N LIG 1 -0.782 0.746 4.334 0.00 0.00 +0.313 N ATOM 13 C LIG 1 -1.196 0.183 5.686 0.00 0.00 +0.171 C ATOM 14 C LIG 1 -1.895 1.629 3.790 0.00 0.00 +0.171 C ATOM 15 C LIG 1 0.487 1.571 4.495 0.00 0.00 +0.171 C ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 694 REMARK Name = DCSD000751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 4.287 -2.036 -1.180 0.00 0.00 -0.473 OA ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 0.926 -5.519 -2.684 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.094 -5.682 -1.308 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.973 -4.855 -0.591 0.00 0.00 +0.003 A ATOM 5 C LIG 1 2.692 -3.848 -1.278 0.00 0.00 +0.034 A ATOM 6 C LIG 1 3.572 -3.021 -0.560 0.00 0.00 +0.139 A ATOM 7 C LIG 1 3.739 -3.184 0.815 0.00 0.00 +0.037 A ATOM 8 C LIG 1 3.032 -4.173 1.491 0.00 0.00 +0.003 A ATOM 9 C LIG 1 2.511 -3.699 -2.663 0.00 0.00 +0.003 A ATOM 10 C LIG 1 2.154 -5.004 0.794 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.634 -4.529 -3.360 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 C LIG 1 4.069 -0.702 -0.733 0.00 0.00 +0.239 C BRANCH 12 13 ATOM 13 C LIG 1 4.314 0.255 -1.896 0.00 0.00 +0.213 C BRANCH 13 14 ATOM 14 O LIG 1 3.393 -0.056 -2.941 0.00 0.00 -0.218 OA ATOM 15 H LIG 1 3.530 0.609 -3.633 0.00 0.00 +0.000 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 5.743 0.194 -2.436 0.00 0.00 +0.125 C BRANCH 16 17 ATOM 17 N LIG 1 6.706 0.531 -1.412 0.00 0.00 -0.217 NA ATOM 18 H LIG 1 6.517 1.471 -1.054 0.00 0.00 +0.000 HD BRANCH 17 19 ATOM 19 C LIG 1 8.071 0.495 -1.932 0.00 0.00 +0.073 C ATOM 20 C LIG 1 8.964 1.333 -1.029 0.00 0.00 +0.019 C ATOM 21 C LIG 1 8.539 -0.952 -2.002 0.00 0.00 +0.019 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 7 ENDMDL MODEL 695 REMARK Name = DCSD000752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.052 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.238 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.273 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.238 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.052 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.082 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.968 -2.188 -0.062 0.00 0.00 -0.283 OA ATOM 8 H LIG 1 3.844 -2.089 -1.019 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 3 9 ATOM 9 O LIG 1 3.892 -2.232 2.706 0.00 0.00 -0.280 OA ATOM 10 H LIG 1 3.717 -2.167 3.658 0.00 0.00 +0.000 HD ENDBRANCH 3 9 BRANCH 4 11 ATOM 11 O LIG 1 1.745 -1.093 4.037 0.00 0.00 -0.283 OA ATOM 12 H LIG 1 0.935 -0.657 4.345 0.00 0.00 +0.000 HD ENDBRANCH 4 11 BRANCH 6 13 ATOM 13 C LIG 1 -0.275 0.155 -0.190 0.00 0.00 +0.341 C ATOM 14 O LIG 1 -1.452 0.208 0.193 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 0.168 0.674 -1.375 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.808 1.312 -2.207 0.00 0.00 +0.209 C BRANCH 16 17 ATOM 17 C LIG 1 -0.123 1.819 -3.467 0.00 0.00 +0.048 C ATOM 18 C LIG 1 -1.098 2.524 -4.394 0.00 0.00 +0.004 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 13 TORSDOF 7 ENDMDL MODEL 696 REMARK Name = DCSD000753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.027 -0.339 1.124 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 1.736 -2.350 0.766 0.00 0.00 +0.010 A ATOM 4 C LIG 1 0.657 -1.777 1.440 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.763 -0.485 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 1.948 0.234 1.797 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.341 C ATOM 8 O LIG 1 5.133 -1.667 -0.281 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 3.755 -3.494 -0.524 0.00 0.00 -0.445 OA BRANCH 9 10 ATOM 10 C LIG 1 4.788 -4.191 -1.230 0.00 0.00 +0.209 C BRANCH 10 11 ATOM 11 C LIG 1 4.274 -5.568 -1.620 0.00 0.00 +0.048 C ATOM 12 C LIG 1 5.325 -6.373 -2.363 0.00 0.00 +0.004 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 13 ATOM 13 O LIG 1 -0.289 0.074 2.612 0.00 0.00 -0.287 OA ATOM 14 H LIG 1 -0.064 0.970 2.909 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 5 ENDMDL MODEL 697 REMARK Name = DCSD000754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.022 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.026 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.017 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.059 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.248 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.321 0.876 1.060 0.00 0.00 +0.124 C ATOM 8 S LIG 1 2.687 2.331 1.805 0.00 0.00 -0.031 S BRANCH 7 9 ATOM 9 N LIG 1 2.878 0.537 -0.153 0.00 0.00 -0.120 N ATOM 10 H LIG 1 3.540 1.152 -0.614 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 2.664 -0.334 -0.628 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 4 12 ATOM 12 C LIG 1 0.981 -2.130 4.758 0.00 0.00 +0.046 C BRANCH 12 13 ATOM 13 C LIG 1 0.387 -1.290 5.898 0.00 0.00 +0.006 C ATOM 14 C LIG 1 0.614 -1.933 7.257 0.00 0.00 +0.000 C ENDBRANCH 12 13 ENDBRANCH 4 12 TORSDOF 4 ENDMDL MODEL 698 REMARK Name = DCSD000755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.171 1.606 -2.330 0.00 0.00 +0.180 A ATOM 2 N LIG 1 -0.813 0.411 -2.007 0.00 0.00 -0.301 N ATOM 3 C LIG 1 -0.470 0.031 -0.824 0.00 0.00 +0.153 A ATOM 4 C LIG 1 -1.070 -1.071 -0.017 0.00 0.00 +0.283 A ATOM 5 O LIG 1 -2.006 -1.762 -0.358 0.00 0.00 -0.265 OA ATOM 6 N LIG 1 -0.426 -1.320 1.380 0.00 0.00 -0.245 N ATOM 7 C LIG 1 -0.914 -2.327 2.305 0.00 0.00 +0.138 C ATOM 8 C LIG 1 0.737 -0.338 1.740 0.00 0.00 +0.335 A ATOM 9 O LIG 1 1.269 -0.451 2.833 0.00 0.00 -0.246 OA ATOM 10 N LIG 1 1.266 0.811 0.758 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.381 1.630 1.264 0.00 0.00 +0.137 C ATOM 12 C LIG 1 0.678 0.922 -0.388 0.00 0.00 +0.170 A ATOM 13 N LIG 1 0.999 1.850 -1.364 0.00 0.00 -0.206 NA ENDROOT BRANCH 2 14 ATOM 14 C LIG 1 -1.803 0.008 -2.991 0.00 0.00 +0.141 C BRANCH 14 15 ATOM 15 C LIG 1 -3.089 0.800 -2.791 0.00 0.00 +0.175 C ATOM 16 C LIG 1 -4.310 0.120 -3.396 0.00 0.00 +0.038 C BRANCH 15 17 ATOM 17 O LIG 1 -2.926 2.093 -3.368 0.00 0.00 -0.221 OA ATOM 18 H LIG 1 -3.734 2.590 -3.165 0.00 0.00 +0.000 HD ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 2 14 TORSDOF 3 ENDMDL MODEL 699 REMARK Name = DCSD000756 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.125 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.020 A ENDROOT BRANCH 6 8 ATOM 8 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.093 S ATOM 9 O LIG 1 -1.186 1.243 1.935 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 -0.148 0.599 4.139 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 N LIG 1 -1.649 -1.097 2.908 0.00 0.00 +0.039 NA ATOM 12 H LIG 1 -2.493 -1.090 2.324 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -1.786 -1.530 3.830 0.00 0.00 +0.000 HD ENDBRANCH 8 11 ENDBRANCH 6 8 TORSDOF 2 ENDMDL MODEL 700 REMARK Name = DCSD000757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.450 -2.285 3.568 0.00 0.00 +0.077 A ATOM 2 C LIG 1 -3.762 -0.969 3.676 0.00 0.00 +0.202 A ATOM 3 O LIG 1 -4.026 -0.161 4.557 0.00 0.00 -0.286 OA ATOM 4 C LIG 1 -2.724 -0.686 2.667 0.00 0.00 +0.077 A ATOM 5 C LIG 1 -2.434 -1.651 1.703 0.00 0.00 +0.185 A ATOM 6 O LIG 1 -3.079 -2.860 1.648 0.00 0.00 -0.447 OA ATOM 7 C LIG 1 -1.454 -1.406 0.741 0.00 0.00 +0.214 A ATOM 8 C LIG 1 -0.764 -0.193 0.747 0.00 0.00 +0.232 A ATOM 9 C LIG 1 -1.054 0.772 1.713 0.00 0.00 +0.045 A ATOM 10 C LIG 1 -2.034 0.529 2.676 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -4.058 -3.104 2.580 0.00 0.00 +0.183 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -5.399 -3.824 5.270 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -5.531 -2.677 4.487 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.687 -1.901 4.575 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -7.711 -2.272 5.446 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -7.580 -3.419 6.229 0.00 0.00 +0.196 A ATOM 17 C LIG 1 -6.424 -4.195 6.141 0.00 0.00 +0.042 A BRANCH 16 18 ATOM 18 O LIG 1 -8.579 -3.781 7.078 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 -9.312 -3.147 7.026 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 8 20 ATOM 20 O LIG 1 0.197 0.062 -0.184 0.00 0.00 -0.283 OA ATOM 21 H LIG 1 0.577 0.943 -0.040 0.00 0.00 +0.000 HD ENDBRANCH 8 20 BRANCH 7 22 ATOM 22 O LIG 1 -1.165 -2.348 -0.207 0.00 0.00 -0.444 OA BRANCH 22 23 ATOM 23 C LIG 1 -1.912 -2.283 -1.421 0.00 0.00 +0.322 C ATOM 24 O LIG 1 -1.242 -1.439 -2.356 0.00 0.00 -0.316 OA ATOM 25 C LIG 1 0.089 -1.878 -2.634 0.00 0.00 +0.185 C ATOM 26 C LIG 1 0.066 -3.267 -3.279 0.00 0.00 +0.214 C ATOM 27 C LIG 1 -0.687 -4.262 -2.394 0.00 0.00 +0.221 C ATOM 28 C LIG 1 -2.043 -3.704 -1.967 0.00 0.00 +0.254 C BRANCH 26 29 ATOM 29 O LIG 1 1.393 -3.753 -3.462 0.00 0.00 -0.218 OA ATOM 30 H LIG 1 1.789 -3.815 -2.579 0.00 0.00 +0.000 HD ENDBRANCH 26 29 BRANCH 27 31 ATOM 31 O LIG 1 -0.887 -5.467 -3.136 0.00 0.00 -0.217 OA ATOM 32 H LIG 1 -1.407 -5.223 -3.917 0.00 0.00 +0.000 HD ENDBRANCH 27 31 BRANCH 28 33 ATOM 33 O LIG 1 -2.580 -4.555 -0.955 0.00 0.00 -0.213 OA ATOM 34 H LIG 1 -3.437 -4.178 -0.705 0.00 0.00 +0.000 HD ENDBRANCH 28 33 BRANCH 25 35 ATOM 35 C LIG 1 0.727 -0.831 -3.543 0.00 0.00 +0.214 C BRANCH 35 36 ATOM 36 O LIG 1 -0.016 -0.767 -4.747 0.00 0.00 -0.218 OA ATOM 37 H LIG 1 0.408 -0.096 -5.308 0.00 0.00 +0.000 HD ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 22 23 ENDBRANCH 7 22 TORSDOF 10 ENDMDL MODEL 701 REMARK Name = DCSD000758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.981 -0.303 -0.237 0.00 0.00 +0.345 C ATOM 2 O LIG 1 0.734 0.935 0.286 0.00 0.00 -0.376 OA ATOM 3 C LIG 1 -0.559 0.998 0.699 0.00 0.00 +0.428 C ATOM 4 O LIG 1 -1.075 1.978 1.215 0.00 0.00 -0.224 OA ATOM 5 N LIG 1 -1.147 -0.209 0.438 0.00 0.00 -0.159 N ATOM 6 H LIG 1 -2.108 -0.423 0.685 0.00 0.00 +0.000 HD ATOM 7 O LIG 1 2.057 -0.656 -0.696 0.00 0.00 -0.248 OA ATOM 8 C LIG 1 -0.261 -1.154 -0.167 0.00 0.00 +0.197 C ATOM 9 C LIG 1 -0.730 -1.588 -1.539 0.00 0.00 +0.036 C ENDROOT TORSDOF 0 ENDMDL MODEL 702 REMARK Name = DCSD000759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.458 -1.516 -1.658 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.111 -1.314 -1.932 0.00 0.00 -0.203 NA ATOM 3 C LIG 1 -0.286 -0.554 -0.957 0.00 0.00 +0.186 A ATOM 4 N LIG 1 -1.480 0.018 -0.609 0.00 0.00 -0.196 N ATOM 5 H LIG 1 -2.304 -0.129 -1.183 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.560 0.796 0.528 0.00 0.00 +0.226 A ATOM 7 CL LIG 1 -3.098 1.463 0.872 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 -0.570 1.053 1.341 0.00 0.00 -0.203 NA ATOM 9 C LIG 1 0.652 0.478 1.001 0.00 0.00 +0.161 A ATOM 10 CL LIG 1 1.965 0.820 2.080 0.00 0.00 -0.059 Cl ATOM 11 C LIG 1 0.863 -0.296 -0.075 0.00 0.00 +0.147 A ATOM 12 N LIG 1 1.943 -0.947 -0.591 0.00 0.00 -0.218 NA ENDROOT TORSDOF 0 ENDMDL MODEL 703 REMARK Name = DCSD000760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.049 A ATOM 2 C LIG 1 4.822 -3.217 0.466 0.00 0.00 +0.174 A ATOM 3 N LIG 1 5.870 -3.788 -0.164 0.00 0.00 -0.193 NA ATOM 4 C LIG 1 6.112 -3.318 -1.403 0.00 0.00 +0.258 A ATOM 5 N LIG 1 5.426 -2.360 -2.054 0.00 0.00 -0.215 NA ATOM 6 C LIG 1 4.391 -1.833 -1.366 0.00 0.00 +0.065 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.647 -2.184 0.483 0.00 0.00 +0.001 A ATOM 8 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.004 A ATOM 9 C LIG 1 3.117 -0.504 1.407 0.00 0.00 +0.001 A ATOM 10 C LIG 1 2.039 0.069 2.081 0.00 0.00 +0.011 A ATOM 11 C LIG 1 0.764 -0.484 1.956 0.00 0.00 +0.058 A ATOM 12 CL LIG 1 -0.566 0.222 2.788 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 0.568 -1.610 1.157 0.00 0.00 +0.011 A ENDBRANCH 1 8 BRANCH 2 14 ATOM 14 N LIG 1 4.520 -3.672 1.774 0.00 0.00 -0.107 N ATOM 15 H LIG 1 5.113 -4.354 2.194 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 3.780 -3.233 2.277 0.00 0.00 +0.000 HD ENDBRANCH 2 14 BRANCH 4 17 ATOM 17 N LIG 1 7.201 -3.893 -2.093 0.00 0.00 -0.086 N ATOM 18 H LIG 1 7.708 -4.640 -1.666 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 7.387 -3.607 -3.033 0.00 0.00 +0.000 HD ENDBRANCH 4 17 BRANCH 6 20 ATOM 20 C LIG 1 3.625 -0.768 -2.082 0.00 0.00 +0.046 C ATOM 21 C LIG 1 4.359 0.569 -2.084 0.00 0.00 +0.007 C ENDBRANCH 6 20 TORSDOF 4 ENDMDL MODEL 704 REMARK Name = DCSD000761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.206 -3.567 4.495 0.00 0.00 +0.187 A ATOM 2 O LIG 1 -0.708 -2.880 3.401 0.00 0.00 -0.450 OA ATOM 3 C LIG 1 0.140 -2.065 2.696 0.00 0.00 +0.155 A ATOM 4 C LIG 1 1.484 -1.906 3.026 0.00 0.00 +0.116 A ATOM 5 C LIG 1 2.025 -2.643 4.179 0.00 0.00 +0.243 A ATOM 6 O LIG 1 3.199 -2.547 4.513 0.00 0.00 -0.283 OA ATOM 7 C LIG 1 2.301 -1.062 2.270 0.00 0.00 +0.205 A ATOM 8 C LIG 1 1.762 -0.376 1.181 0.00 0.00 +0.084 A ATOM 9 C LIG 1 0.416 -0.535 0.849 0.00 0.00 +0.202 A ATOM 10 C LIG 1 -0.397 -1.379 1.606 0.00 0.00 +0.080 A ATOM 11 C LIG 1 1.071 -3.508 4.913 0.00 0.00 +0.269 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -1.526 -4.193 6.505 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.219 -4.405 5.161 0.00 0.00 +0.041 A ATOM 14 C LIG 1 -1.873 -5.409 4.447 0.00 0.00 +0.049 A ATOM 15 C LIG 1 -2.833 -6.201 5.077 0.00 0.00 +0.234 A ATOM 16 C LIG 1 -3.140 -5.989 6.420 0.00 0.00 +0.234 A ATOM 17 C LIG 1 -2.486 -4.984 7.135 0.00 0.00 +0.045 A BRANCH 15 18 ATOM 18 O LIG 1 -3.464 -7.179 4.369 0.00 0.00 -0.283 OA ATOM 19 H LIG 1 -3.138 -7.197 3.456 0.00 0.00 +0.000 HD ENDBRANCH 15 18 BRANCH 16 20 ATOM 20 O LIG 1 -4.076 -6.755 7.047 0.00 0.00 -0.283 OA ATOM 21 H LIG 1 -4.169 -6.480 7.973 0.00 0.00 +0.000 HD ENDBRANCH 16 20 ENDBRANCH 1 13 BRANCH 7 22 ATOM 22 O LIG 1 3.620 -0.872 2.551 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 3.877 -1.397 3.325 0.00 0.00 +0.000 HD ENDBRANCH 7 22 BRANCH 9 24 ATOM 24 O LIG 1 -0.105 0.136 -0.215 0.00 0.00 -0.286 OA ATOM 25 H LIG 1 0.578 0.679 -0.638 0.00 0.00 +0.000 HD ENDBRANCH 9 24 BRANCH 11 26 ATOM 26 O LIG 1 1.546 -4.230 5.987 0.00 0.00 -0.280 OA ATOM 27 H LIG 1 2.482 -4.046 6.118 0.00 0.00 +0.000 HD ENDBRANCH 11 26 TORSDOF 6 ENDMDL MODEL 705 REMARK Name = DCSD000762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.970 -2.278 2.735 0.00 0.00 +0.272 C ATOM 2 O LIG 1 4.998 -2.664 2.164 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 3.779 -2.367 4.122 0.00 0.00 -0.175 N ATOM 4 H LIG 1 2.891 -2.015 4.470 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 0.548 -1.640 1.363 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.607 -2.224 2.058 0.00 0.00 +0.008 A ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.094 A ATOM 8 C LIG 1 3.090 -0.496 1.251 0.00 0.00 +0.200 A ATOM 9 C LIG 1 2.031 0.088 0.556 0.00 0.00 +0.042 A ATOM 10 C LIG 1 0.760 -0.484 0.612 0.00 0.00 +0.003 A BRANCH 8 11 ATOM 11 O LIG 1 4.324 0.079 1.185 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 4.295 0.871 0.625 0.00 0.00 +0.000 HD ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 C LIG 1 4.664 -2.885 5.101 0.00 0.00 +0.074 A ATOM 14 C LIG 1 4.292 -2.889 6.445 0.00 0.00 +0.020 A ATOM 15 C LIG 1 5.163 -3.398 7.408 0.00 0.00 +0.043 A ATOM 16 C LIG 1 6.406 -3.904 7.027 0.00 0.00 +0.196 A ATOM 17 C LIG 1 6.778 -3.900 5.682 0.00 0.00 +0.043 A ATOM 18 C LIG 1 5.907 -3.391 4.719 0.00 0.00 +0.020 A BRANCH 16 19 ATOM 19 O LIG 1 7.256 -4.401 7.966 0.00 0.00 -0.287 OA ATOM 20 H LIG 1 8.074 -4.713 7.548 0.00 0.00 +0.000 HD ENDBRANCH 16 19 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 706 REMARK Name = DCSD000763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.655 -0.778 -0.364 0.00 0.00 +0.197 A ATOM 2 N LIG 1 0.260 -2.084 -0.442 0.00 0.00 -0.221 N ATOM 3 H LIG 1 -0.645 -2.450 -0.179 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 1.313 -2.802 -0.937 0.00 0.00 +0.146 A ATOM 5 N LIG 1 2.354 -2.037 -1.181 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.219 -4.259 -1.146 0.00 0.00 +0.074 C ATOM 7 C LIG 1 1.950 -0.774 -0.826 0.00 0.00 +0.397 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 2.829 0.308 -0.960 0.00 0.00 +0.103 N ATOM 9 O LIG 1 3.996 0.116 -1.408 0.00 0.00 +0.043 OA ATOM 10 O LIG 1 2.451 1.468 -0.631 0.00 0.00 -0.575 OA ENDBRANCH 7 8 TORSDOF 1 ENDMDL MODEL 707 REMARK Name = DCSD000764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C1* LIG 1 -0.464 -1.128 -0.578 0.00 0.00 +0.256 C ATOM 2 O4* LIG 1 0.096 -1.268 0.746 0.00 0.00 -0.330 OA ATOM 3 C4* LIG 1 0.458 0.035 1.230 0.00 0.00 +0.183 C ATOM 4 C3* LIG 1 0.552 0.925 0.004 0.00 0.00 +0.216 C ATOM 5 C2* LIG 1 -0.568 0.371 -0.852 0.00 0.00 +0.235 C ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 -2.306 -2.459 -1.791 0.00 0.00 +0.199 A ATOM 7 N LIG 1 -1.794 -1.837 -0.675 0.00 0.00 -0.202 N ATOM 8 N LIG 1 -2.742 -1.972 0.397 0.00 0.00 -0.141 N ATOM 9 H LIG 1 -2.622 -1.609 1.334 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -3.763 -2.682 -0.190 0.00 0.00 +0.240 A ATOM 11 N LIG 1 -3.506 -2.985 -1.530 0.00 0.00 -0.199 NA BRANCH 10 12 ATOM 12 C LIG 1 -4.967 -3.088 0.455 0.00 0.00 +0.322 C ATOM 13 O LIG 1 -5.220 -2.809 1.656 0.00 0.00 -0.263 OA ATOM 14 N LIG 1 -5.918 -3.813 -0.284 0.00 0.00 -0.081 N ATOM 15 H LIG 1 -6.795 -4.130 0.118 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -5.721 -4.028 -1.255 0.00 0.00 +0.000 HD ENDBRANCH 10 12 ENDBRANCH 1 7 BRANCH 4 17 ATOM 17 O3* LIG 1 0.339 2.282 0.340 0.00 0.00 -0.217 OA ATOM 18 H3* LIG 1 -0.498 2.328 0.833 0.00 0.00 +0.000 HD ENDBRANCH 4 17 BRANCH 5 19 ATOM 19 O2* LIG 1 -0.378 0.672 -2.224 0.00 0.00 -0.215 OA ATOM 20 H2* LIG 1 0.466 0.269 -2.490 0.00 0.00 +0.000 HD ENDBRANCH 5 19 BRANCH 3 21 ATOM 21 C5* LIG 1 1.758 -0.052 2.010 0.00 0.00 +0.214 C BRANCH 21 22 ATOM 22 O5* LIG 1 1.561 -0.893 3.135 0.00 0.00 -0.218 OA ATOM 23 H5* LIG 1 2.407 -0.929 3.612 0.00 0.00 +0.000 HD ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 6 ENDMDL MODEL 708 REMARK Name = DCSD000766 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.801 3.869 3.976 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -5.100 3.137 2.999 0.00 0.00 +0.199 A ATOM 3 C LIG 1 -4.356 2.004 3.340 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -4.280 1.583 4.667 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -3.580 0.431 5.099 0.00 0.00 -0.172 N ATOM 6 H LIG 1 -3.568 0.257 6.102 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -2.910 -0.487 4.304 0.00 0.00 +0.265 C ATOM 8 O LIG 1 -2.713 -0.538 3.098 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 -2.320 -1.613 5.093 0.00 0.00 +0.034 C ATOM 10 C LIG 1 -0.833 -1.769 4.953 0.00 0.00 +0.036 C ATOM 11 C LIG 1 -3.058 -2.444 5.852 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.487 -2.449 6.089 0.00 0.00 -0.005 C ATOM 13 C LIG 1 -5.442 -2.357 5.150 0.00 0.00 -0.024 C ATOM 14 C LIG 1 -6.947 -2.398 5.375 0.00 0.00 +0.052 C ATOM 15 C LIG 1 -7.667 -3.480 4.556 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -7.556 -0.981 5.172 0.00 0.00 +0.158 C ATOM 17 C LIG 1 -9.107 -0.929 5.131 0.00 0.00 +0.061 C ATOM 18 C LIG 1 -9.778 -1.692 6.280 0.00 0.00 +0.005 C ATOM 19 C LIG 1 -9.682 0.516 4.962 0.00 0.00 +0.158 C ATOM 20 C LIG 1 -9.864 1.084 3.524 0.00 0.00 +0.071 C ATOM 21 C LIG 1 -8.576 1.054 2.692 0.00 0.00 +0.006 C ATOM 22 C LIG 1 -10.432 2.552 3.477 0.00 0.00 +0.174 C ATOM 23 C LIG 1 -11.384 2.797 2.267 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -12.712 2.027 2.434 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -11.693 4.309 2.068 0.00 0.00 +0.144 C ATOM 26 C LIG 1 -10.492 5.118 1.667 0.00 0.00 +0.043 C ATOM 27 C LIG 1 -9.955 6.080 2.425 0.00 0.00 +0.174 C ATOM 28 O LIG 1 -8.924 6.867 1.996 0.00 0.00 -0.440 OA ATOM 29 C LIG 1 -7.777 6.871 2.847 0.00 0.00 +0.326 C ATOM 30 O LIG 1 -8.017 6.756 4.270 0.00 0.00 -0.443 OA ATOM 31 C LIG 1 -7.278 5.680 4.695 0.00 0.00 +0.145 A ATOM 32 C LIG 1 -7.217 5.277 6.012 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -7.970 6.017 7.066 0.00 0.00 +0.038 C ATOM 34 C LIG 1 -6.435 4.162 6.324 0.00 0.00 +0.198 A ATOM 35 C LIG 1 -7.026 8.176 2.601 0.00 0.00 +0.100 C ATOM 36 C LIG 1 -6.895 5.693 2.483 0.00 0.00 +0.252 C ATOM 37 O LIG 1 -6.567 5.418 1.345 0.00 0.00 -0.284 OA ATOM 38 C LIG 1 -4.954 2.324 5.650 0.00 0.00 +0.214 A ATOM 39 C LIG 1 -6.587 4.995 3.712 0.00 0.00 +0.079 A ATOM 40 C LIG 1 -5.727 3.452 5.325 0.00 0.00 +0.082 A ENDROOT BRANCH 2 41 ATOM 41 O LIG 1 -5.111 3.501 1.683 0.00 0.00 -0.286 OA ATOM 42 H LIG 1 -5.651 4.297 1.564 0.00 0.00 +0.000 HD ENDBRANCH 2 41 BRANCH 3 43 ATOM 43 C LIG 1 -3.666 1.436 2.192 0.00 0.00 +0.122 C ATOM 44 N LIG 1 -4.298 0.942 1.164 0.00 0.00 -0.180 NA BRANCH 44 45 ATOM 45 N LIG 1 -3.489 0.460 0.193 0.00 0.00 -0.230 N ATOM 46 C LIG 1 -2.927 1.394 -0.759 0.00 0.00 +0.128 C ATOM 47 C LIG 1 -1.632 0.850 -1.363 0.00 0.00 +0.096 C ATOM 48 N LIG 1 -1.830 -0.513 -1.884 0.00 0.00 -0.269 NA ATOM 49 C LIG 1 -0.599 -1.008 -2.502 0.00 0.00 +0.090 C ATOM 50 C LIG 1 -2.265 -1.418 -0.807 0.00 0.00 +0.096 C ATOM 51 C LIG 1 -3.576 -0.937 -0.184 0.00 0.00 +0.128 C ENDBRANCH 44 45 ENDBRANCH 3 43 BRANCH 16 52 ATOM 52 O LIG 1 -7.049 -0.474 3.933 0.00 0.00 -0.223 OA ATOM 53 H LIG 1 -7.338 -1.095 3.249 0.00 0.00 +0.000 HD ENDBRANCH 16 52 BRANCH 19 54 ATOM 54 O LIG 1 -8.708 1.345 5.635 0.00 0.00 -0.223 OA ATOM 55 H LIG 1 -8.692 1.032 6.547 0.00 0.00 +0.000 HD ENDBRANCH 19 54 BRANCH 25 56 ATOM 56 O LIG 1 -12.646 4.485 1.016 0.00 0.00 -0.349 OA ATOM 57 C LIG 1 -13.331 5.720 1.146 0.00 0.00 +0.174 C ENDBRANCH 25 56 BRANCH 34 58 ATOM 58 O LIG 1 -6.397 3.787 7.641 0.00 0.00 -0.287 OA ATOM 59 H LIG 1 -6.939 4.389 8.169 0.00 0.00 +0.000 HD ENDBRANCH 34 58 BRANCH 38 60 ATOM 60 O LIG 1 -4.839 1.891 6.947 0.00 0.00 -0.285 OA ATOM 61 H LIG 1 -4.273 1.108 6.980 0.00 0.00 +0.000 HD ENDBRANCH 38 60 BRANCH 22 62 ATOM 62 O LIG 1 -11.114 2.935 4.667 0.00 0.00 -0.452 OA BRANCH 62 63 ATOM 63 C LIG 1 -10.567 3.983 5.353 0.00 0.00 +0.317 C ATOM 64 O LIG 1 -9.562 4.606 5.037 0.00 0.00 -0.250 OA ATOM 65 C LIG 1 -11.385 4.273 6.574 0.00 0.00 +0.121 C ENDBRANCH 62 63 ENDBRANCH 22 62 TORSDOF 10 ENDMDL MODEL 709 REMARK Name = DCSD000767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.304 2.095 -0.976 0.00 0.00 +0.031 A ATOM 2 C LIG 1 1.412 1.302 -0.497 0.00 0.00 +0.101 A ATOM 3 N LIG 1 2.235 0.535 -1.148 0.00 0.00 -0.226 NA ATOM 4 C LIG 1 3.145 0.170 -0.186 0.00 0.00 +0.147 A ATOM 5 N LIG 1 2.912 0.672 0.978 0.00 0.00 -0.288 N ATOM 6 C LIG 1 3.824 0.421 2.011 0.00 0.00 +0.081 A ATOM 7 C LIG 1 4.896 -0.367 1.803 0.00 0.00 +0.015 A ATOM 8 C LIG 1 5.122 -0.967 0.488 0.00 0.00 -0.017 A ATOM 9 C LIG 1 6.323 -1.847 0.338 0.00 0.00 +0.031 C ATOM 10 C LIG 1 4.273 -0.709 -0.526 0.00 0.00 +0.033 A ATOM 11 C LIG 1 1.825 1.353 0.943 0.00 0.00 +0.102 A ATOM 12 C LIG 1 0.982 2.062 1.935 0.00 0.00 +0.130 A ATOM 13 N LIG 1 1.184 1.711 3.257 0.00 0.00 -0.171 N ATOM 14 H LIG 1 1.821 0.932 3.389 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 0.672 2.233 4.434 0.00 0.00 +0.265 C ATOM 16 O LIG 1 0.160 3.335 4.603 0.00 0.00 -0.268 OA ATOM 17 C LIG 1 0.866 1.312 5.606 0.00 0.00 +0.034 C ATOM 18 C LIG 1 1.536 1.931 6.796 0.00 0.00 +0.036 C ATOM 19 C LIG 1 0.462 0.026 5.589 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -0.241 -0.645 4.513 0.00 0.00 -0.005 C ATOM 21 C LIG 1 -0.266 -1.978 4.354 0.00 0.00 -0.024 C ATOM 22 C LIG 1 -0.858 -2.708 3.155 0.00 0.00 +0.052 C ATOM 23 C LIG 1 -2.153 -2.066 2.651 0.00 0.00 +0.007 C ATOM 24 C LIG 1 0.256 -2.878 2.082 0.00 0.00 +0.158 C ATOM 25 C LIG 1 -0.090 -3.763 0.841 0.00 0.00 +0.061 C ATOM 26 C LIG 1 1.242 -4.384 0.360 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -0.830 -2.989 -0.296 0.00 0.00 +0.158 C ATOM 28 C LIG 1 -1.823 -3.836 -1.148 0.00 0.00 +0.071 C ATOM 29 C LIG 1 -1.149 -5.032 -1.839 0.00 0.00 +0.006 C ATOM 30 C LIG 1 -2.575 -2.959 -2.204 0.00 0.00 +0.174 C ATOM 31 C LIG 1 -3.502 -1.846 -1.627 0.00 0.00 +0.072 C ATOM 32 C LIG 1 -4.677 -2.440 -0.831 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -4.022 -0.906 -2.756 0.00 0.00 +0.144 C ATOM 34 C LIG 1 -2.922 -0.038 -3.307 0.00 0.00 +0.043 C ATOM 35 C LIG 1 -2.505 -0.055 -4.581 0.00 0.00 +0.174 C ATOM 36 O LIG 1 -1.538 0.676 -5.208 0.00 0.00 -0.440 OA ATOM 37 C LIG 1 -0.802 1.701 -4.551 0.00 0.00 +0.326 C ATOM 38 O LIG 1 -1.607 2.763 -3.988 0.00 0.00 -0.443 OA ATOM 39 C LIG 1 -1.164 2.936 -2.699 0.00 0.00 +0.145 A ATOM 40 C LIG 1 -1.720 3.856 -1.835 0.00 0.00 +0.051 A ATOM 41 C LIG 1 -2.785 4.788 -2.307 0.00 0.00 +0.038 C ATOM 42 C LIG 1 -1.288 3.859 -0.505 0.00 0.00 +0.198 A ATOM 43 C LIG 1 0.089 2.338 -5.622 0.00 0.00 +0.100 C ATOM 44 C LIG 1 0.090 1.215 -3.421 0.00 0.00 +0.251 C ATOM 45 O LIG 1 0.833 0.254 -3.456 0.00 0.00 -0.284 OA ATOM 46 C LIG 1 0.006 2.853 1.422 0.00 0.00 +0.215 A ATOM 47 C LIG 1 -0.293 2.963 -0.041 0.00 0.00 +0.081 A ATOM 48 C LIG 1 -0.163 2.076 -2.281 0.00 0.00 +0.077 A ENDROOT BRANCH 24 49 ATOM 49 O LIG 1 0.668 -1.583 1.640 0.00 0.00 -0.223 OA ATOM 50 H LIG 1 1.358 -1.729 0.976 0.00 0.00 +0.000 HD ENDBRANCH 24 49 BRANCH 27 51 ATOM 51 O LIG 1 0.131 -2.350 -1.138 0.00 0.00 -0.223 OA ATOM 52 H LIG 1 -0.373 -1.887 -1.823 0.00 0.00 +0.000 HD ENDBRANCH 27 51 BRANCH 33 53 ATOM 53 O LIG 1 -4.508 -1.670 -3.861 0.00 0.00 -0.349 OA ATOM 54 C LIG 1 -5.399 -0.908 -4.660 0.00 0.00 +0.174 C ENDBRANCH 33 53 BRANCH 42 55 ATOM 55 O LIG 1 -1.861 4.794 0.316 0.00 0.00 -0.287 OA ATOM 56 H LIG 1 -2.513 5.309 -0.179 0.00 0.00 +0.000 HD ENDBRANCH 42 55 BRANCH 46 57 ATOM 57 O LIG 1 -0.956 3.455 2.209 0.00 0.00 -0.285 OA ATOM 58 H LIG 1 -0.723 3.361 3.138 0.00 0.00 +0.000 HD ENDBRANCH 46 57 BRANCH 30 59 ATOM 59 O LIG 1 -3.395 -3.793 -3.033 0.00 0.00 -0.452 OA BRANCH 59 60 ATOM 60 C LIG 1 -3.064 -3.807 -4.354 0.00 0.00 +0.317 C ATOM 61 O LIG 1 -2.152 -3.186 -4.883 0.00 0.00 -0.250 OA ATOM 62 C LIG 1 -4.000 -4.715 -5.093 0.00 0.00 +0.121 C ENDBRANCH 59 60 ENDBRANCH 30 59 TORSDOF 7 ENDMDL MODEL 710 REMARK Name = DCSD000768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.249 -0.407 -0.235 0.00 0.00 +0.015 C ATOM 2 C LIG 1 -0.514 -1.140 0.858 0.00 0.00 -0.003 C ATOM 3 C LIG 1 0.905 -0.807 1.252 0.00 0.00 +0.012 C ATOM 4 C LIG 1 0.816 0.682 1.491 0.00 0.00 -0.008 C ATOM 5 C LIG 1 0.247 1.655 0.486 0.00 0.00 +0.012 C ATOM 6 C LIG 1 1.035 1.307 -0.755 0.00 0.00 -0.008 C ATOM 7 C LIG 1 1.154 -0.096 -1.300 0.00 0.00 +0.012 C ATOM 8 C LIG 1 1.613 -0.859 -0.081 0.00 0.00 -0.008 C ATOM 9 C LIG 1 -1.095 1.034 0.182 0.00 0.00 -0.003 C ATOM 10 C LIG 1 -0.294 -0.513 -1.396 0.00 0.00 -0.003 C ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -3.336 -1.984 0.266 0.00 0.00 +0.021 C ATOM 12 C LIG 1 -2.626 -0.845 -0.492 0.00 0.00 +0.092 C ATOM 13 N LIG 1 -3.390 -0.151 -1.525 0.00 0.00 -0.133 NA ENDBRANCH 1 12 TORSDOF 1 ENDMDL MODEL 711 REMARK Name = DCSD000769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.306 3.909 -3.668 0.00 0.00 +0.113 C ENDROOT BRANCH 1 2 ATOM 2 S LIG 1 -0.862 2.521 -3.793 0.00 0.00 -0.128 S BRANCH 2 3 ATOM 3 C LIG 1 -1.125 2.563 -5.580 0.00 0.00 +0.122 C BRANCH 3 7 ATOM 4 C LIG 1 -3.266 5.400 -6.690 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -4.117 4.440 -6.193 0.00 0.00 +0.139 A ATOM 6 O LIG 1 -3.417 3.359 -5.760 0.00 0.00 -0.460 OA ATOM 7 C LIG 1 -2.104 3.631 -5.984 0.00 0.00 +0.133 A ATOM 8 C LIG 1 -1.959 4.874 -6.555 0.00 0.00 +0.037 A BRANCH 5 9 ATOM 9 C LIG 1 -5.578 4.369 -6.048 0.00 0.00 +0.138 C BRANCH 9 10 ATOM 10 N LIG 1 -6.081 5.175 -4.953 0.00 0.00 -0.264 NA ATOM 11 C LIG 1 -7.496 5.507 -5.155 0.00 0.00 +0.090 C ATOM 12 C LIG 1 -5.907 4.484 -3.671 0.00 0.00 +0.090 C ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 13 ATOM 13 C LIG 1 0.430 4.431 -2.243 0.00 0.00 +0.263 C BRANCH 13 14 ATOM 14 N LIG 1 -0.815 4.940 -1.717 0.00 0.00 -0.027 N ATOM 15 H LIG 1 -1.608 4.894 -2.345 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 -1.023 5.481 -0.446 0.00 0.00 +0.424 C ATOM 17 C LIG 1 -2.230 5.933 -0.043 0.00 0.00 +0.448 C BRANCH 16 18 ATOM 18 N LIG 1 0.048 5.562 0.451 0.00 0.00 -0.023 N ATOM 19 H LIG 1 0.931 5.208 0.097 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 0.053 6.076 1.799 0.00 0.00 +0.306 C ENDBRANCH 16 18 BRANCH 17 21 ATOM 21 N LIG 1 -3.349 5.874 -0.914 0.00 0.00 +0.096 N ATOM 22 O LIG 1 -4.328 5.211 -0.540 0.00 0.00 +0.042 OA ATOM 23 O LIG 1 -3.269 6.490 -1.987 0.00 0.00 -0.576 OA ENDBRANCH 17 21 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 10 ENDMDL MODEL 712 REMARK Name = DCSD000770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.087 5.096 -3.704 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.762 5.319 -4.451 0.00 0.00 +0.023 C ATOM 3 C LIG 1 0.570 4.831 -3.624 0.00 0.00 +0.072 C ATOM 4 N LIG 1 0.723 3.417 -3.256 0.00 0.00 -0.272 NA ATOM 5 C LIG 1 1.944 3.204 -2.468 0.00 0.00 +0.072 C ATOM 6 C LIG 1 3.189 3.630 -3.251 0.00 0.00 +0.023 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 5.423 7.471 -3.137 0.00 0.00 +0.007 A ATOM 8 C LIG 1 5.216 6.556 -4.180 0.00 0.00 +0.054 A ATOM 9 C LIG 1 4.290 5.545 -4.502 0.00 0.00 +0.100 A ATOM 10 N LIG 1 4.568 4.953 -5.668 0.00 0.00 -0.081 NA ATOM 11 O LIG 1 5.712 5.587 -6.137 0.00 0.00 -0.354 OA ATOM 12 C LIG 1 6.097 6.543 -5.247 0.00 0.00 +0.179 A ATOM 13 C LIG 1 7.196 7.388 -5.367 0.00 0.00 +0.070 A ATOM 14 C LIG 1 7.390 8.295 -4.321 0.00 0.00 +0.143 A ATOM 15 F LIG 1 8.428 9.142 -4.370 0.00 0.00 -0.204 F ATOM 16 C LIG 1 6.521 8.338 -3.226 0.00 0.00 +0.030 A ENDBRANCH 1 9 BRANCH 4 17 ATOM 17 C LIG 1 -0.450 2.952 -2.516 0.00 0.00 +0.077 C BRANCH 17 18 ATOM 18 C LIG 1 -0.618 1.439 -2.585 0.00 0.00 +0.050 C BRANCH 18 19 ATOM 19 C LIG 1 -1.851 0.950 -1.835 0.00 0.00 +0.049 C ATOM 20 C LIG 1 -3.074 1.489 -2.511 0.00 0.00 +0.259 C ATOM 21 O LIG 1 -3.494 1.151 -3.607 0.00 0.00 -0.267 OA ATOM 22 N LIG 1 -3.862 2.646 -1.770 0.00 0.00 -0.284 N ATOM 23 C LIG 1 -4.958 3.280 -2.544 0.00 0.00 +0.110 C ATOM 24 C LIG 1 -5.407 4.579 -1.898 0.00 0.00 +0.025 C ATOM 25 C LIG 1 -5.546 4.402 -0.396 0.00 0.00 +0.010 C ATOM 26 C LIG 1 -4.196 4.011 0.184 0.00 0.00 +0.064 C ATOM 27 C LIG 1 -3.502 2.886 -0.553 0.00 0.00 +0.122 C ATOM 28 N LIG 1 -2.526 2.245 0.167 0.00 0.00 -0.237 NA ATOM 29 C LIG 1 -1.772 1.343 -0.378 0.00 0.00 +0.061 C ATOM 30 C LIG 1 -0.733 0.671 0.485 0.00 0.00 +0.052 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 4 ENDMDL MODEL 713 REMARK Name = DCSD000771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.646 1.946 2.177 0.00 0.00 -0.179 N ATOM 2 H LIG 1 2.161 2.246 1.352 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.664 0.980 1.996 0.00 0.00 +0.260 C ATOM 4 O LIG 1 -0.071 0.481 2.841 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 2.768 3.810 5.775 0.00 0.00 -0.001 A ATOM 6 C LIG 1 2.877 2.425 5.644 0.00 0.00 -0.003 A ATOM 7 C LIG 1 2.505 1.807 4.450 0.00 0.00 -0.007 A ATOM 8 C LIG 1 2.633 0.322 4.340 0.00 0.00 +0.032 C ATOM 9 C LIG 1 2.024 2.573 3.388 0.00 0.00 +0.065 A ATOM 10 C LIG 1 1.916 3.958 3.520 0.00 0.00 -0.007 A ATOM 11 C LIG 1 1.405 4.805 2.400 0.00 0.00 +0.032 C ATOM 12 C LIG 1 2.288 4.576 4.713 0.00 0.00 -0.003 A ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 C LIG 1 0.570 0.569 0.557 0.00 0.00 +0.137 C ATOM 14 N LIG 1 0.108 -0.830 0.500 0.00 0.00 -0.267 NA ATOM 15 C LIG 1 -0.136 -1.249 -0.892 0.00 0.00 +0.072 C ATOM 16 C LIG 1 -1.154 -0.350 -1.591 0.00 0.00 +0.017 C ATOM 17 C LIG 1 -0.709 1.105 -1.558 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -0.415 1.528 -0.125 0.00 0.00 +0.025 C BRANCH 14 19 ATOM 19 C LIG 1 1.073 -1.753 1.112 0.00 0.00 +0.072 C BRANCH 19 20 ATOM 20 C LIG 1 0.426 -3.060 1.553 0.00 0.00 +0.017 C ATOM 21 C LIG 1 1.414 -4.014 2.209 0.00 0.00 +0.002 C ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 714 REMARK Name = DCSD000772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.646 1.946 2.177 0.00 0.00 -0.179 N ATOM 2 H LIG 1 2.161 2.246 1.352 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.664 0.980 1.996 0.00 0.00 +0.260 C ATOM 4 O LIG 1 -0.071 0.481 2.841 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 2.768 3.810 5.775 0.00 0.00 -0.001 A ATOM 6 C LIG 1 2.877 2.425 5.644 0.00 0.00 -0.003 A ATOM 7 C LIG 1 2.505 1.807 4.450 0.00 0.00 -0.007 A ATOM 8 C LIG 1 2.633 0.322 4.340 0.00 0.00 +0.032 C ATOM 9 C LIG 1 2.024 2.573 3.388 0.00 0.00 +0.065 A ATOM 10 C LIG 1 1.916 3.958 3.520 0.00 0.00 -0.007 A ATOM 11 C LIG 1 1.405 4.805 2.400 0.00 0.00 +0.032 C ATOM 12 C LIG 1 2.288 4.576 4.713 0.00 0.00 -0.003 A ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 C LIG 1 0.570 0.569 0.557 0.00 0.00 +0.137 C ATOM 14 N LIG 1 0.108 -0.830 0.500 0.00 0.00 -0.267 NA ATOM 15 C LIG 1 -0.136 -1.249 -0.892 0.00 0.00 +0.072 C ATOM 16 C LIG 1 -1.154 -0.350 -1.591 0.00 0.00 +0.017 C ATOM 17 C LIG 1 -0.709 1.105 -1.558 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -0.415 1.528 -0.125 0.00 0.00 +0.025 C BRANCH 14 19 ATOM 19 C LIG 1 1.073 -1.753 1.112 0.00 0.00 +0.072 C BRANCH 19 20 ATOM 20 C LIG 1 0.426 -3.060 1.553 0.00 0.00 +0.017 C ATOM 21 C LIG 1 1.414 -4.014 2.209 0.00 0.00 +0.002 C ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 715 REMARK Name = DCSD000773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.726 -3.128 5.658 0.00 0.00 -0.001 A ATOM 2 C LIG 1 5.382 -3.329 4.314 0.00 0.00 -0.020 A ATOM 3 C LIG 1 4.298 -2.492 3.680 0.00 0.00 +0.047 C ATOM 4 C LIG 1 4.279 -2.572 2.133 0.00 0.00 +0.085 C ATOM 5 N LIG 1 4.357 -4.007 1.764 0.00 0.00 -0.266 NA ATOM 6 C LIG 1 4.096 -4.210 0.337 0.00 0.00 +0.077 C ATOM 7 C LIG 1 2.646 -3.839 0.033 0.00 0.00 +0.043 C ATOM 8 C LIG 1 2.303 -2.459 0.527 0.00 0.00 -0.020 A ATOM 9 C LIG 1 1.193 -1.792 -0.012 0.00 0.00 +0.036 A ATOM 10 C LIG 1 0.857 -0.513 0.426 0.00 0.00 +0.172 A ATOM 11 C LIG 1 1.628 0.108 1.403 0.00 0.00 +0.172 A ATOM 12 C LIG 1 2.726 -0.555 1.954 0.00 0.00 +0.037 A ATOM 13 C LIG 1 5.672 -4.561 2.129 0.00 0.00 +0.102 C ATOM 14 C LIG 1 3.065 -1.856 1.546 0.00 0.00 -0.008 A ATOM 15 C LIG 1 6.018 -4.343 3.581 0.00 0.00 +0.027 A ATOM 16 C LIG 1 7.015 -5.116 4.189 0.00 0.00 +0.169 A ATOM 17 C LIG 1 7.357 -4.902 5.524 0.00 0.00 +0.172 A ATOM 18 C LIG 1 6.711 -3.911 6.259 0.00 0.00 +0.040 A ENDROOT BRANCH 10 19 ATOM 19 O LIG 1 -0.220 0.120 -0.116 0.00 0.00 -0.468 OA ATOM 20 C LIG 1 -0.956 -0.589 -1.111 0.00 0.00 +0.253 C ENDBRANCH 10 19 BRANCH 11 21 ATOM 21 O LIG 1 1.324 1.366 1.828 0.00 0.00 -0.468 OA ATOM 22 C LIG 1 0.428 1.477 2.933 0.00 0.00 +0.253 C ENDBRANCH 11 21 BRANCH 16 23 ATOM 23 O LIG 1 7.667 -6.084 3.482 0.00 0.00 -0.469 OA ATOM 24 C LIG 1 8.851 -5.692 2.792 0.00 0.00 +0.253 C ENDBRANCH 16 23 BRANCH 17 25 ATOM 25 O LIG 1 8.323 -5.654 6.122 0.00 0.00 -0.468 OA ATOM 26 C LIG 1 8.612 -5.370 7.490 0.00 0.00 +0.253 C ENDBRANCH 17 25 TORSDOF 4 ENDMDL MODEL 716 REMARK Name = DCSD000774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.189 -3.706 7.266 0.00 0.00 +0.322 C ATOM 2 O LIG 1 1.363 -4.710 8.264 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 1.031 -4.245 9.573 0.00 0.00 +0.181 C ATOM 4 C LIG 1 -0.449 -3.853 9.639 0.00 0.00 +0.214 C ATOM 5 C LIG 1 -0.782 -2.815 8.566 0.00 0.00 +0.221 C ATOM 6 C LIG 1 -0.269 -3.254 7.195 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -0.759 -3.290 10.911 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 -0.211 -2.495 11.002 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 -2.201 -2.661 8.509 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 -2.561 -3.532 8.284 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 -0.383 -2.150 6.298 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.160 -1.438 6.669 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 1.546 -4.230 5.987 0.00 0.00 -0.444 OA BRANCH 13 24 ATOM 14 C LIG 1 3.819 -4.981 5.939 0.00 0.00 +0.182 A ATOM 15 O LIG 1 5.165 -4.839 5.641 0.00 0.00 -0.450 OA ATOM 16 C LIG 1 5.572 -3.706 4.984 0.00 0.00 +0.155 A ATOM 17 C LIG 1 4.695 -2.690 4.614 0.00 0.00 +0.116 A ATOM 18 C LIG 1 3.267 -2.830 4.940 0.00 0.00 +0.238 A ATOM 19 O LIG 1 2.450 -1.968 4.645 0.00 0.00 -0.283 OA ATOM 20 C LIG 1 5.167 -1.558 3.946 0.00 0.00 +0.205 A ATOM 21 C LIG 1 6.527 -1.450 3.651 0.00 0.00 +0.084 A ATOM 22 C LIG 1 7.408 -2.467 4.021 0.00 0.00 +0.202 A ATOM 23 C LIG 1 6.932 -3.596 4.689 0.00 0.00 +0.080 A ATOM 24 C LIG 1 2.872 -4.072 5.646 0.00 0.00 +0.214 A BRANCH 14 26 ATOM 25 C LIG 1 2.621 -7.152 6.090 0.00 0.00 +0.007 A ATOM 26 C LIG 1 3.517 -6.239 6.645 0.00 0.00 +0.041 A ATOM 27 C LIG 1 4.130 -6.519 7.867 0.00 0.00 +0.049 A ATOM 28 C LIG 1 3.846 -7.711 8.533 0.00 0.00 +0.234 A ATOM 29 C LIG 1 2.949 -8.624 7.978 0.00 0.00 +0.234 A ATOM 30 C LIG 1 2.337 -8.345 6.756 0.00 0.00 +0.045 A BRANCH 28 31 ATOM 31 O LIG 1 4.449 -7.972 9.726 0.00 0.00 -0.283 OA ATOM 32 H LIG 1 5.039 -7.242 9.971 0.00 0.00 +0.000 HD ENDBRANCH 28 31 BRANCH 29 33 ATOM 33 O LIG 1 2.663 -9.791 8.619 0.00 0.00 -0.283 OA ATOM 34 H LIG 1 2.026 -10.309 8.102 0.00 0.00 +0.000 HD ENDBRANCH 29 33 ENDBRANCH 14 26 BRANCH 22 35 ATOM 35 O LIG 1 8.733 -2.358 3.732 0.00 0.00 -0.286 OA ATOM 36 H LIG 1 8.908 -1.523 3.269 0.00 0.00 +0.000 HD ENDBRANCH 22 35 BRANCH 20 37 ATOM 37 O LIG 1 4.351 -0.537 3.562 0.00 0.00 -0.286 OA ATOM 38 H LIG 1 3.435 -0.725 3.821 0.00 0.00 +0.000 HD ENDBRANCH 20 37 ENDBRANCH 13 24 ENDBRANCH 1 13 BRANCH 3 39 ATOM 39 C LIG 1 1.371 -5.357 10.542 0.00 0.00 +0.177 C BRANCH 39 40 ATOM 40 O LIG 1 0.585 -6.497 10.231 0.00 0.00 -0.326 OA BRANCH 40 41 ATOM 41 C LIG 1 0.867 -7.580 11.117 0.00 0.00 +0.270 C ATOM 42 O LIG 1 0.604 -7.183 12.462 0.00 0.00 -0.328 OA ATOM 43 C LIG 1 -0.743 -6.746 12.651 0.00 0.00 +0.151 C ATOM 44 C LIG 1 -0.855 -6.243 14.087 0.00 0.00 +0.035 C ATOM 45 C LIG 1 -1.719 -7.892 12.363 0.00 0.00 +0.212 C ATOM 46 C LIG 1 -1.496 -8.451 10.957 0.00 0.00 +0.220 C ATOM 47 C LIG 1 -0.019 -8.758 10.712 0.00 0.00 +0.241 C BRANCH 45 48 ATOM 48 O LIG 1 -3.065 -7.432 12.448 0.00 0.00 -0.218 OA ATOM 49 H LIG 1 -3.166 -6.745 11.771 0.00 0.00 +0.000 HD ENDBRANCH 45 48 BRANCH 46 50 ATOM 50 O LIG 1 -2.253 -9.655 10.823 0.00 0.00 -0.217 OA ATOM 51 H LIG 1 -2.091 -9.982 9.925 0.00 0.00 +0.000 HD ENDBRANCH 46 50 BRANCH 47 52 ATOM 52 O LIG 1 0.334 -9.906 11.482 0.00 0.00 -0.215 OA ATOM 53 H LIG 1 1.273 -10.075 11.307 0.00 0.00 +0.000 HD ENDBRANCH 47 52 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 3 39 TORSDOF 16 ENDMDL MODEL 717 REMARK Name = DCSD000775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.586 0.233 2.799 0.00 0.00 +0.094 S ATOM 2 O LIG 1 -1.715 0.323 1.881 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 -0.758 -0.487 4.055 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.127 A ATOM 5 C LIG 1 0.860 -0.367 0.568 0.00 0.00 +0.022 A ATOM 6 C LIG 1 1.939 -0.939 -0.106 0.00 0.00 +0.019 A ATOM 7 C LIG 1 2.921 -1.628 0.606 0.00 0.00 +0.089 A ATOM 8 C LIG 1 2.825 -1.745 1.992 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.746 -1.173 2.667 0.00 0.00 +0.022 A BRANCH 7 10 ATOM 10 N LIG 1 4.011 -2.206 -0.077 0.00 0.00 -0.128 N ATOM 11 H LIG 1 4.093 -2.075 -1.065 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 4.733 -2.656 0.449 0.00 0.00 +0.000 HD ENDBRANCH 7 10 ENDBRANCH 1 4 BRANCH 1 13 ATOM 13 N LIG 1 -0.012 1.816 3.163 0.00 0.00 -0.077 N ATOM 14 H LIG 1 0.477 1.922 4.062 0.00 0.00 +0.000 HD BRANCH 13 17 ATOM 15 C LIG 1 2.351 3.682 1.008 0.00 0.00 +0.005 A ATOM 16 C LIG 1 1.875 2.915 2.067 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.525 2.605 2.088 0.00 0.00 +0.172 A ATOM 18 N LIG 1 -0.357 3.001 1.143 0.00 0.00 -0.226 NA ATOM 19 C LIG 1 0.141 3.744 0.130 0.00 0.00 +0.100 A ATOM 20 C LIG 1 1.474 4.108 0.017 0.00 0.00 +0.021 A ENDBRANCH 13 17 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 718 REMARK Name = DCSD000776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.002 A ATOM 2 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 10 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.001 A ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 4.324 -1.948 -1.208 0.00 0.00 +0.001 A ATOM 12 C LIG 1 4.347 -1.643 -2.568 0.00 0.00 +0.002 A ATOM 13 C LIG 1 5.202 -0.653 -3.046 0.00 0.00 +0.001 A ATOM 14 C LIG 1 6.036 0.034 -2.164 0.00 0.00 +0.000 A ATOM 15 C LIG 1 6.026 -0.261 -0.791 0.00 0.00 +0.000 A ATOM 16 C LIG 1 6.859 0.421 0.111 0.00 0.00 +0.000 A ATOM 17 C LIG 1 6.835 0.115 1.472 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.981 -0.874 1.950 0.00 0.00 +0.000 A ATOM 19 C LIG 1 5.146 -1.561 1.068 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.157 -1.267 -0.305 0.00 0.00 +0.000 A BRANCH 12 21 ATOM 21 P LIG 1 3.290 -2.486 -3.812 0.00 0.00 -0.009 P BRANCH 21 22 ATOM 22 C LIG 1 1.989 -1.225 -4.025 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.645 -1.594 -3.975 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -0.350 -0.630 -4.138 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -0.000 0.704 -4.350 0.00 0.00 +0.000 A ATOM 26 C LIG 1 1.344 1.073 -4.400 0.00 0.00 +0.000 A ATOM 27 C LIG 1 2.339 0.109 -4.237 0.00 0.00 +0.001 A ENDBRANCH 21 22 BRANCH 21 28 ATOM 28 C LIG 1 4.260 -2.441 -5.353 0.00 0.00 +0.002 A ATOM 29 C LIG 1 5.617 -2.763 -5.333 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.359 -2.729 -6.513 0.00 0.00 +0.000 A ATOM 31 C LIG 1 5.745 -2.372 -7.713 0.00 0.00 +0.000 A ATOM 32 C LIG 1 4.388 -2.049 -7.733 0.00 0.00 +0.000 A ATOM 33 C LIG 1 3.646 -2.083 -6.553 0.00 0.00 +0.001 A ENDBRANCH 21 28 ENDBRANCH 12 21 ENDBRANCH 2 11 BRANCH 1 34 ATOM 34 P LIG 1 5.558 -4.824 -1.185 0.00 0.00 -0.009 P BRANCH 34 38 ATOM 35 C LIG 1 5.061 -9.144 -2.716 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.154 -8.158 -3.104 0.00 0.00 +0.000 A ATOM 37 C LIG 1 4.304 -6.851 -2.641 0.00 0.00 +0.001 A ATOM 38 C LIG 1 5.362 -6.530 -1.790 0.00 0.00 +0.002 A ATOM 39 C LIG 1 6.269 -7.516 -1.402 0.00 0.00 +0.001 A ATOM 40 C LIG 1 6.118 -8.823 -1.865 0.00 0.00 +0.000 A ENDBRANCH 34 38 BRANCH 34 41 ATOM 41 C LIG 1 6.345 -4.981 0.453 0.00 0.00 +0.002 A ATOM 42 C LIG 1 7.586 -4.390 0.691 0.00 0.00 +0.001 A ATOM 43 C LIG 1 8.188 -4.510 1.943 0.00 0.00 +0.000 A ATOM 44 C LIG 1 7.549 -5.222 2.958 0.00 0.00 +0.000 A ATOM 45 C LIG 1 6.309 -5.814 2.721 0.00 0.00 +0.000 A ATOM 46 C LIG 1 5.707 -5.693 1.469 0.00 0.00 +0.001 A ENDBRANCH 34 41 ENDBRANCH 1 34 TORSDOF 7 ENDMDL MODEL 719 REMARK Name = DCSD000777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 2.402 -0.376 -2.260 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 2.037 0.198 -3.281 0.00 0.00 -0.225 OA ATOM 3 N ALA A 1 1.573 -0.950 -1.319 0.00 0.00 -0.159 N ATOM 4 H ALA A 1 2.001 -1.397 -0.514 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 CA ALA A 1 0.132 -0.950 -1.413 0.00 0.00 +0.201 C ATOM 6 CB ALA A 1 -0.427 0.326 -0.803 0.00 0.00 +0.036 C BRANCH 5 7 ATOM 7 C ALA A 1 -0.455 -2.242 -0.820 0.00 0.00 +0.384 C ATOM 8 OXT ALA A 1 0.335 -3.231 -0.835 0.00 0.00 -0.244 OA ATOM 9 O ALA A 1 -1.640 -2.176 -0.391 0.00 0.00 -0.244 OA ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 10 ATOM 10 O UNK A 0 3.706 -0.541 -1.887 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C UNK A 0 4.685 0.008 -2.777 0.00 0.00 +0.237 C BRANCH 11 15 ATOM 12 C UNK A 0 8.599 -0.754 -1.196 0.00 0.00 +0.000 A ATOM 13 C UNK A 0 8.003 -1.676 -2.055 0.00 0.00 -0.000 A ATOM 14 C UNK A 0 6.730 -1.428 -2.569 0.00 0.00 -0.001 A ATOM 15 C UNK A 0 6.054 -0.258 -2.224 0.00 0.00 +0.021 A ATOM 16 C UNK A 0 6.651 0.664 -1.364 0.00 0.00 -0.001 A ATOM 17 C UNK A 0 7.924 0.416 -0.850 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 720 REMARK Name = DCSD000778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.833 -1.509 2.545 0.00 0.00 +0.276 C ATOM 2 O LIG 1 -0.980 -1.484 3.765 0.00 0.00 -0.263 OA ATOM 3 N LIG 1 -1.130 -0.430 1.697 0.00 0.00 -0.271 N ENDROOT BRANCH 1 4 ATOM 4 S LIG 1 -0.187 -2.963 1.765 0.00 0.00 -0.057 S BRANCH 4 5 ATOM 5 C LIG 1 0.037 -4.047 3.192 0.00 0.00 +0.067 C ATOM 6 C LIG 1 0.597 -5.389 2.760 0.00 0.00 +0.013 C ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 3 7 ATOM 7 C LIG 1 -1.647 0.839 2.196 0.00 0.00 +0.094 C BRANCH 7 8 ATOM 8 C LIG 1 -3.170 0.866 2.247 0.00 0.00 +0.021 C ATOM 9 C LIG 1 -3.719 2.195 2.746 0.00 0.00 +0.002 C ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 3 10 ATOM 10 C LIG 1 -0.944 -0.495 0.247 0.00 0.00 +0.094 C BRANCH 10 11 ATOM 11 C LIG 1 0.447 -0.043 -0.181 0.00 0.00 +0.021 C ATOM 12 C LIG 1 0.642 -0.086 -1.690 0.00 0.00 +0.002 C ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 6 ENDMDL MODEL 721 REMARK Name = DCSD000779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.922 -5.055 -2.541 0.00 0.00 +0.127 A ATOM 2 C LIG 1 7.124 -3.950 -1.715 0.00 0.00 +0.022 A ATOM 3 C LIG 1 6.046 -3.378 -1.039 0.00 0.00 +0.022 A ATOM 4 C LIG 1 4.766 -3.912 -1.189 0.00 0.00 +0.103 A ATOM 5 C LIG 1 4.564 -5.017 -2.015 0.00 0.00 +0.022 A ATOM 6 C LIG 1 5.642 -5.589 -2.692 0.00 0.00 +0.022 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 8.270 -5.771 -3.388 0.00 0.00 +0.094 S ATOM 8 O LIG 1 7.770 -6.434 -4.586 0.00 0.00 -0.148 OA ATOM 9 O LIG 1 9.300 -4.748 -3.529 0.00 0.00 -0.148 OA BRANCH 7 10 ATOM 10 N LIG 1 8.840 -6.952 -2.271 0.00 0.00 -0.077 N ATOM 11 H LIG 1 9.556 -6.635 -1.605 0.00 0.00 +0.000 HD BRANCH 10 14 ATOM 12 C LIG 1 6.638 -8.765 0.089 0.00 0.00 +0.005 A ATOM 13 C LIG 1 7.560 -7.841 -0.388 0.00 0.00 +0.038 A ATOM 14 C LIG 1 7.890 -7.888 -1.732 0.00 0.00 +0.172 A ATOM 15 N LIG 1 7.371 -8.777 -2.608 0.00 0.00 -0.226 NA ATOM 16 C LIG 1 6.477 -9.660 -2.109 0.00 0.00 +0.100 A ATOM 17 C LIG 1 6.081 -9.696 -0.781 0.00 0.00 +0.021 A ENDBRANCH 10 14 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 4 18 ATOM 18 N LIG 1 3.680 -3.334 -0.510 0.00 0.00 -0.148 NA ATOM 19 N LIG 1 2.626 -3.955 -0.779 0.00 0.00 -0.148 NA BRANCH 19 20 ATOM 20 C LIG 1 1.546 -3.380 -0.103 0.00 0.00 +0.103 A ATOM 21 C LIG 1 0.265 -3.912 -0.254 0.00 0.00 +0.031 A ATOM 22 C LIG 1 -0.813 -3.337 0.421 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -0.609 -2.232 1.247 0.00 0.00 +0.202 A ATOM 24 C LIG 1 0.672 -1.701 1.398 0.00 0.00 +0.044 A ATOM 25 C LIG 1 1.749 -2.275 0.723 0.00 0.00 +0.024 A BRANCH 22 26 ATOM 26 C LIG 1 -2.159 -3.911 0.250 0.00 0.00 +0.391 C ATOM 27 O LIG 1 -3.145 -3.372 0.878 0.00 0.00 -0.240 OA ATOM 28 O LIG 1 -2.303 -4.931 -0.522 0.00 0.00 -0.240 OA ENDBRANCH 22 26 BRANCH 23 29 ATOM 29 O LIG 1 -1.649 -1.658 1.916 0.00 0.00 -0.286 OA ATOM 30 H LIG 1 -1.334 -0.907 2.442 0.00 0.00 +0.000 HD ENDBRANCH 23 29 ENDBRANCH 19 20 ENDBRANCH 4 18 TORSDOF 7 ENDMDL MODEL 722 REMARK Name = DCSD000780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.008 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.096 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.200 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.042 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.970 -2.278 2.735 0.00 0.00 +0.287 C ATOM 8 O LIG 1 4.960 -1.623 3.104 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 3.859 -3.634 3.025 0.00 0.00 -0.084 N ATOM 10 H LIG 1 4.587 -4.126 3.533 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.034 -4.140 2.723 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 4 12 ATOM 12 O LIG 1 1.739 -1.091 4.037 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 2.521 -1.534 4.403 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 723 REMARK Name = DCSD000781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.740 -1.089 4.037 0.00 0.00 -0.421 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.906 -1.054 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 3.061 -1.318 0.624 0.00 0.00 +0.010 A ATOM 4 C LIG 1 3.012 -1.331 2.018 0.00 0.00 +0.114 A ATOM 5 C LIG 1 1.808 -1.081 2.676 0.00 0.00 +0.155 A ATOM 6 C LIG 1 0.653 -0.816 1.940 0.00 0.00 +0.038 A ATOM 7 C LIG 1 0.702 -0.803 0.546 0.00 0.00 +0.003 A BRANCH 4 8 ATOM 8 C LIG 1 4.242 -1.612 2.780 0.00 0.00 +0.391 C ATOM 9 O LIG 1 4.518 -2.833 3.081 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 4.998 -0.627 3.118 0.00 0.00 -0.240 OA ENDBRANCH 4 8 ENDBRANCH 1 5 BRANCH 1 11 ATOM 11 C LIG 1 1.982 0.151 4.632 0.00 0.00 +0.349 C ATOM 12 O LIG 1 2.230 1.190 4.038 0.00 0.00 -0.244 OA BRANCH 11 13 ATOM 13 C LIG 1 1.890 0.063 6.112 0.00 0.00 +0.115 A ATOM 14 C LIG 1 1.470 1.156 6.870 0.00 0.00 +0.202 A ATOM 15 C LIG 1 1.391 1.052 8.258 0.00 0.00 +0.042 A ATOM 16 C LIG 1 1.731 -0.144 8.889 0.00 0.00 +0.003 A ATOM 17 C LIG 1 2.151 -1.238 8.131 0.00 0.00 +0.000 A ATOM 18 C LIG 1 2.230 -1.134 6.742 0.00 0.00 +0.010 A BRANCH 14 19 ATOM 19 O LIG 1 1.136 2.334 6.272 0.00 0.00 -0.286 OA ATOM 20 H LIG 1 0.870 2.985 6.940 0.00 0.00 +0.000 HD ENDBRANCH 14 19 ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 724 REMARK Name = DCSD000783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -2.139 0.377 0.024 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N UNK 1 -2.314 -0.493 1.169 0.00 0.00 -0.120 NA ATOM 3 H UNK 1 -3.241 -0.646 1.519 0.00 0.00 +0.000 HD ATOM 4 H UNK 1 -1.549 -1.075 1.454 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C UNK 1 -3.215 1.479 -0.052 0.00 0.00 +0.383 C ATOM 6 O UNK 1 -4.016 1.399 -1.025 0.00 0.00 -0.244 OA ATOM 7 O UNK 1 -3.191 2.325 0.888 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 -0.686 0.848 -0.094 0.00 0.00 +0.089 C BRANCH 8 9 ATOM 9 S UNK 1 -0.317 1.685 -1.671 0.00 0.00 -0.126 S BRANCH 9 10 ATOM 10 C UNK 1 -0.179 0.215 -2.712 0.00 0.00 +0.172 C BRANCH 10 11 ATOM 11 C UNK 1 0.136 0.772 -4.093 0.00 0.00 +0.376 C ATOM 12 O UNK 1 -0.708 0.493 -4.992 0.00 0.00 -0.245 OA ATOM 13 O UNK 1 1.186 1.471 -4.166 0.00 0.00 -0.245 OA ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 6 ENDMDL MODEL 725 REMARK Name = DCSD000784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.000 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.000 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ENDROOT BRANCH 8 11 ATOM 11 S LIG 1 3.586 -6.968 -0.159 0.00 0.00 +0.000 S ATOM 12 O LIG 1 4.562 -7.050 -1.256 0.00 0.00 +0.000 OA ATOM 13 O LIG 1 2.395 -7.807 -0.367 0.00 0.00 +0.000 OA ATOM 14 O LIG 1 4.166 -7.090 1.187 0.00 0.00 -1.000 OA ENDBRANCH 8 11 BRANCH 5 15 ATOM 15 O LIG 1 -0.089 0.260 -0.009 0.00 0.00 +0.000 OA ATOM 16 H LIG 1 0.612 0.842 -0.346 0.00 0.00 +0.000 HD ENDBRANCH 5 15 TORSDOF 2 ENDMDL MODEL 726 REMARK Name = DCSD000785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.435 1.428 -0.628 0.00 0.00 +0.195 C ATOM 2 N LIG 1 0.062 0.554 -1.508 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 -0.131 -0.599 -0.787 0.00 0.00 +0.125 C ATOM 4 N LIG 1 0.096 -0.508 0.474 0.00 0.00 -0.255 N ATOM 5 C LIG 1 -0.560 -1.865 -1.435 0.00 0.00 +0.072 C ATOM 6 C LIG 1 0.504 0.881 0.767 0.00 0.00 +0.378 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 1.879 1.042 1.249 0.00 0.00 +0.101 N ATOM 8 O LIG 1 2.794 0.523 0.579 0.00 0.00 +0.043 OA ATOM 9 O LIG 1 2.059 1.672 2.309 0.00 0.00 -0.575 OA ENDBRANCH 6 7 BRANCH 4 10 ATOM 10 C LIG 1 0.030 -1.534 1.525 0.00 0.00 +0.146 C BRANCH 10 11 ATOM 11 C LIG 1 -1.007 -1.145 2.570 0.00 0.00 +0.175 C ATOM 12 C LIG 1 -1.110 -2.147 3.712 0.00 0.00 +0.038 C BRANCH 11 13 ATOM 13 O LIG 1 -2.275 -1.015 1.932 0.00 0.00 -0.221 OA ATOM 14 H LIG 1 -2.895 -0.703 2.610 0.00 0.00 +0.000 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 4 ENDMDL MODEL 727 REMARK Name = DCSD000786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.208 -2.424 -1.043 0.00 0.00 +0.032 C ATOM 2 C LIG 1 -1.524 -1.806 -1.560 0.00 0.00 +0.005 C ATOM 3 C LIG 1 -0.792 -0.448 -1.569 0.00 0.00 +0.001 C ATOM 4 C LIG 1 0.522 -1.243 -1.714 0.00 0.00 +0.005 C ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 1.126 -2.176 1.102 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -0.048 -2.593 0.475 0.00 0.00 -0.021 A ATOM 7 C LIG 1 -1.075 -3.164 1.226 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -0.929 -3.317 2.604 0.00 0.00 +0.011 A ATOM 9 C LIG 1 0.245 -2.900 3.232 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 0.425 -3.088 4.933 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 1.272 -2.329 2.481 0.00 0.00 +0.011 A ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 C LIG 1 0.110 -3.760 -1.709 0.00 0.00 +0.061 C BRANCH 12 13 ATOM 13 N LIG 1 -0.841 -4.750 -1.249 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -2.133 -4.593 -1.926 0.00 0.00 +0.090 C ATOM 15 C LIG 1 -0.329 -6.109 -1.460 0.00 0.00 +0.090 C ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C LIG 1 1.541 -4.208 -1.375 0.00 0.00 +0.016 C BRANCH 16 17 ATOM 17 C LIG 1 2.650 -3.215 -1.783 0.00 0.00 +0.001 C ATOM 18 C LIG 1 4.043 -3.692 -1.373 0.00 0.00 +0.000 C ATOM 19 C LIG 1 2.607 -2.989 -3.297 0.00 0.00 +0.000 C ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 1 12 TORSDOF 5 ENDMDL MODEL 728 REMARK Name = DCSD000787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.159 -5.299 -1.056 0.00 0.00 -0.207 A ATOM 2 C LIG 1 -4.751 -6.623 -0.892 0.00 0.00 +0.141 A ATOM 3 C LIG 1 -3.810 -6.947 0.085 0.00 0.00 +0.071 A ATOM 4 C LIG 1 -3.276 -5.946 0.898 0.00 0.00 -0.220 A ATOM 5 C LIG 1 -3.684 -4.622 0.734 0.00 0.00 +0.122 A ATOM 6 C LIG 1 -4.625 -4.299 -0.243 0.00 0.00 -0.223 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.371 -8.322 0.273 0.00 0.00 +0.169 C ATOM 8 N LIG 1 -2.061 -8.451 0.741 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 -1.624 -9.642 0.924 0.00 0.00 +0.120 A ATOM 10 C LIG 1 -0.342 -10.157 1.391 0.00 0.00 +0.098 A ATOM 11 N LIG 1 -0.331 -11.461 1.427 0.00 0.00 -0.172 NA ATOM 12 N LIG 1 -1.701 -11.829 0.949 0.00 0.00 -0.243 N ATOM 13 C LIG 1 -1.972 -13.265 0.887 0.00 0.00 +0.154 C ATOM 14 C LIG 1 -2.428 -10.807 0.666 0.00 0.00 +0.154 A ATOM 15 C LIG 1 -3.803 -10.616 0.173 0.00 0.00 +0.299 C ATOM 16 O LIG 1 -4.493 -11.598 -0.051 0.00 0.00 -0.263 OA ATOM 17 N LIG 1 -4.197 -9.304 0.003 0.00 0.00 -0.187 NA BRANCH 10 18 ATOM 18 C LIG 1 0.770 -9.251 1.765 0.00 0.00 +0.229 C BRANCH 18 19 ATOM 19 C LIG 1 1.667 -8.947 0.565 0.00 0.00 +0.006 C ATOM 20 C LIG 1 2.847 -8.056 0.927 0.00 0.00 +0.000 C ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 3 7 BRANCH 5 21 ATOM 21 S LIG 1 -3.008 -3.356 1.762 0.00 0.00 +0.063 S ATOM 22 O LIG 1 -2.544 -3.975 2.984 0.00 0.00 -0.153 OA ATOM 23 O LIG 1 -3.954 -2.261 1.793 0.00 0.00 -0.153 OA BRANCH 21 24 ATOM 24 N LIG 1 -1.653 -2.898 0.821 0.00 0.00 -0.153 NA ATOM 25 C LIG 1 -1.963 -2.128 -0.417 0.00 0.00 +0.353 C ATOM 26 C LIG 1 -0.670 -1.557 -1.000 0.00 0.00 +0.091 C ATOM 27 N LIG 1 0.297 -2.628 -1.275 0.00 0.00 -0.269 NA ATOM 28 C LIG 1 1.518 -2.079 -1.864 0.00 0.00 +0.090 C ATOM 29 C LIG 1 0.606 -3.373 -0.046 0.00 0.00 +0.091 C ATOM 30 C LIG 1 -0.662 -3.979 0.555 0.00 0.00 +0.425 C ENDBRANCH 21 24 ENDBRANCH 5 21 BRANCH 2 31 ATOM 31 O LIG 1 -5.285 -7.586 -1.696 0.00 0.00 -0.475 OA BRANCH 31 32 ATOM 32 C LIG 1 -5.079 -7.444 -3.099 0.00 0.00 -0.283 C ATOM 33 C LIG 1 -5.023 -8.819 -3.731 0.00 0.00 +0.544 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 7 ENDMDL MODEL 729 REMARK Name = DCSD000788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.269 -1.040 -0.162 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -0.256 -1.733 -1.253 0.00 0.00 +0.023 A ATOM 3 C LIG 1 0.083 -3.070 -1.460 0.00 0.00 +0.039 A ATOM 4 C LIG 1 0.947 -3.713 -0.573 0.00 0.00 +0.172 A ATOM 5 O LIG 1 1.224 -5.030 -0.818 0.00 0.00 -0.468 OA ATOM 6 C LIG 1 1.839 -5.688 0.304 0.00 0.00 +0.231 C ATOM 7 C LIG 1 2.946 -4.797 0.891 0.00 0.00 +0.243 C ATOM 8 O LIG 1 2.368 -3.578 1.389 0.00 0.00 -0.469 OA ATOM 9 C LIG 1 1.493 -3.012 0.502 0.00 0.00 +0.172 A ATOM 10 C LIG 1 1.142 -1.679 0.718 0.00 0.00 +0.040 A ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -1.185 -1.045 -2.196 0.00 0.00 +0.226 C ATOM 12 O LIG 1 -2.438 -1.743 -2.097 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 -3.376 -1.334 -3.007 0.00 0.00 +0.148 A ATOM 14 C LIG 1 -3.066 -0.695 -4.209 0.00 0.00 +0.110 A ATOM 15 C LIG 1 -1.650 -0.466 -4.558 0.00 0.00 +0.213 C ATOM 16 O LIG 1 -1.316 0.170 -5.551 0.00 0.00 -0.288 OA ATOM 17 C LIG 1 -4.082 -0.303 -5.084 0.00 0.00 +0.205 A ATOM 18 C LIG 1 -5.413 -0.568 -4.758 0.00 0.00 +0.084 A ATOM 19 C LIG 1 -5.725 -1.226 -3.568 0.00 0.00 +0.202 A ATOM 20 C LIG 1 -4.708 -1.613 -2.695 0.00 0.00 +0.079 A ATOM 21 C LIG 1 -0.637 -1.093 -3.624 0.00 0.00 +0.257 C BRANCH 17 22 ATOM 22 O LIG 1 -3.834 0.326 -6.267 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 -2.880 0.456 -6.383 0.00 0.00 +0.000 HD ENDBRANCH 17 22 BRANCH 19 24 ATOM 24 O LIG 1 -7.024 -1.491 -3.259 0.00 0.00 -0.286 OA ATOM 25 H LIG 1 -7.079 -1.950 -2.406 0.00 0.00 +0.000 HD ENDBRANCH 19 24 BRANCH 21 26 ATOM 26 O LIG 1 0.567 -0.351 -3.707 0.00 0.00 -0.210 OA ATOM 27 H LIG 1 0.866 -0.396 -4.631 0.00 0.00 +0.000 HD ENDBRANCH 21 26 ENDBRANCH 2 11 BRANCH 6 28 ATOM 28 C LIG 1 2.333 -7.029 -0.191 0.00 0.00 +0.024 A ATOM 29 C LIG 1 3.341 -7.090 -1.153 0.00 0.00 +0.040 A ATOM 30 C LIG 1 3.795 -8.326 -1.611 0.00 0.00 +0.177 A ATOM 31 C LIG 1 3.240 -9.503 -1.108 0.00 0.00 +0.229 A ATOM 32 C LIG 1 2.231 -9.443 -0.147 0.00 0.00 +0.045 A ATOM 33 C LIG 1 1.778 -8.206 0.312 0.00 0.00 +0.003 A BRANCH 30 34 ATOM 34 O LIG 1 4.782 -8.372 -2.550 0.00 0.00 -0.468 OA ATOM 35 C LIG 1 5.295 -7.124 -3.012 0.00 0.00 +0.253 C ENDBRANCH 30 34 BRANCH 31 36 ATOM 36 O LIG 1 3.675 -10.717 -1.548 0.00 0.00 -0.283 OA ATOM 37 H LIG 1 3.189 -11.428 -1.101 0.00 0.00 +0.000 HD ENDBRANCH 31 36 ENDBRANCH 6 28 BRANCH 7 38 ATOM 38 C LIG 1 3.667 -5.443 2.071 0.00 0.00 +0.230 C BRANCH 38 39 ATOM 39 O LIG 1 4.669 -4.552 2.528 0.00 0.00 -0.216 OA ATOM 40 H LIG 1 5.114 -4.983 3.278 0.00 0.00 +0.000 HD ENDBRANCH 38 39 ENDBRANCH 7 38 TORSDOF 9 ENDMDL MODEL 730 REMARK Name = DCSD000790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.967 0.939 0.598 0.00 0.00 -0.020 OA ATOM 2 S LIG 1 0.000 0.000 0.000 0.00 0.00 +0.267 S ATOM 3 O LIG 1 -0.586 0.603 -1.211 0.00 0.00 -0.113 OA ATOM 4 O LIG 1 -1.070 -0.288 0.972 0.00 0.00 -0.113 OA ATOM 5 O LIG 1 0.689 -1.253 -0.358 0.00 0.00 -0.020 OA ENDROOT TORSDOF 0 ENDMDL MODEL 731 REMARK Name = DCSD000791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ALA A 1 -1.782 -0.569 1.211 0.00 0.00 +0.176 C ATOM 2 CB ALA A 1 -2.245 -2.015 1.300 0.00 0.00 +0.031 C ENDROOT BRANCH 1 3 ATOM 3 C ALA A 1 -1.604 0.121 2.574 0.00 0.00 +0.380 C ATOM 4 OXT ALA A 1 -0.430 0.535 2.801 0.00 0.00 -0.244 OA ATOM 5 O ALA A 1 -2.630 0.195 3.306 0.00 0.00 -0.244 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 N ALA A 1 -2.682 0.184 0.368 0.00 0.00 -0.207 NA ATOM 7 H ALA A 1 -3.051 -0.420 -0.372 0.00 0.00 +0.000 HD ATOM 8 C ACE A 0 -2.007 1.322 -0.250 0.00 0.00 +0.108 C ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 732 REMARK Name = DCSD000792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.954 1.902 -0.228 0.00 0.00 +0.121 A ATOM 2 N LIG 1 4.954 1.411 0.574 0.00 0.00 -0.228 NA ATOM 3 C LIG 1 3.847 1.636 -0.098 0.00 0.00 +0.139 A ATOM 4 N LIG 1 4.094 2.249 -1.294 0.00 0.00 -0.228 N ATOM 5 H LIG 1 3.404 2.523 -1.981 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 5.445 2.427 -1.392 0.00 0.00 +0.121 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 2.443 1.291 0.332 0.00 0.00 +0.066 C BRANCH 7 8 ATOM 8 C LIG 1 2.154 -0.201 0.158 0.00 0.00 +0.008 C ATOM 9 C LIG 1 0.748 -0.553 0.620 0.00 0.00 +0.001 C ENDBRANCH 7 8 ENDBRANCH 3 7 TORSDOF 2 ENDMDL MODEL 733 REMARK Name = DCSD000793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.055 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.143 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.074 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.143 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.055 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.095 A ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -0.242 0.137 -0.168 0.00 0.00 -0.128 N ATOM 8 H LIG 1 -0.985 0.585 0.328 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.177 0.186 -1.164 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 2 10 ATOM 10 O LIG 1 3.973 -2.191 -0.049 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 4.997 -2.781 0.750 0.00 0.00 +0.253 C ENDBRANCH 2 10 BRANCH 4 12 ATOM 12 O LIG 1 1.758 -1.100 4.036 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 2.850 -1.724 4.710 0.00 0.00 +0.253 C ENDBRANCH 4 12 TORSDOF 3 ENDMDL MODEL 734 REMARK Name = DCSD000794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.113 0.963 -0.678 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.719 2.013 0.121 0.00 0.00 +0.000 A ATOM 3 O LIG 1 1.218 3.277 0.086 0.00 0.00 +0.000 OA ATOM 4 C LIG 1 0.438 3.909 1.121 0.00 0.00 +0.000 C ATOM 5 O LIG 1 -0.506 3.017 1.747 0.00 0.00 +0.000 OA ATOM 6 C LIG 1 -0.263 1.863 1.066 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -0.906 0.655 1.267 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.537 -0.450 0.475 0.00 0.00 +0.000 A ATOM 9 N LIG 1 -1.182 -1.718 0.653 0.00 0.00 +0.000 N ATOM 10 C LIG 1 -0.838 -2.749 -0.038 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.246 -2.723 -1.060 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.885 -1.403 -1.346 0.00 0.00 +0.000 C ATOM 13 O LIG 1 1.714 -1.254 -2.238 0.00 0.00 +0.000 OA ATOM 14 C LIG 1 0.477 -0.276 -0.493 0.00 0.00 +0.000 A ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 1.317 -3.710 -0.635 0.00 0.00 +0.000 C ATOM 16 O LIG 1 1.467 -4.696 -1.411 0.00 0.00 -0.500 OA ATOM 17 O LIG 1 1.922 -3.423 0.435 0.00 0.00 -0.500 OA ENDBRANCH 11 15 BRANCH 9 18 ATOM 18 C LIG 1 -2.266 -1.831 1.666 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -1.651 -2.001 3.039 0.00 0.00 +0.000 C ENDBRANCH 9 18 TORSDOF 2 ENDMDL MODEL 735 REMARK Name = DCSD000795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.982 -2.284 2.748 0.00 0.00 +0.000 C ATOM 8 O LIG 1 3.899 -3.537 3.029 0.00 0.00 -0.500 OA ATOM 9 O LIG 1 4.989 -1.560 3.091 0.00 0.00 -0.500 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 O LIG 1 1.740 -1.089 4.037 0.00 0.00 +0.000 OA ATOM 11 H LIG 1 2.521 -1.532 4.403 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 736 REMARK Name = DCSD000796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.230 -11.261 3.940 0.00 0.00 +0.073 A ATOM 2 C LIG 1 0.340 -11.912 5.169 0.00 0.00 +0.145 A ATOM 3 C LIG 1 -0.760 -12.581 5.705 0.00 0.00 +0.074 A ATOM 4 C LIG 1 -1.971 -12.598 5.012 0.00 0.00 +0.142 A ATOM 5 C LIG 1 -2.081 -11.947 3.784 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -0.981 -11.279 3.248 0.00 0.00 +0.009 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.387 -10.546 3.351 0.00 0.00 +0.199 C ATOM 8 O LIG 1 1.297 -9.350 3.098 0.00 0.00 -0.286 OA BRANCH 7 10 ATOM 9 C LIG 1 3.692 -10.746 2.496 0.00 0.00 +0.003 C ATOM 10 C LIG 1 2.615 -11.337 3.062 0.00 0.00 +0.042 C BRANCH 9 12 ATOM 11 C LIG 1 4.960 -12.806 2.007 0.00 0.00 +0.003 A ATOM 12 C LIG 1 4.935 -11.419 2.154 0.00 0.00 +0.000 A ATOM 13 C LIG 1 6.102 -10.677 1.973 0.00 0.00 +0.003 A ATOM 14 C LIG 1 7.294 -11.323 1.644 0.00 0.00 +0.037 A ATOM 15 C LIG 1 7.319 -12.710 1.497 0.00 0.00 +0.139 A ATOM 16 C LIG 1 6.152 -13.451 1.678 0.00 0.00 +0.037 A BRANCH 15 17 ATOM 17 O LIG 1 8.490 -13.343 1.174 0.00 0.00 -0.471 OA BRANCH 17 18 ATOM 18 C LIG 1 8.653 -14.672 1.656 0.00 0.00 +0.231 C BRANCH 18 19 ATOM 19 C LIG 1 10.104 -14.936 1.910 0.00 0.00 +0.012 C ATOM 20 C LIG 1 10.879 -15.900 1.378 0.00 0.00 -0.044 C ATOM 21 C LIG 1 10.428 -16.933 0.385 0.00 0.00 +0.026 C ATOM 22 C LIG 1 12.330 -16.008 1.766 0.00 0.00 +0.026 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 9 12 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 2 23 ATOM 23 O LIG 1 1.514 -11.907 5.861 0.00 0.00 -0.464 OA BRANCH 23 24 ATOM 24 C LIG 1 2.111 -13.173 6.132 0.00 0.00 +0.319 C BRANCH 24 25 ATOM 25 C LIG 1 3.615 -12.961 6.198 0.00 0.00 +0.408 C ATOM 26 O LIG 1 4.289 -13.639 5.373 0.00 0.00 -0.241 OA ATOM 27 O LIG 1 4.003 -12.137 7.074 0.00 0.00 -0.241 OA ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 BRANCH 4 28 ATOM 28 O LIG 1 -3.045 -13.252 5.535 0.00 0.00 -0.471 OA BRANCH 28 29 ATOM 29 C LIG 1 -2.777 -14.383 6.361 0.00 0.00 +0.231 C BRANCH 29 30 ATOM 30 C LIG 1 -3.890 -15.374 6.226 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -4.682 -15.874 7.194 0.00 0.00 -0.044 C ATOM 32 C LIG 1 -4.606 -15.518 8.652 0.00 0.00 +0.026 C ATOM 33 C LIG 1 -5.755 -16.876 6.858 0.00 0.00 +0.026 C ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 12 ENDMDL MODEL 737 REMARK Name = DCSD000797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.517 0.161 -1.364 0.00 0.00 +0.171 A ATOM 2 N LIG 1 -0.378 -0.374 -0.584 0.00 0.00 -0.206 NA ATOM 3 C LIG 1 -1.061 0.393 0.350 0.00 0.00 +0.202 A ATOM 4 N LIG 1 -0.943 1.669 0.596 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -0.031 2.326 -0.166 0.00 0.00 +0.186 A ATOM 6 N LIG 1 0.272 3.579 -0.119 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 1.315 3.687 -1.178 0.00 0.00 +0.201 C ATOM 8 N LIG 1 1.561 2.365 -1.817 0.00 0.00 -0.218 NA ATOM 9 C LIG 1 0.738 1.610 -1.175 0.00 0.00 +0.152 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 1.247 -0.492 -2.315 0.00 0.00 -0.211 N ATOM 11 H LIG 1 1.894 0.051 -2.834 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 1.068 -1.901 -2.535 0.00 0.00 +0.178 C BRANCH 12 16 ATOM 13 C LIG 1 3.083 -3.307 -5.328 0.00 0.00 +0.043 A ATOM 14 C LIG 1 3.981 -2.817 -4.408 0.00 0.00 +0.179 A ATOM 15 O LIG 1 3.329 -2.280 -3.344 0.00 0.00 -0.453 OA ATOM 16 C LIG 1 2.000 -2.428 -3.587 0.00 0.00 +0.145 A ATOM 17 C LIG 1 1.797 -3.054 -4.795 0.00 0.00 +0.038 A ENDBRANCH 12 16 ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 738 REMARK Name = DCSD000798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.098 -3.030 -3.796 0.00 0.00 +0.180 C ATOM 2 O LIG 1 -2.581 -2.163 -2.766 0.00 0.00 -0.326 OA ATOM 3 C LIG 1 -3.931 -1.716 -2.963 0.00 0.00 +0.270 C ATOM 4 O LIG 1 -3.997 -0.853 -4.100 0.00 0.00 -0.326 OA ATOM 5 C LIG 1 -5.237 -0.166 -4.302 0.00 0.00 +0.177 C ATOM 6 C LIG 1 -5.567 0.686 -3.069 0.00 0.00 +0.180 C ATOM 7 O LIG 1 -4.496 1.621 -2.874 0.00 0.00 -0.326 OA ATOM 8 C LIG 1 -4.589 2.827 -3.638 0.00 0.00 +0.270 C ATOM 9 O LIG 1 -5.298 3.838 -2.910 0.00 0.00 -0.326 OA ATOM 10 C LIG 1 -4.489 4.751 -2.147 0.00 0.00 +0.177 C ATOM 11 C LIG 1 -3.250 4.060 -1.556 0.00 0.00 +0.180 C ATOM 12 O LIG 1 -2.445 4.971 -0.805 0.00 0.00 -0.326 OA ATOM 13 C LIG 1 -2.461 4.761 0.614 0.00 0.00 +0.270 C ATOM 14 O LIG 1 -2.082 3.414 0.948 0.00 0.00 -0.326 OA ATOM 15 C LIG 1 -1.538 3.281 2.261 0.00 0.00 +0.177 C ATOM 16 C LIG 1 -0.138 3.932 2.285 0.00 0.00 +0.180 C ATOM 17 O LIG 1 0.798 2.958 1.803 0.00 0.00 -0.326 OA ATOM 18 C LIG 1 2.182 3.259 1.978 0.00 0.00 +0.270 C ATOM 19 O LIG 1 2.551 3.649 3.310 0.00 0.00 -0.326 OA ATOM 20 C LIG 1 2.725 2.557 4.208 0.00 0.00 +0.177 C ATOM 21 C LIG 1 3.931 1.684 3.796 0.00 0.00 +0.180 C ATOM 22 O LIG 1 3.525 0.333 4.043 0.00 0.00 -0.326 OA ATOM 23 C LIG 1 4.434 -0.436 4.839 0.00 0.00 +0.270 C ATOM 24 O LIG 1 5.526 -0.963 4.079 0.00 0.00 -0.326 OA ATOM 25 C LIG 1 5.255 -2.130 3.285 0.00 0.00 +0.177 C ATOM 26 C LIG 1 3.756 -2.458 3.145 0.00 0.00 +0.180 C ATOM 27 O LIG 1 3.493 -3.654 2.412 0.00 0.00 -0.326 OA ATOM 28 C LIG 1 3.645 -3.527 0.989 0.00 0.00 +0.270 C ATOM 29 O LIG 1 2.682 -2.616 0.457 0.00 0.00 -0.326 OA ATOM 30 C LIG 1 2.693 -2.461 -0.966 0.00 0.00 +0.177 C ATOM 31 C LIG 1 2.512 -3.815 -1.681 0.00 0.00 +0.180 C ATOM 32 O LIG 1 1.165 -4.253 -1.438 0.00 0.00 -0.326 OA ATOM 33 C LIG 1 0.304 -4.135 -2.581 0.00 0.00 +0.270 C ATOM 34 O LIG 1 0.198 -2.777 -3.016 0.00 0.00 -0.326 OA ATOM 35 C LIG 1 -1.077 -4.647 -2.156 0.00 0.00 +0.240 C ATOM 36 C LIG 1 3.441 -4.901 -1.131 0.00 0.00 +0.217 C ATOM 37 C LIG 1 3.412 -4.920 0.399 0.00 0.00 +0.240 C ATOM 38 C LIG 1 3.057 -2.549 4.511 0.00 0.00 +0.217 C ATOM 39 C LIG 1 3.668 -1.571 5.520 0.00 0.00 +0.240 C ATOM 40 C LIG 1 4.275 1.903 2.311 0.00 0.00 +0.217 C ATOM 41 C LIG 1 3.016 2.063 1.465 0.00 0.00 +0.240 C ATOM 42 C LIG 1 -0.104 5.184 1.388 0.00 0.00 +0.217 C ATOM 43 C LIG 1 -1.494 5.801 1.213 0.00 0.00 +0.240 C ATOM 44 C LIG 1 -2.355 3.520 -2.691 0.00 0.00 +0.217 C ATOM 45 C LIG 1 -3.166 3.279 -3.971 0.00 0.00 +0.240 C ATOM 46 C LIG 1 -5.616 -0.198 -1.820 0.00 0.00 +0.217 C ATOM 47 C LIG 1 -4.321 -0.992 -1.669 0.00 0.00 +0.240 C ATOM 48 C LIG 1 -0.659 -2.611 -4.148 0.00 0.00 +0.177 C ATOM 49 C LIG 1 -2.114 -4.468 -3.271 0.00 0.00 +0.217 C ENDROOT BRANCH 35 50 ATOM 50 O LIG 1 -1.006 -6.025 -1.803 0.00 0.00 -0.215 OA ATOM 51 H LIG 1 -1.891 -6.279 -1.500 0.00 0.00 +0.000 HD ENDBRANCH 35 50 BRANCH 36 52 ATOM 52 O LIG 1 4.765 -4.651 -1.597 0.00 0.00 -0.217 OA ATOM 53 H LIG 1 4.727 -4.680 -2.566 0.00 0.00 +0.000 HD ENDBRANCH 36 52 BRANCH 37 54 ATOM 54 O LIG 1 4.402 -5.829 0.871 0.00 0.00 -0.215 OA ATOM 55 H LIG 1 4.176 -6.699 0.506 0.00 0.00 +0.000 HD ENDBRANCH 37 54 BRANCH 38 56 ATOM 56 O LIG 1 3.178 -3.872 5.039 0.00 0.00 -0.217 OA ATOM 57 H LIG 1 2.722 -3.866 5.893 0.00 0.00 +0.000 HD ENDBRANCH 38 56 BRANCH 39 58 ATOM 58 O LIG 1 2.626 -1.047 6.339 0.00 0.00 -0.215 OA ATOM 59 H LIG 1 3.046 -0.434 6.962 0.00 0.00 +0.000 HD ENDBRANCH 39 58 BRANCH 40 60 ATOM 60 O LIG 1 5.091 0.852 1.819 0.00 0.00 -0.217 OA ATOM 61 H LIG 1 5.272 1.048 0.885 0.00 0.00 +0.000 HD ENDBRANCH 40 60 BRANCH 41 62 ATOM 62 O LIG 1 2.263 0.850 1.549 0.00 0.00 -0.215 OA ATOM 63 H LIG 1 2.837 0.150 1.205 0.00 0.00 +0.000 HD ENDBRANCH 41 62 BRANCH 42 64 ATOM 64 O LIG 1 0.783 6.143 1.962 0.00 0.00 -0.217 OA ATOM 65 H LIG 1 0.777 6.912 1.371 0.00 0.00 +0.000 HD ENDBRANCH 42 64 BRANCH 43 66 ATOM 66 O LIG 1 -1.973 6.229 2.490 0.00 0.00 -0.215 OA ATOM 67 H LIG 1 -2.850 6.612 2.337 0.00 0.00 +0.000 HD ENDBRANCH 43 66 BRANCH 44 68 ATOM 68 O LIG 1 -1.762 2.306 -2.222 0.00 0.00 -0.217 OA ATOM 69 H LIG 1 -1.249 2.542 -1.435 0.00 0.00 +0.000 HD ENDBRANCH 44 68 BRANCH 45 70 ATOM 70 O LIG 1 -2.503 2.339 -4.806 0.00 0.00 -0.215 OA ATOM 71 H LIG 1 -3.058 2.226 -5.595 0.00 0.00 +0.000 HD ENDBRANCH 45 70 BRANCH 46 72 ATOM 72 O LIG 1 -5.811 0.632 -0.675 0.00 0.00 -0.217 OA ATOM 73 H LIG 1 -6.652 1.094 -0.811 0.00 0.00 +0.000 HD ENDBRANCH 46 72 BRANCH 47 74 ATOM 74 O LIG 1 -4.500 -1.956 -0.630 0.00 0.00 -0.215 OA ATOM 75 H LIG 1 -5.234 -2.524 -0.908 0.00 0.00 +0.000 HD ENDBRANCH 47 74 BRANCH 49 76 ATOM 76 O LIG 1 -1.817 -5.342 -4.360 0.00 0.00 -0.217 OA ATOM 77 H LIG 1 -2.508 -5.197 -5.024 0.00 0.00 +0.000 HD ENDBRANCH 49 76 BRANCH 48 78 ATOM 78 C LIG 1 -0.571 -1.147 -4.568 0.00 0.00 +0.174 C BRANCH 78 79 ATOM 79 O LIG 1 0.632 -0.956 -5.290 0.00 0.00 -0.348 OA BRANCH 79 80 ATOM 80 C LIG 1 0.783 0.394 -5.716 0.00 0.00 +0.175 C BRANCH 80 81 ATOM 81 C LIG 1 2.082 0.522 -6.501 0.00 0.00 +0.181 C ATOM 82 C LIG 1 2.072 -0.358 -7.742 0.00 0.00 +0.038 C BRANCH 81 83 ATOM 83 O LIG 1 2.231 1.883 -6.902 0.00 0.00 -0.221 OA ATOM 84 H LIG 1 3.073 1.939 -7.378 0.00 0.00 +0.000 HD ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 48 78 BRANCH 10 85 ATOM 85 C LIG 1 -5.395 5.360 -1.083 0.00 0.00 +0.174 C BRANCH 85 86 ATOM 86 O LIG 1 -5.844 4.326 -0.226 0.00 0.00 -0.348 OA BRANCH 86 87 ATOM 87 C LIG 1 -6.699 4.824 0.797 0.00 0.00 +0.175 C BRANCH 87 88 ATOM 88 C LIG 1 -7.126 3.667 1.692 0.00 0.00 +0.181 C ATOM 89 C LIG 1 -5.929 3.014 2.365 0.00 0.00 +0.038 C BRANCH 88 90 ATOM 90 O LIG 1 -7.999 4.178 2.698 0.00 0.00 -0.221 OA ATOM 91 H LIG 1 -7.486 4.824 3.206 0.00 0.00 +0.000 HD ENDBRANCH 88 90 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 10 85 BRANCH 5 92 ATOM 92 C LIG 1 -5.243 0.609 -5.616 0.00 0.00 +0.174 C BRANCH 92 93 ATOM 93 O LIG 1 -5.380 -0.313 -6.682 0.00 0.00 -0.348 OA BRANCH 93 94 ATOM 94 C LIG 1 -5.394 0.340 -7.946 0.00 0.00 +0.175 C BRANCH 94 95 ATOM 95 C LIG 1 -5.565 -0.705 -9.041 0.00 0.00 +0.181 C ATOM 96 C LIG 1 -5.558 -0.069 -10.423 0.00 0.00 +0.038 C BRANCH 95 97 ATOM 97 O LIG 1 -4.482 -1.629 -8.953 0.00 0.00 -0.221 OA ATOM 98 H LIG 1 -4.629 -2.291 -9.645 0.00 0.00 +0.000 HD ENDBRANCH 95 97 ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 5 92 BRANCH 15 99 ATOM 99 C LIG 1 -1.536 1.799 2.621 0.00 0.00 +0.174 C BRANCH 99 100 ATOM 100 O LIG 1 -2.869 1.323 2.574 0.00 0.00 -0.348 OA BRANCH 100 101 ATOM 101 C LIG 1 -2.946 -0.060 2.901 0.00 0.00 +0.175 C BRANCH 101 102 ATOM 102 C LIG 1 -4.399 -0.510 2.811 0.00 0.00 +0.181 C ATOM 103 C LIG 1 -4.551 -1.978 3.180 0.00 0.00 +0.038 C BRANCH 102 104 ATOM 104 O LIG 1 -5.168 0.276 3.719 0.00 0.00 -0.221 OA ATOM 105 H LIG 1 -6.088 -0.016 3.624 0.00 0.00 +0.000 HD ENDBRANCH 102 104 ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 15 99 BRANCH 20 106 ATOM 106 C LIG 1 1.437 1.744 4.220 0.00 0.00 +0.174 C BRANCH 106 107 ATOM 107 O LIG 1 1.387 0.994 5.421 0.00 0.00 -0.348 OA BRANCH 107 108 ATOM 108 C LIG 1 0.060 0.579 5.728 0.00 0.00 +0.175 C BRANCH 108 109 ATOM 109 C LIG 1 -0.025 0.256 7.214 0.00 0.00 +0.181 C ATOM 110 C LIG 1 0.289 1.475 8.068 0.00 0.00 +0.038 C BRANCH 109 111 ATOM 111 O LIG 1 -1.353 -0.180 7.502 0.00 0.00 -0.221 OA ATOM 112 H LIG 1 -1.372 -0.398 8.446 0.00 0.00 +0.000 HD ENDBRANCH 109 111 ENDBRANCH 108 109 ENDBRANCH 107 108 ENDBRANCH 106 107 ENDBRANCH 20 106 BRANCH 30 113 ATOM 113 C LIG 1 1.716 -1.375 -1.407 0.00 0.00 +0.174 C BRANCH 113 114 ATOM 114 O LIG 1 2.249 -0.115 -1.044 0.00 0.00 -0.348 OA BRANCH 114 115 ATOM 115 C LIG 1 1.663 0.942 -1.793 0.00 0.00 +0.175 C BRANCH 115 116 ATOM 116 C LIG 1 2.309 0.989 -3.172 0.00 0.00 +0.181 C ATOM 117 C LIG 1 2.133 2.353 -3.823 0.00 0.00 +0.038 C BRANCH 116 118 ATOM 118 O LIG 1 3.703 0.726 -3.023 0.00 0.00 -0.221 OA ATOM 119 H LIG 1 4.082 0.741 -3.914 0.00 0.00 +0.000 HD ENDBRANCH 116 118 ENDBRANCH 115 116 ENDBRANCH 114 115 ENDBRANCH 113 114 ENDBRANCH 30 113 BRANCH 25 120 ATOM 120 C LIG 1 5.986 -1.982 1.952 0.00 0.00 +0.174 C BRANCH 120 121 ATOM 121 O LIG 1 7.172 -1.242 2.170 0.00 0.00 -0.348 OA BRANCH 121 122 ATOM 122 C LIG 1 7.911 -1.061 0.966 0.00 0.00 +0.175 C BRANCH 122 123 ATOM 123 C LIG 1 9.180 -0.278 1.277 0.00 0.00 +0.181 C ATOM 124 C LIG 1 10.000 -0.026 0.021 0.00 0.00 +0.038 C BRANCH 123 125 ATOM 125 O LIG 1 8.805 0.977 1.843 0.00 0.00 -0.221 OA ATOM 126 H LIG 1 9.630 1.442 2.050 0.00 0.00 +0.000 HD ENDBRANCH 123 125 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 25 120 TORSDOF 49 ENDMDL MODEL 739 REMARK Name = DCSD000799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.899 0.936 1.186 0.00 0.00 +0.054 C ATOM 2 C LIG 1 1.625 0.526 -0.274 0.00 0.00 +0.017 C ATOM 3 C LIG 1 0.542 1.488 -0.933 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -1.050 1.262 -0.526 0.00 0.00 +0.030 C ATOM 5 C LIG 1 -1.836 1.607 -1.872 0.00 0.00 +0.136 C ATOM 6 O LIG 1 -2.215 3.022 -1.919 0.00 0.00 -0.456 OA ATOM 7 C LIG 1 -3.580 3.115 -2.112 0.00 0.00 +0.317 C ATOM 8 O LIG 1 -4.244 4.133 -2.203 0.00 0.00 -0.250 OA ATOM 9 C LIG 1 -4.111 1.791 -2.191 0.00 0.00 +0.113 C ATOM 10 C LIG 1 -0.801 1.368 -2.884 0.00 0.00 +0.040 C ATOM 11 C LIG 1 -3.101 0.907 -2.053 0.00 0.00 +0.052 C ATOM 12 C LIG 1 -1.132 -0.168 -0.199 0.00 0.00 +0.003 C ATOM 13 C LIG 1 -0.186 -1.137 -0.161 0.00 0.00 -0.004 C ATOM 14 C LIG 1 -1.444 2.156 0.681 0.00 0.00 +0.003 C ATOM 15 C LIG 1 0.462 1.311 -2.396 0.00 0.00 -0.001 C ATOM 16 C LIG 1 1.260 -1.081 -0.415 0.00 0.00 +0.013 C ATOM 17 C LIG 1 2.078 -2.078 0.489 0.00 0.00 +0.012 C ATOM 18 C LIG 1 2.128 -1.558 1.996 0.00 0.00 -0.041 C ATOM 19 C LIG 1 1.627 -2.322 2.937 0.00 0.00 +0.029 C ATOM 20 C LIG 1 0.990 -3.629 2.990 0.00 0.00 +0.172 C ATOM 21 O LIG 1 0.579 -4.184 3.994 0.00 0.00 -0.291 OA ATOM 22 C LIG 1 0.929 -4.150 1.641 0.00 0.00 +0.069 C ATOM 23 C LIG 1 1.424 -3.427 0.580 0.00 0.00 +0.011 C ATOM 24 C LIG 1 3.546 -2.203 -0.023 0.00 0.00 +0.004 C ATOM 25 C LIG 1 2.034 -0.157 2.069 0.00 0.00 +0.033 C ENDROOT BRANCH 1 26 ATOM 26 S LIG 1 2.579 2.473 1.597 0.00 0.00 -0.078 S BRANCH 26 28 ATOM 27 C LIG 1 2.116 4.182 3.735 0.00 0.00 +0.085 C ATOM 28 C LIG 1 1.760 2.861 3.067 0.00 0.00 +0.199 C ATOM 29 O LIG 1 0.915 2.229 3.678 0.00 0.00 -0.284 OA ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 2 ENDMDL MODEL 740 REMARK Name = DCSD000801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.643 -1.736 -1.839 0.00 0.00 +0.080 C ATOM 2 C LIG 1 -4.013 -1.092 -2.069 0.00 0.00 +0.196 C ATOM 3 C LIG 1 -5.065 -2.162 -2.375 0.00 0.00 +0.362 C ATOM 4 C LIG 1 -4.659 -3.074 -3.544 0.00 0.00 +0.462 C ATOM 5 C LIG 1 -3.260 -3.675 -3.327 0.00 0.00 +0.371 C ATOM 6 C LIG 1 -2.198 -2.613 -3.017 0.00 0.00 +0.131 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -1.910 -1.801 -4.209 0.00 0.00 -0.085 N ATOM 8 H LIG 1 -2.432 -0.945 -4.361 0.00 0.00 +0.535 HD BRANCH 7 9 ATOM 9 C LIG 1 -0.942 -2.169 -5.137 0.00 0.00 +0.535 C ATOM 10 N LIG 1 -0.224 -3.342 -4.930 0.00 0.00 +0.135 N ATOM 11 H LIG 1 -0.396 -3.929 -4.117 0.00 0.00 -0.210 HD ATOM 12 H LIG 1 0.491 -3.645 -5.587 0.00 0.00 +0.183 HD BRANCH 9 13 ATOM 13 N LIG 1 -0.673 -1.399 -6.264 0.00 0.00 +0.135 N ATOM 14 H LIG 1 0.034 -1.669 -6.943 0.00 0.00 +0.236 HD ATOM 15 H LIG 1 -1.183 -0.537 -6.442 0.00 0.00 -0.085 HD ENDBRANCH 9 13 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 5 16 ATOM 16 O LIG 1 -2.880 -4.409 -4.489 0.00 0.00 -0.215 OA ATOM 17 H LIG 1 -1.998 -4.769 -4.311 0.00 0.00 +0.108 HD ENDBRANCH 5 16 BRANCH 4 18 ATOM 18 N LIG 1 -5.639 -4.163 -3.689 0.00 0.00 -0.085 N ATOM 19 H LIG 1 -6.117 -4.508 -2.865 0.00 0.00 +0.227 HD BRANCH 18 20 ATOM 20 C LIG 1 -5.931 -4.732 -4.924 0.00 0.00 +0.535 C ATOM 21 N LIG 1 -5.276 -4.255 -6.054 0.00 0.00 +0.135 N ATOM 22 H LIG 1 -4.594 -3.503 -5.990 0.00 0.00 -0.327 HD ATOM 23 H LIG 1 -5.462 -4.645 -6.975 0.00 0.00 +0.244 HD BRANCH 20 24 ATOM 24 N LIG 1 -6.857 -5.761 -5.060 0.00 0.00 +0.135 N ATOM 25 H LIG 1 -7.069 -6.177 -5.963 0.00 0.00 +0.216 HD ATOM 26 H LIG 1 -7.350 -6.131 -4.251 0.00 0.00 +0.205 HD ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 4 18 BRANCH 3 27 ATOM 27 O LIG 1 -6.308 -1.536 -2.688 0.00 0.00 -0.216 OA ATOM 28 H LIG 1 -6.161 -1.024 -3.498 0.00 0.00 -0.219 HD ENDBRANCH 3 27 BRANCH 2 29 ATOM 29 O LIG 1 -4.418 -0.366 -0.906 0.00 0.00 -0.217 OA ATOM 30 H LIG 1 -4.479 -1.013 -0.189 0.00 0.00 +0.135 HD ENDBRANCH 2 29 BRANCH 1 31 ATOM 31 O LIG 1 -1.656 -0.740 -1.591 0.00 0.00 -0.325 OA BRANCH 31 35 ATOM 32 C LIG 1 0.544 0.689 0.027 0.00 0.00 +0.238 C ATOM 33 C LIG 1 -0.196 0.061 1.207 0.00 0.00 +0.135 C ATOM 34 O LIG 1 -1.021 -0.988 0.659 0.00 0.00 -0.328 OA ATOM 35 C LIG 1 -0.645 -1.216 -0.710 0.00 0.00 +0.153 C ATOM 36 C LIG 1 -1.075 1.007 2.009 0.00 0.00 +0.262 C ATOM 37 C LIG 1 0.676 -0.486 -0.929 0.00 0.00 +0.098 C BRANCH 32 38 ATOM 38 O LIG 1 -0.228 1.720 -0.569 0.00 0.00 -0.212 OA ATOM 39 H LIG 1 0.268 2.031 -1.344 0.00 0.00 +0.267 HD ENDBRANCH 32 38 BRANCH 32 40 ATOM 40 C LIG 1 1.862 1.291 0.413 0.00 0.00 +0.222 C ATOM 41 O LIG 1 2.163 2.460 0.191 0.00 0.00 -0.285 OA ENDBRANCH 32 40 BRANCH 37 42 ATOM 42 O LIG 1 1.741 -1.338 -0.517 0.00 0.00 -0.324 OA BRANCH 42 43 ATOM 43 C LIG 1 2.256 -2.089 -1.607 0.00 0.00 +0.141 C ATOM 44 O LIG 1 3.292 -1.342 -2.248 0.00 0.00 -0.327 OA ATOM 45 C LIG 1 4.371 -1.005 -1.368 0.00 0.00 +0.319 C ATOM 46 C LIG 1 5.046 -2.284 -0.862 0.00 0.00 +0.129 C ATOM 47 C LIG 1 4.016 -3.174 -0.162 0.00 0.00 +0.185 C ATOM 48 C LIG 1 2.801 -3.420 -1.066 0.00 0.00 +0.049 C BRANCH 48 49 ATOM 49 N LIG 1 1.757 -4.119 -0.312 0.00 0.00 -0.210 NA ATOM 50 H LIG 1 2.196 -4.819 0.281 0.00 0.00 +0.267 HD ATOM 51 C LIG 1 0.818 -4.763 -1.215 0.00 0.00 +0.208 C ENDBRANCH 48 49 BRANCH 47 52 ATOM 52 O LIG 1 4.614 -4.418 0.192 0.00 0.00 -0.219 OA ATOM 53 H LIG 1 4.884 -4.840 -0.638 0.00 0.00 -0.218 HD ENDBRANCH 47 52 BRANCH 46 54 ATOM 54 O LIG 1 6.077 -1.958 0.072 0.00 0.00 -0.218 OA ATOM 55 H LIG 1 5.645 -1.491 0.803 0.00 0.00 +0.213 HD ENDBRANCH 46 54 BRANCH 45 56 ATOM 56 C LIG 1 5.321 -0.098 -2.141 0.00 0.00 +0.246 C BRANCH 56 57 ATOM 57 O LIG 1 4.603 1.044 -2.573 0.00 0.00 -0.218 OA ATOM 58 H LIG 1 5.229 1.606 -3.062 0.00 0.00 -0.217 HD ENDBRANCH 56 57 ENDBRANCH 45 56 ENDBRANCH 42 43 ENDBRANCH 37 42 ENDBRANCH 31 35 ENDBRANCH 1 31 TORSDOF 20 ENDMDL MODEL 741 REMARK Name = DCSD000802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.009 0.874 0.726 0.00 0.00 +0.324 C ATOM 2 O LIG 1 -0.351 0.666 -0.574 0.00 0.00 -0.392 OA ATOM 3 C LIG 1 -0.123 -0.624 -0.941 0.00 0.00 +0.324 C ATOM 4 O LIG 1 -0.303 -1.071 -2.064 0.00 0.00 -0.250 OA ATOM 5 C LIG 1 0.329 -1.412 0.242 0.00 0.00 +0.122 C ATOM 6 O LIG 1 -0.150 1.930 1.323 0.00 0.00 -0.250 OA ATOM 7 C LIG 1 0.607 -0.363 1.289 0.00 0.00 +0.122 C ENDROOT TORSDOF 0 ENDMDL MODEL 742 REMARK Name = DCSD000803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.347 1.050 4.478 0.00 0.00 +0.018 A ATOM 2 C LIG 1 0.610 0.179 3.957 0.00 0.00 +0.073 A ATOM 3 C LIG 1 1.586 -0.365 4.792 0.00 0.00 +0.018 A ATOM 4 C LIG 1 1.606 -0.037 6.148 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.649 0.834 6.669 0.00 0.00 +0.127 A ATOM 6 C LIG 1 -0.327 1.378 5.834 0.00 0.00 +0.022 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 0.590 -0.154 2.582 0.00 0.00 -0.179 N ATOM 8 H LIG 1 -0.146 0.276 2.026 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 1.462 -0.999 1.901 0.00 0.00 +0.246 C ATOM 10 O LIG 1 2.418 -1.612 2.363 0.00 0.00 -0.273 OA BRANCH 9 11 ATOM 11 C LIG 1 1.084 -1.080 0.426 0.00 0.00 +0.099 C BRANCH 11 12 ATOM 12 C LIG 1 1.997 -1.991 -0.385 0.00 0.00 +0.124 C BRANCH 12 13 ATOM 13 C LIG 1 1.732 -2.059 -1.894 0.00 0.00 +0.365 C ATOM 14 O LIG 1 0.714 -1.410 -2.269 0.00 0.00 -0.246 OA ATOM 15 O LIG 1 2.540 -2.744 -2.579 0.00 0.00 -0.246 OA ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 16 ATOM 16 S LIG 1 0.673 1.244 8.366 0.00 0.00 +0.095 S ATOM 17 O LIG 1 2.036 1.097 8.862 0.00 0.00 -0.148 OA ATOM 18 O LIG 1 0.003 2.530 8.522 0.00 0.00 -0.148 OA BRANCH 16 19 ATOM 19 N LIG 1 -0.329 0.030 9.066 0.00 0.00 -0.070 N ATOM 20 H LIG 1 -1.331 0.253 9.129 0.00 0.00 +0.000 HD BRANCH 19 21 ATOM 21 C LIG 1 -0.037 -1.346 8.765 0.00 0.00 +0.203 A ATOM 22 S LIG 1 -1.282 -2.504 8.536 0.00 0.00 -0.048 S ATOM 23 C LIG 1 -0.085 -3.700 8.260 0.00 0.00 +0.059 A ATOM 24 C LIG 1 1.168 -3.133 8.363 0.00 0.00 +0.108 A ATOM 25 N LIG 1 1.198 -1.783 8.653 0.00 0.00 -0.220 NA ENDBRANCH 19 21 ENDBRANCH 16 19 ENDBRANCH 5 16 TORSDOF 7 ENDMDL MODEL 743 REMARK Name = DCSD000804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 -0.159 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 -0.137 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 -0.098 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.326 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.918 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 -0.163 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -1.446 -1.056 2.238 0.00 0.00 -0.303 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.006 -0.329 3.320 0.00 0.00 +0.252 C ATOM 9 O LIG 1 -2.588 0.895 2.842 0.00 0.00 -0.302 OA ATOM 10 C LIG 1 -3.990 0.693 2.597 0.00 0.00 +1.031 C ATOM 11 C LIG 1 -4.320 -0.751 2.966 0.00 0.00 -0.133 C ATOM 12 C LIG 1 -3.174 -1.142 3.884 0.00 0.00 -0.137 C BRANCH 10 13 ATOM 13 O LIG 1 -4.758 1.561 3.423 0.00 0.00 -0.210 OA BRANCH 13 14 ATOM 14 S LIG 1 -5.003 3.115 2.957 0.00 0.00 +0.002 S ATOM 15 O LIG 1 -6.095 3.039 1.989 0.00 0.00 -0.345 OA ATOM 16 O LIG 1 -5.357 3.791 4.205 0.00 0.00 -0.345 OA ATOM 17 O LIG 1 -3.721 3.535 2.394 0.00 0.00 -0.268 OA ENDBRANCH 13 14 ENDBRANCH 10 13 BRANCH 11 18 ATOM 18 O LIG 1 -4.273 -1.565 1.798 0.00 0.00 -0.236 OA BRANCH 18 19 ATOM 19 S LIG 1 -5.617 -1.730 0.873 0.00 0.00 +0.000 S ATOM 20 O LIG 1 -5.118 -2.195 -0.420 0.00 0.00 -0.345 OA ATOM 21 O LIG 1 -6.409 -2.721 1.600 0.00 0.00 -0.345 OA ATOM 22 O LIG 1 -6.212 -0.394 0.848 0.00 0.00 -0.268 OA ENDBRANCH 18 19 ENDBRANCH 11 18 BRANCH 8 23 ATOM 23 C LIG 1 -0.909 0.003 4.324 0.00 0.00 +0.599 C BRANCH 23 24 ATOM 24 O LIG 1 -0.378 -1.209 4.831 0.00 0.00 -0.236 OA BRANCH 24 25 ATOM 25 S LIG 1 0.832 -1.168 5.943 0.00 0.00 +0.000 S ATOM 26 O LIG 1 1.123 -2.574 6.216 0.00 0.00 -0.345 OA ATOM 27 O LIG 1 1.908 -0.457 5.254 0.00 0.00 -0.345 OA ATOM 28 O LIG 1 0.262 -0.436 7.074 0.00 0.00 -0.268 OA ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 8 23 BRANCH 12 29 ATOM 29 O LIG 1 -3.510 -0.732 5.204 0.00 0.00 -0.236 OA BRANCH 29 30 ATOM 30 S LIG 1 -4.527 -1.654 6.104 0.00 0.00 +0.000 S ATOM 31 O LIG 1 -4.281 -1.232 7.482 0.00 0.00 -0.345 OA ATOM 32 O LIG 1 -5.850 -1.294 5.596 0.00 0.00 -0.345 OA ATOM 33 O LIG 1 -4.129 -3.030 5.811 0.00 0.00 -0.268 OA ENDBRANCH 29 30 ENDBRANCH 12 29 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 2 34 ATOM 34 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.236 OA BRANCH 34 35 ATOM 35 S LIG 1 2.313 -2.746 1.557 0.00 0.00 +0.000 S ATOM 36 O LIG 1 3.421 -2.237 0.750 0.00 0.00 -0.345 OA ATOM 37 O LIG 1 2.693 -3.137 2.914 0.00 0.00 -0.345 OA ATOM 38 O LIG 1 1.460 -3.716 0.873 0.00 0.00 -0.268 OA ENDBRANCH 34 35 ENDBRANCH 2 34 BRANCH 5 39 ATOM 39 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.573 C BRANCH 39 40 ATOM 40 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.238 OA BRANCH 40 41 ATOM 41 S LIG 1 -4.304 2.802 -1.374 0.00 0.00 -0.000 S ATOM 42 O LIG 1 -5.043 1.547 -1.238 0.00 0.00 -0.345 OA ATOM 43 O LIG 1 -4.822 3.892 -0.548 0.00 0.00 -0.345 OA ATOM 44 O LIG 1 -4.010 3.187 -2.754 0.00 0.00 -0.268 OA ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 5 39 BRANCH 6 45 ATOM 45 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.238 OA BRANCH 45 46 ATOM 46 S LIG 1 1.906 0.719 -3.333 0.00 0.00 -0.000 S ATOM 47 O LIG 1 2.164 1.878 -4.187 0.00 0.00 -0.345 OA ATOM 48 O LIG 1 3.102 0.171 -2.694 0.00 0.00 -0.345 OA ATOM 49 O LIG 1 1.032 -0.291 -3.929 0.00 0.00 -0.268 OA ENDBRANCH 45 46 ENDBRANCH 6 45 BRANCH 1 50 ATOM 50 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.238 OA BRANCH 50 51 ATOM 51 S LIG 1 3.193 -2.016 -0.195 0.00 0.00 -0.000 S ATOM 52 O LIG 1 2.450 -3.148 0.357 0.00 0.00 -0.345 OA ATOM 53 O LIG 1 4.147 -2.381 -1.241 0.00 0.00 -0.345 OA ATOM 54 O LIG 1 3.728 -1.095 0.807 0.00 0.00 -0.268 OA ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 20 ENDMDL MODEL 744 REMARK Name = DCSD000805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.644 -1.855 -0.999 0.00 0.00 +0.026 C ATOM 2 C LIG 1 -1.270 -0.398 -0.665 0.00 0.00 +0.139 C ATOM 3 S LIG 1 -0.908 -0.281 1.133 0.00 0.00 -0.002 S ATOM 4 O LIG 1 -1.598 -1.341 1.845 0.00 0.00 -0.172 OA ATOM 5 O LIG 1 -1.057 1.097 1.569 0.00 0.00 -0.172 OA ATOM 6 C LIG 1 0.822 -0.681 1.010 0.00 0.00 +0.237 C ATOM 7 N LIG 1 1.086 -0.194 -0.323 0.00 0.00 -0.257 N ATOM 8 C LIG 1 2.039 0.657 0.083 0.00 0.00 +0.230 C ATOM 9 O LIG 1 2.729 1.547 -0.352 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 1.818 0.277 1.458 0.00 0.00 +0.122 C ATOM 11 C LIG 1 0.076 -0.047 -1.223 0.00 0.00 +0.200 C ATOM 12 C LIG 1 -2.378 0.625 -0.968 0.00 0.00 +0.026 C ENDROOT BRANCH 11 13 ATOM 13 C LIG 1 0.287 0.594 -2.569 0.00 0.00 +0.384 C ATOM 14 O LIG 1 0.868 1.719 -2.551 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 -0.141 -0.069 -3.560 0.00 0.00 -0.244 OA ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 745 REMARK Name = DCSD000807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.012 -2.211 -0.072 0.00 0.00 +0.000 N ATOM 8 H LIG 1 4.724 -2.675 0.454 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.008 -2.231 -1.072 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 S LIG 1 -0.586 0.233 2.799 0.00 0.00 +0.000 S ATOM 11 O LIG 1 -1.174 1.234 1.920 0.00 0.00 +0.000 OA ATOM 12 O LIG 1 -0.158 0.613 4.138 0.00 0.00 +0.000 OA BRANCH 10 13 ATOM 13 N LIG 1 -1.665 -1.094 2.920 0.00 0.00 -1.000 N ATOM 14 H LIG 1 -1.688 -1.595 3.818 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -2.565 -1.513 1.890 0.00 0.00 +0.000 C ATOM 16 O LIG 1 -2.630 -0.993 0.781 0.00 0.00 +0.000 OA ATOM 17 C LIG 1 -3.439 -2.666 2.294 0.00 0.00 +0.000 C ENDBRANCH 10 13 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 746 REMARK Name = DCSD000808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.586 0.233 2.799 0.00 0.00 +0.000 S ATOM 2 O LIG 1 -1.715 0.323 1.881 0.00 0.00 +0.000 OA ATOM 3 O LIG 1 -0.758 -0.487 4.055 0.00 0.00 +0.000 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 2.825 -1.745 1.992 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.921 -1.628 0.606 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.939 -0.939 -0.106 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.860 -0.367 0.568 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.746 -1.173 2.667 0.00 0.00 +0.000 A BRANCH 5 10 ATOM 10 N LIG 1 4.011 -2.206 -0.077 0.00 0.00 +0.000 N ATOM 11 H LIG 1 4.093 -2.075 -1.065 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 4.733 -2.656 0.449 0.00 0.00 +0.000 HD ENDBRANCH 5 10 ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 -0.012 1.816 3.163 0.00 0.00 -1.000 N ATOM 14 H LIG 1 0.477 1.922 4.062 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 0.525 2.605 2.088 0.00 0.00 +0.000 A ATOM 16 N LIG 1 -0.346 3.006 1.139 0.00 0.00 +0.000 NA ATOM 17 N LIG 1 0.106 3.756 0.098 0.00 0.00 +0.000 NA ATOM 18 C LIG 1 1.415 4.080 0.040 0.00 0.00 +0.000 A ATOM 19 CL LIG 1 1.875 5.026 -1.311 0.00 0.00 +0.000 Cl ATOM 20 C LIG 1 2.328 3.684 0.996 0.00 0.00 +0.000 A ATOM 21 C LIG 1 1.869 2.921 2.055 0.00 0.00 +0.000 A ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 747 REMARK Name = DCSD000810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.586 0.233 2.799 0.00 0.00 +0.094 S ATOM 2 O LIG 1 -1.784 0.326 1.973 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 -0.649 -0.524 4.044 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 2.785 -1.658 1.678 0.00 0.00 +0.019 A ATOM 5 C LIG 1 2.772 -1.502 0.292 0.00 0.00 +0.089 A ATOM 6 C LIG 1 1.727 -0.813 -0.323 0.00 0.00 +0.019 A ATOM 7 C LIG 1 0.694 -0.280 0.448 0.00 0.00 +0.022 A ATOM 8 C LIG 1 0.707 -0.436 1.834 0.00 0.00 +0.127 A ATOM 9 C LIG 1 1.752 -1.125 2.449 0.00 0.00 +0.022 A BRANCH 5 10 ATOM 10 N LIG 1 3.816 -2.041 -0.488 0.00 0.00 -0.128 N ATOM 11 H LIG 1 3.820 -1.881 -1.475 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 4.584 -2.492 -0.032 0.00 0.00 +0.000 HD ENDBRANCH 5 10 ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 -0.012 1.816 3.163 0.00 0.00 -0.074 N ATOM 14 H LIG 1 0.543 1.907 4.025 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 0.428 2.644 2.073 0.00 0.00 +0.212 A ATOM 16 N LIG 1 -0.536 3.041 1.217 0.00 0.00 -0.203 NA ATOM 17 C LIG 1 -0.110 3.814 0.200 0.00 0.00 +0.203 A ATOM 18 N LIG 1 1.154 4.217 -0.036 0.00 0.00 -0.187 NA ATOM 19 C LIG 1 2.066 3.784 0.859 0.00 0.00 +0.265 A ATOM 20 C LIG 1 1.758 2.988 1.943 0.00 0.00 +0.227 A BRANCH 19 21 ATOM 21 O LIG 1 3.362 4.175 0.651 0.00 0.00 -0.454 OA ATOM 22 C LIG 1 3.609 4.995 -0.485 0.00 0.00 +0.254 C ENDBRANCH 19 21 BRANCH 20 23 ATOM 23 O LIG 1 2.704 2.575 2.819 0.00 0.00 -0.464 OA ATOM 24 C LIG 1 2.963 3.412 3.950 0.00 0.00 +0.253 C ENDBRANCH 20 23 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 748 REMARK Name = DCSD000811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.063 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.145 A ATOM 4 F LIG 1 3.868 -2.221 2.705 0.00 0.00 -0.204 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.059 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.142 A ATOM 7 F LIG 1 -0.272 0.066 2.602 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.044 -2.227 -0.097 0.00 0.00 +0.187 C ATOM 10 O LIG 1 4.662 -3.187 0.406 0.00 0.00 -0.290 OA BRANCH 9 11 ATOM 11 C LIG 1 4.465 -1.652 -1.451 0.00 0.00 +0.137 C ATOM 12 BR LIG 1 6.354 -1.960 -1.786 0.00 0.00 -0.072 Br ENDBRANCH 9 11 ENDBRANCH 2 9 TORSDOF 2 ENDMDL MODEL 749 REMARK Name = DCSD000812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.586 0.233 2.799 0.00 0.00 +0.094 S ATOM 2 O LIG 1 -1.715 0.323 1.881 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 -0.758 -0.487 4.055 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 2.825 -1.745 1.992 0.00 0.00 +0.019 A ATOM 5 C LIG 1 2.921 -1.628 0.606 0.00 0.00 +0.089 A ATOM 6 C LIG 1 1.939 -0.939 -0.106 0.00 0.00 +0.019 A ATOM 7 C LIG 1 0.860 -0.367 0.568 0.00 0.00 +0.022 A ATOM 8 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.127 A ATOM 9 C LIG 1 1.746 -1.173 2.667 0.00 0.00 +0.022 A BRANCH 5 10 ATOM 10 N LIG 1 4.011 -2.206 -0.077 0.00 0.00 -0.128 N ATOM 11 H LIG 1 4.093 -2.075 -1.065 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 4.733 -2.656 0.449 0.00 0.00 +0.000 HD ENDBRANCH 5 10 ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 -0.012 1.816 3.163 0.00 0.00 -0.072 N ATOM 14 H LIG 1 0.477 1.922 4.062 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 0.525 2.605 2.088 0.00 0.00 +0.225 A ATOM 16 N LIG 1 -0.348 3.003 1.142 0.00 0.00 -0.220 NA ATOM 17 C LIG 1 0.162 3.743 0.138 0.00 0.00 +0.121 A ATOM 18 C LIG 1 1.498 4.074 0.082 0.00 0.00 +0.123 A ATOM 19 N LIG 1 2.372 3.675 1.028 0.00 0.00 -0.206 NA ATOM 20 C LIG 1 1.862 2.934 2.031 0.00 0.00 +0.261 A BRANCH 20 21 ATOM 21 O LIG 1 2.731 2.519 3.001 0.00 0.00 -0.454 OA ATOM 22 C LIG 1 4.093 2.911 2.855 0.00 0.00 +0.254 C ENDBRANCH 20 21 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 750 REMARK Name = DCSD000813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.319 -1.929 -0.250 0.00 0.00 +0.163 S ATOM 2 O LIG 1 2.543 -1.191 -0.008 0.00 0.00 -0.136 OA ATOM 3 O LIG 1 1.278 -3.011 -1.214 0.00 0.00 -0.136 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 0.077 -0.809 -0.631 0.00 0.00 +0.054 NA ATOM 5 H LIG 1 0.362 0.179 -0.652 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 -0.490 -1.039 -1.458 0.00 0.00 +0.000 HD ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 N LIG 1 0.733 -2.513 1.252 0.00 0.00 +0.054 NA ATOM 8 H LIG 1 1.310 -2.286 2.073 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.459 -3.505 1.268 0.00 0.00 +0.000 HD ENDBRANCH 1 7 TORSDOF 2 ENDMDL MODEL 751 REMARK Name = DCSD000814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.586 0.233 2.799 0.00 0.00 +0.094 S ATOM 2 O LIG 1 -1.715 0.323 1.881 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 -0.758 -0.487 4.055 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 2.825 -1.745 1.992 0.00 0.00 +0.019 A ATOM 5 C LIG 1 2.921 -1.628 0.606 0.00 0.00 +0.089 A ATOM 6 C LIG 1 1.939 -0.939 -0.106 0.00 0.00 +0.019 A ATOM 7 C LIG 1 0.860 -0.367 0.568 0.00 0.00 +0.022 A ATOM 8 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.127 A ATOM 9 C LIG 1 1.746 -1.173 2.667 0.00 0.00 +0.022 A BRANCH 5 10 ATOM 10 N LIG 1 4.011 -2.206 -0.077 0.00 0.00 -0.128 N ATOM 11 H LIG 1 4.093 -2.075 -1.065 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 4.733 -2.656 0.449 0.00 0.00 +0.000 HD ENDBRANCH 5 10 ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 -0.012 1.816 3.163 0.00 0.00 -0.077 N ATOM 14 H LIG 1 0.477 1.922 4.062 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 0.525 2.605 2.088 0.00 0.00 +0.178 A ATOM 16 N LIG 1 -0.352 3.002 1.143 0.00 0.00 -0.205 NA ATOM 17 C LIG 1 0.178 3.740 0.149 0.00 0.00 +0.203 A ATOM 18 N LIG 1 1.466 4.108 0.013 0.00 0.00 -0.189 NA ATOM 19 C LIG 1 2.288 3.677 0.992 0.00 0.00 +0.229 A ATOM 20 C LIG 1 1.870 2.916 2.064 0.00 0.00 +0.095 A BRANCH 19 21 ATOM 21 O LIG 1 3.609 4.027 0.896 0.00 0.00 -0.456 OA ATOM 22 C LIG 1 3.983 4.813 -0.230 0.00 0.00 +0.254 C ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 752 REMARK Name = DCSD000815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.586 0.233 2.799 0.00 0.00 +0.000 S ATOM 2 O LIG 1 -1.715 0.323 1.881 0.00 0.00 +0.000 OA ATOM 3 O LIG 1 -0.758 -0.487 4.055 0.00 0.00 +0.000 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 2.825 -1.745 1.992 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.921 -1.628 0.606 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.939 -0.939 -0.106 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.860 -0.367 0.568 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.746 -1.173 2.667 0.00 0.00 +0.000 A BRANCH 5 10 ATOM 10 N LIG 1 4.011 -2.206 -0.077 0.00 0.00 +0.000 N ATOM 11 H LIG 1 4.093 -2.075 -1.065 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 4.733 -2.656 0.449 0.00 0.00 +0.000 HD ENDBRANCH 5 10 ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 -0.012 1.816 3.163 0.00 0.00 -1.000 N ATOM 14 H LIG 1 0.477 1.922 4.062 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 0.525 2.605 2.088 0.00 0.00 +0.000 A ATOM 16 N LIG 1 -0.352 3.002 1.143 0.00 0.00 +0.000 NA ATOM 17 C LIG 1 0.178 3.740 0.149 0.00 0.00 +0.000 A ATOM 18 N LIG 1 1.466 4.108 0.013 0.00 0.00 +0.000 NA ATOM 19 C LIG 1 2.288 3.677 0.992 0.00 0.00 +0.000 A ATOM 20 C LIG 1 1.870 2.916 2.064 0.00 0.00 +0.000 A BRANCH 19 21 ATOM 21 O LIG 1 3.609 4.027 0.896 0.00 0.00 +0.000 OA ATOM 22 C LIG 1 3.983 4.813 -0.230 0.00 0.00 +0.000 C ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 753 REMARK Name = DCSD000816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.089 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.136 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.022 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.586 0.233 2.799 0.00 0.00 +0.141 S ATOM 8 O LIG 1 -1.021 1.321 1.910 0.00 0.00 -0.140 OA ATOM 9 O LIG 1 -0.051 0.704 4.087 0.00 0.00 -0.140 OA ATOM 10 O LIG 1 -1.546 -0.874 2.928 0.00 0.00 -0.043 OA ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 N LIG 1 4.012 -2.211 -0.072 0.00 0.00 -0.128 N ATOM 12 H LIG 1 4.724 -2.675 0.454 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 4.008 -2.231 -1.072 0.00 0.00 +0.000 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 754 REMARK Name = DCSD000817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.832 -2.834 -5.873 0.00 0.00 +0.038 A ATOM 2 C LIG 1 3.015 -3.178 -4.796 0.00 0.00 +0.143 A ATOM 3 C LIG 1 2.759 -4.520 -4.516 0.00 0.00 +0.090 A ATOM 4 C LIG 1 3.319 -5.519 -5.313 0.00 0.00 +0.028 A ATOM 5 C LIG 1 4.136 -5.175 -6.390 0.00 0.00 +0.125 A ATOM 6 C LIG 1 4.392 -3.832 -6.671 0.00 0.00 +0.023 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.892 -4.908 -3.373 0.00 0.00 +0.268 C ATOM 8 O LIG 1 1.254 -5.956 -3.433 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 1.883 -4.045 -2.276 0.00 0.00 -0.200 N ATOM 10 H LIG 1 2.497 -3.225 -2.289 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 1.122 -4.293 -1.097 0.00 0.00 +0.131 C BRANCH 11 12 ATOM 12 C LIG 1 -0.264 -3.675 -1.234 0.00 0.00 +0.079 C ATOM 13 N LIG 1 -1.083 -3.806 -0.021 0.00 0.00 -0.272 NA ATOM 14 C LIG 1 -2.152 -2.817 -0.179 0.00 0.00 +0.072 C ATOM 15 C LIG 1 -1.423 -1.601 -0.726 0.00 0.00 +0.019 C ATOM 16 C LIG 1 -0.193 -2.159 -1.433 0.00 0.00 +0.019 C BRANCH 13 17 ATOM 17 C LIG 1 -1.621 -5.147 0.170 0.00 0.00 +0.072 C ATOM 18 C LIG 1 -2.480 -5.214 1.387 0.00 0.00 +0.019 C ENDBRANCH 13 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 5 19 ATOM 19 S LIG 1 4.837 -6.424 -7.389 0.00 0.00 +0.093 S ATOM 20 O LIG 1 5.129 -5.859 -8.699 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 4.008 -7.616 -7.283 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 N LIG 1 6.312 -6.703 -6.572 0.00 0.00 +0.039 NA ATOM 23 H LIG 1 7.179 -6.381 -7.018 0.00 0.00 +0.000 HD ATOM 24 H LIG 1 6.415 -7.583 -6.051 0.00 0.00 +0.000 HD ENDBRANCH 19 22 ENDBRANCH 5 19 BRANCH 2 25 ATOM 25 O LIG 1 2.477 -2.188 -4.029 0.00 0.00 -0.471 OA ATOM 26 C LIG 1 2.794 -0.845 -4.390 0.00 0.00 +0.253 C ENDBRANCH 2 25 TORSDOF 7 ENDMDL MODEL 755 REMARK Name = DCSD000820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.779 -2.809 -5.894 0.00 0.00 +0.038 A ATOM 2 C LIG 1 2.978 -3.164 -4.808 0.00 0.00 +0.143 A ATOM 3 C LIG 1 2.742 -4.509 -4.525 0.00 0.00 +0.090 A ATOM 4 C LIG 1 3.307 -5.500 -5.327 0.00 0.00 +0.026 A ATOM 5 C LIG 1 4.108 -5.146 -6.413 0.00 0.00 +0.106 A ATOM 6 C LIG 1 4.344 -3.800 -6.696 0.00 0.00 +0.021 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.892 -4.908 -3.373 0.00 0.00 +0.268 C ATOM 8 O LIG 1 1.267 -5.964 -3.427 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 1.883 -4.045 -2.276 0.00 0.00 -0.200 N ATOM 10 H LIG 1 2.486 -3.217 -2.295 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 1.137 -4.303 -1.089 0.00 0.00 +0.131 C BRANCH 11 12 ATOM 12 C LIG 1 -0.258 -3.703 -1.212 0.00 0.00 +0.079 C ATOM 13 N LIG 1 -1.063 -3.844 0.009 0.00 0.00 -0.272 NA ATOM 14 C LIG 1 -2.146 -2.869 -0.138 0.00 0.00 +0.072 C ATOM 15 C LIG 1 -1.439 -1.644 -0.692 0.00 0.00 +0.019 C ATOM 16 C LIG 1 -0.208 -2.186 -1.412 0.00 0.00 +0.019 C BRANCH 13 17 ATOM 17 C LIG 1 -1.581 -5.193 0.206 0.00 0.00 +0.072 C ATOM 18 C LIG 1 -2.426 -5.271 1.432 0.00 0.00 +0.019 C ENDBRANCH 13 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 5 19 ATOM 19 S LIG 1 4.815 -6.386 -7.419 0.00 0.00 +0.009 S ATOM 20 O LIG 1 4.918 -7.617 -6.647 0.00 0.00 -0.169 OA ATOM 21 O LIG 1 6.003 -5.828 -8.050 0.00 0.00 -0.169 OA BRANCH 19 22 ATOM 22 C LIG 1 3.603 -6.669 -8.689 0.00 0.00 +0.156 C ATOM 23 C LIG 1 4.059 -7.731 -9.664 0.00 0.00 +0.028 C ENDBRANCH 19 22 ENDBRANCH 5 19 BRANCH 2 24 ATOM 24 O LIG 1 2.435 -2.181 -4.035 0.00 0.00 -0.471 OA ATOM 25 C LIG 1 2.730 -0.834 -4.399 0.00 0.00 +0.253 C ENDBRANCH 2 24 TORSDOF 7 ENDMDL MODEL 756 REMARK Name = DCSD000821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.773 -8.306 4.174 0.00 0.00 -0.004 C ATOM 2 C LIG 1 3.392 -8.487 5.389 0.00 0.00 -0.022 C ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 2.502 -11.631 1.477 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.487 -11.402 2.406 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.575 -10.321 3.283 0.00 0.00 -0.243 A ATOM 6 C LIG 1 2.678 -9.469 3.231 0.00 0.00 -0.000 A ATOM 7 C LIG 1 3.693 -9.698 2.302 0.00 0.00 -0.243 A ATOM 8 C LIG 1 3.605 -10.779 1.425 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 2 9 ATOM 9 C LIG 1 3.531 -7.394 6.383 0.00 0.00 -0.004 A ATOM 10 C LIG 1 4.654 -6.567 6.358 0.00 0.00 +0.368 A ATOM 11 C LIG 1 4.786 -5.540 7.293 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.794 -5.340 8.253 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.671 -6.167 8.278 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.539 -7.194 7.344 0.00 0.00 +0.368 A ENDBRANCH 2 9 BRANCH 1 15 ATOM 15 C LIG 1 2.222 -7.011 3.807 0.00 0.00 -0.000 A ATOM 16 C LIG 1 3.017 -6.078 3.141 0.00 0.00 -0.242 A ATOM 17 C LIG 1 2.489 -4.836 2.789 0.00 0.00 +0.277 A ATOM 18 C LIG 1 1.165 -4.527 3.103 0.00 0.00 +0.139 A ATOM 19 C LIG 1 0.370 -5.460 3.769 0.00 0.00 +0.193 A ATOM 20 C LIG 1 0.899 -6.702 4.121 0.00 0.00 -0.242 A BRANCH 18 21 ATOM 21 O LIG 1 0.646 -3.307 2.757 0.00 0.00 -0.474 OA BRANCH 21 22 ATOM 22 C LIG 1 -0.372 -2.782 3.599 0.00 0.00 +0.223 C BRANCH 22 23 ATOM 23 C LIG 1 -0.318 -1.265 3.570 0.00 0.00 +0.120 C BRANCH 23 24 ATOM 24 N LIG 1 -1.387 -0.720 4.406 0.00 0.00 -0.267 NA ATOM 25 C LIG 1 -1.013 -0.781 5.819 0.00 0.00 +0.090 C ATOM 26 C LIG 1 -1.688 0.657 4.016 0.00 0.00 +0.090 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 1 15 BRANCH 2 27 ATOM 27 C LIG 1 3.950 -9.816 5.876 0.00 0.00 -0.465 C ATOM 28 C LIG 1 5.406 -10.025 5.478 0.00 0.00 +0.341 C ENDBRANCH 2 27 TORSDOF 8 ENDMDL MODEL 757 REMARK Name = DCSD000824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.012 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.070 A ATOM 4 CL LIG 1 4.183 -2.401 2.852 0.00 0.00 -0.082 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.159 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.297 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.076 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 1.747 -1.097 4.154 0.00 0.00 +0.395 C ATOM 9 O LIG 1 1.181 -2.093 4.734 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 2.271 -0.117 4.798 0.00 0.00 -0.240 OA ENDBRANCH 5 8 BRANCH 6 11 ATOM 11 N LIG 1 -0.350 0.108 2.614 0.00 0.00 +0.081 N ATOM 12 O LIG 1 -0.293 1.321 2.926 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 -1.353 -0.601 2.863 0.00 0.00 -0.576 OA ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 758 REMARK Name = DCSD000825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.186 -2.044 4.077 0.00 0.00 +0.099 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.422 -2.120 2.636 0.00 0.00 -0.266 NA ATOM 3 C LIG 1 0.330 -3.232 2.042 0.00 0.00 +0.091 C ATOM 4 C LIG 1 0.090 -3.304 0.532 0.00 0.00 +0.106 C ATOM 5 N LIG 1 0.434 -2.044 -0.132 0.00 0.00 -0.215 NA ATOM 6 H LIG 1 0.206 -2.107 -1.123 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.312 -0.938 0.473 0.00 0.00 +0.106 C ATOM 8 C LIG 1 -0.074 -0.852 1.982 0.00 0.00 +0.091 C ENDBRANCH 1 2 BRANCH 1 12 ATOM 9 C LIG 1 -2.377 -5.044 6.224 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.090 -5.317 5.762 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -0.378 -4.342 5.064 0.00 0.00 -0.003 A ATOM 12 C LIG 1 -0.953 -3.094 4.828 0.00 0.00 -0.006 A ATOM 13 C LIG 1 -2.240 -2.820 5.290 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -2.953 -3.796 5.988 0.00 0.00 -0.000 A ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 759 REMARK Name = DCSD000826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.649 -0.293 -1.698 0.00 0.00 -0.311 N ATOM 2 C LIG 1 1.160 0.892 -1.577 0.00 0.00 +0.120 C ATOM 3 N LIG 1 0.917 1.547 -0.378 0.00 0.00 -0.231 NA ATOM 4 C LIG 1 0.218 0.712 0.264 0.00 0.00 +0.094 C ATOM 5 C LIG 1 -0.280 0.875 1.504 0.00 0.00 -0.003 C ATOM 6 C LIG 1 -0.097 2.088 2.365 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -1.071 -0.229 2.069 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -1.284 -1.359 1.361 0.00 0.00 +0.035 C ATOM 9 C LIG 1 -0.737 -1.519 0.020 0.00 0.00 +0.022 C ATOM 10 C LIG 1 -0.018 -0.508 -0.485 0.00 0.00 +0.079 C ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -2.079 -2.422 1.977 0.00 0.00 +0.144 C ATOM 12 N LIG 1 -1.454 -3.850 2.208 0.00 0.00 -0.309 N ATOM 13 C LIG 1 -0.101 -4.229 1.852 0.00 0.00 +0.132 C ATOM 14 C LIG 1 -2.399 -4.489 2.743 0.00 0.00 +0.079 C ATOM 15 C LIG 1 -3.469 -3.667 2.859 0.00 0.00 +0.099 C ATOM 16 C LIG 1 -4.713 -4.118 3.439 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -4.794 -5.392 3.869 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -3.649 -6.289 3.749 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -2.492 -5.859 3.207 0.00 0.00 +0.019 C ATOM 20 N LIG 1 -3.302 -2.377 2.393 0.00 0.00 -0.227 NA ENDBRANCH 8 11 BRANCH 1 21 ATOM 21 C LIG 1 0.662 -1.296 -2.759 0.00 0.00 +0.134 C BRANCH 21 25 ATOM 22 C LIG 1 -3.363 -2.013 -4.057 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.603 -3.058 -3.531 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -1.294 -2.825 -3.109 0.00 0.00 -0.002 A ATOM 25 C LIG 1 -0.745 -1.546 -3.213 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.505 -0.502 -3.739 0.00 0.00 -0.002 A ATOM 27 C LIG 1 -2.814 -0.735 -4.161 0.00 0.00 -0.000 A BRANCH 22 30 ATOM 28 C LIG 1 -6.239 -2.873 -6.269 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -4.941 -2.633 -5.819 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.720 -2.255 -4.495 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -5.798 -2.116 -3.620 0.00 0.00 +0.080 A ATOM 32 C LIG 1 -7.096 -2.356 -4.070 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -7.317 -2.734 -5.394 0.00 0.00 +0.000 A BRANCH 31 34 ATOM 34 C LIG 1 -5.602 -1.716 -2.213 0.00 0.00 +0.388 C ATOM 35 O LIG 1 -5.620 -0.464 -1.920 0.00 0.00 -0.241 OA ATOM 36 O LIG 1 -5.422 -2.635 -1.332 0.00 0.00 -0.241 OA ENDBRANCH 31 34 ENDBRANCH 22 30 ENDBRANCH 21 25 ENDBRANCH 1 21 BRANCH 2 37 ATOM 37 C LIG 1 1.962 1.512 -2.664 0.00 0.00 +0.064 C BRANCH 37 38 ATOM 38 C LIG 1 3.445 1.179 -2.514 0.00 0.00 +0.008 C ATOM 39 C LIG 1 4.304 1.840 -3.584 0.00 0.00 +0.001 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 7 ENDMDL MODEL 760 REMARK Name = DCSD000827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.012 1.927 -1.681 0.00 0.00 -0.264 NA ATOM 2 C LIG 1 0.273 1.540 -2.894 0.00 0.00 +0.090 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.120 2.268 -0.609 0.00 0.00 +0.100 C BRANCH 3 5 ATOM 4 C LIG 1 -1.670 0.686 0.117 0.00 0.00 +0.046 C ATOM 5 C LIG 1 -0.373 1.012 0.032 0.00 0.00 +0.000 C BRANCH 4 6 ATOM 6 C LIG 1 -2.097 -0.515 0.744 0.00 0.00 -0.064 C ATOM 7 C LIG 1 -2.461 -1.530 1.273 0.00 0.00 -0.088 C BRANCH 7 8 ATOM 8 C LIG 1 -2.908 -2.781 1.926 0.00 0.00 +0.054 C ATOM 9 C LIG 1 -4.179 -3.292 1.234 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -1.801 -3.838 1.812 0.00 0.00 +0.013 C ATOM 11 C LIG 1 -3.205 -2.505 3.407 0.00 0.00 +0.013 C ENDBRANCH 7 8 ENDBRANCH 4 6 ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 C LIG 1 1.922 3.040 -1.998 0.00 0.00 +0.099 C BRANCH 12 13 ATOM 13 C LIG 1 3.181 2.564 -2.664 0.00 0.00 -0.006 A ATOM 14 C LIG 1 4.209 1.930 -1.947 0.00 0.00 -0.003 A ATOM 15 C LIG 1 5.371 1.505 -2.634 0.00 0.00 -0.000 A ATOM 16 C LIG 1 5.471 1.726 -4.017 0.00 0.00 +0.000 A ATOM 17 C LIG 1 4.440 2.358 -4.713 0.00 0.00 -0.000 A ATOM 18 C LIG 1 6.399 0.871 -1.917 0.00 0.00 +0.000 A ATOM 19 C LIG 1 6.282 0.659 -0.543 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.139 1.077 0.132 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.109 1.709 -0.564 0.00 0.00 -0.000 A ATOM 22 C LIG 1 3.297 2.776 -4.038 0.00 0.00 -0.003 A ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 761 REMARK Name = DCSD000828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.430 -3.628 4.154 0.00 0.00 +0.241 A ATOM 2 N LIG 1 2.004 -3.969 5.381 0.00 0.00 -0.183 NA ATOM 3 C LIG 1 1.006 -3.192 5.833 0.00 0.00 +0.229 A ATOM 4 CL LIG 1 0.397 -3.554 7.388 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 0.438 -2.161 5.187 0.00 0.00 -0.183 NA ATOM 6 C LIG 1 0.966 -1.937 3.973 0.00 0.00 +0.241 A ATOM 7 N LIG 1 1.961 -2.627 3.393 0.00 0.00 -0.178 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 3.479 -4.400 3.611 0.00 0.00 -0.204 N ATOM 9 H LIG 1 3.831 -5.149 4.176 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 4.034 -4.153 2.317 0.00 0.00 +0.115 C ATOM 11 C LIG 1 5.144 -5.103 2.017 0.00 0.00 +0.025 C ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 6 12 ATOM 12 N LIG 1 0.431 -0.889 3.249 0.00 0.00 -0.207 N ATOM 13 H LIG 1 -0.319 -0.348 3.655 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 0.891 -0.516 1.923 0.00 0.00 +0.079 C ATOM 15 C LIG 1 0.698 -1.700 0.968 0.00 0.00 +0.022 C ATOM 16 C LIG 1 2.376 -0.145 1.995 0.00 0.00 +0.022 C ATOM 17 C LIG 1 0.079 0.684 1.424 0.00 0.00 +0.022 C ENDBRANCH 12 14 ENDBRANCH 6 12 TORSDOF 4 ENDMDL MODEL 762 REMARK Name = DCSD000829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.430 -3.628 4.155 0.00 0.00 +0.241 A ATOM 2 N LIG 1 2.004 -3.969 5.382 0.00 0.00 -0.187 NA ATOM 3 C LIG 1 1.006 -3.192 5.833 0.00 0.00 +0.195 A ATOM 4 N LIG 1 0.438 -2.161 5.187 0.00 0.00 -0.187 NA ATOM 5 C LIG 1 0.966 -1.937 3.973 0.00 0.00 +0.241 A ATOM 6 N LIG 1 1.961 -2.627 3.393 0.00 0.00 -0.178 NA ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 3.480 -4.401 3.611 0.00 0.00 -0.204 N ATOM 8 H LIG 1 3.831 -5.149 4.177 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 4.034 -4.154 2.317 0.00 0.00 +0.115 C ATOM 10 C LIG 1 5.144 -5.103 2.018 0.00 0.00 +0.025 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 11 ATOM 11 S LIG 1 0.372 -3.568 7.455 0.00 0.00 -0.075 S ATOM 12 C LIG 1 0.715 -2.000 8.285 0.00 0.00 +0.077 C ENDBRANCH 3 11 BRANCH 5 13 ATOM 13 N LIG 1 0.431 -0.889 3.249 0.00 0.00 -0.207 N ATOM 14 H LIG 1 -0.319 -0.348 3.655 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 0.891 -0.516 1.923 0.00 0.00 +0.079 C ATOM 16 C LIG 1 0.698 -1.700 0.968 0.00 0.00 +0.022 C ATOM 17 C LIG 1 2.376 -0.145 1.995 0.00 0.00 +0.022 C ATOM 18 C LIG 1 0.079 0.684 1.424 0.00 0.00 +0.022 C ENDBRANCH 13 15 ENDBRANCH 5 13 TORSDOF 5 ENDMDL MODEL 763 REMARK Name = DCSD000830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.522 -0.237 -0.552 0.00 0.00 +0.002 C ATOM 2 C LIG 1 2.375 0.733 -0.926 0.00 0.00 +0.025 C ATOM 3 C LIG 1 1.380 0.047 -2.059 0.00 0.00 +0.011 C ATOM 4 C LIG 1 -0.034 -0.475 -1.608 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.876 0.442 -0.537 0.00 0.00 +0.012 C ATOM 6 C LIG 1 -2.023 -0.316 0.266 0.00 0.00 +0.012 C ATOM 7 C LIG 1 -1.546 -1.757 0.856 0.00 0.00 -0.042 C ATOM 8 C LIG 1 -0.525 -2.368 0.095 0.00 0.00 +0.022 C ATOM 9 C LIG 1 -1.616 -1.938 2.153 0.00 0.00 +0.029 C ATOM 10 C LIG 1 -2.034 -1.154 3.304 0.00 0.00 +0.172 C ATOM 11 O LIG 1 -2.015 -1.521 4.465 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 -2.473 0.139 2.826 0.00 0.00 +0.069 C ATOM 13 C LIG 1 -2.448 0.450 1.486 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -3.244 -0.585 -0.671 0.00 0.00 +0.004 C ATOM 15 C LIG 1 0.158 0.994 0.346 0.00 0.00 -0.004 C ATOM 16 C LIG 1 0.098 -1.794 -0.965 0.00 0.00 -0.000 C ATOM 17 C LIG 1 1.284 1.159 -3.025 0.00 0.00 -0.002 C ATOM 18 C LIG 1 2.133 2.204 -2.856 0.00 0.00 +0.033 C ATOM 19 C LIG 1 2.884 1.978 -1.677 0.00 0.00 +0.152 C ATOM 20 O LIG 1 3.501 2.905 -1.105 0.00 0.00 -0.223 OA ATOM 21 C LIG 1 1.499 1.096 0.186 0.00 0.00 +0.002 C ENDROOT TORSDOF 0 ENDMDL MODEL 764 REMARK Name = DCSD000831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.783 1.460 1.182 0.00 0.00 +0.037 C ATOM 2 C LIG 1 -0.720 -0.005 1.710 0.00 0.00 +0.146 C ATOM 3 O LIG 1 -1.862 -0.257 2.324 0.00 0.00 -0.221 OA ATOM 4 C LIG 1 -0.518 -1.057 0.591 0.00 0.00 +0.074 C ATOM 5 C LIG 1 0.852 -0.933 -0.068 0.00 0.00 +0.053 C ATOM 6 C LIG 1 1.980 -1.200 0.892 0.00 0.00 +0.197 C ATOM 7 O LIG 1 2.994 -1.797 0.545 0.00 0.00 -0.287 OA ATOM 8 C LIG 1 1.764 -0.710 2.299 0.00 0.00 +0.076 A ATOM 9 C LIG 1 2.791 -0.793 3.222 0.00 0.00 +0.199 A ATOM 10 O LIG 1 3.976 -1.217 3.204 0.00 0.00 -0.286 OA ATOM 11 C LIG 1 2.401 -0.243 4.505 0.00 0.00 +0.042 A ATOM 12 C LIG 1 1.401 0.266 4.928 0.00 0.00 +0.003 A ATOM 13 C LIG 1 0.439 0.310 3.958 0.00 0.00 -0.002 A ATOM 14 C LIG 1 1.120 -0.638 -1.383 0.00 0.00 +0.206 C ATOM 15 O LIG 1 2.255 -0.538 -1.948 0.00 0.00 -0.288 OA ATOM 16 C LIG 1 -0.105 -0.291 -2.393 0.00 0.00 +0.233 C ATOM 17 O LIG 1 0.136 -0.680 -3.641 0.00 0.00 -0.210 OA ATOM 18 C LIG 1 -1.472 -0.932 -1.980 0.00 0.00 +0.078 C ATOM 19 C LIG 1 -2.691 -0.196 -2.447 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -2.719 1.269 -2.404 0.00 0.00 +0.195 C ATOM 21 O LIG 1 -3.910 1.690 -2.342 0.00 0.00 -0.290 OA ATOM 22 C LIG 1 -1.541 1.936 -2.411 0.00 0.00 +0.130 C ATOM 23 C LIG 1 -0.202 1.253 -2.484 0.00 0.00 +0.214 C ATOM 24 O LIG 1 0.800 1.961 -2.634 0.00 0.00 -0.288 OA ATOM 25 C LIG 1 -1.440 -0.994 -0.530 0.00 0.00 +0.004 C ATOM 26 C LIG 1 0.423 -0.102 2.708 0.00 0.00 +0.011 A ENDROOT BRANCH 19 27 ATOM 27 N LIG 1 -3.787 -0.978 -3.044 0.00 0.00 -0.265 NA ATOM 28 C LIG 1 -3.616 -1.018 -4.483 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -3.732 -2.337 -2.542 0.00 0.00 +0.090 C ENDBRANCH 19 27 BRANCH 22 30 ATOM 30 C LIG 1 -1.583 3.417 -2.359 0.00 0.00 +0.290 C ATOM 31 O LIG 1 -2.489 4.076 -2.817 0.00 0.00 -0.267 OA ATOM 32 N LIG 1 -0.474 4.086 -1.721 0.00 0.00 -0.084 NA ENDBRANCH 22 30 TORSDOF 2 ENDMDL MODEL 765 REMARK Name = DCSD000832 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.904 0.760 1.555 0.00 0.00 +0.180 A ATOM 2 N LIG 1 -0.612 -0.082 1.920 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -0.405 -0.512 3.292 0.00 0.00 +0.132 C ATOM 4 C LIG 1 0.016 -0.195 0.798 0.00 0.00 +0.154 A ATOM 5 C LIG 1 1.301 -0.897 0.535 0.00 0.00 +0.302 A ATOM 6 O LIG 1 1.905 -1.473 1.423 0.00 0.00 -0.263 OA ATOM 7 N LIG 1 1.679 -0.804 -0.795 0.00 0.00 -0.152 N ATOM 8 H LIG 1 2.551 -1.253 -1.059 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.975 -0.153 -1.801 0.00 0.00 +0.354 A ATOM 10 O LIG 1 1.321 -0.080 -2.974 0.00 0.00 -0.244 OA ATOM 11 N LIG 1 -0.415 0.583 -1.454 0.00 0.00 -0.261 N ATOM 12 C LIG 1 -1.105 1.249 -2.570 0.00 0.00 +0.137 C ATOM 13 C LIG 1 -0.803 0.525 -0.230 0.00 0.00 +0.170 A ATOM 14 N LIG 1 -1.953 1.078 0.300 0.00 0.00 -0.206 NA ENDROOT TORSDOF 0 ENDMDL MODEL 766 REMARK Name = DCSD000833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.630 -0.960 0.856 0.00 0.00 +0.201 C ATOM 2 N LIG 1 1.614 -0.607 1.736 0.00 0.00 -0.216 NA ATOM 3 C LIG 1 0.636 -0.246 0.972 0.00 0.00 +0.173 A ATOM 4 C LIG 1 -0.694 0.225 1.429 0.00 0.00 +0.285 A ATOM 5 O LIG 1 -1.017 0.343 2.592 0.00 0.00 -0.265 OA ATOM 6 N LIG 1 -1.705 0.586 0.300 0.00 0.00 -0.245 N ATOM 7 C LIG 1 -3.036 1.100 0.559 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -1.130 0.418 -1.153 0.00 0.00 +0.335 A ATOM 9 O LIG 1 -1.849 0.707 -2.096 0.00 0.00 -0.246 OA ATOM 10 N LIG 1 0.356 -0.109 -1.463 0.00 0.00 -0.263 N ATOM 11 C LIG 1 0.731 -0.220 -2.879 0.00 0.00 +0.137 C ATOM 12 C LIG 1 1.087 -0.388 -0.438 0.00 0.00 +0.172 A ATOM 13 N LIG 1 2.376 -0.851 -0.416 0.00 0.00 -0.205 NA ENDROOT TORSDOF 0 ENDMDL MODEL 767 REMARK Name = DCSD000834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 3.159 -0.265 1.546 0.00 0.00 +0.197 C ENDROOT BRANCH 1 3 ATOM 2 C UNK A 1 4.298 -2.286 0.566 0.00 0.00 -0.001 A ATOM 3 C UNK A 1 3.986 -0.930 0.469 0.00 0.00 +0.010 A ATOM 4 C UNK A 1 4.436 -0.187 -0.623 0.00 0.00 -0.001 A ATOM 5 C UNK A 1 5.199 -0.799 -1.617 0.00 0.00 +0.018 A ATOM 6 C UNK A 1 5.511 -2.155 -1.520 0.00 0.00 +0.106 A ATOM 7 C UNK A 1 5.061 -2.899 -0.429 0.00 0.00 +0.018 A BRANCH 6 8 ATOM 8 S UNK A 1 6.467 -2.922 -2.763 0.00 0.00 +0.010 S ATOM 9 O UNK A 1 7.122 -4.095 -2.200 0.00 0.00 -0.169 OA ATOM 10 O UNK A 1 7.266 -1.892 -3.414 0.00 0.00 -0.169 OA ATOM 11 C UNK A 1 5.271 -3.511 -3.940 0.00 0.00 +0.182 C ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 O UNK A 1 3.998 0.704 2.181 0.00 0.00 -0.216 OA ATOM 13 H UNK A 1 4.264 1.326 1.489 0.00 0.00 +0.000 HD ENDBRANCH 1 12 BRANCH 1 14 ATOM 14 C UNK A 1 1.884 0.428 1.018 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 N UNK A 1 1.233 1.139 2.102 0.00 0.00 -0.199 N ATOM 16 H UNK A 1 1.301 0.768 3.042 0.00 0.00 +0.000 HD ATOM 17 C UNK A 0 0.522 2.307 1.893 0.00 0.00 +0.272 C ATOM 18 O UNK A 0 0.368 2.853 0.802 0.00 0.00 -0.271 OA BRANCH 17 19 ATOM 19 C UNK A 0 -0.065 2.860 3.171 0.00 0.00 +0.236 C ATOM 20 CL UNK A 0 -1.825 2.919 2.986 0.00 0.00 -0.087 Cl ATOM 21 CL UNK A 0 0.605 4.479 3.427 0.00 0.00 -0.087 Cl ENDBRANCH 17 19 ENDBRANCH 14 15 BRANCH 14 22 ATOM 22 C UNK A 1 0.879 -0.524 0.358 0.00 0.00 +0.206 C BRANCH 22 23 ATOM 23 O UNK A 1 0.436 -1.528 1.263 0.00 0.00 -0.218 OA ATOM 24 H UNK A 1 -0.191 -2.086 0.776 0.00 0.00 +0.000 HD ENDBRANCH 22 23 ENDBRANCH 14 22 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 768 REMARK Name = DCSD000835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.517 -1.983 -0.386 0.00 0.00 +0.213 C ATOM 2 S LIG 1 0.516 -2.537 1.186 0.00 0.00 -0.012 S ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 0.807 -2.792 -1.453 0.00 0.00 -0.101 N ATOM 4 H LIG 1 1.035 -3.772 -1.326 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 0.804 -2.438 -2.404 0.00 0.00 +0.000 HD ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 N LIG 1 0.229 -0.685 -0.713 0.00 0.00 -0.101 N ATOM 7 H LIG 1 -0.000 -0.000 0.000 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 0.234 -0.365 -1.675 0.00 0.00 +0.000 HD ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 769 REMARK Name = DCSD000836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.487 2.576 0.345 0.00 0.00 +0.200 A ATOM 2 N LIG 1 1.511 1.749 -0.094 0.00 0.00 -0.203 NA ATOM 3 C LIG 1 0.951 0.579 -0.157 0.00 0.00 +0.186 A ATOM 4 N LIG 1 1.387 -0.666 -0.510 0.00 0.00 -0.190 N ATOM 5 H LIG 1 2.350 -0.798 -0.802 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 0.527 -1.754 -0.473 0.00 0.00 +0.259 A ATOM 7 N LIG 1 -0.734 -1.660 -0.105 0.00 0.00 -0.202 NA ATOM 8 C LIG 1 -1.216 -0.399 0.264 0.00 0.00 +0.140 A ATOM 9 C LIG 1 -0.452 0.711 0.258 0.00 0.00 +0.143 A ATOM 10 N LIG 1 -0.672 2.023 0.564 0.00 0.00 -0.219 NA ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 1.107 -2.935 -0.855 0.00 0.00 -0.086 N ATOM 12 H LIG 1 2.065 -2.926 -1.119 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.548 -3.757 -0.853 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 8 14 ATOM 14 S LIG 1 -2.894 -0.224 0.763 0.00 0.00 -0.028 S ATOM 15 H LIG 1 -3.226 -1.510 0.615 0.00 0.00 +0.000 HD ENDBRANCH 8 14 TORSDOF 2 ENDMDL MODEL 770 REMARK Name = DCSD000837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.002 -2.185 -2.769 0.00 0.00 -0.002 C ATOM 2 C LIG 1 5.277 -2.758 -1.453 0.00 0.00 -0.026 C ATOM 3 C LIG 1 6.395 -3.759 -1.433 0.00 0.00 +0.031 C ATOM 4 C LIG 1 4.595 -2.318 -0.377 0.00 0.00 -0.025 C ATOM 5 C LIG 1 4.730 -2.705 1.079 0.00 0.00 +0.091 C ATOM 6 C LIG 1 5.166 -1.499 1.953 0.00 0.00 +0.175 C ATOM 7 O LIG 1 4.353 -0.336 1.665 0.00 0.00 -0.452 OA ATOM 8 C LIG 1 3.301 -0.032 2.474 0.00 0.00 +0.320 C ATOM 9 O LIG 1 2.966 -0.626 3.490 0.00 0.00 -0.250 OA ATOM 10 C LIG 1 2.578 1.176 1.921 0.00 0.00 +0.142 C ATOM 11 C LIG 1 1.846 0.830 0.612 0.00 0.00 +0.165 C ATOM 12 C LIG 1 2.388 1.623 -0.612 0.00 0.00 +0.058 C ATOM 13 C LIG 1 2.000 3.107 -0.537 0.00 0.00 +0.005 C ATOM 14 C LIG 1 1.921 0.968 -1.948 0.00 0.00 +0.120 C ATOM 15 C LIG 1 2.545 1.546 -3.242 0.00 0.00 +0.029 C ATOM 16 C LIG 1 2.054 0.876 -4.558 0.00 0.00 +0.010 C ATOM 17 C LIG 1 2.159 -0.648 -4.791 0.00 0.00 +0.062 C ATOM 18 C LIG 1 1.491 -1.123 -6.082 0.00 0.00 +0.008 C ATOM 19 C LIG 1 3.548 -1.226 -4.510 0.00 0.00 +0.173 C ATOM 20 O LIG 1 4.480 -1.006 -5.285 0.00 0.00 -0.291 OA ATOM 21 C LIG 1 3.765 -1.998 -3.254 0.00 0.00 +0.037 C ENDROOT BRANCH 6 22 ATOM 22 C LIG 1 6.614 -1.094 1.681 0.00 0.00 +0.044 C ATOM 23 C LIG 1 7.024 0.077 2.512 0.00 0.00 +0.004 C ENDBRANCH 6 22 BRANCH 11 24 ATOM 24 O LIG 1 1.978 -0.579 0.422 0.00 0.00 -0.223 OA ATOM 25 H LIG 1 1.515 -0.788 -0.403 0.00 0.00 +0.000 HD ENDBRANCH 11 24 BRANCH 14 26 ATOM 26 O LIG 1 0.502 1.075 -2.070 0.00 0.00 -0.331 OA BRANCH 26 27 ATOM 27 C LIG 1 -0.114 -0.209 -2.078 0.00 0.00 +0.268 C ATOM 28 O LIG 1 -0.386 -0.685 -0.756 0.00 0.00 -0.328 OA ATOM 29 C LIG 1 -1.375 0.071 -0.051 0.00 0.00 +0.150 C ATOM 30 C LIG 1 -1.504 -0.542 1.341 0.00 0.00 +0.035 C ATOM 31 C LIG 1 -2.707 0.035 -0.809 0.00 0.00 +0.196 C ATOM 32 C LIG 1 -2.553 0.548 -2.253 0.00 0.00 +0.126 C ATOM 33 C LIG 1 -1.385 -0.180 -2.937 0.00 0.00 +0.225 C BRANCH 32 34 ATOM 34 N LIG 1 -2.345 1.999 -2.300 0.00 0.00 -0.267 NA ATOM 35 C LIG 1 -1.692 2.378 -3.550 0.00 0.00 +0.090 C ATOM 36 C LIG 1 -3.620 2.699 -2.153 0.00 0.00 +0.090 C ENDBRANCH 32 34 BRANCH 33 37 ATOM 37 O LIG 1 -1.768 -1.534 -3.190 0.00 0.00 -0.216 OA ATOM 38 H LIG 1 -2.544 -1.494 -3.768 0.00 0.00 +0.000 HD ENDBRANCH 33 37 BRANCH 31 39 ATOM 39 O LIG 1 -3.694 0.788 -0.112 0.00 0.00 -0.219 OA ATOM 40 H LIG 1 -3.743 0.419 0.784 0.00 0.00 +0.000 HD ENDBRANCH 31 39 ENDBRANCH 26 27 ENDBRANCH 14 26 BRANCH 15 41 ATOM 41 C LIG 1 2.466 3.075 -3.312 0.00 0.00 +0.020 C BRANCH 41 42 ATOM 42 C LIG 1 2.872 3.614 -4.675 0.00 0.00 +0.072 C BRANCH 42 43 ATOM 43 N LIG 1 2.820 5.074 -4.738 0.00 0.00 -0.273 NA ATOM 44 C LIG 1 1.429 5.535 -4.847 0.00 0.00 +0.072 C ATOM 45 C LIG 1 1.351 7.070 -4.851 0.00 0.00 +0.016 C ATOM 46 C LIG 1 -0.097 7.539 -4.982 0.00 0.00 +0.001 C ATOM 47 C LIG 1 2.212 7.651 -5.979 0.00 0.00 +0.003 C ATOM 48 C LIG 1 3.643 7.106 -5.900 0.00 0.00 +0.016 C ATOM 49 C LIG 1 4.477 7.610 -7.076 0.00 0.00 +0.001 C ATOM 50 C LIG 1 3.634 5.569 -5.857 0.00 0.00 +0.072 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 15 41 BRANCH 5 51 ATOM 51 C LIG 1 3.393 -3.287 1.552 0.00 0.00 +0.153 C BRANCH 51 52 ATOM 52 O LIG 1 3.093 -4.415 0.755 0.00 0.00 -0.328 OA BRANCH 52 53 ATOM 53 C LIG 1 1.859 -5.017 1.133 0.00 0.00 +0.266 C ATOM 54 O LIG 1 2.050 -5.819 2.296 0.00 0.00 -0.328 OA ATOM 55 C LIG 1 0.844 -6.446 2.735 0.00 0.00 +0.151 C ATOM 56 C LIG 1 1.161 -7.168 4.041 0.00 0.00 +0.035 C ATOM 57 C LIG 1 0.320 -7.402 1.659 0.00 0.00 +0.208 C ATOM 58 C LIG 1 0.129 -6.669 0.330 0.00 0.00 +0.180 C ATOM 59 C LIG 1 1.375 -5.866 -0.042 0.00 0.00 +0.201 C BRANCH 59 60 ATOM 60 O LIG 1 2.401 -6.781 -0.424 0.00 0.00 -0.346 OA ATOM 61 C LIG 1 2.223 -7.229 -1.758 0.00 0.00 +0.174 C ENDBRANCH 59 60 BRANCH 58 62 ATOM 62 O LIG 1 -0.982 -5.779 0.459 0.00 0.00 -0.348 OA ATOM 63 C LIG 1 -1.501 -5.417 -0.810 0.00 0.00 +0.174 C ENDBRANCH 58 62 BRANCH 57 64 ATOM 64 O LIG 1 1.244 -8.467 1.447 0.00 0.00 -0.218 OA ATOM 65 H LIG 1 0.850 -9.045 0.775 0.00 0.00 +0.000 HD ENDBRANCH 57 64 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 5 51 TORSDOF 16 ENDMDL MODEL 771 REMARK Name = DCSD000838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.125 0.590 -1.481 0.00 0.00 +0.195 C ATOM 2 N LIG 1 0.397 1.422 -0.639 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 0.510 0.707 0.528 0.00 0.00 +0.125 C ATOM 4 N LIG 1 0.096 -0.508 0.474 0.00 0.00 -0.256 N ATOM 5 C LIG 1 1.064 1.310 1.767 0.00 0.00 +0.072 C ATOM 6 C LIG 1 -0.388 -0.767 -0.898 0.00 0.00 +0.378 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -1.823 -1.040 -1.015 0.00 0.00 +0.101 N ATOM 8 O LIG 1 -2.614 -0.230 -0.493 0.00 0.00 +0.043 OA ATOM 9 O LIG 1 -2.175 -2.076 -1.614 0.00 0.00 -0.575 OA ENDBRANCH 6 7 BRANCH 4 10 ATOM 10 C LIG 1 0.030 -1.534 1.525 0.00 0.00 +0.138 C BRANCH 10 11 ATOM 11 C LIG 1 1.347 -2.282 1.595 0.00 0.00 +0.175 C BRANCH 11 12 ATOM 12 S LIG 1 1.377 -3.494 2.882 0.00 0.00 -0.008 S ATOM 13 O LIG 1 0.415 -4.530 2.550 0.00 0.00 -0.173 OA ATOM 14 O LIG 1 1.311 -2.801 4.157 0.00 0.00 -0.173 OA BRANCH 12 15 ATOM 15 C LIG 1 3.001 -4.202 2.738 0.00 0.00 +0.151 C ATOM 16 C LIG 1 3.229 -5.281 3.772 0.00 0.00 +0.027 C ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 5 ENDMDL MODEL 772 REMARK Name = DCSD000839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.448 -1.815 0.327 0.00 0.00 +0.161 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.186 -3.530 1.987 0.00 0.00 -0.000 A ATOM 3 C LIG 1 3.527 -2.442 1.183 0.00 0.00 +0.017 A ATOM 4 C LIG 1 4.836 -1.961 1.180 0.00 0.00 +0.057 A ATOM 5 CL LIG 1 5.295 -0.619 0.197 0.00 0.00 -0.083 Cl ATOM 6 C LIG 1 5.804 -2.567 1.981 0.00 0.00 +0.022 A ATOM 7 C LIG 1 5.463 -3.654 2.785 0.00 0.00 +0.059 A ATOM 8 CL LIG 1 6.657 -4.401 3.774 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 4.154 -4.136 2.788 0.00 0.00 +0.011 A ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 O LIG 1 2.023 -2.791 -0.626 0.00 0.00 -0.345 OA BRANCH 10 11 ATOM 11 C LIG 1 2.926 -2.872 -1.717 0.00 0.00 +0.170 C BRANCH 11 12 ATOM 12 C LIG 1 2.434 -3.908 -2.685 0.00 0.00 +0.025 A ATOM 13 C LIG 1 2.519 -5.269 -2.490 0.00 0.00 +0.085 A ATOM 14 CL LIG 1 3.180 -6.113 -1.149 0.00 0.00 -0.075 Cl ATOM 15 S LIG 1 1.858 -6.148 -3.801 0.00 0.00 -0.075 S ATOM 16 C LIG 1 1.455 -4.708 -4.635 0.00 0.00 +0.036 A ATOM 17 C LIG 1 1.817 -3.583 -3.927 0.00 0.00 +0.006 A ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 1 18 ATOM 18 C LIG 1 1.265 -1.355 1.179 0.00 0.00 +0.142 C BRANCH 18 19 ATOM 19 N LIG 1 0.522 -0.322 0.457 0.00 0.00 -0.305 N ATOM 20 C LIG 1 -0.579 -0.611 -0.477 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -0.896 0.805 -0.857 0.00 0.00 +0.119 C ATOM 22 N LIG 1 -0.147 1.682 -0.271 0.00 0.00 -0.222 NA ATOM 23 C LIG 1 0.701 0.946 0.520 0.00 0.00 +0.179 C ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 6 ENDMDL MODEL 773 REMARK Name = DCSD000840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.471 1.802 2.044 0.00 0.00 +0.252 C ATOM 2 O LIG 1 0.492 2.430 1.610 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 -0.784 1.661 3.389 0.00 0.00 -0.192 N ATOM 4 H LIG 1 -1.627 1.160 3.656 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.472 1.102 1.136 0.00 0.00 +0.136 C ATOM 6 C LIG 1 -0.834 0.665 -0.176 0.00 0.00 +0.022 C BRANCH 5 7 ATOM 7 S LIG 1 -2.832 2.269 0.801 0.00 0.00 -0.073 S ATOM 8 H LIG 1 -3.534 1.438 0.021 0.00 0.00 +0.000 HD ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 3 9 ATOM 9 C LIG 1 0.009 2.253 4.440 0.00 0.00 +0.229 C BRANCH 9 10 ATOM 10 C LIG 1 -0.668 1.864 5.744 0.00 0.00 +0.387 C ATOM 11 O LIG 1 -1.048 2.832 6.461 0.00 0.00 -0.244 OA ATOM 12 O LIG 1 -0.756 0.621 5.953 0.00 0.00 -0.244 OA ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 4 ENDMDL MODEL 774 REMARK Name = DCSD000841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.403 2.493 0.214 0.00 0.00 -0.027 S ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.794 0.951 1.007 0.00 0.00 +0.121 C ATOM 3 S LIG 1 1.550 -0.479 0.137 0.00 0.00 -0.027 S BRANCH 2 4 ATOM 4 N LIG 1 2.261 1.030 2.335 0.00 0.00 -0.293 N ATOM 5 C LIG 1 2.469 2.310 3.017 0.00 0.00 +0.113 C ATOM 6 C LIG 1 2.606 -0.133 3.158 0.00 0.00 +0.113 C ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 S LIG 1 -0.587 2.717 0.707 0.00 0.00 -0.027 S BRANCH 7 8 ATOM 8 C LIG 1 -1.384 1.897 -0.653 0.00 0.00 +0.121 C ATOM 9 S LIG 1 -1.137 2.508 -2.211 0.00 0.00 -0.027 S BRANCH 8 10 ATOM 10 N LIG 1 -2.199 0.793 -0.329 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -2.412 0.298 1.034 0.00 0.00 +0.113 C ATOM 12 C LIG 1 -2.939 0.041 -1.345 0.00 0.00 +0.113 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 TORSDOF 5 ENDMDL MODEL 775 REMARK Name = DCSD000842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.183 0.185 -1.809 0.00 0.00 +0.043 C ATOM 2 C LIG 1 2.657 0.009 -1.725 0.00 0.00 +0.123 C ATOM 3 C LIG 1 1.909 1.317 -2.053 0.00 0.00 +0.168 C ATOM 4 C LIG 1 2.330 1.875 -3.418 0.00 0.00 +0.209 C ATOM 5 C LIG 1 3.858 2.029 -3.509 0.00 0.00 +0.168 C ATOM 6 C LIG 1 4.625 0.741 -3.170 0.00 0.00 +0.123 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 6.076 0.952 -3.176 0.00 0.00 -0.130 NA ATOM 8 H LIG 1 6.639 0.311 -2.665 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 6.449 1.589 -3.842 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 2 10 ATOM 10 N LIG 1 2.293 -0.470 -0.390 0.00 0.00 -0.130 NA ATOM 11 H LIG 1 1.358 -0.325 -0.083 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.921 -1.091 0.068 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 4 13 ATOM 13 O LIG 1 1.863 1.013 -4.453 0.00 0.00 -0.218 OA ATOM 14 H LIG 1 2.301 0.159 -4.318 0.00 0.00 +0.000 HD ENDBRANCH 4 13 BRANCH 5 15 ATOM 15 O LIG 1 4.240 2.501 -4.798 0.00 0.00 -0.328 OA BRANCH 15 16 ATOM 16 C LIG 1 4.224 3.919 -4.856 0.00 0.00 +0.253 C ATOM 17 O LIG 1 2.935 4.427 -5.207 0.00 0.00 -0.328 OA ATOM 18 C LIG 1 2.504 4.061 -6.520 0.00 0.00 +0.167 C ATOM 19 C LIG 1 3.476 4.600 -7.573 0.00 0.00 +0.182 C ATOM 20 C LIG 1 4.896 4.115 -7.286 0.00 0.00 +0.060 C ATOM 21 C LIG 1 5.301 4.392 -5.839 0.00 0.00 +0.151 C BRANCH 21 22 ATOM 22 N LIG 1 6.567 3.717 -5.538 0.00 0.00 -0.128 NA ATOM 23 H LIG 1 7.242 3.651 -6.266 0.00 0.00 +0.000 HD ATOM 24 H LIG 1 6.782 3.538 -4.583 0.00 0.00 +0.000 HD ENDBRANCH 21 22 BRANCH 19 25 ATOM 25 O LIG 1 3.488 6.023 -7.575 0.00 0.00 -0.220 OA ATOM 26 H LIG 1 4.105 6.296 -8.273 0.00 0.00 +0.000 HD ENDBRANCH 19 25 BRANCH 18 27 ATOM 27 C LIG 1 1.095 4.618 -6.700 0.00 0.00 +0.141 C BRANCH 27 28 ATOM 28 N LIG 1 0.154 3.773 -6.045 0.00 0.00 -0.129 NA ATOM 29 H LIG 1 -0.749 4.143 -5.766 0.00 0.00 +0.000 HD ATOM 30 H LIG 1 0.296 2.769 -6.039 0.00 0.00 +0.000 HD ENDBRANCH 27 28 ENDBRANCH 18 27 ENDBRANCH 15 16 ENDBRANCH 5 15 BRANCH 3 31 ATOM 31 O LIG 1 0.502 1.075 -2.070 0.00 0.00 -0.327 OA BRANCH 31 32 ATOM 32 C LIG 1 -0.168 1.850 -1.081 0.00 0.00 +0.155 C ATOM 33 O LIG 1 0.084 3.250 -1.232 0.00 0.00 -0.326 OA ATOM 34 C LIG 1 -0.465 3.821 -2.423 0.00 0.00 +0.162 C ATOM 35 C LIG 1 -1.988 3.649 -2.438 0.00 0.00 +0.202 C ATOM 36 C LIG 1 -2.395 2.170 -2.303 0.00 0.00 +0.140 C ATOM 37 C LIG 1 -1.672 1.545 -1.099 0.00 0.00 +0.115 C BRANCH 36 38 ATOM 38 N LIG 1 -2.105 1.408 -3.522 0.00 0.00 -0.127 NA ATOM 39 H LIG 1 -2.016 0.421 -3.442 0.00 0.00 +0.000 HD ATOM 40 H LIG 1 -2.211 1.873 -4.395 0.00 0.00 +0.000 HD ENDBRANCH 36 38 BRANCH 35 41 ATOM 41 O LIG 1 -2.540 4.214 -3.622 0.00 0.00 -0.219 OA ATOM 42 H LIG 1 -3.504 4.135 -3.545 0.00 0.00 +0.000 HD ENDBRANCH 35 41 BRANCH 37 43 ATOM 43 O LIG 1 -2.235 2.072 0.105 0.00 0.00 -0.216 OA ATOM 44 H LIG 1 -3.173 1.831 0.094 0.00 0.00 +0.267 HD ENDBRANCH 37 43 BRANCH 34 45 ATOM 45 C LIG 1 -0.066 5.294 -2.444 0.00 0.00 +0.214 C BRANCH 45 46 ATOM 46 O LIG 1 1.347 5.378 -2.418 0.00 0.00 -0.218 OA ATOM 47 H LIG 1 1.577 6.323 -2.431 0.00 0.00 +0.000 HD ENDBRANCH 45 46 ENDBRANCH 34 45 ENDBRANCH 31 32 ENDBRANCH 3 31 TORSDOF 16 ENDMDL MODEL 776 REMARK Name = DCSD000843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.338 2.577 6.114 0.00 0.00 +0.097 S ATOM 2 O LIG 1 1.558 1.213 5.674 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 2.461 3.435 6.441 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 9 ATOM 4 C LIG 1 -1.391 1.327 8.826 0.00 0.00 -0.003 A ATOM 5 C LIG 1 -1.386 2.361 9.762 0.00 0.00 -0.022 A ATOM 6 C LIG 1 -2.277 2.290 10.956 0.00 0.00 +0.031 C ATOM 7 C LIG 1 -0.547 3.461 9.582 0.00 0.00 -0.003 A ATOM 8 C LIG 1 0.286 3.527 8.465 0.00 0.00 +0.020 A ATOM 9 C LIG 1 0.281 2.494 7.529 0.00 0.00 +0.127 A ATOM 10 C LIG 1 -0.558 1.393 7.709 0.00 0.00 +0.020 A ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 N LIG 1 0.323 3.374 4.994 0.00 0.00 -0.040 N ATOM 12 H LIG 1 0.468 4.384 4.871 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -0.676 2.743 4.186 0.00 0.00 +0.360 C ATOM 14 O LIG 1 -0.927 1.544 4.253 0.00 0.00 -0.247 OA ATOM 15 N LIG 1 -1.308 3.631 3.337 0.00 0.00 -0.186 N ATOM 16 H LIG 1 -1.028 4.605 3.357 0.00 0.00 +0.000 HD BRANCH 15 17 ATOM 17 C LIG 1 -2.346 3.231 2.427 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 C LIG 1 -3.735 3.328 3.050 0.00 0.00 +0.024 C BRANCH 18 19 ATOM 19 C LIG 1 -4.092 4.755 3.473 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -5.503 4.830 4.035 0.00 0.00 +0.000 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 777 REMARK Name = DCSD000844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.338 4.214 4.515 0.00 0.00 +0.174 C ATOM 2 O LIG 1 -3.930 5.291 4.479 0.00 0.00 -0.291 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -3.060 2.155 5.908 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -3.905 3.108 5.341 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -5.283 3.028 5.545 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -5.815 1.994 6.316 0.00 0.00 -0.004 A ATOM 7 C LIG 1 -4.969 1.042 6.884 0.00 0.00 -0.022 A ATOM 8 C LIG 1 -5.537 -0.064 7.708 0.00 0.00 +0.031 C ATOM 9 C LIG 1 -3.591 1.122 6.680 0.00 0.00 -0.004 A ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 C LIG 1 -2.049 3.987 3.723 0.00 0.00 +0.078 C ATOM 11 C LIG 1 -1.633 5.296 3.043 0.00 0.00 +0.010 C BRANCH 10 12 ATOM 12 C LIG 1 -2.277 2.857 2.708 0.00 0.00 +0.080 C BRANCH 12 13 ATOM 13 N LIG 1 -1.087 2.611 1.893 0.00 0.00 -0.272 NA ATOM 14 C LIG 1 -0.105 1.817 2.645 0.00 0.00 +0.072 C ATOM 15 C LIG 1 1.166 1.592 1.825 0.00 0.00 +0.017 C ATOM 16 C LIG 1 0.853 0.942 0.482 0.00 0.00 +0.003 C ATOM 17 C LIG 1 -0.226 1.729 -0.252 0.00 0.00 +0.017 C ATOM 18 C LIG 1 -1.454 1.949 0.634 0.00 0.00 +0.072 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 778 REMARK Name = DCSD000847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 -0.390 2.033 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.002 -0.725 0.810 0.00 0.00 -0.020 A ATOM 3 C LIG 1 -0.001 0.271 -0.303 0.00 0.00 +0.031 C ATOM 4 C LIG 1 -0.595 -1.976 0.608 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -0.563 -2.859 1.685 0.00 0.00 +0.124 A ATOM 6 N LIG 1 -1.024 -4.131 1.866 0.00 0.00 -0.127 N ATOM 7 H LIG 1 -1.512 -4.731 1.213 0.00 0.00 +0.000 HD ATOM 8 N LIG 1 -0.758 -4.588 3.100 0.00 0.00 -0.042 NA ATOM 9 N LIG 1 -0.117 -3.625 3.754 0.00 0.00 -0.127 NA ATOM 10 C LIG 1 0.015 -2.554 2.910 0.00 0.00 +0.124 A ATOM 11 C LIG 1 0.606 -1.296 3.100 0.00 0.00 +0.022 A ENDROOT TORSDOF 0 ENDMDL MODEL 779 REMARK Name = DCSD000848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.719 1.565 0.856 0.00 0.00 +0.177 C ATOM 2 O LIG 1 0.964 1.485 -0.540 0.00 0.00 -0.328 OA ATOM 3 C LIG 1 1.041 0.151 -1.052 0.00 0.00 +0.247 C ATOM 4 O LIG 1 1.013 0.194 -2.491 0.00 0.00 -0.310 OA ATOM 5 C LIG 1 -0.377 0.141 -2.845 0.00 0.00 +0.190 C ATOM 6 O LIG 1 -1.156 -0.168 -1.681 0.00 0.00 -0.329 OA ATOM 7 C LIG 1 -0.819 1.495 -3.384 0.00 0.00 +0.061 C ATOM 8 C LIG 1 -0.570 -0.955 -3.888 0.00 0.00 +0.061 C ATOM 9 C LIG 1 -0.205 -0.663 -0.726 0.00 0.00 +0.201 C ATOM 10 C LIG 1 -0.760 -0.483 0.672 0.00 0.00 +0.179 C ATOM 11 O LIG 1 -0.057 -1.278 1.630 0.00 0.00 -0.332 OA ATOM 12 C LIG 1 -0.314 -0.625 2.884 0.00 0.00 +0.188 C ATOM 13 O LIG 1 -0.681 0.745 2.643 0.00 0.00 -0.332 OA ATOM 14 C LIG 1 0.944 -0.682 3.741 0.00 0.00 +0.061 C ATOM 15 C LIG 1 -1.476 -1.319 3.592 0.00 0.00 +0.061 C ATOM 16 C LIG 1 -0.610 0.918 1.224 0.00 0.00 +0.177 C ENDROOT BRANCH 3 17 ATOM 17 C LIG 1 2.344 -0.521 -0.634 0.00 0.00 +0.234 C BRANCH 17 18 ATOM 18 O LIG 1 3.424 0.322 -0.998 0.00 0.00 -0.204 OA BRANCH 18 19 ATOM 19 S LIG 1 4.962 -0.137 -0.674 0.00 0.00 +0.187 S ATOM 20 O LIG 1 5.247 -1.306 -1.485 0.00 0.00 -0.127 OA ATOM 21 O LIG 1 5.132 -0.194 0.767 0.00 0.00 -0.127 OA BRANCH 19 22 ATOM 22 N LIG 1 5.916 1.156 -1.273 0.00 0.00 +0.063 NA ATOM 23 H LIG 1 5.411 1.968 -1.648 0.00 0.00 +0.000 HD ATOM 24 H LIG 1 6.731 0.901 -1.845 0.00 0.00 +0.000 HD ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 4 ENDMDL MODEL 780 REMARK Name = DCSD000849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.666 -0.462 0.152 0.00 0.00 +0.082 C ATOM 2 C LIG 1 -0.507 0.150 -0.065 0.00 0.00 -0.019 C ATOM 3 C LIG 1 -0.628 1.592 -0.437 0.00 0.00 +0.031 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 0.748 -1.947 0.533 0.00 0.00 +0.388 C ATOM 5 O LIG 1 1.930 -2.369 0.702 0.00 0.00 -0.241 OA ATOM 6 O LIG 1 -0.343 -2.574 0.635 0.00 0.00 -0.241 OA ENDBRANCH 1 4 TORSDOF 1 ENDMDL MODEL 781 REMARK Name = DCSD000850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.403 1.758 0.567 0.00 0.00 +0.103 C ATOM 2 C LIG 1 0.690 2.054 1.882 0.00 0.00 +0.011 C ATOM 3 C LIG 1 0.822 3.527 2.264 0.00 0.00 +0.001 C ATOM 4 C LIG 1 0.330 4.450 1.140 0.00 0.00 +0.000 C ATOM 5 C LIG 1 1.048 4.137 -0.180 0.00 0.00 +0.001 C ATOM 6 C LIG 1 0.914 2.662 -0.558 0.00 0.00 +0.011 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.081 0.327 0.181 0.00 0.00 +0.364 C ATOM 8 O LIG 1 2.085 -0.433 0.083 0.00 0.00 -0.246 OA ATOM 9 O LIG 1 -0.144 0.079 0.006 0.00 0.00 -0.246 OA ENDBRANCH 1 7 BRANCH 4 10 ATOM 10 C LIG 1 0.522 5.916 1.524 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -0.164 6.216 2.854 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.013 6.832 0.425 0.00 0.00 +0.000 C ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 782 REMARK Name = DCSD000851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.062 1.667 0.786 0.00 0.00 +0.335 C ATOM 2 O LIG 1 1.880 1.779 1.995 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.147 0.317 0.091 0.00 0.00 +0.190 C ATOM 4 C LIG 1 3.502 0.151 -0.579 0.00 0.00 +0.033 C BRANCH 3 5 ATOM 5 N LIG 1 1.902 -0.772 1.002 0.00 0.00 -0.121 NA ATOM 6 H LIG 1 1.249 -0.640 1.757 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 2.221 -1.695 0.758 0.00 0.00 +0.000 HD ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 O LIG 1 2.219 2.706 -0.082 0.00 0.00 -0.448 OA BRANCH 8 9 ATOM 9 C LIG 1 2.162 4.014 0.496 0.00 0.00 +0.209 C ATOM 10 C LIG 1 2.353 5.044 -0.596 0.00 0.00 +0.051 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 783 REMARK Name = DCSD000852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.124 0.214 -0.356 0.00 0.00 +0.240 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.171 1.625 -0.999 0.00 0.00 +0.393 C ATOM 3 O LIG 1 1.231 2.404 -0.670 0.00 0.00 -0.243 OA ATOM 4 O LIG 1 3.153 1.845 -1.766 0.00 0.00 -0.243 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 3.330 0.019 0.383 0.00 0.00 -0.213 OA ATOM 6 H LIG 1 3.272 -0.867 0.771 0.00 0.00 +0.404 HD ENDBRANCH 1 5 BRANCH 1 7 ATOM 7 C LIG 1 0.932 -0.003 0.581 0.00 0.00 -0.328 C BRANCH 7 8 ATOM 8 C LIG 1 0.791 -1.369 1.271 0.00 0.00 +0.368 C ATOM 9 O LIG 1 1.651 -2.244 0.978 0.00 0.00 -0.245 OA ATOM 10 O LIG 1 -0.198 -1.450 2.057 0.00 0.00 -0.245 OA ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 1 11 ATOM 11 C LIG 1 2.096 -0.744 -1.560 0.00 0.00 +0.580 C BRANCH 11 12 ATOM 12 C LIG 1 0.716 -0.903 -2.210 0.00 0.00 +0.368 C ATOM 13 O LIG 1 0.225 -2.066 -2.163 0.00 0.00 -0.245 OA ATOM 14 O LIG 1 0.247 0.150 -2.726 0.00 0.00 -0.245 OA ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 784 REMARK Name = DCSD000853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.365 -0.740 -0.357 0.00 0.00 +0.504 C ATOM 2 N LIG 1 1.619 -1.192 0.057 0.00 0.00 +0.132 N ATOM 3 H LIG 1 2.161 -0.709 0.768 0.00 0.00 +0.504 HD ATOM 4 H LIG 1 2.031 -2.029 -0.349 0.00 0.00 +0.132 HD ENDROOT BRANCH 1 5 ATOM 5 N LIG 1 -0.306 -1.469 -1.340 0.00 0.00 +0.132 N ATOM 6 H LIG 1 0.109 -2.307 -1.742 0.00 0.00 +0.132 HD ATOM 7 H LIG 1 -1.222 -1.197 -1.685 0.00 0.00 +0.292 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 -0.210 0.424 0.205 0.00 0.00 -0.213 N ATOM 9 C LIG 1 -1.532 0.887 -0.240 0.00 0.00 +0.142 C BRANCH 8 10 ATOM 10 C LIG 1 0.510 1.183 1.238 0.00 0.00 +0.301 C BRANCH 10 11 ATOM 11 C LIG 1 0.080 0.589 2.569 0.00 0.00 +0.404 C ATOM 12 O LIG 1 -0.469 1.401 3.367 0.00 0.00 -0.242 OA ATOM 13 O LIG 1 0.336 -0.639 2.717 0.00 0.00 -0.242 OA ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 785 REMARK Name = DCSD000855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.473 0.175 -1.191 0.00 0.00 -0.444 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.541 0.992 -1.401 0.00 0.00 +0.342 C ATOM 3 O LIG 1 3.608 2.177 -1.115 0.00 0.00 -0.245 OA BRANCH 2 4 ATOM 4 C LIG 1 4.653 0.245 -2.042 0.00 0.00 +0.082 A ATOM 5 C LIG 1 5.540 0.908 -2.890 0.00 0.00 +0.047 A ATOM 6 C LIG 1 6.586 0.208 -3.491 0.00 0.00 +0.176 A ATOM 7 C LIG 1 6.745 -1.156 -3.244 0.00 0.00 +0.206 A ATOM 8 C LIG 1 5.857 -1.819 -2.397 0.00 0.00 +0.176 A ATOM 9 C LIG 1 4.811 -1.119 -1.796 0.00 0.00 +0.047 A BRANCH 6 10 ATOM 10 O LIG 1 7.446 0.868 -4.316 0.00 0.00 -0.468 OA ATOM 11 C LIG 1 7.108 0.916 -5.700 0.00 0.00 +0.253 C ENDBRANCH 6 10 BRANCH 7 12 ATOM 12 O LIG 1 7.766 -1.841 -3.832 0.00 0.00 -0.465 OA ATOM 13 C LIG 1 9.000 -1.901 -3.120 0.00 0.00 +0.253 C ENDBRANCH 7 12 BRANCH 8 14 ATOM 14 O LIG 1 6.001 -3.151 -2.148 0.00 0.00 -0.468 OA ATOM 15 C LIG 1 5.052 -3.752 -1.270 0.00 0.00 +0.253 C ENDBRANCH 8 14 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 1.338 0.780 -0.579 0.00 0.00 -0.254 C BRANCH 16 17 ATOM 17 C LIG 1 0.195 -0.255 -0.397 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 18 C LIG 1 1.516 -3.549 2.081 0.00 0.00 +0.000 A ATOM 19 C LIG 1 2.056 -2.277 2.266 0.00 0.00 -0.000 A ATOM 20 C LIG 1 1.630 -1.215 1.468 0.00 0.00 +0.385 A ATOM 21 C LIG 1 0.664 -1.426 0.484 0.00 0.00 -0.006 A ATOM 22 C LIG 1 0.124 -2.699 0.298 0.00 0.00 +0.385 A ATOM 23 C LIG 1 0.550 -3.760 1.097 0.00 0.00 -0.000 A ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 N LIG 1 -0.950 0.478 0.180 0.00 0.00 -0.266 NA ATOM 25 C LIG 1 -2.101 -0.409 0.292 0.00 0.00 +0.090 C ATOM 26 C LIG 1 -0.585 1.027 1.480 0.00 0.00 +0.276 C ENDBRANCH 17 24 BRANCH 17 27 ATOM 27 C LIG 1 -0.234 -0.766 -1.804 0.00 0.00 -0.458 C ATOM 28 C LIG 1 -0.720 0.316 -2.766 0.00 0.00 +0.002 C ENDBRANCH 17 27 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 10 ENDMDL MODEL 786 REMARK Name = DCSD000856 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.301 0.173 -0.209 0.00 0.00 +0.057 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.036 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.175 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.206 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.175 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.011 A BRANCH 3 8 ATOM 8 O LIG 1 3.969 -2.187 -0.062 0.00 0.00 -0.468 OA ATOM 9 C LIG 1 3.935 -2.123 -1.486 0.00 0.00 +0.253 C ENDBRANCH 3 8 BRANCH 4 10 ATOM 10 O LIG 1 3.891 -2.233 2.707 0.00 0.00 -0.465 OA ATOM 11 C LIG 1 3.758 -3.621 3.005 0.00 0.00 +0.253 C ENDBRANCH 4 10 BRANCH 5 12 ATOM 12 O LIG 1 1.746 -1.092 4.037 0.00 0.00 -0.468 OA ATOM 13 C LIG 1 0.609 -0.485 4.647 0.00 0.00 +0.253 C ENDBRANCH 5 12 ENDBRANCH 1 7 BRANCH 1 14 ATOM 14 C LIG 1 -1.546 -0.684 -0.317 0.00 0.00 +0.036 A ATOM 15 C LIG 1 -1.768 -1.583 -1.340 0.00 0.00 +0.170 A ATOM 16 N LIG 1 -2.875 -2.348 -1.440 0.00 0.00 -0.193 NA ATOM 17 C LIG 1 -3.775 -2.176 -0.453 0.00 0.00 +0.258 A ATOM 18 N LIG 1 -3.676 -1.335 0.595 0.00 0.00 -0.210 NA ATOM 19 C LIG 1 -2.545 -0.602 0.632 0.00 0.00 +0.101 A BRANCH 15 20 ATOM 20 N LIG 1 -0.777 -1.712 -2.345 0.00 0.00 -0.107 N ATOM 21 H LIG 1 -0.948 -2.323 -3.114 0.00 0.00 +0.000 HD ATOM 22 H LIG 1 0.024 -1.119 -2.310 0.00 0.00 +0.000 HD ENDBRANCH 15 20 BRANCH 17 23 ATOM 23 N LIG 1 -4.947 -2.960 -0.524 0.00 0.00 -0.086 N ATOM 24 H LIG 1 -5.039 -3.630 -1.260 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 -5.619 -2.898 0.212 0.00 0.00 +0.000 HD ENDBRANCH 17 23 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 787 REMARK Name = DCSD000857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.301 0.173 -0.209 0.00 0.00 -0.428 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.175 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.175 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.206 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.175 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.084 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.011 A BRANCH 3 8 ATOM 8 O LIG 1 3.969 -2.187 -0.062 0.00 0.00 -0.468 OA ATOM 9 C LIG 1 3.935 -2.123 -1.486 0.00 0.00 +0.253 C ENDBRANCH 3 8 BRANCH 4 10 ATOM 10 O LIG 1 3.891 -2.233 2.707 0.00 0.00 -0.465 OA ATOM 11 C LIG 1 3.758 -3.621 3.005 0.00 0.00 +0.253 C ENDBRANCH 4 10 BRANCH 5 12 ATOM 12 O LIG 1 1.746 -1.092 4.037 0.00 0.00 -0.468 OA ATOM 13 C LIG 1 0.609 -0.485 4.647 0.00 0.00 +0.253 C ENDBRANCH 5 12 ENDBRANCH 1 7 BRANCH 1 14 ATOM 14 C LIG 1 -1.546 -0.684 -0.317 0.00 0.00 +0.036 A ATOM 15 C LIG 1 -1.768 -1.583 -1.340 0.00 0.00 +0.170 A ATOM 16 N LIG 1 -2.875 -2.348 -1.440 0.00 0.00 -0.193 NA ATOM 17 C LIG 1 -3.775 -2.176 -0.453 0.00 0.00 +0.258 A ATOM 18 N LIG 1 -3.676 -1.335 0.595 0.00 0.00 -0.210 NA ATOM 19 C LIG 1 -2.545 -0.602 0.632 0.00 0.00 +0.495 A BRANCH 15 20 ATOM 20 N LIG 1 -0.777 -1.712 -2.345 0.00 0.00 -0.107 N ATOM 21 H LIG 1 -0.948 -2.323 -3.114 0.00 0.00 +0.000 HD ATOM 22 H LIG 1 0.024 -1.119 -2.310 0.00 0.00 +0.254 HD ENDBRANCH 15 20 BRANCH 17 23 ATOM 23 N LIG 1 -4.947 -2.960 -0.524 0.00 0.00 -0.086 N ATOM 24 H LIG 1 -5.039 -3.630 -1.260 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 -5.619 -2.898 0.212 0.00 0.00 +0.000 HD ENDBRANCH 17 23 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 788 REMARK Name = DCSD000858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.036 3.438 -3.792 0.00 0.00 +0.236 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 1.777 4.507 -3.203 0.00 0.00 -0.213 OA ATOM 3 H LIG 1 2.001 4.221 -2.304 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 0.682 3.890 -5.210 0.00 0.00 +0.346 C ATOM 5 O LIG 1 1.041 4.951 -5.706 0.00 0.00 -0.247 OA BRANCH 4 6 ATOM 6 O LIG 1 -0.083 2.943 -5.831 0.00 0.00 -0.443 OA ATOM 7 C LIG 1 -0.478 3.250 -7.171 0.00 0.00 +0.256 C ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 1 8 ATOM 8 C LIG 1 -0.258 3.230 -2.989 0.00 0.00 +0.151 C BRANCH 8 9 ATOM 9 C LIG 1 -0.002 2.780 -1.568 0.00 0.00 +0.320 C ATOM 10 O LIG 1 0.224 3.547 -0.640 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 O LIG 1 -0.039 1.419 -1.496 0.00 0.00 -0.444 OA ATOM 12 C LIG 1 0.213 0.863 -0.202 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 C LIG 1 1.929 2.190 -3.803 0.00 0.00 +0.151 C BRANCH 13 14 ATOM 14 C LIG 1 2.979 2.234 -4.894 0.00 0.00 +0.320 C ATOM 15 O LIG 1 3.803 3.132 -5.012 0.00 0.00 -0.250 OA BRANCH 14 16 ATOM 16 O LIG 1 2.849 1.151 -5.712 0.00 0.00 -0.444 OA ATOM 17 C LIG 1 3.774 1.087 -6.802 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 9 ENDMDL MODEL 789 REMARK Name = DCSD000859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.240 -1.104 -0.014 0.00 0.00 -0.022 C ATOM 2 C LIG 1 3.670 -2.518 0.280 0.00 0.00 +0.031 C ATOM 3 C LIG 1 4.107 -0.216 -0.539 0.00 0.00 -0.004 C ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 1.021 -0.062 -0.358 0.00 0.00 -0.005 C ATOM 5 C LIG 1 1.859 -0.828 0.355 0.00 0.00 -0.005 C BRANCH 4 6 ATOM 6 C LIG 1 1.399 0.591 -1.600 0.00 0.00 -0.031 C ATOM 7 C LIG 1 0.872 2.035 -1.781 0.00 0.00 +0.018 C ATOM 8 C LIG 1 1.633 2.985 -0.827 0.00 0.00 +0.004 C ATOM 9 C LIG 1 -0.642 2.146 -1.480 0.00 0.00 +0.004 C ATOM 10 C LIG 1 1.055 2.531 -3.241 0.00 0.00 +0.004 C ATOM 11 C LIG 1 2.426 2.190 -3.796 0.00 0.00 +0.005 C ATOM 12 C LIG 1 2.627 0.682 -3.798 0.00 0.00 +0.022 C ATOM 13 C LIG 1 2.174 -0.018 -2.532 0.00 0.00 -0.048 C ATOM 14 C LIG 1 2.695 -1.436 -2.463 0.00 0.00 +0.026 C ENDBRANCH 4 6 ENDBRANCH 1 5 BRANCH 3 15 ATOM 15 C LIG 1 3.869 1.189 -0.815 0.00 0.00 -0.001 C ATOM 16 C LIG 1 4.807 1.994 -1.343 0.00 0.00 -0.005 C BRANCH 16 17 ATOM 17 C LIG 1 4.663 3.419 -1.648 0.00 0.00 -0.026 C ATOM 18 C LIG 1 5.297 3.936 -2.913 0.00 0.00 +0.031 C ATOM 19 C LIG 1 3.990 4.202 -0.778 0.00 0.00 -0.030 C BRANCH 19 20 ATOM 20 C LIG 1 3.339 3.796 0.516 0.00 0.00 +0.038 C BRANCH 20 21 ATOM 21 C LIG 1 3.936 4.567 1.701 0.00 0.00 +0.148 C BRANCH 21 22 ATOM 22 C LIG 1 3.277 4.237 3.045 0.00 0.00 +0.529 C ATOM 23 O LIG 1 3.903 5.016 4.030 0.00 0.00 -0.228 OA ATOM 24 O LIG 1 3.457 2.876 3.329 0.00 0.00 -0.228 OA ATOM 25 O LIG 1 1.913 4.554 2.983 0.00 0.00 -0.228 OA ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 17 ENDBRANCH 3 15 TORSDOF 7 ENDMDL MODEL 790 REMARK Name = DCSD000860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.155 1.232 -1.159 0.00 0.00 +0.109 C ATOM 2 N LIG 1 0.092 1.605 0.052 0.00 0.00 -0.189 NA ATOM 3 C LIG 1 0.232 0.666 1.050 0.00 0.00 +0.371 C ATOM 4 O LIG 1 0.467 0.993 2.215 0.00 0.00 -0.242 OA ATOM 5 N LIG 1 0.101 -0.685 0.725 0.00 0.00 -0.152 N ATOM 6 H LIG 1 0.210 -1.349 1.487 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.161 -1.211 -0.526 0.00 0.00 +0.285 C ATOM 8 O LIG 1 -0.266 -2.415 -0.754 0.00 0.00 -0.265 OA ATOM 9 C LIG 1 -0.310 -0.184 -1.603 0.00 0.00 +0.083 C ENDROOT TORSDOF 0 ENDMDL MODEL 791 REMARK Name = DCSD000862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -7.024 -3.778 5.137 0.00 0.00 -0.001 A ATOM 2 C LIG 1 -6.317 -4.931 5.479 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -4.947 -5.008 5.230 0.00 0.00 -0.003 A ATOM 4 C LIG 1 -4.283 -3.933 4.639 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -4.990 -2.780 4.297 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -6.360 -2.702 4.546 0.00 0.00 -0.000 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -10.710 -4.058 4.635 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -9.335 -4.127 4.410 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -8.445 -3.697 5.394 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -8.930 -3.200 6.604 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -10.305 -3.131 6.829 0.00 0.00 -0.007 A ATOM 12 C LIG 1 -11.195 -3.561 5.844 0.00 0.00 -0.001 A BRANCH 10 13 ATOM 13 C LIG 1 -7.999 -2.726 7.693 0.00 0.00 +0.044 C ATOM 14 N LIG 1 -8.562 -2.877 9.029 0.00 0.00 -0.289 NA ATOM 15 N LIG 1 -8.528 -1.753 9.578 0.00 0.00 -0.218 NA ATOM 16 N LIG 1 -7.995 -0.786 8.703 0.00 0.00 -0.218 NA ATOM 17 N LIG 1 -7.694 -1.302 7.604 0.00 0.00 -0.289 NA ENDBRANCH 10 13 ENDBRANCH 1 9 BRANCH 4 18 ATOM 18 C LIG 1 -2.808 -4.016 4.372 0.00 0.00 +0.121 C BRANCH 18 19 ATOM 19 N LIG 1 -2.021 -3.859 5.593 0.00 0.00 -0.267 N ATOM 20 C LIG 1 -1.105 -4.792 6.091 0.00 0.00 +0.226 C ATOM 21 O LIG 1 -0.459 -4.621 7.128 0.00 0.00 -0.275 OA BRANCH 19 22 ATOM 22 C LIG 1 -2.246 -2.615 6.319 0.00 0.00 +0.179 C BRANCH 22 23 ATOM 23 C LIG 1 -0.965 -1.752 6.374 0.00 0.00 +0.029 C ATOM 24 C LIG 1 -1.236 -0.383 7.010 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -0.317 -1.563 4.998 0.00 0.00 +0.002 C ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C LIG 1 -2.933 -2.865 7.680 0.00 0.00 +0.383 C ATOM 27 O LIG 1 -4.111 -2.412 7.777 0.00 0.00 -0.244 OA ATOM 28 O LIG 1 -2.241 -3.462 8.551 0.00 0.00 -0.244 OA ENDBRANCH 22 26 ENDBRANCH 19 22 BRANCH 20 29 ATOM 29 C LIG 1 -0.931 -6.065 5.273 0.00 0.00 +0.085 C BRANCH 29 30 ATOM 30 C LIG 1 0.087 -7.025 5.890 0.00 0.00 +0.010 C BRANCH 30 31 ATOM 31 C LIG 1 0.266 -8.275 5.028 0.00 0.00 +0.001 C ATOM 32 C LIG 1 1.306 -9.214 5.618 0.00 0.00 +0.000 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 20 29 ENDBRANCH 18 19 ENDBRANCH 4 18 TORSDOF 10 ENDMDL MODEL 792 REMARK Name = DCSD000863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.159 -5.299 -1.056 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -4.751 -6.623 -0.892 0.00 0.00 +0.142 A ATOM 3 C LIG 1 -3.810 -6.947 0.085 0.00 0.00 +0.073 A ATOM 4 C LIG 1 -3.276 -5.946 0.898 0.00 0.00 +0.026 A ATOM 5 C LIG 1 -3.684 -4.622 0.734 0.00 0.00 +0.122 A ATOM 6 C LIG 1 -4.625 -4.299 -0.243 0.00 0.00 +0.023 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.371 -8.322 0.273 0.00 0.00 +0.188 A ATOM 8 N LIG 1 -2.062 -8.433 0.740 0.00 0.00 -0.144 NA ATOM 9 N LIG 1 -1.751 -9.693 0.880 0.00 0.00 -0.209 N ATOM 10 C LIG 1 -0.414 -10.279 1.369 0.00 0.00 +0.141 A ATOM 11 N LIG 1 -0.472 -11.582 1.377 0.00 0.00 -0.233 NA ATOM 12 C LIG 1 -1.771 -11.893 0.924 0.00 0.00 +0.083 A ATOM 13 C LIG 1 -2.143 -13.332 0.824 0.00 0.00 +0.054 C ATOM 14 C LIG 1 -2.520 -10.808 0.633 0.00 0.00 +0.155 A ATOM 15 C LIG 1 -3.882 -10.613 0.145 0.00 0.00 +0.299 A ATOM 16 O LIG 1 -4.635 -11.546 -0.101 0.00 0.00 -0.263 OA ATOM 17 N LIG 1 -4.208 -9.288 -0.002 0.00 0.00 -0.186 NA BRANCH 10 18 ATOM 18 C LIG 1 0.745 -9.444 1.761 0.00 0.00 +0.066 C BRANCH 18 19 ATOM 19 C LIG 1 1.660 -9.165 0.569 0.00 0.00 +0.008 C ATOM 20 C LIG 1 2.886 -8.349 0.952 0.00 0.00 +0.001 C ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 3 7 BRANCH 5 21 ATOM 21 S LIG 1 -3.008 -3.356 1.762 0.00 0.00 +0.063 S ATOM 22 O LIG 1 -2.544 -3.975 2.984 0.00 0.00 -0.153 OA ATOM 23 O LIG 1 -3.954 -2.261 1.793 0.00 0.00 -0.153 OA BRANCH 21 24 ATOM 24 N LIG 1 -1.653 -2.898 0.821 0.00 0.00 -0.153 NA ATOM 25 C LIG 1 -1.963 -2.128 -0.417 0.00 0.00 +0.113 C ATOM 26 C LIG 1 -0.670 -1.557 -1.000 0.00 0.00 +0.091 C ATOM 27 N LIG 1 0.297 -2.628 -1.275 0.00 0.00 -0.270 NA ATOM 28 C LIG 1 0.606 -3.373 -0.046 0.00 0.00 +0.091 C ATOM 29 C LIG 1 -0.662 -3.979 0.555 0.00 0.00 +0.113 C BRANCH 27 30 ATOM 30 C LIG 1 1.518 -2.079 -1.864 0.00 0.00 +0.072 C ATOM 31 C LIG 1 2.483 -3.163 -2.209 0.00 0.00 +0.019 C ENDBRANCH 27 30 ENDBRANCH 21 24 ENDBRANCH 5 21 BRANCH 2 32 ATOM 32 O LIG 1 -5.285 -7.586 -1.696 0.00 0.00 -0.475 OA BRANCH 32 33 ATOM 33 C LIG 1 -5.079 -7.444 -3.099 0.00 0.00 +0.205 C ATOM 34 C LIG 1 -5.023 -8.819 -3.731 0.00 0.00 +0.051 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 8 ENDMDL MODEL 793 REMARK Name = DCSD000864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.439 0.651 -3.072 0.00 0.00 +0.020 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.867 1.262 -3.303 0.00 0.00 +0.098 C BRANCH 2 3 ATOM 3 C LIG 1 2.769 0.221 -4.009 0.00 0.00 -0.006 A ATOM 4 C LIG 1 3.931 -0.231 -3.385 0.00 0.00 +0.037 A ATOM 5 C LIG 1 4.745 -1.168 -4.022 0.00 0.00 +0.172 A ATOM 6 C LIG 1 4.396 -1.652 -5.282 0.00 0.00 +0.172 A ATOM 7 C LIG 1 3.234 -1.200 -5.906 0.00 0.00 +0.040 A ATOM 8 C LIG 1 2.420 -0.263 -5.269 0.00 0.00 +0.000 A BRANCH 5 9 ATOM 9 O LIG 1 5.877 -1.603 -3.402 0.00 0.00 -0.468 OA ATOM 10 C LIG 1 5.757 -2.751 -2.564 0.00 0.00 +0.253 C ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 5.183 -2.568 -5.915 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 4.754 -3.011 -7.201 0.00 0.00 +0.253 C ENDBRANCH 6 11 ENDBRANCH 2 3 BRANCH 2 13 ATOM 13 C LIG 1 1.760 2.557 -4.217 0.00 0.00 +0.017 C ATOM 14 C LIG 1 0.772 3.605 -3.671 0.00 0.00 +0.001 C ATOM 15 C LIG 1 3.106 3.253 -4.487 0.00 0.00 +0.001 C ENDBRANCH 2 13 BRANCH 2 16 ATOM 16 C LIG 1 2.385 1.672 -1.966 0.00 0.00 +0.075 C ATOM 17 N LIG 1 2.777 2.003 -0.924 0.00 0.00 -0.196 NA ENDBRANCH 2 16 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 0.404 -0.629 -2.212 0.00 0.00 +0.019 C BRANCH 18 19 ATOM 19 C LIG 1 -1.001 -1.228 -2.096 0.00 0.00 +0.072 C BRANCH 19 20 ATOM 20 N LIG 1 -1.016 -2.427 -1.266 0.00 0.00 -0.271 NA ATOM 21 C LIG 1 -2.367 -2.692 -0.768 0.00 0.00 +0.090 C BRANCH 20 22 ATOM 22 C LIG 1 -0.516 -3.580 -2.018 0.00 0.00 +0.077 C BRANCH 22 23 ATOM 23 C LIG 1 -0.008 -4.696 -1.108 0.00 0.00 +0.044 C BRANCH 23 24 ATOM 24 C LIG 1 0.534 -5.878 -1.873 0.00 0.00 -0.018 A ATOM 25 C LIG 1 1.884 -5.921 -2.225 0.00 0.00 +0.036 A ATOM 26 C LIG 1 2.385 -7.013 -2.935 0.00 0.00 +0.172 A ATOM 27 C LIG 1 1.536 -8.060 -3.293 0.00 0.00 +0.172 A ATOM 28 C LIG 1 0.187 -8.017 -2.941 0.00 0.00 +0.040 A ATOM 29 C LIG 1 -0.314 -6.926 -2.231 0.00 0.00 -0.001 A BRANCH 26 30 ATOM 30 O LIG 1 3.704 -7.044 -3.272 0.00 0.00 -0.468 OA ATOM 31 C LIG 1 4.067 -6.471 -4.526 0.00 0.00 +0.253 C ENDBRANCH 26 30 BRANCH 27 32 ATOM 32 O LIG 1 2.013 -9.132 -3.986 0.00 0.00 -0.468 OA ATOM 33 C LIG 1 1.080 -10.160 -4.312 0.00 0.00 +0.253 C ENDBRANCH 27 32 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 14 ENDMDL MODEL 794 REMARK Name = DCSD000865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.097 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.245 NA ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.098 A ATOM 4 C LIG 1 0.965 -2.140 4.757 0.00 0.00 +0.056 C ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.205 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.018 A ATOM 7 C LIG 1 2.351 0.901 1.046 0.00 0.00 +0.034 C ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.026 A ENDROOT BRANCH 5 9 ATOM 9 O LIG 1 2.779 -0.297 3.586 0.00 0.00 -0.286 OA ATOM 10 H LIG 1 2.808 -0.771 4.433 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 8 11 ATOM 11 C LIG 1 -0.107 0.142 -0.365 0.00 0.00 +0.173 C BRANCH 11 12 ATOM 12 O LIG 1 -0.551 1.486 -0.218 0.00 0.00 -0.349 OA BRANCH 12 13 ATOM 13 P LIG 1 -0.982 2.329 -1.569 0.00 0.00 -0.013 P ATOM 14 O LIG 1 0.280 2.358 -2.428 0.00 0.00 -0.638 OA ATOM 15 O LIG 1 -2.135 1.533 -2.173 0.00 0.00 -0.577 OA ATOM 16 O LIG 1 -1.390 3.693 -1.022 0.00 0.00 -0.577 OA ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 TORSDOF 4 ENDMDL MODEL 795 REMARK Name = DCSD000867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.681 -4.002 4.632 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.182 -3.097 3.691 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.262 -3.555 2.761 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.846 -4.906 2.767 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.169 -5.152 1.659 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.262 -3.775 1.018 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.044 -3.377 -0.054 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.971 -2.045 -0.464 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.129 -1.135 0.197 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.655 -1.539 1.282 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.335 -5.805 3.700 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.582 -2.861 1.689 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.261 -5.343 4.637 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.281 -6.228 0.679 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.504 -5.822 0.091 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.064 -6.679 -0.830 0.00 0.00 +0.405 C ATOM 17 O LIG 1 -1.542 -7.749 -1.137 0.00 0.00 -0.226 OA ATOM 18 N LIG 1 -3.269 -6.208 -1.364 0.00 0.00 -0.235 N ATOM 19 C LIG 1 -3.844 -4.928 -0.962 0.00 0.00 +0.119 C BRANCH 18 20 ATOM 20 C LIG 1 -4.022 -6.966 -2.353 0.00 0.00 +0.182 C ATOM 21 C LIG 1 -4.094 -6.185 -3.657 0.00 0.00 +0.034 C BRANCH 20 22 ATOM 22 C LIG 1 -5.392 -7.385 -1.793 0.00 0.00 +0.383 C ATOM 23 O LIG 1 -5.436 -7.476 -0.532 0.00 0.00 -0.244 OA ATOM 24 O LIG 1 -6.306 -7.591 -2.639 0.00 0.00 -0.244 OA ENDBRANCH 20 22 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 796 REMARK Name = DCSD000869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.003 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.148 A ATOM 5 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.036 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.016 A ATOM 7 C LIG 1 5.255 -4.665 -1.106 0.00 0.00 +0.034 C ATOM 8 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.144 A ATOM 9 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.037 A ATOM 10 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.003 A ATOM 11 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 4 12 ATOM 12 O LIG 1 0.930 -6.027 0.624 0.00 0.00 -0.424 OA BRANCH 12 13 ATOM 13 C LIG 1 0.180 -6.641 -0.390 0.00 0.00 +0.322 C ATOM 14 O LIG 1 0.190 -6.337 -1.575 0.00 0.00 -0.250 OA ATOM 15 C LIG 1 -0.656 -7.744 0.191 0.00 0.00 +0.122 C ENDBRANCH 12 13 ENDBRANCH 4 12 BRANCH 8 16 ATOM 16 O LIG 1 4.276 -2.023 -1.178 0.00 0.00 -0.424 OA BRANCH 16 17 ATOM 17 C LIG 1 4.211 -1.810 -2.562 0.00 0.00 +0.322 C ATOM 18 O LIG 1 3.483 -2.401 -3.348 0.00 0.00 -0.250 OA ATOM 19 C LIG 1 5.182 -0.736 -2.956 0.00 0.00 +0.122 C ENDBRANCH 16 17 ENDBRANCH 8 16 TORSDOF 4 ENDMDL MODEL 797 REMARK Name = DCSD000870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.054 -0.529 1.458 0.00 0.00 +0.097 A ATOM 2 C LIG 1 -1.459 -1.331 0.431 0.00 0.00 +0.345 A ATOM 3 O LIG 1 -0.820 -1.177 -0.824 0.00 0.00 -0.421 OA ATOM 4 C LIG 1 0.176 -0.267 -1.028 0.00 0.00 +0.152 A ATOM 5 C LIG 1 0.638 0.579 -0.036 0.00 0.00 +0.073 A ATOM 6 C LIG 1 1.662 1.493 -0.301 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.220 1.551 -1.579 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.755 0.700 -2.581 0.00 0.00 +0.003 A ATOM 9 C LIG 1 0.733 -0.209 -2.307 0.00 0.00 +0.038 A ATOM 10 O LIG 1 -2.373 -2.205 0.529 0.00 0.00 -0.245 OA ATOM 11 C LIG 1 0.028 0.485 1.287 0.00 0.00 +0.201 A ATOM 12 O LIG 1 0.398 1.211 2.202 0.00 0.00 -0.287 OA ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 -1.630 -0.565 2.855 0.00 0.00 +0.061 C BRANCH 13 17 ATOM 14 C LIG 1 1.385 -1.667 5.729 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.284 -0.909 6.128 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -0.692 -0.552 5.198 0.00 0.00 -0.004 A ATOM 17 C LIG 1 -0.568 -0.954 3.868 0.00 0.00 -0.018 A ATOM 18 C LIG 1 0.533 -1.712 3.469 0.00 0.00 -0.004 A ATOM 19 C LIG 1 1.509 -2.069 4.399 0.00 0.00 -0.000 A ENDBRANCH 13 17 BRANCH 13 20 ATOM 20 C LIG 1 -2.316 0.772 3.187 0.00 0.00 +0.073 C BRANCH 20 21 ATOM 21 C LIG 1 -3.368 1.184 2.166 0.00 0.00 +0.152 C ATOM 22 O LIG 1 -3.122 1.919 1.210 0.00 0.00 -0.296 OA ATOM 23 C LIG 1 -4.766 0.679 2.413 0.00 0.00 +0.072 C ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 798 REMARK Name = DCSD000871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.102 -1.441 0.253 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.032 -1.416 1.290 0.00 0.00 +0.000 A ATOM 3 O LIG 1 0.951 -0.459 1.163 0.00 0.00 +0.000 OA ATOM 4 C LIG 1 0.937 0.448 0.098 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -0.065 0.420 -0.868 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.026 1.383 -1.895 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.069 2.317 -1.935 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.050 2.311 -0.950 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.986 1.373 0.073 0.00 0.00 +0.000 A ATOM 10 O LIG 1 -0.015 -2.210 2.227 0.00 0.00 +0.000 OA ATOM 11 C LIG 1 -1.177 -0.591 -0.806 0.00 0.00 +0.000 A ATOM 12 O LIG 1 -2.072 -0.586 -1.705 0.00 0.00 -1.000 OA ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 -2.122 -2.536 0.501 0.00 0.00 +0.000 C BRANCH 13 17 ATOM 14 C LIG 1 -0.260 -6.416 0.335 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -1.423 -6.232 1.083 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.026 -4.975 1.136 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -1.466 -3.903 0.443 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -0.302 -4.087 -0.305 0.00 0.00 +0.000 A ATOM 19 C LIG 1 0.300 -5.343 -0.358 0.00 0.00 +0.000 A ENDBRANCH 13 17 BRANCH 13 20 ATOM 20 C LIG 1 -2.866 -2.278 1.821 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 -3.506 -0.898 1.893 0.00 0.00 +0.000 C ATOM 22 O LIG 1 -2.945 0.074 2.395 0.00 0.00 +0.000 OA ATOM 23 C LIG 1 -4.909 -0.789 1.354 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 799 REMARK Name = DCSD000872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C6 T A 1 -1.254 -3.647 2.716 0.00 0.00 +0.082 C ATOM 2 N1 T A 1 -0.710 -2.889 1.835 0.00 0.00 -0.256 N ATOM 3 C2 T A 1 -1.228 -2.965 0.342 0.00 0.00 +0.354 C ATOM 4 O2 T A 1 -0.636 -2.254 -0.460 0.00 0.00 -0.244 OA ATOM 5 N3 T A 1 -2.292 -3.787 0.056 0.00 0.00 -0.153 N ATOM 6 H3 T A 1 -2.630 -3.804 -0.902 0.00 0.00 +0.000 HD ATOM 7 C4 T A 1 -2.933 -4.590 0.974 0.00 0.00 +0.280 C ATOM 8 O4 T A 1 -3.934 -5.251 0.694 0.00 0.00 -0.265 OA ATOM 9 C5 T A 1 -2.308 -4.647 2.350 0.00 0.00 +0.053 C ATOM 10 C5M T A 1 -1.730 -6.045 2.574 0.00 0.00 +0.038 C ENDROOT BRANCH 2 11 ATOM 11 C1* T A 1 0.363 -1.918 2.116 0.00 0.00 +0.211 C ATOM 12 O4* T A 1 0.384 -1.316 3.421 0.00 0.00 -0.333 OA ATOM 13 C4* T A 1 1.526 -1.803 4.152 0.00 0.00 +0.180 C ATOM 14 C3* T A 1 2.090 -2.962 3.341 0.00 0.00 +0.186 C ATOM 15 C2* T A 1 1.712 -2.597 1.924 0.00 0.00 +0.089 C BRANCH 14 16 ATOM 16 O3* T A 1 1.414 -4.166 3.694 0.00 0.00 -0.220 OA ATOM 17 H3* T A 1 1.709 -4.843 3.065 0.00 0.00 +0.000 HD ENDBRANCH 14 16 BRANCH 13 18 ATOM 18 C5* T A 1 1.055 -2.221 5.539 0.00 0.00 +0.214 C BRANCH 18 19 ATOM 19 O5* T A 1 0.561 -1.077 6.213 0.00 0.00 -0.218 OA ATOM 20 H5* T A 1 0.268 -1.369 7.092 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 2 11 TORSDOF 4 ENDMDL MODEL 800 REMARK Name = DCSD000873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.043 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.018 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.097 A ATOM 5 CL LIG 1 1.772 -1.119 4.400 0.00 0.00 -0.079 Cl ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.206 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.043 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.045 -2.228 -0.095 0.00 0.00 +0.234 C ATOM 9 O LIG 1 4.140 -2.242 -1.325 0.00 0.00 -0.283 OA ENDBRANCH 2 8 BRANCH 6 10 ATOM 10 O LIG 1 -0.302 0.084 2.587 0.00 0.00 -0.286 OA ATOM 11 H LIG 1 -0.922 0.446 1.935 0.00 0.00 +0.000 HD ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 801 REMARK Name = DCSD000874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.890 1.962 -1.474 0.00 0.00 +0.201 C ATOM 2 N LIG 1 1.391 1.583 -0.230 0.00 0.00 -0.216 NA ATOM 3 C LIG 1 0.650 0.583 0.112 0.00 0.00 +0.176 C ATOM 4 C LIG 1 0.706 -0.231 1.330 0.00 0.00 +0.304 C ATOM 5 O LIG 1 1.531 -0.008 2.195 0.00 0.00 -0.263 OA ATOM 6 N LIG 1 -0.281 -1.201 1.279 0.00 0.00 -0.150 N ATOM 7 H LIG 1 -0.343 -1.834 2.072 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -1.216 -1.408 0.234 0.00 0.00 +0.373 C ATOM 9 O LIG 1 -2.037 -2.322 0.341 0.00 0.00 -0.242 OA ATOM 10 N LIG 1 -1.198 -0.585 -0.890 0.00 0.00 -0.170 NA ATOM 11 C LIG 1 -0.322 0.355 -0.955 0.00 0.00 +0.191 C ATOM 12 N LIG 1 -0.113 1.273 -1.942 0.00 0.00 -0.203 NA ENDROOT TORSDOF 0 ENDMDL MODEL 802 REMARK Name = DCSD000875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.590 1.307 3.454 0.00 0.00 +0.279 A ATOM 2 N LIG 1 -4.992 1.318 2.722 0.00 0.00 -0.301 N ATOM 3 C LIG 1 -5.523 2.437 3.077 0.00 0.00 +0.153 A ATOM 4 C LIG 1 -6.857 2.973 2.676 0.00 0.00 +0.283 A ATOM 5 O LIG 1 -7.634 2.430 1.921 0.00 0.00 -0.265 OA ATOM 6 N LIG 1 -7.247 4.352 3.287 0.00 0.00 -0.245 N ATOM 7 C LIG 1 -8.491 5.032 2.971 0.00 0.00 +0.247 C ATOM 8 C LIG 1 -6.150 4.987 4.204 0.00 0.00 +0.335 A ATOM 9 O LIG 1 -6.371 6.083 4.692 0.00 0.00 -0.246 OA ATOM 10 N LIG 1 -4.751 4.282 4.534 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -3.849 5.026 5.429 0.00 0.00 +0.305 C ATOM 12 C LIG 1 -4.532 3.128 3.993 0.00 0.00 +0.170 A ATOM 13 N LIG 1 -3.386 2.370 4.165 0.00 0.00 -0.206 NA ENDROOT BRANCH 2 14 ATOM 14 C LIG 1 -5.375 0.193 1.886 0.00 0.00 -0.339 C BRANCH 14 15 ATOM 15 C LIG 1 -4.885 0.352 0.442 0.00 0.00 +0.296 C BRANCH 15 16 ATOM 16 O LIG 1 -3.496 0.011 0.412 0.00 0.00 -0.220 OA ATOM 17 H LIG 1 -3.053 0.627 1.012 0.00 0.00 +0.000 HD ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 -5.626 -0.567 -0.527 0.00 0.00 +0.107 C BRANCH 18 19 ATOM 19 N LIG 1 -7.067 -0.286 -0.456 0.00 0.00 -0.267 NA ATOM 20 C LIG 1 -7.382 0.923 -1.210 0.00 0.00 +0.090 C BRANCH 19 21 ATOM 21 C LIG 1 -7.829 -1.424 -0.962 0.00 0.00 +0.108 C BRANCH 21 22 ATOM 22 C LIG 1 -7.911 -2.498 0.108 0.00 0.00 +0.199 C BRANCH 22 23 ATOM 23 O LIG 1 -8.684 -3.589 -0.376 0.00 0.00 -0.219 OA ATOM 24 H LIG 1 -8.711 -4.249 0.335 0.00 0.00 +0.000 HD ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 2 14 TORSDOF 8 ENDMDL MODEL 803 REMARK Name = DCSD000876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 2.402 -0.376 -2.260 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 2.037 0.198 -3.281 0.00 0.00 -0.225 OA ATOM 3 N ALA A 1 1.573 -0.950 -1.319 0.00 0.00 -0.159 N ATOM 4 H ALA A 1 2.001 -1.397 -0.514 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 CA ALA A 1 0.132 -0.950 -1.413 0.00 0.00 +0.201 C ATOM 6 CB ALA A 1 -0.427 0.326 -0.803 0.00 0.00 +0.036 C BRANCH 5 7 ATOM 7 C ALA A 1 -0.455 -2.242 -0.820 0.00 0.00 +0.384 C ATOM 8 OXT ALA A 1 0.335 -3.231 -0.835 0.00 0.00 -0.244 OA ATOM 9 O ALA A 1 -1.640 -2.176 -0.391 0.00 0.00 -0.244 OA ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 10 ATOM 10 O UNK A 0 3.706 -0.541 -1.887 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C UNK A 0 4.685 0.008 -2.777 0.00 0.00 +0.237 C BRANCH 11 15 ATOM 12 C UNK A 0 8.599 -0.754 -1.196 0.00 0.00 +0.000 A ATOM 13 C UNK A 0 8.003 -1.676 -2.055 0.00 0.00 -0.000 A ATOM 14 C UNK A 0 6.730 -1.428 -2.569 0.00 0.00 -0.001 A ATOM 15 C UNK A 0 6.054 -0.258 -2.224 0.00 0.00 +0.021 A ATOM 16 C UNK A 0 6.651 0.664 -1.364 0.00 0.00 -0.001 A ATOM 17 C UNK A 0 7.924 0.416 -0.850 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 804 REMARK Name = DCSD000878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB PHE A 1 1.755 -1.101 4.166 0.00 0.00 +0.057 C ENDROOT BRANCH 1 5 ATOM 2 CZ PHE A 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 CE2 PHE A 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 4 CD2 PHE A 1 2.878 -1.652 2.002 0.00 0.00 -0.004 A ATOM 5 CG PHE A 1 1.800 -1.079 2.676 0.00 0.00 -0.020 A ATOM 6 CD1 PHE A 1 0.764 -0.484 1.955 0.00 0.00 -0.004 A ATOM 7 CE1 PHE A 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CA PHE A 1 2.417 0.123 4.810 0.00 0.00 +0.199 C BRANCH 8 9 ATOM 9 N PHE A 1 2.285 0.033 6.287 0.00 0.00 -0.120 NA ATOM 10 H1 PHE A 1 2.940 0.537 6.823 0.00 0.00 +0.000 HD ATOM 11 H2 PHE A 1 1.446 -0.349 6.635 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C PHE A 1 3.930 0.270 4.601 0.00 0.00 +0.382 C ATOM 13 OXT PHE A 1 4.323 1.367 4.115 0.00 0.00 -0.244 OA ATOM 14 O PHE A 1 4.608 -0.743 4.940 0.00 0.00 -0.244 OA ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 805 REMARK Name = DCSD000881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.833 -1.408 4.949 0.00 0.00 +0.504 C ATOM 2 N LIG 1 3.924 -2.162 4.500 0.00 0.00 +0.133 N ATOM 3 H LIG 1 4.681 -2.408 5.133 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 3.972 -2.543 3.560 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 N LIG 1 1.756 -1.100 4.087 0.00 0.00 -0.063 N ATOM 6 H LIG 1 0.817 -1.141 4.503 0.00 0.00 +0.000 HD BRANCH 5 10 ATOM 7 C LIG 1 2.027 -0.311 -0.031 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.873 -0.891 0.493 0.00 0.00 +0.003 A ATOM 9 C LIG 1 0.782 -1.153 1.860 0.00 0.00 +0.037 A ATOM 10 C LIG 1 1.847 -0.835 2.703 0.00 0.00 +0.159 A ATOM 11 C LIG 1 3.002 -0.255 2.179 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.092 0.007 0.811 0.00 0.00 +0.003 A ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 1 13 ATOM 13 N LIG 1 2.825 -1.069 6.315 0.00 0.00 -0.063 N ATOM 14 H LIG 1 3.632 -1.355 6.869 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 1.773 -0.392 7.011 0.00 0.00 +0.159 A ATOM 16 C LIG 1 1.559 -0.643 8.366 0.00 0.00 +0.037 A ATOM 17 C LIG 1 0.534 0.017 9.044 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -0.276 0.928 8.367 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -0.062 1.180 7.012 0.00 0.00 +0.003 A ATOM 20 C LIG 1 0.963 0.519 6.334 0.00 0.00 +0.037 A ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 806 REMARK Name = DCSD000882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.161 1.196 -1.155 0.00 0.00 +0.082 C ATOM 2 C LIG 1 3.576 1.639 -1.540 0.00 0.00 +0.075 C ATOM 3 C LIG 1 4.597 0.754 -1.598 0.00 0.00 +0.080 C ATOM 4 N LIG 1 4.375 -0.571 -1.257 0.00 0.00 -0.219 N ATOM 5 H LIG 1 5.165 -1.205 -1.303 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 3.181 -1.069 -0.762 0.00 0.00 +0.051 C ATOM 7 C LIG 1 3.215 -2.519 -0.363 0.00 0.00 +0.049 C ATOM 8 C LIG 1 2.104 -0.256 -0.670 0.00 0.00 +0.073 C ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 1.765 3.009 2.135 0.00 0.00 -0.000 A ATOM 10 C LIG 1 2.253 2.172 1.131 0.00 0.00 -0.003 A ATOM 11 C LIG 1 1.605 2.110 -0.102 0.00 0.00 -0.003 A ATOM 12 C LIG 1 0.468 2.885 -0.332 0.00 0.00 +0.054 A ATOM 13 CL LIG 1 -0.360 2.836 -1.846 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 -0.020 3.722 0.671 0.00 0.00 +0.011 A ATOM 15 C LIG 1 0.628 3.784 1.905 0.00 0.00 +0.001 A ENDBRANCH 1 11 BRANCH 2 16 ATOM 16 C LIG 1 3.772 3.077 -1.788 0.00 0.00 +0.339 C ATOM 17 O LIG 1 4.515 3.776 -1.124 0.00 0.00 -0.245 OA BRANCH 16 18 ATOM 18 O LIG 1 3.001 3.437 -2.843 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 3.083 4.818 -3.210 0.00 0.00 +0.209 C ATOM 20 C LIG 1 2.175 5.068 -4.395 0.00 0.00 +0.051 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 2 16 BRANCH 8 21 ATOM 21 C LIG 1 0.840 -0.697 -0.059 0.00 0.00 +0.339 C ATOM 22 O LIG 1 0.749 -1.070 1.096 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 O LIG 1 -0.141 -0.605 -0.990 0.00 0.00 -0.442 OA ATOM 24 C LIG 1 -1.441 -1.001 -0.543 0.00 0.00 +0.256 C ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 3 25 ATOM 25 C LIG 1 6.008 1.075 -2.012 0.00 0.00 +0.185 C BRANCH 25 26 ATOM 26 O LIG 1 6.892 0.769 -0.953 0.00 0.00 -0.342 OA BRANCH 26 27 ATOM 27 C LIG 1 8.245 1.056 -1.294 0.00 0.00 +0.204 C BRANCH 27 28 ATOM 28 C LIG 1 9.148 0.675 -0.121 0.00 0.00 +0.266 C BRANCH 28 29 ATOM 29 O LIG 1 9.298 -0.750 -0.110 0.00 0.00 -0.329 OA BRANCH 29 30 ATOM 30 C LIG 1 9.648 -1.250 1.175 0.00 0.00 +0.145 C ATOM 31 C LIG 1 9.786 -2.755 1.098 0.00 0.00 +0.035 C ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 O LIG 1 10.392 1.384 -0.158 0.00 0.00 -0.329 OA BRANCH 32 33 ATOM 33 C LIG 1 11.194 1.125 -1.303 0.00 0.00 +0.145 C ATOM 34 C LIG 1 12.468 1.937 -1.207 0.00 0.00 +0.035 C ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 14 ENDMDL MODEL 807 REMARK Name = DCSD000884 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.041 -0.376 -0.366 0.00 0.00 +0.248 C ATOM 2 O LIG 1 2.057 -0.716 -0.954 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 -0.101 0.145 -0.918 0.00 0.00 -0.145 N ATOM 4 H LIG 1 -0.210 0.302 -1.914 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -1.082 0.434 -0.005 0.00 0.00 +0.248 C ATOM 6 O LIG 1 -2.187 0.903 -0.233 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -0.567 0.074 1.358 0.00 0.00 +0.097 C ATOM 8 C LIG 1 0.838 -0.465 1.119 0.00 0.00 +0.097 C ENDROOT TORSDOF 0 ENDMDL MODEL 808 REMARK Name = DCSD000885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.416 -2.643 3.697 0.00 0.00 +0.187 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.140 -1.404 4.316 0.00 0.00 +0.374 C ATOM 3 O LIG 1 -1.852 -0.284 3.802 0.00 0.00 -0.245 OA ATOM 4 O LIG 1 -2.962 -1.654 5.244 0.00 0.00 -0.245 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.084 -2.867 4.476 0.00 0.00 +0.374 C ATOM 6 O LIG 1 -0.153 -3.628 5.482 0.00 0.00 -0.245 OA ATOM 7 O LIG 1 0.924 -2.249 4.023 0.00 0.00 -0.245 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -2.286 -3.905 3.953 0.00 0.00 +0.022 C BRANCH 8 9 ATOM 9 C LIG 1 -1.693 -5.223 3.433 0.00 0.00 +0.001 C ATOM 10 C LIG 1 -2.586 -6.404 3.783 0.00 0.00 +0.000 C ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 C LIG 1 -1.268 -2.393 2.179 0.00 0.00 +0.022 C BRANCH 11 12 ATOM 12 C LIG 1 -2.579 -2.249 1.390 0.00 0.00 +0.001 C ATOM 13 C LIG 1 -2.309 -2.077 -0.099 0.00 0.00 +0.000 C ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 809 REMARK Name = DCSD000886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.030 A ATOM 6 I LIG 1 -0.842 0.371 2.958 0.00 0.00 -0.043 I ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.040 -2.227 -0.090 0.00 0.00 +0.000 A ATOM 9 C LIG 1 5.300 -2.250 0.507 0.00 0.00 +0.000 A ATOM 10 C LIG 1 6.379 -2.823 -0.166 0.00 0.00 +0.006 A ATOM 11 C LIG 1 6.198 -3.373 -1.435 0.00 0.00 +0.030 A ATOM 12 I LIG 1 7.805 -4.229 -2.436 0.00 0.00 -0.043 I ATOM 13 C LIG 1 4.937 -3.350 -2.031 0.00 0.00 +0.006 A ATOM 14 C LIG 1 3.858 -2.776 -1.359 0.00 0.00 +0.000 A ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 810 REMARK Name = DCSD000887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.825 -1.825 -2.685 0.00 0.00 -0.179 N ATOM 2 N LIG 1 1.699 -2.642 -2.423 0.00 0.00 -0.179 N ATOM 3 C LIG 1 1.067 -2.244 -1.235 0.00 0.00 +0.254 C ATOM 4 O LIG 1 0.090 -2.712 -0.669 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 1.763 -0.978 -0.793 0.00 0.00 +0.161 C ATOM 6 C LIG 1 2.851 -0.728 -1.810 0.00 0.00 +0.254 C ATOM 7 O LIG 1 3.627 0.215 -1.753 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 6.226 -3.086 -4.838 0.00 0.00 +0.000 A ATOM 9 C LIG 1 5.256 -4.014 -4.459 0.00 0.00 +0.001 A ATOM 10 C LIG 1 4.131 -3.597 -3.747 0.00 0.00 +0.017 A ATOM 11 C LIG 1 3.976 -2.252 -3.413 0.00 0.00 +0.073 A ATOM 12 C LIG 1 4.946 -1.323 -3.792 0.00 0.00 +0.017 A ATOM 13 C LIG 1 6.071 -1.740 -4.504 0.00 0.00 +0.001 A ENDBRANCH 1 11 BRANCH 2 14 ATOM 14 C LIG 1 1.038 -3.439 -3.407 0.00 0.00 +0.073 A ATOM 15 C LIG 1 0.871 -2.950 -4.703 0.00 0.00 +0.017 A ATOM 16 C LIG 1 0.226 -3.728 -5.664 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -0.251 -4.996 -5.330 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -0.084 -5.484 -4.034 0.00 0.00 +0.001 A ATOM 19 C LIG 1 0.561 -4.706 -3.073 0.00 0.00 +0.017 A ENDBRANCH 2 14 BRANCH 5 20 ATOM 20 C LIG 1 0.799 0.192 -0.724 0.00 0.00 +0.044 C BRANCH 20 21 ATOM 21 C LIG 1 0.194 0.576 -2.046 0.00 0.00 -0.034 C ATOM 22 C LIG 1 -1.113 0.665 -2.356 0.00 0.00 -0.048 C ATOM 23 C LIG 1 -2.166 0.378 -1.319 0.00 0.00 +0.026 C ATOM 24 C LIG 1 -1.655 1.056 -3.702 0.00 0.00 +0.026 C ENDBRANCH 20 21 ENDBRANCH 5 20 TORSDOF 4 ENDMDL MODEL 811 REMARK Name = DCSD000888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.101 4.118 0.00 0.00 +0.131 A ATOM 2 N LIG 1 0.935 -0.281 4.781 0.00 0.00 -0.077 NA ATOM 3 O LIG 1 1.149 -0.566 6.124 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 2.086 -1.543 6.231 0.00 0.00 +0.161 A ATOM 5 C LIG 1 2.434 -1.968 7.593 0.00 0.00 +0.076 C ATOM 6 C LIG 1 2.505 -1.919 4.982 0.00 0.00 +0.133 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.734 -0.209 0.624 0.00 0.00 +0.011 A ATOM 9 C LIG 1 2.691 -0.230 2.018 0.00 0.00 +0.060 A ATOM 10 CL LIG 1 3.769 0.822 2.871 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 12 C LIG 1 0.952 -1.906 1.939 0.00 0.00 +0.060 A ATOM 13 CL LIG 1 -0.177 -2.981 2.692 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 0.995 -1.884 0.545 0.00 0.00 +0.011 A ENDBRANCH 1 11 BRANCH 6 15 ATOM 15 C LIG 1 3.537 -2.974 4.631 0.00 0.00 +0.392 C ATOM 16 O LIG 1 3.771 -3.161 3.401 0.00 0.00 -0.240 OA ATOM 17 O LIG 1 4.083 -3.586 5.596 0.00 0.00 -0.240 OA ENDBRANCH 6 15 TORSDOF 2 ENDMDL MODEL 812 REMARK Name = DCSD000889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.477 -0.955 0.206 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -1.770 -0.979 0.755 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -2.403 -2.193 1.029 0.00 0.00 +0.076 A ATOM 4 CL LIG 1 -3.985 -2.203 1.702 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 -1.717 -3.361 0.743 0.00 0.00 +0.102 A ATOM 6 N LIG 1 -2.208 -4.653 0.958 0.00 0.00 -0.201 N ATOM 7 H LIG 1 -3.128 -4.824 1.350 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -1.354 -5.684 0.599 0.00 0.00 +0.311 A ATOM 9 S LIG 1 0.156 -4.994 -0.046 0.00 0.00 -0.024 S ATOM 10 O LIG 1 -1.554 -6.885 0.689 0.00 0.00 -0.258 OA ATOM 11 C LIG 1 -0.435 -3.342 0.199 0.00 0.00 +0.052 A ATOM 12 C LIG 1 0.201 -2.143 -0.077 0.00 0.00 +0.008 A ENDROOT TORSDOF 0 ENDMDL MODEL 813 REMARK Name = DCSD000890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.321 2.040 0.691 0.00 0.00 +0.119 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.557 3.279 0.969 0.00 0.00 +0.365 C ATOM 3 O LIG 1 0.302 3.867 2.059 0.00 0.00 -0.246 OA ATOM 4 O LIG 1 1.417 3.561 0.088 0.00 0.00 -0.246 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.550 0.782 0.539 0.00 0.00 +0.038 C BRANCH 5 9 ATOM 6 C LIG 1 1.784 -0.848 4.322 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.593 -1.273 3.735 0.00 0.00 -0.000 A ATOM 8 C LIG 1 0.193 -0.744 2.507 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.984 0.210 1.868 0.00 0.00 -0.022 A ATOM 10 C LIG 1 2.176 0.635 2.455 0.00 0.00 -0.004 A ATOM 11 C LIG 1 2.576 0.106 3.682 0.00 0.00 -0.000 A ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 -1.109 2.338 -0.589 0.00 0.00 +0.126 C BRANCH 12 13 ATOM 13 C LIG 1 -2.410 1.547 -0.787 0.00 0.00 +0.365 C ATOM 14 O LIG 1 -2.686 0.759 0.163 0.00 0.00 -0.246 OA ATOM 15 O LIG 1 -3.040 1.758 -1.859 0.00 0.00 -0.246 OA ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 5 ENDMDL MODEL 814 REMARK Name = DCSD000891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.208 -2.424 -1.043 0.00 0.00 +0.187 C ATOM 2 C LIG 1 0.377 -1.225 -1.817 0.00 0.00 +0.022 C ATOM 3 C LIG 1 0.774 -0.633 -0.449 0.00 0.00 +0.002 C ATOM 4 C LIG 1 0.784 -2.079 0.088 0.00 0.00 +0.022 C ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.645 -2.296 -0.678 0.00 0.00 +0.374 C ATOM 6 O LIG 1 -1.937 -2.711 0.479 0.00 0.00 -0.245 OA ATOM 7 O LIG 1 -2.384 -1.791 -1.567 0.00 0.00 -0.245 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.003 -3.756 -1.684 0.00 0.00 +0.374 C ATOM 9 O LIG 1 -0.150 -3.768 -2.938 0.00 0.00 -0.245 OA ATOM 10 O LIG 1 0.289 -4.696 -0.893 0.00 0.00 -0.245 OA ENDBRANCH 1 8 TORSDOF 2 ENDMDL MODEL 815 REMARK Name = DCSD000892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.028 0.180 -0.439 0.00 0.00 +0.219 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 4.219 1.734 3.587 0.00 0.00 +0.000 A ATOM 3 C LIG 1 5.312 1.055 3.050 0.00 0.00 -0.000 A ATOM 4 C LIG 1 5.250 0.553 1.750 0.00 0.00 -0.001 A ATOM 5 C LIG 1 4.095 0.731 0.987 0.00 0.00 +0.016 A ATOM 6 C LIG 1 3.003 1.411 1.525 0.00 0.00 -0.001 A ATOM 7 C LIG 1 3.064 1.912 2.825 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 4.525 1.217 -1.449 0.00 0.00 +0.016 A ATOM 9 C LIG 1 3.627 2.118 -2.021 0.00 0.00 -0.001 A ATOM 10 C LIG 1 4.080 3.063 -2.942 0.00 0.00 -0.000 A ATOM 11 C LIG 1 5.430 3.108 -3.290 0.00 0.00 +0.000 A ATOM 12 C LIG 1 6.327 2.207 -2.717 0.00 0.00 -0.000 A ATOM 13 C LIG 1 5.875 1.262 -1.796 0.00 0.00 -0.001 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 2.666 -0.406 -0.817 0.00 0.00 +0.349 C ATOM 15 O LIG 1 1.692 -0.450 -0.074 0.00 0.00 -0.247 OA BRANCH 14 16 ATOM 16 O LIG 1 2.668 -0.846 -2.119 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 1.440 -1.379 -2.599 0.00 0.00 +0.172 C ATOM 18 C LIG 1 0.596 -0.269 -3.219 0.00 0.00 +0.061 C ATOM 19 C LIG 1 -0.649 -0.834 -3.901 0.00 0.00 +0.076 C ATOM 20 N LIG 1 -0.289 -1.842 -4.909 0.00 0.00 -0.271 NA ATOM 21 C LIG 1 -1.486 -2.338 -5.588 0.00 0.00 +0.090 C ATOM 22 C LIG 1 0.460 -2.954 -4.307 0.00 0.00 +0.076 C ATOM 23 C LIG 1 1.740 -2.457 -3.637 0.00 0.00 +0.061 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 24 ATOM 24 O LIG 1 4.820 -1.021 -0.548 0.00 0.00 -0.340 OA BRANCH 24 25 ATOM 25 C LIG 1 4.346 -2.015 0.338 0.00 0.00 +0.143 C BRANCH 25 26 ATOM 26 C LIG 1 5.450 -3.037 0.566 0.00 0.00 +0.032 C ATOM 27 C LIG 1 5.007 -4.148 1.500 0.00 0.00 +0.003 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 8 ENDMDL MODEL 816 REMARK Name = DCSD000894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.240 -0.878 4.890 0.00 0.00 +0.093 S ATOM 2 O LIG 1 -0.354 0.380 4.480 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 0.392 -1.177 6.302 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.728 -2.186 4.191 0.00 0.00 +0.129 A ATOM 5 C LIG 1 -1.464 -1.964 3.027 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -2.228 -2.995 2.479 0.00 0.00 +0.129 A ATOM 7 C LIG 1 -2.254 -4.247 3.093 0.00 0.00 +0.212 A ATOM 8 C LIG 1 -1.518 -4.468 4.257 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -0.754 -3.437 4.806 0.00 0.00 +0.024 A BRANCH 6 10 ATOM 10 N LIG 1 -2.969 -2.757 1.301 0.00 0.00 -0.125 N ATOM 11 H LIG 1 -3.551 -3.483 0.938 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -2.972 -1.839 0.905 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 7 13 ATOM 13 O LIG 1 -2.993 -5.267 2.573 0.00 0.00 -0.285 OA ATOM 14 H LIG 1 -2.899 -6.061 3.121 0.00 0.00 +0.000 HD ENDBRANCH 7 13 ENDBRANCH 1 4 BRANCH 1 15 ATOM 15 N LIG 1 1.756 -1.100 4.103 0.00 0.00 -0.097 N ATOM 16 H LIG 1 2.419 -1.727 4.587 0.00 0.00 +0.000 HD BRANCH 15 20 ATOM 17 C LIG 1 1.850 -1.286 -0.110 0.00 0.00 +0.000 A ATOM 18 C LIG 1 2.304 -2.367 0.646 0.00 0.00 +0.001 A ATOM 19 C LIG 1 2.273 -2.305 2.039 0.00 0.00 +0.018 A ATOM 20 C LIG 1 1.788 -1.163 2.677 0.00 0.00 +0.091 A ATOM 21 C LIG 1 1.334 -0.083 1.920 0.00 0.00 +0.018 A ATOM 22 C LIG 1 1.365 -0.144 0.527 0.00 0.00 +0.001 A ENDBRANCH 15 20 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 817 REMARK Name = DCSD000895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.829 -1.751 1.995 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.064 A ATOM 3 C LIG 1 1.937 -0.940 -0.099 0.00 0.00 +0.145 A ATOM 4 F LIG 1 2.016 -0.818 -1.432 0.00 0.00 -0.204 F ATOM 5 C LIG 1 0.861 -0.369 0.580 0.00 0.00 +0.059 A ATOM 6 C LIG 1 0.768 -0.489 1.967 0.00 0.00 +0.142 A ATOM 7 F LIG 1 -0.265 0.059 2.619 0.00 0.00 -0.204 F ATOM 8 C LIG 1 1.752 -1.180 2.674 0.00 0.00 +0.030 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.044 -2.227 -0.097 0.00 0.00 +0.200 C ATOM 10 O LIG 1 3.913 -2.630 -1.272 0.00 0.00 -0.289 OA BRANCH 9 11 ATOM 11 C LIG 1 5.397 -2.358 0.613 0.00 0.00 +0.198 C BRANCH 11 12 ATOM 12 N LIG 1 6.502 -2.332 -0.349 0.00 0.00 -0.222 N ATOM 13 N LIG 1 6.971 -3.448 -0.899 0.00 0.00 -0.145 NA ATOM 14 C LIG 1 7.957 -2.898 -1.692 0.00 0.00 +0.221 C ATOM 15 N LIG 1 8.173 -1.616 -1.720 0.00 0.00 -0.201 NA ATOM 16 C LIG 1 7.174 -1.123 -0.784 0.00 0.00 +0.198 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 818 REMARK Name = DCSD000896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.168 A ATOM 2 N LIG 1 2.935 -1.092 4.763 0.00 0.00 -0.192 NA ATOM 3 C LIG 1 2.815 -1.112 6.100 0.00 0.00 +0.260 A ATOM 4 N LIG 1 1.670 -1.137 6.801 0.00 0.00 -0.176 NA ATOM 5 C LIG 1 0.572 -1.143 6.028 0.00 0.00 +0.260 A ATOM 6 N LIG 1 0.537 -1.125 4.686 0.00 0.00 -0.192 NA ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.917 -1.637 0.608 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.875 -1.659 2.002 0.00 0.00 +0.003 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.036 A ATOM 11 C LIG 1 0.767 -0.478 1.955 0.00 0.00 +0.003 A ATOM 12 C LIG 1 0.810 -0.457 0.561 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 3 13 ATOM 13 N LIG 1 4.015 -1.105 6.843 0.00 0.00 -0.086 N ATOM 14 H LIG 1 3.970 -1.167 7.840 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 4.888 -1.134 6.358 0.00 0.00 +0.000 HD ENDBRANCH 3 13 BRANCH 5 16 ATOM 16 N LIG 1 -0.672 -1.171 6.695 0.00 0.00 -0.086 N ATOM 17 H LIG 1 -0.689 -1.137 7.694 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -1.513 -1.130 6.157 0.00 0.00 +0.000 HD ENDBRANCH 5 16 TORSDOF 3 ENDMDL MODEL 819 REMARK Name = DCSD000897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.003 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.042 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.202 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.119 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 3.482 -6.716 -0.162 0.00 0.00 +0.391 C ATOM 12 O LIG 1 4.681 -6.989 -0.539 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 2.667 -7.616 0.265 0.00 0.00 -0.240 OA ENDBRANCH 7 11 BRANCH 6 14 ATOM 14 O LIG 1 5.141 -4.593 -1.076 0.00 0.00 -0.286 OA ATOM 15 H LIG 1 5.591 -3.783 -1.360 0.00 0.00 +0.000 HD ENDBRANCH 6 14 TORSDOF 2 ENDMDL MODEL 820 REMARK Name = DCSD000898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.892 3.378 1.567 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.754 3.075 2.621 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.256 2.958 3.919 0.00 0.00 +0.008 A ATOM 4 C LIG 1 0.895 3.145 4.163 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.033 3.448 3.109 0.00 0.00 +0.065 A ATOM 6 C LIG 1 0.531 3.565 1.811 0.00 0.00 +0.016 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.173 2.880 2.367 0.00 0.00 +0.341 C ATOM 8 O LIG 1 4.702 2.964 1.251 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 4.855 2.593 3.517 0.00 0.00 -0.445 OA BRANCH 9 10 ATOM 10 C LIG 1 6.266 2.381 3.397 0.00 0.00 +0.209 C ATOM 11 C LIG 1 6.838 2.078 4.765 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 N LIG 1 -1.323 3.634 3.352 0.00 0.00 -0.238 N ATOM 13 H LIG 1 -1.919 3.853 2.557 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 -1.926 3.535 4.652 0.00 0.00 +0.112 C BRANCH 14 15 ATOM 15 C LIG 1 -3.416 3.861 4.629 0.00 0.00 +0.023 C BRANCH 15 16 ATOM 16 C LIG 1 -4.056 3.783 6.016 0.00 0.00 +0.002 C ATOM 17 C LIG 1 -5.526 4.171 5.972 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 5 12 TORSDOF 7 ENDMDL MODEL 821 REMARK Name = DCSD000900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.137 1.689 -0.587 0.00 0.00 +0.204 C ATOM 2 O LIG 1 0.780 2.228 -1.481 0.00 0.00 -0.286 OA ENDROOT BRANCH 1 11 ATOM 3 C LIG 1 -1.079 2.669 1.325 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.191 3.297 1.887 0.00 0.00 +0.151 A ATOM 5 F LIG 1 -2.187 3.591 3.195 0.00 0.00 -0.203 F ATOM 6 C LIG 1 -3.291 3.612 1.089 0.00 0.00 +0.086 A ATOM 7 CL LIG 1 -4.665 4.388 1.777 0.00 0.00 -0.080 Cl ATOM 8 C LIG 1 -3.279 3.300 -0.271 0.00 0.00 +0.025 A ATOM 9 C LIG 1 -2.167 2.671 -0.832 0.00 0.00 +0.062 A ATOM 10 CL LIG 1 -2.193 2.300 -2.519 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 -1.067 2.356 -0.035 0.00 0.00 +0.052 A ENDBRANCH 1 11 BRANCH 1 12 ATOM 12 C LIG 1 0.527 0.357 -0.036 0.00 0.00 +0.131 C ATOM 13 C LIG 1 1.826 0.017 -0.026 0.00 0.00 +0.090 C BRANCH 12 14 ATOM 14 C LIG 1 -0.441 -0.652 0.476 0.00 0.00 +0.346 C ATOM 15 O LIG 1 -0.190 -1.481 1.338 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 -1.622 -0.509 -0.185 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 -2.652 -1.431 0.183 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 12 14 BRANCH 13 18 ATOM 18 N LIG 1 2.917 0.726 -0.424 0.00 0.00 -0.238 N ATOM 19 H LIG 1 2.757 1.639 -0.782 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 4.238 0.163 -0.327 0.00 0.00 +0.093 C ATOM 21 C LIG 1 5.454 1.038 -0.238 0.00 0.00 +0.023 C ATOM 22 C LIG 1 5.023 0.229 0.950 0.00 0.00 +0.023 C ENDBRANCH 18 20 ENDBRANCH 13 18 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 822 REMARK Name = DCSD000901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.074 A ATOM 2 C LIG 1 1.463 0.072 0.622 0.00 0.00 +0.074 A ATOM 3 CL LIG 1 0.960 1.504 -0.229 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 1.448 0.020 2.016 0.00 0.00 +0.080 A ATOM 5 CL LIG 1 0.920 1.408 2.928 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 1.854 -1.140 2.675 0.00 0.00 +0.080 A ATOM 7 CL LIG 1 1.834 -1.210 4.416 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 2.276 -2.248 1.941 0.00 0.00 +0.076 A ATOM 9 CL LIG 1 2.791 -3.708 2.734 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 2.292 -2.196 0.547 0.00 0.00 +0.096 A ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 0.740 -1.462 -2.191 0.00 0.00 -0.174 N ATOM 12 H LIG 1 -0.012 -1.742 -1.566 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 1.910 -1.003 -1.575 0.00 0.00 +0.270 C ATOM 14 O LIG 1 2.911 -0.628 -2.192 0.00 0.00 -0.268 OA BRANCH 11 21 ATOM 15 C LIG 1 1.247 -1.324 -5.851 0.00 0.00 +0.002 A ATOM 16 C LIG 1 0.024 -1.801 -6.323 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -0.975 -2.171 -5.423 0.00 0.00 +0.070 A ATOM 18 CL LIG 1 -2.465 -2.755 -6.078 0.00 0.00 -0.081 Cl ATOM 19 C LIG 1 -0.751 -2.064 -4.050 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 -1.983 -2.519 -2.914 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 0.472 -1.587 -3.578 0.00 0.00 +0.085 A ATOM 22 C LIG 1 1.471 -1.217 -4.479 0.00 0.00 +0.018 A ENDBRANCH 11 21 ENDBRANCH 1 13 BRANCH 10 23 ATOM 23 C LIG 1 2.738 -3.363 -0.248 0.00 0.00 +0.389 C ATOM 24 O LIG 1 3.983 -3.457 -0.548 0.00 0.00 -0.240 OA ATOM 25 O LIG 1 1.863 -4.231 -0.603 0.00 0.00 -0.240 OA ENDBRANCH 10 23 TORSDOF 3 ENDMDL MODEL 823 REMARK Name = DCSD000902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.326 -0.511 1.663 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.453 -0.783 0.796 0.00 0.00 -0.270 NA ATOM 3 C LIG 1 -3.408 0.331 0.808 0.00 0.00 +0.090 C ATOM 4 C LIG 1 -2.008 -1.044 -0.578 0.00 0.00 +0.090 C ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.296 0.396 0.977 0.00 0.00 +0.084 C BRANCH 5 6 ATOM 6 S LIG 1 1.054 0.865 2.107 0.00 0.00 -0.053 S BRANCH 6 7 ATOM 7 C LIG 1 1.996 1.895 1.045 0.00 0.00 +0.312 C ATOM 8 O LIG 1 1.703 2.141 -0.118 0.00 0.00 -0.259 OA ATOM 9 N LIG 1 3.097 2.376 1.706 0.00 0.00 -0.078 N ATOM 10 H LIG 1 3.281 2.132 2.674 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.741 2.990 1.218 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 -0.717 -1.819 2.195 0.00 0.00 +0.084 C BRANCH 12 13 ATOM 13 S LIG 1 -1.890 -2.910 3.064 0.00 0.00 -0.053 S BRANCH 13 14 ATOM 14 C LIG 1 -0.802 -4.193 3.561 0.00 0.00 +0.312 C ATOM 15 O LIG 1 0.398 -4.213 3.318 0.00 0.00 -0.259 OA ATOM 16 N LIG 1 -1.489 -5.156 4.254 0.00 0.00 -0.078 N ATOM 17 H LIG 1 -2.487 -5.076 4.420 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -0.990 -5.965 4.607 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 7 ENDMDL MODEL 824 REMARK Name = DCSD000904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.995 -2.669 3.701 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -4.021 -1.992 2.962 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -3.020 -2.737 2.359 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -2.993 -4.143 2.493 0.00 0.00 -0.018 A ATOM 5 C LIG 1 -1.809 -4.723 1.747 0.00 0.00 +0.053 C ATOM 6 C LIG 1 -1.166 -3.478 1.173 0.00 0.00 -0.018 A ATOM 7 C LIG 1 -0.030 -3.391 0.387 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.381 -2.124 -0.030 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.340 -0.976 0.338 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.487 -1.071 1.131 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -3.954 -4.819 3.223 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -1.895 -2.327 1.546 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -4.962 -4.069 3.831 0.00 0.00 -0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 825 REMARK Name = DCSD000905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.704 1.364 1.504 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.677 1.644 2.470 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -2.730 0.729 2.669 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -2.768 -0.431 1.894 0.00 0.00 +0.081 A ATOM 5 N LIG 1 -3.882 -1.142 2.282 0.00 0.00 -0.250 N ATOM 6 H LIG 1 -4.164 -2.030 1.890 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -4.547 -0.472 3.274 0.00 0.00 +0.055 A ATOM 8 C LIG 1 -5.781 -1.023 3.868 0.00 0.00 +0.052 C ATOM 9 C LIG 1 -1.802 -0.725 0.925 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -3.859 0.690 3.536 0.00 0.00 -0.007 A ATOM 11 C LIG 1 -4.228 1.713 4.536 0.00 0.00 +0.032 C ATOM 12 C LIG 1 -0.767 0.198 0.745 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 826 REMARK Name = DCSD000906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ALA A 1 -1.782 -0.569 1.211 0.00 0.00 +0.176 C ATOM 2 CB ALA A 1 -2.245 -2.015 1.300 0.00 0.00 +0.031 C ENDROOT BRANCH 1 3 ATOM 3 C ALA A 1 -1.604 0.121 2.574 0.00 0.00 +0.380 C ATOM 4 OXT ALA A 1 -0.430 0.535 2.801 0.00 0.00 -0.244 OA ATOM 5 O ALA A 1 -2.630 0.195 3.306 0.00 0.00 -0.244 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 N ALA A 1 -2.682 0.184 0.368 0.00 0.00 -0.207 NA ATOM 7 H ALA A 1 -3.051 -0.420 -0.372 0.00 0.00 +0.000 HD ATOM 8 C ACE A 0 -2.007 1.322 -0.250 0.00 0.00 +0.108 C ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 827 REMARK Name = DCSD000923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.114 -2.688 1.822 0.00 0.00 +0.028 C ATOM 2 C LIG 1 0.388 -2.284 0.337 0.00 0.00 -0.019 C ATOM 3 C LIG 1 -0.620 -1.744 -0.436 0.00 0.00 -0.011 C ATOM 4 C LIG 1 -0.361 -1.352 -1.968 0.00 0.00 +0.047 C ATOM 5 C LIG 1 0.965 -0.461 -2.000 0.00 0.00 +0.169 C ATOM 6 O LIG 1 1.478 -0.314 -3.204 0.00 0.00 -0.222 OA ATOM 7 C LIG 1 0.699 0.898 -1.347 0.00 0.00 +0.197 C ATOM 8 C LIG 1 0.410 1.097 0.136 0.00 0.00 +0.106 C ATOM 9 C LIG 1 1.373 2.252 0.641 0.00 0.00 +0.182 C ATOM 10 C LIG 1 1.297 2.619 2.137 0.00 0.00 +0.177 C ATOM 11 O LIG 1 2.399 1.705 2.325 0.00 0.00 -0.355 OA ATOM 12 C LIG 1 0.053 2.135 2.644 0.00 0.00 +0.060 C ATOM 13 C LIG 1 -1.115 1.533 2.132 0.00 0.00 +0.161 C ATOM 14 O LIG 1 -1.945 1.018 2.914 0.00 0.00 -0.223 OA ATOM 15 C LIG 1 2.707 1.765 1.007 0.00 0.00 +0.183 C ATOM 16 C LIG 1 -1.123 1.308 0.601 0.00 0.00 +0.086 C ATOM 17 C LIG 1 -2.200 0.199 0.245 0.00 0.00 +0.186 C ATOM 18 O LIG 1 -3.392 0.519 0.122 0.00 0.00 -0.293 OA ATOM 19 C LIG 1 -1.653 2.664 -0.037 0.00 0.00 +0.010 C ATOM 20 C LIG 1 1.910 -1.248 -1.189 0.00 0.00 +0.071 C ATOM 21 C LIG 1 -1.570 -0.611 -2.664 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -0.214 -2.733 -2.749 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -1.863 -1.270 0.157 0.00 0.00 +0.227 C ATOM 24 O LIG 1 -2.772 -2.135 0.248 0.00 0.00 -0.211 OA ATOM 25 C LIG 1 1.763 -2.241 -0.191 0.00 0.00 +0.172 C ATOM 26 O LIG 1 2.743 -2.640 0.473 0.00 0.00 -0.219 OA ENDROOT BRANCH 7 27 ATOM 27 O LIG 1 0.527 2.008 -2.156 0.00 0.00 -0.447 OA BRANCH 27 28 ATOM 28 C LIG 1 -0.772 2.244 -2.489 0.00 0.00 +0.341 C ATOM 29 O LIG 1 -1.773 1.619 -2.172 0.00 0.00 -0.245 OA BRANCH 28 30 ATOM 30 C LIG 1 -0.811 3.444 -3.333 0.00 0.00 +0.076 A ATOM 31 C LIG 1 -1.897 3.979 -3.854 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -1.962 5.109 -4.666 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -0.931 5.678 -4.938 0.00 0.00 +0.000 A ATOM 34 C LIG 1 0.297 5.230 -4.461 0.00 0.00 +0.000 A ATOM 35 C LIG 1 0.324 4.246 -3.758 0.00 0.00 +0.006 A ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 7 27 BRANCH 9 36 ATOM 36 O LIG 1 1.472 3.380 -0.245 0.00 0.00 -0.451 OA BRANCH 36 37 ATOM 37 C LIG 1 2.453 4.249 0.061 0.00 0.00 +0.318 C ATOM 38 O LIG 1 3.276 4.253 0.957 0.00 0.00 -0.250 OA ATOM 39 C LIG 1 2.548 5.437 -0.882 0.00 0.00 +0.121 C ENDBRANCH 36 37 ENDBRANCH 9 36 TORSDOF 5 ENDMDL MODEL 828 REMARK Name = DCSD000924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.450 -2.285 3.568 0.00 0.00 +0.077 A ATOM 2 C LIG 1 -3.762 -0.969 3.676 0.00 0.00 +0.201 A ATOM 3 O LIG 1 -4.026 -0.161 4.557 0.00 0.00 -0.286 OA ATOM 4 C LIG 1 -2.724 -0.686 2.667 0.00 0.00 +0.070 A ATOM 5 C LIG 1 -2.434 -1.651 1.703 0.00 0.00 +0.151 A ATOM 6 O LIG 1 -3.079 -2.860 1.648 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 -1.454 -1.406 0.741 0.00 0.00 +0.074 A ATOM 8 C LIG 1 -0.764 -0.193 0.747 0.00 0.00 +0.141 A ATOM 9 C LIG 1 -1.054 0.772 1.713 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -2.034 0.529 2.676 0.00 0.00 -0.013 A ATOM 11 C LIG 1 -2.283 1.615 3.672 0.00 0.00 +0.031 C ATOM 12 C LIG 1 -4.058 -3.104 2.580 0.00 0.00 +0.183 A ENDROOT BRANCH 1 16 ATOM 13 C LIG 1 -7.580 -3.418 6.228 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -7.711 -2.271 5.445 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -6.687 -1.901 4.574 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.531 -2.677 4.487 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -5.400 -3.824 5.270 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.425 -4.194 6.141 0.00 0.00 +0.000 A ENDBRANCH 1 16 BRANCH 8 19 ATOM 19 O LIG 1 0.193 0.049 -0.190 0.00 0.00 -0.471 OA ATOM 20 C LIG 1 0.439 -0.980 -1.147 0.00 0.00 +0.253 C ENDBRANCH 8 19 TORSDOF 2 ENDMDL MODEL 829 REMARK Name = DCSD000926 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.322 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.185 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.214 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.221 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 1.486 -1.781 -1.437 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.826 -1.944 2.445 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.447 OA BRANCH 13 15 ATOM 14 C LIG 1 -2.057 1.832 3.041 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.180 A ATOM 16 C LIG 1 -0.204 1.241 4.489 0.00 0.00 +0.232 A ATOM 17 C LIG 1 -0.914 1.703 5.595 0.00 0.00 +0.083 A ATOM 18 C LIG 1 -2.192 2.225 5.407 0.00 0.00 +0.152 A ATOM 19 O LIG 1 -2.886 2.685 6.545 0.00 0.00 -0.421 OA ATOM 20 C LIG 1 -4.166 3.221 6.451 0.00 0.00 +0.346 A ATOM 21 O LIG 1 -4.776 3.623 7.436 0.00 0.00 -0.244 OA ATOM 22 C LIG 1 -4.763 3.285 5.104 0.00 0.00 +0.082 A ATOM 23 C LIG 1 -4.113 2.852 4.021 0.00 0.00 +0.010 A ATOM 24 C LIG 1 -2.776 2.297 4.145 0.00 0.00 +0.038 A BRANCH 16 25 ATOM 25 O LIG 1 1.047 0.730 4.662 0.00 0.00 -0.283 OA ATOM 26 H LIG 1 1.293 0.758 5.599 0.00 0.00 +0.000 HD ENDBRANCH 16 25 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 3 27 ATOM 27 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.214 C BRANCH 27 28 ATOM 28 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 29 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 27 28 ENDBRANCH 3 27 TORSDOF 8 ENDMDL MODEL 830 REMARK Name = DCSD000927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.135 2.620 5.539 0.00 0.00 +0.271 C ATOM 2 O LIG 1 -0.032 1.964 4.277 0.00 0.00 -0.326 OA ATOM 3 C LIG 1 0.947 0.923 4.277 0.00 0.00 +0.180 C ATOM 4 C LIG 1 0.559 -0.170 5.278 0.00 0.00 +0.214 C ATOM 5 C LIG 1 0.356 0.421 6.674 0.00 0.00 +0.220 C ATOM 6 C LIG 1 -0.564 1.639 6.630 0.00 0.00 +0.241 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.583 -1.157 5.359 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 2.381 -0.702 5.672 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 -0.229 -0.580 7.509 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 -1.074 -0.817 7.099 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 -0.512 2.287 7.900 0.00 0.00 -0.215 OA ATOM 12 H LIG 1 0.411 2.545 8.039 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -1.119 3.651 5.468 0.00 0.00 -0.312 OA BRANCH 13 14 ATOM 14 C LIG 1 -0.786 4.615 4.480 0.00 0.00 +0.230 C BRANCH 14 15 ATOM 15 C LIG 1 -1.347 4.175 3.148 0.00 0.00 +0.019 A ATOM 16 C LIG 1 -0.673 4.494 1.969 0.00 0.00 -0.001 A ATOM 17 C LIG 1 -1.190 4.088 0.739 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -2.381 3.365 0.687 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.055 3.046 1.866 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -2.538 3.451 3.096 0.00 0.00 -0.001 A ENDBRANCH 14 15 BRANCH 14 21 ATOM 21 C LIG 1 -1.286 5.939 4.876 0.00 0.00 +0.107 C ATOM 22 N LIG 1 -1.679 6.985 5.190 0.00 0.00 -0.193 NA ENDBRANCH 14 21 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 3 23 ATOM 23 C LIG 1 1.039 0.396 2.861 0.00 0.00 +0.177 C BRANCH 23 24 ATOM 24 O LIG 1 -0.220 -0.139 2.485 0.00 0.00 -0.326 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.189 -0.652 1.153 0.00 0.00 +0.270 C ATOM 26 O LIG 1 0.429 -1.938 1.146 0.00 0.00 -0.326 OA ATOM 27 C LIG 1 -0.233 -2.869 2.004 0.00 0.00 +0.183 C ATOM 28 C LIG 1 -1.670 -3.101 1.526 0.00 0.00 +0.214 C ATOM 29 C LIG 1 -2.430 -1.777 1.432 0.00 0.00 +0.220 C ATOM 30 C LIG 1 -1.630 -0.736 0.651 0.00 0.00 +0.241 C BRANCH 28 31 ATOM 31 O LIG 1 -2.367 -3.947 2.438 0.00 0.00 -0.218 OA ATOM 32 H LIG 1 -2.381 -3.483 3.289 0.00 0.00 +0.000 HD ENDBRANCH 28 31 BRANCH 29 33 ATOM 33 O LIG 1 -3.671 -2.013 0.764 0.00 0.00 -0.217 OA ATOM 34 H LIG 1 -4.125 -1.158 0.722 0.00 0.00 +0.000 HD ENDBRANCH 29 33 BRANCH 30 35 ATOM 35 O LIG 1 -1.633 -1.108 -0.727 0.00 0.00 -0.215 OA ATOM 36 H LIG 1 -1.120 -0.432 -1.195 0.00 0.00 +0.000 HD ENDBRANCH 30 35 BRANCH 27 37 ATOM 37 C LIG 1 0.591 -4.153 1.995 0.00 0.00 +0.214 C BRANCH 37 38 ATOM 38 O LIG 1 1.902 -3.850 2.437 0.00 0.00 -0.218 OA ATOM 39 H LIG 1 2.407 -4.681 2.423 0.00 0.00 +0.000 HD ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 15 ENDMDL MODEL 831 REMARK Name = DCSD000928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.988 4.862 -0.641 0.00 0.00 +0.148 A ATOM 2 O LIG 1 1.846 4.086 -0.513 0.00 0.00 -0.453 OA ATOM 3 C LIG 1 1.991 2.730 -0.363 0.00 0.00 +0.155 A ATOM 4 C LIG 1 3.235 2.102 -0.326 0.00 0.00 +0.113 A ATOM 5 C LIG 1 4.448 2.923 -0.451 0.00 0.00 +0.205 A ATOM 6 O LIG 1 5.572 2.439 -0.422 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 3.322 0.717 -0.171 0.00 0.00 +0.205 A ATOM 8 C LIG 1 2.153 -0.037 -0.054 0.00 0.00 +0.084 A ATOM 9 C LIG 1 0.907 0.591 -0.091 0.00 0.00 +0.202 A ATOM 10 C LIG 1 0.824 1.975 -0.246 0.00 0.00 +0.080 A ATOM 11 C LIG 1 4.239 4.376 -0.614 0.00 0.00 +0.080 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 3.163 6.984 -1.928 0.00 0.00 +0.006 A ATOM 13 C LIG 1 2.718 6.306 -0.792 0.00 0.00 +0.035 A ATOM 14 C LIG 1 2.018 6.993 0.200 0.00 0.00 +0.006 A ATOM 15 C LIG 1 1.763 8.357 0.057 0.00 0.00 +0.042 A ATOM 16 C LIG 1 2.208 9.034 -1.079 0.00 0.00 +0.196 A ATOM 17 C LIG 1 2.909 8.347 -2.071 0.00 0.00 +0.042 A BRANCH 16 18 ATOM 18 O LIG 1 1.960 10.365 -1.218 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 1.467 10.697 -0.451 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 7 20 ATOM 20 O LIG 1 4.512 0.057 -0.129 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 5.247 0.684 -0.220 0.00 0.00 +0.000 HD ENDBRANCH 7 20 BRANCH 9 22 ATOM 22 O LIG 1 -0.230 -0.150 0.023 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 -0.010 -1.089 0.124 0.00 0.00 +0.000 HD ENDBRANCH 9 22 TORSDOF 4 ENDMDL MODEL 832 REMARK Name = DCSD000929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.322 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.185 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.214 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.221 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 1.486 -1.781 -1.437 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.826 -1.944 2.445 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.451 OA BRANCH 13 18 ATOM 14 C LIG 1 -2.760 2.294 4.172 0.00 0.00 +0.045 A ATOM 15 C LIG 1 -2.183 2.226 5.440 0.00 0.00 +0.196 A ATOM 16 C LIG 1 -0.901 1.698 5.595 0.00 0.00 +0.045 A ATOM 17 C LIG 1 -0.197 1.238 4.483 0.00 0.00 +0.040 A ATOM 18 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.142 A ATOM 19 C LIG 1 -2.056 1.833 3.059 0.00 0.00 +0.040 A BRANCH 15 20 ATOM 20 O LIG 1 -2.869 2.677 6.525 0.00 0.00 -0.287 OA ATOM 21 H LIG 1 -3.739 3.013 6.257 0.00 0.00 +0.000 HD ENDBRANCH 15 20 ENDBRANCH 13 18 ENDBRANCH 1 13 BRANCH 3 22 ATOM 22 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.214 C BRANCH 22 23 ATOM 23 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 24 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 8 ENDMDL MODEL 833 REMARK Name = DCSD000930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.754 0.685 -2.873 0.00 0.00 -0.000 C ATOM 2 C LIG 1 1.431 0.566 -2.096 0.00 0.00 -0.001 C ATOM 3 C LIG 1 1.251 0.111 -0.645 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -0.329 -0.217 -0.204 0.00 0.00 +0.163 C ATOM 5 O LIG 1 -0.702 -1.454 -0.886 0.00 0.00 -0.220 OA ATOM 6 O LIG 1 -0.785 -2.585 0.073 0.00 0.00 -0.197 OA ATOM 7 C LIG 1 0.357 -2.565 0.955 0.00 0.00 +0.221 C ATOM 8 O LIG 1 0.186 -1.489 1.895 0.00 0.00 -0.313 OA ATOM 9 C LIG 1 1.594 -2.281 0.226 0.00 0.00 +0.059 C ATOM 10 C LIG 1 0.410 -3.896 1.727 0.00 0.00 +0.064 C ATOM 11 C LIG 1 -0.531 -0.374 1.328 0.00 0.00 +0.292 C ATOM 12 O LIG 1 -0.152 0.834 1.990 0.00 0.00 -0.311 OA ATOM 13 C LIG 1 -0.815 1.962 1.569 0.00 0.00 +0.236 C ATOM 14 C LIG 1 -1.498 2.035 0.293 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -2.453 3.238 0.012 0.00 0.00 +0.005 C ATOM 16 C LIG 1 -1.369 0.882 -0.676 0.00 0.00 +0.050 C ATOM 17 C LIG 1 -0.891 1.354 -1.978 0.00 0.00 -0.001 C ATOM 18 C LIG 1 1.974 -1.139 -0.402 0.00 0.00 +0.004 C ATOM 19 C LIG 1 0.294 1.218 -2.621 0.00 0.00 -0.000 C ENDROOT BRANCH 13 20 ATOM 20 O LIG 1 -0.726 3.114 2.312 0.00 0.00 -0.328 OA ATOM 21 C LIG 1 -0.469 2.816 3.648 0.00 0.00 +0.177 C ENDBRANCH 13 20 TORSDOF 1 ENDMDL MODEL 834 REMARK Name = DCSD000931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.988 4.862 -0.641 0.00 0.00 +0.148 A ATOM 2 O LIG 1 1.846 4.086 -0.513 0.00 0.00 -0.453 OA ATOM 3 C LIG 1 1.991 2.730 -0.363 0.00 0.00 +0.155 A ATOM 4 C LIG 1 3.235 2.102 -0.326 0.00 0.00 +0.116 A ATOM 5 C LIG 1 4.448 2.923 -0.451 0.00 0.00 +0.205 A ATOM 6 O LIG 1 5.572 2.439 -0.422 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 3.322 0.717 -0.171 0.00 0.00 +0.243 A ATOM 8 C LIG 1 2.153 -0.037 -0.054 0.00 0.00 +0.273 A ATOM 9 C LIG 1 0.907 0.591 -0.091 0.00 0.00 +0.241 A ATOM 10 C LIG 1 0.824 1.975 -0.246 0.00 0.00 +0.083 A ATOM 11 C LIG 1 4.239 4.376 -0.614 0.00 0.00 +0.080 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 2.208 9.034 -1.078 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.763 8.356 0.057 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.018 6.992 0.200 0.00 0.00 +0.003 A ATOM 15 C LIG 1 2.718 6.306 -0.792 0.00 0.00 +0.035 A ATOM 16 C LIG 1 3.163 6.984 -1.927 0.00 0.00 +0.003 A ATOM 17 C LIG 1 2.908 8.348 -2.070 0.00 0.00 +0.000 A ENDBRANCH 1 15 BRANCH 7 18 ATOM 18 O LIG 1 4.520 0.068 -0.130 0.00 0.00 -0.283 OA ATOM 19 H LIG 1 5.247 0.703 -0.221 0.00 0.00 +0.000 HD ENDBRANCH 7 18 BRANCH 8 20 ATOM 20 O LIG 1 2.225 -1.391 0.098 0.00 0.00 -0.280 OA ATOM 21 H LIG 1 1.333 -1.766 0.164 0.00 0.00 +0.000 HD ENDBRANCH 8 20 BRANCH 9 22 ATOM 22 O LIG 1 -0.239 -0.138 0.023 0.00 0.00 -0.283 OA ATOM 23 H LIG 1 -1.012 0.445 -0.022 0.00 0.00 +0.000 HD ENDBRANCH 9 22 TORSDOF 4 ENDMDL MODEL 835 REMARK Name = DCSD000932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.586 -0.033 -1.401 0.00 0.00 -0.001 A ATOM 2 C LIG 1 1.511 -1.035 -1.110 0.00 0.00 -0.021 A ATOM 3 C LIG 1 2.727 -1.082 -1.793 0.00 0.00 -0.001 A ATOM 4 C LIG 1 3.016 -0.127 -2.767 0.00 0.00 +0.042 A ATOM 5 C LIG 1 2.091 0.875 -3.059 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.875 0.922 -2.376 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 2.372 1.806 -4.010 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 3.249 1.642 -4.393 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 C LIG 1 1.198 -2.069 -0.056 0.00 0.00 +0.044 C BRANCH 9 10 ATOM 10 C LIG 1 1.657 -1.654 1.340 0.00 0.00 +0.077 C BRANCH 10 11 ATOM 11 N LIG 1 1.373 -2.673 2.350 0.00 0.00 -0.270 NA ATOM 12 C LIG 1 2.244 -2.499 3.511 0.00 0.00 +0.090 C ATOM 13 C LIG 1 -0.032 -2.617 2.752 0.00 0.00 +0.090 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 836 REMARK Name = DCSD000934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.450 -2.285 3.568 0.00 0.00 +0.077 A ATOM 2 C LIG 1 -3.762 -0.969 3.676 0.00 0.00 +0.205 A ATOM 3 O LIG 1 -4.026 -0.161 4.557 0.00 0.00 -0.286 OA ATOM 4 C LIG 1 -2.724 -0.686 2.667 0.00 0.00 +0.113 A ATOM 5 C LIG 1 -2.034 0.529 2.676 0.00 0.00 +0.205 A ATOM 6 C LIG 1 -1.054 0.772 1.713 0.00 0.00 +0.084 A ATOM 7 C LIG 1 -0.764 -0.193 0.747 0.00 0.00 +0.202 A ATOM 8 C LIG 1 -1.454 -1.406 0.741 0.00 0.00 +0.080 A ATOM 9 C LIG 1 -2.434 -1.651 1.703 0.00 0.00 +0.155 A ATOM 10 O LIG 1 -3.079 -2.860 1.648 0.00 0.00 -0.450 OA ATOM 11 C LIG 1 -4.058 -3.104 2.580 0.00 0.00 +0.183 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -5.399 -3.824 5.270 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -5.531 -2.677 4.487 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.687 -1.901 4.575 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -7.711 -2.272 5.446 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -7.580 -3.419 6.229 0.00 0.00 +0.139 A ATOM 17 C LIG 1 -6.424 -4.195 6.141 0.00 0.00 +0.037 A BRANCH 16 18 ATOM 18 O LIG 1 -8.579 -3.781 7.078 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 -9.733 -2.943 7.118 0.00 0.00 +0.253 C ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 5 20 ATOM 20 O LIG 1 -2.277 1.505 3.594 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 -2.974 1.223 4.207 0.00 0.00 +0.000 HD ENDBRANCH 5 20 BRANCH 7 22 ATOM 22 O LIG 1 0.194 0.049 -0.189 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 0.581 0.928 -0.055 0.00 0.00 +0.000 HD ENDBRANCH 7 22 TORSDOF 4 ENDMDL MODEL 837 REMARK Name = DCSD000935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.697 0.940 -1.529 0.00 0.00 -0.000 C ATOM 2 C LIG 1 -0.571 -0.003 -0.968 0.00 0.00 -0.001 C ATOM 3 C LIG 1 -0.516 -0.111 0.640 0.00 0.00 +0.028 C ATOM 4 C LIG 1 0.823 -0.914 0.768 0.00 0.00 +0.151 C ATOM 5 O LIG 1 1.302 -1.220 1.884 0.00 0.00 -0.223 OA ATOM 6 C LIG 1 1.655 -0.374 -0.270 0.00 0.00 +0.029 C ATOM 7 C LIG 1 -0.163 1.318 0.949 0.00 0.00 +0.002 C ATOM 8 C LIG 1 0.668 1.790 -0.042 0.00 0.00 -0.004 C ATOM 9 C LIG 1 -1.743 -0.729 1.318 0.00 0.00 +0.003 C ATOM 10 C LIG 1 0.892 0.673 -1.015 0.00 0.00 +0.015 C ATOM 11 C LIG 1 -0.651 -1.371 -1.735 0.00 0.00 -0.000 C ENDROOT TORSDOF 0 ENDMDL MODEL 838 REMARK Name = DCSD000936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.525 4.222 1.053 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.354 4.363 0.314 0.00 0.00 +0.002 A ATOM 3 C LIG 1 2.435 3.305 0.226 0.00 0.00 +0.017 A ATOM 4 C LIG 1 2.699 2.073 0.897 0.00 0.00 +0.081 A ATOM 5 N LIG 1 1.854 1.023 0.848 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 0.750 1.225 0.123 0.00 0.00 +0.095 A ATOM 7 C LIG 1 -0.314 0.267 -0.091 0.00 0.00 +0.080 C ATOM 8 N LIG 1 -1.214 0.792 -0.833 0.00 0.00 -0.290 N ATOM 9 C LIG 1 -0.926 2.181 -1.252 0.00 0.00 +0.137 C ATOM 10 C LIG 1 -2.463 -0.025 -1.221 0.00 0.00 +0.260 C ATOM 11 O LIG 1 -3.268 0.534 -1.949 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 -2.576 -1.436 -0.676 0.00 0.00 +0.076 C ATOM 13 C LIG 1 -2.668 -2.420 -1.826 0.00 0.00 +0.240 C ATOM 14 O LIG 1 -2.783 -3.784 -1.378 0.00 0.00 -0.441 OA ATOM 15 C LIG 1 -1.953 -4.264 -0.417 0.00 0.00 +0.349 C ATOM 16 O LIG 1 -1.647 -5.454 -0.387 0.00 0.00 -0.247 OA ATOM 17 C LIG 1 -1.537 -3.291 0.685 0.00 0.00 +0.233 C ATOM 18 C LIG 1 -1.406 -1.870 0.180 0.00 0.00 +0.021 C ATOM 19 C LIG 1 -0.344 -1.087 0.455 0.00 0.00 +0.017 C ATOM 20 C LIG 1 0.390 2.373 -0.569 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.878 1.966 1.626 0.00 0.00 +0.019 A ATOM 22 C LIG 1 1.249 3.442 -0.519 0.00 0.00 +0.001 A ATOM 23 C LIG 1 4.787 3.025 1.708 0.00 0.00 +0.002 A ENDROOT BRANCH 17 24 ATOM 24 O LIG 1 -0.280 -3.772 1.163 0.00 0.00 -0.210 OA ATOM 25 H LIG 1 -0.433 -4.678 1.470 0.00 0.00 +0.000 HD ENDBRANCH 17 24 BRANCH 17 26 ATOM 26 C LIG 1 -2.544 -3.387 1.837 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -2.134 -2.540 2.994 0.00 0.00 +0.004 C ENDBRANCH 17 26 TORSDOF 2 ENDMDL MODEL 839 REMARK Name = DCSD000937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.483 4.180 -3.138 0.00 0.00 -0.201 N ATOM 2 H LIG 1 -1.371 4.146 -2.129 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.752 4.084 -3.683 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.021 4.134 -4.881 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.291 4.354 -3.936 0.00 0.00 +0.142 C BRANCH 5 7 ATOM 6 C LIG 1 0.167 2.573 -5.642 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.315 3.041 -4.336 0.00 0.00 +0.003 A ATOM 8 C LIG 1 1.028 2.288 -3.403 0.00 0.00 +0.038 A ATOM 9 C LIG 1 1.593 1.069 -3.775 0.00 0.00 +0.177 A ATOM 10 C LIG 1 1.445 0.601 -5.081 0.00 0.00 +0.229 A ATOM 11 C LIG 1 0.732 1.353 -6.014 0.00 0.00 +0.045 A BRANCH 9 12 ATOM 12 O LIG 1 2.287 0.343 -2.854 0.00 0.00 -0.468 OA ATOM 13 C LIG 1 1.547 -0.600 -2.081 0.00 0.00 +0.253 C ENDBRANCH 9 12 BRANCH 10 14 ATOM 14 O LIG 1 1.992 -0.589 -5.457 0.00 0.00 -0.283 OA ATOM 15 H LIG 1 1.799 -0.766 -6.391 0.00 0.00 +0.000 HD ENDBRANCH 10 14 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 3 16 ATOM 16 C LIG 1 -3.833 3.911 -2.635 0.00 0.00 +0.087 C BRANCH 16 17 ATOM 17 C LIG 1 -3.638 2.649 -1.795 0.00 0.00 +0.010 C BRANCH 17 18 ATOM 18 C LIG 1 -3.584 1.380 -2.654 0.00 0.00 +0.005 C BRANCH 18 19 ATOM 19 C LIG 1 -3.323 0.106 -1.843 0.00 0.00 +0.026 C BRANCH 19 20 ATOM 20 C LIG 1 -3.291 -1.137 -2.685 0.00 0.00 -0.031 C ATOM 21 C LIG 1 -2.236 -1.962 -2.755 0.00 0.00 -0.031 C BRANCH 21 22 ATOM 22 C LIG 1 -2.208 -3.214 -3.595 0.00 0.00 +0.022 C ATOM 23 C LIG 1 -1.100 -3.120 -4.645 0.00 0.00 +0.005 C ATOM 24 C LIG 1 -2.004 -4.441 -2.708 0.00 0.00 +0.005 C ENDBRANCH 21 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 10 ENDMDL MODEL 840 REMARK Name = DCSD000938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.647 -3.914 -2.068 0.00 0.00 -0.446 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.302 -3.042 -1.456 0.00 0.00 +0.205 C ATOM 3 C LIG 1 1.678 -3.709 -1.512 0.00 0.00 +0.222 C ATOM 4 C LIG 1 2.730 -2.919 -0.731 0.00 0.00 +0.189 C ATOM 5 C LIG 1 2.285 -2.634 0.702 0.00 0.00 +0.077 C ATOM 6 C LIG 1 0.907 -1.987 0.780 0.00 0.00 +0.225 C ATOM 7 C LIG 1 -0.138 -2.760 -0.020 0.00 0.00 +0.088 C BRANCH 6 8 ATOM 8 C LIG 1 0.963 -0.548 0.287 0.00 0.00 +0.392 C ATOM 9 O LIG 1 2.105 -0.160 -0.085 0.00 0.00 -0.243 OA ATOM 10 O LIG 1 -0.136 0.073 0.313 0.00 0.00 -0.243 OA ENDBRANCH 6 8 BRANCH 3 11 ATOM 11 O LIG 1 2.103 -3.776 -2.876 0.00 0.00 -0.216 OA ATOM 12 H LIG 1 2.167 -2.861 -3.185 0.00 0.00 +0.000 HD ENDBRANCH 3 11 BRANCH 4 13 ATOM 13 O LIG 1 3.942 -3.670 -0.675 0.00 0.00 -0.220 OA ATOM 14 H LIG 1 4.585 -3.118 -0.204 0.00 0.00 +0.000 HD ENDBRANCH 4 13 BRANCH 6 15 ATOM 15 O LIG 1 0.495 -1.902 2.140 0.00 0.00 -0.214 OA ATOM 16 H LIG 1 -0.374 -1.471 2.141 0.00 0.00 +0.000 HD ENDBRANCH 6 15 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -1.689 -3.302 -2.698 0.00 0.00 +0.341 C ATOM 18 O LIG 1 -1.885 -2.101 -2.787 0.00 0.00 -0.245 OA BRANCH 17 20 ATOM 19 C LIG 1 -3.664 -4.013 -3.938 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -2.559 -4.359 -3.263 0.00 0.00 +0.082 C BRANCH 19 22 ATOM 21 C LIG 1 -4.623 -6.298 -4.128 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -4.601 -4.969 -4.554 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.468 -4.546 -5.561 0.00 0.00 +0.045 A ATOM 24 C LIG 1 -6.357 -5.450 -6.143 0.00 0.00 +0.234 A ATOM 25 C LIG 1 -6.378 -6.778 -5.717 0.00 0.00 +0.234 A ATOM 26 C LIG 1 -5.511 -7.202 -4.710 0.00 0.00 +0.045 A BRANCH 24 27 ATOM 27 O LIG 1 -7.199 -5.025 -7.126 0.00 0.00 -0.283 OA ATOM 28 H LIG 1 -7.058 -4.082 -7.304 0.00 0.00 +0.000 HD ENDBRANCH 24 27 BRANCH 25 29 ATOM 29 O LIG 1 -7.241 -7.671 -6.277 0.00 0.00 -0.283 OA ATOM 30 H LIG 1 -7.129 -8.545 -5.871 0.00 0.00 +0.000 HD ENDBRANCH 25 29 ENDBRANCH 19 22 ENDBRANCH 17 20 ENDBRANCH 1 17 TORSDOF 10 ENDMDL MODEL 841 REMARK Name = DCSD000939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.756 -1.101 4.129 0.00 0.00 +0.007 C ATOM 8 C LIG 1 1.007 -0.281 4.900 0.00 0.00 +0.086 C BRANCH 8 9 ATOM 9 C LIG 1 1.024 -0.359 6.434 0.00 0.00 +0.388 C ATOM 10 O LIG 1 0.288 0.455 7.059 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 1.795 -1.251 6.895 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 4 7 TORSDOF 2 ENDMDL MODEL 842 REMARK Name = DCSD000940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -9.695 4.260 -3.975 0.00 0.00 -0.034 C ATOM 2 C LIG 1 -9.272 4.391 -5.248 0.00 0.00 -0.048 C ATOM 3 C LIG 1 -9.910 3.708 -6.427 0.00 0.00 +0.026 C ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -8.032 5.209 -5.558 0.00 0.00 +0.026 C BRANCH 4 5 ATOM 5 C LIG 1 -8.271 6.419 -6.472 0.00 0.00 +0.030 C BRANCH 5 6 ATOM 6 C LIG 1 -9.261 7.392 -5.897 0.00 0.00 -0.034 C ATOM 7 C LIG 1 -10.389 7.870 -6.458 0.00 0.00 -0.048 C ATOM 8 C LIG 1 -10.915 7.482 -7.812 0.00 0.00 +0.026 C BRANCH 7 9 ATOM 9 C LIG 1 -11.242 8.864 -5.695 0.00 0.00 +0.026 C BRANCH 9 10 ATOM 10 C LIG 1 -12.679 8.374 -5.504 0.00 0.00 +0.030 C BRANCH 10 11 ATOM 11 C LIG 1 -13.510 9.402 -4.788 0.00 0.00 -0.034 C ATOM 12 C LIG 1 -14.286 10.356 -5.339 0.00 0.00 -0.048 C ATOM 13 C LIG 1 -14.388 10.474 -6.837 0.00 0.00 +0.026 C BRANCH 12 14 ATOM 14 C LIG 1 -15.155 11.313 -4.551 0.00 0.00 +0.026 C BRANCH 14 15 ATOM 15 C LIG 1 -14.502 12.671 -4.250 0.00 0.00 +0.030 C BRANCH 15 16 ATOM 16 C LIG 1 -13.318 12.568 -3.327 0.00 0.00 -0.034 C ATOM 17 C LIG 1 -12.049 12.949 -3.571 0.00 0.00 -0.048 C ATOM 18 C LIG 1 -11.577 13.568 -4.859 0.00 0.00 +0.026 C BRANCH 17 19 ATOM 19 C LIG 1 -11.000 12.845 -2.478 0.00 0.00 +0.026 C BRANCH 19 20 ATOM 20 C LIG 1 -10.331 14.178 -2.114 0.00 0.00 +0.030 C BRANCH 20 21 ATOM 21 C LIG 1 -9.284 14.036 -1.042 0.00 0.00 -0.034 C ATOM 22 C LIG 1 -7.995 14.425 -1.083 0.00 0.00 -0.048 C ATOM 23 C LIG 1 -7.107 14.232 0.118 0.00 0.00 +0.026 C BRANCH 22 24 ATOM 24 C LIG 1 -7.334 15.098 -2.266 0.00 0.00 +0.026 C BRANCH 24 25 ATOM 25 C LIG 1 -6.180 14.259 -2.829 0.00 0.00 +0.030 C BRANCH 25 26 ATOM 26 C LIG 1 -6.653 12.899 -3.262 0.00 0.00 -0.034 C ATOM 27 C LIG 1 -7.076 12.517 -4.483 0.00 0.00 -0.048 C ATOM 28 C LIG 1 -7.145 13.413 -5.689 0.00 0.00 +0.026 C BRANCH 27 29 ATOM 29 C LIG 1 -7.544 11.092 -4.714 0.00 0.00 +0.026 C BRANCH 29 30 ATOM 30 C LIG 1 -6.708 10.330 -5.750 0.00 0.00 +0.030 C BRANCH 30 31 ATOM 31 C LIG 1 -5.255 10.241 -5.368 0.00 0.00 -0.034 C ATOM 32 C LIG 1 -4.648 9.296 -4.627 0.00 0.00 -0.048 C ATOM 33 C LIG 1 -5.443 8.151 -4.056 0.00 0.00 +0.026 C ATOM 34 C LIG 1 -3.186 9.269 -4.283 0.00 0.00 +0.026 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 4 BRANCH 1 35 ATOM 35 C LIG 1 -9.113 4.908 -2.748 0.00 0.00 +0.030 C BRANCH 35 36 ATOM 36 C LIG 1 -8.031 4.056 -2.067 0.00 0.00 +0.026 C BRANCH 36 38 ATOM 37 C LIG 1 -6.084 4.944 -0.807 0.00 0.00 -0.034 C ATOM 38 C LIG 1 -7.405 4.682 -0.835 0.00 0.00 -0.048 C ATOM 39 C LIG 1 -8.331 4.905 0.328 0.00 0.00 +0.026 C BRANCH 37 40 ATOM 40 C LIG 1 -5.284 5.490 0.342 0.00 0.00 +0.030 C BRANCH 40 41 ATOM 41 C LIG 1 -4.748 4.362 1.228 0.00 0.00 +0.026 C BRANCH 41 43 ATOM 42 C LIG 1 -4.423 5.134 3.563 0.00 0.00 -0.034 C ATOM 43 C LIG 1 -3.874 4.864 2.362 0.00 0.00 -0.048 C ATOM 44 C LIG 1 -2.409 4.975 2.039 0.00 0.00 +0.026 C BRANCH 42 45 ATOM 45 C LIG 1 -3.735 5.563 4.830 0.00 0.00 +0.030 C BRANCH 45 46 ATOM 46 C LIG 1 -4.314 6.853 5.425 0.00 0.00 +0.026 C BRANCH 46 48 ATOM 47 C LIG 1 -5.181 8.413 3.618 0.00 0.00 -0.030 C ATOM 48 C LIG 1 -4.235 8.056 4.509 0.00 0.00 -0.048 C ATOM 49 C LIG 1 -3.018 8.925 4.696 0.00 0.00 +0.026 C BRANCH 47 50 ATOM 50 C LIG 1 -5.202 9.623 2.729 0.00 0.00 +0.055 C BRANCH 50 59 ATOM 51 C LIG 1 -7.286 10.994 3.087 0.00 0.00 +0.020 C ATOM 52 C LIG 1 -6.756 11.802 4.241 0.00 0.00 +0.034 C ATOM 53 C LIG 1 -8.694 11.319 2.705 0.00 0.00 +0.228 C ATOM 54 O LIG 1 -9.352 12.153 3.322 0.00 0.00 -0.284 OA ATOM 55 C LIG 1 -9.294 10.604 1.556 0.00 0.00 +0.214 C ATOM 56 C LIG 1 -8.602 9.688 0.877 0.00 0.00 +0.214 C ATOM 57 C LIG 1 -7.210 9.352 1.248 0.00 0.00 +0.229 C ATOM 58 O LIG 1 -6.587 8.511 0.604 0.00 0.00 -0.283 OA ATOM 59 C LIG 1 -6.593 10.060 2.410 0.00 0.00 +0.024 C BRANCH 55 60 ATOM 60 O LIG 1 -10.594 10.915 1.209 0.00 0.00 -0.465 OA ATOM 61 C LIG 1 -11.538 10.113 1.876 0.00 0.00 +0.253 C ENDBRANCH 55 60 BRANCH 56 62 ATOM 62 O LIG 1 -9.165 9.023 -0.195 0.00 0.00 -0.465 OA ATOM 63 C LIG 1 -8.948 9.687 -1.416 0.00 0.00 +0.253 C ENDBRANCH 56 62 ENDBRANCH 50 59 ENDBRANCH 47 50 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 31 ENDMDL MODEL 843 REMARK Name = DCSD000941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.293 0.755 -1.548 0.00 0.00 +0.036 A ATOM 2 C LIG 1 0.980 -0.065 -0.463 0.00 0.00 +0.175 A ATOM 3 C LIG 1 1.920 -0.972 0.022 0.00 0.00 +0.206 A ATOM 4 C LIG 1 3.179 -1.061 -0.572 0.00 0.00 +0.175 A ATOM 5 C LIG 1 3.510 -0.234 -1.657 0.00 0.00 +0.033 A ATOM 6 C LIG 1 4.846 -0.334 -2.313 0.00 0.00 +0.001 A ATOM 7 C LIG 1 4.969 -0.726 -3.726 0.00 0.00 +0.001 A ATOM 8 C LIG 1 3.719 -0.620 -4.603 0.00 0.00 +0.118 C ATOM 9 C LIG 1 3.029 0.763 -4.654 0.00 0.00 +0.031 C ATOM 10 C LIG 1 2.886 1.543 -3.340 0.00 0.00 +0.029 C ATOM 11 C LIG 1 6.073 -1.252 -4.288 0.00 0.00 +0.043 A ATOM 12 C LIG 1 7.409 -1.495 -3.695 0.00 0.00 +0.229 A ATOM 13 O LIG 1 8.086 -2.440 -4.096 0.00 0.00 -0.283 OA ATOM 14 C LIG 1 7.982 -0.514 -2.745 0.00 0.00 +0.177 A ATOM 15 C LIG 1 7.268 0.175 -1.848 0.00 0.00 +0.040 A ATOM 16 C LIG 1 5.869 0.057 -1.529 0.00 0.00 +0.003 A ATOM 17 C LIG 1 2.554 0.678 -2.154 0.00 0.00 -0.016 A ENDROOT BRANCH 8 18 ATOM 18 N LIG 1 2.793 -1.674 -4.237 0.00 0.00 -0.203 N ATOM 19 H LIG 1 2.777 -1.992 -3.275 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 1.932 -2.264 -5.139 0.00 0.00 +0.242 C ATOM 21 O LIG 1 1.827 -1.997 -6.330 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 1.071 -3.328 -4.544 0.00 0.00 +0.096 C ENDBRANCH 8 18 BRANCH 2 23 ATOM 23 O LIG 1 -0.253 0.027 0.109 0.00 0.00 -0.468 OA ATOM 24 C LIG 1 -1.277 -0.812 -0.421 0.00 0.00 +0.253 C ENDBRANCH 2 23 BRANCH 3 25 ATOM 25 O LIG 1 1.604 -1.778 1.076 0.00 0.00 -0.465 OA ATOM 26 C LIG 1 1.889 -1.279 2.380 0.00 0.00 +0.253 C ENDBRANCH 3 25 BRANCH 4 27 ATOM 27 O LIG 1 4.068 -1.982 -0.096 0.00 0.00 -0.468 OA ATOM 28 C LIG 1 4.019 -3.283 -0.674 0.00 0.00 +0.253 C ENDBRANCH 4 27 BRANCH 14 29 ATOM 29 O LIG 1 9.357 -0.363 -2.829 0.00 0.00 -0.468 OA ATOM 30 C LIG 1 9.732 0.637 -3.741 0.00 0.00 +0.253 C ENDBRANCH 14 29 TORSDOF 5 ENDMDL MODEL 844 REMARK Name = DCSD000942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.045 1.946 0.432 0.00 0.00 +0.003 A ATOM 2 C LIG 1 0.642 0.791 0.063 0.00 0.00 +0.037 A ATOM 3 C LIG 1 2.057 0.852 -0.291 0.00 0.00 +0.138 C ATOM 4 O LIG 1 2.747 2.057 -0.256 0.00 0.00 -0.475 OA ATOM 5 C LIG 1 4.123 1.649 -0.447 0.00 0.00 +0.210 C ATOM 6 C LIG 1 4.140 0.231 -1.044 0.00 0.00 +0.072 C ATOM 7 C LIG 1 4.397 0.243 -2.547 0.00 0.00 +0.009 C ATOM 8 C LIG 1 2.764 -0.188 -0.709 0.00 0.00 +0.057 C ATOM 9 C LIG 1 2.172 -1.514 -0.798 0.00 0.00 +0.233 C ATOM 10 O LIG 1 2.763 -2.491 -1.227 0.00 0.00 -0.283 OA ATOM 11 C LIG 1 0.755 -1.663 -0.305 0.00 0.00 +0.234 C ATOM 12 O LIG 1 0.355 -2.809 -0.171 0.00 0.00 -0.283 OA ATOM 13 C LIG 1 -0.049 -0.440 0.028 0.00 0.00 +0.041 A ATOM 14 C LIG 1 -1.439 -0.503 0.328 0.00 0.00 -0.023 A ATOM 15 C LIG 1 -2.196 -1.811 0.222 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -3.712 -1.676 0.219 0.00 0.00 +0.005 C ATOM 17 C LIG 1 -4.146 -0.749 1.337 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -3.596 0.683 1.139 0.00 0.00 +0.019 C ATOM 19 C LIG 1 -3.831 1.429 2.474 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -4.400 1.402 0.032 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.109 0.675 0.748 0.00 0.00 -0.027 A ATOM 22 C LIG 1 -1.393 1.886 0.774 0.00 0.00 -0.004 A ENDROOT TORSDOF 0 ENDMDL MODEL 845 REMARK Name = DCSD000943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.304 -0.035 -0.350 0.00 0.00 +0.138 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.979 0.764 -0.467 0.00 0.00 +0.181 C ATOM 3 O LIG 1 1.472 1.364 0.484 0.00 0.00 -0.291 OA BRANCH 2 5 ATOM 4 C LIG 1 2.725 1.494 -2.038 0.00 0.00 +0.003 C ATOM 5 C LIG 1 1.589 0.814 -1.829 0.00 0.00 +0.038 C BRANCH 4 7 ATOM 6 C LIG 1 4.312 2.645 -3.565 0.00 0.00 +0.004 A ATOM 7 C LIG 1 3.402 1.612 -3.342 0.00 0.00 +0.003 A ATOM 8 C LIG 1 3.134 0.689 -4.353 0.00 0.00 +0.040 A ATOM 9 C LIG 1 3.777 0.798 -5.586 0.00 0.00 +0.177 A ATOM 10 C LIG 1 4.687 1.832 -5.809 0.00 0.00 +0.229 A ATOM 11 C LIG 1 4.955 2.755 -4.798 0.00 0.00 +0.045 A BRANCH 9 12 ATOM 12 O LIG 1 3.507 -0.108 -6.566 0.00 0.00 -0.468 OA ATOM 13 C LIG 1 2.564 -1.134 -6.259 0.00 0.00 +0.253 C ENDBRANCH 9 12 BRANCH 10 14 ATOM 14 O LIG 1 5.321 1.950 -7.008 0.00 0.00 -0.283 OA ATOM 15 H LIG 1 5.917 2.716 -6.998 0.00 0.00 +0.000 HD ENDBRANCH 10 14 ENDBRANCH 4 7 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 -0.527 -0.715 0.986 0.00 0.00 +0.181 C ATOM 17 O LIG 1 0.399 -1.128 1.679 0.00 0.00 -0.291 OA BRANCH 16 18 ATOM 18 C LIG 1 -1.952 -0.897 1.391 0.00 0.00 +0.038 C ATOM 19 C LIG 1 -2.256 -1.488 2.555 0.00 0.00 +0.003 C BRANCH 19 20 ATOM 20 C LIG 1 -3.627 -1.707 3.051 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -4.702 -1.683 2.163 0.00 0.00 +0.040 A ATOM 22 C LIG 1 -5.999 -1.887 2.633 0.00 0.00 +0.177 A ATOM 23 C LIG 1 -6.221 -2.115 3.991 0.00 0.00 +0.229 A ATOM 24 C LIG 1 -5.146 -2.139 4.879 0.00 0.00 +0.045 A ATOM 25 C LIG 1 -3.849 -1.935 4.409 0.00 0.00 +0.004 A BRANCH 22 26 ATOM 26 O LIG 1 -7.042 -1.863 1.756 0.00 0.00 -0.468 OA ATOM 27 C LIG 1 -6.731 -1.624 0.385 0.00 0.00 +0.253 C ENDBRANCH 22 26 BRANCH 23 28 ATOM 28 O LIG 1 -7.483 -2.317 4.463 0.00 0.00 -0.283 OA ATOM 29 H LIG 1 -7.464 -2.459 5.422 0.00 0.00 +0.000 HD ENDBRANCH 23 28 ENDBRANCH 19 20 ENDBRANCH 16 18 ENDBRANCH 1 16 TORSDOF 10 ENDMDL MODEL 846 REMARK Name = DCSD000944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.176 0.096 2.990 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -0.559 0.617 1.951 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.623 0.364 0.667 0.00 0.00 +0.037 A ATOM 4 N LIG 1 0.315 -0.732 0.280 0.00 0.00 -0.300 N ATOM 5 C LIG 1 1.209 -1.393 1.467 0.00 0.00 +0.261 A ATOM 6 O LIG 1 1.987 -2.295 1.213 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 0.292 -1.072 -1.026 0.00 0.00 +0.106 C ATOM 8 C LIG 1 -0.453 -0.592 -2.212 0.00 0.00 +0.053 C ATOM 9 C LIG 1 0.191 0.663 -2.708 0.00 0.00 +0.087 C ATOM 10 N LIG 1 0.274 2.099 -2.325 0.00 0.00 -0.218 NA ATOM 11 C LIG 1 -0.636 2.027 -1.149 0.00 0.00 +0.090 C ATOM 12 C LIG 1 -1.641 -0.021 -1.487 0.00 0.00 +0.002 C ATOM 13 C LIG 1 -1.485 1.029 -0.422 0.00 0.00 +0.070 C ATOM 14 C LIG 1 0.952 -0.790 2.761 0.00 0.00 +0.061 A ENDROOT TORSDOF 0 ENDMDL MODEL 847 REMARK Name = DCSD000945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.949 1.464 0.515 0.00 0.00 +0.220 C ATOM 2 C LIG 1 1.663 2.124 1.010 0.00 0.00 +0.241 C ATOM 3 C LIG 1 1.798 2.584 2.461 0.00 0.00 +0.271 C ATOM 4 O LIG 1 2.942 3.420 2.626 0.00 0.00 -0.326 OA ATOM 5 C LIG 1 4.163 2.747 2.311 0.00 0.00 +0.180 C ATOM 6 C LIG 1 4.172 2.324 0.838 0.00 0.00 +0.214 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 5.340 1.561 0.547 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 5.301 0.772 1.109 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 2 9 ATOM 9 O LIG 1 1.387 3.248 0.176 0.00 0.00 -0.215 OA ATOM 10 H LIG 1 0.569 3.645 0.513 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 1 11 ATOM 11 O LIG 1 2.876 1.296 -0.902 0.00 0.00 -0.217 OA ATOM 12 H LIG 1 2.094 0.749 -1.072 0.00 0.00 +0.000 HD ENDBRANCH 1 11 BRANCH 5 13 ATOM 13 C LIG 1 5.303 3.705 2.642 0.00 0.00 +0.177 C BRANCH 13 14 ATOM 14 O LIG 1 5.215 4.053 4.012 0.00 0.00 -0.326 OA BRANCH 14 15 ATOM 15 C LIG 1 6.252 4.950 4.395 0.00 0.00 +0.270 C ATOM 16 O LIG 1 7.465 4.226 4.597 0.00 0.00 -0.326 OA ATOM 17 C LIG 1 8.552 5.073 4.975 0.00 0.00 +0.183 C ATOM 18 C LIG 1 8.253 5.754 6.314 0.00 0.00 +0.214 C ATOM 19 C LIG 1 6.932 6.522 6.248 0.00 0.00 +0.220 C ATOM 20 C LIG 1 5.814 5.648 5.682 0.00 0.00 +0.241 C BRANCH 20 21 ATOM 21 O LIG 1 4.687 6.481 5.412 0.00 0.00 -0.215 OA ATOM 22 H LIG 1 4.982 7.142 4.767 0.00 0.00 +0.000 HD ENDBRANCH 20 21 BRANCH 19 23 ATOM 23 O LIG 1 6.581 6.936 7.570 0.00 0.00 -0.217 OA ATOM 24 H LIG 1 7.304 7.501 7.880 0.00 0.00 +0.000 HD ENDBRANCH 19 23 BRANCH 18 25 ATOM 25 O LIG 1 8.150 4.785 7.354 0.00 0.00 -0.218 OA ATOM 26 H LIG 1 8.997 4.313 7.376 0.00 0.00 +0.000 HD ENDBRANCH 18 25 BRANCH 17 27 ATOM 27 C LIG 1 8.755 6.080 3.847 0.00 0.00 +0.214 C BRANCH 27 28 ATOM 28 O LIG 1 10.068 6.601 3.938 0.00 0.00 -0.218 OA ATOM 29 H LIG 1 10.174 7.238 3.211 0.00 0.00 +0.000 HD ENDBRANCH 27 28 ENDBRANCH 17 27 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 5 13 BRANCH 3 30 ATOM 30 O LIG 1 1.929 1.421 3.277 0.00 0.00 -0.303 OA BRANCH 30 31 ATOM 31 C LIG 1 1.381 1.633 4.569 0.00 0.00 +0.252 C ATOM 32 O LIG 1 1.597 2.993 4.979 0.00 0.00 -0.327 OA ATOM 33 C LIG 1 0.415 3.489 5.636 0.00 0.00 +0.183 C ATOM 34 C LIG 1 -0.629 2.375 5.592 0.00 0.00 +0.217 C ATOM 35 C LIG 1 -0.138 1.472 4.475 0.00 0.00 +0.238 C BRANCH 35 36 ATOM 36 O LIG 1 -0.553 0.143 4.758 0.00 0.00 -0.215 OA ATOM 37 H LIG 1 -0.227 -0.413 4.031 0.00 0.00 +0.000 HD ENDBRANCH 35 36 BRANCH 34 38 ATOM 38 O LIG 1 -1.891 2.922 5.221 0.00 0.00 -0.217 OA ATOM 39 H LIG 1 -1.746 3.423 4.403 0.00 0.00 +0.000 HD ENDBRANCH 34 38 BRANCH 31 40 ATOM 40 C LIG 1 2.068 0.700 5.558 0.00 0.00 +0.241 C BRANCH 40 41 ATOM 41 O LIG 1 3.461 0.955 5.528 0.00 0.00 -0.215 OA ATOM 42 H LIG 1 3.875 0.349 6.165 0.00 0.00 +0.000 HD ENDBRANCH 40 41 ENDBRANCH 31 40 BRANCH 33 43 ATOM 43 C LIG 1 0.804 3.891 7.052 0.00 0.00 +0.214 C BRANCH 43 44 ATOM 44 O LIG 1 1.780 4.917 6.981 0.00 0.00 -0.218 OA ATOM 45 H LIG 1 2.010 5.154 7.895 0.00 0.00 +0.000 HD ENDBRANCH 43 44 ENDBRANCH 33 43 ENDBRANCH 30 31 ENDBRANCH 3 30 TORSDOF 19 ENDMDL MODEL 848 REMARK Name = DCSD000946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.931 0.911 2.655 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -2.757 -0.212 2.733 0.00 0.00 +0.038 A ATOM 3 C LIG 1 -3.801 -0.340 3.735 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -4.567 -1.433 3.772 0.00 0.00 +0.082 A ATOM 5 C LIG 1 -4.391 -2.542 2.816 0.00 0.00 +0.346 A ATOM 6 O LIG 1 -3.386 -2.398 1.865 0.00 0.00 -0.418 OA ATOM 7 O LIG 1 -5.103 -3.540 2.862 0.00 0.00 -0.244 OA ATOM 8 C LIG 1 -2.573 -1.247 1.819 0.00 0.00 +0.191 A ATOM 9 C LIG 1 -1.590 -1.188 0.833 0.00 0.00 +0.268 A ATOM 10 C LIG 1 -0.771 -0.063 0.762 0.00 0.00 +0.237 A ATOM 11 C LIG 1 -0.941 0.984 1.671 0.00 0.00 +0.046 A ENDROOT BRANCH 9 12 ATOM 12 O LIG 1 -1.431 -2.213 -0.049 0.00 0.00 -0.280 OA ATOM 13 H LIG 1 -0.709 -2.015 -0.666 0.00 0.00 +0.000 HD ENDBRANCH 9 12 BRANCH 10 14 ATOM 14 O LIG 1 0.201 0.027 -0.188 0.00 0.00 -0.283 OA ATOM 15 H LIG 1 0.679 0.867 -0.099 0.00 0.00 +0.000 HD ENDBRANCH 10 14 TORSDOF 2 ENDMDL MODEL 849 REMARK Name = DCSD000947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 8.117 2.319 4.580 0.00 0.00 -0.333 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 6.812 2.124 4.934 0.00 0.00 +0.117 C ATOM 3 C LIG 1 5.911 3.193 5.231 0.00 0.00 +0.026 C ATOM 4 C LIG 1 4.720 3.424 6.091 0.00 0.00 +0.015 C ATOM 5 C LIG 1 4.075 1.904 6.513 0.00 0.00 -0.007 C ATOM 6 C LIG 1 2.793 1.454 5.659 0.00 0.00 +0.014 C ATOM 7 C LIG 1 1.619 2.545 5.467 0.00 0.00 +0.038 C ATOM 8 C LIG 1 0.601 2.221 4.303 0.00 0.00 +0.125 C ATOM 9 O LIG 1 -0.261 3.221 4.189 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 1.228 1.736 2.803 0.00 0.00 +0.057 C ATOM 11 C LIG 1 2.660 1.221 2.958 0.00 0.00 +0.154 C ATOM 12 O LIG 1 3.333 0.766 2.006 0.00 0.00 -0.223 OA ATOM 13 C LIG 1 0.269 0.557 2.447 0.00 0.00 +0.027 C ATOM 14 C LIG 1 -0.432 0.127 3.602 0.00 0.00 +0.007 C ATOM 15 C LIG 1 1.170 2.887 1.737 0.00 0.00 +0.005 C ATOM 16 C LIG 1 -0.202 1.015 4.602 0.00 0.00 +0.030 C ATOM 17 C LIG 1 2.339 3.812 5.256 0.00 0.00 -0.002 C ATOM 18 C LIG 1 3.131 1.117 4.274 0.00 0.00 +0.029 C ATOM 19 C LIG 1 5.186 0.920 6.282 0.00 0.00 +0.002 C ATOM 20 C LIG 1 3.684 1.947 8.030 0.00 0.00 -0.001 C ATOM 21 C LIG 1 3.626 4.165 5.487 0.00 0.00 -0.004 C ATOM 22 C LIG 1 6.367 0.942 5.583 0.00 0.00 +0.030 C BRANCH 13 23 ATOM 23 C LIG 1 0.101 -0.045 1.173 0.00 0.00 +0.005 C ATOM 24 C LIG 1 -0.854 -1.023 0.823 0.00 0.00 +0.231 C ATOM 25 O LIG 1 -1.304 -1.093 -0.432 0.00 0.00 -0.441 OA ATOM 26 C LIG 1 -0.603 -0.065 -1.042 0.00 0.00 +0.341 C ATOM 27 O LIG 1 -0.644 0.304 -2.202 0.00 0.00 -0.245 OA ATOM 28 C LIG 1 0.221 0.513 0.006 0.00 0.00 +0.077 C ENDBRANCH 13 23 ENDBRANCH 1 2 BRANCH 1 33 ATOM 29 C LIG 1 9.111 5.178 1.665 0.00 0.00 +0.175 C ATOM 30 C LIG 1 10.163 4.785 2.586 0.00 0.00 +0.186 C ATOM 31 O LIG 1 11.362 4.815 2.238 0.00 0.00 -0.220 OA ATOM 32 C LIG 1 9.669 3.819 3.479 0.00 0.00 +0.097 C ATOM 33 C LIG 1 8.389 3.253 3.619 0.00 0.00 +0.238 C ATOM 34 O LIG 1 7.410 3.700 2.729 0.00 0.00 -0.330 OA ATOM 35 C LIG 1 7.742 4.663 1.754 0.00 0.00 +0.147 C ATOM 36 C LIG 1 6.596 5.083 0.823 0.00 0.00 +0.035 C BRANCH 29 37 ATOM 37 O LIG 1 9.374 6.117 0.691 0.00 0.00 -0.328 OA BRANCH 37 42 ATOM 38 C LIG 1 8.353 10.142 1.336 0.00 0.00 +0.175 C ATOM 39 C LIG 1 8.953 9.813 0.056 0.00 0.00 +0.186 C ATOM 40 O LIG 1 9.634 10.653 -0.568 0.00 0.00 -0.220 OA ATOM 41 C LIG 1 9.242 8.439 0.012 0.00 0.00 +0.097 C ATOM 42 C LIG 1 9.015 7.411 0.946 0.00 0.00 +0.238 C ATOM 43 O LIG 1 8.400 7.783 2.143 0.00 0.00 -0.330 OA ATOM 44 C LIG 1 8.054 9.133 2.357 0.00 0.00 +0.147 C ATOM 45 C LIG 1 7.386 9.439 3.706 0.00 0.00 +0.035 C BRANCH 38 46 ATOM 46 O LIG 1 7.995 11.451 1.575 0.00 0.00 -0.328 OA BRANCH 46 50 ATOM 47 C LIG 1 3.473 10.112 0.277 0.00 0.00 +0.035 C ATOM 48 C LIG 1 4.405 11.258 0.724 0.00 0.00 +0.151 C ATOM 49 O LIG 1 5.744 10.864 0.937 0.00 0.00 -0.330 OA ATOM 50 C LIG 1 6.687 11.799 1.365 0.00 0.00 +0.238 C ATOM 51 C LIG 1 6.210 13.105 1.576 0.00 0.00 +0.097 C ATOM 52 C LIG 1 4.933 13.680 1.437 0.00 0.00 +0.190 C ATOM 53 O LIG 1 4.573 14.610 2.195 0.00 0.00 -0.220 OA ATOM 54 C LIG 1 3.992 12.653 0.982 0.00 0.00 +0.209 C ATOM 55 O LIG 1 2.858 13.010 0.575 0.00 0.00 -0.218 OA ENDBRANCH 46 50 ENDBRANCH 38 46 ENDBRANCH 37 42 ENDBRANCH 29 37 ENDBRANCH 1 33 TORSDOF 7 ENDMDL MODEL 850 REMARK Name = DCSD000949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.290 -1.687 -0.352 0.00 0.00 +0.003 A ATOM 2 C LIG 1 0.956 -0.463 0.226 0.00 0.00 +0.038 A ATOM 3 C LIG 1 1.848 0.168 1.093 0.00 0.00 +0.151 A ATOM 4 C LIG 1 3.081 -0.428 1.384 0.00 0.00 +0.077 A ATOM 5 C LIG 1 4.019 0.248 2.304 0.00 0.00 +0.202 C ATOM 6 O LIG 1 3.727 1.324 2.810 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 5.317 -0.392 2.602 0.00 0.00 +0.077 A ATOM 8 C LIG 1 6.215 0.238 3.472 0.00 0.00 +0.152 A ATOM 9 C LIG 1 7.442 -0.359 3.759 0.00 0.00 +0.044 A ATOM 10 C LIG 1 7.777 -1.583 3.182 0.00 0.00 +0.083 A ATOM 11 C LIG 1 6.885 -2.214 2.315 0.00 0.00 +0.010 A ATOM 12 C LIG 1 5.652 -1.618 2.024 0.00 0.00 +0.045 A ATOM 13 C LIG 1 4.713 -2.294 1.104 0.00 0.00 +0.196 C ATOM 14 O LIG 1 5.007 -3.368 0.595 0.00 0.00 -0.287 OA ATOM 15 C LIG 1 3.416 -1.654 0.806 0.00 0.00 +0.045 A ATOM 16 C LIG 1 2.518 -2.284 -0.064 0.00 0.00 +0.004 A ENDROOT BRANCH 10 17 ATOM 17 C LIG 1 9.072 -2.211 3.488 0.00 0.00 +0.388 C ATOM 18 O LIG 1 9.357 -3.342 2.942 0.00 0.00 -0.241 OA ATOM 19 O LIG 1 9.879 -1.608 4.291 0.00 0.00 -0.241 OA ENDBRANCH 10 17 BRANCH 3 20 ATOM 20 O LIG 1 1.457 1.362 1.622 0.00 0.00 -0.424 OA BRANCH 20 21 ATOM 21 C LIG 1 0.762 1.249 2.837 0.00 0.00 +0.322 C ATOM 22 O LIG 1 0.499 0.204 3.417 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 0.377 2.610 3.335 0.00 0.00 +0.122 C ENDBRANCH 20 21 ENDBRANCH 3 20 BRANCH 8 24 ATOM 24 O LIG 1 5.953 1.435 4.071 0.00 0.00 -0.424 OA BRANCH 24 25 ATOM 25 C LIG 1 5.312 1.323 5.315 0.00 0.00 +0.322 C ATOM 26 O LIG 1 4.990 0.277 5.864 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 5.069 2.686 5.890 0.00 0.00 +0.122 C ENDBRANCH 24 25 ENDBRANCH 8 24 TORSDOF 5 ENDMDL MODEL 851 REMARK Name = DCSD000950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.518 -2.284 -0.064 0.00 0.00 -0.001 A ATOM 2 C LIG 1 1.290 -1.687 -0.352 0.00 0.00 -0.019 A ATOM 3 C LIG 1 0.333 -2.358 -1.278 0.00 0.00 +0.031 C ATOM 4 C LIG 1 0.956 -0.463 0.226 0.00 0.00 +0.038 A ATOM 5 C LIG 1 1.848 0.168 1.093 0.00 0.00 +0.199 A ATOM 6 C LIG 1 3.081 -0.428 1.384 0.00 0.00 +0.081 A ATOM 7 C LIG 1 4.019 0.248 2.304 0.00 0.00 +0.202 C ATOM 8 O LIG 1 3.726 1.323 2.810 0.00 0.00 -0.286 OA ATOM 9 C LIG 1 5.317 -0.392 2.602 0.00 0.00 +0.081 A ATOM 10 C LIG 1 6.215 0.238 3.472 0.00 0.00 +0.202 A ATOM 11 C LIG 1 7.442 -0.359 3.759 0.00 0.00 +0.084 A ATOM 12 C LIG 1 7.777 -1.583 3.182 0.00 0.00 +0.199 A ATOM 13 C LIG 1 6.885 -2.214 2.315 0.00 0.00 +0.045 A ATOM 14 C LIG 1 5.652 -1.618 2.024 0.00 0.00 +0.048 A ATOM 15 C LIG 1 4.713 -2.294 1.104 0.00 0.00 +0.196 C ATOM 16 O LIG 1 5.008 -3.369 0.596 0.00 0.00 -0.287 OA ATOM 17 C LIG 1 3.416 -1.654 0.806 0.00 0.00 +0.045 A ENDROOT BRANCH 5 18 ATOM 18 O LIG 1 1.457 1.363 1.621 0.00 0.00 -0.286 OA ATOM 19 H LIG 1 2.147 1.712 2.206 0.00 0.00 +0.000 HD ENDBRANCH 5 18 BRANCH 10 20 ATOM 20 O LIG 1 5.953 1.435 4.071 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 5.079 1.758 3.803 0.00 0.00 +0.000 HD ENDBRANCH 10 20 BRANCH 12 22 ATOM 22 O LIG 1 8.975 -2.163 3.465 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 9.061 -3.005 2.991 0.00 0.00 +0.000 HD ENDBRANCH 12 22 TORSDOF 3 ENDMDL MODEL 852 REMARK Name = DCSD000951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.941 -1.140 -1.396 0.00 0.00 +0.114 C ATOM 2 N LIG 1 -1.129 0.067 -1.211 0.00 0.00 -0.293 N ATOM 3 C LIG 1 0.258 -0.066 -0.734 0.00 0.00 +0.216 C ATOM 4 N LIG 1 0.895 1.316 -0.528 0.00 0.00 -0.262 N ATOM 5 C LIG 1 0.561 2.436 -1.288 0.00 0.00 +0.251 C ATOM 6 O LIG 1 1.188 3.494 -1.287 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.694 2.315 -2.057 0.00 0.00 +0.067 A ATOM 8 C LIG 1 -1.271 3.357 -2.883 0.00 0.00 +0.006 A ATOM 9 C LIG 1 -2.330 3.335 -3.459 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -3.120 2.207 -3.349 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -2.718 1.288 -2.680 0.00 0.00 +0.015 A ATOM 12 C LIG 1 1.846 1.283 0.441 0.00 0.00 +0.100 C ATOM 13 C LIG 1 2.201 0.467 1.465 0.00 0.00 +0.049 C ATOM 14 C LIG 1 1.453 -0.704 1.579 0.00 0.00 -0.003 C ATOM 15 C LIG 1 1.410 -1.716 2.420 0.00 0.00 +0.015 A ATOM 16 C LIG 1 0.339 -2.570 1.836 0.00 0.00 +0.081 A ATOM 17 N LIG 1 -0.235 -2.163 0.758 0.00 0.00 -0.247 NA ATOM 18 C LIG 1 0.051 -3.799 2.548 0.00 0.00 +0.019 A ATOM 19 C LIG 1 0.651 -4.098 3.552 0.00 0.00 +0.002 A ATOM 20 C LIG 1 1.649 -3.295 4.090 0.00 0.00 +0.000 A ATOM 21 C LIG 1 1.994 -2.245 3.602 0.00 0.00 +0.001 A ATOM 22 C LIG 1 0.408 -0.963 0.518 0.00 0.00 +0.085 C ATOM 23 C LIG 1 -1.466 1.192 -1.939 0.00 0.00 +0.053 A ENDROOT TORSDOF 0 ENDMDL MODEL 853 REMARK Name = DCSD000952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.177 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.229 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.044 -2.231 -0.094 0.00 0.00 +0.007 C ATOM 8 C LIG 1 5.257 -2.486 0.446 0.00 0.00 +0.086 C BRANCH 8 9 ATOM 9 C LIG 1 6.400 -3.113 -0.367 0.00 0.00 +0.388 C ATOM 10 O LIG 1 7.493 -3.308 0.234 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 6.097 -3.362 -1.571 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 4 12 ATOM 12 O LIG 1 1.769 -1.104 4.037 0.00 0.00 -0.468 OA ATOM 13 C LIG 1 2.866 -1.731 4.699 0.00 0.00 +0.253 C ENDBRANCH 4 12 BRANCH 5 14 ATOM 14 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.283 OA ATOM 15 H LIG 1 -0.923 0.446 1.958 0.00 0.00 +0.000 HD ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 854 REMARK Name = DCSD000953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.206 -3.567 4.495 0.00 0.00 +0.187 A ATOM 2 O LIG 1 -0.708 -2.880 3.401 0.00 0.00 -0.450 OA ATOM 3 C LIG 1 0.140 -2.065 2.696 0.00 0.00 +0.152 A ATOM 4 C LIG 1 1.484 -1.906 3.026 0.00 0.00 +0.077 A ATOM 5 C LIG 1 2.025 -2.643 4.179 0.00 0.00 +0.240 A ATOM 6 O LIG 1 3.199 -2.547 4.513 0.00 0.00 -0.283 OA ATOM 7 C LIG 1 2.301 -1.062 2.270 0.00 0.00 +0.010 A ATOM 8 C LIG 1 1.762 -0.376 1.181 0.00 0.00 +0.042 A ATOM 9 C LIG 1 0.416 -0.535 0.849 0.00 0.00 +0.199 A ATOM 10 C LIG 1 -0.397 -1.379 1.606 0.00 0.00 +0.080 A ATOM 11 C LIG 1 1.071 -3.508 4.913 0.00 0.00 +0.268 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -1.526 -4.193 6.505 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.219 -4.405 5.161 0.00 0.00 +0.041 A ATOM 14 C LIG 1 -1.873 -5.409 4.447 0.00 0.00 +0.049 A ATOM 15 C LIG 1 -2.833 -6.201 5.077 0.00 0.00 +0.234 A ATOM 16 C LIG 1 -3.140 -5.989 6.420 0.00 0.00 +0.234 A ATOM 17 C LIG 1 -2.486 -4.984 7.135 0.00 0.00 +0.045 A BRANCH 15 18 ATOM 18 O LIG 1 -3.464 -7.179 4.369 0.00 0.00 -0.283 OA ATOM 19 H LIG 1 -3.138 -7.197 3.456 0.00 0.00 +0.000 HD ENDBRANCH 15 18 BRANCH 16 20 ATOM 20 O LIG 1 -4.076 -6.755 7.047 0.00 0.00 -0.283 OA ATOM 21 H LIG 1 -4.169 -6.480 7.973 0.00 0.00 +0.000 HD ENDBRANCH 16 20 ENDBRANCH 1 13 BRANCH 9 22 ATOM 22 O LIG 1 -0.105 0.136 -0.215 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 0.579 0.679 -0.638 0.00 0.00 +0.000 HD ENDBRANCH 9 22 BRANCH 11 24 ATOM 24 O LIG 1 1.546 -4.230 5.987 0.00 0.00 -0.280 OA ATOM 25 H LIG 1 2.482 -4.046 6.119 0.00 0.00 +0.000 HD ENDBRANCH 11 24 TORSDOF 5 ENDMDL MODEL 855 REMARK Name = DCSD000954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.450 -2.285 3.568 0.00 0.00 +0.077 A ATOM 2 C LIG 1 -3.762 -0.969 3.676 0.00 0.00 +0.202 A ATOM 3 O LIG 1 -4.026 -0.161 4.557 0.00 0.00 -0.286 OA ATOM 4 C LIG 1 -2.724 -0.686 2.667 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -2.434 -1.651 1.703 0.00 0.00 +0.152 A ATOM 6 O LIG 1 -3.079 -2.860 1.648 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 -1.454 -1.406 0.741 0.00 0.00 +0.080 A ATOM 8 C LIG 1 -0.764 -0.193 0.747 0.00 0.00 +0.199 A ATOM 9 C LIG 1 -1.054 0.772 1.713 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -2.034 0.529 2.676 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -4.058 -3.104 2.580 0.00 0.00 +0.183 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -5.399 -3.824 5.270 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -5.531 -2.677 4.487 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.687 -1.901 4.575 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -7.711 -2.272 5.446 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -7.580 -3.419 6.229 0.00 0.00 +0.139 A ATOM 17 C LIG 1 -6.424 -4.195 6.141 0.00 0.00 +0.037 A BRANCH 16 18 ATOM 18 O LIG 1 -8.579 -3.781 7.078 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 -9.733 -2.943 7.118 0.00 0.00 +0.253 C ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 8 20 ATOM 20 O LIG 1 0.193 0.050 -0.189 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 0.580 0.929 -0.055 0.00 0.00 +0.000 HD ENDBRANCH 8 20 TORSDOF 3 ENDMDL MODEL 856 REMARK Name = DCSD000955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.744 1.434 0.737 0.00 0.00 +0.200 C ATOM 2 N LIG 1 0.766 0.746 1.456 0.00 0.00 -0.219 NA ATOM 3 C LIG 1 0.089 0.126 0.547 0.00 0.00 +0.143 C ATOM 4 C LIG 1 -1.073 -0.774 0.601 0.00 0.00 +0.139 C ATOM 5 S LIG 1 -1.698 -1.107 2.110 0.00 0.00 -0.028 S ATOM 6 N LIG 1 -1.526 -1.251 -0.610 0.00 0.00 -0.215 NA ATOM 7 C LIG 1 -0.906 -0.880 -1.700 0.00 0.00 +0.201 C ATOM 8 N LIG 1 0.191 -0.039 -1.833 0.00 0.00 -0.203 NA ATOM 9 C LIG 1 0.679 0.453 -0.749 0.00 0.00 +0.185 C ATOM 10 N LIG 1 1.734 1.294 -0.559 0.00 0.00 -0.203 NA ENDROOT TORSDOF 0 ENDMDL MODEL 857 REMARK Name = DCSD000956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.052 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.238 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.273 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.238 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.052 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.086 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 -0.288 0.162 -0.198 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -0.227 0.167 -1.485 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -1.272 0.684 0.449 0.00 0.00 -0.240 OA ENDBRANCH 6 7 BRANCH 2 10 ATOM 10 O LIG 1 3.968 -2.188 -0.061 0.00 0.00 -0.283 OA ATOM 11 H LIG 1 3.845 -2.090 -1.018 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 3 12 ATOM 12 O LIG 1 3.892 -2.232 2.706 0.00 0.00 -0.280 OA ATOM 13 H LIG 1 3.717 -2.167 3.658 0.00 0.00 +0.000 HD ENDBRANCH 3 12 BRANCH 4 14 ATOM 14 O LIG 1 1.745 -1.094 4.037 0.00 0.00 -0.283 OA ATOM 15 H LIG 1 0.935 -0.658 4.345 0.00 0.00 +0.000 HD ENDBRANCH 4 14 TORSDOF 4 ENDMDL MODEL 858 REMARK Name = DCSD000957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.322 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.185 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.214 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.221 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 1.486 -1.781 -1.437 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.826 -1.944 2.445 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.451 OA BRANCH 13 18 ATOM 14 C LIG 1 -0.900 1.699 5.595 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -2.182 2.228 5.440 0.00 0.00 +0.011 A ATOM 16 C LIG 1 -2.759 2.296 4.172 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -2.055 1.835 3.059 0.00 0.00 +0.037 A ATOM 18 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -0.197 1.237 4.483 0.00 0.00 +0.037 A BRANCH 15 20 ATOM 20 C LIG 1 -2.934 2.722 6.629 0.00 0.00 +0.209 C BRANCH 20 21 ATOM 21 O LIG 1 -3.415 1.612 7.378 0.00 0.00 -0.215 OA ATOM 22 H LIG 1 -3.896 1.976 8.138 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 13 18 ENDBRANCH 1 13 BRANCH 3 23 ATOM 23 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.214 C BRANCH 23 24 ATOM 24 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 25 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 9 ENDMDL MODEL 859 REMARK Name = DCSD000958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.005 -0.725 -0.949 0.00 0.00 -0.032 C ATOM 2 C LIG 1 1.891 -0.456 0.514 0.00 0.00 +0.031 C ATOM 3 C LIG 1 0.404 -0.732 0.784 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.312 -0.496 -0.566 0.00 0.00 +0.095 C ATOM 5 C LIG 1 -0.887 0.929 -0.675 0.00 0.00 +0.294 C ATOM 6 O LIG 1 -1.681 1.307 0.457 0.00 0.00 -0.449 OA ATOM 7 C LIG 1 -1.150 0.983 1.675 0.00 0.00 +0.177 C ATOM 8 C LIG 1 -0.179 0.089 1.884 0.00 0.00 +0.091 C ATOM 9 C LIG 1 0.806 -0.751 -1.547 0.00 0.00 -0.010 C ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 0.251 -0.139 3.264 0.00 0.00 +0.340 C ATOM 11 O LIG 1 0.211 0.717 4.136 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 0.680 -1.421 3.381 0.00 0.00 -0.442 OA ATOM 13 C LIG 1 1.136 -1.800 4.684 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 8 10 BRANCH 5 14 ATOM 14 O LIG 1 -1.700 0.990 -1.848 0.00 0.00 -0.293 OA BRANCH 14 15 ATOM 15 C LIG 1 -1.700 2.294 -2.406 0.00 0.00 +0.272 C ATOM 16 O LIG 1 -2.203 3.227 -1.452 0.00 0.00 -0.326 OA ATOM 17 C LIG 1 -2.221 4.566 -1.950 0.00 0.00 +0.183 C ATOM 18 C LIG 1 -3.156 4.671 -3.159 0.00 0.00 +0.214 C ATOM 19 C LIG 1 -2.756 3.667 -4.242 0.00 0.00 +0.220 C ATOM 20 C LIG 1 -2.578 2.267 -3.657 0.00 0.00 +0.241 C BRANCH 18 21 ATOM 21 O LIG 1 -3.096 5.978 -3.723 0.00 0.00 -0.218 OA ATOM 22 H LIG 1 -2.180 6.112 -4.012 0.00 0.00 +0.000 HD ENDBRANCH 18 21 BRANCH 19 23 ATOM 23 O LIG 1 -3.785 3.635 -5.232 0.00 0.00 -0.217 OA ATOM 24 H LIG 1 -4.594 3.360 -4.776 0.00 0.00 +0.000 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 O LIG 1 -1.969 1.441 -4.649 0.00 0.00 -0.215 OA ATOM 26 H LIG 1 -1.115 1.849 -4.859 0.00 0.00 +0.000 HD ENDBRANCH 20 25 BRANCH 17 27 ATOM 27 C LIG 1 -2.662 5.468 -0.801 0.00 0.00 +0.214 C BRANCH 27 28 ATOM 28 O LIG 1 -1.754 5.304 0.274 0.00 0.00 -0.218 OA ATOM 29 H LIG 1 -2.055 5.886 0.992 0.00 0.00 +0.000 HD ENDBRANCH 27 28 ENDBRANCH 17 27 ENDBRANCH 14 15 ENDBRANCH 5 14 BRANCH 9 30 ATOM 30 C LIG 1 0.551 -1.000 -2.991 0.00 0.00 +0.204 C BRANCH 30 31 ATOM 31 O LIG 1 -0.274 -2.144 -3.154 0.00 0.00 -0.215 OA ATOM 32 H LIG 1 -0.409 -2.260 -4.108 0.00 0.00 +0.000 HD ENDBRANCH 30 31 ENDBRANCH 9 30 TORSDOF 11 ENDMDL MODEL 860 REMARK Name = DCSD000959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 0.629 1.086 -0.286 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 O UNK 1 0.292 2.482 -0.257 0.00 0.00 -0.218 OA ATOM 3 H UNK 1 -0.318 2.592 0.485 0.00 0.00 -0.020 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C UNK 1 1.290 0.709 1.051 0.00 0.00 +0.169 C BRANCH 4 5 ATOM 5 N UNK 1 0.394 0.849 2.194 0.00 0.00 -0.122 NA ATOM 6 H UNK 1 -0.556 0.564 2.084 0.00 0.00 +0.000 HD ATOM 7 H UNK 1 0.797 1.026 3.089 0.00 0.00 +0.000 HD ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 C UNK 1 2.472 1.613 1.324 0.00 0.00 +0.229 C ATOM 9 O UNK 1 2.549 2.339 2.311 0.00 0.00 -0.287 OA ENDBRANCH 4 8 ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 C UNK 1 -0.655 0.300 -0.625 0.00 0.00 +0.103 C BRANCH 10 11 ATOM 11 O UNK 1 -0.944 0.523 -2.012 0.00 0.00 -0.217 OA ATOM 12 H UNK 1 -0.222 0.109 -2.505 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C UNK 1 -0.593 -1.214 -0.365 0.00 0.00 +0.484 C BRANCH 13 14 ATOM 14 O UNK 1 0.498 -1.792 -1.084 0.00 0.00 -0.217 OA ATOM 15 H UNK 1 1.296 -1.330 -0.785 0.00 0.00 +0.000 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C UNK 1 -1.866 -1.927 -0.819 0.00 0.00 +0.217 C BRANCH 16 17 ATOM 17 O UNK 1 -1.936 -3.197 -0.180 0.00 0.00 -0.217 OA ATOM 18 H UNK 1 -2.753 -3.619 -0.490 0.00 0.00 +0.000 HD ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 10 13 ENDBRANCH 1 10 TORSDOF 10 ENDMDL MODEL 861 REMARK Name = DCSD000960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.584 -1.611 0.626 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -4.216 -2.188 0.101 0.00 0.00 +0.025 C ATOM 3 C LIG 1 -3.075 -1.029 0.221 0.00 0.00 +0.015 C ATOM 4 C LIG 1 -2.409 -0.778 1.742 0.00 0.00 -0.000 C ATOM 5 C LIG 1 -0.933 -0.093 1.700 0.00 0.00 +0.076 C ATOM 6 C LIG 1 0.220 -0.951 0.822 0.00 0.00 +0.006 C ATOM 7 C LIG 1 1.535 -0.123 0.415 0.00 0.00 +0.015 C ATOM 8 C LIG 1 1.141 1.263 -0.199 0.00 0.00 -0.046 C ATOM 9 C LIG 1 1.902 1.939 -1.358 0.00 0.00 +0.033 C ATOM 10 C LIG 1 2.673 0.945 -2.509 0.00 0.00 -0.000 C ATOM 11 C LIG 1 2.754 -0.357 -1.852 0.00 0.00 +0.000 C ATOM 12 C LIG 1 4.017 1.535 -2.727 0.00 0.00 +0.001 C ATOM 13 C LIG 1 4.750 2.511 -2.100 0.00 0.00 +0.011 C ATOM 14 C LIG 1 4.335 3.357 -0.962 0.00 0.00 +0.094 C ATOM 15 C LIG 1 4.410 4.865 -1.258 0.00 0.00 +0.011 C ATOM 16 C LIG 1 1.818 0.904 -3.801 0.00 0.00 +0.000 C ATOM 17 C LIG 1 2.943 2.859 -0.791 0.00 0.00 +0.011 C ATOM 18 C LIG 1 0.029 1.710 0.297 0.00 0.00 +0.028 C ATOM 19 C LIG 1 2.298 -0.784 -0.649 0.00 0.00 +0.004 C ATOM 20 C LIG 1 2.443 0.181 1.660 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -0.559 -1.350 -0.368 0.00 0.00 +0.000 C ATOM 22 C LIG 1 0.641 -2.237 1.634 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -1.052 1.369 1.162 0.00 0.00 +0.168 C ATOM 24 O LIG 1 -1.897 2.202 1.444 0.00 0.00 -0.292 OA ATOM 25 C LIG 1 -2.353 -2.131 2.326 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -2.945 -3.298 1.964 0.00 0.00 +0.033 C ATOM 27 C LIG 1 -3.393 0.080 2.614 0.00 0.00 -0.000 C ATOM 28 C LIG 1 -1.895 -1.361 -0.606 0.00 0.00 -0.004 C ATOM 29 C LIG 1 -3.827 -3.475 0.877 0.00 0.00 +0.152 C ATOM 30 O LIG 1 -4.464 -4.549 0.760 0.00 0.00 -0.223 OA ATOM 31 C LIG 1 -4.387 -2.547 -1.423 0.00 0.00 +0.002 C ENDROOT BRANCH 14 32 ATOM 32 C LIG 1 5.169 3.027 0.258 0.00 0.00 +0.364 C ATOM 33 O LIG 1 4.549 3.089 1.356 0.00 0.00 -0.246 OA ATOM 34 O LIG 1 6.375 2.734 0.024 0.00 0.00 -0.246 OA ENDBRANCH 14 32 TORSDOF 1 ENDMDL MODEL 862 REMARK Name = DCSD000961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.264 0.491 -3.254 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -2.791 -0.942 -3.675 0.00 0.00 +0.022 C ATOM 3 C LIG 1 -2.566 -1.000 -5.281 0.00 0.00 +0.015 C ATOM 4 C LIG 1 -2.449 -2.529 -5.968 0.00 0.00 -0.000 C ATOM 5 C LIG 1 -2.827 -2.562 -7.550 0.00 0.00 +0.076 C ATOM 6 C LIG 1 -4.370 -1.999 -7.921 0.00 0.00 +0.006 C ATOM 7 C LIG 1 -4.619 -1.630 -9.464 0.00 0.00 +0.015 C ATOM 8 C LIG 1 -3.450 -0.743 -10.011 0.00 0.00 -0.046 C ATOM 9 C LIG 1 -3.640 0.403 -11.024 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -5.114 1.260 -11.009 0.00 0.00 -0.000 C ATOM 11 C LIG 1 -6.021 0.387 -10.268 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.524 1.399 -12.429 0.00 0.00 +0.001 C ATOM 13 C LIG 1 -5.090 0.855 -13.611 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -3.957 -0.070 -13.810 0.00 0.00 +0.094 C ATOM 15 C LIG 1 -2.910 0.443 -14.814 0.00 0.00 +0.011 C ATOM 16 C LIG 1 -4.903 2.626 -10.309 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -3.448 -0.133 -12.413 0.00 0.00 +0.011 C ATOM 18 C LIG 1 -2.327 -1.008 -9.416 0.00 0.00 +0.028 C ATOM 19 C LIG 1 -5.815 -0.802 -9.650 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -4.669 -2.912 -10.371 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -4.459 -0.804 -7.057 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.437 -3.067 -7.459 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -1.749 -1.772 -8.360 0.00 0.00 +0.168 C ATOM 24 O LIG 1 -0.538 -1.796 -8.215 0.00 0.00 -0.292 OA ATOM 25 C LIG 1 -3.394 -3.341 -5.176 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -4.002 -3.120 -3.983 0.00 0.00 +0.030 C ATOM 27 C LIG 1 -1.008 -3.104 -5.729 0.00 0.00 -0.000 C ATOM 28 C LIG 1 -3.710 -0.402 -6.000 0.00 0.00 -0.004 C ATOM 29 C LIG 1 -3.816 -1.976 -3.181 0.00 0.00 +0.117 C ATOM 30 C LIG 1 -1.429 -1.244 -2.961 0.00 0.00 +0.002 C ENDROOT BRANCH 14 31 ATOM 31 C LIG 1 -4.452 -1.436 -14.238 0.00 0.00 +0.364 C ATOM 32 O LIG 1 -3.793 -2.408 -13.773 0.00 0.00 -0.246 OA ATOM 33 O LIG 1 -5.456 -1.430 -15.002 0.00 0.00 -0.246 OA ENDBRANCH 14 31 BRANCH 29 34 ATOM 34 O LIG 1 -4.316 -1.928 -1.903 0.00 0.00 -0.331 OA BRANCH 34 35 ATOM 35 C LIG 1 -5.649 -2.060 -1.745 0.00 0.00 +0.267 C ATOM 36 O LIG 1 -6.491 -2.240 -2.836 0.00 0.00 -0.317 OA ATOM 37 C LIG 1 -7.874 -2.377 -2.691 0.00 0.00 +0.253 C ATOM 38 C LIG 1 -8.457 -2.332 -1.367 0.00 0.00 +0.223 C ATOM 39 O LIG 1 -9.702 -2.445 -1.254 0.00 0.00 -0.217 OA ATOM 40 C LIG 1 -7.614 -2.148 -0.197 0.00 0.00 +0.217 C ATOM 41 O LIG 1 -8.066 -2.114 0.973 0.00 0.00 -0.217 OA ATOM 42 C LIG 1 -6.196 -2.013 -0.416 0.00 0.00 +0.207 C BRANCH 37 43 ATOM 43 C LIG 1 -8.638 -2.569 -3.966 0.00 0.00 +0.394 C ATOM 44 O LIG 1 -8.540 -1.629 -4.814 0.00 0.00 -0.243 OA ATOM 45 O LIG 1 -9.297 -3.650 -4.056 0.00 0.00 -0.243 OA ENDBRANCH 37 43 BRANCH 42 46 ATOM 46 O LIG 1 -5.323 -1.833 0.631 0.00 0.00 -0.323 OA BRANCH 46 47 ATOM 47 C LIG 1 -5.207 -0.568 1.156 0.00 0.00 +0.270 C ATOM 48 O LIG 1 -5.903 0.492 0.584 0.00 0.00 -0.317 OA ATOM 49 C LIG 1 -5.827 1.789 1.088 0.00 0.00 +0.253 C ATOM 50 C LIG 1 -4.951 2.070 2.202 0.00 0.00 +0.223 C ATOM 51 O LIG 1 -5.122 3.145 2.830 0.00 0.00 -0.217 OA ATOM 52 C LIG 1 -4.125 1.020 2.786 0.00 0.00 +0.220 C ATOM 53 O LIG 1 -3.054 1.325 3.376 0.00 0.00 -0.217 OA ATOM 54 C LIG 1 -4.301 -0.326 2.260 0.00 0.00 +0.241 C ATOM 55 O LIG 1 -3.878 -1.317 2.905 0.00 0.00 -0.215 OA BRANCH 49 56 ATOM 56 C LIG 1 -6.626 2.818 0.347 0.00 0.00 +0.394 C ATOM 57 O LIG 1 -7.721 2.412 -0.152 0.00 0.00 -0.243 OA ATOM 58 O LIG 1 -6.118 3.981 0.301 0.00 0.00 -0.243 OA ENDBRANCH 49 56 ENDBRANCH 46 47 ENDBRANCH 42 46 ENDBRANCH 34 35 ENDBRANCH 29 34 TORSDOF 7 ENDMDL MODEL 863 REMARK Name = DCSD000962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.317 -4.644 -1.061 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -5.600 -3.417 -1.719 0.00 0.00 +0.022 C ATOM 3 C LIG 1 -6.184 -3.209 -3.219 0.00 0.00 +0.015 C ATOM 4 C LIG 1 -7.699 -2.493 -3.342 0.00 0.00 -0.000 C ATOM 5 C LIG 1 -7.965 -1.776 -4.778 0.00 0.00 +0.076 C ATOM 6 C LIG 1 -6.849 -0.583 -5.190 0.00 0.00 +0.006 C ATOM 7 C LIG 1 -6.832 -0.158 -6.739 0.00 0.00 +0.015 C ATOM 8 C LIG 1 -6.801 -1.428 -7.654 0.00 0.00 -0.046 C ATOM 9 C LIG 1 -6.018 -1.515 -8.980 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -4.587 -0.603 -9.136 0.00 0.00 -0.000 C ATOM 11 C LIG 1 -4.684 0.390 -8.068 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.644 0.028 -10.478 0.00 0.00 +0.001 C ATOM 13 C LIG 1 -5.620 0.162 -11.433 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -6.994 -0.378 -11.399 0.00 0.00 +0.094 C ATOM 15 C LIG 1 -7.335 -1.277 -12.601 0.00 0.00 +0.011 C ATOM 16 C LIG 1 -3.364 -1.540 -8.964 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -6.923 -1.122 -10.111 0.00 0.00 +0.011 C ATOM 18 C LIG 1 -7.405 -2.435 -7.102 0.00 0.00 +0.028 C ATOM 19 C LIG 1 -5.614 0.575 -7.098 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -8.119 0.649 -7.139 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -5.579 -1.222 -4.789 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -7.104 0.695 -4.299 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -8.040 -2.862 -5.898 0.00 0.00 +0.168 C ATOM 24 O LIG 1 -8.603 -3.943 -5.855 0.00 0.00 -0.292 OA ATOM 25 C LIG 1 -7.710 -1.509 -2.243 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -6.916 -1.355 -1.153 0.00 0.00 +0.030 C ATOM 27 C LIG 1 -8.810 -3.560 -3.041 0.00 0.00 -0.000 C ATOM 28 C LIG 1 -5.324 -2.298 -4.003 0.00 0.00 -0.004 C ATOM 29 C LIG 1 -5.837 -2.197 -0.815 0.00 0.00 +0.117 C ATOM 30 C LIG 1 -4.063 -3.717 -1.783 0.00 0.00 +0.002 C ENDROOT BRANCH 14 31 ATOM 31 C LIG 1 -8.008 0.741 -11.288 0.00 0.00 +0.364 C ATOM 32 O LIG 1 -9.014 0.475 -10.572 0.00 0.00 -0.246 OA ATOM 33 O LIG 1 -7.721 1.794 -11.921 0.00 0.00 -0.246 OA ENDBRANCH 14 31 BRANCH 29 34 ATOM 34 O LIG 1 -5.215 -2.082 0.404 0.00 0.00 -0.331 OA BRANCH 34 35 ATOM 35 C LIG 1 -4.640 -0.900 0.706 0.00 0.00 +0.267 C ATOM 36 O LIG 1 -4.675 0.168 -0.182 0.00 0.00 -0.317 OA ATOM 37 C LIG 1 -4.083 1.399 0.115 0.00 0.00 +0.253 C ATOM 38 C LIG 1 -3.411 1.576 1.385 0.00 0.00 +0.223 C ATOM 39 O LIG 1 -2.875 2.683 1.631 0.00 0.00 -0.217 OA ATOM 40 C LIG 1 -3.352 0.486 2.345 0.00 0.00 +0.217 C ATOM 41 O LIG 1 -2.794 0.591 3.463 0.00 0.00 -0.217 OA ATOM 42 C LIG 1 -3.982 -0.757 1.977 0.00 0.00 +0.207 C BRANCH 37 43 ATOM 43 C LIG 1 -4.215 2.447 -0.948 0.00 0.00 +0.394 C ATOM 44 O LIG 1 -3.704 2.158 -2.073 0.00 0.00 -0.243 OA ATOM 45 O LIG 1 -4.823 3.507 -0.603 0.00 0.00 -0.243 OA ENDBRANCH 37 43 BRANCH 42 46 ATOM 46 O LIG 1 -3.974 -1.842 2.822 0.00 0.00 -0.323 OA BRANCH 46 47 ATOM 47 C LIG 1 -2.834 -2.609 2.865 0.00 0.00 +0.270 C ATOM 48 O LIG 1 -1.767 -2.322 2.021 0.00 0.00 -0.317 OA ATOM 49 C LIG 1 -0.586 -3.063 2.036 0.00 0.00 +0.253 C ATOM 50 C LIG 1 -0.478 -4.211 2.908 0.00 0.00 +0.223 C ATOM 51 O LIG 1 0.669 -4.670 3.136 0.00 0.00 -0.217 OA ATOM 52 C LIG 1 -1.596 -4.618 3.749 0.00 0.00 +0.220 C ATOM 53 O LIG 1 -1.701 -5.822 4.107 0.00 0.00 -0.217 OA ATOM 54 C LIG 1 -2.775 -3.763 3.739 0.00 0.00 +0.241 C ATOM 55 O LIG 1 -3.634 -3.858 4.650 0.00 0.00 -0.215 OA BRANCH 49 56 ATOM 56 C LIG 1 0.459 -2.634 1.052 0.00 0.00 +0.394 C ATOM 57 O LIG 1 0.516 -1.387 0.817 0.00 0.00 -0.243 OA ATOM 58 O LIG 1 1.173 -3.564 0.565 0.00 0.00 -0.243 OA ENDBRANCH 49 56 ENDBRANCH 46 47 ENDBRANCH 42 46 ENDBRANCH 34 35 ENDBRANCH 29 34 TORSDOF 7 ENDMDL MODEL 864 REMARK Name = DCSD000963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 -0.250 A ATOM 2 C LIG 1 0.350 -1.028 0.039 0.00 0.00 -0.019 A ATOM 3 C LIG 1 -0.094 0.399 -0.031 0.00 0.00 +0.031 C ATOM 4 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.196 A ATOM 6 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.045 A ATOM 7 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.087 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.237 A ATOM 9 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.230 A ATOM 10 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.002 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 -1.849 -1.705 0.913 0.00 0.00 +0.038 A ATOM 13 C LIG 1 -2.109 -1.365 2.241 0.00 0.00 +0.196 A ATOM 14 C LIG 1 -3.411 -1.043 2.656 0.00 0.00 +0.045 A ATOM 15 C LIG 1 -3.691 -0.699 3.988 0.00 0.00 +0.087 A ATOM 16 C LIG 1 -4.991 -0.382 4.383 0.00 0.00 +0.237 A ATOM 17 C LIG 1 -6.027 -0.404 3.454 0.00 0.00 +0.230 A ATOM 18 C LIG 1 -5.767 -0.744 2.126 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -4.465 -1.066 1.711 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -4.184 -1.411 0.379 0.00 0.00 -0.004 A ATOM 21 C LIG 1 -2.885 -1.728 -0.016 0.00 0.00 -0.019 A ATOM 22 C LIG 1 -2.646 -2.086 -1.449 0.00 0.00 +0.031 C BRANCH 18 23 ATOM 23 C LIG 1 -6.916 -0.753 1.162 0.00 0.00 +0.026 C ATOM 24 C LIG 1 -7.985 -1.790 1.543 0.00 0.00 +0.005 C ATOM 25 C LIG 1 -7.556 0.636 1.009 0.00 0.00 +0.005 C ENDBRANCH 18 23 BRANCH 13 26 ATOM 26 O LIG 1 -1.050 -1.364 3.108 0.00 0.00 -0.287 OA ATOM 27 H LIG 1 -1.351 -1.117 3.994 0.00 0.00 +0.000 HD ENDBRANCH 13 26 BRANCH 15 28 ATOM 28 C LIG 1 -2.676 -0.646 5.042 0.00 0.00 +0.238 C ATOM 29 O LIG 1 -2.393 -1.617 5.740 0.00 0.00 -0.283 OA ENDBRANCH 15 28 BRANCH 16 30 ATOM 30 O LIG 1 -5.264 -0.045 5.678 0.00 0.00 -0.283 OA ATOM 31 H LIG 1 -4.452 -0.071 6.206 0.00 0.00 +0.000 HD ENDBRANCH 16 30 BRANCH 17 32 ATOM 32 O LIG 1 -7.296 -0.093 3.849 0.00 0.00 -0.283 OA ATOM 33 H LIG 1 -7.308 0.118 4.795 0.00 0.00 +0.000 HD ENDBRANCH 17 32 ENDBRANCH 4 12 BRANCH 10 34 ATOM 34 C LIG 1 4.370 -1.941 -1.226 0.00 0.00 -0.220 C ATOM 35 C LIG 1 5.613 -1.810 -0.332 0.00 0.00 +0.005 C ATOM 36 C LIG 1 4.789 -2.185 -2.684 0.00 0.00 +0.005 C ENDBRANCH 10 34 BRANCH 5 37 ATOM 37 O LIG 1 -0.925 -4.299 1.004 0.00 0.00 -0.287 OA ATOM 38 H LIG 1 -0.504 -5.170 0.996 0.00 0.00 +0.365 HD ENDBRANCH 5 37 BRANCH 7 39 ATOM 39 C LIG 1 0.917 -6.137 0.647 0.00 0.00 +0.363 C ATOM 40 O LIG 1 0.889 -6.498 1.821 0.00 0.00 -0.283 OA ENDBRANCH 7 39 BRANCH 8 41 ATOM 41 O LIG 1 3.479 -6.603 -0.179 0.00 0.00 -0.283 OA ATOM 42 H LIG 1 4.394 -6.641 -0.494 0.00 0.00 +0.000 HD ENDBRANCH 8 41 BRANCH 9 43 ATOM 43 O LIG 1 5.138 -4.621 -1.070 0.00 0.00 -0.283 OA ATOM 44 H LIG 1 5.603 -3.821 -1.359 0.00 0.00 +0.000 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 865 REMARK Name = DCSD000965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.979 3.576 3.944 0.00 0.00 +0.196 C ATOM 2 O LIG 1 -2.035 2.291 3.306 0.00 0.00 -0.474 OA ATOM 3 C LIG 1 -0.895 1.992 2.606 0.00 0.00 +0.148 A ATOM 4 C LIG 1 0.356 2.542 2.900 0.00 0.00 +0.108 A ATOM 5 C LIG 1 0.487 3.459 4.051 0.00 0.00 +0.183 C ATOM 6 O LIG 1 1.565 3.956 4.354 0.00 0.00 -0.291 OA ATOM 7 C LIG 1 1.476 2.195 2.140 0.00 0.00 +0.205 A ATOM 8 C LIG 1 1.342 1.282 1.093 0.00 0.00 +0.084 A ATOM 9 C LIG 1 0.098 0.715 0.811 0.00 0.00 +0.202 A ATOM 10 C LIG 1 -1.019 1.065 1.570 0.00 0.00 +0.079 A ATOM 11 C LIG 1 -0.763 3.680 4.862 0.00 0.00 +0.117 C ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -4.131 4.820 4.362 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -3.265 3.785 4.715 0.00 0.00 +0.021 A ATOM 14 C LIG 1 -3.585 2.940 5.778 0.00 0.00 +0.044 A ATOM 15 C LIG 1 -4.771 3.130 6.488 0.00 0.00 +0.229 A ATOM 16 C LIG 1 -5.637 4.165 6.135 0.00 0.00 +0.177 A ATOM 17 C LIG 1 -5.317 5.010 5.072 0.00 0.00 +0.040 A BRANCH 15 18 ATOM 18 O LIG 1 -5.072 2.300 7.525 0.00 0.00 -0.283 OA ATOM 19 H LIG 1 -4.372 1.639 7.639 0.00 0.00 +0.000 HD ENDBRANCH 15 18 BRANCH 16 20 ATOM 20 O LIG 1 -6.798 4.362 6.819 0.00 0.00 -0.468 OA ATOM 21 C LIG 1 -7.626 5.442 6.394 0.00 0.00 +0.253 C ENDBRANCH 16 20 ENDBRANCH 1 13 BRANCH 7 22 ATOM 22 O LIG 1 2.715 2.706 2.380 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 2.684 3.325 3.127 0.00 0.00 +0.000 HD ENDBRANCH 7 22 BRANCH 9 24 ATOM 24 O LIG 1 -0.025 -0.181 -0.206 0.00 0.00 -0.286 OA ATOM 25 H LIG 1 0.833 -0.321 -0.636 0.00 0.00 +0.000 HD ENDBRANCH 9 24 TORSDOF 5 ENDMDL MODEL 866 REMARK Name = DCSD000966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.954 -8.754 2.177 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -1.643 -8.162 0.952 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -0.398 -7.562 0.763 0.00 0.00 -0.001 A ATOM 4 C LIG 1 0.536 -7.554 1.798 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.226 -8.146 3.023 0.00 0.00 +0.192 A ATOM 6 C LIG 1 -1.019 -8.745 3.212 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.613 -8.171 -0.122 0.00 0.00 +0.039 A ATOM 8 C LIG 1 -2.651 -9.218 -1.043 0.00 0.00 +0.196 A ATOM 9 C LIG 1 -3.594 -9.209 -2.070 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -4.500 -8.153 -2.177 0.00 0.00 -0.001 A ATOM 11 C LIG 1 -4.462 -7.106 -1.256 0.00 0.00 -0.018 A ATOM 12 C LIG 1 -3.518 -7.115 -0.228 0.00 0.00 -0.001 A BRANCH 8 13 ATOM 13 O LIG 1 -1.778 -10.263 -0.962 0.00 0.00 -0.287 OA ATOM 14 H LIG 1 -1.948 -10.895 -1.678 0.00 0.00 +0.000 HD ENDBRANCH 8 13 BRANCH 11 15 ATOM 15 C LIG 1 -5.430 -5.979 -1.369 0.00 0.00 +0.052 C BRANCH 15 16 ATOM 16 C LIG 1 -4.922 -4.849 -2.227 0.00 0.00 -0.021 C ATOM 17 C LIG 1 -4.705 -3.606 -1.782 0.00 0.00 -0.005 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 5 18 ATOM 18 O LIG 1 1.126 -8.146 4.045 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 0.754 -8.594 4.820 0.00 0.00 +0.000 HD ENDBRANCH 5 18 BRANCH 4 20 ATOM 20 C LIG 1 1.864 -6.907 1.579 0.00 0.00 +0.056 C BRANCH 20 21 ATOM 21 C LIG 1 1.979 -5.560 2.243 0.00 0.00 -0.021 C ATOM 22 C LIG 1 2.172 -4.412 1.584 0.00 0.00 -0.005 C ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 7 ENDMDL MODEL 867 REMARK Name = DCSD000967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.449 0.184 -0.219 0.00 0.00 +0.268 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.784 -0.389 0.336 0.00 0.00 +0.395 C ATOM 3 O LIG 1 1.675 -1.208 1.292 0.00 0.00 -0.243 OA ATOM 4 O LIG 1 2.834 0.040 -0.225 0.00 0.00 -0.243 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 0.692 0.598 -1.567 0.00 0.00 -0.210 OA ATOM 6 H LIG 1 -0.147 0.951 -1.897 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 7 ATOM 7 C LIG 1 0.231 1.446 0.638 0.00 0.00 +0.159 C BRANCH 7 8 ATOM 8 C LIG 1 -1.042 2.238 0.308 0.00 0.00 +0.368 C ATOM 9 O LIG 1 -1.890 2.320 1.240 0.00 0.00 -0.245 OA ATOM 10 O LIG 1 -1.090 2.699 -0.867 0.00 0.00 -0.245 OA ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 1 11 ATOM 11 C LIG 1 -0.751 -0.778 -0.201 0.00 0.00 +0.292 C BRANCH 11 12 ATOM 12 C LIG 1 -0.663 -2.082 -1.022 0.00 0.00 +0.398 C ATOM 13 O LIG 1 0.044 -2.005 -2.068 0.00 0.00 -0.243 OA ATOM 14 O LIG 1 -1.278 -3.078 -0.550 0.00 0.00 -0.243 OA ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 O LIG 1 -1.089 -1.139 1.140 0.00 0.00 -0.208 OA ATOM 16 H LIG 1 -0.377 -1.716 1.454 0.00 0.00 +0.000 HD ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 868 REMARK Name = DCSD000968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.206 -3.567 4.495 0.00 0.00 +0.182 A ATOM 2 O LIG 1 -0.708 -2.880 3.401 0.00 0.00 -0.450 OA ATOM 3 C LIG 1 0.140 -2.065 2.696 0.00 0.00 +0.151 A ATOM 4 C LIG 1 -0.397 -1.379 1.606 0.00 0.00 +0.051 A ATOM 5 C LIG 1 0.416 -0.535 0.849 0.00 0.00 +0.144 A ATOM 6 C LIG 1 1.762 -0.376 1.181 0.00 0.00 +0.079 A ATOM 7 C LIG 1 2.301 -1.062 2.270 0.00 0.00 +0.205 A ATOM 8 C LIG 1 1.484 -1.906 3.026 0.00 0.00 +0.115 A ATOM 9 C LIG 1 2.025 -2.643 4.179 0.00 0.00 +0.238 A ATOM 10 O LIG 1 3.199 -2.547 4.513 0.00 0.00 -0.283 OA ATOM 11 C LIG 1 1.071 -3.508 4.913 0.00 0.00 +0.214 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -1.526 -4.193 6.505 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -1.219 -4.405 5.161 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.871 -5.411 4.447 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -2.829 -6.205 5.077 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -3.136 -5.992 6.421 0.00 0.00 +0.139 A ATOM 17 C LIG 1 -2.485 -4.987 7.135 0.00 0.00 +0.037 A BRANCH 16 18 ATOM 18 O LIG 1 -4.072 -6.766 7.036 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 -4.337 -6.495 8.412 0.00 0.00 +0.253 C ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 7 20 ATOM 20 O LIG 1 3.620 -0.872 2.551 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 3.877 -1.397 3.325 0.00 0.00 +0.000 HD ENDBRANCH 7 20 BRANCH 11 22 ATOM 22 O LIG 1 1.546 -4.230 5.987 0.00 0.00 -0.444 OA BRANCH 22 23 ATOM 23 C LIG 1 2.604 -5.137 5.679 0.00 0.00 +0.322 C ATOM 24 O LIG 1 3.768 -4.793 6.428 0.00 0.00 -0.318 OA ATOM 25 C LIG 1 3.532 -4.792 7.838 0.00 0.00 +0.152 C ATOM 26 C LIG 1 4.810 -4.295 8.507 0.00 0.00 +0.035 C ATOM 27 C LIG 1 3.138 -6.195 8.311 0.00 0.00 +0.212 C ATOM 28 C LIG 1 1.926 -6.708 7.533 0.00 0.00 +0.221 C ATOM 29 C LIG 1 2.128 -6.547 6.027 0.00 0.00 +0.254 C BRANCH 29 30 ATOM 30 O LIG 1 0.884 -6.804 5.377 0.00 0.00 -0.213 OA ATOM 31 H LIG 1 1.042 -6.694 4.427 0.00 0.00 +0.000 HD ENDBRANCH 29 30 BRANCH 28 32 ATOM 32 O LIG 1 1.746 -8.093 7.837 0.00 0.00 -0.217 OA ATOM 33 H LIG 1 2.559 -8.540 7.561 0.00 0.00 +0.000 HD ENDBRANCH 28 32 BRANCH 27 34 ATOM 34 O LIG 1 2.800 -6.176 9.695 0.00 0.00 -0.218 OA ATOM 35 H LIG 1 2.040 -5.580 9.786 0.00 0.00 +0.000 HD ENDBRANCH 27 34 ENDBRANCH 22 23 ENDBRANCH 11 22 BRANCH 5 36 ATOM 36 O LIG 1 -0.088 0.145 -0.220 0.00 0.00 -0.451 OA BRANCH 36 37 ATOM 37 C LIG 1 -0.019 1.568 -0.173 0.00 0.00 +0.322 C ATOM 38 O LIG 1 -0.735 2.049 0.963 0.00 0.00 -0.316 OA ATOM 39 C LIG 1 -0.696 3.473 1.073 0.00 0.00 +0.185 C ATOM 40 C LIG 1 -1.371 4.119 -0.141 0.00 0.00 +0.214 C ATOM 41 C LIG 1 -0.727 3.632 -1.441 0.00 0.00 +0.221 C ATOM 42 C LIG 1 -0.624 2.108 -1.469 0.00 0.00 +0.254 C BRANCH 42 43 ATOM 43 O LIG 1 0.200 1.734 -2.572 0.00 0.00 -0.213 OA ATOM 44 H LIG 1 1.065 2.145 -2.421 0.00 0.00 +0.000 HD ENDBRANCH 42 43 BRANCH 41 45 ATOM 45 O LIG 1 -1.532 4.069 -2.537 0.00 0.00 -0.217 OA ATOM 46 H LIG 1 -2.407 3.675 -2.406 0.00 0.00 +0.000 HD ENDBRANCH 41 45 BRANCH 40 47 ATOM 47 O LIG 1 -1.240 5.537 -0.087 0.00 0.00 -0.218 OA ATOM 48 H LIG 1 -0.290 5.728 -0.107 0.00 0.00 +0.000 HD ENDBRANCH 40 47 BRANCH 39 49 ATOM 49 C LIG 1 -1.389 3.842 2.381 0.00 0.00 +0.214 C BRANCH 49 50 ATOM 50 O LIG 1 -0.713 3.199 3.446 0.00 0.00 -0.218 OA ATOM 51 H LIG 1 -1.172 3.448 4.267 0.00 0.00 +0.000 HD ENDBRANCH 49 50 ENDBRANCH 39 49 ENDBRANCH 36 37 ENDBRANCH 5 36 BRANCH 4 52 ATOM 52 C LIG 1 -1.838 -1.544 1.243 0.00 0.00 +0.058 C BRANCH 52 53 ATOM 53 C LIG 1 -2.124 -2.860 0.566 0.00 0.00 -0.030 C ATOM 54 C LIG 1 -2.606 -3.068 -0.674 0.00 0.00 -0.048 C ATOM 55 C LIG 1 -2.938 -1.902 -1.568 0.00 0.00 +0.026 C ATOM 56 C LIG 1 -2.869 -4.413 -1.289 0.00 0.00 +0.026 C ENDBRANCH 52 53 ENDBRANCH 4 52 TORSDOF 17 ENDMDL MODEL 869 REMARK Name = DCSD000969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.206 -3.567 4.495 0.00 0.00 +0.187 A ATOM 2 O LIG 1 -0.708 -2.880 3.401 0.00 0.00 -0.450 OA ATOM 3 C LIG 1 0.140 -2.065 2.696 0.00 0.00 +0.155 A ATOM 4 C LIG 1 1.484 -1.906 3.026 0.00 0.00 +0.116 A ATOM 5 C LIG 1 2.025 -2.643 4.179 0.00 0.00 +0.243 A ATOM 6 O LIG 1 3.199 -2.547 4.513 0.00 0.00 -0.283 OA ATOM 7 C LIG 1 2.301 -1.062 2.270 0.00 0.00 +0.205 A ATOM 8 C LIG 1 1.762 -0.376 1.181 0.00 0.00 +0.084 A ATOM 9 C LIG 1 0.416 -0.535 0.849 0.00 0.00 +0.202 A ATOM 10 C LIG 1 -0.397 -1.379 1.606 0.00 0.00 +0.080 A ATOM 11 C LIG 1 1.071 -3.508 4.913 0.00 0.00 +0.269 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -1.526 -4.193 6.505 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -1.219 -4.405 5.161 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.871 -5.411 4.447 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -2.829 -6.205 5.077 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -3.136 -5.992 6.421 0.00 0.00 +0.196 A ATOM 17 C LIG 1 -2.485 -4.987 7.135 0.00 0.00 +0.042 A BRANCH 16 18 ATOM 18 O LIG 1 -4.072 -6.766 7.036 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 -4.433 -7.417 6.413 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 7 20 ATOM 20 O LIG 1 3.620 -0.872 2.551 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 3.877 -1.397 3.325 0.00 0.00 +0.000 HD ENDBRANCH 7 20 BRANCH 9 22 ATOM 22 O LIG 1 -0.105 0.136 -0.215 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 0.578 0.679 -0.638 0.00 0.00 +0.000 HD ENDBRANCH 9 22 BRANCH 11 24 ATOM 24 O LIG 1 1.546 -4.230 5.987 0.00 0.00 -0.280 OA ATOM 25 H LIG 1 2.482 -4.046 6.118 0.00 0.00 +0.000 HD ENDBRANCH 11 24 TORSDOF 5 ENDMDL MODEL 870 REMARK Name = DCSD000972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.557 -1.307 0.717 0.00 0.00 +0.072 A ATOM 2 N LIG 1 -1.957 -2.574 0.945 0.00 0.00 -0.252 NA ATOM 3 C LIG 1 -1.077 -3.541 0.619 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -1.508 -4.947 0.866 0.00 0.00 +0.053 C ATOM 5 C LIG 1 0.159 -3.252 0.083 0.00 0.00 +0.072 A ATOM 6 N LIG 1 0.559 -1.985 -0.144 0.00 0.00 -0.252 NA ATOM 7 C LIG 1 1.122 -4.331 -0.275 0.00 0.00 +0.053 C ATOM 8 C LIG 1 -2.521 -0.229 1.075 0.00 0.00 +0.053 C ATOM 9 C LIG 1 -0.321 -1.018 0.182 0.00 0.00 +0.072 A ATOM 10 C LIG 1 0.110 0.388 -0.063 0.00 0.00 +0.053 C ENDROOT TORSDOF 0 ENDMDL MODEL 871 REMARK Name = DCSD000973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.557 -1.307 0.717 0.00 0.00 +0.072 A ATOM 2 N LIG 1 -1.957 -2.574 0.945 0.00 0.00 -0.252 NA ATOM 3 C LIG 1 -1.077 -3.541 0.619 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -1.508 -4.947 0.866 0.00 0.00 +0.053 C ATOM 5 C LIG 1 0.159 -3.252 0.083 0.00 0.00 +0.072 A ATOM 6 N LIG 1 0.559 -1.985 -0.144 0.00 0.00 -0.252 NA ATOM 7 C LIG 1 1.122 -4.331 -0.275 0.00 0.00 +0.053 C ATOM 8 C LIG 1 -2.521 -0.229 1.075 0.00 0.00 +0.053 C ATOM 9 C LIG 1 -0.321 -1.018 0.182 0.00 0.00 +0.072 A ATOM 10 C LIG 1 0.110 0.388 -0.063 0.00 0.00 +0.053 C ENDROOT TORSDOF 0 ENDMDL MODEL 872 REMARK Name = DCSD000974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.621 -2.163 -0.739 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.332 -3.357 -0.095 0.00 0.00 +0.012 C BRANCH 2 3 ATOM 3 C LIG 1 -3.781 -3.042 0.266 0.00 0.00 +0.114 C BRANCH 3 4 ATOM 4 C LIG 1 -4.718 -2.705 -0.898 0.00 0.00 +0.365 C ATOM 5 O LIG 1 -4.472 -3.272 -1.998 0.00 0.00 -0.246 OA ATOM 6 O LIG 1 -5.646 -1.898 -0.601 0.00 0.00 -0.246 OA ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 -0.163 -2.495 -1.060 0.00 0.00 +0.012 C BRANCH 7 8 ATOM 8 C LIG 1 0.562 -1.299 -1.659 0.00 0.00 +0.059 C ATOM 9 S LIG 1 1.067 -0.134 -0.356 0.00 0.00 -0.083 S ATOM 10 S LIG 1 2.775 0.542 -1.269 0.00 0.00 -0.082 S ATOM 11 C LIG 1 2.638 -0.463 -2.767 0.00 0.00 +0.070 C ATOM 12 C LIG 1 1.842 -1.707 -2.392 0.00 0.00 +0.024 C ENDBRANCH 7 8 ENDBRANCH 1 7 TORSDOF 5 ENDMDL MODEL 873 REMARK Name = DCSD000975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.309 0.089 1.222 0.00 0.00 +0.220 C ATOM 2 C LIG 1 0.043 -1.256 0.576 0.00 0.00 +0.243 C ATOM 3 C LIG 1 -0.294 -1.260 -0.936 0.00 0.00 +0.302 C ATOM 4 O LIG 1 0.349 -0.133 -1.559 0.00 0.00 -0.326 OA ATOM 5 C LIG 1 -0.099 1.127 -1.057 0.00 0.00 +0.151 C ATOM 6 C LIG 1 0.560 2.216 -1.898 0.00 0.00 +0.035 C ATOM 7 O LIG 1 0.232 -2.350 -1.470 0.00 0.00 -0.187 OA ATOM 8 C LIG 1 0.263 1.260 0.423 0.00 0.00 +0.212 C ENDROOT BRANCH 1 9 ATOM 9 O LIG 1 0.242 0.101 2.541 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 1.201 0.016 2.437 0.00 0.00 +0.000 HD ENDBRANCH 1 9 BRANCH 2 11 ATOM 11 O LIG 1 -0.715 -2.276 1.234 0.00 0.00 -0.215 OA ATOM 12 H LIG 1 -0.474 -3.111 0.807 0.00 0.00 +0.000 HD ENDBRANCH 2 11 BRANCH 8 13 ATOM 13 O LIG 1 -0.270 2.483 0.923 0.00 0.00 -0.218 OA ATOM 14 H LIG 1 -1.233 2.429 0.816 0.00 0.00 +0.000 HD ENDBRANCH 8 13 TORSDOF 3 ENDMDL MODEL 874 REMARK Name = DCSD000976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.988 4.862 -0.641 0.00 0.00 +0.148 A ATOM 2 O LIG 1 1.846 4.086 -0.513 0.00 0.00 -0.453 OA ATOM 3 C LIG 1 1.991 2.730 -0.363 0.00 0.00 +0.155 A ATOM 4 C LIG 1 3.235 2.102 -0.326 0.00 0.00 +0.113 A ATOM 5 C LIG 1 4.448 2.923 -0.451 0.00 0.00 +0.205 A ATOM 6 O LIG 1 5.572 2.439 -0.422 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 3.322 0.717 -0.171 0.00 0.00 +0.205 A ATOM 8 C LIG 1 2.153 -0.037 -0.054 0.00 0.00 +0.084 A ATOM 9 C LIG 1 0.907 0.591 -0.091 0.00 0.00 +0.202 A ATOM 10 C LIG 1 0.824 1.975 -0.246 0.00 0.00 +0.080 A ATOM 11 C LIG 1 4.239 4.376 -0.614 0.00 0.00 +0.080 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 3.164 6.983 -1.928 0.00 0.00 +0.006 A ATOM 13 C LIG 1 2.718 6.306 -0.792 0.00 0.00 +0.038 A ATOM 14 C LIG 1 2.016 6.992 0.198 0.00 0.00 +0.048 A ATOM 15 C LIG 1 1.759 8.356 0.054 0.00 0.00 +0.234 A ATOM 16 C LIG 1 2.204 9.033 -1.082 0.00 0.00 +0.234 A ATOM 17 C LIG 1 2.907 8.347 -2.072 0.00 0.00 +0.045 A BRANCH 15 18 ATOM 18 O LIG 1 1.073 9.016 1.028 0.00 0.00 -0.283 OA ATOM 19 H LIG 1 0.838 8.406 1.745 0.00 0.00 +0.000 HD ENDBRANCH 15 18 BRANCH 16 20 ATOM 20 O LIG 1 1.960 10.364 -1.235 0.00 0.00 -0.283 OA ATOM 21 H LIG 1 2.334 10.679 -2.073 0.00 0.00 +0.000 HD ENDBRANCH 16 20 ENDBRANCH 1 13 BRANCH 7 22 ATOM 22 O LIG 1 4.512 0.057 -0.129 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 5.247 0.684 -0.220 0.00 0.00 +0.000 HD ENDBRANCH 7 22 BRANCH 9 24 ATOM 24 O LIG 1 -0.230 -0.150 0.023 0.00 0.00 -0.286 OA ATOM 25 H LIG 1 -0.010 -1.089 0.124 0.00 0.00 +0.000 HD ENDBRANCH 9 24 TORSDOF 5 ENDMDL MODEL 875 REMARK Name = DCSD000977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.027 -2.167 -0.439 0.00 0.00 +0.001 C ATOM 2 C LIG 1 -2.609 -1.111 -0.907 0.00 0.00 -0.035 C ATOM 3 C LIG 1 -1.696 -0.139 -1.732 0.00 0.00 +0.096 C ATOM 4 N LIG 1 -2.225 1.276 -1.413 0.00 0.00 -0.271 NA ATOM 5 C LIG 1 -1.219 1.830 -0.537 0.00 0.00 +0.099 C ATOM 6 C LIG 1 0.044 1.575 0.001 0.00 0.00 -0.007 A ATOM 7 C LIG 1 0.612 0.431 -0.478 0.00 0.00 -0.022 A ATOM 8 C LIG 1 1.935 0.209 0.061 0.00 0.00 +0.035 A ATOM 9 C LIG 1 2.700 0.850 0.913 0.00 0.00 +0.176 A ATOM 10 O LIG 1 3.312 0.170 1.976 0.00 0.00 -0.435 OA ATOM 11 C LIG 1 2.969 1.103 2.850 0.00 0.00 +0.429 C ATOM 12 O LIG 1 2.246 2.211 2.829 0.00 0.00 -0.435 OA ATOM 13 C LIG 1 2.034 2.123 1.446 0.00 0.00 +0.176 A ATOM 14 C LIG 1 0.839 2.310 0.939 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -3.341 0.878 -0.562 0.00 0.00 +0.077 C ATOM 16 C LIG 1 -0.091 -0.457 -1.517 0.00 0.00 +0.083 C ATOM 17 C LIG 1 0.209 -1.949 -1.232 0.00 0.00 +0.188 C ATOM 18 O LIG 1 1.010 -2.548 -1.993 0.00 0.00 -0.220 OA ATOM 19 C LIG 1 -3.615 -0.403 -0.212 0.00 0.00 +0.040 C ATOM 20 C LIG 1 -0.747 -2.755 -0.481 0.00 0.00 +0.204 C ATOM 21 O LIG 1 -0.341 -3.438 0.487 0.00 0.00 -0.216 OA ENDROOT TORSDOF 0 ENDMDL MODEL 876 REMARK Name = DCSD000978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.641 -6.460 -0.848 0.00 0.00 -0.001 A ATOM 2 C LIG 1 8.541 -7.287 -0.174 0.00 0.00 -0.018 A ATOM 3 C LIG 1 8.194 -7.835 1.061 0.00 0.00 -0.001 A ATOM 4 C LIG 1 6.948 -7.556 1.622 0.00 0.00 +0.042 A ATOM 5 C LIG 1 6.048 -6.730 0.949 0.00 0.00 +0.196 A ATOM 6 C LIG 1 6.395 -6.182 -0.286 0.00 0.00 +0.042 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 6.607 -8.134 2.907 0.00 0.00 +0.042 A ATOM 8 C LIG 1 5.978 -9.377 2.988 0.00 0.00 +0.196 A ATOM 9 C LIG 1 5.659 -9.917 4.234 0.00 0.00 +0.042 A ATOM 10 C LIG 1 5.970 -9.215 5.399 0.00 0.00 -0.001 A ATOM 11 C LIG 1 6.600 -7.973 5.317 0.00 0.00 -0.018 A ATOM 12 C LIG 1 6.918 -7.433 4.072 0.00 0.00 -0.001 A BRANCH 8 13 ATOM 13 O LIG 1 5.663 -10.085 1.866 0.00 0.00 -0.287 OA ATOM 14 H LIG 1 5.233 -10.920 2.108 0.00 0.00 +0.000 HD ENDBRANCH 8 13 BRANCH 11 15 ATOM 15 C LIG 1 6.932 -7.223 6.563 0.00 0.00 +0.052 C BRANCH 15 16 ATOM 16 C LIG 1 5.827 -6.302 7.010 0.00 0.00 -0.021 C ATOM 17 C LIG 1 5.944 -4.972 7.095 0.00 0.00 -0.005 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 4 7 BRANCH 5 18 ATOM 18 O LIG 1 4.824 -6.440 1.474 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 4.334 -5.855 0.876 0.00 0.00 +0.000 HD ENDBRANCH 5 18 BRANCH 2 20 ATOM 20 C LIG 1 9.873 -7.584 -0.774 0.00 0.00 +0.052 C BRANCH 20 21 ATOM 21 C LIG 1 9.865 -8.808 -1.653 0.00 0.00 -0.021 C ATOM 22 C LIG 1 10.584 -9.910 -1.414 0.00 0.00 -0.005 C ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 7 ENDMDL MODEL 877 REMARK Name = DCSD000979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.598 -6.999 1.185 0.00 0.00 +0.052 A ATOM 2 C LIG 1 0.093 -8.208 1.258 0.00 0.00 +0.235 A ATOM 3 C LIG 1 1.470 -8.242 1.036 0.00 0.00 +0.237 A ATOM 4 C LIG 1 2.161 -7.067 0.740 0.00 0.00 +0.083 A ATOM 5 C LIG 1 1.475 -5.853 0.666 0.00 0.00 +0.152 A ATOM 6 O LIG 1 2.225 -4.742 0.370 0.00 0.00 -0.453 OA ATOM 7 C LIG 1 1.587 -3.529 0.286 0.00 0.00 +0.155 A ATOM 8 C LIG 1 0.218 -3.356 0.486 0.00 0.00 +0.112 A ATOM 9 C LIG 1 -0.604 -4.534 0.804 0.00 0.00 +0.205 A ATOM 10 O LIG 1 -1.809 -4.471 0.994 0.00 0.00 -0.286 OA ATOM 11 C LIG 1 -0.360 -2.088 0.384 0.00 0.00 +0.203 A ATOM 12 C LIG 1 0.443 -0.989 0.081 0.00 0.00 +0.085 A ATOM 13 C LIG 1 1.813 -1.156 -0.120 0.00 0.00 +0.200 A ATOM 14 C LIG 1 2.386 -2.424 -0.017 0.00 0.00 +0.080 A ATOM 15 C LIG 1 0.098 -5.824 0.888 0.00 0.00 +0.077 A ENDROOT BRANCH 12 16 ATOM 16 C LIG 1 -0.162 0.375 -0.032 0.00 0.00 +0.176 C ATOM 17 O LIG 1 0.837 1.294 0.424 0.00 0.00 -0.346 OA ATOM 18 C LIG 1 0.412 2.661 0.378 0.00 0.00 +0.181 C ATOM 19 C LIG 1 0.098 3.063 -1.067 0.00 0.00 +0.214 C ATOM 20 C LIG 1 -0.974 2.135 -1.640 0.00 0.00 +0.217 C ATOM 21 C LIG 1 -0.573 0.666 -1.485 0.00 0.00 +0.216 C BRANCH 19 22 ATOM 22 O LIG 1 -0.392 4.404 -1.108 0.00 0.00 -0.218 OA ATOM 23 H LIG 1 -1.196 4.418 -0.569 0.00 0.00 +0.000 HD ENDBRANCH 19 22 BRANCH 20 24 ATOM 24 O LIG 1 -1.183 2.419 -3.021 0.00 0.00 -0.217 OA ATOM 25 H LIG 1 -0.343 2.237 -3.470 0.00 0.00 +0.000 HD ENDBRANCH 20 24 BRANCH 21 26 ATOM 26 O LIG 1 -1.690 -0.156 -1.822 0.00 0.00 -0.217 OA ATOM 27 H LIG 1 -2.399 0.077 -1.203 0.00 0.00 +0.000 HD ENDBRANCH 21 26 BRANCH 18 28 ATOM 28 C LIG 1 1.520 3.502 1.001 0.00 0.00 +0.214 C BRANCH 28 29 ATOM 29 O LIG 1 1.727 3.063 2.331 0.00 0.00 -0.218 OA ATOM 30 H LIG 1 2.436 3.613 2.706 0.00 0.00 +0.000 HD ENDBRANCH 28 29 ENDBRANCH 18 28 ENDBRANCH 12 16 BRANCH 2 31 ATOM 31 O LIG 1 -0.588 -9.352 1.547 0.00 0.00 -0.283 OA ATOM 32 H LIG 1 -1.530 -9.157 1.673 0.00 0.00 +0.000 HD ENDBRANCH 2 31 BRANCH 3 33 ATOM 33 O LIG 1 2.153 -9.419 1.107 0.00 0.00 -0.283 OA ATOM 34 H LIG 1 3.095 -9.271 0.929 0.00 0.00 +0.000 HD ENDBRANCH 3 33 BRANCH 11 35 ATOM 35 O LIG 1 -1.696 -1.889 0.574 0.00 0.00 -0.286 OA ATOM 36 H LIG 1 -2.134 -2.730 0.777 0.00 0.00 +0.000 HD ENDBRANCH 11 35 BRANCH 13 37 ATOM 37 O LIG 1 2.610 -0.091 -0.417 0.00 0.00 -0.287 OA ATOM 38 H LIG 1 3.529 -0.381 -0.524 0.00 0.00 +0.000 HD ENDBRANCH 13 37 TORSDOF 10 ENDMDL MODEL 878 REMARK Name = DCSD000980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.964 -3.043 -1.930 0.00 0.00 +0.011 C ATOM 2 C LIG 1 -1.225 -2.204 -0.889 0.00 0.00 +0.015 C ATOM 3 C LIG 1 -0.378 -1.404 0.017 0.00 0.00 +0.090 C ATOM 4 N LIG 1 1.037 -1.328 -0.612 0.00 0.00 -0.287 N ATOM 5 C LIG 1 1.462 -2.189 -1.653 0.00 0.00 +0.225 C ATOM 6 O LIG 1 2.577 -2.253 -2.151 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 1.701 -0.278 -0.081 0.00 0.00 +0.090 C ATOM 8 C LIG 1 1.579 0.948 0.694 0.00 0.00 +0.042 C ATOM 9 C LIG 1 0.097 0.822 1.353 0.00 0.00 +0.069 C ATOM 10 N LIG 1 -0.478 2.155 1.914 0.00 0.00 -0.279 NA ATOM 11 C LIG 1 -1.920 1.945 2.017 0.00 0.00 +0.072 C ATOM 12 C LIG 1 -2.866 1.036 1.644 0.00 0.00 +0.017 C ATOM 13 C LIG 1 -2.260 0.105 0.856 0.00 0.00 -0.000 C ATOM 14 C LIG 1 -0.170 3.153 0.891 0.00 0.00 +0.072 C ATOM 15 C LIG 1 0.770 3.305 -0.085 0.00 0.00 +0.017 C ATOM 16 C LIG 1 1.563 2.195 -0.097 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -0.900 0.025 0.290 0.00 0.00 +0.036 C ATOM 18 C LIG 1 0.374 -2.990 -2.179 0.00 0.00 +0.085 C ENDROOT TORSDOF 0 ENDMDL MODEL 879 REMARK Name = DCSD000981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.471 -0.492 -0.859 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -0.243 -0.084 -2.152 0.00 0.00 +0.003 C ATOM 3 C LIG 1 -0.159 1.427 -2.361 0.00 0.00 +0.000 C ATOM 4 C LIG 1 0.345 -0.831 -3.353 0.00 0.00 +0.033 C ATOM 5 C LIG 1 0.318 -2.348 -3.153 0.00 0.00 +0.152 C ATOM 6 C LIG 1 1.024 -2.759 -1.851 0.00 0.00 +0.030 C ATOM 7 C LIG 1 0.439 -2.005 -0.651 0.00 0.00 +0.003 C ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 0.938 -4.271 -1.623 0.00 0.00 +0.002 C ATOM 9 C LIG 1 -0.518 -4.704 -1.476 0.00 0.00 +0.000 C ATOM 10 C LIG 1 1.747 -4.671 -0.393 0.00 0.00 +0.000 C ENDBRANCH 6 8 BRANCH 5 11 ATOM 11 O LIG 1 0.967 -2.970 -4.259 0.00 0.00 -0.223 OA ATOM 12 H LIG 1 1.877 -2.634 -4.270 0.00 0.00 +0.000 HD ENDBRANCH 5 11 TORSDOF 2 ENDMDL MODEL 880 REMARK Name = DCSD000982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.979 3.576 3.944 0.00 0.00 +0.196 C ATOM 2 O LIG 1 -2.035 2.291 3.306 0.00 0.00 -0.474 OA ATOM 3 C LIG 1 -0.895 1.992 2.606 0.00 0.00 +0.148 A ATOM 4 C LIG 1 0.356 2.542 2.900 0.00 0.00 +0.108 A ATOM 5 C LIG 1 0.487 3.459 4.051 0.00 0.00 +0.183 C ATOM 6 O LIG 1 1.565 3.956 4.354 0.00 0.00 -0.291 OA ATOM 7 C LIG 1 1.476 2.195 2.140 0.00 0.00 +0.205 A ATOM 8 C LIG 1 1.342 1.282 1.093 0.00 0.00 +0.084 A ATOM 9 C LIG 1 0.098 0.715 0.811 0.00 0.00 +0.202 A ATOM 10 C LIG 1 -1.019 1.065 1.570 0.00 0.00 +0.079 A ATOM 11 C LIG 1 -0.763 3.680 4.862 0.00 0.00 +0.117 C ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -4.131 4.820 4.362 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -3.265 3.785 4.715 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -3.584 2.942 5.780 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -4.768 3.134 6.492 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -5.634 4.169 6.138 0.00 0.00 +0.196 A ATOM 17 C LIG 1 -5.315 5.012 5.074 0.00 0.00 +0.042 A BRANCH 16 18 ATOM 18 O LIG 1 -6.789 4.357 6.833 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 -6.869 3.696 7.539 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 7 20 ATOM 20 O LIG 1 2.715 2.706 2.380 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 2.684 3.325 3.127 0.00 0.00 +0.000 HD ENDBRANCH 7 20 BRANCH 9 22 ATOM 22 O LIG 1 -0.025 -0.181 -0.206 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 0.833 -0.321 -0.636 0.00 0.00 +0.000 HD ENDBRANCH 9 22 TORSDOF 4 ENDMDL MODEL 881 REMARK Name = DCSD000983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.514 -1.487 0.016 0.00 0.00 +0.319 C ATOM 2 O LIG 1 -0.495 -2.472 -0.196 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -1.059 -2.407 -1.507 0.00 0.00 +0.184 C ATOM 4 C LIG 1 0.016 -2.689 -2.561 0.00 0.00 +0.214 C ATOM 5 C LIG 1 1.196 -1.729 -2.402 0.00 0.00 +0.218 C ATOM 6 C LIG 1 1.680 -1.684 -0.953 0.00 0.00 +0.220 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -0.516 -2.522 -3.872 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 0.200 -2.733 -4.491 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 0.772 -0.422 -2.796 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 1.540 0.159 -2.683 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 1 11 ATOM 11 O LIG 1 -0.026 -0.185 -0.211 0.00 0.00 -0.450 OA BRANCH 11 20 ATOM 12 C LIG 1 -4.152 0.779 3.945 0.00 0.00 +0.196 C ATOM 13 O LIG 1 -3.295 -0.125 3.231 0.00 0.00 -0.474 OA ATOM 14 C LIG 1 -2.236 0.505 2.629 0.00 0.00 +0.148 A ATOM 15 C LIG 1 -1.708 1.720 3.076 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -2.275 2.349 4.286 0.00 0.00 +0.183 C ATOM 17 O LIG 1 -1.836 3.408 4.722 0.00 0.00 -0.291 OA ATOM 18 C LIG 1 -0.629 2.307 2.411 0.00 0.00 +0.204 A ATOM 19 C LIG 1 -0.071 1.666 1.304 0.00 0.00 +0.079 A ATOM 20 C LIG 1 -0.583 0.443 0.870 0.00 0.00 +0.148 A ATOM 21 C LIG 1 -1.661 -0.141 1.534 0.00 0.00 +0.074 A ATOM 22 C LIG 1 -3.365 1.577 4.983 0.00 0.00 +0.117 C BRANCH 12 24 ATOM 23 C LIG 1 -6.585 0.185 4.222 0.00 0.00 +0.003 A ATOM 24 C LIG 1 -5.258 -0.023 4.598 0.00 0.00 +0.018 A ATOM 25 C LIG 1 -4.949 -0.969 5.575 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -5.968 -1.708 6.177 0.00 0.00 +0.042 A ATOM 27 C LIG 1 -7.295 -1.500 5.801 0.00 0.00 +0.196 A ATOM 28 C LIG 1 -7.604 -0.554 4.824 0.00 0.00 +0.042 A BRANCH 27 29 ATOM 29 O LIG 1 -8.290 -2.220 6.389 0.00 0.00 -0.287 OA ATOM 30 H LIG 1 -7.919 -2.833 7.044 0.00 0.00 +0.000 HD ENDBRANCH 27 29 ENDBRANCH 12 24 BRANCH 18 31 ATOM 31 O LIG 1 -0.081 3.491 2.801 0.00 0.00 -0.286 OA ATOM 32 H LIG 1 -0.550 3.839 3.575 0.00 0.00 +0.000 HD ENDBRANCH 18 31 ENDBRANCH 11 20 ENDBRANCH 1 11 BRANCH 3 33 ATOM 33 C LIG 1 -2.196 -3.423 -1.558 0.00 0.00 +0.214 C BRANCH 33 34 ATOM 34 O LIG 1 -3.136 -3.098 -0.550 0.00 0.00 -0.218 OA ATOM 35 H LIG 1 -3.849 -3.757 -0.602 0.00 0.00 +0.000 HD ENDBRANCH 33 34 ENDBRANCH 3 33 BRANCH 6 36 ATOM 36 O LIG 1 2.335 -2.909 -0.664 0.00 0.00 -0.322 OA BRANCH 36 37 ATOM 37 C LIG 1 3.722 -2.846 -0.994 0.00 0.00 +0.270 C ATOM 38 O LIG 1 4.464 -2.377 0.131 0.00 0.00 -0.328 OA ATOM 39 C LIG 1 4.282 -3.195 1.288 0.00 0.00 +0.151 C ATOM 40 C LIG 1 5.027 -2.521 2.436 0.00 0.00 +0.035 C ATOM 41 C LIG 1 4.795 -4.614 1.021 0.00 0.00 +0.212 C ATOM 42 C LIG 1 4.114 -5.213 -0.211 0.00 0.00 +0.220 C ATOM 43 C LIG 1 4.171 -4.251 -1.396 0.00 0.00 +0.241 C BRANCH 41 44 ATOM 44 O LIG 1 4.520 -5.460 2.134 0.00 0.00 -0.218 OA ATOM 45 H LIG 1 3.555 -5.479 2.235 0.00 0.00 +0.000 HD ENDBRANCH 41 44 BRANCH 42 46 ATOM 46 O LIG 1 4.786 -6.425 -0.556 0.00 0.00 -0.217 OA ATOM 47 H LIG 1 5.706 -6.183 -0.743 0.00 0.00 +0.000 HD ENDBRANCH 42 46 BRANCH 43 48 ATOM 48 O LIG 1 3.313 -4.750 -2.421 0.00 0.00 -0.215 OA ATOM 49 H LIG 1 3.370 -4.121 -3.157 0.00 0.00 +0.000 HD ENDBRANCH 43 48 ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 14 ENDMDL MODEL 882 REMARK Name = DCSD000984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.514 -1.487 0.016 0.00 0.00 +0.319 C ATOM 2 O LIG 1 -0.495 -2.472 -0.196 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -1.059 -2.407 -1.507 0.00 0.00 +0.184 C ATOM 4 C LIG 1 0.016 -2.689 -2.561 0.00 0.00 +0.214 C ATOM 5 C LIG 1 1.196 -1.729 -2.402 0.00 0.00 +0.218 C ATOM 6 C LIG 1 1.680 -1.684 -0.953 0.00 0.00 +0.220 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -0.516 -2.522 -3.872 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 0.200 -2.733 -4.491 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 0.772 -0.422 -2.796 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 1.540 0.159 -2.683 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 1 11 ATOM 11 O LIG 1 -0.026 -0.185 -0.211 0.00 0.00 -0.450 OA BRANCH 11 20 ATOM 12 C LIG 1 -4.152 0.779 3.945 0.00 0.00 +0.196 C ATOM 13 O LIG 1 -3.295 -0.125 3.231 0.00 0.00 -0.474 OA ATOM 14 C LIG 1 -2.236 0.505 2.629 0.00 0.00 +0.148 A ATOM 15 C LIG 1 -1.708 1.720 3.076 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -2.275 2.349 4.286 0.00 0.00 +0.183 C ATOM 17 O LIG 1 -1.836 3.408 4.722 0.00 0.00 -0.291 OA ATOM 18 C LIG 1 -0.629 2.307 2.411 0.00 0.00 +0.204 A ATOM 19 C LIG 1 -0.071 1.666 1.304 0.00 0.00 +0.079 A ATOM 20 C LIG 1 -0.583 0.443 0.870 0.00 0.00 +0.148 A ATOM 21 C LIG 1 -1.661 -0.141 1.534 0.00 0.00 +0.074 A ATOM 22 C LIG 1 -3.365 1.577 4.983 0.00 0.00 +0.117 C BRANCH 12 28 ATOM 23 C LIG 1 -6.585 0.185 4.222 0.00 0.00 +0.041 A ATOM 24 C LIG 1 -7.604 -0.554 4.824 0.00 0.00 +0.199 A ATOM 25 C LIG 1 -7.296 -1.499 5.802 0.00 0.00 +0.079 A ATOM 26 C LIG 1 -5.968 -1.707 6.178 0.00 0.00 +0.142 A ATOM 27 C LIG 1 -4.950 -0.969 5.575 0.00 0.00 +0.036 A ATOM 28 C LIG 1 -5.258 -0.023 4.598 0.00 0.00 +0.024 A BRANCH 24 29 ATOM 29 O LIG 1 -8.900 -0.351 4.458 0.00 0.00 -0.286 OA ATOM 30 H LIG 1 -8.953 0.333 3.773 0.00 0.00 +0.000 HD ENDBRANCH 24 29 BRANCH 26 31 ATOM 31 O LIG 1 -5.667 -2.629 7.132 0.00 0.00 -0.471 OA ATOM 32 C LIG 1 -4.290 -2.789 7.469 0.00 0.00 +0.253 C ENDBRANCH 26 31 ENDBRANCH 12 28 BRANCH 18 33 ATOM 33 O LIG 1 -0.081 3.491 2.801 0.00 0.00 -0.286 OA ATOM 34 H LIG 1 -0.550 3.839 3.575 0.00 0.00 +0.000 HD ENDBRANCH 18 33 ENDBRANCH 11 20 ENDBRANCH 1 11 BRANCH 3 35 ATOM 35 C LIG 1 -2.196 -3.423 -1.558 0.00 0.00 +0.214 C BRANCH 35 36 ATOM 36 O LIG 1 -3.136 -3.098 -0.550 0.00 0.00 -0.218 OA ATOM 37 H LIG 1 -3.849 -3.757 -0.602 0.00 0.00 +0.000 HD ENDBRANCH 35 36 ENDBRANCH 3 35 BRANCH 6 38 ATOM 38 O LIG 1 2.335 -2.909 -0.664 0.00 0.00 -0.322 OA BRANCH 38 39 ATOM 39 C LIG 1 3.722 -2.846 -0.994 0.00 0.00 +0.270 C ATOM 40 O LIG 1 4.464 -2.377 0.131 0.00 0.00 -0.328 OA ATOM 41 C LIG 1 4.282 -3.195 1.288 0.00 0.00 +0.151 C ATOM 42 C LIG 1 5.027 -2.521 2.436 0.00 0.00 +0.035 C ATOM 43 C LIG 1 4.795 -4.614 1.021 0.00 0.00 +0.212 C ATOM 44 C LIG 1 4.114 -5.213 -0.211 0.00 0.00 +0.220 C ATOM 45 C LIG 1 4.171 -4.251 -1.396 0.00 0.00 +0.241 C BRANCH 43 46 ATOM 46 O LIG 1 4.520 -5.460 2.134 0.00 0.00 -0.218 OA ATOM 47 H LIG 1 3.555 -5.479 2.235 0.00 0.00 +0.000 HD ENDBRANCH 43 46 BRANCH 44 48 ATOM 48 O LIG 1 4.786 -6.425 -0.556 0.00 0.00 -0.217 OA ATOM 49 H LIG 1 5.706 -6.183 -0.743 0.00 0.00 +0.000 HD ENDBRANCH 44 48 BRANCH 45 50 ATOM 50 O LIG 1 3.313 -4.750 -2.421 0.00 0.00 -0.215 OA ATOM 51 H LIG 1 3.370 -4.121 -3.157 0.00 0.00 +0.000 HD ENDBRANCH 45 50 ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 15 ENDMDL MODEL 883 REMARK Name = DCSD000985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.347 2.671 3.073 0.00 0.00 +0.319 C ATOM 2 O LIG 1 -2.274 3.026 4.097 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -3.459 2.229 4.065 0.00 0.00 +0.184 C ATOM 4 C LIG 1 -3.115 0.757 4.317 0.00 0.00 +0.214 C ATOM 5 C LIG 1 -2.072 0.266 3.311 0.00 0.00 +0.218 C ATOM 6 C LIG 1 -0.884 1.223 3.236 0.00 0.00 +0.220 C ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -2.688 0.180 2.025 0.00 0.00 -0.217 OA ATOM 8 H LIG 1 -2.004 -0.133 1.415 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 4 9 ATOM 9 O LIG 1 -4.278 -0.056 4.181 0.00 0.00 -0.218 OA ATOM 10 H LIG 1 -4.002 -0.966 4.370 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 6 11 ATOM 11 O LIG 1 -0.133 1.097 4.433 0.00 0.00 -0.322 OA BRANCH 11 12 ATOM 12 C LIG 1 0.853 0.071 4.321 0.00 0.00 +0.270 C ATOM 13 O LIG 1 2.067 0.621 3.815 0.00 0.00 -0.328 OA ATOM 14 C LIG 1 2.570 1.683 4.629 0.00 0.00 +0.151 C ATOM 15 C LIG 1 3.792 2.255 3.917 0.00 0.00 +0.035 C ATOM 16 C LIG 1 2.908 1.163 6.030 0.00 0.00 +0.212 C ATOM 17 C LIG 1 1.691 0.488 6.665 0.00 0.00 +0.220 C ATOM 18 C LIG 1 1.064 -0.528 5.712 0.00 0.00 +0.241 C BRANCH 18 19 ATOM 19 O LIG 1 -0.194 -0.933 6.251 0.00 0.00 -0.215 OA ATOM 20 H LIG 1 -0.566 -1.575 5.628 0.00 0.00 +0.000 HD ENDBRANCH 18 19 BRANCH 17 21 ATOM 21 O LIG 1 2.113 -0.182 7.854 0.00 0.00 -0.217 OA ATOM 22 H LIG 1 2.776 -0.833 7.579 0.00 0.00 +0.000 HD ENDBRANCH 17 21 BRANCH 16 23 ATOM 23 O LIG 1 3.309 2.238 6.876 0.00 0.00 -0.218 OA ATOM 24 H LIG 1 2.553 2.843 6.930 0.00 0.00 +0.000 HD ENDBRANCH 16 23 ENDBRANCH 11 12 ENDBRANCH 6 11 BRANCH 3 25 ATOM 25 C LIG 1 -4.406 2.787 5.123 0.00 0.00 +0.214 C BRANCH 25 26 ATOM 26 O LIG 1 -4.663 4.147 4.825 0.00 0.00 -0.218 OA ATOM 27 H LIG 1 -5.266 4.481 5.510 0.00 0.00 +0.000 HD ENDBRANCH 25 26 ENDBRANCH 3 25 BRANCH 1 28 ATOM 28 O LIG 1 -1.970 2.789 1.795 0.00 0.00 -0.450 OA BRANCH 28 32 ATOM 29 C LIG 1 -1.687 6.490 -0.079 0.00 0.00 +0.113 A ATOM 30 C LIG 1 -1.161 5.354 -0.695 0.00 0.00 +0.204 A ATOM 31 C LIG 1 -1.256 4.112 -0.066 0.00 0.00 +0.079 A ATOM 32 C LIG 1 -1.877 4.006 1.179 0.00 0.00 +0.148 A ATOM 33 C LIG 1 -2.403 5.142 1.794 0.00 0.00 +0.079 A ATOM 34 C LIG 1 -2.308 6.384 1.166 0.00 0.00 +0.204 A BRANCH 34 35 ATOM 35 O LIG 1 -2.829 7.480 1.786 0.00 0.00 -0.286 OA ATOM 36 H LIG 1 -3.220 7.229 2.637 0.00 0.00 +0.000 HD ENDBRANCH 34 35 BRANCH 30 37 ATOM 37 O LIG 1 -0.551 5.435 -1.911 0.00 0.00 -0.286 OA ATOM 38 H LIG 1 -0.245 4.559 -2.191 0.00 0.00 +0.000 HD ENDBRANCH 30 37 BRANCH 29 39 ATOM 39 C LIG 1 -1.588 7.788 -0.736 0.00 0.00 +0.180 C ATOM 40 O LIG 1 -2.105 7.973 -1.855 0.00 0.00 -0.291 OA BRANCH 39 41 ATOM 41 C LIG 1 -0.839 8.940 -0.045 0.00 0.00 +0.074 C BRANCH 41 42 ATOM 42 C LIG 1 -0.168 9.901 -1.030 0.00 0.00 +0.035 C BRANCH 42 44 ATOM 43 C LIG 1 -0.102 12.197 -0.008 0.00 0.00 -0.001 A ATOM 44 C LIG 1 0.562 11.009 -0.316 0.00 0.00 -0.018 A ATOM 45 C LIG 1 1.901 10.847 0.038 0.00 0.00 +0.041 A ATOM 46 C LIG 1 2.576 11.872 0.701 0.00 0.00 +0.229 A ATOM 47 C LIG 1 1.912 13.060 1.009 0.00 0.00 +0.177 A ATOM 48 C LIG 1 0.572 13.222 0.654 0.00 0.00 +0.040 A BRANCH 47 49 ATOM 49 O LIG 1 2.560 14.069 1.656 0.00 0.00 -0.468 OA ATOM 50 C LIG 1 1.808 15.249 1.933 0.00 0.00 +0.253 C ENDBRANCH 47 49 BRANCH 46 51 ATOM 51 O LIG 1 3.884 11.703 1.042 0.00 0.00 -0.283 OA ATOM 52 H LIG 1 4.194 10.829 0.757 0.00 0.00 +0.000 HD ENDBRANCH 46 51 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 29 39 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 19 ENDMDL MODEL 884 REMARK Name = DCSD000986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.088 -2.516 0.290 0.00 0.00 +0.026 C ATOM 2 C LIG 1 -0.145 -1.489 -0.768 0.00 0.00 +0.146 C ATOM 3 O LIG 1 -1.467 -0.911 -0.493 0.00 0.00 -0.370 OA ATOM 4 C LIG 1 -1.232 -0.660 0.935 0.00 0.00 +0.146 C ATOM 5 C LIG 1 -0.023 0.228 0.804 0.00 0.00 +0.133 C ATOM 6 C LIG 1 -0.008 1.678 0.653 0.00 0.00 +0.326 C ATOM 7 O LIG 1 0.730 1.943 -0.480 0.00 0.00 -0.392 OA ATOM 8 C LIG 1 1.137 0.805 -1.141 0.00 0.00 +0.326 C ATOM 9 O LIG 1 1.724 0.751 -2.204 0.00 0.00 -0.249 OA ATOM 10 O LIG 1 -0.558 2.491 1.371 0.00 0.00 -0.249 OA ATOM 11 C LIG 1 0.699 -0.323 -0.326 0.00 0.00 +0.133 C ATOM 12 C LIG 1 -0.770 -1.996 1.359 0.00 0.00 +0.026 C ENDROOT TORSDOF 0 ENDMDL MODEL 885 REMARK Name = DCSD000987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.043 2.035 -2.192 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.468 2.064 -1.946 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -1.238 1.007 -2.744 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -2.746 0.936 -2.478 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 -3.522 -0.081 -3.320 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 -5.032 -0.050 -3.073 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 -5.755 -1.066 -3.959 0.00 0.00 +0.000 C BRANCH 7 8 ATOM 8 C LIG 1 -7.277 -1.084 -3.781 0.00 0.00 +0.000 C BRANCH 8 9 ATOM 9 C LIG 1 -8.009 -2.114 -4.650 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 -9.523 -2.196 -4.419 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 -10.224 -3.174 -5.366 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 -11.726 -3.240 -5.079 0.00 0.00 +0.003 C BRANCH 12 13 ATOM 13 C LIG 1 -12.435 -4.189 -6.042 0.00 0.00 +0.035 C BRANCH 13 14 ATOM 14 C LIG 1 -13.936 -4.229 -5.790 0.00 0.00 +0.182 C BRANCH 14 15 ATOM 15 O LIG 1 -14.536 -5.114 -6.725 0.00 0.00 -0.220 OA ATOM 16 H LIG 1 -15.489 -5.116 -6.538 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 1.745 3.166 -1.437 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 3.267 3.170 -1.617 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 C LIG 1 3.953 4.345 -0.916 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 5.462 4.354 -1.179 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 6.177 5.503 -0.461 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C LIG 1 7.673 5.570 -0.781 0.00 0.00 +0.000 C BRANCH 22 23 ATOM 23 C LIG 1 8.399 6.710 -0.058 0.00 0.00 +0.000 C BRANCH 23 24 ATOM 24 C LIG 1 9.905 6.814 -0.330 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 C LIG 1 10.589 7.939 0.452 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 C LIG 1 12.085 8.011 0.134 0.00 0.00 +0.000 C BRANCH 26 27 ATOM 27 C LIG 1 12.818 9.109 0.912 0.00 0.00 +0.000 C BRANCH 27 28 ATOM 28 C LIG 1 14.315 9.249 0.618 0.00 0.00 +0.000 C BRANCH 28 30 ATOM 29 C LIG 1 16.517 10.462 1.046 0.00 0.00 +0.000 C ATOM 30 C LIG 1 15.055 10.311 1.435 0.00 0.00 +0.000 C ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 27 ENDMDL MODEL 886 REMARK Name = DCSD000989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.931 0.911 2.655 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -2.757 -0.212 2.733 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -3.801 -0.340 3.735 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -4.567 -1.433 3.772 0.00 0.00 +0.082 A ATOM 5 C LIG 1 -4.391 -2.542 2.816 0.00 0.00 +0.346 A ATOM 6 O LIG 1 -3.386 -2.398 1.865 0.00 0.00 -0.421 OA ATOM 7 O LIG 1 -5.102 -3.540 2.863 0.00 0.00 -0.244 OA ATOM 8 C LIG 1 -2.573 -1.247 1.819 0.00 0.00 +0.148 A ATOM 9 C LIG 1 -1.590 -1.188 0.833 0.00 0.00 +0.051 A ATOM 10 C LIG 1 -0.771 -0.063 0.762 0.00 0.00 +0.138 A ATOM 11 C LIG 1 -0.941 0.984 1.671 0.00 0.00 +0.037 A ENDROOT BRANCH 10 12 ATOM 12 O LIG 1 0.201 0.033 -0.188 0.00 0.00 -0.472 OA ATOM 13 C LIG 1 0.992 1.220 -0.187 0.00 0.00 +0.253 C ENDBRANCH 10 12 BRANCH 9 14 ATOM 14 C LIG 1 -1.412 -2.312 -0.135 0.00 0.00 +0.058 C BRANCH 14 15 ATOM 15 C LIG 1 -0.731 -3.510 0.477 0.00 0.00 -0.030 C ATOM 16 C LIG 1 0.444 -4.067 0.126 0.00 0.00 -0.048 C ATOM 17 C LIG 1 1.246 -3.498 -1.015 0.00 0.00 +0.026 C ATOM 18 C LIG 1 1.066 -5.267 0.782 0.00 0.00 +0.026 C ENDBRANCH 14 15 ENDBRANCH 9 14 TORSDOF 3 ENDMDL MODEL 887 REMARK Name = DCSD000990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.598 3.547 -0.535 0.00 0.00 +0.011 C ATOM 2 C LIG 1 -1.339 2.297 -1.011 0.00 0.00 +0.015 C ATOM 3 C LIG 1 -0.224 1.347 -0.834 0.00 0.00 +0.094 C ATOM 4 N LIG 1 0.609 1.825 0.387 0.00 0.00 -0.286 N ATOM 5 C LIG 1 0.488 3.125 0.935 0.00 0.00 +0.225 C ATOM 6 O LIG 1 1.154 3.612 1.838 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 1.341 0.791 0.856 0.00 0.00 +0.094 C ATOM 8 C LIG 1 1.527 -0.653 0.818 0.00 0.00 +0.074 C ATOM 9 C LIG 1 0.658 -1.091 -0.467 0.00 0.00 +0.077 C ATOM 10 N LIG 1 0.292 -2.667 -0.513 0.00 0.00 +0.247 N ATOM 11 O LIG 1 1.303 -3.449 -0.931 0.00 0.00 -0.773 OA ATOM 12 C LIG 1 -0.835 -2.796 -1.430 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -1.705 -1.985 -2.095 0.00 0.00 +0.061 C ATOM 14 C LIG 1 -1.494 -0.705 -1.679 0.00 0.00 +0.008 C ATOM 15 C LIG 1 -0.065 -3.022 0.858 0.00 0.00 +0.103 C ATOM 16 C LIG 1 0.202 -2.520 2.098 0.00 0.00 +0.061 C ATOM 17 C LIG 1 0.964 -1.397 1.960 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -0.656 -0.120 -0.616 0.00 0.00 +0.067 C ATOM 19 C LIG 1 -0.622 3.860 0.362 0.00 0.00 +0.085 C ENDROOT TORSDOF 0 ENDMDL MODEL 888 REMARK Name = DCSD000992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.074 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.201 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.079 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.142 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.037 -2.225 -0.115 0.00 0.00 +0.177 C ATOM 8 O LIG 1 5.190 -2.302 0.310 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 3.757 -2.788 -1.477 0.00 0.00 +0.077 C ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 O LIG 1 3.880 -2.228 2.724 0.00 0.00 -0.286 OA ATOM 11 H LIG 1 3.693 -2.155 3.673 0.00 0.00 +0.000 HD ENDBRANCH 3 10 BRANCH 5 12 ATOM 12 O LIG 1 -0.290 0.074 2.612 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 -1.314 0.664 1.813 0.00 0.00 +0.253 C ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 889 REMARK Name = DCSD000993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.202 2.739 2.001 0.00 0.00 +0.004 C ATOM 2 C LIG 1 -1.544 2.640 2.409 0.00 0.00 +0.015 C ATOM 3 C LIG 1 -2.328 1.577 1.935 0.00 0.00 +0.107 C ATOM 4 C LIG 1 -1.762 0.629 1.068 0.00 0.00 +0.178 C ATOM 5 C LIG 1 -0.429 0.738 0.672 0.00 0.00 +0.173 C ATOM 6 C LIG 1 -3.658 1.496 2.345 0.00 0.00 +0.293 C ATOM 7 N LIG 1 -4.207 2.411 3.177 0.00 0.00 -0.164 NA ATOM 8 C LIG 1 -5.621 2.213 3.585 0.00 0.00 +0.327 C ATOM 9 C LIG 1 -6.334 3.551 3.635 0.00 0.00 +0.112 C ATOM 10 C LIG 1 -5.573 4.469 4.549 0.00 0.00 -0.006 A ATOM 11 C LIG 1 -4.165 4.396 4.559 0.00 0.00 +0.063 A ATOM 12 C LIG 1 -3.478 5.260 5.431 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -4.162 6.173 6.240 0.00 0.00 +0.173 A ATOM 14 C LIG 1 -5.550 6.246 6.194 0.00 0.00 +0.172 A ATOM 15 C LIG 1 -6.256 5.397 5.348 0.00 0.00 +0.036 A ATOM 16 C LIG 1 -3.469 3.449 3.668 0.00 0.00 +0.226 C ATOM 17 C LIG 1 -2.125 3.572 3.275 0.00 0.00 +0.070 C ATOM 18 C LIG 1 0.350 1.792 1.138 0.00 0.00 +0.040 C ENDROOT BRANCH 4 19 ATOM 19 O LIG 1 -2.504 -0.416 0.593 0.00 0.00 -0.468 OA ATOM 20 C LIG 1 -2.501 -1.611 1.368 0.00 0.00 +0.253 C ENDBRANCH 4 19 BRANCH 5 21 ATOM 21 O LIG 1 0.123 -0.180 -0.170 0.00 0.00 -0.468 OA ATOM 22 C LIG 1 1.492 0.006 -0.524 0.00 0.00 +0.253 C ENDBRANCH 5 21 BRANCH 13 23 ATOM 23 O LIG 1 -3.454 6.991 7.069 0.00 0.00 -0.468 OA ATOM 24 C LIG 1 -3.194 6.511 8.386 0.00 0.00 +0.253 C ENDBRANCH 13 23 BRANCH 14 25 ATOM 25 O LIG 1 -6.226 7.135 6.971 0.00 0.00 -0.468 OA ATOM 26 C LIG 1 -7.648 7.143 6.862 0.00 0.00 +0.253 C ENDBRANCH 14 25 TORSDOF 4 ENDMDL MODEL 890 REMARK Name = DCSD000994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.013 -0.061 4.058 0.00 0.00 +0.108 A ATOM 2 C LIG 1 -0.012 0.688 3.480 0.00 0.00 +0.150 A ATOM 3 C LIG 1 -0.983 1.281 4.287 0.00 0.00 +0.079 A ATOM 4 C LIG 1 -0.929 1.125 5.672 0.00 0.00 +0.202 A ATOM 5 C LIG 1 0.095 0.375 6.250 0.00 0.00 +0.084 A ATOM 6 C LIG 1 1.067 -0.217 5.443 0.00 0.00 +0.205 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.029 -0.680 3.215 0.00 0.00 +0.179 C ATOM 8 O LIG 1 2.189 -1.916 3.217 0.00 0.00 -0.291 OA BRANCH 7 9 ATOM 9 C LIG 1 2.913 0.197 2.312 0.00 0.00 +0.074 C BRANCH 9 10 ATOM 10 C LIG 1 4.316 -0.376 2.099 0.00 0.00 +0.035 C BRANCH 10 12 ATOM 11 C LIG 1 5.150 0.332 -0.165 0.00 0.00 -0.001 A ATOM 12 C LIG 1 5.153 0.515 1.218 0.00 0.00 -0.021 A ATOM 13 C LIG 1 5.933 1.523 1.786 0.00 0.00 -0.001 A ATOM 14 C LIG 1 6.708 2.348 0.971 0.00 0.00 +0.042 A ATOM 15 C LIG 1 6.705 2.164 -0.412 0.00 0.00 +0.196 A ATOM 16 C LIG 1 5.925 1.156 -0.980 0.00 0.00 +0.042 A BRANCH 15 17 ATOM 17 O LIG 1 7.463 2.967 -1.207 0.00 0.00 -0.287 OA ATOM 18 H LIG 1 7.945 3.615 -0.669 0.00 0.00 +0.000 HD ENDBRANCH 15 17 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 19 ATOM 19 O LIG 1 -1.877 1.703 6.459 0.00 0.00 -0.286 OA ATOM 20 H LIG 1 -2.518 2.187 5.914 0.00 0.00 +0.000 HD ENDBRANCH 4 19 BRANCH 6 21 ATOM 21 O LIG 1 2.059 -0.945 6.029 0.00 0.00 -0.286 OA ATOM 22 H LIG 1 1.945 -0.951 6.992 0.00 0.00 +0.000 HD ENDBRANCH 6 21 BRANCH 2 23 ATOM 23 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.450 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.264 0.374 1.483 0.00 0.00 +0.322 C ATOM 25 O LIG 1 -2.249 1.405 1.451 0.00 0.00 -0.316 OA ATOM 26 C LIG 1 -1.788 2.584 0.788 0.00 0.00 +0.185 C ATOM 27 C LIG 1 -1.468 2.277 -0.679 0.00 0.00 +0.214 C ATOM 28 C LIG 1 -0.457 1.133 -0.784 0.00 0.00 +0.221 C ATOM 29 C LIG 1 -0.884 -0.061 0.068 0.00 0.00 +0.254 C BRANCH 27 30 ATOM 30 O LIG 1 -0.908 3.422 -1.317 0.00 0.00 -0.218 OA ATOM 31 H LIG 1 -0.087 3.627 -0.844 0.00 0.00 +0.000 HD ENDBRANCH 27 30 BRANCH 28 32 ATOM 32 O LIG 1 -0.373 0.728 -2.152 0.00 0.00 -0.217 OA ATOM 33 H LIG 1 -1.262 0.440 -2.406 0.00 0.00 +0.000 HD ENDBRANCH 28 32 BRANCH 29 34 ATOM 34 O LIG 1 0.204 -0.981 0.128 0.00 0.00 -0.213 OA ATOM 35 H LIG 1 -0.095 -1.725 0.673 0.00 0.00 +0.000 HD ENDBRANCH 29 34 BRANCH 26 36 ATOM 36 C LIG 1 -2.882 3.638 0.930 0.00 0.00 +0.214 C BRANCH 36 37 ATOM 37 O LIG 1 -3.123 3.854 2.308 0.00 0.00 -0.218 OA ATOM 38 H LIG 1 -3.822 4.527 2.373 0.00 0.00 +0.000 HD ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 14 ENDMDL MODEL 891 REMARK Name = DCSD000995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.757 1.597 2.829 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.904 1.325 1.828 0.00 0.00 +0.000 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 3.721 2.813 3.755 0.00 0.00 +0.003 A ATOM 4 C LIG 1 2.586 2.811 2.926 0.00 0.00 +0.003 A ATOM 5 C LIG 1 2.237 3.949 2.195 0.00 0.00 +0.040 A ATOM 6 C LIG 1 3.044 5.061 2.318 0.00 0.00 +0.176 A ATOM 7 O LIG 1 2.864 6.253 1.686 0.00 0.00 -0.435 OA ATOM 8 C LIG 1 3.986 7.005 2.190 0.00 0.00 +0.429 C ATOM 9 O LIG 1 4.810 6.256 3.107 0.00 0.00 -0.435 OA ATOM 10 C LIG 1 4.156 5.063 3.129 0.00 0.00 +0.176 A ATOM 11 C LIG 1 4.522 3.953 3.862 0.00 0.00 +0.040 A ENDBRANCH 1 4 BRANCH 2 12 ATOM 12 C LIG 1 0.118 0.111 1.777 0.00 0.00 +0.005 C ATOM 13 C LIG 1 -0.735 -0.165 0.780 0.00 0.00 +0.058 C BRANCH 13 14 ATOM 14 C LIG 1 -1.540 -1.401 0.720 0.00 0.00 +0.249 C ATOM 15 O LIG 1 -0.934 -2.474 0.689 0.00 0.00 -0.270 OA ATOM 16 N LIG 1 -2.927 -1.274 0.699 0.00 0.00 -0.276 N ATOM 17 C LIG 1 -3.683 -0.012 0.688 0.00 0.00 +0.094 C ATOM 18 C LIG 1 -4.746 0.005 1.787 0.00 0.00 +0.022 C ATOM 19 C LIG 1 -5.639 -1.231 1.727 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -4.798 -2.504 1.744 0.00 0.00 +0.022 C ATOM 21 C LIG 1 -3.753 -2.483 0.634 0.00 0.00 +0.094 C ENDBRANCH 13 14 ENDBRANCH 2 12 TORSDOF 3 ENDMDL MODEL 892 REMARK Name = DCSD000996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.796 0.998 2.397 0.00 0.00 +0.051 C ATOM 2 C LIG 1 2.389 -0.055 3.308 0.00 0.00 +0.124 C ATOM 3 C LIG 1 3.652 0.318 4.192 0.00 0.00 +0.099 C ATOM 4 C LIG 1 3.953 1.774 4.391 0.00 0.00 +0.174 C ATOM 5 O LIG 1 5.018 2.102 4.968 0.00 0.00 -0.218 OA ATOM 6 C LIG 1 3.182 2.772 3.694 0.00 0.00 +0.007 A ATOM 7 C LIG 1 3.307 4.080 3.819 0.00 0.00 +0.038 A ATOM 8 C LIG 1 2.651 5.169 3.184 0.00 0.00 +0.176 A ATOM 9 O LIG 1 2.797 6.552 3.320 0.00 0.00 -0.435 OA ATOM 10 C LIG 1 1.843 6.731 2.399 0.00 0.00 +0.429 C ATOM 11 O LIG 1 1.086 5.904 1.669 0.00 0.00 -0.435 OA ATOM 12 C LIG 1 1.712 4.814 2.278 0.00 0.00 +0.176 A ATOM 13 C LIG 1 1.542 3.412 2.117 0.00 0.00 +0.036 A ATOM 14 C LIG 1 3.110 -0.262 5.399 0.00 0.00 +0.207 C ATOM 15 O LIG 1 1.894 -0.728 5.569 0.00 0.00 -0.449 OA ATOM 16 C LIG 1 1.306 -0.561 4.332 0.00 0.00 +0.313 C ATOM 17 O LIG 1 0.136 -0.815 4.087 0.00 0.00 -0.251 OA ATOM 18 C LIG 1 2.124 2.377 2.688 0.00 0.00 -0.017 A ENDROOT BRANCH 1 23 ATOM 19 C LIG 1 -0.007 -1.379 0.048 0.00 0.00 +0.175 A ATOM 20 C LIG 1 -0.621 -0.427 -0.914 0.00 0.00 +0.206 A ATOM 21 C LIG 1 -0.426 0.910 -0.731 0.00 0.00 +0.175 A ATOM 22 C LIG 1 0.379 1.244 0.415 0.00 0.00 +0.036 A ATOM 23 C LIG 1 0.982 0.537 1.330 0.00 0.00 -0.012 A ATOM 24 C LIG 1 0.691 -0.821 1.003 0.00 0.00 +0.036 A BRANCH 19 26 ATOM 25 C LIG 1 0.370 -3.614 -0.161 0.00 0.00 +0.253 C ATOM 26 O LIG 1 -0.529 -2.628 0.250 0.00 0.00 -0.468 OA ENDBRANCH 19 26 BRANCH 20 27 ATOM 27 O LIG 1 -1.336 -0.933 -1.973 0.00 0.00 -0.465 OA ATOM 28 C LIG 1 -0.505 -1.141 -3.073 0.00 0.00 +0.253 C ENDBRANCH 20 27 BRANCH 21 29 ATOM 29 O LIG 1 -0.928 1.880 -1.557 0.00 0.00 -0.468 OA ATOM 30 C LIG 1 -1.160 3.061 -0.850 0.00 0.00 +0.253 C ENDBRANCH 21 29 ENDBRANCH 1 23 TORSDOF 4 ENDMDL MODEL 893 REMARK Name = DCSD000997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.145 0.727 0.666 0.00 0.00 +0.009 C ATOM 2 C LIG 1 0.939 0.055 0.217 0.00 0.00 +0.075 C ATOM 3 C LIG 1 1.750 -0.904 1.064 0.00 0.00 +0.282 C ATOM 4 O LIG 1 2.996 -0.487 1.099 0.00 0.00 -0.251 OA ATOM 5 C LIG 1 1.250 -1.028 2.478 0.00 0.00 +0.117 C ATOM 6 C LIG 1 0.079 -0.293 2.890 0.00 0.00 +0.202 C ATOM 7 C LIG 1 -0.573 0.523 2.047 0.00 0.00 +0.043 C ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 -0.205 2.424 -1.089 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -0.842 1.625 -0.230 0.00 0.00 +0.000 C BRANCH 8 11 ATOM 10 C LIG 1 -2.212 3.180 -2.342 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -0.869 3.360 -2.013 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.154 4.426 -2.559 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -0.783 5.313 -3.433 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -2.126 5.132 -3.763 0.00 0.00 +0.196 A ATOM 15 C LIG 1 -2.841 4.066 -3.217 0.00 0.00 +0.042 A BRANCH 14 16 ATOM 16 O LIG 1 -2.740 5.997 -4.616 0.00 0.00 -0.287 OA ATOM 17 H LIG 1 -2.116 6.681 -4.908 0.00 0.00 +0.000 HD ENDBRANCH 14 16 ENDBRANCH 8 11 ENDBRANCH 1 9 BRANCH 6 18 ATOM 18 O LIG 1 -0.344 -0.462 4.191 0.00 0.00 -0.286 OA ATOM 19 H LIG 1 0.237 -1.079 4.648 0.00 0.00 +0.000 HD ENDBRANCH 6 18 BRANCH 3 20 ATOM 20 O LIG 1 1.678 -2.189 0.468 0.00 0.00 -0.422 OA BRANCH 20 21 ATOM 21 C LIG 1 0.330 -2.653 0.394 0.00 0.00 +0.324 C ATOM 22 O LIG 1 -0.257 -2.234 -0.837 0.00 0.00 -0.316 OA ATOM 23 C LIG 1 0.472 -2.693 -1.976 0.00 0.00 +0.185 C ATOM 24 C LIG 1 0.474 -4.225 -2.023 0.00 0.00 +0.214 C ATOM 25 C LIG 1 1.030 -4.805 -0.722 0.00 0.00 +0.221 C ATOM 26 C LIG 1 0.354 -4.178 0.496 0.00 0.00 +0.254 C BRANCH 24 27 ATOM 27 O LIG 1 1.288 -4.688 -3.098 0.00 0.00 -0.218 OA ATOM 28 H LIG 1 2.186 -4.370 -2.921 0.00 0.00 +0.000 HD ENDBRANCH 24 27 BRANCH 25 29 ATOM 29 O LIG 1 0.794 -6.214 -0.717 0.00 0.00 -0.217 OA ATOM 30 H LIG 1 1.157 -6.548 0.117 0.00 0.00 +0.000 HD ENDBRANCH 25 29 BRANCH 26 31 ATOM 31 O LIG 1 -0.983 -4.671 0.570 0.00 0.00 -0.213 OA ATOM 32 H LIG 1 -1.385 -4.257 1.349 0.00 0.00 +0.000 HD ENDBRANCH 26 31 BRANCH 23 33 ATOM 33 C LIG 1 -0.188 -2.081 -3.208 0.00 0.00 +0.214 C BRANCH 33 34 ATOM 34 O LIG 1 -0.158 -0.671 -3.081 0.00 0.00 -0.218 OA ATOM 35 H LIG 1 -0.582 -0.303 -3.875 0.00 0.00 +0.000 HD ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 11 ENDMDL MODEL 894 REMARK Name = DCSD000998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.659 0.023 4.065 0.00 0.00 +0.219 C ATOM 2 O LIG 1 -0.897 0.261 2.668 0.00 0.00 -0.472 OA ATOM 3 C LIG 1 -2.192 0.577 2.348 0.00 0.00 +0.138 A ATOM 4 C LIG 1 -2.533 0.478 0.997 0.00 0.00 +0.057 A ATOM 5 C LIG 1 -3.827 0.784 0.579 0.00 0.00 +0.198 A ATOM 6 C LIG 1 -4.780 1.195 1.509 0.00 0.00 +0.084 A ATOM 7 C LIG 1 -4.438 1.307 2.857 0.00 0.00 +0.198 A ATOM 8 C LIG 1 -3.137 1.012 3.287 0.00 0.00 +0.053 A ATOM 9 C LIG 1 -2.785 1.147 4.744 0.00 0.00 +0.070 C ATOM 10 C LIG 1 -1.272 1.117 4.948 0.00 0.00 +0.200 C ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.498 0.027 -0.029 0.00 0.00 +0.091 C ATOM 12 C LIG 1 -1.048 -1.421 0.273 0.00 0.00 +0.204 C ATOM 13 C LIG 1 0.289 -1.719 -0.420 0.00 0.00 +0.219 C ATOM 14 O LIG 1 1.316 -0.822 0.025 0.00 0.00 -0.472 OA ATOM 15 C LIG 1 0.997 0.502 -0.111 0.00 0.00 +0.142 A ATOM 16 C LIG 1 2.077 1.387 -0.183 0.00 0.00 +0.079 A ATOM 17 C LIG 1 1.852 2.752 -0.348 0.00 0.00 +0.202 A ATOM 18 C LIG 1 0.550 3.233 -0.441 0.00 0.00 +0.084 A ATOM 19 C LIG 1 -0.529 2.352 -0.350 0.00 0.00 +0.198 A ATOM 20 C LIG 1 -0.320 0.975 -0.155 0.00 0.00 +0.057 A BRANCH 13 21 ATOM 21 C LIG 1 0.776 -3.129 -0.135 0.00 0.00 +0.023 A ATOM 22 C LIG 1 1.004 -3.536 1.179 0.00 0.00 +0.045 A ATOM 23 C LIG 1 1.453 -4.830 1.440 0.00 0.00 +0.234 A ATOM 24 C LIG 1 1.674 -5.718 0.387 0.00 0.00 +0.234 A ATOM 25 C LIG 1 1.446 -5.311 -0.927 0.00 0.00 +0.045 A ATOM 26 C LIG 1 0.997 -4.016 -1.189 0.00 0.00 +0.003 A BRANCH 23 27 ATOM 27 O LIG 1 1.672 -5.217 2.728 0.00 0.00 -0.283 OA ATOM 28 H LIG 1 1.472 -4.487 3.336 0.00 0.00 +0.000 HD ENDBRANCH 23 27 BRANCH 24 29 ATOM 29 O LIG 1 2.113 -6.985 0.629 0.00 0.00 -0.283 OA ATOM 30 H LIG 1 2.215 -7.469 -0.205 0.00 0.00 +0.000 HD ENDBRANCH 24 29 ENDBRANCH 13 21 BRANCH 12 31 ATOM 31 O LIG 1 -2.031 -2.326 -0.231 0.00 0.00 -0.218 OA ATOM 32 H LIG 1 -2.085 -2.167 -1.185 0.00 0.00 +0.000 HD ENDBRANCH 12 31 BRANCH 17 33 ATOM 33 O LIG 1 2.905 3.610 -0.431 0.00 0.00 -0.286 OA ATOM 34 H LIG 1 3.742 3.125 -0.359 0.00 0.00 +0.000 HD ENDBRANCH 17 33 BRANCH 19 35 ATOM 35 O LIG 1 -1.786 2.868 -0.471 0.00 0.00 -0.287 OA ATOM 36 H LIG 1 -1.740 3.826 -0.611 0.00 0.00 +0.000 HD ENDBRANCH 19 35 ENDBRANCH 4 11 BRANCH 1 38 ATOM 37 C LIG 1 1.294 -1.002 5.291 0.00 0.00 +0.003 A ATOM 38 C LIG 1 0.832 -0.129 4.306 0.00 0.00 +0.023 A ATOM 39 C LIG 1 1.740 0.604 3.542 0.00 0.00 +0.045 A ATOM 40 C LIG 1 3.110 0.463 3.762 0.00 0.00 +0.234 A ATOM 41 C LIG 1 3.572 -0.411 4.747 0.00 0.00 +0.234 A ATOM 42 C LIG 1 2.664 -1.143 5.511 0.00 0.00 +0.045 A BRANCH 40 43 ATOM 43 O LIG 1 3.987 1.184 3.010 0.00 0.00 -0.283 OA ATOM 44 H LIG 1 3.507 1.740 2.376 0.00 0.00 +0.000 HD ENDBRANCH 40 43 BRANCH 41 45 ATOM 45 O LIG 1 4.908 -0.558 4.972 0.00 0.00 -0.283 OA ATOM 46 H LIG 1 5.059 -1.198 5.685 0.00 0.00 +0.000 HD ENDBRANCH 41 45 ENDBRANCH 1 38 BRANCH 5 47 ATOM 47 O LIG 1 -4.179 0.686 -0.734 0.00 0.00 -0.287 OA ATOM 48 H LIG 1 -5.110 0.933 -0.850 0.00 0.00 +0.000 HD ENDBRANCH 5 47 BRANCH 7 49 ATOM 49 O LIG 1 -5.394 1.711 3.742 0.00 0.00 -0.287 OA ATOM 50 H LIG 1 -6.230 1.873 3.279 0.00 0.00 +0.000 HD ENDBRANCH 7 49 BRANCH 10 51 ATOM 51 O LIG 1 -0.726 2.391 4.601 0.00 0.00 -0.218 OA ATOM 52 H LIG 1 -1.145 3.036 5.188 0.00 0.00 +0.000 HD ENDBRANCH 10 51 TORSDOF 13 ENDMDL MODEL 895 REMARK Name = DCSD001000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.069 -2.379 0.271 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.021 -2.462 -0.837 0.00 0.00 +0.000 C ATOM 3 O LIG 1 0.107 -1.317 -1.681 0.00 0.00 +0.000 OA ATOM 4 P LIG 1 -0.090 0.138 -0.969 0.00 0.00 +0.000 P ATOM 5 O LIG 1 -1.542 0.372 -0.634 0.00 0.00 +0.000 OA ATOM 6 N LIG 1 0.937 0.079 0.338 0.00 0.00 +0.000 NA ATOM 7 H LIG 1 0.862 0.872 0.961 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.896 -1.136 1.149 0.00 0.00 +0.000 C ENDROOT BRANCH 4 9 ATOM 9 N LIG 1 0.570 1.227 -2.030 0.00 0.00 +0.000 NA BRANCH 9 10 ATOM 10 C LIG 1 1.005 2.505 -1.471 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 -0.125 3.260 -0.792 0.00 0.00 +0.000 C ATOM 12 CL LIG 1 0.440 4.813 -0.129 0.00 0.00 +0.000 Cl ENDBRANCH 10 11 ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 -0.162 1.454 -3.274 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 -0.156 0.238 -4.186 0.00 0.00 +0.000 C ATOM 15 CL LIG 1 -1.051 0.554 -5.693 0.00 0.00 +0.000 Cl ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 4 9 TORSDOF 5 ENDMDL MODEL 896 REMARK Name = DCSD001001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.231 0.217 -2.040 0.00 0.00 +0.184 C ATOM 2 O LIG 1 -2.980 -0.566 -2.666 0.00 0.00 -0.217 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.034 -0.319 -1.466 0.00 0.00 +0.012 A ATOM 4 C LIG 1 0.019 -0.832 -2.139 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.218 -1.357 -1.252 0.00 0.00 +0.081 A ATOM 6 N LIG 1 1.289 -1.345 0.048 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 0.140 -0.795 0.497 0.00 0.00 +0.099 A ATOM 8 C LIG 1 2.315 -1.895 -2.035 0.00 0.00 +0.022 A ATOM 9 C LIG 1 2.318 -1.938 -3.238 0.00 0.00 +0.038 A ATOM 10 C LIG 1 1.326 -1.511 -4.194 0.00 0.00 +0.139 A ATOM 11 C LIG 1 0.307 -1.014 -3.532 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -0.837 -0.360 -0.047 0.00 0.00 +0.019 A BRANCH 10 13 ATOM 13 O LIG 1 1.646 -0.987 -5.417 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 2.381 -1.904 -6.168 0.00 0.00 +0.253 C ENDBRANCH 10 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 15 C LIG 1 -1.212 3.236 -3.886 0.00 0.00 +0.034 C ATOM 16 C LIG 1 -1.223 3.804 -2.429 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -1.473 2.544 -1.649 0.00 0.00 +0.010 C ATOM 18 C LIG 1 -2.664 1.632 -1.821 0.00 0.00 +0.109 C ATOM 19 N LIG 1 -3.490 2.208 -3.018 0.00 0.00 -0.276 NA ATOM 20 C LIG 1 -3.644 3.664 -2.607 0.00 0.00 +0.071 C ATOM 21 C LIG 1 -2.562 4.486 -2.337 0.00 0.00 +0.014 C ATOM 22 C LIG 1 -2.407 2.439 -4.059 0.00 0.00 +0.076 C BRANCH 15 24 ATOM 23 C LIG 1 0.789 3.656 -5.718 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -0.183 3.453 -4.829 0.00 0.00 -0.025 C ENDBRANCH 15 24 ENDBRANCH 1 18 TORSDOF 4 ENDMDL MODEL 897 REMARK Name = DCSD001002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.231 0.217 -2.040 0.00 0.00 +0.184 C ATOM 2 O LIG 1 -2.980 -0.566 -2.666 0.00 0.00 -0.217 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.034 -0.319 -1.466 0.00 0.00 +0.012 A ATOM 4 C LIG 1 0.019 -0.832 -2.139 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.218 -1.357 -1.252 0.00 0.00 +0.081 A ATOM 6 N LIG 1 1.289 -1.345 0.048 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 0.140 -0.795 0.497 0.00 0.00 +0.099 A ATOM 8 C LIG 1 2.315 -1.895 -2.035 0.00 0.00 +0.022 A ATOM 9 C LIG 1 2.318 -1.938 -3.238 0.00 0.00 +0.038 A ATOM 10 C LIG 1 1.326 -1.511 -4.194 0.00 0.00 +0.139 A ATOM 11 C LIG 1 0.307 -1.014 -3.532 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -0.837 -0.360 -0.047 0.00 0.00 +0.019 A BRANCH 10 13 ATOM 13 O LIG 1 1.646 -0.987 -5.417 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 2.381 -1.904 -6.168 0.00 0.00 +0.253 C ENDBRANCH 10 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 15 C LIG 1 -1.212 3.236 -3.886 0.00 0.00 +0.034 C ATOM 16 C LIG 1 -1.223 3.804 -2.429 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -1.473 2.544 -1.649 0.00 0.00 +0.010 C ATOM 18 C LIG 1 -2.664 1.632 -1.821 0.00 0.00 +0.109 C ATOM 19 N LIG 1 -3.490 2.208 -3.018 0.00 0.00 -0.276 NA ATOM 20 C LIG 1 -3.644 3.664 -2.607 0.00 0.00 +0.071 C ATOM 21 C LIG 1 -2.562 4.486 -2.337 0.00 0.00 +0.014 C ATOM 22 C LIG 1 -2.407 2.439 -4.059 0.00 0.00 +0.076 C BRANCH 15 24 ATOM 23 C LIG 1 0.789 3.656 -5.718 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -0.183 3.453 -4.829 0.00 0.00 -0.025 C ENDBRANCH 15 24 ENDBRANCH 1 18 TORSDOF 4 ENDMDL MODEL 898 REMARK Name = DCSD001003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.231 0.217 -2.040 0.00 0.00 +0.184 C ATOM 2 O LIG 1 -2.980 -0.566 -2.666 0.00 0.00 -0.217 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.034 -0.319 -1.466 0.00 0.00 +0.012 A ATOM 4 C LIG 1 0.019 -0.832 -2.139 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.218 -1.357 -1.252 0.00 0.00 +0.081 A ATOM 6 N LIG 1 1.289 -1.345 0.048 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 0.140 -0.795 0.497 0.00 0.00 +0.099 A ATOM 8 C LIG 1 2.315 -1.895 -2.035 0.00 0.00 +0.022 A ATOM 9 C LIG 1 2.318 -1.938 -3.238 0.00 0.00 +0.038 A ATOM 10 C LIG 1 1.326 -1.511 -4.194 0.00 0.00 +0.139 A ATOM 11 C LIG 1 0.307 -1.014 -3.532 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -0.837 -0.360 -0.047 0.00 0.00 +0.019 A BRANCH 10 13 ATOM 13 O LIG 1 1.646 -0.987 -5.417 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 2.381 -1.904 -6.168 0.00 0.00 +0.253 C ENDBRANCH 10 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 15 C LIG 1 -1.212 3.236 -3.886 0.00 0.00 +0.034 C ATOM 16 C LIG 1 -1.223 3.804 -2.429 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -1.473 2.544 -1.649 0.00 0.00 +0.010 C ATOM 18 C LIG 1 -2.664 1.632 -1.821 0.00 0.00 +0.109 C ATOM 19 N LIG 1 -3.490 2.208 -3.018 0.00 0.00 -0.276 NA ATOM 20 C LIG 1 -3.644 3.664 -2.607 0.00 0.00 +0.071 C ATOM 21 C LIG 1 -2.562 4.486 -2.337 0.00 0.00 +0.014 C ATOM 22 C LIG 1 -2.407 2.439 -4.059 0.00 0.00 +0.076 C BRANCH 15 24 ATOM 23 C LIG 1 0.789 3.656 -5.718 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -0.183 3.453 -4.829 0.00 0.00 -0.025 C ENDBRANCH 15 24 ENDBRANCH 1 18 TORSDOF 4 ENDMDL MODEL 899 REMARK Name = DCSD001004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.654 -0.103 -4.184 0.00 0.00 +0.165 C ATOM 2 C LIG 1 5.943 -0.618 -4.635 0.00 0.00 +0.126 C ATOM 3 C LIG 1 6.209 -2.125 -4.710 0.00 0.00 +0.025 C ATOM 4 C LIG 1 5.106 -3.133 -4.055 0.00 0.00 +0.030 C ATOM 5 C LIG 1 4.775 -4.110 -5.111 0.00 0.00 +0.068 C ATOM 6 N LIG 1 4.915 -4.543 -6.510 0.00 0.00 -0.274 NA ATOM 7 C LIG 1 5.848 -3.492 -7.175 0.00 0.00 +0.115 C ATOM 8 C LIG 1 5.243 -2.703 -8.354 0.00 0.00 +0.064 C ATOM 9 N LIG 1 5.911 -1.840 -9.085 0.00 0.00 -0.249 NA ATOM 10 C LIG 1 4.942 -1.425 -9.958 0.00 0.00 +0.084 C ATOM 11 C LIG 1 3.719 -2.004 -9.790 0.00 0.00 +0.015 C ATOM 12 C LIG 1 2.696 -1.591 -10.696 0.00 0.00 +0.004 C ATOM 13 C LIG 1 2.867 -0.777 -11.569 0.00 0.00 +0.037 C ATOM 14 C LIG 1 4.085 -0.067 -11.888 0.00 0.00 +0.140 C ATOM 15 C LIG 1 5.002 -0.474 -11.036 0.00 0.00 +0.056 C ATOM 16 C LIG 1 3.812 -2.849 -8.777 0.00 0.00 -0.005 C ATOM 17 C LIG 1 2.990 -3.745 -8.107 0.00 0.00 +0.045 C ATOM 18 C LIG 1 3.602 -4.438 -7.117 0.00 0.00 +0.077 C ATOM 19 C LIG 1 3.978 -2.296 -3.674 0.00 0.00 +0.043 C ATOM 20 C LIG 1 6.299 -2.536 -6.135 0.00 0.00 +0.013 C ATOM 21 C LIG 1 3.602 -0.944 -3.671 0.00 0.00 +0.196 C ENDROOT BRANCH 1 23 ATOM 22 C LIG 1 3.712 1.486 -5.511 0.00 0.00 +0.174 C ATOM 23 O LIG 1 4.423 1.243 -4.337 0.00 0.00 -0.349 OA ENDBRANCH 1 23 BRANCH 14 24 ATOM 24 O LIG 1 4.061 1.234 -12.316 0.00 0.00 -0.471 OA ATOM 25 C LIG 1 3.327 1.351 -13.495 0.00 0.00 +0.253 C ENDBRANCH 14 24 BRANCH 2 26 ATOM 26 C LIG 1 7.053 0.283 -4.966 0.00 0.00 +0.319 C ATOM 27 O LIG 1 7.571 0.326 -6.072 0.00 0.00 -0.250 OA BRANCH 26 28 ATOM 28 O LIG 1 7.360 1.009 -3.860 0.00 0.00 -0.444 OA ATOM 29 C LIG 1 8.408 1.932 -3.994 0.00 0.00 +0.256 C ENDBRANCH 26 28 ENDBRANCH 2 26 BRANCH 21 30 ATOM 30 O LIG 1 2.590 -0.464 -2.889 0.00 0.00 -0.447 OA BRANCH 30 31 ATOM 31 C LIG 1 1.367 -1.032 -3.132 0.00 0.00 +0.341 C ATOM 32 O LIG 1 1.084 -1.897 -3.947 0.00 0.00 -0.245 OA BRANCH 31 33 ATOM 33 C LIG 1 0.396 -0.444 -2.239 0.00 0.00 +0.082 A ATOM 34 C LIG 1 0.641 0.417 -1.130 0.00 0.00 +0.047 A ATOM 35 C LIG 1 -0.145 0.876 -0.195 0.00 0.00 +0.176 A ATOM 36 C LIG 1 -1.558 0.444 -0.260 0.00 0.00 +0.206 A ATOM 37 C LIG 1 -1.939 -0.388 -1.278 0.00 0.00 +0.176 A ATOM 38 C LIG 1 -0.872 -0.743 -2.177 0.00 0.00 +0.047 A BRANCH 35 39 ATOM 39 O LIG 1 0.327 1.691 0.793 0.00 0.00 -0.468 OA ATOM 40 C LIG 1 0.866 2.861 0.256 0.00 0.00 +0.253 C ENDBRANCH 35 39 BRANCH 36 41 ATOM 41 O LIG 1 -2.374 0.929 0.729 0.00 0.00 -0.465 OA ATOM 42 C LIG 1 -3.416 1.677 0.183 0.00 0.00 +0.253 C ENDBRANCH 36 41 BRANCH 37 43 ATOM 43 O LIG 1 -3.191 -0.889 -1.500 0.00 0.00 -0.468 OA ATOM 44 C LIG 1 -3.180 -2.284 -1.464 0.00 0.00 +0.253 C ENDBRANCH 37 43 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 21 30 TORSDOF 10 ENDMDL MODEL 900 REMARK Name = DCSD001005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.046 -2.229 -0.094 0.00 0.00 +0.000 C ATOM 2 C LIG 1 5.274 -1.673 -0.217 0.00 0.00 +0.000 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.904 -0.258 0.856 0.00 0.00 +0.003 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.860 -2.430 1.033 0.00 0.00 +0.003 A ATOM 6 C LIG 1 0.781 -1.857 1.707 0.00 0.00 +0.042 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 8 C LIG 1 1.825 0.315 1.530 0.00 0.00 +0.042 A BRANCH 7 9 ATOM 9 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.287 OA ATOM 10 H LIG 1 -0.942 -0.605 2.841 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 2 11 ATOM 11 C LIG 1 6.419 -2.288 -0.912 0.00 0.00 +0.006 A ATOM 12 C LIG 1 7.716 -1.856 -0.634 0.00 0.00 +0.042 A ATOM 13 C LIG 1 8.801 -2.439 -1.289 0.00 0.00 +0.199 A ATOM 14 C LIG 1 8.588 -3.454 -2.222 0.00 0.00 +0.084 A ATOM 15 C LIG 1 7.292 -3.885 -2.500 0.00 0.00 +0.199 A ATOM 16 C LIG 1 6.207 -3.302 -1.845 0.00 0.00 +0.042 A BRANCH 13 17 ATOM 17 O LIG 1 10.066 -2.018 -1.018 0.00 0.00 -0.286 OA ATOM 18 H LIG 1 10.050 -1.311 -0.353 0.00 0.00 +0.000 HD ENDBRANCH 13 17 BRANCH 15 19 ATOM 19 O LIG 1 7.085 -4.877 -3.410 0.00 0.00 -0.286 OA ATOM 20 H LIG 1 6.137 -5.065 -3.493 0.00 0.00 +0.000 HD ENDBRANCH 15 19 ENDBRANCH 2 11 TORSDOF 5 ENDMDL MODEL 901 REMARK Name = DCSD001006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.290 -1.687 -0.352 0.00 0.00 +0.003 A ATOM 2 C LIG 1 0.956 -0.463 0.226 0.00 0.00 +0.042 A ATOM 3 C LIG 1 1.848 0.168 1.093 0.00 0.00 +0.199 A ATOM 4 C LIG 1 3.081 -0.428 1.384 0.00 0.00 +0.081 A ATOM 5 C LIG 1 4.019 0.248 2.304 0.00 0.00 +0.202 C ATOM 6 O LIG 1 3.727 1.324 2.810 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 5.317 -0.392 2.602 0.00 0.00 +0.081 A ATOM 8 C LIG 1 6.215 0.238 3.472 0.00 0.00 +0.199 A ATOM 9 C LIG 1 7.442 -0.359 3.759 0.00 0.00 +0.049 A ATOM 10 C LIG 1 7.777 -1.583 3.182 0.00 0.00 +0.083 A ATOM 11 C LIG 1 6.885 -2.214 2.315 0.00 0.00 +0.010 A ATOM 12 C LIG 1 5.652 -1.618 2.024 0.00 0.00 +0.045 A ATOM 13 C LIG 1 4.713 -2.294 1.104 0.00 0.00 +0.196 C ATOM 14 O LIG 1 5.007 -3.368 0.595 0.00 0.00 -0.287 OA ATOM 15 C LIG 1 3.416 -1.654 0.806 0.00 0.00 +0.045 A ATOM 16 C LIG 1 2.518 -2.284 -0.064 0.00 0.00 +0.004 A ENDROOT BRANCH 10 17 ATOM 17 C LIG 1 9.072 -2.211 3.488 0.00 0.00 +0.388 C ATOM 18 O LIG 1 9.357 -3.342 2.942 0.00 0.00 -0.241 OA ATOM 19 O LIG 1 9.879 -1.608 4.291 0.00 0.00 -0.241 OA ENDBRANCH 10 17 BRANCH 3 20 ATOM 20 O LIG 1 1.457 1.362 1.622 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 2.147 1.711 2.207 0.00 0.00 +0.000 HD ENDBRANCH 3 20 BRANCH 8 22 ATOM 22 O LIG 1 5.953 1.435 4.071 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 5.079 1.758 3.804 0.00 0.00 +0.000 HD ENDBRANCH 8 22 TORSDOF 3 ENDMDL MODEL 902 REMARK Name = DCSD001007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.022 5.355 -0.163 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.870 4.250 -0.202 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -1.332 2.958 -0.168 0.00 0.00 +0.074 A ATOM 4 C LIG 1 -2.263 1.820 -0.220 0.00 0.00 +0.263 A ATOM 5 O LIG 1 -3.474 1.856 -0.321 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -1.576 0.429 -0.147 0.00 0.00 -0.279 N ATOM 7 C LIG 1 -2.322 -0.807 -0.432 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -1.695 -2.010 0.273 0.00 0.00 +0.053 C ATOM 9 C LIG 1 -0.215 -2.013 0.169 0.00 0.00 +0.002 C ATOM 10 C LIG 1 0.578 -0.944 -0.003 0.00 0.00 +0.112 C ATOM 11 N LIG 1 1.940 -1.196 -0.046 0.00 0.00 -0.243 NA ATOM 12 C LIG 1 2.019 -2.492 0.098 0.00 0.00 +0.081 C ATOM 13 C LIG 1 3.218 -3.339 0.131 0.00 0.00 +0.019 C ATOM 14 C LIG 1 3.057 -4.659 0.294 0.00 0.00 +0.002 C ATOM 15 C LIG 1 1.729 -5.355 0.450 0.00 0.00 +0.000 C ATOM 16 C LIG 1 0.542 -4.433 0.409 0.00 0.00 +0.001 C ATOM 17 C LIG 1 0.684 -3.119 0.245 0.00 0.00 +0.015 C ATOM 18 C LIG 1 -0.003 0.405 -0.069 0.00 0.00 +0.164 A ATOM 19 N LIG 1 0.698 1.490 -0.054 0.00 0.00 -0.227 NA ATOM 20 C LIG 1 0.060 2.751 -0.096 0.00 0.00 +0.087 A ATOM 21 C LIG 1 0.889 3.881 -0.058 0.00 0.00 +0.019 A ATOM 22 C LIG 1 0.356 5.171 -0.090 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 903 REMARK Name = DCSD001008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.322 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.185 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.214 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.221 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 1.486 -1.781 -1.437 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.826 -1.944 2.445 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.451 OA BRANCH 13 17 ATOM 14 C LIG 1 -2.211 2.233 5.419 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -0.931 1.708 5.592 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -0.212 1.244 4.490 0.00 0.00 +0.045 A ATOM 17 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.140 A ATOM 18 C LIG 1 -2.055 1.830 3.042 0.00 0.00 +0.037 A ATOM 19 C LIG 1 -2.773 2.294 4.144 0.00 0.00 +0.003 A BRANCH 16 20 ATOM 20 C LIG 1 1.157 0.685 4.694 0.00 0.00 +0.212 C BRANCH 20 21 ATOM 21 O LIG 1 1.108 -0.732 4.587 0.00 0.00 -0.215 OA ATOM 22 H LIG 1 2.013 -1.054 4.725 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 13 17 ENDBRANCH 1 13 BRANCH 3 23 ATOM 23 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.214 C BRANCH 23 24 ATOM 24 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 25 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 9 ENDMDL MODEL 904 REMARK Name = DCSD001010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.261 0.165 2.951 0.00 0.00 -0.000 C ATOM 2 C LIG 1 1.129 1.038 2.320 0.00 0.00 -0.003 C ATOM 3 C LIG 1 0.968 0.631 0.754 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.559 0.919 0.078 0.00 0.00 -0.003 C ATOM 5 C LIG 1 -0.961 0.012 -1.167 0.00 0.00 +0.061 C ATOM 6 C LIG 1 -0.646 -1.567 -1.109 0.00 0.00 +0.133 C ATOM 7 O LIG 1 -0.210 -1.946 -2.458 0.00 0.00 -0.456 OA ATOM 8 C LIG 1 0.157 -0.835 -3.168 0.00 0.00 +0.317 C ATOM 9 O LIG 1 0.669 -0.785 -4.272 0.00 0.00 -0.250 OA ATOM 10 C LIG 1 0.474 -1.731 -0.187 0.00 0.00 +0.040 C ATOM 11 C LIG 1 -1.893 -2.391 -0.718 0.00 0.00 +0.043 C ATOM 12 C LIG 1 -0.214 0.289 -2.388 0.00 0.00 +0.109 C ATOM 13 C LIG 1 -1.515 0.653 1.190 0.00 0.00 -0.001 C ATOM 14 C LIG 1 -1.459 0.535 2.546 0.00 0.00 -0.000 C ATOM 15 C LIG 1 -0.641 2.434 -0.331 0.00 0.00 -0.001 C ATOM 16 C LIG 1 1.147 -0.818 0.551 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -0.174 0.728 2.954 0.00 0.00 -0.000 C ATOM 18 C LIG 1 1.510 2.540 2.484 0.00 0.00 -0.000 C ENDROOT TORSDOF 0 ENDMDL MODEL 905 REMARK Name = DCSD001012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.045 0.439 1.246 0.00 0.00 +0.136 C ATOM 2 O LIG 1 1.830 0.924 0.190 0.00 0.00 -0.352 OA ATOM 3 C LIG 1 1.309 0.170 -0.761 0.00 0.00 +0.141 C ATOM 4 C LIG 1 0.268 -0.828 -0.666 0.00 0.00 +0.076 C ATOM 5 C LIG 1 -1.058 -0.380 -1.254 0.00 0.00 +0.136 C ATOM 6 O LIG 1 -2.034 0.007 -0.324 0.00 0.00 -0.352 OA ATOM 7 C LIG 1 -1.306 -0.182 0.763 0.00 0.00 +0.141 C ATOM 8 C LIG 1 0.055 -0.652 0.879 0.00 0.00 +0.076 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 2.246 1.959 2.905 0.00 0.00 +0.001 A ATOM 10 C LIG 1 1.301 0.919 2.561 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.738 0.509 3.676 0.00 0.00 +0.038 A ATOM 12 C LIG 1 0.950 0.945 5.024 0.00 0.00 +0.176 A ATOM 13 O LIG 1 0.367 0.529 6.225 0.00 0.00 -0.435 OA ATOM 14 C LIG 1 1.118 1.417 6.885 0.00 0.00 +0.429 C ATOM 15 O LIG 1 2.037 2.318 6.522 0.00 0.00 -0.435 OA ATOM 16 C LIG 1 1.873 1.934 5.187 0.00 0.00 +0.176 A ATOM 17 C LIG 1 2.506 2.405 3.996 0.00 0.00 +0.040 A ENDBRANCH 1 10 BRANCH 5 18 ATOM 18 C LIG 1 -1.410 -0.418 -2.633 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -0.663 -0.844 -3.628 0.00 0.00 +0.038 A ATOM 20 C LIG 1 -0.955 -0.912 -5.029 0.00 0.00 +0.176 A ATOM 21 O LIG 1 -0.183 -1.358 -6.106 0.00 0.00 -0.435 OA ATOM 22 C LIG 1 -1.191 -1.067 -6.935 0.00 0.00 +0.429 C ATOM 23 O LIG 1 -2.418 -0.561 -6.775 0.00 0.00 -0.435 OA ATOM 24 C LIG 1 -2.190 -0.471 -5.397 0.00 0.00 +0.176 A ATOM 25 C LIG 1 -3.030 -0.000 -4.341 0.00 0.00 +0.040 A ATOM 26 C LIG 1 -2.675 0.010 -3.188 0.00 0.00 +0.001 A ENDBRANCH 5 18 TORSDOF 2 ENDMDL MODEL 906 REMARK Name = DCSD001013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.029 1.291 0.597 0.00 0.00 +0.011 C ATOM 2 C LIG 1 1.126 0.849 -0.257 0.00 0.00 +0.207 C ATOM 3 C LIG 1 1.208 -0.676 -0.450 0.00 0.00 +0.217 C ATOM 4 C LIG 1 -0.173 -1.330 -0.595 0.00 0.00 +0.190 C ATOM 5 C LIG 1 -1.115 -0.971 0.563 0.00 0.00 +0.068 C ATOM 6 C LIG 1 -1.016 0.468 0.974 0.00 0.00 +0.058 C ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 -2.101 1.055 1.854 0.00 0.00 +0.384 C ATOM 8 O LIG 1 -2.230 0.504 2.982 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 -2.737 2.020 1.346 0.00 0.00 -0.241 OA ENDBRANCH 6 7 BRANCH 2 10 ATOM 10 O LIG 1 0.987 1.492 -1.522 0.00 0.00 -0.215 OA ATOM 11 H LIG 1 1.008 2.446 -1.350 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 3 12 ATOM 12 O LIG 1 1.872 -1.234 0.684 0.00 0.00 -0.217 OA ATOM 13 H LIG 1 2.753 -0.831 0.711 0.00 0.00 +0.000 HD ENDBRANCH 3 12 BRANCH 4 14 ATOM 14 O LIG 1 -0.781 -0.916 -1.818 0.00 0.00 -0.220 OA ATOM 15 H LIG 1 -1.621 -1.395 -1.883 0.00 0.00 +0.000 HD ENDBRANCH 4 14 TORSDOF 4 ENDMDL MODEL 907 REMARK Name = DCSD001014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.482 -2.034 -0.721 0.00 0.00 +0.090 C ATOM 2 N LIG 1 2.085 -2.305 -0.412 0.00 0.00 -0.272 NA ATOM 3 C LIG 1 1.643 -1.428 0.767 0.00 0.00 +0.062 C ATOM 4 C LIG 1 1.350 0.091 0.524 0.00 0.00 +0.058 C ATOM 5 C LIG 1 0.007 0.192 -0.487 0.00 0.00 +0.032 C ATOM 6 C LIG 1 -1.233 -0.280 0.308 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -2.495 0.281 0.279 0.00 0.00 +0.225 A ATOM 8 O LIG 1 -2.963 1.250 -0.380 0.00 0.00 -0.284 OA ATOM 9 C LIG 1 -3.540 -0.334 1.169 0.00 0.00 +0.177 A ATOM 10 C LIG 1 -3.171 -1.339 1.907 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -1.933 -1.899 1.942 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -0.947 -1.489 1.212 0.00 0.00 -0.021 A ATOM 13 C LIG 1 0.073 1.579 -0.993 0.00 0.00 +0.077 C ATOM 14 C LIG 1 1.126 2.554 -1.248 0.00 0.00 +0.207 C ATOM 15 O LIG 1 0.919 3.617 -1.806 0.00 0.00 -0.288 OA ATOM 16 C LIG 1 2.459 2.070 -0.750 0.00 0.00 +0.169 C ATOM 17 C LIG 1 0.324 -0.788 -1.563 0.00 0.00 +0.022 C ATOM 18 C LIG 1 2.390 0.975 -0.049 0.00 0.00 +0.011 C ATOM 19 C LIG 1 0.404 -1.898 1.348 0.00 0.00 +0.042 C ATOM 20 C LIG 1 1.251 -1.792 -1.501 0.00 0.00 +0.072 C ENDROOT BRANCH 9 21 ATOM 21 O LIG 1 -4.824 0.151 1.227 0.00 0.00 -0.468 OA ATOM 22 C LIG 1 -5.738 -0.841 0.876 0.00 0.00 +0.253 C ENDBRANCH 9 21 BRANCH 16 23 ATOM 23 O LIG 1 3.595 2.825 -0.774 0.00 0.00 -0.469 OA ATOM 24 C LIG 1 4.093 2.932 -2.074 0.00 0.00 +0.253 C ENDBRANCH 16 23 TORSDOF 2 ENDMDL MODEL 908 REMARK Name = DCSD001015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.798 0.605 2.762 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.201 0.101 1.625 0.00 0.00 +0.000 A ATOM 3 O LIG 1 -1.852 -0.566 0.613 0.00 0.00 +0.000 OA ATOM 4 C LIG 1 -0.909 -0.773 -0.398 0.00 0.00 +0.000 C ATOM 5 C LIG 1 0.494 -0.468 0.091 0.00 0.00 +0.000 C ATOM 6 C LIG 1 1.303 -1.741 0.361 0.00 0.00 +0.000 C ATOM 7 C LIG 1 1.139 0.373 -0.997 0.00 0.00 +0.000 C ATOM 8 O LIG 1 1.721 1.431 -0.764 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 1.080 -0.216 -2.407 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -0.232 -0.930 -2.720 0.00 0.00 +0.000 C ATOM 11 O LIG 1 -0.469 -1.394 -3.835 0.00 0.00 +0.000 OA ATOM 12 C LIG 1 -1.267 -1.024 -1.661 0.00 0.00 +0.000 C ATOM 13 C LIG 1 0.168 0.237 1.373 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.985 0.885 2.282 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.399 1.408 3.439 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.293 2.115 4.420 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -0.980 1.268 3.677 0.00 0.00 +0.000 A ATOM 18 O LIG 1 -1.492 1.757 4.751 0.00 0.00 -1.000 OA ENDROOT BRANCH 1 19 ATOM 19 C LIG 1 -3.237 0.424 2.945 0.00 0.00 +0.000 C ATOM 20 O LIG 1 -3.753 -0.167 3.891 0.00 0.00 +0.000 OA ATOM 21 C LIG 1 -4.140 1.009 1.903 0.00 0.00 +0.000 C ENDBRANCH 1 19 BRANCH 9 22 ATOM 22 C LIG 1 1.407 0.803 -3.457 0.00 0.00 +0.000 C ATOM 23 O LIG 1 0.527 1.443 -4.031 0.00 0.00 +0.000 OA ATOM 24 C LIG 1 2.864 1.003 -3.775 0.00 0.00 +0.000 C ENDBRANCH 9 22 BRANCH 14 25 ATOM 25 O LIG 1 2.322 0.991 2.067 0.00 0.00 +0.000 OA ATOM 26 H LIG 1 2.565 0.563 1.230 0.00 0.00 +0.000 HD ENDBRANCH 14 25 TORSDOF 3 ENDMDL MODEL 909 REMARK Name = DCSD001016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.400 2.483 -2.325 0.00 0.00 -0.020 C ATOM 2 C LIG 1 1.670 1.377 -1.575 0.00 0.00 +0.040 C ATOM 3 C LIG 1 1.088 0.931 -0.293 0.00 0.00 +0.095 C ATOM 4 N LIG 1 -0.189 1.782 -0.056 0.00 0.00 -0.283 N ATOM 5 C LIG 1 -0.463 2.952 -0.809 0.00 0.00 +0.248 C ATOM 6 O LIG 1 -1.399 3.726 -0.666 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.985 1.153 0.835 0.00 0.00 +0.090 C ATOM 8 C LIG 1 -1.253 -0.105 1.516 0.00 0.00 +0.042 C ATOM 9 C LIG 1 0.106 -0.964 1.258 0.00 0.00 +0.069 C ATOM 10 N LIG 1 -0.031 -2.491 1.524 0.00 0.00 -0.279 NA ATOM 11 C LIG 1 1.085 -3.113 0.816 0.00 0.00 +0.072 C ATOM 12 C LIG 1 2.061 -2.783 -0.078 0.00 0.00 +0.017 C ATOM 13 C LIG 1 1.836 -1.503 -0.486 0.00 0.00 -0.000 C ATOM 14 C LIG 1 -1.306 -2.861 0.911 0.00 0.00 +0.072 C ATOM 15 C LIG 1 -2.477 -2.228 0.613 0.00 0.00 +0.017 C ATOM 16 C LIG 1 -2.350 -0.910 0.944 0.00 0.00 +0.000 C ATOM 17 C LIG 1 0.722 -0.569 -0.234 0.00 0.00 +0.036 C ATOM 18 C LIG 1 0.483 3.123 -1.898 0.00 0.00 +0.053 C ENDROOT TORSDOF 0 ENDMDL MODEL 910 REMARK Name = DCSD001017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.964 -3.043 -1.930 0.00 0.00 +0.011 C ATOM 2 C LIG 1 -1.225 -2.204 -0.889 0.00 0.00 +0.015 C ATOM 3 C LIG 1 -0.378 -1.404 0.017 0.00 0.00 +0.090 C ATOM 4 N LIG 1 1.037 -1.328 -0.612 0.00 0.00 -0.287 N ATOM 5 C LIG 1 1.462 -2.189 -1.653 0.00 0.00 +0.225 C ATOM 6 O LIG 1 2.577 -2.253 -2.151 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 1.701 -0.278 -0.081 0.00 0.00 +0.090 C ATOM 8 C LIG 1 1.579 0.948 0.694 0.00 0.00 +0.042 C ATOM 9 C LIG 1 0.097 0.822 1.353 0.00 0.00 +0.069 C ATOM 10 N LIG 1 -0.478 2.155 1.914 0.00 0.00 -0.279 NA ATOM 11 C LIG 1 -1.920 1.945 2.017 0.00 0.00 +0.072 C ATOM 12 C LIG 1 -2.866 1.036 1.644 0.00 0.00 +0.017 C ATOM 13 C LIG 1 -2.260 0.105 0.856 0.00 0.00 -0.000 C ATOM 14 C LIG 1 -0.170 3.153 0.891 0.00 0.00 +0.072 C ATOM 15 C LIG 1 0.770 3.305 -0.085 0.00 0.00 +0.017 C ATOM 16 C LIG 1 1.563 2.195 -0.097 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -0.900 0.025 0.290 0.00 0.00 +0.036 C ATOM 18 C LIG 1 0.374 -2.990 -2.179 0.00 0.00 +0.085 C ENDROOT TORSDOF 0 ENDMDL MODEL 911 REMARK Name = DCSD001018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 10.936 7.337 -1.685 0.00 0.00 -0.020 C ATOM 2 C LIG 1 11.778 6.088 -1.791 0.00 0.00 +0.110 C ATOM 3 C LIG 1 12.547 6.376 -3.077 0.00 0.00 +0.032 C ATOM 4 C LIG 1 11.421 6.877 -4.008 0.00 0.00 +0.006 C ATOM 5 C LIG 1 10.540 5.641 -4.404 0.00 0.00 +0.001 C ATOM 6 C LIG 1 9.529 5.837 -5.623 0.00 0.00 +0.001 C ATOM 7 C LIG 1 9.163 4.400 -6.107 0.00 0.00 +0.000 C ATOM 8 C LIG 1 10.214 6.639 -6.807 0.00 0.00 +0.010 C ATOM 9 C LIG 1 9.238 7.027 -7.980 0.00 0.00 +0.090 C ATOM 10 C LIG 1 9.866 8.005 -8.997 0.00 0.00 +0.011 C ATOM 11 C LIG 1 7.928 7.645 -7.463 0.00 0.00 +0.011 C ATOM 12 C LIG 1 7.261 6.827 -6.365 0.00 0.00 +0.001 C ATOM 13 C LIG 1 10.959 7.885 -6.274 0.00 0.00 +0.001 C ATOM 14 C LIG 1 8.215 6.544 -5.207 0.00 0.00 +0.000 C ATOM 15 C LIG 1 9.909 4.986 -3.144 0.00 0.00 +0.003 C ATOM 16 C LIG 1 12.020 7.524 -5.251 0.00 0.00 +0.000 C ATOM 17 C LIG 1 10.907 4.840 -1.985 0.00 0.00 +0.031 C ATOM 18 C LIG 1 10.735 7.908 -3.070 0.00 0.00 +0.024 C ATOM 19 C LIG 1 10.470 7.896 -0.562 0.00 0.00 -0.007 C ENDROOT BRANCH 9 20 ATOM 20 C LIG 1 8.934 5.816 -8.831 0.00 0.00 +0.318 C ATOM 21 O LIG 1 7.805 5.406 -9.061 0.00 0.00 -0.250 OA BRANCH 20 22 ATOM 22 O LIG 1 10.100 5.274 -9.285 0.00 0.00 -0.422 OA BRANCH 22 23 ATOM 23 C LIG 1 9.958 4.112 -10.109 0.00 0.00 +0.324 C ATOM 24 O LIG 1 9.610 4.502 -11.436 0.00 0.00 -0.316 OA ATOM 25 C LIG 1 10.568 5.389 -12.017 0.00 0.00 +0.185 C ATOM 26 C LIG 1 11.929 4.695 -12.137 0.00 0.00 +0.214 C ATOM 27 C LIG 1 12.391 4.172 -10.777 0.00 0.00 +0.221 C ATOM 28 C LIG 1 11.290 3.362 -10.093 0.00 0.00 +0.254 C BRANCH 28 29 ATOM 29 O LIG 1 11.684 3.119 -8.743 0.00 0.00 -0.213 OA ATOM 30 H LIG 1 12.515 2.623 -8.785 0.00 0.00 +0.000 HD ENDBRANCH 28 29 BRANCH 27 31 ATOM 31 O LIG 1 13.533 3.336 -10.977 0.00 0.00 -0.217 OA ATOM 32 H LIG 1 13.244 2.614 -11.555 0.00 0.00 +0.000 HD ENDBRANCH 27 31 BRANCH 26 33 ATOM 33 O LIG 1 12.912 5.609 -12.617 0.00 0.00 -0.218 OA ATOM 34 H LIG 1 12.970 6.321 -11.963 0.00 0.00 +0.000 HD ENDBRANCH 26 33 BRANCH 25 35 ATOM 35 C LIG 1 10.018 5.818 -13.374 0.00 0.00 +0.214 C BRANCH 35 36 ATOM 36 O LIG 1 8.761 6.437 -13.176 0.00 0.00 -0.218 OA ATOM 37 H LIG 1 8.431 6.701 -14.052 0.00 0.00 +0.000 HD ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 9 20 BRANCH 2 38 ATOM 38 O LIG 1 12.657 5.926 -0.695 0.00 0.00 -0.330 OA BRANCH 38 39 ATOM 39 C LIG 1 13.731 5.045 -1.002 0.00 0.00 +0.266 C ATOM 40 O LIG 1 14.822 5.785 -1.547 0.00 0.00 -0.326 OA ATOM 41 C LIG 1 15.281 6.813 -0.666 0.00 0.00 +0.183 C ATOM 42 C LIG 1 15.810 6.200 0.634 0.00 0.00 +0.214 C ATOM 43 C LIG 1 14.743 5.323 1.293 0.00 0.00 +0.217 C ATOM 44 C LIG 1 14.142 4.339 0.290 0.00 0.00 +0.207 C BRANCH 43 45 ATOM 45 O LIG 1 13.709 6.170 1.797 0.00 0.00 -0.217 OA ATOM 46 H LIG 1 14.129 6.760 2.441 0.00 0.00 +0.000 HD ENDBRANCH 43 45 BRANCH 42 47 ATOM 47 O LIG 1 16.952 5.388 0.374 0.00 0.00 -0.218 OA ATOM 48 H LIG 1 17.250 5.048 1.232 0.00 0.00 +0.000 HD ENDBRANCH 42 47 BRANCH 44 49 ATOM 49 O LIG 1 15.120 3.342 -0.002 0.00 0.00 -0.323 OA BRANCH 49 50 ATOM 50 C LIG 1 14.512 2.091 -0.287 0.00 0.00 +0.270 C ATOM 51 O LIG 1 14.355 1.345 0.918 0.00 0.00 -0.326 OA ATOM 52 C LIG 1 13.737 0.075 0.701 0.00 0.00 +0.183 C ATOM 53 C LIG 1 14.614 -0.793 -0.207 0.00 0.00 +0.214 C ATOM 54 C LIG 1 14.910 -0.072 -1.524 0.00 0.00 +0.220 C ATOM 55 C LIG 1 15.413 1.349 -1.274 0.00 0.00 +0.241 C BRANCH 55 56 ATOM 56 O LIG 1 15.430 2.044 -2.520 0.00 0.00 -0.215 OA ATOM 57 H LIG 1 14.518 2.043 -2.847 0.00 0.00 +0.000 HD ENDBRANCH 55 56 BRANCH 54 58 ATOM 58 O LIG 1 15.912 -0.808 -2.227 0.00 0.00 -0.217 OA ATOM 59 H LIG 1 16.691 -0.828 -1.652 0.00 0.00 +0.000 HD ENDBRANCH 54 58 BRANCH 53 60 ATOM 60 O LIG 1 13.955 -2.018 -0.512 0.00 0.00 -0.218 OA ATOM 61 H LIG 1 13.139 -1.784 -0.981 0.00 0.00 +0.000 HD ENDBRANCH 53 60 BRANCH 52 62 ATOM 62 C LIG 1 13.521 -0.560 2.071 0.00 0.00 +0.214 C BRANCH 62 63 ATOM 63 O LIG 1 12.714 0.306 2.847 0.00 0.00 -0.218 OA ATOM 64 H LIG 1 12.590 -0.118 3.713 0.00 0.00 +0.000 HD ENDBRANCH 62 63 ENDBRANCH 52 62 ENDBRANCH 49 50 ENDBRANCH 44 49 BRANCH 41 65 ATOM 65 C LIG 1 16.357 7.596 -1.413 0.00 0.00 +0.214 C BRANCH 65 66 ATOM 66 O LIG 1 15.723 8.481 -2.318 0.00 0.00 -0.218 OA ATOM 67 H LIG 1 16.426 8.968 -2.781 0.00 0.00 +0.000 HD ENDBRANCH 65 66 ENDBRANCH 41 65 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 21 ENDMDL MODEL 912 REMARK Name = DCSD001020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.161 -0.472 -0.524 0.00 0.00 +0.205 C ATOM 2 C LIG 1 0.075 0.095 -1.447 0.00 0.00 +0.143 C ATOM 3 CL LIG 1 0.770 0.518 -3.054 0.00 0.00 -0.110 Cl ATOM 4 C LIG 1 -0.565 1.321 -0.779 0.00 0.00 +0.168 C ATOM 5 O LIG 1 -1.100 0.964 0.501 0.00 0.00 -0.327 OA ATOM 6 C LIG 1 -0.101 0.522 1.419 0.00 0.00 +0.271 C ATOM 7 C LIG 1 0.633 -0.713 0.890 0.00 0.00 +0.239 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 1.702 -1.681 -1.049 0.00 0.00 -0.219 OA ATOM 9 H LIG 1 2.421 -1.944 -0.454 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 7 10 ATOM 10 O LIG 1 -0.274 -1.816 0.850 0.00 0.00 -0.215 OA ATOM 11 H LIG 1 -0.590 -1.943 1.757 0.00 0.00 +0.000 HD ENDBRANCH 7 10 BRANCH 6 12 ATOM 12 O LIG 1 0.867 1.554 1.612 0.00 0.00 -0.304 OA BRANCH 12 13 ATOM 13 C LIG 1 0.920 1.962 2.970 0.00 0.00 +0.236 C ATOM 14 O LIG 1 -0.406 2.152 3.487 0.00 0.00 -0.330 OA ATOM 15 C LIG 1 -0.831 3.498 3.198 0.00 0.00 +0.167 C ATOM 16 C LIG 1 0.398 4.269 2.711 0.00 0.00 +0.215 C ATOM 17 C LIG 1 1.564 3.348 3.030 0.00 0.00 +0.237 C BRANCH 15 18 ATOM 18 C LIG 1 -1.415 4.075 4.478 0.00 0.00 +0.127 C ATOM 19 CL LIG 1 -2.839 3.143 4.980 0.00 0.00 -0.111 Cl ENDBRANCH 15 18 BRANCH 16 20 ATOM 20 O LIG 1 0.319 4.432 1.296 0.00 0.00 -0.218 OA ATOM 21 H LIG 1 -0.431 5.022 1.128 0.00 0.00 +0.000 HD ENDBRANCH 16 20 BRANCH 13 22 ATOM 22 C LIG 1 1.624 0.891 3.793 0.00 0.00 +0.154 C ATOM 23 CL LIG 1 3.291 0.678 3.226 0.00 0.00 -0.108 Cl ENDBRANCH 13 22 BRANCH 17 24 ATOM 24 O LIG 1 2.018 3.658 4.342 0.00 0.00 -0.215 OA ATOM 25 H LIG 1 2.292 4.589 4.329 0.00 0.00 +0.000 HD ENDBRANCH 17 24 ENDBRANCH 12 13 ENDBRANCH 6 12 BRANCH 4 26 ATOM 26 C LIG 1 -1.680 1.960 -1.599 0.00 0.00 +0.213 C BRANCH 26 27 ATOM 27 O LIG 1 -2.194 3.065 -0.878 0.00 0.00 -0.218 OA ATOM 28 H LIG 1 -2.902 3.455 -1.420 0.00 0.00 +0.000 HD ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 10 ENDMDL MODEL 913 REMARK Name = DCSD001021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.784 -1.242 -0.100 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.009 A ATOM 3 C LIG 1 2.979 -1.446 1.990 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.901 -0.873 2.663 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.705 -0.668 0.574 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -0.288 0.077 2.611 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 -0.098 0.138 3.561 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.192 C BRANCH 9 10 ATOM 10 O LIG 1 5.216 -1.384 0.011 0.00 0.00 -0.217 OA ATOM 11 H LIG 1 4.961 -0.541 -0.388 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 12 ATOM 12 C LIG 1 4.434 -3.637 0.432 0.00 0.00 +0.126 C BRANCH 12 13 ATOM 13 N LIG 1 5.204 -4.376 -0.543 0.00 0.00 -0.213 NA ATOM 14 H LIG 1 6.055 -3.860 -0.777 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 5.579 -5.694 -0.036 0.00 0.00 +0.108 C ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 2 9 TORSDOF 5 ENDMDL MODEL 914 REMARK Name = DCSD001022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.093 2.067 2.326 0.00 0.00 +0.077 C ATOM 2 C LIG 1 -0.954 2.160 1.066 0.00 0.00 +0.019 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.203 1.489 1.957 0.00 0.00 -0.215 NA ATOM 4 H LIG 1 1.048 0.743 1.284 0.00 0.00 +0.000 HD BRANCH 3 5 ATOM 5 C LIG 1 1.877 0.956 3.129 0.00 0.00 +0.136 C BRANCH 5 6 ATOM 6 C LIG 1 3.213 0.361 2.721 0.00 0.00 +0.224 C BRANCH 6 7 ATOM 7 O LIG 1 3.885 -0.127 3.876 0.00 0.00 -0.471 OA BRANCH 7 11 ATOM 8 C LIG 1 8.043 -0.059 3.777 0.00 0.00 +0.003 A ATOM 9 C LIG 1 7.361 0.654 4.763 0.00 0.00 +0.040 A ATOM 10 C LIG 1 5.966 0.634 4.800 0.00 0.00 +0.172 A ATOM 11 C LIG 1 5.254 -0.100 3.851 0.00 0.00 +0.172 A ATOM 12 C LIG 1 5.936 -0.813 2.865 0.00 0.00 +0.040 A ATOM 13 C LIG 1 7.331 -0.793 2.829 0.00 0.00 +0.003 A BRANCH 10 14 ATOM 14 O LIG 1 5.312 1.335 5.767 0.00 0.00 -0.472 OA BRANCH 14 15 ATOM 15 C LIG 1 5.527 2.745 5.803 0.00 0.00 +0.206 C ATOM 16 C LIG 1 4.279 3.421 6.329 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 0.127 3.438 2.992 0.00 0.00 +0.044 C BRANCH 17 18 ATOM 18 C LIG 1 -1.152 4.101 3.446 0.00 0.00 -0.019 A ATOM 19 C LIG 1 -1.845 4.947 2.581 0.00 0.00 +0.019 A ATOM 20 C LIG 1 -3.027 5.558 3.002 0.00 0.00 +0.158 A ATOM 21 C LIG 1 -3.514 5.323 4.287 0.00 0.00 +0.157 A ATOM 22 C LIG 1 -2.820 4.477 5.153 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -1.639 3.866 4.732 0.00 0.00 -0.001 A BRANCH 20 24 ATOM 24 S LIG 1 -3.879 6.613 1.897 0.00 0.00 +0.096 S ATOM 25 O LIG 1 -2.927 7.123 0.922 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 -4.682 7.540 2.680 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 N LIG 1 -4.917 5.499 1.123 0.00 0.00 +0.039 NA ATOM 28 H LIG 1 -4.717 5.255 0.145 0.00 0.00 +0.000 HD ATOM 29 H LIG 1 -5.919 5.540 1.345 0.00 0.00 +0.000 HD ENDBRANCH 24 27 ENDBRANCH 20 24 BRANCH 21 30 ATOM 30 O LIG 1 -4.666 5.908 4.719 0.00 0.00 -0.470 OA ATOM 31 C LIG 1 -5.086 5.609 6.048 0.00 0.00 +0.253 C ENDBRANCH 21 30 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 12 ENDMDL MODEL 915 REMARK Name = DCSD001023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.190 -1.638 1.152 0.00 0.00 +0.003 A ATOM 2 C LIG 1 0.710 -0.786 0.521 0.00 0.00 +0.037 A ATOM 3 C LIG 1 2.138 -1.010 0.579 0.00 0.00 +0.148 A ATOM 4 O LIG 1 2.664 -2.060 1.258 0.00 0.00 -0.451 OA ATOM 5 C LIG 1 4.014 -1.973 1.087 0.00 0.00 +0.175 A ATOM 6 C LIG 1 4.345 -0.882 0.308 0.00 0.00 +0.022 A ATOM 7 C LIG 1 5.701 -0.466 -0.091 0.00 0.00 +0.035 C ATOM 8 C LIG 1 3.121 -0.262 -0.014 0.00 0.00 +0.076 A ATOM 9 C LIG 1 2.748 0.894 -0.778 0.00 0.00 +0.237 C ATOM 10 O LIG 1 3.545 1.599 -1.380 0.00 0.00 -0.283 OA ATOM 11 C LIG 1 1.271 1.262 -0.825 0.00 0.00 +0.234 C ATOM 12 O LIG 1 1.007 2.338 -1.339 0.00 0.00 -0.283 OA ATOM 13 C LIG 1 0.238 0.331 -0.214 0.00 0.00 +0.041 A ATOM 14 C LIG 1 -1.159 0.563 -0.339 0.00 0.00 -0.023 A ATOM 15 C LIG 1 -1.682 1.711 -1.177 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -3.167 1.643 -1.506 0.00 0.00 +0.005 C ATOM 17 C LIG 1 -3.956 1.322 -0.253 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -3.588 -0.068 0.315 0.00 0.00 +0.019 C ATOM 19 C LIG 1 -4.211 -0.140 1.730 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -4.228 -1.174 -0.554 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.066 -0.285 0.354 0.00 0.00 -0.027 A ATOM 22 C LIG 1 -1.555 -1.384 1.073 0.00 0.00 -0.004 A ENDROOT TORSDOF 0 ENDMDL MODEL 916 REMARK Name = DCSD001025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.726 -3.128 5.658 0.00 0.00 -0.001 A ATOM 2 C LIG 1 5.382 -3.329 4.314 0.00 0.00 -0.020 A ATOM 3 C LIG 1 4.298 -2.492 3.680 0.00 0.00 +0.047 C ATOM 4 C LIG 1 4.279 -2.572 2.133 0.00 0.00 +0.084 C ATOM 5 N LIG 1 4.357 -4.007 1.764 0.00 0.00 -0.266 NA ATOM 6 C LIG 1 4.096 -4.210 0.337 0.00 0.00 +0.077 C ATOM 7 C LIG 1 2.646 -3.839 0.033 0.00 0.00 +0.043 C ATOM 8 C LIG 1 2.303 -2.459 0.527 0.00 0.00 -0.021 A ATOM 9 C LIG 1 1.193 -1.792 -0.012 0.00 0.00 +0.032 A ATOM 10 C LIG 1 0.857 -0.513 0.426 0.00 0.00 +0.138 A ATOM 11 C LIG 1 1.628 0.108 1.403 0.00 0.00 +0.037 A ATOM 12 C LIG 1 2.726 -0.555 1.954 0.00 0.00 -0.000 A ATOM 13 C LIG 1 5.672 -4.561 2.129 0.00 0.00 +0.102 C ATOM 14 C LIG 1 3.065 -1.856 1.546 0.00 0.00 -0.011 A ATOM 15 C LIG 1 6.018 -4.343 3.581 0.00 0.00 +0.027 A ATOM 16 C LIG 1 7.015 -5.116 4.189 0.00 0.00 +0.169 A ATOM 17 C LIG 1 7.357 -4.902 5.524 0.00 0.00 +0.172 A ATOM 18 C LIG 1 6.711 -3.911 6.259 0.00 0.00 +0.040 A ENDROOT BRANCH 10 19 ATOM 19 O LIG 1 -0.218 0.130 -0.107 0.00 0.00 -0.471 OA ATOM 20 C LIG 1 -0.498 1.441 0.382 0.00 0.00 +0.253 C ENDBRANCH 10 19 BRANCH 16 21 ATOM 21 O LIG 1 7.668 -6.084 3.482 0.00 0.00 -0.469 OA ATOM 22 C LIG 1 8.852 -5.692 2.792 0.00 0.00 +0.253 C ENDBRANCH 16 21 BRANCH 17 23 ATOM 23 O LIG 1 8.323 -5.655 6.123 0.00 0.00 -0.468 OA ATOM 24 C LIG 1 8.611 -5.370 7.490 0.00 0.00 +0.253 C ENDBRANCH 17 23 TORSDOF 3 ENDMDL MODEL 917 REMARK Name = DCSD001027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.342 -2.328 -4.583 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.115 -1.687 -3.927 0.00 0.00 +0.000 C ATOM 3 C LIG 1 -0.311 -0.285 -4.077 0.00 0.00 +0.000 C ATOM 4 C LIG 1 -1.408 0.268 -3.091 0.00 0.00 +0.042 C ATOM 5 C LIG 1 -2.630 -0.796 -2.778 0.00 0.00 +0.094 C ATOM 6 C LIG 1 -3.247 -0.358 -1.537 0.00 0.00 +0.011 C ATOM 7 C LIG 1 -2.828 0.561 -0.632 0.00 0.00 +0.004 C ATOM 8 C LIG 1 -1.624 1.396 -0.566 0.00 0.00 +0.014 C ATOM 9 C LIG 1 -0.862 1.234 0.866 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.742 1.752 0.861 0.00 0.00 +0.017 C ATOM 11 C LIG 1 1.720 1.110 1.964 0.00 0.00 -0.006 C ATOM 12 C LIG 1 1.714 -0.569 2.034 0.00 0.00 +0.015 C ATOM 13 C LIG 1 2.153 -1.248 3.450 0.00 0.00 +0.025 C ATOM 14 C LIG 1 1.513 -0.530 4.668 0.00 0.00 +0.152 C ATOM 15 O LIG 1 1.555 -1.004 5.827 0.00 0.00 -0.223 OA ATOM 16 C LIG 1 1.186 0.831 4.479 0.00 0.00 +0.033 C ATOM 17 C LIG 1 1.673 -2.748 3.439 0.00 0.00 +0.002 C ATOM 18 C LIG 1 3.724 -1.235 3.555 0.00 0.00 +0.002 C ATOM 19 C LIG 1 0.322 -0.914 1.687 0.00 0.00 -0.004 C ATOM 20 C LIG 1 1.297 1.520 3.316 0.00 0.00 +0.002 C ATOM 21 C LIG 1 3.190 1.604 1.706 0.00 0.00 -0.001 C ATOM 22 C LIG 1 1.210 1.425 -0.502 0.00 0.00 +0.021 C ATOM 23 C LIG 1 0.540 1.032 -1.612 0.00 0.00 -0.035 C ATOM 24 C LIG 1 -0.725 -0.190 1.224 0.00 0.00 -0.000 C ATOM 25 C LIG 1 -1.641 1.995 2.001 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -1.958 2.901 -0.874 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -2.010 -2.115 -2.737 0.00 0.00 +0.011 C ATOM 28 C LIG 1 -0.738 0.875 -1.806 0.00 0.00 -0.053 C ATOM 29 C LIG 1 0.310 0.614 -5.187 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -0.807 -2.498 -3.232 0.00 0.00 +0.001 C ENDROOT BRANCH 5 31 ATOM 31 C LIG 1 -3.594 -0.683 -3.944 0.00 0.00 +0.364 C ATOM 32 O LIG 1 -3.688 -1.722 -4.655 0.00 0.00 -0.246 OA ATOM 33 O LIG 1 -4.177 0.431 -4.056 0.00 0.00 -0.246 OA ENDBRANCH 5 31 TORSDOF 1 ENDMDL MODEL 918 REMARK Name = DCSD001028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.798 0.605 2.762 0.00 0.00 +0.108 A ATOM 2 C LIG 1 -0.980 1.268 3.677 0.00 0.00 +0.200 A ATOM 3 C LIG 1 0.399 1.408 3.439 0.00 0.00 +0.056 A ATOM 4 C LIG 1 1.254 2.119 4.442 0.00 0.00 +0.038 C ATOM 5 C LIG 1 0.985 0.885 2.282 0.00 0.00 +0.195 A ATOM 6 C LIG 1 0.168 0.237 1.373 0.00 0.00 +0.064 A ATOM 7 C LIG 1 0.494 -0.468 0.091 0.00 0.00 +0.128 C ATOM 8 C LIG 1 1.303 -1.741 0.361 0.00 0.00 +0.020 C ATOM 9 C LIG 1 1.139 0.373 -0.997 0.00 0.00 +0.174 C ATOM 10 O LIG 1 1.721 1.431 -0.764 0.00 0.00 -0.294 OA ATOM 11 C LIG 1 1.080 -0.216 -2.407 0.00 0.00 +0.177 C ATOM 12 C LIG 1 -0.232 -0.930 -2.720 0.00 0.00 +0.190 C ATOM 13 O LIG 1 -0.469 -1.394 -3.835 0.00 0.00 -0.290 OA ATOM 14 C LIG 1 -1.267 -1.024 -1.661 0.00 0.00 +0.072 C ATOM 15 C LIG 1 -0.909 -0.773 -0.398 0.00 0.00 +0.135 C ATOM 16 O LIG 1 -1.852 -0.566 0.613 0.00 0.00 -0.457 OA ATOM 17 C LIG 1 -1.201 0.101 1.625 0.00 0.00 +0.150 A ENDROOT BRANCH 1 18 ATOM 18 C LIG 1 -3.228 0.448 2.987 0.00 0.00 +0.179 C ATOM 19 O LIG 1 -3.731 -0.133 3.950 0.00 0.00 -0.291 OA ATOM 20 C LIG 1 -4.158 1.046 1.972 0.00 0.00 +0.077 C ENDBRANCH 1 18 BRANCH 11 21 ATOM 21 C LIG 1 1.405 0.804 -3.457 0.00 0.00 +0.165 C ATOM 22 O LIG 1 0.524 1.443 -4.030 0.00 0.00 -0.295 OA ATOM 23 C LIG 1 2.862 1.006 -3.776 0.00 0.00 +0.073 C ENDBRANCH 11 21 BRANCH 2 24 ATOM 24 O LIG 1 -1.522 1.788 4.819 0.00 0.00 -0.287 OA ATOM 25 H LIG 1 -2.475 1.613 4.842 0.00 0.00 +0.000 HD ENDBRANCH 2 24 BRANCH 5 26 ATOM 26 O LIG 1 2.322 0.993 2.070 0.00 0.00 -0.287 OA ATOM 27 H LIG 1 2.568 0.565 1.233 0.00 0.00 +0.000 HD ENDBRANCH 5 26 TORSDOF 4 ENDMDL MODEL 919 REMARK Name = DCSD001029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.466 -0.501 -1.901 0.00 0.00 +0.126 C ATOM 2 C LIG 1 2.080 -1.747 -1.072 0.00 0.00 +0.025 C ATOM 3 C LIG 1 0.950 -2.801 -1.655 0.00 0.00 +0.026 C ATOM 4 C LIG 1 -0.030 -2.973 -0.564 0.00 0.00 +0.068 C ATOM 5 N LIG 1 -0.515 -2.572 0.766 0.00 0.00 -0.274 NA ATOM 6 C LIG 1 0.444 -1.440 1.232 0.00 0.00 +0.115 C ATOM 7 C LIG 1 -0.214 -0.080 1.448 0.00 0.00 +0.064 C ATOM 8 N LIG 1 0.455 1.038 1.916 0.00 0.00 -0.249 NA ATOM 9 C LIG 1 -0.479 1.923 1.923 0.00 0.00 +0.081 A ATOM 10 C LIG 1 -1.838 1.502 1.478 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -2.809 2.538 1.523 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -2.553 3.661 1.888 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.289 4.062 2.303 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -0.347 3.308 2.328 0.00 0.00 +0.019 A ATOM 15 C LIG 1 -1.660 0.231 1.185 0.00 0.00 -0.005 C ATOM 16 C LIG 1 -2.464 -0.809 0.727 0.00 0.00 +0.045 C ATOM 17 C LIG 1 -1.839 -2.003 0.580 0.00 0.00 +0.077 C ATOM 18 C LIG 1 0.381 -2.183 -2.846 0.00 0.00 -0.000 C ATOM 19 C LIG 1 0.684 -1.014 -3.462 0.00 0.00 +0.033 C ATOM 20 C LIG 1 1.531 -1.302 0.235 0.00 0.00 +0.013 C ATOM 21 C LIG 1 1.685 -0.108 -3.074 0.00 0.00 +0.162 C ATOM 22 O LIG 1 1.650 1.086 -3.442 0.00 0.00 -0.223 OA ENDROOT BRANCH 1 23 ATOM 23 C LIG 1 3.712 0.183 -1.516 0.00 0.00 +0.319 C ATOM 24 O LIG 1 3.856 0.743 -0.442 0.00 0.00 -0.250 OA BRANCH 23 26 ATOM 25 C LIG 1 5.849 0.662 -2.344 0.00 0.00 +0.256 C ATOM 26 O LIG 1 4.596 0.063 -2.539 0.00 0.00 -0.444 OA ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 2 ENDMDL MODEL 920 REMARK Name = DCSD001030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.069 -0.638 3.408 0.00 0.00 -0.000 C ATOM 2 C LIG 1 -1.602 -0.103 2.043 0.00 0.00 -0.001 C ATOM 3 C LIG 1 -0.399 -0.580 1.226 0.00 0.00 +0.045 C ATOM 4 C LIG 1 0.049 0.437 -0.025 0.00 0.00 +0.163 C ATOM 5 O LIG 1 0.664 1.609 0.591 0.00 0.00 -0.220 OA ATOM 6 O LIG 1 2.133 1.611 0.375 0.00 0.00 -0.197 OA ATOM 7 C LIG 1 2.666 0.296 0.638 0.00 0.00 +0.221 C ATOM 8 O LIG 1 2.302 -0.568 -0.455 0.00 0.00 -0.313 OA ATOM 9 C LIG 1 2.076 -0.291 1.843 0.00 0.00 +0.059 C ATOM 10 C LIG 1 4.201 0.389 0.708 0.00 0.00 +0.064 C ATOM 11 C LIG 1 1.029 -0.216 -1.033 0.00 0.00 +0.293 C ATOM 12 O LIG 1 0.419 -1.375 -1.603 0.00 0.00 -0.309 OA ATOM 13 C LIG 1 -0.829 -1.220 -2.186 0.00 0.00 +0.270 C ATOM 14 O LIG 1 -1.511 -2.105 -2.764 0.00 0.00 -0.190 OA ATOM 15 C LIG 1 -1.511 0.076 -2.057 0.00 0.00 +0.058 C ATOM 16 C LIG 1 -2.455 0.607 -3.197 0.00 0.00 +0.005 C ATOM 17 C LIG 1 -1.160 0.974 -0.890 0.00 0.00 +0.050 C ATOM 18 C LIG 1 -2.296 1.107 0.023 0.00 0.00 -0.001 C ATOM 19 C LIG 1 0.798 -0.690 2.063 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -2.505 0.681 1.293 0.00 0.00 -0.000 C ENDROOT TORSDOF 0 ENDMDL MODEL 921 REMARK Name = DCSD001031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.262 -1.623 -0.643 0.00 0.00 +0.146 C ENDROOT BRANCH 1 2 ATOM 2 S LIG 1 1.688 -2.519 -2.103 0.00 0.00 -0.106 S ATOM 3 O LIG 1 0.390 -2.949 -2.621 0.00 0.00 -0.371 OA ATOM 4 O LIG 1 2.538 -3.595 -1.598 0.00 0.00 -0.371 OA ATOM 5 O LIG 1 2.376 -1.519 -2.918 0.00 0.00 -0.291 OA ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 0.364 -0.436 -0.935 0.00 0.00 +0.132 C BRANCH 6 7 ATOM 7 N LIG 1 -0.011 0.268 0.261 0.00 0.00 -0.130 NA ATOM 8 H LIG 1 0.673 0.402 0.988 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.874 0.789 0.274 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 3 ENDMDL MODEL 922 REMARK Name = DCSD001033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.290 -1.687 -0.352 0.00 0.00 +0.003 A ATOM 2 C LIG 1 0.956 -0.463 0.226 0.00 0.00 +0.042 A ATOM 3 C LIG 1 1.848 0.168 1.093 0.00 0.00 +0.199 A ATOM 4 C LIG 1 3.081 -0.428 1.384 0.00 0.00 +0.081 A ATOM 5 C LIG 1 4.019 0.248 2.304 0.00 0.00 +0.202 C ATOM 6 O LIG 1 3.726 1.323 2.811 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 5.317 -0.392 2.602 0.00 0.00 +0.081 A ATOM 8 C LIG 1 6.215 0.238 3.472 0.00 0.00 +0.199 A ATOM 9 C LIG 1 7.442 -0.359 3.759 0.00 0.00 +0.040 A ATOM 10 C LIG 1 7.777 -1.583 3.182 0.00 0.00 +0.014 A ATOM 11 C LIG 1 6.885 -2.214 2.315 0.00 0.00 +0.002 A ATOM 12 C LIG 1 5.652 -1.618 2.024 0.00 0.00 +0.045 A ATOM 13 C LIG 1 4.713 -2.294 1.104 0.00 0.00 +0.196 C ATOM 14 O LIG 1 5.007 -3.369 0.597 0.00 0.00 -0.287 OA ATOM 15 C LIG 1 3.416 -1.654 0.806 0.00 0.00 +0.045 A ATOM 16 C LIG 1 2.518 -2.284 -0.064 0.00 0.00 +0.004 A ENDROOT BRANCH 3 17 ATOM 17 O LIG 1 1.457 1.362 1.622 0.00 0.00 -0.286 OA ATOM 18 H LIG 1 2.147 1.711 2.207 0.00 0.00 +0.000 HD ENDBRANCH 3 17 BRANCH 8 19 ATOM 19 O LIG 1 5.953 1.435 4.072 0.00 0.00 -0.286 OA ATOM 20 H LIG 1 5.079 1.758 3.804 0.00 0.00 +0.000 HD ENDBRANCH 8 19 BRANCH 10 21 ATOM 21 C LIG 1 9.090 -2.218 3.492 0.00 0.00 +0.209 C BRANCH 21 22 ATOM 22 O LIG 1 8.889 -3.304 4.388 0.00 0.00 -0.215 OA ATOM 23 H LIG 1 9.764 -3.688 4.562 0.00 0.00 +0.000 HD ENDBRANCH 21 22 ENDBRANCH 10 21 TORSDOF 4 ENDMDL MODEL 923 REMARK Name = DCSD001034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 -1.112 2.390 0.636 0.00 0.00 +0.000 N ATOM 2 H UNK A 0 -1.699 3.083 1.110 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 3 C UNK A 0 -2.850 2.454 -2.622 0.00 0.00 +0.000 A ATOM 4 C UNK A 0 -2.101 1.521 -3.340 0.00 0.00 +0.000 A ATOM 5 C UNK A 0 -1.023 0.878 -2.732 0.00 0.00 +0.000 A ATOM 6 C UNK A 0 -0.693 1.167 -1.408 0.00 0.00 +0.000 A ATOM 7 C UNK A 0 -1.442 2.100 -0.691 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -2.521 2.744 -1.298 0.00 0.00 +0.000 A BRANCH 4 9 ATOM 9 C UNK A 0 -2.445 1.219 -4.720 0.00 0.00 +0.000 C ATOM 10 O UNK A 0 -3.609 1.376 -5.130 0.00 0.00 +0.000 OA ATOM 11 N GLU A 1 -1.409 0.775 -5.550 0.00 0.00 +0.000 N ATOM 12 H GLU A 1 -0.465 0.725 -5.182 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 CA GLU A 1 -1.587 0.458 -6.949 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C GLU A 1 -0.668 -0.715 -7.341 0.00 0.00 +0.000 C ATOM 15 OXT GLU A 1 -1.283 -1.768 -7.679 0.00 0.00 -0.500 OA ATOM 16 O GLU A 1 0.574 -0.503 -7.276 0.00 0.00 -0.500 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB GLU A 1 -1.382 1.701 -7.826 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 CG GLU A 1 -1.717 1.471 -9.301 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 CD GLU A 1 -3.135 0.979 -9.607 0.00 0.00 +0.000 C ATOM 20 OE2 GLU A 1 -4.027 1.458 -8.850 0.00 0.00 -0.500 OA ATOM 21 OE1 GLU A 1 -3.253 0.176 -10.573 0.00 0.00 -0.500 OA ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 4 9 ENDBRANCH 1 7 BRANCH 1 22 ATOM 22 C UNK A 0 -0.035 1.792 1.346 0.00 0.00 +0.000 C BRANCH 22 23 ATOM 23 C UNK A 0 0.000 2.336 2.779 0.00 0.00 +0.000 C ATOM 24 N UNK A 0 0.557 3.708 2.804 0.00 0.00 +0.000 N ATOM 25 C UNK A 0 -0.351 4.768 2.799 0.00 0.00 +0.000 C ATOM 26 O UNK A 0 -1.576 4.695 2.775 0.00 0.00 +0.000 OA ATOM 27 C UNK A 0 1.956 3.852 2.817 0.00 0.00 +0.000 A ATOM 28 C UNK A 0 2.610 5.131 2.383 0.00 0.00 +0.000 A ATOM 29 O UNK A 0 2.012 6.057 1.844 0.00 0.00 +0.000 OA ATOM 30 N UNK A 0 3.976 5.154 2.560 0.00 0.00 +0.000 N ATOM 31 H UNK A 0 4.465 6.033 2.415 0.00 0.00 +0.000 HD ATOM 32 C UNK A 0 4.716 4.049 2.923 0.00 0.00 +0.000 A ATOM 33 N UNK A 0 4.149 2.912 3.192 0.00 0.00 +0.000 NA ATOM 34 C UNK A 0 2.769 2.813 3.160 0.00 0.00 +0.000 A ATOM 35 N UNK A 0 2.183 1.605 3.524 0.00 0.00 +0.000 N ATOM 36 H UNK A 0 2.821 0.868 3.804 0.00 0.00 +0.000 HD ATOM 37 C UNK A 0 0.769 1.420 3.730 0.00 0.00 +0.000 C BRANCH 32 38 ATOM 38 N UNK A 0 6.073 4.228 2.970 0.00 0.00 +0.000 N ATOM 39 H UNK A 0 6.438 5.127 2.752 0.00 0.00 +0.000 HD ATOM 40 H UNK A 0 6.643 3.453 3.220 0.00 0.00 +0.000 HD ENDBRANCH 32 38 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 10 ENDMDL MODEL 924 REMARK Name = DCSD001035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.512 -0.853 0.646 0.00 0.00 +0.140 C ATOM 2 C LIG 1 2.043 -1.258 -0.683 0.00 0.00 +0.096 C ATOM 3 C LIG 1 1.167 -0.846 -1.923 0.00 0.00 +0.124 C ATOM 4 C LIG 1 0.508 -2.185 -2.422 0.00 0.00 +0.313 C ATOM 5 O LIG 1 1.088 -3.249 -1.759 0.00 0.00 -0.449 OA ATOM 6 O LIG 1 -0.351 -2.295 -3.283 0.00 0.00 -0.251 OA ATOM 7 C LIG 1 0.111 0.213 -1.700 0.00 0.00 +0.051 C ATOM 8 C LIG 1 -0.284 0.491 -0.335 0.00 0.00 -0.017 A ATOM 9 C LIG 1 -1.408 1.334 0.006 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -1.958 1.735 1.127 0.00 0.00 +0.176 A ATOM 11 O LIG 1 -2.242 3.091 1.340 0.00 0.00 -0.435 OA ATOM 12 C LIG 1 -1.724 3.070 2.558 0.00 0.00 +0.429 C ATOM 13 O LIG 1 -1.080 2.187 3.305 0.00 0.00 -0.435 OA ATOM 14 C LIG 1 -1.234 1.172 2.350 0.00 0.00 +0.176 A ATOM 15 C LIG 1 -0.221 0.412 2.012 0.00 0.00 +0.038 A ATOM 16 C LIG 1 1.881 -2.675 -0.883 0.00 0.00 +0.207 C ATOM 17 C LIG 1 0.361 -0.009 0.759 0.00 0.00 +0.004 A ENDROOT BRANCH 7 18 ATOM 18 C LIG 1 -0.399 0.877 -2.878 0.00 0.00 -0.012 A ATOM 19 C LIG 1 -1.216 2.023 -2.893 0.00 0.00 +0.036 A ATOM 20 C LIG 1 -1.633 2.789 -3.868 0.00 0.00 +0.180 A ATOM 21 C LIG 1 -1.179 2.422 -5.258 0.00 0.00 +0.263 A ATOM 22 O LIG 1 -1.624 3.206 -6.139 0.00 0.00 -0.280 OA ATOM 23 C LIG 1 -0.373 1.313 -5.345 0.00 0.00 +0.180 A ATOM 24 C LIG 1 -0.069 0.653 -4.102 0.00 0.00 +0.036 A BRANCH 20 25 ATOM 25 O LIG 1 -2.428 3.870 -3.589 0.00 0.00 -0.468 OA ATOM 26 C LIG 1 -3.608 3.464 -2.968 0.00 0.00 +0.253 C ENDBRANCH 20 25 BRANCH 23 27 ATOM 27 O LIG 1 0.149 0.805 -6.508 0.00 0.00 -0.468 OA ATOM 28 C LIG 1 -0.284 -0.505 -6.707 0.00 0.00 +0.253 C ENDBRANCH 23 27 ENDBRANCH 7 18 BRANCH 1 29 ATOM 29 O LIG 1 2.230 -1.212 1.763 0.00 0.00 -0.327 OA BRANCH 29 38 ATOM 30 C LIG 1 7.333 4.597 3.266 0.00 0.00 +0.067 C ATOM 31 C LIG 1 6.207 3.653 2.834 0.00 0.00 +0.235 C ATOM 32 O LIG 1 6.029 2.483 3.606 0.00 0.00 -0.328 OA ATOM 33 C LIG 1 5.020 1.563 3.285 0.00 0.00 +0.180 C ATOM 34 C LIG 1 4.893 0.306 3.974 0.00 0.00 +0.217 C ATOM 35 O LIG 1 5.634 0.054 4.952 0.00 0.00 -0.217 OA ATOM 36 C LIG 1 3.912 -0.634 3.450 0.00 0.00 +0.240 C ATOM 37 O LIG 1 3.699 -1.734 4.016 0.00 0.00 -0.215 OA ATOM 38 C LIG 1 3.127 -0.300 2.267 0.00 0.00 +0.270 C ATOM 39 O LIG 1 3.315 0.927 1.624 0.00 0.00 -0.326 OA ATOM 40 C LIG 1 4.174 1.865 2.158 0.00 0.00 +0.177 C ATOM 41 C LIG 1 4.579 3.057 1.561 0.00 0.00 +0.177 C ATOM 42 O LIG 1 5.468 4.024 1.698 0.00 0.00 -0.328 OA ENDBRANCH 29 38 ENDBRANCH 1 29 TORSDOF 5 ENDMDL MODEL 925 REMARK Name = DCSD001036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.010 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.007 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.006 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 4.075 -2.244 -0.111 0.00 0.00 +0.098 C ATOM 8 C LIG 1 4.811 -1.185 -0.990 0.00 0.00 +0.020 C ATOM 9 C LIG 1 5.179 -2.875 0.798 0.00 0.00 +0.020 C BRANCH 7 10 ATOM 10 C LIG 1 3.629 -3.352 -1.023 0.00 0.00 +0.075 C ATOM 11 N LIG 1 3.257 -4.203 -1.719 0.00 0.00 -0.196 NA ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 1.754 -1.101 4.166 0.00 0.00 +0.098 C ATOM 13 C LIG 1 0.485 -1.853 4.674 0.00 0.00 +0.020 C ATOM 14 C LIG 1 2.965 -1.799 4.869 0.00 0.00 +0.020 C BRANCH 12 15 ATOM 15 C LIG 1 1.709 0.288 4.737 0.00 0.00 +0.075 C ATOM 16 N LIG 1 1.676 1.372 5.150 0.00 0.00 -0.196 NA ENDBRANCH 12 15 ENDBRANCH 3 12 BRANCH 5 17 ATOM 17 C LIG 1 -0.301 0.173 -0.210 0.00 0.00 +0.156 C BRANCH 17 18 ATOM 18 N LIG 1 -1.472 -0.706 -0.192 0.00 0.00 -0.226 N ATOM 19 N LIG 1 -2.414 -0.592 0.740 0.00 0.00 -0.145 NA ATOM 20 C LIG 1 -3.252 -1.605 0.324 0.00 0.00 +0.221 C ATOM 21 N LIG 1 -2.978 -2.332 -0.719 0.00 0.00 -0.201 NA ATOM 22 C LIG 1 -1.715 -1.760 -1.159 0.00 0.00 +0.198 C ENDBRANCH 17 18 ENDBRANCH 5 17 TORSDOF 6 ENDMDL MODEL 926 REMARK Name = DCSD001037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.014 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.143 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.996 -2.292 2.757 0.00 0.00 +0.050 C BRANCH 7 8 ATOM 8 C LIG 1 3.643 -3.676 3.314 0.00 0.00 +0.114 C BRANCH 8 9 ATOM 9 N LIG 1 4.730 -4.261 4.054 0.00 0.00 -0.131 NA ATOM 10 H LIG 1 5.303 -3.670 4.634 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 4.778 -5.263 4.146 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 4 12 ATOM 12 O LIG 1 1.743 -1.090 4.037 0.00 0.00 -0.405 OA BRANCH 12 13 ATOM 13 C LIG 1 1.691 0.158 4.718 0.00 0.00 +0.575 C ATOM 14 F LIG 1 0.415 0.533 4.950 0.00 0.00 -0.133 F ATOM 15 F LIG 1 2.311 0.026 5.913 0.00 0.00 -0.133 F ATOM 16 F LIG 1 2.333 1.119 4.021 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 4 12 TORSDOF 5 ENDMDL MODEL 927 REMARK Name = DCSD001038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.109 -4.101 -5.748 0.00 0.00 +0.006 A ATOM 2 C UNK A 0 -0.840 -3.752 -4.612 0.00 0.00 +0.055 A ATOM 3 C UNK A 0 -2.078 -3.125 -4.745 0.00 0.00 +0.006 A ATOM 4 C UNK A 0 -2.586 -2.846 -6.014 0.00 0.00 +0.015 A ATOM 5 C UNK A 0 -1.855 -3.194 -7.150 0.00 0.00 +0.048 A ATOM 6 C UNK A 0 -0.617 -3.822 -7.017 0.00 0.00 +0.015 A ENDROOT BRANCH 2 7 ATOM 7 C UNK A 0 -0.299 -4.050 -3.261 0.00 0.00 +0.265 C ATOM 8 O UNK A 0 0.494 -4.977 -3.123 0.00 0.00 -0.268 OA ATOM 9 N GLU A 1 -0.730 -3.216 -2.242 0.00 0.00 -0.192 N ATOM 10 H GLU A 1 -1.338 -2.430 -2.443 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 CA GLU A 1 -0.274 -3.362 -0.877 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 C GLU A 1 -1.410 -2.998 0.096 0.00 0.00 +0.384 C ATOM 13 OXT GLU A 1 -1.821 -3.965 0.802 0.00 0.00 -0.244 OA ATOM 14 O GLU A 1 -1.805 -1.800 0.079 0.00 0.00 -0.244 OA ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 CB GLU A 1 1.008 -2.552 -0.635 0.00 0.00 +0.045 C BRANCH 15 16 ATOM 16 CG GLU A 1 1.633 -2.793 0.740 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 CD GLU A 1 1.992 -4.244 1.078 0.00 0.00 +0.365 C ATOM 18 OE2 GLU A 1 2.409 -4.920 0.094 0.00 0.00 -0.246 OA ATOM 19 OE1 GLU A 1 1.846 -4.590 2.283 0.00 0.00 -0.246 OA ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 20 ATOM 20 N UNK A 0 -2.369 -2.912 -8.433 0.00 0.00 -0.301 N ATOM 21 C UNK A 0 -1.871 -3.621 -9.595 0.00 0.00 +0.113 C BRANCH 20 22 ATOM 22 C UNK A 0 -3.410 -1.919 -8.604 0.00 0.00 +0.139 C BRANCH 22 23 ATOM 23 C UNK A 0 -4.782 -2.511 -8.452 0.00 0.00 +0.098 A ATOM 24 N UNK A 0 -4.954 -3.795 -8.805 0.00 0.00 -0.240 NA ATOM 25 C UNK A 0 -6.189 -4.312 -8.662 0.00 0.00 +0.151 A ATOM 26 C UNK A 0 -6.470 -5.623 -8.996 0.00 0.00 +0.193 A ATOM 27 N UNK A 0 -7.680 -6.200 -8.878 0.00 0.00 -0.191 NA ATOM 28 C UNK A 0 -8.629 -5.389 -8.396 0.00 0.00 +0.259 A ATOM 29 N UNK A 0 -8.477 -4.101 -8.037 0.00 0.00 -0.190 NA ATOM 30 C UNK A 0 -7.259 -3.562 -8.170 0.00 0.00 +0.186 A ATOM 31 N UNK A 0 -7.056 -2.285 -7.827 0.00 0.00 -0.222 NA ATOM 32 C UNK A 0 -5.822 -1.766 -7.968 0.00 0.00 +0.117 A BRANCH 26 33 ATOM 33 N UNK A 0 -5.412 -6.421 -9.504 0.00 0.00 -0.105 N ATOM 34 H UNK A 0 -5.611 -7.353 -9.793 0.00 0.00 +0.000 HD ATOM 35 H UNK A 0 -4.521 -6.001 -9.646 0.00 0.00 +0.000 HD ENDBRANCH 26 33 BRANCH 28 36 ATOM 36 N UNK A 0 -9.921 -5.939 -8.253 0.00 0.00 -0.086 N ATOM 37 H UNK A 0 -10.064 -6.905 -8.464 0.00 0.00 +0.000 HD ATOM 38 H UNK A 0 -10.646 -5.379 -7.854 0.00 0.00 +0.000 HD ENDBRANCH 28 36 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 5 20 TORSDOF 11 ENDMDL MODEL 928 REMARK Name = DCSD001039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.075 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.175 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.193 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.259 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.193 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.175 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.016 1.740 4.059 0.00 0.00 -0.107 N ATOM 8 H LIG 1 0.803 1.754 5.032 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.823 2.194 3.689 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 -2.636 -1.172 3.329 0.00 0.00 -0.086 N ATOM 11 H LIG 1 -2.885 -1.066 4.290 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -3.208 -1.692 2.696 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 6 13 ATOM 13 N LIG 1 0.131 0.022 -0.313 0.00 0.00 -0.107 N ATOM 14 H LIG 1 -0.455 -0.503 -0.924 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.891 0.570 -0.654 0.00 0.00 +0.000 HD ENDBRANCH 6 13 TORSDOF 3 ENDMDL MODEL 929 REMARK Name = DCSD001040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.138 0.095 -7.486 0.00 0.00 +0.265 C ATOM 2 O LIG 1 2.608 -0.750 -8.202 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 3.720 -0.165 -6.253 0.00 0.00 -0.192 N ATOM 4 H LIG 1 4.195 0.579 -5.747 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 3.184 1.789 -9.317 0.00 0.00 +0.006 A ATOM 6 C LIG 1 3.200 1.505 -7.952 0.00 0.00 +0.055 A ATOM 7 C LIG 1 3.276 2.543 -7.024 0.00 0.00 +0.006 A ATOM 8 C LIG 1 3.335 3.866 -7.461 0.00 0.00 +0.016 A ATOM 9 C LIG 1 3.318 4.151 -8.826 0.00 0.00 +0.065 A ATOM 10 C LIG 1 3.243 3.113 -9.754 0.00 0.00 +0.016 A BRANCH 9 11 ATOM 11 N LIG 1 3.378 5.489 -9.268 0.00 0.00 -0.236 N ATOM 12 H LIG 1 2.921 5.702 -10.135 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 4.049 6.519 -8.538 0.00 0.00 +0.136 C ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 14 ATOM 14 C LIG 1 3.761 -1.485 -5.678 0.00 0.00 +0.194 C BRANCH 14 15 ATOM 15 C LIG 1 5.038 -1.725 -4.885 0.00 0.00 +0.337 C ATOM 16 O LIG 1 5.319 -2.815 -4.395 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 5.805 -0.603 -4.793 0.00 0.00 -0.447 OA BRANCH 17 18 ATOM 18 C LIG 1 7.027 -0.743 -4.060 0.00 0.00 +0.209 C ATOM 19 C LIG 1 7.753 0.586 -4.053 0.00 0.00 +0.051 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 14 15 BRANCH 14 20 ATOM 20 C LIG 1 2.510 -1.787 -4.844 0.00 0.00 +0.045 C BRANCH 20 21 ATOM 21 C LIG 1 2.351 -0.902 -3.602 0.00 0.00 +0.112 C BRANCH 21 22 ATOM 22 C LIG 1 1.073 -1.211 -2.853 0.00 0.00 +0.317 C ATOM 23 O LIG 1 0.241 -2.043 -3.188 0.00 0.00 -0.250 OA BRANCH 22 24 ATOM 24 O LIG 1 1.004 -0.409 -1.749 0.00 0.00 -0.449 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.159 -0.582 -0.933 0.00 0.00 +0.209 C ATOM 26 C LIG 1 -0.085 0.372 0.240 0.00 0.00 +0.051 C ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 3 14 TORSDOF 11 ENDMDL MODEL 930 REMARK Name = DCSD001041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.299 -4.050 -3.261 0.00 0.00 +0.000 C ATOM 2 O UNK A 0 -0.392 -5.190 -2.815 0.00 0.00 +0.000 OA ATOM 3 N GLU A 1 0.304 -2.988 -2.605 0.00 0.00 +0.000 N ATOM 4 H GLU A 1 0.400 -2.088 -3.063 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C UNK A 0 -0.942 -4.769 -5.562 0.00 0.00 +0.000 A ATOM 6 C UNK A 0 -0.840 -3.752 -4.612 0.00 0.00 +0.000 A ATOM 7 C UNK A 0 -1.245 -2.456 -4.932 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -1.753 -2.177 -6.201 0.00 0.00 +0.000 A ATOM 9 C UNK A 0 -1.855 -3.194 -7.150 0.00 0.00 +0.000 A ATOM 10 C UNK A 0 -1.450 -4.490 -6.830 0.00 0.00 +0.000 A BRANCH 9 11 ATOM 11 N UNK A 0 -2.369 -2.912 -8.433 0.00 0.00 +0.000 N ATOM 12 H UNK A 0 -2.849 -3.655 -8.903 0.00 0.00 +0.000 HD ATOM 13 C UNK A 0 -2.229 -1.635 -9.062 0.00 0.00 +0.000 C ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 14 ATOM 14 CA GLU A 1 0.900 -3.125 -1.295 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C GLU A 1 0.701 -1.827 -0.491 0.00 0.00 +0.000 C ATOM 16 OXT GLU A 1 -0.036 -1.953 0.530 0.00 0.00 -0.500 OA ATOM 17 O GLU A 1 1.278 -0.796 -0.934 0.00 0.00 -0.500 OA ENDBRANCH 14 15 BRANCH 14 18 ATOM 18 CB GLU A 1 2.372 -3.548 -1.400 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 CG GLU A 1 3.014 -3.870 -0.049 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 CD GLU A 1 2.330 -4.958 0.786 0.00 0.00 +0.000 C ATOM 21 OE2 GLU A 1 1.840 -5.904 0.106 0.00 0.00 -0.500 OA ATOM 22 OE1 GLU A 1 2.347 -4.796 2.037 0.00 0.00 -0.500 OA ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 3 14 TORSDOF 7 ENDMDL MODEL 931 REMARK Name = DCSD001042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.158 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.192 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.191 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.259 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.191 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.192 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 1.693 1.599 1.365 0.00 0.00 -0.122 N ATOM 8 H LIG 1 2.270 2.123 1.996 0.00 0.00 -0.113 HD ATOM 9 H LIG 1 1.948 1.498 0.401 0.00 0.00 -0.113 HD ENDBRANCH 1 7 BRANCH 2 10 ATOM 10 N LIG 1 1.000 1.734 4.079 0.00 0.00 -0.106 N ATOM 11 H LIG 1 0.772 1.736 5.049 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.810 2.196 3.726 0.00 0.00 +0.267 HD ENDBRANCH 2 10 BRANCH 4 13 ATOM 13 N LIG 1 -2.638 -1.169 3.328 0.00 0.00 -0.086 N ATOM 14 H LIG 1 -2.886 -1.063 4.290 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -3.211 -1.688 2.695 0.00 0.00 +0.000 HD ENDBRANCH 4 13 BRANCH 6 16 ATOM 16 N LIG 1 0.110 0.008 -0.318 0.00 0.00 -0.106 N ATOM 17 H LIG 1 -0.487 -0.522 -0.914 0.00 0.00 -0.020 HD ATOM 18 H LIG 1 0.867 0.550 -0.675 0.00 0.00 -0.020 HD ENDBRANCH 6 16 TORSDOF 4 ENDMDL MODEL 932 REMARK Name = DCSD001043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C1* C A 1 -0.023 0.384 1.300 0.00 0.00 +0.242 C ATOM 2 O4* C A 1 -0.299 -1.008 1.053 0.00 0.00 -0.331 OA ATOM 3 C4* C A 1 -0.123 -1.270 -0.348 0.00 0.00 +0.183 C ATOM 4 C3* C A 1 -0.239 0.079 -1.034 0.00 0.00 +0.216 C ATOM 5 C2* C A 1 0.434 0.985 -0.025 0.00 0.00 +0.234 C ENDROOT BRANCH 1 12 ATOM 6 C5 C A 1 2.984 0.309 3.670 0.00 0.00 +0.057 A ATOM 7 C4 C A 1 2.857 1.450 4.376 0.00 0.00 +0.176 A ATOM 8 N3 C A 1 1.790 2.289 4.111 0.00 0.00 -0.174 N ATOM 9 H3 C A 1 1.707 3.145 4.651 0.00 0.00 +0.000 HD ATOM 10 C2 C A 1 0.835 2.026 3.155 0.00 0.00 +0.353 A ATOM 11 O2 C A 1 -0.129 2.723 2.870 0.00 0.00 -0.244 OA ATOM 12 N1 C A 1 0.989 0.679 2.324 0.00 0.00 -0.254 N ATOM 13 C6 C A 1 2.003 -0.049 2.627 0.00 0.00 +0.085 A BRANCH 7 14 ATOM 14 N4 C A 1 3.762 1.789 5.346 0.00 0.00 -0.107 N ATOM 15 H41 C A 1 3.627 2.641 5.841 0.00 0.00 +0.000 HD ATOM 16 H42 C A 1 4.521 1.171 5.521 0.00 0.00 +0.000 HD ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 17 ATOM 17 O3* C A 1 0.441 0.104 -2.274 0.00 0.00 -0.217 OA ATOM 18 H3* C A 1 1.350 -0.202 -2.109 0.00 0.00 +0.000 HD ENDBRANCH 4 17 BRANCH 5 19 ATOM 19 O2* C A 1 -0.017 2.321 -0.183 0.00 0.00 -0.215 OA ATOM 20 H2* C A 1 -0.978 2.314 -0.041 0.00 0.00 +0.000 HD ENDBRANCH 5 19 BRANCH 3 21 ATOM 21 C5* C A 1 -1.163 -2.274 -0.812 0.00 0.00 +0.214 C BRANCH 21 22 ATOM 22 O5* C A 1 -0.960 -3.496 -0.120 0.00 0.00 -0.218 OA ATOM 23 H5* C A 1 -1.637 -4.117 -0.437 0.00 0.00 +0.000 HD ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 6 ENDMDL MODEL 933 REMARK Name = DCSD001044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.234 -1.262 2.088 0.00 0.00 +0.232 C ATOM 2 O LIG 1 1.841 -1.637 3.097 0.00 0.00 -0.274 OA ATOM 3 N LIG 1 0.347 -0.179 2.101 0.00 0.00 -0.275 N ENDROOT BRANCH 3 4 ATOM 4 C LIG 1 0.071 0.500 3.362 0.00 0.00 +0.094 C ATOM 5 C LIG 1 -1.090 -0.120 4.063 0.00 0.00 +0.023 C ENDBRANCH 3 4 BRANCH 1 6 ATOM 6 C LIG 1 1.432 -2.011 0.757 0.00 0.00 +0.132 C BRANCH 6 10 ATOM 7 C LIG 1 -1.338 -5.288 0.357 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.903 -4.893 1.622 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.006 -3.833 1.751 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.455 -3.167 0.615 0.00 0.00 -0.011 A ATOM 11 C LIG 1 0.019 -3.562 -0.649 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.877 -4.622 -0.779 0.00 0.00 -0.000 A ENDBRANCH 6 10 BRANCH 6 13 ATOM 13 C LIG 1 2.868 -2.547 0.616 0.00 0.00 +0.196 C BRANCH 13 14 ATOM 14 O LIG 1 3.804 -1.478 0.710 0.00 0.00 -0.220 OA ATOM 15 H LIG 1 4.686 -1.872 0.615 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 1 6 BRANCH 3 16 ATOM 16 C LIG 1 -0.407 0.325 0.956 0.00 0.00 +0.120 C BRANCH 16 17 ATOM 17 C LIG 1 0.371 1.345 0.176 0.00 0.00 +0.001 A ATOM 18 C LIG 1 0.172 1.477 -1.194 0.00 0.00 +0.018 A ATOM 19 C LIG 1 0.914 2.433 -1.868 0.00 0.00 +0.099 A ATOM 20 N LIG 1 1.819 3.244 -1.276 0.00 0.00 -0.242 NA ATOM 21 C LIG 1 1.986 3.087 0.056 0.00 0.00 +0.099 A ATOM 22 C LIG 1 1.293 2.162 0.821 0.00 0.00 +0.018 A ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 7 ENDMDL MODEL 934 REMARK Name = DCSD001045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.951 -0.414 -0.358 0.00 0.00 +0.037 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.804 -0.824 -1.816 0.00 0.00 +0.174 C BRANCH 2 3 ATOM 3 O LIG 1 -0.263 -1.756 -1.926 0.00 0.00 -0.224 OA BRANCH 3 5 ATOM 4 C LIG 1 -1.968 -3.396 -2.871 0.00 0.00 +0.210 C ATOM 5 S LIG 1 -0.630 -2.357 -3.399 0.00 0.00 +0.096 S ATOM 6 O LIG 1 -1.177 -1.302 -4.228 0.00 0.00 -0.146 OA ATOM 7 O LIG 1 0.451 -3.209 -3.855 0.00 0.00 -0.146 OA ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 2.073 0.602 -0.169 0.00 0.00 +0.037 C BRANCH 8 9 ATOM 9 C LIG 1 2.248 0.980 1.295 0.00 0.00 +0.174 C BRANCH 9 10 ATOM 10 O LIG 1 3.313 1.913 1.405 0.00 0.00 -0.224 OA BRANCH 10 11 ATOM 11 S LIG 1 3.708 2.483 2.883 0.00 0.00 +0.096 S ATOM 12 O LIG 1 2.634 3.319 3.380 0.00 0.00 -0.146 OA ATOM 13 O LIG 1 4.276 1.411 3.676 0.00 0.00 -0.146 OA ATOM 14 C LIG 1 5.031 3.539 2.352 0.00 0.00 +0.210 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 7 ENDMDL MODEL 935 REMARK Name = DCSD001046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.069 -2.379 0.271 0.00 0.00 +0.052 C ATOM 2 C LIG 1 0.021 -2.462 -0.837 0.00 0.00 +0.153 C ATOM 3 O LIG 1 0.107 -1.317 -1.681 0.00 0.00 -0.291 OA ATOM 4 P LIG 1 -0.090 0.138 -0.969 0.00 0.00 +0.365 P ATOM 5 O LIG 1 -1.542 0.372 -0.634 0.00 0.00 -0.253 OA ATOM 6 N LIG 1 0.937 0.079 0.338 0.00 0.00 -0.133 NA ATOM 7 H LIG 1 0.862 0.872 0.961 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.896 -1.136 1.149 0.00 0.00 +0.102 C ENDROOT BRANCH 4 9 ATOM 9 N LIG 1 0.570 1.227 -2.030 0.00 0.00 -0.195 NA BRANCH 9 10 ATOM 10 C LIG 1 1.005 2.505 -1.471 0.00 0.00 +0.099 C BRANCH 10 11 ATOM 11 C LIG 1 -0.125 3.260 -0.792 0.00 0.00 +0.113 C ATOM 12 CL LIG 1 0.440 4.813 -0.129 0.00 0.00 -0.112 Cl ENDBRANCH 10 11 ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 -0.162 1.454 -3.274 0.00 0.00 +0.099 C BRANCH 13 14 ATOM 14 C LIG 1 -0.156 0.238 -4.186 0.00 0.00 +0.113 C ATOM 15 CL LIG 1 -1.051 0.554 -5.693 0.00 0.00 -0.112 Cl ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 4 9 TORSDOF 5 ENDMDL MODEL 936 REMARK Name = DCSD001047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.954 1.211 -1.483 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -1.984 0.130 -1.368 0.00 0.00 +0.002 C ATOM 3 C LIG 1 -0.977 0.266 -0.493 0.00 0.00 +0.020 C ATOM 4 C LIG 1 -0.846 1.476 0.332 0.00 0.00 +0.060 C ATOM 5 N LIG 1 0.177 1.394 1.083 0.00 0.00 -0.329 N ATOM 6 C LIG 1 0.716 2.328 2.066 0.00 0.00 +0.130 C ATOM 7 C LIG 1 0.793 0.120 0.818 0.00 0.00 +0.040 C ATOM 8 C LIG 1 2.016 -0.389 1.510 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.144 -1.911 1.352 0.00 0.00 +0.016 C ATOM 10 C LIG 1 1.889 -2.414 -0.080 0.00 0.00 +0.085 C ATOM 11 C LIG 1 0.561 -1.888 -0.616 0.00 0.00 +0.176 C ATOM 12 O LIG 1 -0.086 -2.502 -1.461 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 -1.744 2.470 0.226 0.00 0.00 +0.017 C ATOM 14 C LIG 1 0.124 -0.576 -0.123 0.00 0.00 +0.048 C ATOM 15 C LIG 1 -2.841 2.321 -0.726 0.00 0.00 +0.002 C ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 3.012 -2.036 -1.040 0.00 0.00 +0.115 C BRANCH 16 17 ATOM 17 N LIG 1 3.033 -2.995 -2.140 0.00 0.00 -0.313 N ATOM 18 C LIG 1 3.765 -4.290 -2.118 0.00 0.00 +0.121 C ATOM 19 N LIG 1 3.456 -4.973 -3.411 0.00 0.00 -0.229 NA ATOM 20 C LIG 1 2.670 -4.153 -4.025 0.00 0.00 +0.119 C ATOM 21 C LIG 1 5.262 -4.057 -2.016 0.00 0.00 +0.072 C ATOM 22 C LIG 1 2.402 -2.931 -3.245 0.00 0.00 +0.098 C ENDBRANCH 16 17 ENDBRANCH 10 16 TORSDOF 2 ENDMDL MODEL 937 REMARK Name = DCSD001048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 1.192 -0.789 2.237 0.00 0.00 -0.249 N ATOM 2 C UNK A 0 1.513 0.067 3.286 0.00 0.00 +0.307 C ATOM 3 O UNK A 0 2.006 -0.228 4.370 0.00 0.00 -0.265 OA ENDROOT BRANCH 1 4 ATOM 4 C UNK A 0 0.643 -0.285 1.091 0.00 0.00 +0.028 C ATOM 5 C UNK A 0 0.958 -1.021 -0.181 0.00 0.00 +0.042 C ATOM 6 C UNK A 0 0.636 -0.213 -1.444 0.00 0.00 +0.015 C ATOM 7 C UNK A 0 -0.697 0.530 -1.347 0.00 0.00 +0.083 C ATOM 8 C UNK A 0 -0.772 1.412 -0.095 0.00 0.00 +0.036 C ATOM 9 C UNK A 0 -0.125 0.816 1.122 0.00 0.00 -0.015 C BRANCH 7 10 ATOM 10 C UNK A 0 -1.835 -0.450 -1.384 0.00 0.00 +0.242 C ATOM 11 O UNK A 0 -2.288 -0.890 -0.334 0.00 0.00 -0.273 OA ATOM 12 N GLU A 1 -2.266 -0.763 -2.659 0.00 0.00 -0.196 N ATOM 13 H GLU A 1 -1.801 -0.325 -3.448 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 CA GLU A 1 -3.347 -1.685 -2.923 0.00 0.00 +0.198 C BRANCH 14 15 ATOM 15 C GLU A 1 -3.065 -2.466 -4.220 0.00 0.00 +0.384 C ATOM 16 OXT GLU A 1 -2.893 -3.709 -4.054 0.00 0.00 -0.244 OA ATOM 17 O GLU A 1 -3.029 -1.792 -5.287 0.00 0.00 -0.244 OA ENDBRANCH 14 15 BRANCH 14 18 ATOM 18 CB GLU A 1 -4.700 -0.958 -2.941 0.00 0.00 +0.045 C BRANCH 18 19 ATOM 19 CG GLU A 1 -5.899 -1.900 -3.052 0.00 0.00 +0.116 C BRANCH 19 20 ATOM 20 CD GLU A 1 -6.022 -2.974 -1.966 0.00 0.00 +0.365 C ATOM 21 OE2 GLU A 1 -5.650 -2.598 -0.817 0.00 0.00 -0.246 OA ATOM 22 OE1 GLU A 1 -6.487 -4.089 -2.331 0.00 0.00 -0.246 OA ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 12 14 ENDBRANCH 7 10 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 C UNK A 0 1.438 -2.222 2.355 0.00 0.00 +0.145 C BRANCH 23 35 ATOM 24 C UNK A 0 0.235 -4.293 1.635 0.00 0.00 +0.117 A ATOM 25 N UNK A 0 -0.872 -5.045 1.454 0.00 0.00 -0.222 NA ATOM 26 C UNK A 0 -2.044 -4.491 1.828 0.00 0.00 +0.188 A ATOM 27 N UNK A 0 -3.197 -5.269 1.642 0.00 0.00 -0.190 NA ATOM 28 C UNK A 0 -4.346 -4.760 1.995 0.00 0.00 +0.261 A ATOM 29 N UNK A 0 -4.445 -3.483 2.541 0.00 0.00 -0.171 N ATOM 30 H UNK A 0 -5.369 -3.146 2.794 0.00 0.00 +0.000 HD ATOM 31 C UNK A 0 -3.366 -2.642 2.762 0.00 0.00 +0.302 A ATOM 32 O UNK A 0 -3.435 -1.518 3.242 0.00 0.00 -0.263 OA ATOM 33 C UNK A 0 -2.077 -3.218 2.365 0.00 0.00 +0.174 A ATOM 34 N UNK A 0 -0.980 -2.459 2.550 0.00 0.00 -0.238 NA ATOM 35 C UNK A 0 0.182 -3.025 2.172 0.00 0.00 +0.099 A BRANCH 28 36 ATOM 36 N UNK A 0 -5.527 -5.440 1.853 0.00 0.00 -0.086 N ATOM 37 H UNK A 0 -6.366 -4.992 2.142 0.00 0.00 +0.000 HD ATOM 38 H UNK A 0 -5.501 -6.355 1.466 0.00 0.00 +0.000 HD ENDBRANCH 28 36 ENDBRANCH 23 35 ENDBRANCH 1 23 TORSDOF 10 ENDMDL MODEL 938 REMARK Name = DCSD001049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.529 0.535 -0.923 0.00 0.00 -0.148 NA ATOM 2 H LIG 1 1.318 0.015 -1.310 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 0.166 -0.032 0.355 0.00 0.00 +0.409 N ATOM 4 C LIG 1 -0.962 0.770 0.966 0.00 0.00 +0.191 C ATOM 5 C LIG 1 -0.181 -1.496 0.189 0.00 0.00 +0.191 C ATOM 6 C LIG 1 1.420 0.115 1.207 0.00 0.00 +0.191 C ENDBRANCH 1 3 BRANCH 1 7 ATOM 7 C LIG 1 -0.538 0.575 -1.919 0.00 0.00 +0.147 C BRANCH 7 8 ATOM 8 C LIG 1 -0.092 1.253 -3.204 0.00 0.00 +0.066 C BRANCH 8 9 ATOM 9 C LIG 1 -1.126 1.334 -4.333 0.00 0.00 +0.052 C ATOM 10 O LIG 1 -2.280 0.892 -4.077 0.00 0.00 -0.549 OA ATOM 11 O LIG 1 -0.681 1.838 -5.405 0.00 0.00 -0.549 OA ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 TORSDOF 4 ENDMDL MODEL 939 REMARK Name = DCSD001050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.212 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.225 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.062 A ATOM 8 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.061 A ATOM 10 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.002 A ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -2.099 5.630 -1.541 0.00 0.00 +0.265 C ATOM 12 O LIG 1 -1.250 5.786 -2.432 0.00 0.00 -0.268 OA ATOM 13 N LIG 1 -2.533 6.671 -0.716 0.00 0.00 -0.200 N ATOM 14 H LIG 1 -3.276 6.501 -0.046 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 -2.037 8.025 -0.817 0.00 0.00 +0.133 C BRANCH 15 16 ATOM 16 C LIG 1 -0.819 8.257 0.062 0.00 0.00 +0.096 C BRANCH 16 17 ATOM 17 N LIG 1 -0.341 9.610 -0.026 0.00 0.00 -0.271 NA BRANCH 17 18 ATOM 18 C LIG 1 0.466 9.971 1.150 0.00 0.00 +0.072 C ATOM 19 C LIG 1 1.699 9.136 1.232 0.00 0.00 +0.019 C ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 0.451 9.820 -1.248 0.00 0.00 +0.072 C ATOM 21 C LIG 1 0.872 11.244 -1.378 0.00 0.00 +0.019 C ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 9 11 BRANCH 6 22 ATOM 22 O LIG 1 -6.037 2.885 -1.450 0.00 0.00 -0.460 OA BRANCH 22 23 ATOM 23 C LIG 1 -6.593 1.594 -1.235 0.00 0.00 +0.207 C BRANCH 23 24 ATOM 24 C LIG 1 -8.095 1.661 -1.472 0.00 0.00 +0.047 C BRANCH 24 25 ATOM 25 C LIG 1 -8.763 0.307 -1.242 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -10.268 0.388 -1.438 0.00 0.00 +0.000 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 6 22 TORSDOF 10 ENDMDL MODEL 940 REMARK Name = DCSD001051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.542 -4.922 2.498 0.00 0.00 +0.040 A ATOM 2 C LIG 1 2.650 -5.088 3.879 0.00 0.00 +0.139 A ATOM 3 C LIG 1 2.082 -4.149 4.740 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.406 -3.045 4.221 0.00 0.00 +0.040 A ATOM 5 C LIG 1 1.298 -2.880 2.841 0.00 0.00 +0.139 A ATOM 6 C LIG 1 1.866 -3.818 1.979 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.309 -6.166 4.386 0.00 0.00 -0.475 OA BRANCH 7 8 ATOM 8 C LIG 1 4.374 -6.702 3.603 0.00 0.00 +0.205 C BRANCH 8 9 ATOM 9 C LIG 1 5.398 -7.335 4.535 0.00 0.00 +0.047 C BRANCH 9 10 ATOM 10 C LIG 1 6.578 -7.918 3.763 0.00 0.00 +0.004 C ATOM 11 C LIG 1 7.619 -8.511 4.700 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 0.633 -1.795 2.331 0.00 0.00 -0.475 OA BRANCH 12 13 ATOM 13 C LIG 1 0.654 -0.606 3.109 0.00 0.00 +0.207 C BRANCH 13 14 ATOM 14 C LIG 1 0.548 0.594 2.175 0.00 0.00 +0.065 C BRANCH 14 15 ATOM 15 C LIG 1 1.681 0.653 1.159 0.00 0.00 +0.076 C BRANCH 15 16 ATOM 16 N LIG 1 2.997 0.728 1.792 0.00 0.00 -0.268 NA ATOM 17 C LIG 1 4.047 0.281 0.866 0.00 0.00 +0.105 C ATOM 18 C LIG 1 5.410 0.379 1.544 0.00 0.00 +0.160 C ATOM 19 O LIG 1 5.659 1.720 1.969 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 4.660 2.152 2.894 0.00 0.00 +0.160 C ATOM 21 C LIG 1 3.278 2.096 2.250 0.00 0.00 +0.105 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 9 ENDMDL MODEL 941 REMARK Name = DCSD001052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.646 1.946 2.177 0.00 0.00 -0.179 N ATOM 2 H LIG 1 2.161 2.246 1.352 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.664 0.980 1.996 0.00 0.00 +0.260 C ATOM 4 O LIG 1 -0.071 0.481 2.841 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 2.768 3.810 5.775 0.00 0.00 -0.001 A ATOM 6 C LIG 1 2.877 2.425 5.644 0.00 0.00 -0.003 A ATOM 7 C LIG 1 2.505 1.807 4.450 0.00 0.00 -0.007 A ATOM 8 C LIG 1 2.633 0.322 4.340 0.00 0.00 +0.032 C ATOM 9 C LIG 1 2.024 2.573 3.388 0.00 0.00 +0.065 A ATOM 10 C LIG 1 1.916 3.958 3.520 0.00 0.00 -0.007 A ATOM 11 C LIG 1 1.405 4.805 2.400 0.00 0.00 +0.032 C ATOM 12 C LIG 1 2.288 4.576 4.713 0.00 0.00 -0.003 A ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 C LIG 1 0.570 0.569 0.557 0.00 0.00 +0.137 C ATOM 14 N LIG 1 0.108 -0.830 0.500 0.00 0.00 -0.267 NA ATOM 15 C LIG 1 -0.136 -1.249 -0.892 0.00 0.00 +0.072 C ATOM 16 C LIG 1 -1.154 -0.350 -1.591 0.00 0.00 +0.017 C ATOM 17 C LIG 1 -0.709 1.105 -1.558 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -0.415 1.528 -0.125 0.00 0.00 +0.025 C BRANCH 14 19 ATOM 19 C LIG 1 1.073 -1.753 1.112 0.00 0.00 +0.072 C BRANCH 19 20 ATOM 20 C LIG 1 0.410 -3.021 1.640 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 1.408 -3.973 2.304 0.00 0.00 +0.001 C ATOM 22 C LIG 1 0.711 -5.199 2.873 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 942 REMARK Name = DCSD001053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.302 1.789 -1.491 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -2.028 2.067 -0.995 0.00 0.00 -0.002 A ATOM 3 C LIG 1 -1.155 1.054 -0.519 0.00 0.00 +0.012 A ATOM 4 C LIG 1 0.178 1.553 0.008 0.00 0.00 +0.127 C ATOM 5 CL LIG 1 -0.051 2.356 1.606 0.00 0.00 -0.105 Cl ATOM 6 C LIG 1 1.413 0.682 0.073 0.00 0.00 +0.016 A ATOM 7 C LIG 1 1.500 -0.576 0.682 0.00 0.00 +0.124 A ATOM 8 S LIG 1 0.050 -1.418 1.238 0.00 0.00 +0.076 S ATOM 9 O LIG 1 -0.585 -0.602 2.253 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 0.426 -2.785 1.552 0.00 0.00 -0.150 OA ATOM 11 N LIG 1 -0.869 -1.440 -0.200 0.00 0.00 -0.189 N ATOM 12 C LIG 1 -0.334 -2.213 -1.358 0.00 0.00 +0.139 C ATOM 13 C LIG 1 2.724 -1.253 0.789 0.00 0.00 +0.031 A ATOM 14 C LIG 1 3.888 -0.681 0.283 0.00 0.00 +0.059 A ATOM 15 CL LIG 1 5.388 -1.513 0.413 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 3.832 0.561 -0.332 0.00 0.00 +0.011 A ATOM 17 C LIG 1 2.612 1.233 -0.429 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -1.633 -0.267 -0.553 0.00 0.00 +0.066 A ATOM 19 C LIG 1 -2.917 -0.537 -1.073 0.00 0.00 +0.016 A ATOM 20 C LIG 1 -3.748 0.480 -1.531 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 943 REMARK Name = DCSD001054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.534 1.540 -0.488 0.00 0.00 +0.012 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.491 2.667 -0.571 0.00 0.00 +0.110 C BRANCH 2 3 ATOM 3 C LIG 1 -0.145 4.033 -0.487 0.00 0.00 +0.317 C ATOM 4 O LIG 1 -1.343 4.215 -0.315 0.00 0.00 -0.250 OA BRANCH 3 5 ATOM 5 O LIG 1 0.805 5.001 -0.631 0.00 0.00 -0.449 OA BRANCH 5 6 ATOM 6 C LIG 1 0.325 6.348 -0.571 0.00 0.00 +0.209 C ATOM 7 C LIG 1 1.493 7.295 -0.746 0.00 0.00 +0.051 C ENDBRANCH 5 6 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 0.105 0.156 -0.635 0.00 0.00 +0.001 C BRANCH 8 9 ATOM 9 C LIG 1 -0.942 -0.953 -0.517 0.00 0.00 +0.002 C BRANCH 9 10 ATOM 10 C LIG 1 -0.311 -2.336 -0.697 0.00 0.00 +0.021 C BRANCH 10 11 ATOM 11 C LIG 1 -1.353 -3.442 -0.543 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 N LIG 1 -0.735 -4.750 -0.726 0.00 0.00 -0.131 NA ATOM 13 H LIG 1 0.184 -4.891 -0.364 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -1.314 -5.508 -1.018 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 9 ENDMDL MODEL 944 REMARK Name = DCSD001055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.338 -0.344 -0.817 0.00 0.00 +0.112 A ATOM 2 S LIG 1 4.756 0.566 -1.139 0.00 0.00 -0.032 S ATOM 3 C LIG 1 5.469 -0.903 -1.662 0.00 0.00 +0.222 A ATOM 4 N LIG 1 4.682 -1.956 -1.586 0.00 0.00 -0.122 NA ATOM 5 N LIG 1 3.432 -1.627 -1.091 0.00 0.00 -0.144 NA ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 6.750 -0.918 -2.110 0.00 0.00 -0.098 N ATOM 7 H LIG 1 7.335 -0.074 -2.104 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 7.217 -1.791 -2.385 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 1 9 ATOM 9 C LIG 1 2.116 0.340 -0.264 0.00 0.00 +0.054 C ATOM 10 C LIG 1 1.057 0.560 -1.333 0.00 0.00 +0.007 C ENDBRANCH 1 9 TORSDOF 2 ENDMDL MODEL 945 REMARK Name = DCSD001056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.063 A ATOM 2 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 -0.226 NA ATOM 3 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.200 A ATOM 4 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 -0.053 S ATOM 5 C LIG 1 -1.038 -0.157 2.750 0.00 0.00 +0.052 C ATOM 6 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.024 A ATOM 7 C LIG 1 0.047 0.327 -0.221 0.00 0.00 +0.040 C ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 0.038 -4.596 1.292 0.00 0.00 -0.100 N ATOM 9 H LIG 1 0.449 -5.135 0.522 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -0.179 -5.119 2.148 0.00 0.00 +0.000 HD ENDBRANCH 3 8 TORSDOF 1 ENDMDL MODEL 946 REMARK Name = DCSD001057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.021 -1.973 -0.698 0.00 0.00 +0.107 C ATOM 2 C LIG 1 0.899 -2.718 0.631 0.00 0.00 +0.033 C ATOM 3 C LIG 1 -0.531 -2.756 1.171 0.00 0.00 +0.097 C ATOM 4 N LIG 1 -1.463 -3.214 0.138 0.00 0.00 -0.246 N ATOM 5 C LIG 1 -1.456 -2.432 -1.096 0.00 0.00 +0.097 C ATOM 6 C LIG 1 -2.333 -4.297 0.289 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -3.134 -4.667 -0.568 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.054 -2.384 -1.703 0.00 0.00 +0.033 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 0.937 -0.476 -0.449 0.00 0.00 +0.364 C ATOM 10 O LIG 1 0.482 0.197 -1.416 0.00 0.00 -0.246 OA ATOM 11 O LIG 1 1.332 -0.096 0.688 0.00 0.00 -0.246 OA ENDBRANCH 1 9 BRANCH 6 12 ATOM 12 O LIG 1 -2.203 -4.914 1.505 0.00 0.00 -0.442 OA BRANCH 12 13 ATOM 13 C LIG 1 -3.061 -6.037 1.738 0.00 0.00 +0.138 C ATOM 14 C LIG 1 -4.512 -5.566 1.657 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -2.748 -6.572 3.134 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -2.772 -7.098 0.678 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 3 ENDMDL MODEL 947 REMARK Name = DCSD001059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.413 -4.370 -1.844 0.00 0.00 +0.150 A ATOM 2 C LIG 1 4.741 -4.578 -0.639 0.00 0.00 +0.093 A ATOM 3 CL LIG 1 3.755 -5.974 -0.403 0.00 0.00 -0.079 Cl ATOM 4 C LIG 1 4.861 -3.651 0.396 0.00 0.00 +0.031 A ATOM 5 C LIG 1 5.653 -2.515 0.226 0.00 0.00 +0.073 A ATOM 6 C LIG 1 6.324 -2.307 -0.979 0.00 0.00 +0.020 A ATOM 7 C LIG 1 6.205 -3.234 -2.014 0.00 0.00 +0.039 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 5.774 -1.581 1.267 0.00 0.00 -0.194 N ATOM 9 H LIG 1 5.928 -0.629 0.957 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 5.720 -1.709 2.677 0.00 0.00 +0.155 A ATOM 11 N LIG 1 6.135 -2.881 3.194 0.00 0.00 -0.207 NA ATOM 12 C LIG 1 6.067 -2.959 4.532 0.00 0.00 +0.200 A ATOM 13 N LIG 1 5.636 -2.004 5.382 0.00 0.00 -0.224 NA ATOM 14 C LIG 1 5.229 -0.846 4.833 0.00 0.00 +0.086 A ATOM 15 C LIG 1 4.768 0.197 5.633 0.00 0.00 +0.020 A ATOM 16 C LIG 1 4.341 1.409 5.081 0.00 0.00 +0.007 A ATOM 17 C LIG 1 4.369 1.595 3.703 0.00 0.00 +0.030 A ATOM 18 I LIG 1 3.735 3.394 2.882 0.00 0.00 -0.043 I ATOM 19 C LIG 1 4.825 0.570 2.881 0.00 0.00 +0.010 A ATOM 20 C LIG 1 5.253 -0.645 3.443 0.00 0.00 +0.051 A ENDBRANCH 8 10 ENDBRANCH 5 8 BRANCH 1 21 ATOM 21 O LIG 1 5.314 -5.260 -2.872 0.00 0.00 -0.470 OA BRANCH 21 22 ATOM 22 C LIG 1 6.523 -5.867 -3.321 0.00 0.00 +0.232 C BRANCH 22 28 ATOM 23 C LIG 1 5.922 -8.684 -5.785 0.00 0.00 +0.002 A ATOM 24 C LIG 1 5.630 -9.744 -4.927 0.00 0.00 +0.030 A ATOM 25 C LIG 1 5.628 -9.544 -3.547 0.00 0.00 +0.140 A ATOM 26 F LIG 1 5.348 -10.563 -2.723 0.00 0.00 -0.204 F ATOM 27 C LIG 1 5.919 -8.284 -3.024 0.00 0.00 +0.029 A ATOM 28 C LIG 1 6.211 -7.224 -3.882 0.00 0.00 +0.023 A ATOM 29 C LIG 1 6.212 -7.423 -5.262 0.00 0.00 -0.001 A ENDBRANCH 22 28 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 5 ENDMDL MODEL 948 REMARK Name = DCSD001060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.765 6.487 5.099 0.00 0.00 +0.179 C ATOM 2 O LIG 1 8.876 6.420 5.803 0.00 0.00 -0.212 OA ATOM 3 C LIG 1 7.175 5.031 4.703 0.00 0.00 +0.033 C ATOM 4 C LIG 1 6.106 4.665 5.930 0.00 0.00 +0.013 C ATOM 5 C LIG 1 4.791 3.876 5.582 0.00 0.00 +0.010 C ATOM 6 C LIG 1 3.981 4.277 4.205 0.00 0.00 +0.032 C ATOM 7 C LIG 1 3.254 3.130 3.485 0.00 0.00 -0.030 A ATOM 8 C LIG 1 3.501 1.787 3.709 0.00 0.00 -0.024 A ATOM 9 C LIG 1 4.463 1.495 4.694 0.00 0.00 +0.026 C ATOM 10 C LIG 1 2.692 0.888 2.921 0.00 0.00 +0.032 A ATOM 11 C LIG 1 1.756 1.078 2.019 0.00 0.00 +0.138 A ATOM 12 C LIG 1 1.601 2.503 1.885 0.00 0.00 +0.036 A ATOM 13 C LIG 1 2.219 3.342 2.490 0.00 0.00 -0.002 A ATOM 14 C LIG 1 5.003 4.814 3.310 0.00 0.00 -0.000 C ATOM 15 C LIG 1 5.042 2.427 5.495 0.00 0.00 +0.001 C ATOM 16 C LIG 1 5.806 6.024 6.420 0.00 0.00 -0.001 C ATOM 17 C LIG 1 6.310 5.101 3.513 0.00 0.00 +0.003 C ATOM 18 C LIG 1 8.235 3.896 4.548 0.00 0.00 +0.003 C ATOM 19 C LIG 1 6.689 6.958 5.983 0.00 0.00 +0.043 C ENDROOT BRANCH 1 21 ATOM 20 C LIG 1 8.207 8.048 2.990 0.00 0.00 -0.012 C ATOM 21 C LIG 1 8.009 7.348 3.935 0.00 0.00 -0.049 C ENDBRANCH 1 21 BRANCH 11 22 ATOM 22 O LIG 1 0.704 0.205 1.957 0.00 0.00 -0.479 OA BRANCH 22 23 ATOM 23 C LIG 1 -0.037 0.177 0.808 0.00 0.00 +0.166 C ATOM 24 C LIG 1 -1.203 -0.636 0.671 0.00 0.00 +0.043 C ATOM 25 C LIG 1 -1.304 -0.995 -0.649 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -0.258 -0.450 -1.351 0.00 0.00 +0.004 C ATOM 27 C LIG 1 0.538 0.272 -0.498 0.00 0.00 +0.043 C ENDBRANCH 22 23 ENDBRANCH 11 22 TORSDOF 3 ENDMDL MODEL 949 REMARK Name = DCSD001061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.704 1.905 2.744 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.491 1.707 3.404 0.00 0.00 +0.177 A ATOM 3 O LIG 1 -0.833 2.233 4.612 0.00 0.00 -0.435 OA ATOM 4 C LIG 1 -2.159 1.692 4.782 0.00 0.00 +0.429 C ATOM 5 O LIG 1 -2.583 0.860 3.683 0.00 0.00 -0.434 OA ATOM 6 C LIG 1 -1.490 0.923 2.873 0.00 0.00 +0.180 A ATOM 7 C LIG 1 -1.349 0.294 1.653 0.00 0.00 +0.082 A ATOM 8 C LIG 1 -0.148 0.479 0.964 0.00 0.00 +0.199 A ATOM 9 C LIG 1 0.873 1.279 1.506 0.00 0.00 +0.045 A ENDROOT BRANCH 8 10 ATOM 10 O LIG 1 0.037 -0.122 -0.245 0.00 0.00 -0.286 OA ATOM 11 H LIG 1 0.914 0.098 -0.597 0.00 0.00 +0.000 HD ENDBRANCH 8 10 TORSDOF 1 ENDMDL MODEL 950 REMARK Name = DCSD001062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.873 1.279 1.506 0.00 0.00 +0.010 A ATOM 2 C LIG 1 -0.148 0.479 0.964 0.00 0.00 +0.083 A ATOM 3 C LIG 1 -1.349 0.294 1.653 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -1.490 0.923 2.873 0.00 0.00 +0.177 A ATOM 5 O LIG 1 -2.583 0.860 3.683 0.00 0.00 -0.435 OA ATOM 6 C LIG 1 -2.159 1.692 4.782 0.00 0.00 +0.429 C ATOM 7 O LIG 1 -0.833 2.233 4.612 0.00 0.00 -0.435 OA ATOM 8 C LIG 1 -0.491 1.707 3.404 0.00 0.00 +0.176 A ATOM 9 C LIG 1 0.704 1.905 2.744 0.00 0.00 +0.040 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 0.052 -0.171 -0.342 0.00 0.00 +0.388 C ATOM 11 O LIG 1 1.166 0.012 -0.961 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 -0.894 -0.900 -0.822 0.00 0.00 -0.241 OA ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 951 REMARK Name = DCSD001063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.522 -0.399 3.365 0.00 0.00 +0.152 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.304 -0.332 2.089 0.00 0.00 +0.315 N ATOM 3 C LIG 1 1.011 -1.662 1.873 0.00 0.00 +0.171 C ATOM 4 C LIG 1 1.338 0.778 2.212 0.00 0.00 +0.171 C ATOM 5 C LIG 1 -0.610 -0.045 0.907 0.00 0.00 +0.171 C ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 -1.869 -1.099 3.247 0.00 0.00 +0.106 C ATOM 7 O LIG 1 -2.861 -0.367 3.528 0.00 0.00 -0.544 OA ATOM 8 O LIG 1 -1.840 -2.308 2.888 0.00 0.00 -0.544 OA ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 952 REMARK Name = DCSD001064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.712 -2.299 0.623 0.00 0.00 +0.105 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.562 -3.461 0.095 0.00 0.00 +0.056 C ATOM 3 O LIG 1 2.570 -3.780 0.783 0.00 0.00 -0.549 OA ATOM 4 O LIG 1 1.130 -3.971 -0.979 0.00 0.00 -0.549 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.183 -1.629 1.903 0.00 0.00 +0.256 C BRANCH 5 6 ATOM 6 S LIG 1 0.054 -0.311 2.410 0.00 0.00 +0.054 S ATOM 7 C LIG 1 1.012 0.242 3.841 0.00 0.00 +0.314 C ATOM 8 C LIG 1 0.667 0.939 1.256 0.00 0.00 +0.314 C ENDBRANCH 5 6 ENDBRANCH 1 5 TORSDOF 3 ENDMDL MODEL 953 REMARK Name = DCSD001065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.217 2.416 0.892 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.775 1.122 1.278 0.00 0.00 +0.021 C ATOM 3 C LIG 1 0.426 0.046 0.558 0.00 0.00 +0.101 C ATOM 4 N LIG 1 0.806 -1.138 0.744 0.00 0.00 -0.219 NA ATOM 5 C LIG 1 0.145 -1.816 -0.276 0.00 0.00 +0.200 C ATOM 6 N LIG 1 -0.613 -1.103 -1.065 0.00 0.00 -0.219 NA ATOM 7 C LIG 1 -0.470 0.158 -0.562 0.00 0.00 +0.101 C ATOM 8 C LIG 1 -0.992 1.334 -0.932 0.00 0.00 +0.021 C ATOM 9 C LIG 1 -0.624 2.517 -0.159 0.00 0.00 +0.002 C ENDROOT BRANCH 5 10 ATOM 10 S LIG 1 0.330 -3.535 -0.476 0.00 0.00 -0.009 S ATOM 11 H LIG 1 -0.474 -3.665 -1.539 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 1 ENDMDL MODEL 954 REMARK Name = DCSD001067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.948 -0.551 0.00 0.00 +0.082 C ATOM 2 N LIG 1 -0.401 -1.155 0.565 0.00 0.00 -0.153 NA ATOM 3 N LIG 1 -0.638 0.113 1.181 0.00 0.00 -0.153 NA ATOM 4 C LIG 1 -0.143 1.032 0.409 0.00 0.00 +0.082 C ATOM 5 C LIG 1 -0.188 2.489 0.704 0.00 0.00 +0.054 C ATOM 6 C LIG 1 0.654 -2.023 -1.486 0.00 0.00 +0.054 C ATOM 7 C LIG 1 0.490 0.491 -0.823 0.00 0.00 +0.033 C ENDROOT TORSDOF 0 ENDMDL MODEL 955 REMARK Name = DCSD001068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.295 -1.029 0.105 0.00 0.00 +0.130 C ATOM 2 N LIG 1 -0.073 -1.029 -1.214 0.00 0.00 -0.146 NA ATOM 3 N LIG 1 -0.466 0.126 -1.552 0.00 0.00 -0.146 NA ATOM 4 C LIG 1 -0.378 1.049 -0.385 0.00 0.00 +0.130 C ATOM 5 C LIG 1 0.146 0.161 0.672 0.00 0.00 +0.076 C ATOM 6 BR LIG 1 0.476 0.722 2.374 0.00 0.00 -0.046 Br ENDROOT TORSDOF 0 ENDMDL MODEL 956 REMARK Name = DCSD001069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.258 -1.026 -0.117 0.00 0.00 +0.130 C ATOM 2 N LIG 1 0.074 -0.728 -1.440 0.00 0.00 -0.146 NA ATOM 3 N LIG 1 -0.253 0.486 -1.565 0.00 0.00 -0.146 NA ATOM 4 C LIG 1 -0.313 1.129 -0.225 0.00 0.00 +0.130 C ATOM 5 C LIG 1 0.050 0.016 0.683 0.00 0.00 +0.072 C ATOM 6 I LIG 1 0.183 0.124 2.664 0.00 0.00 -0.039 I ENDROOT TORSDOF 0 ENDMDL MODEL 957 REMARK Name = DCSD001070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.708 -0.414 -0.679 0.00 0.00 +0.199 C ATOM 2 N LIG 1 -0.186 -1.431 -0.456 0.00 0.00 -0.140 NA ATOM 3 N LIG 1 -1.093 -1.048 0.352 0.00 0.00 -0.140 NA ATOM 4 C LIG 1 -0.853 0.372 0.765 0.00 0.00 +0.199 C ATOM 5 C LIG 1 0.361 0.656 0.011 0.00 0.00 +0.332 C ENDROOT BRANCH 5 6 ATOM 6 N LIG 1 1.063 1.864 0.007 0.00 0.00 +0.084 N ATOM 7 O LIG 1 0.628 2.804 0.707 0.00 0.00 +0.042 OA ATOM 8 O LIG 1 2.094 1.947 -0.697 0.00 0.00 -0.576 OA ENDBRANCH 5 6 TORSDOF 1 ENDMDL MODEL 958 REMARK Name = DCSD001071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.729 0.789 0.859 0.00 0.00 +0.130 C ATOM 2 N LIG 1 1.348 -0.419 1.028 0.00 0.00 -0.146 NA ATOM 3 N LIG 1 0.901 -1.255 0.189 0.00 0.00 -0.152 NA ATOM 4 C LIG 1 -0.143 -0.609 -0.666 0.00 0.00 +0.089 C ATOM 5 C LIG 1 0.285 -0.711 -2.123 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.170 0.769 -0.118 0.00 0.00 +0.071 C ATOM 7 BR LIG 1 -1.220 2.106 -0.781 0.00 0.00 -0.046 Br ENDROOT TORSDOF 0 ENDMDL MODEL 959 REMARK Name = DCSD001072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.721 0.729 0.898 0.00 0.00 +0.129 C ATOM 2 N LIG 1 1.410 -0.451 0.951 0.00 0.00 -0.146 NA ATOM 3 N LIG 1 0.985 -1.238 0.058 0.00 0.00 -0.152 NA ATOM 4 C LIG 1 -0.119 -0.585 -0.708 0.00 0.00 +0.088 C ATOM 5 C LIG 1 0.264 -0.553 -2.181 0.00 0.00 +0.054 C ATOM 6 C LIG 1 -0.210 0.748 -0.052 0.00 0.00 +0.066 C ATOM 7 I LIG 1 -1.420 2.246 -0.566 0.00 0.00 -0.040 I ENDROOT TORSDOF 0 ENDMDL MODEL 960 REMARK Name = DCSD001073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.267 0.489 -0.201 0.00 0.00 +0.198 C ATOM 2 N LIG 1 1.425 -0.470 0.769 0.00 0.00 -0.140 NA ATOM 3 N LIG 1 0.288 -0.895 1.156 0.00 0.00 -0.146 NA ATOM 4 C LIG 1 -0.812 -0.196 0.410 0.00 0.00 +0.151 C ATOM 5 C LIG 1 -1.646 -1.230 -0.329 0.00 0.00 +0.061 C ATOM 6 C LIG 1 -0.015 0.677 -0.451 0.00 0.00 +0.326 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -0.508 1.625 -1.355 0.00 0.00 +0.084 N ATOM 8 O LIG 1 -1.746 1.709 -1.505 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 0.313 2.341 -1.966 0.00 0.00 -0.576 OA ENDBRANCH 6 7 TORSDOF 1 ENDMDL MODEL 961 REMARK Name = DCSD001074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.380 0.244 0.535 0.00 0.00 +0.065 C ATOM 2 BR LIG 1 -1.088 0.921 2.079 0.00 0.00 -0.046 Br ATOM 3 C LIG 1 0.100 1.111 -0.571 0.00 0.00 +0.088 C ATOM 4 N LIG 1 0.515 0.105 -1.592 0.00 0.00 -0.152 NA ATOM 5 N LIG 1 0.319 -1.063 -1.149 0.00 0.00 -0.152 NA ATOM 6 C LIG 1 -0.959 2.018 -1.182 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -0.220 -1.010 0.115 0.00 0.00 +0.088 C ATOM 8 C LIG 1 -0.551 -2.282 0.811 0.00 0.00 +0.055 C ENDROOT TORSDOF 0 ENDMDL MODEL 962 REMARK Name = DCSD001075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.033 0.668 0.174 0.00 0.00 +0.061 C ATOM 2 I LIG 1 -0.231 2.653 0.349 0.00 0.00 -0.040 I ATOM 3 C LIG 1 1.256 -0.033 -0.096 0.00 0.00 +0.087 C ATOM 4 N LIG 1 0.854 -1.466 -0.057 0.00 0.00 -0.152 NA ATOM 5 N LIG 1 -0.385 -1.555 0.166 0.00 0.00 -0.152 NA ATOM 6 C LIG 1 2.345 0.192 0.946 0.00 0.00 +0.054 C ATOM 7 C LIG 1 -0.938 -0.305 0.313 0.00 0.00 +0.087 C ATOM 8 C LIG 1 -2.395 -0.216 0.611 0.00 0.00 +0.054 C ENDROOT TORSDOF 0 ENDMDL MODEL 963 REMARK Name = DCSD001076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.343 -0.562 0.290 0.00 0.00 +0.320 C ATOM 2 C LIG 1 -0.807 0.797 0.575 0.00 0.00 +0.151 C ATOM 3 N LIG 1 -0.045 1.558 -0.467 0.00 0.00 -0.146 NA ATOM 4 N LIG 1 0.669 0.764 -1.158 0.00 0.00 -0.146 NA ATOM 5 C LIG 1 -2.296 1.023 0.367 0.00 0.00 +0.061 C ATOM 6 C LIG 1 0.505 -0.536 -0.727 0.00 0.00 +0.151 C ATOM 7 C LIG 1 1.233 -1.633 -1.416 0.00 0.00 +0.061 C ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -0.785 -1.714 0.954 0.00 0.00 +0.084 N ATOM 9 O LIG 1 -1.085 -1.619 2.162 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 -0.856 -2.777 0.302 0.00 0.00 -0.576 OA ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 964 REMARK Name = DCSD001077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.217 -1.917 0.936 0.00 0.00 +0.066 C ATOM 2 N LIG 1 -0.480 -2.306 1.957 0.00 0.00 -0.164 NA ATOM 3 N LIG 1 -0.770 -1.180 2.671 0.00 0.00 -0.080 N ATOM 4 H LIG 1 -1.312 -1.201 3.527 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.265 -0.003 2.131 0.00 0.00 +0.268 C ATOM 6 O LIG 1 -0.369 1.136 2.553 0.00 0.00 -0.271 OA ATOM 7 C LIG 1 0.749 -2.830 -0.112 0.00 0.00 +0.050 C ATOM 8 C LIG 1 0.455 -0.437 0.890 0.00 0.00 +0.131 C ENDROOT TORSDOF 0 ENDMDL MODEL 965 REMARK Name = DCSD001078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.749 -0.157 2.329 0.00 0.00 +0.124 C ATOM 2 N LIG 1 3.193 1.011 2.356 0.00 0.00 -0.146 NA ATOM 3 N LIG 1 1.993 0.951 1.575 0.00 0.00 -0.141 NA ATOM 4 C LIG 1 1.897 -0.256 1.121 0.00 0.00 +0.184 C ATOM 5 C LIG 1 2.997 -1.158 1.526 0.00 0.00 +0.050 C ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 0.755 -0.620 0.279 0.00 0.00 +0.407 C ATOM 7 O LIG 1 -0.106 0.301 0.031 0.00 0.00 -0.239 OA ATOM 8 O LIG 1 0.704 -1.831 -0.146 0.00 0.00 -0.239 OA ENDBRANCH 4 6 TORSDOF 1 ENDMDL MODEL 966 REMARK Name = DCSD001079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.240 0.797 -0.192 0.00 0.00 +0.199 C ATOM 2 N LIG 1 -0.310 1.671 0.029 0.00 0.00 -0.139 NA ATOM 3 N LIG 1 0.885 0.964 0.393 0.00 0.00 -0.135 NA ATOM 4 C LIG 1 0.604 -0.299 0.370 0.00 0.00 +0.253 C ATOM 5 C LIG 1 -0.786 -0.602 -0.010 0.00 0.00 +0.336 C ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 1.645 -1.269 0.725 0.00 0.00 +0.413 C ATOM 7 O LIG 1 2.801 -0.799 1.028 0.00 0.00 -0.238 OA ATOM 8 O LIG 1 1.319 -2.511 0.703 0.00 0.00 -0.238 OA ENDBRANCH 4 6 BRANCH 5 9 ATOM 9 N LIG 1 -1.491 -1.169 1.139 0.00 0.00 +0.085 N ATOM 10 O LIG 1 -1.428 -0.556 2.224 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 -2.104 -2.245 0.981 0.00 0.00 -0.576 OA ENDBRANCH 5 9 TORSDOF 2 ENDMDL MODEL 967 REMARK Name = DCSD001080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.098 0.577 0.361 0.00 0.00 +0.086 C ATOM 2 BR LIG 1 -0.704 1.940 1.421 0.00 0.00 -0.045 Br ATOM 3 C LIG 1 0.857 -0.449 0.832 0.00 0.00 +0.145 C ATOM 4 BR LIG 1 2.522 0.355 1.423 0.00 0.00 -0.026 Br ATOM 5 N LIG 1 1.105 -1.247 -0.395 0.00 0.00 -0.140 NA ATOM 6 N LIG 1 0.421 -0.779 -1.351 0.00 0.00 -0.140 NA ATOM 7 C LIG 1 -0.295 0.311 -0.927 0.00 0.00 +0.145 C ATOM 8 BR LIG 1 -1.346 1.232 -2.130 0.00 0.00 -0.026 Br ENDROOT TORSDOF 0 ENDMDL MODEL 968 REMARK Name = DCSD001081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.148 1.302 0.716 0.00 0.00 +0.131 C ATOM 2 N LIG 1 -1.012 0.870 1.095 0.00 0.00 -0.146 NA ATOM 3 N LIG 1 -1.152 -0.482 0.637 0.00 0.00 -0.141 NA ATOM 4 C LIG 1 -0.063 -0.787 0.007 0.00 0.00 +0.190 C ATOM 5 C LIG 1 0.927 0.303 -0.053 0.00 0.00 +0.081 C ATOM 6 BR LIG 1 1.066 0.931 -1.858 0.00 0.00 -0.045 Br ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.086 -2.138 -0.544 0.00 0.00 +0.407 C ATOM 8 O LIG 1 -0.901 -2.944 -0.385 0.00 0.00 -0.239 OA ATOM 9 O LIG 1 1.190 -2.406 -1.142 0.00 0.00 -0.239 OA ENDBRANCH 4 7 TORSDOF 1 ENDMDL MODEL 969 REMARK Name = DCSD001082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.248 0.301 0.828 0.00 0.00 +0.131 C ATOM 2 N LIG 1 0.411 1.285 0.690 0.00 0.00 -0.141 NA ATOM 3 N LIG 1 -0.694 0.824 -0.111 0.00 0.00 -0.078 NA ATOM 4 C LIG 1 -0.413 -0.401 -0.380 0.00 0.00 +0.396 C ATOM 5 C LIG 1 0.827 -0.958 0.141 0.00 0.00 +0.121 C ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 -1.378 -1.051 -1.167 0.00 0.00 +0.103 N ATOM 7 O LIG 1 -2.381 -0.400 -1.519 0.00 0.00 +0.043 OA ATOM 8 O LIG 1 -1.178 -2.244 -1.471 0.00 0.00 -0.575 OA ENDBRANCH 4 6 TORSDOF 1 ENDMDL MODEL 970 REMARK Name = DCSD001083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.108 A ATOM 2 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 -0.220 NA ATOM 3 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.201 A ATOM 4 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 -0.048 S ATOM 5 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.059 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 0.036 -4.597 1.292 0.00 0.00 -0.100 N ATOM 7 H LIG 1 0.446 -5.136 0.521 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -0.183 -5.119 2.147 0.00 0.00 +0.000 HD ENDBRANCH 3 6 TORSDOF 1 ENDMDL MODEL 971 REMARK Name = DCSD001084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 1 1.149 -3.596 1.935 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LEU A 1 0.183 -4.713 2.363 0.00 0.00 +0.382 C ATOM 3 OXT LEU A 1 0.311 -5.130 3.548 0.00 0.00 -0.244 OA ATOM 4 O LEU A 1 -0.637 -5.071 1.469 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LEU A 1 2.030 -4.078 0.892 0.00 0.00 -0.121 NA ATOM 6 H1 LEU A 1 2.486 -3.409 0.300 0.00 0.00 +0.000 HD ATOM 7 H2 LEU A 1 2.322 -5.037 0.913 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB LEU A 1 0.418 -2.332 1.462 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 CG LEU A 1 1.284 -1.056 1.414 0.00 0.00 +0.002 C ATOM 10 CD2 LEU A 1 0.514 0.153 0.881 0.00 0.00 +0.000 C ATOM 11 CD1 LEU A 1 1.825 -0.748 2.813 0.00 0.00 +0.000 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 972 REMARK Name = DCSD001085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.266 0.061 -0.991 0.00 0.00 -0.040 N ATOM 2 H LIG 1 0.184 -0.049 -0.073 0.00 0.00 +0.000 HD ATOM 3 H LIG 1 0.033 0.916 -1.477 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.805 -0.977 -1.647 0.00 0.00 +0.210 C ATOM 5 N LIG 1 -1.273 -1.875 -2.214 0.00 0.00 -0.171 NA ENDBRANCH 1 4 TORSDOF 1 ENDMDL MODEL 973 REMARK Name = DCSD001086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.112 -1.368 3.446 0.00 0.00 +0.439 C ATOM 2 O LIG 1 -1.455 -2.132 2.548 0.00 0.00 -0.223 OA ATOM 3 N LIG 1 -1.666 -1.304 4.705 0.00 0.00 -0.055 N ATOM 4 H LIG 1 -1.334 -0.646 5.403 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 N LIG 1 -2.701 -2.153 5.034 0.00 0.00 +0.010 NA ATOM 6 H LIG 1 -2.538 -3.026 4.534 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 -2.600 -2.373 6.024 0.00 0.00 +0.000 HD ENDBRANCH 3 5 BRANCH 1 8 ATOM 8 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.440 OA BRANCH 8 9 ATOM 9 C LIG 1 0.561 -0.399 2.072 0.00 0.00 +0.138 C ATOM 10 C LIG 1 1.204 -1.760 1.812 0.00 0.00 +0.044 C ATOM 11 C LIG 1 1.627 0.691 2.157 0.00 0.00 +0.044 C ATOM 12 C LIG 1 -0.465 -0.065 0.989 0.00 0.00 +0.044 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 3 ENDMDL MODEL 974 REMARK Name = DCSD001088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.388 0.248 1.893 0.00 0.00 +0.441 C ATOM 2 O LIG 1 1.271 1.090 1.863 0.00 0.00 -0.223 OA ATOM 3 N LIG 1 -0.215 -0.238 0.537 0.00 0.00 -0.048 N ATOM 4 H LIG 1 -0.954 -0.942 0.564 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 0.214 0.239 -0.537 0.00 0.00 -0.048 N ATOM 6 H LIG 1 0.953 0.943 -0.563 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.389 -0.246 -1.893 0.00 0.00 +0.441 C ATOM 8 O LIG 1 -1.273 -1.088 -1.863 0.00 0.00 -0.223 OA ENDROOT BRANCH 1 9 ATOM 9 O LIG 1 -0.174 -0.355 2.969 0.00 0.00 -0.440 OA BRANCH 9 10 ATOM 10 C LIG 1 0.346 0.058 4.237 0.00 0.00 +0.138 C ATOM 11 C LIG 1 1.837 -0.270 4.281 0.00 0.00 +0.044 C ATOM 12 C LIG 1 -0.407 -0.715 5.317 0.00 0.00 +0.044 C ATOM 13 C LIG 1 0.114 1.561 4.391 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 7 14 ATOM 14 O LIG 1 0.172 0.357 -2.969 0.00 0.00 -0.440 OA BRANCH 14 15 ATOM 15 C LIG 1 -0.348 -0.056 -4.236 0.00 0.00 +0.138 C ATOM 16 C LIG 1 -0.103 -1.555 -4.399 0.00 0.00 +0.044 C ATOM 17 C LIG 1 0.394 0.730 -5.316 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -1.843 0.259 -4.274 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 7 14 TORSDOF 4 ENDMDL MODEL 975 REMARK Name = DCSD001089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CG LYS A 1 1.388 -0.068 1.652 0.00 0.00 +0.003 A ATOM 2 CB LYS A 1 1.652 -0.623 2.900 0.00 0.00 +0.026 A ATOM 3 CA LYS A 1 0.730 -1.516 3.421 0.00 0.00 +0.161 A ATOM 4 N LYS A 1 -0.409 -1.882 2.791 0.00 0.00 -0.237 NA ATOM 5 CE LYS A 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 6 CD LYS A 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ENDROOT BRANCH 3 7 ATOM 7 C LYS A 1 0.988 -2.118 4.741 0.00 0.00 +0.405 C ATOM 8 OXT LYS A 1 2.064 -1.793 5.368 0.00 0.00 -0.239 OA ATOM 9 O LYS A 1 0.129 -2.947 5.221 0.00 0.00 -0.239 OA ENDBRANCH 3 7 TORSDOF 1 ENDMDL MODEL 976 REMARK Name = DCSD001090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.808 0.347 1.085 0.00 0.00 +0.154 C ATOM 2 O LIG 1 1.718 1.571 1.005 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 2.949 -0.322 1.825 0.00 0.00 +0.086 C ATOM 4 C LIG 1 2.429 -1.484 2.659 0.00 0.00 +0.104 C ATOM 5 N LIG 1 1.591 -2.369 1.850 0.00 0.00 -0.245 N ATOM 6 C LIG 1 0.427 -1.724 1.234 0.00 0.00 +0.104 C ATOM 7 C LIG 1 1.919 -3.718 1.694 0.00 0.00 +0.405 C ATOM 8 O LIG 1 2.895 -4.258 2.210 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 0.864 -0.572 0.338 0.00 0.00 +0.086 C ENDROOT BRANCH 7 10 ATOM 10 O LIG 1 1.031 -4.387 0.893 0.00 0.00 -0.442 OA BRANCH 10 11 ATOM 11 C LIG 1 1.298 -5.778 0.680 0.00 0.00 +0.138 C ATOM 12 C LIG 1 2.662 -5.914 0.005 0.00 0.00 +0.044 C ATOM 13 C LIG 1 0.195 -6.325 -0.224 0.00 0.00 +0.044 C ATOM 14 C LIG 1 1.286 -6.488 2.033 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 7 10 TORSDOF 2 ENDMDL MODEL 977 REMARK Name = DCSD001091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.003 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.046 -2.228 -0.093 0.00 0.00 +0.341 C ATOM 8 O LIG 1 4.169 -2.256 -1.325 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 4.958 -2.758 0.779 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 6.116 -3.376 0.207 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 1 11 ATOM 11 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.132 C BRANCH 11 12 ATOM 12 C LIG 1 -0.124 1.548 2.962 0.00 0.00 +0.078 C ATOM 13 N LIG 1 0.085 2.666 3.190 0.00 0.00 -0.196 NA ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 978 REMARK Name = DCSD001092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.245 -2.375 1.587 0.00 0.00 +0.052 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.029 -2.000 0.857 0.00 0.00 +0.147 C ATOM 3 N LIG 1 -1.168 -2.751 1.284 0.00 0.00 -0.166 N ATOM 4 H LIG 1 -1.156 -3.741 1.505 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -2.285 -1.946 1.355 0.00 0.00 +0.421 C ATOM 6 O LIG 1 -1.918 -0.643 1.130 0.00 0.00 -0.432 OA ATOM 7 O LIG 1 -3.434 -2.305 1.567 0.00 0.00 -0.225 OA ATOM 8 C LIG 1 -0.481 -0.577 1.113 0.00 0.00 +0.232 C ENDBRANCH 1 2 BRANCH 1 12 ATOM 9 C LIG 1 3.006 -5.966 0.013 0.00 0.00 +0.000 A ATOM 10 C LIG 1 3.363 -4.725 -0.514 0.00 0.00 -0.000 A ATOM 11 C LIG 1 2.791 -3.560 -0.003 0.00 0.00 -0.004 A ATOM 12 C LIG 1 1.863 -3.636 1.035 0.00 0.00 -0.020 A ATOM 13 C LIG 1 1.506 -4.877 1.563 0.00 0.00 -0.004 A ATOM 14 C LIG 1 2.078 -6.042 1.052 0.00 0.00 -0.000 A ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 979 REMARK Name = DCSD001093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.027 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.084 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.044 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.170 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.101 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.334 0.886 1.052 0.00 0.00 +0.388 C ATOM 8 O LIG 1 2.063 1.383 -0.105 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 3.402 1.193 1.704 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 1.013 -2.073 4.693 0.00 0.00 -0.107 N ATOM 11 H LIG 1 0.390 -2.753 5.069 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.875 -1.842 5.138 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 980 REMARK Name = DCSD001094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.069 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.011 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 5 BR LIG 1 -0.698 0.293 2.868 0.00 0.00 -0.049 Br ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.011 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 4.027 -2.216 -0.082 0.00 0.00 +0.100 C ATOM 9 N LIG 1 4.925 -2.690 -0.643 0.00 0.00 -0.191 NA ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 981 REMARK Name = DCSD001095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.027 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.083 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.021 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.060 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.248 NA ATOM 6 C LIG 1 0.981 -2.130 4.757 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 2.334 0.886 1.052 0.00 0.00 +0.388 C ATOM 9 O LIG 1 2.063 1.383 -0.105 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 3.401 1.194 1.704 0.00 0.00 -0.241 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 982 REMARK Name = DCSD001096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.093 S ATOM 2 O LIG 1 -0.125 0.609 4.130 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -1.188 1.244 1.935 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 9 ATOM 4 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 6 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.031 C ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 8 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 9 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.125 A ATOM 10 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.020 A ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 N LIG 1 -1.651 -1.115 2.904 0.00 0.00 +0.035 NA ATOM 12 H LIG 1 -1.948 -1.525 2.009 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 N LIG 1 -2.760 -0.689 3.608 0.00 0.00 +0.004 NA ATOM 14 H LIG 1 -3.268 -0.047 2.999 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -3.360 -1.506 3.715 0.00 0.00 +0.000 HD ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 983 REMARK Name = DCSD001097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.037 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.136 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.024 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.011 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.567 0.223 2.786 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.015 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 3.967 -2.187 -0.065 0.00 0.00 -0.472 OA ATOM 9 C LIG 1 3.930 -2.120 -1.489 0.00 0.00 +0.253 C ENDBRANCH 2 8 BRANCH 3 10 ATOM 10 C LIG 1 3.977 -2.286 2.789 0.00 0.00 +0.097 C ATOM 11 BR LIG 1 5.548 -1.140 2.752 0.00 0.00 -0.075 Br ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 984 REMARK Name = DCSD001098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.295 -0.972 4.325 0.00 0.00 +0.179 C ATOM 2 O LIG 1 -0.367 -1.031 5.462 0.00 0.00 -0.212 OA ATOM 3 C LIG 1 -0.442 -1.758 3.118 0.00 0.00 +0.033 C ATOM 4 C LIG 1 -1.385 -0.586 2.374 0.00 0.00 +0.013 C ATOM 5 C LIG 1 -1.568 -0.699 0.804 0.00 0.00 +0.013 C ATOM 6 C LIG 1 -0.218 -1.000 0.029 0.00 0.00 +0.014 C ATOM 7 C LIG 1 0.197 -0.257 -1.153 0.00 0.00 -0.052 C ATOM 8 C LIG 1 -0.545 0.784 -1.646 0.00 0.00 -0.047 C ATOM 9 C LIG 1 -0.018 1.439 -2.811 0.00 0.00 +0.078 C ATOM 10 C LIG 1 1.194 1.281 -3.678 0.00 0.00 +0.191 C ATOM 11 O LIG 1 2.036 2.492 -3.626 0.00 0.00 -0.331 OA ATOM 12 C LIG 1 2.089 2.769 -4.920 0.00 0.00 +0.177 C ATOM 13 C LIG 1 1.417 1.914 -5.705 0.00 0.00 +0.177 C ATOM 14 O LIG 1 0.808 0.932 -5.058 0.00 0.00 -0.331 OA ATOM 15 C LIG 1 1.868 0.134 -3.007 0.00 0.00 +0.061 C ATOM 16 C LIG 1 -1.714 1.059 -0.917 0.00 0.00 +0.021 C ATOM 17 C LIG 1 1.403 -0.526 -1.892 0.00 0.00 +0.026 C ATOM 18 C LIG 1 0.652 -1.849 0.750 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -2.336 0.493 0.218 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -3.773 0.919 0.554 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -0.653 0.626 2.789 0.00 0.00 -0.001 C ATOM 22 C LIG 1 0.515 -2.157 2.063 0.00 0.00 +0.003 C ATOM 23 C LIG 1 -1.330 -2.970 3.542 0.00 0.00 +0.003 C ATOM 24 C LIG 1 0.208 0.403 3.814 0.00 0.00 +0.043 C ENDROOT BRANCH 1 26 ATOM 25 C LIG 1 2.780 -1.819 4.765 0.00 0.00 -0.012 C ATOM 26 C LIG 1 1.666 -1.440 4.568 0.00 0.00 -0.049 C ENDBRANCH 1 26 TORSDOF 1 ENDMDL MODEL 985 REMARK Name = DCSD001099 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.415 -0.175 -3.654 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -0.922 0.749 -2.519 0.00 0.00 +0.025 C ATOM 3 C LIG 1 -1.926 -0.082 -1.502 0.00 0.00 +0.012 C ATOM 4 C LIG 1 -1.401 -0.521 -0.086 0.00 0.00 +0.009 C ATOM 5 C LIG 1 -0.358 0.467 0.716 0.00 0.00 +0.028 C ATOM 6 C LIG 1 0.685 -0.220 1.615 0.00 0.00 -0.052 C ATOM 7 C LIG 1 1.023 -1.558 1.528 0.00 0.00 -0.045 C ATOM 8 C LIG 1 2.022 -2.003 2.467 0.00 0.00 +0.085 C ATOM 9 C LIG 1 2.760 -1.326 3.503 0.00 0.00 +0.116 C ATOM 10 C LIG 1 2.357 -0.082 3.487 0.00 0.00 +0.011 C ATOM 11 C LIG 1 0.318 -2.306 0.566 0.00 0.00 +0.021 C ATOM 12 C LIG 1 1.414 0.480 2.652 0.00 0.00 +0.050 C ATOM 13 C LIG 1 0.345 1.203 -0.330 0.00 0.00 -0.001 C ATOM 14 C LIG 1 -0.729 -1.831 -0.156 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -3.041 0.883 -1.405 0.00 0.00 -0.002 C ATOM 16 C LIG 1 -3.043 1.926 -2.272 0.00 0.00 +0.033 C ATOM 17 C LIG 1 -1.855 1.858 -3.039 0.00 0.00 +0.152 C ATOM 18 O LIG 1 -1.436 2.845 -3.687 0.00 0.00 -0.223 OA ATOM 19 C LIG 1 0.129 1.291 -1.663 0.00 0.00 +0.002 C ENDROOT BRANCH 9 20 ATOM 20 O LIG 1 4.072 -1.599 3.780 0.00 0.00 -0.476 OA ATOM 21 C LIG 1 4.197 -2.840 4.404 0.00 0.00 +0.252 C ENDBRANCH 9 20 TORSDOF 1 ENDMDL MODEL 986 REMARK Name = DCSD001100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.078 -0.434 2.054 0.00 0.00 +0.168 C ATOM 2 C LIG 1 1.632 -0.783 1.713 0.00 0.00 +0.034 C ATOM 3 C LIG 1 0.843 0.588 2.163 0.00 0.00 +0.016 C ATOM 4 C LIG 1 -0.215 1.207 1.178 0.00 0.00 +0.028 C ATOM 5 C LIG 1 0.129 1.184 -0.426 0.00 0.00 +0.013 C ATOM 6 C LIG 1 -1.138 1.305 -1.356 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -2.370 0.381 -0.866 0.00 0.00 -0.024 C ATOM 8 C LIG 1 -2.850 -0.496 -1.713 0.00 0.00 +0.033 C ATOM 9 C LIG 1 -2.568 -0.883 -3.086 0.00 0.00 +0.173 C ATOM 10 O LIG 1 -3.146 -1.749 -3.718 0.00 0.00 -0.291 OA ATOM 11 C LIG 1 -1.478 -0.059 -3.568 0.00 0.00 +0.069 C ATOM 12 C LIG 1 -2.349 0.150 0.526 0.00 0.00 -0.009 C ATOM 13 C LIG 1 -0.885 0.889 -2.768 0.00 0.00 +0.008 C ATOM 14 C LIG 1 0.863 -0.069 -0.624 0.00 0.00 -0.004 C ATOM 15 C LIG 1 -1.502 0.490 1.296 0.00 0.00 -0.032 C ATOM 16 C LIG 1 1.997 1.484 2.377 0.00 0.00 -0.000 C ATOM 17 C LIG 1 1.470 -0.888 0.268 0.00 0.00 +0.003 C ATOM 18 C LIG 1 1.140 -2.007 2.512 0.00 0.00 +0.003 C ATOM 19 C LIG 1 3.238 0.935 2.370 0.00 0.00 +0.043 C ENDROOT BRANCH 1 20 ATOM 20 O LIG 1 4.111 -1.246 1.666 0.00 0.00 -0.452 OA BRANCH 20 22 ATOM 21 C LIG 1 6.260 -2.236 2.181 0.00 0.00 +0.121 C ATOM 22 C LIG 1 5.096 -1.347 2.595 0.00 0.00 +0.317 C ATOM 23 O LIG 1 5.228 -0.851 3.699 0.00 0.00 -0.250 OA ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 2 ENDMDL MODEL 987 REMARK Name = DCSD001101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.215 1.245 0.006 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -2.002 1.222 -0.956 0.00 0.00 +0.025 C ATOM 3 C LIG 1 -0.814 2.244 -0.419 0.00 0.00 +0.011 C ATOM 4 C LIG 1 0.475 1.626 0.236 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.097 0.279 -0.450 0.00 0.00 +0.009 C ATOM 6 C LIG 1 2.045 -0.559 0.488 0.00 0.00 +0.029 C ATOM 7 C LIG 1 1.445 -0.819 1.961 0.00 0.00 -0.046 C ATOM 8 C LIG 1 0.588 0.207 2.408 0.00 0.00 +0.021 C ATOM 9 C LIG 1 1.317 -2.059 2.363 0.00 0.00 +0.029 C ATOM 10 C LIG 1 1.611 -3.370 1.806 0.00 0.00 +0.172 C ATOM 11 O LIG 1 1.417 -4.440 2.355 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 2.173 -3.179 0.485 0.00 0.00 +0.069 C ATOM 13 C LIG 1 2.345 -1.922 -0.047 0.00 0.00 +0.008 C ATOM 14 C LIG 1 -0.075 -0.479 -0.898 0.00 0.00 -0.004 C ATOM 15 C LIG 1 0.201 1.255 1.637 0.00 0.00 -0.000 C ATOM 16 C LIG 1 -0.514 2.970 -1.669 0.00 0.00 -0.002 C ATOM 17 C LIG 1 -1.364 2.790 -2.711 0.00 0.00 +0.033 C ATOM 18 C LIG 1 -2.334 1.832 -2.330 0.00 0.00 +0.152 C ATOM 19 O LIG 1 -3.040 1.241 -3.179 0.00 0.00 -0.223 OA ATOM 20 C LIG 1 -1.356 -0.083 -1.089 0.00 0.00 +0.002 C ENDROOT TORSDOF 0 ENDMDL MODEL 988 REMARK Name = DCSD001102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.100 4.111 0.00 0.00 +0.044 A ATOM 2 C LIG 1 1.685 -2.256 4.854 0.00 0.00 +0.221 A ATOM 3 O LIG 1 1.657 -1.969 6.181 0.00 0.00 -0.440 OA ATOM 4 C LIG 1 1.710 -0.616 6.288 0.00 0.00 +0.221 A ATOM 5 C LIG 1 1.772 -0.035 5.043 0.00 0.00 +0.044 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 1.884 -1.037 -0.113 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.656 -0.997 0.549 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.614 -1.018 1.943 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 10 C LIG 1 3.027 -1.118 2.014 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.069 -1.097 0.620 0.00 0.00 +0.000 A ENDBRANCH 1 9 BRANCH 5 12 ATOM 12 C LIG 1 1.838 1.382 4.829 0.00 0.00 +0.003 A ATOM 13 C LIG 1 3.076 2.021 4.762 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.139 3.399 4.555 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.965 4.138 4.415 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.727 3.499 4.482 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.663 2.122 4.690 0.00 0.00 +0.000 A ENDBRANCH 5 12 BRANCH 4 18 ATOM 18 C LIG 1 1.692 -0.063 7.601 0.00 0.00 +0.376 C ATOM 19 O LIG 1 1.734 1.160 7.879 0.00 0.00 -0.241 OA BRANCH 18 20 ATOM 20 O LIG 1 1.621 -1.028 8.584 0.00 0.00 -0.439 OA ATOM 21 C LIG 1 1.595 -0.596 9.949 0.00 0.00 +0.256 C ENDBRANCH 18 20 ENDBRANCH 4 18 BRANCH 2 22 ATOM 22 C LIG 1 1.639 -3.631 4.482 0.00 0.00 +0.376 C ATOM 23 O LIG 1 1.657 -4.070 3.306 0.00 0.00 -0.241 OA BRANCH 22 24 ATOM 24 O LIG 1 1.572 -4.475 5.571 0.00 0.00 -0.439 OA ATOM 25 C LIG 1 1.522 -5.885 5.327 0.00 0.00 +0.256 C ENDBRANCH 22 24 ENDBRANCH 2 22 TORSDOF 6 ENDMDL MODEL 989 REMARK Name = DCSD001103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.100 4.111 0.00 0.00 +0.041 A ATOM 2 C LIG 1 1.777 -0.047 5.056 0.00 0.00 +0.044 A ATOM 3 C LIG 1 1.714 -0.644 6.294 0.00 0.00 +0.225 A ATOM 4 O LIG 1 1.657 -1.996 6.170 0.00 0.00 -0.444 OA ATOM 5 C LIG 1 1.683 -2.265 4.839 0.00 0.00 +0.180 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 7 C LIG 1 2.935 -0.490 0.626 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.892 -0.511 2.020 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 10 C LIG 1 0.750 -1.625 1.937 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.792 -1.603 0.543 0.00 0.00 +0.000 A ENDBRANCH 1 9 BRANCH 2 12 ATOM 12 C LIG 1 1.848 1.372 4.854 0.00 0.00 +0.003 A ATOM 13 C LIG 1 3.088 2.006 4.790 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.158 3.385 4.593 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.986 4.130 4.460 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.745 3.496 4.523 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.676 2.117 4.720 0.00 0.00 +0.000 A ENDBRANCH 2 12 BRANCH 3 18 ATOM 18 C LIG 1 1.708 0.081 7.646 0.00 0.00 +0.422 C ATOM 19 O LIG 1 1.765 1.338 7.605 0.00 0.00 -0.237 OA ATOM 20 O LIG 1 1.645 -0.649 8.670 0.00 0.00 -0.237 OA ENDBRANCH 3 18 TORSDOF 3 ENDMDL MODEL 990 REMARK Name = DCSD001104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.084 0.421 -0.022 0.00 0.00 +0.005 C ATOM 2 C LIG 1 0.972 -0.206 -0.434 0.00 0.00 +0.059 C ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 2.203 3.358 3.066 0.00 0.00 +0.000 A ATOM 4 C LIG 1 3.240 3.280 2.138 0.00 0.00 +0.000 A ATOM 5 C LIG 1 3.202 2.319 1.127 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.125 1.436 1.045 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.087 1.514 1.974 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.125 2.475 2.984 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 2 9 ATOM 9 C LIG 1 1.049 -1.211 -1.533 0.00 0.00 +0.265 C ATOM 10 O LIG 1 2.103 -1.499 -2.091 0.00 0.00 -0.268 OA ATOM 11 N LIG 1 -0.192 -1.752 -1.822 0.00 0.00 -0.200 N ATOM 12 H LIG 1 -0.996 -1.433 -1.290 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -0.397 -2.751 -2.848 0.00 0.00 +0.139 C ENDBRANCH 2 9 TORSDOF 2 ENDMDL MODEL 991 REMARK Name = DCSD001105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.665 -0.419 -0.254 0.00 0.00 +0.226 C ATOM 2 O LIG 1 -0.608 1.012 -0.405 0.00 0.00 -0.330 OA ATOM 3 C LIG 1 0.282 1.650 0.509 0.00 0.00 +0.148 C ATOM 4 C LIG 1 1.666 1.039 0.404 0.00 0.00 +0.064 C ATOM 5 C LIG 1 1.569 -0.460 0.622 0.00 0.00 +0.148 C ATOM 6 O LIG 1 0.638 -1.030 -0.295 0.00 0.00 -0.330 OA ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -3.044 -1.690 3.121 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -3.288 -0.455 2.521 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -2.520 -0.045 1.431 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.508 -0.870 0.942 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -1.264 -2.105 1.542 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -2.032 -2.515 2.631 0.00 0.00 -0.000 A ENDBRANCH 1 10 BRANCH 1 13 ATOM 13 C LIG 1 -1.375 -0.921 -1.522 0.00 0.00 +0.154 C BRANCH 13 14 ATOM 14 N LIG 1 -0.641 -0.523 -2.675 0.00 0.00 -0.272 N ATOM 15 C LIG 1 0.396 -1.461 -3.148 0.00 0.00 +0.115 C ATOM 16 C LIG 1 -0.907 0.715 -3.313 0.00 0.00 +0.242 C ATOM 17 O LIG 1 -1.779 1.485 -2.902 0.00 0.00 -0.274 OA BRANCH 16 18 ATOM 18 C LIG 1 -0.068 1.051 -4.530 0.00 0.00 +0.180 C ATOM 19 CL LIG 1 -0.508 2.643 -5.179 0.00 0.00 -0.103 Cl ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 992 REMARK Name = DCSD001106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.143 -0.073 -1.119 0.00 0.00 +0.154 C ATOM 2 O LIG 1 -1.367 -0.736 0.070 0.00 0.00 -0.467 OA ATOM 3 C LIG 1 -0.579 -0.260 1.152 0.00 0.00 +0.260 C ATOM 4 C LIG 1 0.873 0.107 0.819 0.00 0.00 +0.271 C ATOM 5 O LIG 1 1.778 -0.002 1.646 0.00 0.00 -0.271 OA ATOM 6 N LIG 1 1.019 0.655 -0.456 0.00 0.00 -0.250 N ATOM 7 C LIG 1 2.283 1.244 -0.877 0.00 0.00 +0.120 C ATOM 8 C LIG 1 -0.009 0.598 -1.371 0.00 0.00 +0.105 C ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -4.253 -0.504 -4.006 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -3.624 -1.635 -3.484 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.607 -1.494 -2.540 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -2.219 -0.222 -2.117 0.00 0.00 +0.035 A ATOM 13 C LIG 1 -2.849 0.908 -2.639 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -3.866 0.767 -3.583 0.00 0.00 +0.000 A ENDBRANCH 1 12 BRANCH 3 15 ATOM 15 C LIG 1 -0.636 -1.312 2.253 0.00 0.00 +0.151 C ATOM 16 CL LIG 1 0.209 -2.797 1.722 0.00 0.00 -0.106 Cl BRANCH 15 17 ATOM 17 C LIG 1 -2.040 -1.659 2.692 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -2.734 -2.691 2.059 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -4.029 -3.011 2.464 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -4.632 -2.300 3.502 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -3.939 -1.268 4.135 0.00 0.00 -0.000 A ATOM 22 C LIG 1 -2.643 -0.948 3.730 0.00 0.00 -0.003 A ENDBRANCH 15 17 ENDBRANCH 3 15 TORSDOF 3 ENDMDL MODEL 993 REMARK Name = DCSD001107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.630 -0.262 -1.759 0.00 0.00 +0.230 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.518 -1.041 -2.706 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.346 -2.418 -2.849 0.00 0.00 -0.001 A ATOM 4 C LIG 1 2.164 -3.136 -3.721 0.00 0.00 -0.000 A ATOM 5 C LIG 1 3.155 -2.478 -4.450 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.327 -1.101 -4.307 0.00 0.00 -0.000 A ATOM 7 C LIG 1 2.508 -0.383 -3.435 0.00 0.00 -0.001 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 O LIG 1 0.413 1.052 -2.274 0.00 0.00 -0.444 OA BRANCH 8 9 ATOM 9 C LIG 1 -0.630 1.180 -3.151 0.00 0.00 +0.322 C ATOM 10 O LIG 1 -1.369 0.276 -3.516 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 C LIG 1 -0.720 2.620 -3.598 0.00 0.00 +0.136 C BRANCH 11 15 ATOM 12 C LIG 1 -3.991 3.338 -6.289 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -4.178 3.468 -4.913 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -3.116 3.235 -4.039 0.00 0.00 -0.004 A ATOM 15 C LIG 1 -1.867 2.872 -4.542 0.00 0.00 -0.011 A ATOM 16 C LIG 1 -1.679 2.742 -5.918 0.00 0.00 -0.004 A ATOM 17 C LIG 1 -2.741 2.975 -6.792 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 18 ATOM 18 C LIG 1 1.225 -0.194 -0.342 0.00 0.00 +0.273 C BRANCH 18 19 ATOM 19 C LIG 1 0.333 0.593 0.612 0.00 0.00 +0.276 C ATOM 20 O LIG 1 0.706 1.624 1.166 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -0.911 0.004 0.781 0.00 0.00 -0.201 N ATOM 22 H LIG 1 -1.144 -0.833 0.255 0.00 0.00 +0.000 HD ATOM 23 C LIG 1 -1.923 0.560 1.649 0.00 0.00 +0.139 C ENDBRANCH 18 19 BRANCH 18 24 ATOM 24 O LIG 1 2.506 0.419 -0.359 0.00 0.00 -0.209 OA ATOM 25 H LIG 1 2.377 1.331 -0.666 0.00 0.00 +0.000 HD ENDBRANCH 18 24 ENDBRANCH 1 18 TORSDOF 8 ENDMDL MODEL 994 REMARK Name = DCSD001108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.101 4.129 0.00 0.00 +0.067 C ATOM 2 C LIG 1 1.762 -2.354 4.931 0.00 0.00 +0.217 C ATOM 3 O LIG 1 1.728 -1.884 6.294 0.00 0.00 -0.438 OA ATOM 4 C LIG 1 1.734 -0.519 6.314 0.00 0.00 +0.381 C ATOM 5 O LIG 1 1.722 0.182 7.311 0.00 0.00 -0.241 OA ATOM 6 C LIG 1 1.753 -0.039 4.930 0.00 0.00 +0.270 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.898 -1.671 0.607 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.855 -1.692 2.001 0.00 0.00 -0.000 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 11 C LIG 1 0.787 -0.444 1.956 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.830 -0.423 0.562 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 2 13 ATOM 13 C LIG 1 0.571 -3.221 4.712 0.00 0.00 +0.022 A ATOM 14 C LIG 1 0.593 -4.196 3.714 0.00 0.00 -0.001 A ATOM 15 C LIG 1 -0.522 -5.008 3.508 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -1.660 -4.845 4.299 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -1.682 -3.870 5.296 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -0.566 -3.058 5.503 0.00 0.00 -0.001 A ENDBRANCH 2 13 BRANCH 6 19 ATOM 19 O LIG 1 1.766 1.278 4.588 0.00 0.00 -0.280 OA ATOM 20 H LIG 1 1.759 1.841 5.377 0.00 0.00 +0.000 HD ENDBRANCH 6 19 TORSDOF 3 ENDMDL MODEL 995 REMARK Name = DCSD001109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.084 0.239 1.813 0.00 0.00 -0.269 N ATOM 2 C LIG 1 2.747 0.647 3.045 0.00 0.00 +0.115 C ATOM 3 C LIG 1 0.906 -0.509 1.812 0.00 0.00 +0.256 C ATOM 4 O LIG 1 0.326 -0.888 2.832 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.330 -0.861 0.463 0.00 0.00 +0.223 C ATOM 6 O LIG 1 -1.057 -1.217 0.520 0.00 0.00 -0.340 OA ATOM 7 C LIG 1 -0.730 0.007 -0.151 0.00 0.00 +0.174 C BRANCH 7 8 ATOM 8 C LIG 1 -0.900 0.032 -1.620 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -1.770 -0.868 -2.236 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -1.931 -0.845 -3.622 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.221 0.077 -4.391 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.351 0.977 -3.775 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -0.191 0.954 -2.389 0.00 0.00 -0.002 A ENDBRANCH 7 8 ENDBRANCH 3 5 BRANCH 1 14 ATOM 14 C LIG 1 2.739 0.668 0.580 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 C LIG 1 3.733 -0.385 0.134 0.00 0.00 +0.193 C ATOM 16 O LIG 1 4.326 -1.108 0.932 0.00 0.00 -0.289 OA BRANCH 15 20 ATOM 17 C LIG 1 4.487 -0.846 -4.057 0.00 0.00 +0.000 A ATOM 18 C LIG 1 4.599 -1.944 -3.203 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.354 -1.793 -1.838 0.00 0.00 +0.003 A ATOM 20 C LIG 1 3.996 -0.546 -1.327 0.00 0.00 +0.036 A ATOM 21 C LIG 1 3.883 0.551 -2.181 0.00 0.00 +0.003 A ATOM 22 C LIG 1 4.128 0.401 -3.546 0.00 0.00 +0.000 A ENDBRANCH 15 20 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 5 ENDMDL MODEL 996 REMARK Name = DCSD001110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.165 0.00 0.00 +0.174 C ATOM 2 O LIG 1 0.490 -1.707 4.458 0.00 0.00 -0.339 OA ATOM 3 C LIG 1 1.651 -2.328 5.023 0.00 0.00 +0.226 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 2.556 2.702 5.958 0.00 0.00 +0.000 A ATOM 5 C LIG 1 3.612 1.893 5.538 0.00 0.00 -0.000 A ATOM 6 C LIG 1 3.350 0.653 4.953 0.00 0.00 -0.002 A ATOM 7 C LIG 1 2.034 0.224 4.788 0.00 0.00 +0.007 A ATOM 8 C LIG 1 0.978 1.033 5.209 0.00 0.00 -0.002 A ATOM 9 C LIG 1 1.239 2.272 5.794 0.00 0.00 -0.000 A ENDBRANCH 1 7 BRANCH 3 10 ATOM 10 C LIG 1 1.943 -3.659 4.479 0.00 0.00 +0.291 C ATOM 11 O LIG 1 1.083 -4.532 4.395 0.00 0.00 -0.269 OA ATOM 12 N LIG 1 3.254 -3.829 4.101 0.00 0.00 -0.086 N ATOM 13 H LIG 1 3.602 -4.697 3.708 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 3.899 -3.054 4.220 0.00 0.00 +0.000 HD ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 997 REMARK Name = DCSD001111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.192 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.882 -1.036 -0.113 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.661 -0.919 0.551 0.00 0.00 -0.000 A ATOM 4 C LIG 1 0.620 -0.940 1.945 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.009 A ATOM 6 C LIG 1 3.021 -1.196 2.012 0.00 0.00 -0.002 A ATOM 7 C LIG 1 3.062 -1.175 0.618 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 O LIG 1 0.662 -0.288 4.617 0.00 0.00 -0.217 OA ATOM 9 H LIG 1 0.838 0.603 4.284 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 1 10 ATOM 10 C LIG 1 1.587 -2.524 4.728 0.00 0.00 +0.126 C BRANCH 10 11 ATOM 11 N LIG 1 1.548 -2.495 6.173 0.00 0.00 -0.213 NA ATOM 12 H LIG 1 0.777 -1.900 6.486 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 1.361 -3.833 6.726 0.00 0.00 +0.108 C ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 998 REMARK Name = DCSD001112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.760 -0.741 0.553 0.00 0.00 +0.019 C ATOM 2 C LIG 1 0.735 -0.773 0.766 0.00 0.00 +0.122 C ATOM 3 N LIG 1 1.141 0.386 -0.009 0.00 0.00 -0.267 N ATOM 4 C LIG 1 2.518 0.823 -0.142 0.00 0.00 +0.116 C ATOM 5 C LIG 1 0.069 1.031 -0.607 0.00 0.00 +0.264 C ATOM 6 O LIG 1 0.073 2.030 -1.308 0.00 0.00 -0.269 OA ATOM 7 C LIG 1 -1.157 0.281 -0.224 0.00 0.00 +0.117 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 -3.349 -3.557 2.377 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.375 -3.987 1.477 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.523 -3.060 0.876 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.645 -1.703 1.177 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -2.620 -1.274 2.077 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -3.472 -2.200 2.678 0.00 0.00 +0.000 A ENDBRANCH 1 11 BRANCH 2 14 ATOM 14 C LIG 1 1.111 -0.650 2.204 0.00 0.00 -0.000 A ATOM 15 C LIG 1 1.245 -1.795 2.990 0.00 0.00 -0.002 A ATOM 16 C LIG 1 1.597 -1.681 4.335 0.00 0.00 -0.000 A ATOM 17 C LIG 1 1.814 -0.422 4.894 0.00 0.00 +0.000 A ATOM 18 C LIG 1 1.680 0.723 4.109 0.00 0.00 -0.000 A ATOM 19 C LIG 1 1.329 0.609 2.764 0.00 0.00 -0.002 A ENDBRANCH 2 14 BRANCH 7 20 ATOM 20 N LIG 1 -2.373 0.689 -0.651 0.00 0.00 -0.232 N ATOM 21 H LIG 1 -2.500 1.664 -0.818 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 -3.446 -0.255 -0.857 0.00 0.00 +0.136 C ENDBRANCH 7 20 TORSDOF 3 ENDMDL MODEL 999 REMARK Name = DCSD001113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.100 4.111 0.00 0.00 +0.041 A ATOM 2 C LIG 1 1.775 -0.047 5.056 0.00 0.00 +0.042 A ATOM 3 C LIG 1 1.711 -0.643 6.294 0.00 0.00 +0.200 A ATOM 4 O LIG 1 1.655 -1.995 6.170 0.00 0.00 -0.446 OA ATOM 5 C LIG 1 1.683 -2.265 4.839 0.00 0.00 +0.180 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 1.884 -1.036 -0.113 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.845 -0.397 0.564 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.803 -0.418 1.958 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 10 C LIG 1 2.839 -1.718 1.999 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.881 -1.697 0.605 0.00 0.00 +0.000 A ENDBRANCH 1 9 BRANCH 2 12 ATOM 12 C LIG 1 1.846 1.373 4.861 0.00 0.00 +0.003 A ATOM 13 C LIG 1 3.086 2.008 4.803 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.155 3.388 4.614 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.983 4.133 4.482 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.743 3.498 4.540 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.674 2.118 4.729 0.00 0.00 +0.000 A ENDBRANCH 2 12 BRANCH 3 18 ATOM 18 C LIG 1 1.698 -0.107 7.615 0.00 0.00 +0.299 C ATOM 19 O LIG 1 1.728 1.134 7.823 0.00 0.00 -0.265 OA ATOM 20 N LIG 1 1.624 -1.011 8.698 0.00 0.00 -0.197 N ATOM 21 H LIG 1 1.537 -2.001 8.492 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 1.579 -0.623 10.089 0.00 0.00 +0.139 C ENDBRANCH 3 18 TORSDOF 3 ENDMDL MODEL 1000 REMARK Name = DCSD001114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.100 4.111 0.00 0.00 +0.041 A ATOM 2 C LIG 1 1.775 -0.047 5.056 0.00 0.00 +0.044 A ATOM 3 C LIG 1 1.711 -0.643 6.294 0.00 0.00 +0.221 A ATOM 4 O LIG 1 1.655 -1.995 6.170 0.00 0.00 -0.444 OA ATOM 5 C LIG 1 1.683 -2.265 4.839 0.00 0.00 +0.180 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 1.884 -1.036 -0.113 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.845 -0.397 0.564 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.803 -0.418 1.958 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 10 C LIG 1 2.839 -1.718 1.999 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.881 -1.697 0.605 0.00 0.00 +0.000 A ENDBRANCH 1 9 BRANCH 2 12 ATOM 12 C LIG 1 1.846 1.373 4.861 0.00 0.00 +0.003 A ATOM 13 C LIG 1 3.086 2.008 4.803 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.155 3.388 4.614 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.983 4.133 4.482 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.743 3.498 4.540 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.674 2.118 4.729 0.00 0.00 +0.000 A ENDBRANCH 2 12 BRANCH 3 18 ATOM 18 C LIG 1 1.698 -0.107 7.615 0.00 0.00 +0.376 C ATOM 19 O LIG 1 1.745 1.113 7.907 0.00 0.00 -0.241 OA BRANCH 18 20 ATOM 20 O LIG 1 1.623 -1.084 8.585 0.00 0.00 -0.439 OA ATOM 21 C LIG 1 1.601 -0.669 9.955 0.00 0.00 +0.256 C ENDBRANCH 18 20 ENDBRANCH 3 18 TORSDOF 4 ENDMDL MODEL 1001 REMARK Name = DCSD001115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.085 0.423 1.543 0.00 0.00 +0.143 C ATOM 2 CL LIG 1 1.103 0.989 3.247 0.00 0.00 -0.107 Cl ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 4.251 -2.418 0.879 0.00 0.00 +0.000 A ATOM 4 C LIG 1 3.895 -1.522 -0.129 0.00 0.00 -0.000 A ATOM 5 C LIG 1 2.869 -0.602 0.086 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.200 -0.577 1.310 0.00 0.00 -0.004 A ATOM 7 C LIG 1 2.556 -1.473 2.318 0.00 0.00 -0.003 A ATOM 8 C LIG 1 3.582 -2.393 2.103 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 -0.322 -0.067 1.154 0.00 0.00 +0.269 C BRANCH 9 10 ATOM 10 O LIG 1 -0.694 -1.204 1.918 0.00 0.00 -0.209 OA ATOM 11 H LIG 1 -1.605 -1.427 1.665 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 12 ATOM 12 C LIG 1 -0.414 -0.431 -0.318 0.00 0.00 +0.349 C ATOM 13 O LIG 1 -0.680 -1.549 -0.740 0.00 0.00 -0.247 OA BRANCH 12 14 ATOM 14 O LIG 1 -0.180 0.676 -1.082 0.00 0.00 -0.443 OA ATOM 15 C LIG 1 -0.260 0.477 -2.497 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1002 REMARK Name = DCSD001116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.144 0.278 -1.358 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -2.957 1.276 -1.305 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.173 -0.578 -0.854 0.00 0.00 +0.261 C ATOM 4 O LIG 1 -2.188 -1.804 -0.818 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -6.822 -0.775 -3.103 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -6.542 -1.149 -1.789 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -5.322 -0.799 -1.210 0.00 0.00 -0.007 A ATOM 8 C LIG 1 -5.051 -1.214 0.200 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -4.382 -0.076 -1.945 0.00 0.00 +0.065 A ATOM 10 C LIG 1 -4.663 0.297 -3.260 0.00 0.00 -0.007 A ATOM 11 C LIG 1 -3.676 1.071 -4.073 0.00 0.00 +0.032 C ATOM 12 C LIG 1 -5.883 -0.052 -3.839 0.00 0.00 -0.003 A ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 C LIG 1 -0.992 0.199 -0.309 0.00 0.00 +0.151 C ATOM 14 N LIG 1 -0.462 -0.628 0.771 0.00 0.00 -0.210 NA ATOM 15 H LIG 1 -0.248 -1.559 0.410 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 0.767 -0.053 1.323 0.00 0.00 +0.089 C ATOM 17 C LIG 1 1.841 0.110 0.249 0.00 0.00 +0.019 C ATOM 18 C LIG 1 1.329 0.935 -0.928 0.00 0.00 +0.003 C ATOM 19 C LIG 1 0.011 0.365 -1.446 0.00 0.00 +0.027 C ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 1003 REMARK Name = DCSD001117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.646 1.946 2.177 0.00 0.00 -0.179 N ATOM 2 H LIG 1 2.161 2.246 1.352 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.664 0.980 1.996 0.00 0.00 +0.260 C ATOM 4 O LIG 1 -0.071 0.481 2.841 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 2.768 3.810 5.775 0.00 0.00 -0.001 A ATOM 6 C LIG 1 2.877 2.425 5.644 0.00 0.00 -0.003 A ATOM 7 C LIG 1 2.505 1.807 4.450 0.00 0.00 -0.007 A ATOM 8 C LIG 1 2.633 0.322 4.340 0.00 0.00 +0.032 C ATOM 9 C LIG 1 2.024 2.573 3.388 0.00 0.00 +0.065 A ATOM 10 C LIG 1 1.916 3.958 3.520 0.00 0.00 -0.007 A ATOM 11 C LIG 1 1.405 4.805 2.400 0.00 0.00 +0.032 C ATOM 12 C LIG 1 2.288 4.576 4.713 0.00 0.00 -0.003 A ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 C LIG 1 0.570 0.569 0.557 0.00 0.00 +0.137 C ATOM 14 N LIG 1 0.108 -0.830 0.500 0.00 0.00 -0.267 NA ATOM 15 C LIG 1 -0.136 -1.249 -0.892 0.00 0.00 +0.072 C ATOM 16 C LIG 1 -1.154 -0.350 -1.591 0.00 0.00 +0.017 C ATOM 17 C LIG 1 -0.709 1.105 -1.558 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -0.415 1.528 -0.125 0.00 0.00 +0.025 C BRANCH 14 19 ATOM 19 C LIG 1 1.073 -1.753 1.112 0.00 0.00 +0.072 C BRANCH 19 20 ATOM 20 C LIG 1 0.426 -3.060 1.553 0.00 0.00 +0.017 C ATOM 21 C LIG 1 1.414 -4.014 2.209 0.00 0.00 +0.002 C ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 1004 REMARK Name = DCSD001118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.303 0.581 1.616 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -2.332 0.196 2.473 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.809 -1.102 2.380 0.00 0.00 +0.001 A ATOM 4 C LIG 1 -3.934 -1.718 3.141 0.00 0.00 +0.114 C ATOM 5 C LIG 1 -4.004 -3.130 2.568 0.00 0.00 +0.238 C ATOM 6 O LIG 1 -4.806 -3.971 2.951 0.00 0.00 -0.274 OA ATOM 7 N LIG 1 -2.972 -3.245 1.608 0.00 0.00 -0.236 N ATOM 8 C LIG 1 -2.274 -2.024 1.476 0.00 0.00 +0.055 A ATOM 9 C LIG 1 -1.277 -1.631 0.595 0.00 0.00 +0.015 A ATOM 10 C LIG 1 -0.785 -0.323 0.679 0.00 0.00 +0.001 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -2.676 -4.430 0.885 0.00 0.00 +0.079 A ATOM 12 C LIG 1 -3.640 -5.001 0.055 0.00 0.00 +0.072 A ATOM 13 CL LIG 1 -5.212 -4.304 -0.127 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -3.348 -6.165 -0.656 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -2.091 -6.758 -0.538 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.126 -6.186 0.292 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -1.418 -5.023 1.003 0.00 0.00 +0.072 A ATOM 18 CL LIG 1 -0.190 -4.354 2.018 0.00 0.00 -0.081 Cl ENDBRANCH 7 11 TORSDOF 1 ENDMDL MODEL 1005 REMARK Name = DCSD001119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.144 0.278 -1.358 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -2.957 1.276 -1.305 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.173 -0.578 -0.854 0.00 0.00 +0.261 C ATOM 4 O LIG 1 -2.188 -1.804 -0.818 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -6.822 -0.775 -3.103 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -6.542 -1.149 -1.789 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -5.322 -0.799 -1.210 0.00 0.00 -0.007 A ATOM 8 C LIG 1 -5.051 -1.214 0.200 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -4.382 -0.076 -1.945 0.00 0.00 +0.065 A ATOM 10 C LIG 1 -4.663 0.297 -3.260 0.00 0.00 -0.007 A ATOM 11 C LIG 1 -3.676 1.071 -4.073 0.00 0.00 +0.032 C ATOM 12 C LIG 1 -5.883 -0.052 -3.839 0.00 0.00 -0.003 A ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 C LIG 1 -0.992 0.199 -0.309 0.00 0.00 +0.151 C ATOM 14 N LIG 1 -0.462 -0.628 0.771 0.00 0.00 -0.210 NA ATOM 15 H LIG 1 -0.248 -1.559 0.410 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 0.767 -0.053 1.323 0.00 0.00 +0.089 C ATOM 17 C LIG 1 1.841 0.110 0.249 0.00 0.00 +0.019 C ATOM 18 C LIG 1 1.329 0.935 -0.928 0.00 0.00 +0.003 C ATOM 19 C LIG 1 0.011 0.365 -1.446 0.00 0.00 +0.027 C ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 1006 REMARK Name = DCSD001120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 4.287 -2.036 -1.180 0.00 0.00 -0.474 OA ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 4.114 -3.926 -5.880 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.830 -4.044 -5.346 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.554 -3.603 -4.041 0.00 0.00 +0.003 A ATOM 5 C LIG 1 3.593 -3.034 -3.268 0.00 0.00 +0.034 A ATOM 6 C LIG 1 3.316 -2.592 -1.964 0.00 0.00 +0.139 A ATOM 7 C LIG 1 2.033 -2.711 -1.430 0.00 0.00 +0.037 A ATOM 8 C LIG 1 1.011 -3.271 -2.190 0.00 0.00 +0.003 A ATOM 9 C LIG 1 4.879 -2.922 -3.822 0.00 0.00 +0.003 A ATOM 10 C LIG 1 1.268 -3.714 -3.488 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.136 -3.366 -5.119 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 C LIG 1 4.069 -0.702 -0.733 0.00 0.00 +0.661 C BRANCH 12 13 ATOM 13 C LIG 1 5.167 0.166 -1.300 0.00 0.00 +0.047 A ATOM 14 S LIG 1 4.772 1.404 -2.416 0.00 0.00 -0.087 S ATOM 15 C LIG 1 6.412 1.875 -2.558 0.00 0.00 +0.035 A ATOM 16 C LIG 1 7.241 1.104 -1.772 0.00 0.00 +0.007 A ATOM 17 C LIG 1 6.520 0.115 -1.044 0.00 0.00 +0.472 A ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 4.003 -0.696 0.805 0.00 0.00 -0.400 C BRANCH 18 19 ATOM 19 C LIG 1 3.686 0.663 1.426 0.00 0.00 -0.390 C BRANCH 19 20 ATOM 20 N LIG 1 2.401 1.143 0.977 0.00 0.00 -0.270 NA ATOM 21 C LIG 1 1.305 0.465 1.681 0.00 0.00 +0.090 C ATOM 22 C LIG 1 2.284 2.596 1.162 0.00 0.00 +0.090 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1007 REMARK Name = DCSD001121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.177 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.229 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.044 -2.231 -0.094 0.00 0.00 +0.007 C ATOM 8 C LIG 1 4.891 -3.147 0.426 0.00 0.00 +0.082 C BRANCH 8 9 ATOM 9 C LIG 1 5.995 -3.693 -0.396 0.00 0.00 +0.341 C ATOM 10 O LIG 1 6.232 -3.388 -1.554 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 6.680 -4.581 0.373 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 7.795 -5.214 -0.264 0.00 0.00 +0.209 C ATOM 13 C LIG 1 8.447 -6.167 0.715 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 4 14 ATOM 14 O LIG 1 1.769 -1.104 4.037 0.00 0.00 -0.468 OA ATOM 15 C LIG 1 2.866 -1.731 4.699 0.00 0.00 +0.253 C ENDBRANCH 4 14 BRANCH 5 16 ATOM 16 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.283 OA ATOM 17 H LIG 1 -0.923 0.446 1.958 0.00 0.00 +0.000 HD ENDBRANCH 5 16 TORSDOF 6 ENDMDL MODEL 1008 REMARK Name = DCSD001122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.883 -0.649 -0.055 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.902 -1.380 -1.396 0.00 0.00 -1.000 C ATOM 3 C LIG 1 -0.237 -2.401 -1.528 0.00 0.00 +0.000 C ATOM 4 C LIG 1 -0.304 -3.360 -0.326 0.00 0.00 -0.500 C ATOM 5 C LIG 1 -0.282 -2.618 1.016 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.872 -1.622 1.119 0.00 0.00 +0.000 C ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -1.505 -1.725 -1.712 0.00 0.00 +0.000 NA ATOM 8 H LIG 1 -1.502 -0.871 -2.219 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -2.332 -2.234 -1.507 0.00 0.00 -0.500 HD ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 N LIG 1 0.762 -4.337 -0.384 0.00 0.00 +0.000 NA ATOM 11 H LIG 1 1.021 -4.785 0.463 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.042 -4.659 -1.280 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 1009 REMARK Name = DCSD001123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.305 4.636 -0.893 0.00 0.00 +0.201 C ATOM 2 N LIG 1 -0.024 3.322 -1.115 0.00 0.00 -0.202 NA ATOM 3 C LIG 1 0.831 2.672 -0.402 0.00 0.00 +0.209 C ATOM 4 C LIG 1 1.774 3.554 0.335 0.00 0.00 +0.177 C ATOM 5 N LIG 1 1.302 4.886 -0.099 0.00 0.00 -0.216 NA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 3.199 3.442 -0.071 0.00 0.00 +0.305 C ATOM 7 O LIG 1 3.533 3.013 -1.173 0.00 0.00 -0.265 OA ATOM 8 N LIG 1 4.085 3.841 0.902 0.00 0.00 -0.082 N ATOM 9 H LIG 1 5.091 3.820 0.768 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.719 4.169 1.789 0.00 0.00 +0.000 HD ENDBRANCH 4 6 BRANCH 3 11 ATOM 11 N LIG 1 0.891 1.314 -0.298 0.00 0.00 -0.111 NA ATOM 12 N LIG 1 0.498 0.782 -1.354 0.00 0.00 -0.075 NA BRANCH 12 13 ATOM 13 N LIG 1 0.525 -0.587 -1.336 0.00 0.00 -0.211 N ATOM 14 C LIG 1 0.535 -1.232 -2.634 0.00 0.00 +0.136 C ATOM 15 C LIG 1 0.976 -1.345 -0.181 0.00 0.00 +0.136 C ENDBRANCH 12 13 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 1010 REMARK Name = DCSD001124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.562 -0.314 0.477 0.00 0.00 +0.221 A ATOM 2 N LIG 1 -0.681 0.433 0.095 0.00 0.00 -0.206 N ATOM 3 N LIG 1 -0.773 0.382 -1.282 0.00 0.00 -0.042 NA ATOM 4 N LIG 1 0.236 -0.281 -1.689 0.00 0.00 -0.022 NA ATOM 5 C LIG 1 -1.631 1.093 0.950 0.00 0.00 +0.158 C ATOM 6 N LIG 1 1.105 -0.739 -0.612 0.00 0.00 -0.101 NA ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 1.182 -0.575 2.060 0.00 0.00 -0.008 S ATOM 8 H LIG 1 2.270 -1.282 1.720 0.00 0.00 +0.000 HD ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 1011 REMARK Name = DCSD001125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.000 0.000 0.000 0.00 0.00 +0.000 NA ENDROOT TORSDOF 0 ENDMDL MODEL 1012 REMARK Name = DCSD001126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.004 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.234 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.234 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.044 -2.231 -0.094 0.00 0.00 +0.007 C ATOM 8 C LIG 1 4.037 -2.620 -1.389 0.00 0.00 +0.086 C BRANCH 8 9 ATOM 9 C LIG 1 5.264 -3.259 -2.058 0.00 0.00 +0.388 C ATOM 10 O LIG 1 5.151 -3.588 -3.272 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 6.263 -3.382 -1.289 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 4 12 ATOM 12 O LIG 1 1.769 -1.104 4.037 0.00 0.00 -0.283 OA ATOM 13 H LIG 1 2.558 -1.550 4.382 0.00 0.00 +0.000 HD ENDBRANCH 4 12 BRANCH 5 14 ATOM 14 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.283 OA ATOM 15 H LIG 1 -0.923 0.446 1.958 0.00 0.00 +0.000 HD ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 1013 REMARK Name = DCSD001127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.208 -2.424 -1.043 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.377 -1.225 -1.817 0.00 0.00 +0.000 C ATOM 3 C LIG 1 0.774 -0.633 -0.449 0.00 0.00 +0.000 C ATOM 4 C LIG 1 0.784 -2.079 0.088 0.00 0.00 +0.000 C ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.645 -2.296 -0.678 0.00 0.00 +0.000 C ATOM 6 O LIG 1 -1.937 -2.711 0.479 0.00 0.00 -0.500 OA ATOM 7 O LIG 1 -2.384 -1.791 -1.567 0.00 0.00 -0.500 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.003 -3.756 -1.684 0.00 0.00 +0.000 C ATOM 9 O LIG 1 -0.150 -3.768 -2.938 0.00 0.00 -0.500 OA ATOM 10 O LIG 1 0.289 -4.696 -0.893 0.00 0.00 -0.500 OA ENDBRANCH 1 8 TORSDOF 2 ENDMDL MODEL 1014 REMARK Name = DCSD001129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.014 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.014 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.074 -2.244 -0.111 0.00 0.00 +0.057 C BRANCH 7 8 ATOM 8 CA LIG 1 3.861 -3.727 -0.442 0.00 0.00 +0.199 C BRANCH 8 9 ATOM 9 N LIG 1 5.039 -4.236 -1.192 0.00 0.00 -0.120 NA ATOM 10 H1 LIG 1 5.197 -5.208 -1.161 0.00 0.00 +0.000 HD ATOM 11 H2 LIG 1 5.460 -3.615 -1.830 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 3.763 -4.686 0.752 0.00 0.00 +0.382 C ATOM 13 OXT LIG 1 2.736 -5.419 0.796 0.00 0.00 -0.244 OA ATOM 14 O LIG 1 4.735 -4.620 1.560 0.00 0.00 -0.244 OA ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 N LIG 1 -0.326 0.097 2.636 0.00 0.00 -0.305 N BRANCH 15 16 ATOM 16 C LIG 1 -0.759 -0.432 3.914 0.00 0.00 +0.108 C BRANCH 16 17 ATOM 17 C LIG 1 -1.264 -1.862 3.812 0.00 0.00 +0.116 C ATOM 18 CL LIG 1 -2.650 -1.982 2.701 0.00 0.00 -0.112 Cl ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -1.035 1.223 2.061 0.00 0.00 +0.108 C BRANCH 19 20 ATOM 20 C LIG 1 -0.154 2.451 1.909 0.00 0.00 +0.116 C ATOM 21 CL LIG 1 0.489 2.987 3.481 0.00 0.00 -0.112 Cl ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 5 15 TORSDOF 9 ENDMDL MODEL 1015 REMARK Name = DCSD001130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.002 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.067 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.016 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.740 -1.091 4.087 0.00 0.00 -0.211 N ATOM 8 H LIG 1 2.203 -1.891 4.505 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 1.165 -0.211 5.023 0.00 0.00 +0.091 A ATOM 10 C LIG 1 0.177 -0.668 5.894 0.00 0.00 +0.074 A ATOM 11 CL LIG 1 -0.376 -2.305 5.862 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -0.392 0.204 6.823 0.00 0.00 +0.013 A ATOM 13 C LIG 1 0.027 1.533 6.879 0.00 0.00 +0.002 A ATOM 14 C LIG 1 1.015 1.990 6.007 0.00 0.00 +0.013 A ATOM 15 C LIG 1 1.584 1.118 5.079 0.00 0.00 +0.074 A ATOM 16 CL LIG 1 2.806 1.731 4.021 0.00 0.00 -0.081 Cl ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 3 17 ATOM 17 C LIG 1 4.001 -2.296 2.748 0.00 0.00 +0.142 C BRANCH 17 18 ATOM 18 C LIG 1 3.691 -3.775 2.963 0.00 0.00 +0.369 C ATOM 19 O LIG 1 3.584 -4.132 4.171 0.00 0.00 -0.245 OA ATOM 20 O LIG 1 3.570 -4.458 1.907 0.00 0.00 -0.245 OA ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 4 ENDMDL MODEL 1016 REMARK Name = DCSD001131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.740 -1.091 4.087 0.00 0.00 +0.000 N ATOM 8 H LIG 1 2.203 -1.891 4.505 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 1.165 -0.211 5.023 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.177 -0.668 5.894 0.00 0.00 +0.000 A ATOM 11 CL LIG 1 -0.376 -2.305 5.862 0.00 0.00 +0.000 Cl ATOM 12 C LIG 1 -0.392 0.204 6.823 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.027 1.533 6.879 0.00 0.00 +0.000 A ATOM 14 C LIG 1 1.015 1.990 6.007 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.584 1.118 5.079 0.00 0.00 +0.000 A ATOM 16 CL LIG 1 2.806 1.731 4.021 0.00 0.00 +0.000 Cl ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 3 17 ATOM 17 C LIG 1 4.001 -2.296 2.748 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 3.691 -3.775 2.963 0.00 0.00 +0.000 C ATOM 19 O LIG 1 3.584 -4.132 4.171 0.00 0.00 -0.500 OA ATOM 20 O LIG 1 3.570 -4.458 1.907 0.00 0.00 -0.500 OA ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 4 ENDMDL MODEL 1017 REMARK Name = DCSD001132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.740 -1.091 4.087 0.00 0.00 +0.000 N ATOM 8 H LIG 1 2.203 -1.891 4.505 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 1.165 -0.211 5.023 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.177 -0.668 5.894 0.00 0.00 +0.000 A ATOM 11 CL LIG 1 -0.376 -2.305 5.862 0.00 0.00 +0.000 Cl ATOM 12 C LIG 1 -0.392 0.204 6.823 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.027 1.533 6.879 0.00 0.00 +0.000 A ATOM 14 C LIG 1 1.015 1.990 6.007 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.584 1.118 5.079 0.00 0.00 +0.000 A ATOM 16 CL LIG 1 2.806 1.731 4.021 0.00 0.00 +0.000 Cl ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 3 17 ATOM 17 C LIG 1 4.001 -2.296 2.748 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 3.691 -3.775 2.963 0.00 0.00 +0.000 C ATOM 19 O LIG 1 3.584 -4.132 4.171 0.00 0.00 -0.500 OA ATOM 20 O LIG 1 3.570 -4.458 1.907 0.00 0.00 -0.500 OA ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 4 ENDMDL MODEL 1018 REMARK Name = DCSD001133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.000 0.000 0.000 0.00 0.00 +0.000 NA ENDROOT TORSDOF 0 ENDMDL MODEL 1019 REMARK Name = DCSD001134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 4.287 -2.036 -1.180 0.00 0.00 -0.474 OA ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 4.114 -3.926 -5.880 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.830 -4.044 -5.346 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.554 -3.603 -4.041 0.00 0.00 +0.003 A ATOM 5 C LIG 1 3.593 -3.034 -3.268 0.00 0.00 +0.034 A ATOM 6 C LIG 1 3.316 -2.592 -1.964 0.00 0.00 +0.139 A ATOM 7 C LIG 1 2.033 -2.711 -1.430 0.00 0.00 +0.037 A ATOM 8 C LIG 1 1.011 -3.271 -2.190 0.00 0.00 +0.003 A ATOM 9 C LIG 1 4.879 -2.922 -3.822 0.00 0.00 +0.003 A ATOM 10 C LIG 1 1.268 -3.714 -3.488 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.136 -3.366 -5.119 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 C LIG 1 4.069 -0.702 -0.733 0.00 0.00 +0.196 C BRANCH 12 13 ATOM 13 C LIG 1 5.167 0.166 -1.300 0.00 0.00 +0.047 A ATOM 14 S LIG 1 4.772 1.404 -2.416 0.00 0.00 -0.087 S ATOM 15 C LIG 1 6.412 1.875 -2.558 0.00 0.00 +0.035 A ATOM 16 C LIG 1 7.241 1.104 -1.772 0.00 0.00 +0.007 A ATOM 17 C LIG 1 6.520 0.115 -1.044 0.00 0.00 +0.006 A ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 4.003 -0.696 0.805 0.00 0.00 +0.068 C BRANCH 18 19 ATOM 19 C LIG 1 3.686 0.663 1.426 0.00 0.00 +0.093 C BRANCH 19 20 ATOM 20 N LIG 1 2.401 1.143 0.977 0.00 0.00 -0.216 NA ATOM 21 H LIG 1 1.668 0.478 1.240 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 2.082 2.444 1.563 0.00 0.00 +0.107 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1020 REMARK Name = DCSD001135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.063 -2.155 -2.008 0.00 0.00 -0.256 N ATOM 2 C LIG 1 -3.056 -3.233 -1.881 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -1.431 -1.588 -0.883 0.00 0.00 +0.244 C ATOM 4 O LIG 1 -1.625 -1.911 0.291 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -1.369 -0.665 -5.915 0.00 0.00 -0.000 A ATOM 6 C LIG 1 -2.411 -0.141 -5.150 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -2.645 -0.627 -3.864 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -3.769 -0.047 -3.068 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -1.837 -1.637 -3.342 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -0.794 -2.160 -4.106 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -0.560 -1.675 -5.393 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 -0.386 -0.503 -1.165 0.00 0.00 +0.135 C ATOM 13 N LIG 1 0.704 -0.637 -0.173 0.00 0.00 -0.268 NA ATOM 14 C LIG 1 0.756 0.453 0.815 0.00 0.00 +0.058 C ATOM 15 C LIG 1 1.524 -0.051 2.000 0.00 0.00 +0.017 C ATOM 16 C LIG 1 -0.633 0.876 1.299 0.00 0.00 +0.016 C ATOM 17 C LIG 1 -1.515 1.368 0.156 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -1.016 0.897 -1.205 0.00 0.00 +0.025 C BRANCH 13 19 ATOM 19 C LIG 1 1.996 -0.815 -0.843 0.00 0.00 +0.072 C BRANCH 19 20 ATOM 20 C LIG 1 2.248 -2.265 -1.245 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 3.607 -2.461 -1.920 0.00 0.00 +0.001 C ATOM 22 C LIG 1 3.855 -3.923 -2.254 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 3 12 TORSDOF 5 ENDMDL MODEL 1021 REMARK Name = DCSD001136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.883 -0.649 -0.055 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.902 -1.380 -1.396 0.00 0.00 +0.021 C ATOM 3 C LIG 1 -0.237 -2.401 -1.528 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -0.304 -3.360 -0.326 0.00 0.00 +0.109 C ATOM 5 C LIG 1 -0.282 -2.618 1.016 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.872 -1.622 1.119 0.00 0.00 +0.002 C ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -1.505 -1.725 -1.712 0.00 0.00 -0.131 NA ATOM 8 H LIG 1 -1.502 -0.871 -2.219 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -2.332 -2.234 -1.507 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 N LIG 1 0.762 -4.337 -0.384 0.00 0.00 -0.131 NA ATOM 11 H LIG 1 1.021 -4.785 0.463 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.042 -4.659 -1.280 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 1022 REMARK Name = DCSD001137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.137 -0.803 1.117 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.469 -2.003 0.819 0.00 0.00 -0.020 A ATOM 3 C LIG 1 2.937 -2.849 -0.189 0.00 0.00 -0.003 A ATOM 4 C LIG 1 4.075 -2.469 -0.875 0.00 0.00 +0.015 A ATOM 5 C LIG 1 4.808 -3.142 -1.990 0.00 0.00 -0.000 C ATOM 6 C LIG 1 5.918 -2.115 -2.188 0.00 0.00 +0.095 C ATOM 7 N LIG 1 5.872 -1.081 -1.402 0.00 0.00 -0.244 NA ATOM 8 C LIG 1 4.743 -1.274 -0.584 0.00 0.00 +0.081 A ATOM 9 C LIG 1 4.285 -0.429 0.413 0.00 0.00 +0.019 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 1.245 -2.375 1.587 0.00 0.00 +0.052 C BRANCH 10 11 ATOM 11 C LIG 1 -0.021 -1.842 0.946 0.00 0.00 +0.147 C ATOM 12 N LIG 1 -0.472 -2.631 -0.156 0.00 0.00 -0.166 N ATOM 13 H LIG 1 0.136 -3.051 -0.852 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -1.846 -2.744 -0.147 0.00 0.00 +0.421 C ATOM 15 O LIG 1 -2.337 -2.180 1.004 0.00 0.00 -0.432 OA ATOM 16 O LIG 1 -2.546 -3.246 -1.015 0.00 0.00 -0.225 OA ATOM 17 C LIG 1 -1.226 -1.872 1.864 0.00 0.00 +0.232 C ENDBRANCH 10 11 ENDBRANCH 2 10 BRANCH 5 18 ATOM 18 C LIG 1 3.991 -3.310 -3.257 0.00 0.00 +0.045 C BRANCH 18 19 ATOM 19 C LIG 1 4.760 -4.016 -4.370 0.00 0.00 +0.077 C BRANCH 19 20 ATOM 20 N LIG 1 3.982 -4.152 -5.570 0.00 0.00 -0.270 NA ATOM 21 C LIG 1 4.841 -4.347 -6.748 0.00 0.00 +0.090 C ATOM 22 C LIG 1 3.029 -5.269 -5.467 0.00 0.00 +0.090 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 5 18 TORSDOF 5 ENDMDL MODEL 1023 REMARK Name = DCSD001138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.887 5.363 -0.346 0.00 0.00 +0.019 C ATOM 2 C LIG 1 -0.976 6.447 -0.857 0.00 0.00 +0.034 C ATOM 3 C LIG 1 -3.154 5.863 0.267 0.00 0.00 +0.228 C ATOM 4 O LIG 1 -3.389 7.065 0.367 0.00 0.00 -0.284 OA ATOM 5 C LIG 1 -4.134 4.872 0.765 0.00 0.00 +0.214 C ATOM 6 C LIG 1 -3.895 3.563 0.676 0.00 0.00 +0.214 C ATOM 7 C LIG 1 -2.642 3.053 0.077 0.00 0.00 +0.228 C ATOM 8 O LIG 1 -2.446 1.843 -0.003 0.00 0.00 -0.284 OA ATOM 9 C LIG 1 -1.640 4.042 -0.424 0.00 0.00 +0.019 C ENDROOT BRANCH 5 10 ATOM 10 O LIG 1 -5.303 5.345 1.327 0.00 0.00 -0.465 OA ATOM 11 C LIG 1 -6.331 5.506 0.379 0.00 0.00 +0.253 C ENDBRANCH 5 10 BRANCH 6 12 ATOM 12 O LIG 1 -4.812 2.640 1.141 0.00 0.00 -0.465 OA ATOM 13 C LIG 1 -4.602 2.303 2.491 0.00 0.00 +0.253 C ENDBRANCH 6 12 BRANCH 9 14 ATOM 14 C LIG 1 -0.395 3.431 -0.973 0.00 0.00 +0.029 C BRANCH 14 15 ATOM 15 C LIG 1 0.703 3.232 0.076 0.00 0.00 +0.005 C BRANCH 15 16 ATOM 16 C LIG 1 1.987 2.565 -0.434 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 3.116 2.422 0.591 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 4.337 1.673 0.051 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 C LIG 1 5.443 1.588 1.107 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 6.697 0.858 0.618 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 7.773 0.707 1.696 0.00 0.00 +0.003 C BRANCH 21 22 ATOM 22 C LIG 1 9.012 0.002 1.146 0.00 0.00 +0.035 C BRANCH 22 23 ATOM 23 C LIG 1 10.105 -0.116 2.199 0.00 0.00 +0.182 C BRANCH 23 24 ATOM 24 O LIG 1 11.230 -0.765 1.623 0.00 0.00 -0.220 OA ATOM 25 H LIG 1 11.906 -0.823 2.317 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 9 14 TORSDOF 13 ENDMDL MODEL 1024 REMARK Name = DCSD001139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.568 2.164 3.012 0.00 0.00 +0.178 A ATOM 2 C LIG 1 1.931 1.993 2.768 0.00 0.00 +0.161 A ATOM 3 C LIG 1 2.758 3.107 2.622 0.00 0.00 +0.030 A ATOM 4 C LIG 1 2.223 4.391 2.719 0.00 0.00 +0.083 A ATOM 5 C LIG 1 0.860 4.562 2.962 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.033 3.448 3.109 0.00 0.00 +0.101 A ENDROOT BRANCH 2 7 ATOM 7 S LIG 1 2.629 0.394 2.641 0.00 0.00 +0.097 S ATOM 8 O LIG 1 3.846 0.486 1.849 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 1.577 -0.533 2.251 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 3.053 0.098 4.269 0.00 0.00 +0.039 NA ATOM 11 H LIG 1 4.050 0.105 4.516 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.501 -0.593 4.792 0.00 0.00 +0.000 HD ENDBRANCH 7 10 ENDBRANCH 2 7 BRANCH 4 13 ATOM 13 C LIG 1 3.095 5.566 2.564 0.00 0.00 +0.388 C ATOM 14 O LIG 1 2.576 6.741 2.658 0.00 0.00 -0.241 OA ATOM 15 O LIG 1 4.350 5.381 2.340 0.00 0.00 -0.241 OA ENDBRANCH 4 13 BRANCH 6 16 ATOM 16 N LIG 1 -1.323 3.634 3.352 0.00 0.00 -0.234 N ATOM 17 H LIG 1 -1.949 2.858 3.151 0.00 0.00 +0.000 HD BRANCH 16 18 ATOM 18 C LIG 1 -1.886 4.851 3.869 0.00 0.00 +0.112 C BRANCH 18 19 ATOM 19 C LIG 1 -3.295 4.652 4.418 0.00 0.00 +0.023 C BRANCH 19 20 ATOM 20 C LIG 1 -3.909 5.952 4.945 0.00 0.00 +0.002 C ATOM 21 C LIG 1 -5.333 5.736 5.430 0.00 0.00 +0.000 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 22 ATOM 22 O LIG 1 -0.243 1.076 3.155 0.00 0.00 -0.451 OA BRANCH 22 26 ATOM 23 C LIG 1 -2.281 0.653 6.772 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -2.951 0.449 5.566 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -2.270 0.590 4.357 0.00 0.00 +0.037 A ATOM 26 C LIG 1 -0.918 0.935 4.354 0.00 0.00 +0.145 A ATOM 27 C LIG 1 -0.248 1.139 5.561 0.00 0.00 +0.037 A ATOM 28 C LIG 1 -0.930 0.998 6.770 0.00 0.00 +0.003 A ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 9 ENDMDL MODEL 1025 REMARK Name = DCSD001140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.036 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.183 C ATOM 8 O LIG 1 5.176 -2.232 0.432 0.00 0.00 -0.290 OA BRANCH 7 9 ATOM 9 C LIG 1 3.845 -2.832 -1.490 0.00 0.00 +0.119 C ATOM 10 BR LIG 1 4.987 -4.416 -1.617 0.00 0.00 -0.073 Br ATOM 11 C LIG 1 4.219 -1.856 -2.587 0.00 0.00 +0.021 C ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 1 12 ATOM 12 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.313 0.666 1.814 0.00 0.00 +0.232 C BRANCH 13 17 ATOM 14 C LIG 1 -4.306 2.339 4.392 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -3.223 3.117 3.984 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -2.250 2.573 3.146 0.00 0.00 -0.001 A ATOM 17 C LIG 1 -2.360 1.251 2.716 0.00 0.00 +0.021 A ATOM 18 C LIG 1 -3.444 0.472 3.124 0.00 0.00 -0.001 A ATOM 19 C LIG 1 -4.417 1.017 3.962 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 5 ENDMDL MODEL 1026 REMARK Name = DCSD001141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.846 -0.101 -1.769 0.00 0.00 +0.141 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.499 -0.554 -1.207 0.00 0.00 +0.087 C ATOM 3 N LIG 1 2.566 -1.988 -0.898 0.00 0.00 -0.219 NA ATOM 4 H LIG 1 3.300 -2.150 -0.208 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.296 -2.486 -0.370 0.00 0.00 +0.089 C ATOM 6 C LIG 1 0.890 -1.744 0.901 0.00 0.00 +0.019 C ATOM 7 C LIG 1 0.837 -0.238 0.668 0.00 0.00 +0.003 C ATOM 8 C LIG 1 2.140 0.255 0.047 0.00 0.00 +0.018 C ENDBRANCH 1 2 BRANCH 1 12 ATOM 9 C LIG 1 4.915 -2.310 -5.307 0.00 0.00 +0.000 A ATOM 10 C LIG 1 5.900 -1.943 -4.389 0.00 0.00 -0.000 A ATOM 11 C LIG 1 5.553 -1.227 -3.243 0.00 0.00 -0.004 A ATOM 12 C LIG 1 4.222 -0.879 -3.015 0.00 0.00 -0.011 A ATOM 13 C LIG 1 3.237 -1.246 -3.932 0.00 0.00 -0.004 A ATOM 14 C LIG 1 3.584 -1.962 -5.078 0.00 0.00 -0.000 A ENDBRANCH 1 12 BRANCH 1 15 ATOM 15 C LIG 1 3.929 1.403 -2.090 0.00 0.00 +0.370 C ATOM 16 O LIG 1 4.778 2.069 -1.435 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 3.131 1.795 -2.992 0.00 0.00 -0.245 OA ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 1027 REMARK Name = DCSD001142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.008 -0.988 0.438 0.00 0.00 +0.030 A ATOM 2 S LIG 1 -0.374 -2.358 -0.524 0.00 0.00 -0.091 S ATOM 3 C LIG 1 -0.181 -3.399 0.804 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -0.387 -4.875 0.722 0.00 0.00 +0.203 C ATOM 5 C LIG 1 0.149 -5.552 1.999 0.00 0.00 +0.078 C ATOM 6 N LIG 1 -0.251 -4.802 3.208 0.00 0.00 -0.259 NA ATOM 7 C LIG 1 0.386 -3.466 3.256 0.00 0.00 -0.034 C ATOM 8 C LIG 1 0.149 -2.736 1.968 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.253 -1.330 1.749 0.00 0.00 -0.016 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 1.230 2.040 -1.336 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.186 0.784 -0.731 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -0.007 0.317 -0.178 0.00 0.00 +0.017 A ATOM 13 C LIG 1 -1.156 1.107 -0.232 0.00 0.00 +0.058 A ATOM 14 CL LIG 1 -2.662 0.580 0.436 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 -1.111 2.363 -0.837 0.00 0.00 +0.011 A ATOM 16 C LIG 1 0.082 2.829 -1.389 0.00 0.00 +0.001 A ENDBRANCH 1 12 BRANCH 6 17 ATOM 17 C LIG 1 0.082 -5.558 4.415 0.00 0.00 +0.183 C BRANCH 17 18 ATOM 18 C LIG 1 -0.873 -6.697 4.686 0.00 0.00 +0.334 C ATOM 19 O LIG 1 -2.052 -6.654 4.352 0.00 0.00 -0.248 OA BRANCH 18 20 ATOM 20 O LIG 1 -0.271 -7.738 5.325 0.00 0.00 -0.443 OA ATOM 21 C LIG 1 -1.113 -8.858 5.618 0.00 0.00 +0.256 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 6 17 TORSDOF 4 ENDMDL MODEL 1028 REMARK Name = DCSD001143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 0.945 -3.563 -1.329 0.00 0.00 +0.000 A ATOM 2 C UNK A 0 1.326 -4.877 -1.059 0.00 0.00 +0.000 A ATOM 3 C UNK A 0 2.252 -5.141 -0.050 0.00 0.00 +0.000 A ATOM 4 C UNK A 0 2.797 -4.091 0.689 0.00 0.00 +0.000 A ATOM 5 C UNK A 0 2.415 -2.777 0.419 0.00 0.00 +0.000 A ATOM 6 C UNK A 0 1.489 -2.513 -0.590 0.00 0.00 +0.000 A ENDROOT BRANCH 2 7 ATOM 7 C UNK A 0 0.760 -5.973 -1.829 0.00 0.00 +0.000 C ATOM 8 O UNK A 0 -0.357 -5.857 -2.364 0.00 0.00 +0.000 OA ATOM 9 N GLU A 1 1.536 -7.131 -1.952 0.00 0.00 +0.000 N ATOM 10 H GLU A 1 2.467 -7.150 -1.549 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 CA GLU A 1 1.122 -8.294 -2.704 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C GLU A 1 1.639 -9.572 -2.018 0.00 0.00 +0.000 C ATOM 13 OXT GLU A 1 0.728 -10.327 -1.567 0.00 0.00 -0.500 OA ATOM 14 O GLU A 1 2.891 -9.721 -1.975 0.00 0.00 -0.500 OA ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 CB GLU A 1 1.553 -8.184 -4.173 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 CG GLU A 1 1.004 -9.303 -5.058 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 CD GLU A 1 -0.520 -9.461 -5.087 0.00 0.00 +0.000 C ATOM 18 OE2 GLU A 1 -1.157 -8.371 -5.021 0.00 0.00 -0.500 OA ATOM 19 OE1 GLU A 1 -0.959 -10.640 -5.186 0.00 0.00 -0.500 OA ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 20 ATOM 20 C UNK A 0 3.005 -1.640 1.218 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C UNK A 0 4.295 -1.070 0.601 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C UNK A 0 5.411 -2.033 0.551 0.00 0.00 +0.000 C ATOM 23 C UNK A 0 5.848 -2.883 -0.378 0.00 0.00 +0.000 C ATOM 24 C UNK A 0 5.407 -3.216 -1.734 0.00 0.00 +0.000 C ATOM 25 O UNK A 0 4.441 -2.674 -2.255 0.00 0.00 +0.000 OA ATOM 26 N UNK A 0 6.184 -4.183 -2.341 0.00 0.00 +0.000 NA ATOM 27 C UNK A 0 7.221 -4.758 -1.770 0.00 0.00 +0.000 C ATOM 28 N UNK A 0 7.671 -4.470 -0.485 0.00 0.00 +0.000 NA ATOM 29 C UNK A 0 7.009 -3.578 0.161 0.00 0.00 +0.000 C ATOM 30 N UNK A 0 7.266 -3.138 1.429 0.00 0.00 +0.000 NA ATOM 31 C UNK A 0 6.350 -2.251 1.654 0.00 0.00 +0.000 C BRANCH 27 32 ATOM 32 N UNK A 0 7.920 -5.711 -2.473 0.00 0.00 +0.000 N ATOM 33 H UNK A 0 7.615 -5.930 -3.390 0.00 0.00 +0.000 HD ATOM 34 H UNK A 0 8.699 -6.137 -2.032 0.00 0.00 +0.000 HD ENDBRANCH 27 32 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 5 20 TORSDOF 10 ENDMDL MODEL 1029 REMARK Name = DCSD001145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.011 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.057 A ATOM 4 CL LIG 1 4.157 -2.385 2.891 0.00 0.00 -0.082 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.010 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.020 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.001 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.276 C BRANCH 8 9 ATOM 9 C LIG 1 -1.079 -0.927 3.547 0.00 0.00 +0.399 C ATOM 10 O LIG 1 -1.046 -2.101 3.075 0.00 0.00 -0.242 OA ATOM 11 O LIG 1 -1.590 -0.515 4.627 0.00 0.00 -0.242 OA ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 O LIG 1 0.040 1.212 3.508 0.00 0.00 -0.206 OA ATOM 13 H LIG 1 0.667 0.834 4.140 0.00 0.00 +0.000 HD ENDBRANCH 8 12 ENDBRANCH 6 8 TORSDOF 3 ENDMDL MODEL 1030 REMARK Name = DCSD001146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.456 -1.416 -2.573 0.00 0.00 +0.107 C ATOM 2 C LIG 1 -2.070 -1.399 -1.173 0.00 0.00 +0.022 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -0.238 -0.632 -2.572 0.00 0.00 -0.216 NA ATOM 4 H LIG 1 -0.370 0.208 -2.004 0.00 0.00 +0.000 HD BRANCH 3 5 ATOM 5 C LIG 1 0.135 -0.233 -3.925 0.00 0.00 +0.093 C BRANCH 5 6 ATOM 6 C LIG 1 1.107 0.945 -3.941 0.00 0.00 +0.045 C BRANCH 6 8 ATOM 7 C LIG 1 2.581 0.818 -5.976 0.00 0.00 -0.001 A ATOM 8 C LIG 1 1.477 1.383 -5.337 0.00 0.00 -0.021 A ATOM 9 C LIG 1 0.717 2.354 -5.988 0.00 0.00 -0.001 A ATOM 10 C LIG 1 1.060 2.760 -7.278 0.00 0.00 +0.042 A ATOM 11 C LIG 1 2.163 2.194 -7.917 0.00 0.00 +0.196 A ATOM 12 C LIG 1 2.924 1.223 -7.266 0.00 0.00 +0.042 A BRANCH 11 13 ATOM 13 O LIG 1 2.498 2.591 -9.175 0.00 0.00 -0.287 OA ATOM 14 H LIG 1 1.879 3.268 -9.490 0.00 0.00 +0.000 HD ENDBRANCH 11 13 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 C LIG 1 -1.164 -2.831 -3.115 0.00 0.00 +0.190 C BRANCH 15 16 ATOM 16 C LIG 1 -2.416 -3.672 -3.256 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -2.859 -4.449 -2.185 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -4.012 -5.223 -2.314 0.00 0.00 +0.042 A ATOM 19 C LIG 1 -4.723 -5.220 -3.514 0.00 0.00 +0.196 A ATOM 20 C LIG 1 -4.280 -4.443 -4.585 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.127 -3.669 -4.456 0.00 0.00 +0.002 A BRANCH 19 22 ATOM 22 O LIG 1 -5.849 -5.974 -3.640 0.00 0.00 -0.287 OA ATOM 23 H LIG 1 -6.026 -6.455 -2.816 0.00 0.00 +0.000 HD ENDBRANCH 19 22 ENDBRANCH 15 16 BRANCH 15 24 ATOM 24 O LIG 1 -0.205 -3.498 -2.294 0.00 0.00 -0.217 OA ATOM 25 H LIG 1 0.566 -2.914 -2.243 0.00 0.00 +0.000 HD ENDBRANCH 15 24 ENDBRANCH 1 15 TORSDOF 9 ENDMDL MODEL 1031 REMARK Name = DCSD001147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.247 1.214 0.419 0.00 0.00 -0.106 N ATOM 2 H LIG 1 -2.401 1.709 -0.461 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.301 1.034 1.319 0.00 0.00 +0.283 C ATOM 4 O LIG 1 -3.148 0.440 2.389 0.00 0.00 -0.267 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 1.064 -1.948 -1.721 0.00 0.00 -0.000 A ATOM 6 C LIG 1 1.719 -1.022 -0.908 0.00 0.00 -0.003 A ATOM 7 C LIG 1 0.948 -0.170 -0.138 0.00 0.00 -0.006 A ATOM 8 C LIG 1 1.399 0.886 0.820 0.00 0.00 +0.049 C ATOM 9 C LIG 1 0.072 1.643 1.098 0.00 0.00 +0.099 C ATOM 10 N LIG 1 -1.008 0.722 0.726 0.00 0.00 -0.219 N ATOM 11 C LIG 1 -0.052 2.060 2.556 0.00 0.00 +0.024 C ATOM 12 C LIG 1 -0.451 -0.226 -0.152 0.00 0.00 +0.063 A ATOM 13 C LIG 1 -1.105 -1.148 -0.956 0.00 0.00 +0.016 A ATOM 14 C LIG 1 -0.338 -2.010 -1.745 0.00 0.00 +0.001 A ENDBRANCH 1 10 BRANCH 3 15 ATOM 15 C LIG 1 -4.593 1.618 0.927 0.00 0.00 +0.058 A ATOM 16 C LIG 1 -4.899 1.791 -0.423 0.00 0.00 +0.025 A ATOM 17 C LIG 1 -6.125 2.343 -0.794 0.00 0.00 +0.136 A ATOM 18 C LIG 1 -7.045 2.722 0.184 0.00 0.00 +0.076 A ATOM 19 CL LIG 1 -8.575 3.409 -0.222 0.00 0.00 -0.081 Cl ATOM 20 C LIG 1 -6.737 2.549 1.534 0.00 0.00 +0.013 A ATOM 21 C LIG 1 -5.511 1.997 1.905 0.00 0.00 +0.006 A BRANCH 17 22 ATOM 22 S LIG 1 -6.457 2.535 -2.504 0.00 0.00 +0.094 S ATOM 23 O LIG 1 -7.899 2.559 -2.689 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 -5.645 1.575 -3.234 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 N LIG 1 -5.839 4.104 -2.774 0.00 0.00 +0.039 NA ATOM 26 H LIG 1 -6.511 4.863 -2.941 0.00 0.00 +0.000 HD ATOM 27 H LIG 1 -4.970 4.192 -3.315 0.00 0.00 +0.000 HD ENDBRANCH 22 25 ENDBRANCH 17 22 ENDBRANCH 3 15 TORSDOF 4 ENDMDL MODEL 1032 REMARK Name = DCSD001148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.032 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.078 A ATOM 3 CL LIG 1 4.232 -2.330 -0.273 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.137 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.143 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.109 A ENDROOT BRANCH 4 8 ATOM 8 S LIG 1 4.149 -2.386 2.960 0.00 0.00 +0.094 S ATOM 9 O LIG 1 4.135 -1.776 4.280 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 5.370 -2.385 2.170 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 N LIG 1 3.570 -3.987 3.085 0.00 0.00 +0.039 NA ATOM 12 H LIG 1 3.216 -4.301 3.997 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 4.060 -4.719 2.556 0.00 0.00 +0.000 HD ENDBRANCH 8 11 ENDBRANCH 4 8 BRANCH 6 14 ATOM 14 S LIG 1 -0.572 0.226 2.837 0.00 0.00 +0.095 S ATOM 15 O LIG 1 -0.653 -0.416 4.140 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 -1.734 0.246 1.962 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 N LIG 1 -0.006 1.824 3.044 0.00 0.00 +0.039 NA ATOM 18 H LIG 1 0.282 2.114 3.986 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 -0.458 2.569 2.500 0.00 0.00 +0.000 HD ENDBRANCH 14 17 ENDBRANCH 6 14 BRANCH 7 20 ATOM 20 N LIG 1 -0.231 0.132 -0.191 0.00 0.00 -0.127 N ATOM 21 H LIG 1 -0.980 0.585 0.290 0.00 0.00 +0.000 HD ATOM 22 H LIG 1 -0.148 0.173 -1.185 0.00 0.00 +0.000 HD ENDBRANCH 7 20 TORSDOF 5 ENDMDL MODEL 1033 REMARK Name = DCSD001149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.052 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.136 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.076 A ATOM 6 CL LIG 1 -0.593 0.239 2.741 0.00 0.00 -0.081 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.046 -2.226 -0.095 0.00 0.00 +0.254 C ATOM 9 CL LIG 1 5.382 -2.991 0.785 0.00 0.00 -0.038 Cl ATOM 10 O LIG 1 4.066 -2.195 -1.343 0.00 0.00 -0.274 OA ENDBRANCH 2 8 BRANCH 4 11 ATOM 11 S LIG 1 1.800 -1.134 4.428 0.00 0.00 +0.094 S ATOM 12 O LIG 1 0.970 -0.045 4.918 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 3.178 -1.258 4.876 0.00 0.00 -0.150 OA BRANCH 11 14 ATOM 14 N LIG 1 0.991 -2.612 4.700 0.00 0.00 +0.039 NA ATOM 15 H LIG 1 0.035 -2.575 5.075 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 1.543 -3.406 5.048 0.00 0.00 +0.000 HD ENDBRANCH 11 14 ENDBRANCH 4 11 TORSDOF 3 ENDMDL MODEL 1034 REMARK Name = DCSD001150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.083 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.302 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.145 A ATOM 4 CL LIG 1 4.169 -2.392 2.897 0.00 0.00 -0.074 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.142 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.028 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.087 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.002 -2.205 -0.120 0.00 0.00 +0.082 N ATOM 9 O LIG 1 3.929 -3.408 -0.460 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 4.991 -1.488 -0.398 0.00 0.00 -0.576 OA ENDBRANCH 2 8 BRANCH 5 11 ATOM 11 S LIG 1 1.682 -1.071 4.425 0.00 0.00 +0.095 S ATOM 12 O LIG 1 2.754 -0.239 4.949 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 1.540 -2.446 4.875 0.00 0.00 -0.150 OA BRANCH 11 14 ATOM 14 N LIG 1 0.196 -0.258 4.641 0.00 0.00 +0.039 NA ATOM 15 H LIG 1 0.221 0.700 5.012 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -0.610 -0.807 4.963 0.00 0.00 +0.000 HD ENDBRANCH 11 14 ENDBRANCH 5 11 BRANCH 7 17 ATOM 17 C LIG 1 -0.287 0.163 -0.200 0.00 0.00 +0.388 C ATOM 18 O LIG 1 -0.224 0.168 -1.486 0.00 0.00 -0.240 OA ATOM 19 O LIG 1 -1.272 0.685 0.446 0.00 0.00 -0.240 OA ENDBRANCH 7 17 TORSDOF 4 ENDMDL MODEL 1035 REMARK Name = DCSD001151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.083 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.302 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.145 A ATOM 4 CL LIG 1 4.169 -2.392 2.897 0.00 0.00 -0.074 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.028 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.087 A ENDROOT BRANCH 5 8 ATOM 8 S LIG 1 1.682 -1.071 4.425 0.00 0.00 +0.082 S ATOM 9 CL LIG 1 3.157 0.245 4.951 0.00 0.00 +0.060 Cl ATOM 10 O LIG 1 0.445 -0.437 4.832 0.00 0.00 -0.153 OA ATOM 11 O LIG 1 2.094 -2.365 4.928 0.00 0.00 -0.153 OA ENDBRANCH 5 8 BRANCH 2 12 ATOM 12 N LIG 1 4.002 -2.205 -0.120 0.00 0.00 +0.082 N ATOM 13 O LIG 1 3.929 -3.408 -0.460 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 4.991 -1.488 -0.398 0.00 0.00 -0.576 OA ENDBRANCH 2 12 BRANCH 7 15 ATOM 15 C LIG 1 -0.287 0.163 -0.200 0.00 0.00 +0.388 C ATOM 16 O LIG 1 -0.224 0.168 -1.486 0.00 0.00 -0.240 OA ATOM 17 O LIG 1 -1.272 0.685 0.446 0.00 0.00 -0.240 OA ENDBRANCH 7 15 TORSDOF 3 ENDMDL MODEL 1036 REMARK Name = DCSD001152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.078 -0.392 -3.212 0.00 0.00 +0.043 A ATOM 2 C LIG 1 1.007 0.097 -1.907 0.00 0.00 +0.172 A ATOM 3 C LIG 1 0.041 -0.393 -1.013 0.00 0.00 +0.172 A ATOM 4 C LIG 1 -0.870 -1.378 -1.411 0.00 0.00 +0.036 A ATOM 5 C LIG 1 -0.798 -1.862 -2.707 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -1.663 -2.906 -3.336 0.00 0.00 +0.035 C ATOM 7 C LIG 1 -1.122 -3.028 -4.771 0.00 0.00 +0.074 C ATOM 8 C LIG 1 0.016 -2.040 -4.854 0.00 0.00 +0.173 C ATOM 9 O LIG 1 0.714 -1.824 -5.828 0.00 0.00 -0.291 OA ATOM 10 C LIG 1 0.166 -1.365 -3.575 0.00 0.00 +0.034 A ENDROOT BRANCH 2 11 ATOM 11 O LIG 1 1.889 1.056 -1.506 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 2.841 1.504 -2.469 0.00 0.00 +0.253 C ENDBRANCH 2 11 BRANCH 3 13 ATOM 13 O LIG 1 -0.021 0.092 0.261 0.00 0.00 -0.468 OA ATOM 14 C LIG 1 0.759 -0.581 1.246 0.00 0.00 +0.253 C ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 1037 REMARK Name = DCSD001153 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.138 -6.995 -4.829 0.00 0.00 +0.036 A ATOM 2 C LIG 1 -4.374 -6.880 -5.465 0.00 0.00 +0.175 A ATOM 3 C LIG 1 -5.337 -6.003 -4.966 0.00 0.00 +0.211 A ATOM 4 C LIG 1 -5.063 -5.240 -3.831 0.00 0.00 +0.235 A ATOM 5 C LIG 1 -3.827 -5.354 -3.195 0.00 0.00 +0.073 A ATOM 6 C LIG 1 -2.864 -6.232 -3.694 0.00 0.00 -0.013 A ATOM 7 C LIG 1 -1.531 -6.375 -3.034 0.00 0.00 +0.031 C ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 -4.628 -7.631 -6.573 0.00 0.00 -0.468 OA ATOM 9 C LIG 1 -5.213 -8.916 -6.365 0.00 0.00 +0.253 C ENDBRANCH 2 8 BRANCH 3 10 ATOM 10 O LIG 1 -6.545 -5.893 -5.589 0.00 0.00 -0.465 OA ATOM 11 C LIG 1 -6.654 -4.913 -6.619 0.00 0.00 +0.253 C ENDBRANCH 3 10 BRANCH 4 12 ATOM 12 O LIG 1 -6.010 -4.384 -3.349 0.00 0.00 -0.283 OA ATOM 13 H LIG 1 -5.677 -3.927 -2.562 0.00 0.00 +0.000 HD ENDBRANCH 4 12 BRANCH 5 14 ATOM 14 C LIG 1 -3.539 -4.535 -1.980 0.00 0.00 +0.176 C ATOM 15 O LIG 1 -3.814 -4.989 -0.872 0.00 0.00 -0.291 OA BRANCH 14 16 ATOM 16 C LIG 1 -2.911 -3.161 -2.158 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 -2.045 -2.761 -0.962 0.00 0.00 +0.008 C BRANCH 17 18 ATOM 18 C LIG 1 -1.394 -1.395 -1.178 0.00 0.00 +0.001 C BRANCH 18 19 ATOM 19 C LIG 1 -0.502 -1.010 0.003 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 0.175 0.342 -0.229 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 1.041 0.744 0.966 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C LIG 1 1.744 2.080 0.719 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 2.579 2.501 1.932 0.00 0.00 +0.035 C BRANCH 23 24 ATOM 24 C LIG 1 3.316 3.814 1.696 0.00 0.00 +0.182 C BRANCH 24 25 ATOM 25 O LIG 1 4.064 4.163 2.852 0.00 0.00 -0.220 OA ATOM 26 H LIG 1 4.513 5.001 2.653 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 14 TORSDOF 14 ENDMDL MODEL 1038 REMARK Name = DCSD001154 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.144 1.589 -2.042 0.00 0.00 -0.030 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 5.265 -0.642 -4.247 0.00 0.00 -0.243 A ATOM 3 C LIG 1 4.565 -0.138 -3.151 0.00 0.00 -0.244 A ATOM 4 C LIG 1 3.889 1.077 -3.253 0.00 0.00 +0.016 A ATOM 5 C LIG 1 3.913 1.790 -4.452 0.00 0.00 +0.056 A ATOM 6 CL LIG 1 3.089 3.297 -4.617 0.00 0.00 -0.083 Cl ATOM 7 C LIG 1 4.613 1.287 -5.549 0.00 0.00 +0.409 A ATOM 8 C LIG 1 5.289 0.071 -5.446 0.00 0.00 -0.242 A ENDBRANCH 1 4 BRANCH 1 9 ATOM 9 N LIG 1 4.050 1.870 -0.956 0.00 0.00 -0.116 NA ATOM 10 H LIG 1 4.959 2.246 -1.164 0.00 0.00 +0.295 HD ATOM 11 H LIG 1 3.693 1.881 -0.015 0.00 0.00 +0.295 HD ENDBRANCH 1 9 BRANCH 1 12 ATOM 12 C LIG 1 2.019 0.649 -1.629 0.00 0.00 +0.339 C ATOM 13 O LIG 1 1.972 0.109 -0.528 0.00 0.00 -0.248 OA BRANCH 12 14 ATOM 14 O LIG 1 1.121 0.456 -2.636 0.00 0.00 -0.443 OA ATOM 15 C LIG 1 0.052 -0.452 -2.350 0.00 0.00 +0.239 C ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 1039 REMARK Name = DCSD001155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.064 -1.948 -1.721 0.00 0.00 -0.000 A ATOM 2 C LIG 1 1.719 -1.022 -0.908 0.00 0.00 -0.003 A ATOM 3 C LIG 1 0.948 -0.170 -0.138 0.00 0.00 -0.006 A ATOM 4 C LIG 1 1.399 0.886 0.820 0.00 0.00 +0.049 C ATOM 5 C LIG 1 0.072 1.643 1.098 0.00 0.00 +0.097 C ATOM 6 N LIG 1 -1.008 0.722 0.726 0.00 0.00 -0.222 N ATOM 7 C LIG 1 -0.052 2.060 2.556 0.00 0.00 +0.024 C ATOM 8 C LIG 1 -0.451 -0.226 -0.152 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.105 -1.148 -0.956 0.00 0.00 +0.016 A ATOM 10 C LIG 1 -0.338 -2.010 -1.745 0.00 0.00 +0.001 A ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 -2.247 1.214 0.419 0.00 0.00 -0.016 NA ATOM 12 H LIG 1 -2.249 1.655 -0.513 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -2.941 0.454 0.343 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 1040 REMARK Name = DCSD001156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.279 -2.112 -1.282 0.00 0.00 +0.002 A ATOM 2 C LIG 1 1.274 -1.314 -0.704 0.00 0.00 +0.023 A ATOM 3 C LIG 1 0.876 -0.174 -0.033 0.00 0.00 +0.124 A ATOM 4 N LIG 1 1.670 0.788 0.629 0.00 0.00 -0.127 NA ATOM 5 N LIG 1 0.880 1.674 1.110 0.00 0.00 -0.036 NA ATOM 6 N LIG 1 -0.445 1.306 0.770 0.00 0.00 -0.083 N ATOM 7 C LIG 1 -0.465 0.142 0.049 0.00 0.00 +0.131 A ATOM 8 C LIG 1 -1.478 -0.608 -0.501 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -1.084 -1.762 -1.181 0.00 0.00 +0.002 A ENDROOT BRANCH 6 10 ATOM 10 O LIG 1 -1.527 2.031 1.127 0.00 0.00 -0.059 OA ATOM 11 H LIG 1 -1.109 2.763 1.615 0.00 0.00 +0.000 HD ENDBRANCH 6 10 TORSDOF 1 ENDMDL MODEL 1041 REMARK Name = DCSD001159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.038 C ATOM 2 C LIG 1 4.908 -3.124 0.890 0.00 0.00 +0.009 C ATOM 3 C LIG 1 3.695 -3.256 -1.263 0.00 0.00 +0.009 C ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 3.147 -0.725 1.644 0.00 0.00 -0.001 A ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.019 A ATOM 6 C LIG 1 1.616 -1.965 0.246 0.00 0.00 -0.001 A ATOM 7 C LIG 1 0.537 -1.393 0.919 0.00 0.00 +0.037 A ATOM 8 C LIG 1 0.763 -0.486 1.955 0.00 0.00 +0.145 A ATOM 9 C LIG 1 2.068 -0.152 2.318 0.00 0.00 +0.037 A BRANCH 8 10 ATOM 10 O LIG 1 -0.290 0.071 2.614 0.00 0.00 -0.454 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.247 1.434 2.858 0.00 0.00 +0.145 A ATOM 12 C LIG 1 -0.597 1.928 4.115 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -0.554 3.300 4.361 0.00 0.00 +0.021 A ATOM 14 C LIG 1 -0.162 4.178 3.350 0.00 0.00 +0.089 A ATOM 15 C LIG 1 0.187 3.684 2.094 0.00 0.00 +0.021 A ATOM 16 C LIG 1 0.144 2.312 1.847 0.00 0.00 +0.039 A BRANCH 14 17 ATOM 17 N LIG 1 -0.119 5.566 3.599 0.00 0.00 -0.128 N ATOM 18 H LIG 1 -0.326 5.903 4.517 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 0.208 6.180 2.881 0.00 0.00 +0.000 HD ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 C LIG 1 4.993 -1.165 -0.812 0.00 0.00 -0.019 A ATOM 21 C LIG 1 6.338 -1.059 -0.458 0.00 0.00 -0.001 A ATOM 22 C LIG 1 7.149 -0.107 -1.076 0.00 0.00 +0.037 A ATOM 23 C LIG 1 6.615 0.738 -2.049 0.00 0.00 +0.145 A ATOM 24 C LIG 1 5.270 0.631 -2.403 0.00 0.00 +0.037 A ATOM 25 C LIG 1 4.459 -0.320 -1.785 0.00 0.00 -0.001 A BRANCH 23 26 ATOM 26 O LIG 1 7.406 1.665 -2.654 0.00 0.00 -0.454 OA BRANCH 26 27 ATOM 27 C LIG 1 6.899 2.945 -2.803 0.00 0.00 +0.145 A ATOM 28 C LIG 1 7.043 3.616 -4.017 0.00 0.00 +0.039 A ATOM 29 C LIG 1 6.532 4.905 -4.167 0.00 0.00 +0.021 A ATOM 30 C LIG 1 5.877 5.524 -3.103 0.00 0.00 +0.089 A ATOM 31 C LIG 1 5.733 4.853 -1.888 0.00 0.00 +0.021 A ATOM 32 C LIG 1 6.244 3.564 -1.738 0.00 0.00 +0.039 A BRANCH 30 33 ATOM 33 N LIG 1 5.361 6.827 -3.254 0.00 0.00 -0.128 N ATOM 34 H LIG 1 5.429 7.279 -4.144 0.00 0.00 +0.000 HD ATOM 35 H LIG 1 4.852 7.242 -2.499 0.00 0.00 +0.000 HD ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 20 TORSDOF 8 ENDMDL MODEL 1042 REMARK Name = DCSD001160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.019 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.106 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.112 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.098 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.008 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.939 -2.260 2.711 0.00 0.00 -0.127 N ATOM 8 H LIG 1 3.887 -2.318 3.706 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.673 -2.704 2.199 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 N LIG 1 1.755 -1.100 4.090 0.00 0.00 -0.126 N ATOM 11 H LIG 1 2.525 -1.486 4.592 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.000 -0.644 4.556 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 5 13 ATOM 13 C LIG 1 -0.390 0.129 2.640 0.00 0.00 +0.389 C ATOM 14 O LIG 1 -0.328 1.373 2.959 0.00 0.00 -0.240 OA ATOM 15 O LIG 1 -1.417 -0.604 2.893 0.00 0.00 -0.240 OA ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 1043 REMARK Name = DCSD001161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.022 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.055 A ATOM 3 BR LIG 1 -0.169 0.308 -0.718 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.149 A ATOM 7 CL LIG 1 0.925 -2.281 4.951 0.00 0.00 -0.060 Cl ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.087 A ATOM 9 CL LIG 1 3.096 -0.175 3.724 0.00 0.00 -0.080 Cl ENDROOT TORSDOF 0 ENDMDL MODEL 1044 REMARK Name = DCSD001162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.799 4.327 3.100 0.00 0.00 -0.001 A ATOM 2 C LIG 1 -1.614 3.663 2.182 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.052 3.071 1.051 0.00 0.00 -0.002 A ATOM 4 C LIG 1 0.325 3.142 0.838 0.00 0.00 +0.001 A ATOM 5 C LIG 1 1.139 3.806 1.755 0.00 0.00 -0.002 A ATOM 6 C LIG 1 0.578 4.398 2.886 0.00 0.00 -0.000 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -2.365 6.895 5.297 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.799 6.269 4.187 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -1.381 4.941 4.273 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -1.530 4.239 5.469 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -2.096 4.865 6.580 0.00 0.00 -0.007 A ATOM 12 C LIG 1 -2.514 6.194 6.494 0.00 0.00 -0.001 A BRANCH 10 13 ATOM 13 C LIG 1 -1.110 2.860 5.598 0.00 0.00 +0.044 A ATOM 14 N LIG 1 -1.702 1.968 6.434 0.00 0.00 -0.289 N ATOM 15 H LIG 1 -2.482 2.082 7.072 0.00 0.00 +0.000 HD ATOM 16 N LIG 1 -1.093 0.778 6.333 0.00 0.00 -0.218 NA ATOM 17 N LIG 1 -0.135 0.959 5.433 0.00 0.00 -0.218 NA ATOM 18 N LIG 1 -0.132 2.254 4.966 0.00 0.00 -0.289 NA ENDBRANCH 10 13 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 0.928 2.506 -0.378 0.00 0.00 +0.137 C BRANCH 19 20 ATOM 20 N LIG 1 0.959 1.062 -0.193 0.00 0.00 -0.277 N ATOM 21 C LIG 1 1.509 0.321 0.707 0.00 0.00 +0.301 C ATOM 22 N LIG 1 1.361 -1.044 0.616 0.00 0.00 -0.194 NA ATOM 23 C LIG 1 0.659 -1.151 -0.431 0.00 0.00 +0.102 C ATOM 24 C LIG 1 0.234 -2.308 -0.959 0.00 0.00 +0.021 C ATOM 25 C LIG 1 -0.569 -2.259 -2.173 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -0.874 -1.078 -2.748 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -0.407 0.179 -2.166 0.00 0.00 +0.097 C ATOM 28 C LIG 1 0.332 0.136 -1.048 0.00 0.00 +0.088 C BRANCH 27 29 ATOM 29 C LIG 1 -0.836 1.416 -2.931 0.00 0.00 +0.389 C ATOM 30 O LIG 1 -0.034 1.790 -3.832 0.00 0.00 -0.240 OA ATOM 31 O LIG 1 -1.938 1.912 -2.569 0.00 0.00 -0.240 OA ENDBRANCH 27 29 BRANCH 21 32 ATOM 32 O LIG 1 2.211 0.867 1.712 0.00 0.00 -0.448 OA BRANCH 32 33 ATOM 33 C LIG 1 2.755 -0.081 2.622 0.00 0.00 +0.209 C ATOM 34 C LIG 1 3.519 0.654 3.702 0.00 0.00 +0.051 C ENDBRANCH 32 33 ENDBRANCH 21 32 ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 7 ENDMDL MODEL 1045 REMARK Name = DCSD001164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.015 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.077 A ATOM 3 CL LIG 1 -0.131 0.242 -0.567 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.111 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.138 A ATOM 7 CL LIG 1 0.972 -2.248 4.953 0.00 0.00 -0.061 Cl ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.032 A ENDROOT TORSDOF 0 ENDMDL MODEL 1046 REMARK Name = DCSD001165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.139 A ATOM 3 CL LIG 1 0.973 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.111 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.083 A ATOM 7 CL LIG 1 -0.169 0.223 -0.573 0.00 0.00 -0.080 Cl ATOM 8 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.094 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 2.358 0.885 1.082 0.00 0.00 +0.389 C ATOM 10 O LIG 1 2.216 2.137 1.339 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 3.312 0.429 0.349 0.00 0.00 -0.240 OA ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 1047 REMARK Name = DCSD001167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.004 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.026 A ATOM 3 CA LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.161 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 5 CA LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.161 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.026 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.868 -1.712 0.879 0.00 0.00 +0.405 C ATOM 8 OXT LIG 1 -2.111 -1.200 -0.276 0.00 0.00 -0.239 OA ATOM 9 O LIG 1 -2.662 -2.551 1.447 0.00 0.00 -0.239 OA ENDBRANCH 5 7 BRANCH 3 10 ATOM 10 C LIG 1 0.988 -2.118 4.741 0.00 0.00 +0.405 C ATOM 11 OXT LIG 1 2.064 -1.793 5.368 0.00 0.00 -0.239 OA ATOM 12 O LIG 1 0.128 -2.947 5.221 0.00 0.00 -0.239 OA ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 1048 REMARK Name = DCSD001168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.101 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.176 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.069 A ATOM 6 BR LIG 1 3.240 -0.126 3.802 0.00 0.00 -0.046 Br ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 0.978 -2.094 4.690 0.00 0.00 -0.107 N ATOM 9 H LIG 1 0.339 -2.772 5.044 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.833 -1.881 5.157 0.00 0.00 +0.000 HD ENDBRANCH 4 8 TORSDOF 1 ENDMDL MODEL 1049 REMARK Name = DCSD001169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.657 -1.654 1.340 0.00 0.00 +0.073 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.223 -0.296 3.273 0.00 0.00 +0.090 C ATOM 3 N LIG 1 0.901 -0.517 1.864 0.00 0.00 -0.270 NA ATOM 4 C LIG 1 -0.535 -0.736 1.696 0.00 0.00 +0.090 C ENDBRANCH 1 3 BRANCH 1 5 ATOM 5 C LIG 1 3.059 -1.222 0.912 0.00 0.00 +0.035 C BRANCH 5 6 ATOM 6 C LIG 1 3.912 -2.328 0.295 0.00 0.00 +0.096 C ATOM 7 CL LIG 1 4.133 -3.701 1.404 0.00 0.00 -0.114 Cl ENDBRANCH 5 6 ENDBRANCH 1 5 TORSDOF 3 ENDMDL MODEL 1050 REMARK Name = DCSD001170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.455 -1.128 -0.029 0.00 0.00 +0.084 C ATOM 2 N LIG 1 -0.987 0.260 -0.195 0.00 0.00 -0.230 N ATOM 3 N LIG 1 -0.073 1.204 0.118 0.00 0.00 -0.161 NA ATOM 4 C LIG 1 1.057 0.527 0.521 0.00 0.00 +0.174 C ATOM 5 C LIG 1 0.922 -0.807 0.484 0.00 0.00 +0.044 C ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 -1.855 -3.117 0.536 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.259 -1.922 0.939 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -1.416 -1.471 2.249 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -2.170 -2.214 3.157 0.00 0.00 -0.004 A ATOM 10 C LIG 1 -2.766 -3.409 2.755 0.00 0.00 -0.022 A ATOM 11 C LIG 1 -3.574 -4.204 3.724 0.00 0.00 +0.031 C ATOM 12 C LIG 1 -2.609 -3.861 1.444 0.00 0.00 -0.004 A ENDBRANCH 1 7 BRANCH 2 13 ATOM 13 C LIG 1 -2.282 0.583 -0.566 0.00 0.00 +0.083 A ATOM 14 C LIG 1 -2.861 1.769 -0.115 0.00 0.00 +0.021 A ATOM 15 C LIG 1 -4.165 2.095 -0.488 0.00 0.00 +0.022 A ATOM 16 C LIG 1 -4.890 1.234 -1.312 0.00 0.00 +0.125 A ATOM 17 C LIG 1 -4.311 0.047 -1.762 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -3.007 -0.278 -1.389 0.00 0.00 +0.021 A BRANCH 16 19 ATOM 19 S LIG 1 -6.522 1.641 -1.780 0.00 0.00 +0.093 S ATOM 20 O LIG 1 -6.832 0.952 -3.025 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -6.677 3.087 -1.696 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 N LIG 1 -7.415 0.917 -0.516 0.00 0.00 +0.039 NA ATOM 23 H LIG 1 -7.962 0.075 -0.733 0.00 0.00 +0.000 HD ATOM 24 H LIG 1 -7.858 1.533 0.176 0.00 0.00 +0.000 HD ENDBRANCH 19 22 ENDBRANCH 16 19 ENDBRANCH 2 13 BRANCH 4 25 ATOM 25 C LIG 1 2.256 1.286 0.963 0.00 0.00 +0.437 C ATOM 26 F LIG 1 3.333 1.009 0.192 0.00 0.00 -0.164 F ATOM 27 F LIG 1 2.587 0.990 2.240 0.00 0.00 -0.164 F ATOM 28 F LIG 1 2.046 2.621 0.899 0.00 0.00 -0.164 F ENDBRANCH 4 25 TORSDOF 5 ENDMDL MODEL 1051 REMARK Name = DCSD001171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.125 0.074 2.265 0.00 0.00 +0.237 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.009 0.160 1.340 0.00 0.00 -0.137 N ATOM 3 C LIG 1 0.164 0.791 1.538 0.00 0.00 +0.301 C ATOM 4 N LIG 1 1.027 0.738 0.572 0.00 0.00 -0.067 NA ATOM 5 C LIG 1 0.367 -0.056 -0.490 0.00 0.00 +0.264 C ATOM 6 C LIG 1 0.252 0.765 -1.779 0.00 0.00 +0.061 C ATOM 7 C LIG 1 1.257 0.133 -2.736 0.00 0.00 +0.005 C ATOM 8 C LIG 1 1.247 -1.334 -2.345 0.00 0.00 +0.005 C ATOM 9 C LIG 1 1.207 -1.294 -0.823 0.00 0.00 +0.061 C ATOM 10 C LIG 1 -0.984 -0.412 0.097 0.00 0.00 +0.358 C ATOM 11 O LIG 1 -1.844 -1.080 -0.457 0.00 0.00 -0.242 OA BRANCH 3 12 ATOM 12 C LIG 1 0.441 1.514 2.817 0.00 0.00 +0.117 C BRANCH 12 13 ATOM 13 C LIG 1 1.799 2.204 2.770 0.00 0.00 +0.013 C BRANCH 13 14 ATOM 14 C LIG 1 2.095 3.008 4.039 0.00 0.00 +0.001 C ATOM 15 C LIG 1 3.425 3.738 3.936 0.00 0.00 +0.000 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 3 12 ENDBRANCH 1 2 BRANCH 1 19 ATOM 16 C LIG 1 -1.740 -3.260 4.939 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -2.118 -3.470 3.613 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -2.243 -2.386 2.744 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -1.991 -1.093 3.201 0.00 0.00 +0.025 A ATOM 20 C LIG 1 -1.613 -0.883 4.527 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -1.488 -1.967 5.396 0.00 0.00 -0.000 A BRANCH 16 23 ATOM 22 C LIG 1 -0.403 -5.067 5.990 0.00 0.00 +0.068 A ATOM 23 C LIG 1 -1.611 -4.384 5.840 0.00 0.00 +0.010 A ATOM 24 C LIG 1 -2.731 -4.781 6.571 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -2.644 -5.860 7.450 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.437 -6.543 7.599 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -0.317 -6.146 6.869 0.00 0.00 +0.010 A BRANCH 22 28 ATOM 28 C LIG 1 0.769 -4.690 5.257 0.00 0.00 +0.100 C ATOM 29 N LIG 1 1.719 -4.385 4.664 0.00 0.00 -0.191 NA ENDBRANCH 22 28 ENDBRANCH 16 23 ENDBRANCH 1 19 TORSDOF 7 ENDMDL MODEL 1052 REMARK Name = DCSD001172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.748 6.892 0.828 0.00 0.00 +0.011 C ATOM 2 C LIG 1 -2.331 6.129 -0.317 0.00 0.00 +0.225 C ATOM 3 C LIG 1 -2.481 4.638 0.029 0.00 0.00 +0.222 C ATOM 4 O LIG 1 -1.198 3.972 0.045 0.00 0.00 -0.334 OA ATOM 5 C LIG 1 -1.270 2.761 -0.733 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -0.514 2.955 -2.044 0.00 0.00 +0.032 C ATOM 7 C LIG 1 -2.754 2.503 -0.965 0.00 0.00 +0.035 C ATOM 8 O LIG 1 -3.168 4.511 1.284 0.00 0.00 -0.308 OA ATOM 9 C LIG 1 -2.527 5.120 2.425 0.00 0.00 +0.208 C ATOM 10 O LIG 1 -1.506 4.279 2.991 0.00 0.00 -0.333 OA ATOM 11 C LIG 1 -1.974 3.021 3.485 0.00 0.00 +0.125 C ATOM 12 C LIG 1 -3.006 3.209 4.612 0.00 0.00 +0.028 C ATOM 13 C LIG 1 -3.547 1.886 5.168 0.00 0.00 +0.003 C ATOM 14 C LIG 1 -4.150 4.089 4.091 0.00 0.00 +0.008 C ATOM 15 C LIG 1 -3.627 5.403 3.489 0.00 0.00 +0.056 C ATOM 16 C LIG 1 -4.807 6.217 2.941 0.00 0.00 +0.005 C ATOM 17 C LIG 1 -3.319 3.904 -1.021 0.00 0.00 +0.062 C ATOM 18 C LIG 1 -1.830 6.418 2.076 0.00 0.00 +0.027 C ENDROOT BRANCH 5 19 ATOM 19 C LIG 1 -0.608 1.648 0.067 0.00 0.00 +0.140 C ATOM 20 O LIG 1 -0.802 0.424 -0.645 0.00 0.00 -0.354 OA ATOM 21 C LIG 1 -0.301 -0.721 0.063 0.00 0.00 +0.143 C ATOM 22 C LIG 1 -0.714 -1.942 -0.755 0.00 0.00 +0.035 C ATOM 23 C LIG 1 1.224 -0.596 0.279 0.00 0.00 +0.151 C ATOM 24 C LIG 1 1.550 0.742 0.965 0.00 0.00 +0.035 C ATOM 25 C LIG 1 0.885 1.914 0.246 0.00 0.00 +0.035 C BRANCH 23 26 ATOM 26 O LIG 1 1.868 -0.615 -1.000 0.00 0.00 -0.223 OA ATOM 27 H LIG 1 1.508 0.136 -1.494 0.00 0.00 +0.000 HD ENDBRANCH 23 26 BRANCH 23 28 ATOM 28 C LIG 1 1.788 -1.756 1.104 0.00 0.00 +0.033 C ATOM 29 C LIG 1 3.269 -1.656 1.248 0.00 0.00 +0.003 C ENDBRANCH 23 28 ENDBRANCH 5 19 BRANCH 2 30 ATOM 30 O LIG 1 -3.589 6.710 -0.642 0.00 0.00 -0.213 OA ATOM 31 H LIG 1 -3.414 7.634 -0.883 0.00 0.00 +0.000 HD ENDBRANCH 2 30 BRANCH 11 32 ATOM 32 C LIG 1 -0.752 2.220 3.923 0.00 0.00 +0.085 C BRANCH 32 33 ATOM 33 C LIG 1 -0.987 0.703 3.890 0.00 0.00 +0.010 C ATOM 34 C LIG 1 0.227 -0.103 4.328 0.00 0.00 +0.001 C ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 -0.336 2.620 5.341 0.00 0.00 +0.155 C ATOM 36 O LIG 1 -0.751 2.009 6.327 0.00 0.00 -0.296 OA BRANCH 35 37 ATOM 37 C LIG 1 0.618 3.814 5.470 0.00 0.00 +0.088 C ATOM 38 C LIG 1 0.281 4.564 6.756 0.00 0.00 +0.010 C BRANCH 37 39 ATOM 39 C LIG 1 2.092 3.355 5.369 0.00 0.00 +0.161 C BRANCH 39 40 ATOM 40 O LIG 1 2.485 2.724 6.593 0.00 0.00 -0.223 OA ATOM 41 H LIG 1 1.893 1.967 6.708 0.00 0.00 +0.000 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 3.109 4.479 5.041 0.00 0.00 +0.058 C ATOM 43 C LIG 1 2.575 5.484 4.019 0.00 0.00 +0.005 C BRANCH 42 44 ATOM 44 C LIG 1 4.424 3.881 4.519 0.00 0.00 +0.117 C ATOM 45 O LIG 1 5.301 4.986 4.261 0.00 0.00 -0.358 OA ATOM 46 C LIG 1 6.534 4.585 3.659 0.00 0.00 +0.126 C ATOM 47 C LIG 1 7.303 3.669 4.609 0.00 0.00 +0.030 C ATOM 48 C LIG 1 6.452 2.464 4.993 0.00 0.00 +0.005 C ATOM 49 C LIG 1 5.080 2.909 5.522 0.00 0.00 +0.027 C ATOM 50 C LIG 1 5.227 3.507 6.920 0.00 0.00 +0.003 C BRANCH 46 51 ATOM 51 C LIG 1 7.331 5.845 3.348 0.00 0.00 +0.130 C BRANCH 51 52 ATOM 52 C LIG 1 6.422 6.682 2.426 0.00 0.00 +0.367 C ATOM 53 O LIG 1 6.044 7.798 2.879 0.00 0.00 -0.246 OA ATOM 54 O LIG 1 6.170 6.143 1.309 0.00 0.00 -0.246 OA ENDBRANCH 51 52 BRANCH 51 55 ATOM 55 C LIG 1 8.694 5.494 2.741 0.00 0.00 +0.014 C ATOM 56 C LIG 1 9.526 6.729 2.424 0.00 0.00 +0.001 C ENDBRANCH 51 55 ENDBRANCH 46 51 ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 11 32 TORSDOF 15 ENDMDL MODEL 1053 REMARK Name = DCSD001173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.170 2.355 0.084 0.00 0.00 +0.055 C ATOM 2 N LIG 1 -0.784 1.591 0.853 0.00 0.00 -0.328 N ATOM 3 C LIG 1 -1.722 2.229 1.776 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -0.599 0.365 0.582 0.00 0.00 +0.060 C ATOM 5 C LIG 1 0.468 0.205 -0.420 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.777 -1.018 -0.906 0.00 0.00 +0.035 C ATOM 7 C LIG 1 0.082 -2.182 -0.318 0.00 0.00 +0.199 C ATOM 8 C LIG 1 -0.876 -2.032 0.624 0.00 0.00 +0.075 C ATOM 9 BR LIG 1 -1.778 -3.476 1.399 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 -1.245 -0.699 1.085 0.00 0.00 +0.027 C ATOM 11 C LIG 1 0.943 1.551 -0.683 0.00 0.00 +0.089 C ENDROOT BRANCH 7 12 ATOM 12 O LIG 1 0.492 -3.416 -0.783 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 -0.011 -4.112 -0.348 0.00 0.00 +0.000 HD ENDBRANCH 7 12 BRANCH 11 14 ATOM 14 C LIG 1 2.065 1.978 -1.501 0.00 0.00 +0.342 C ATOM 15 O LIG 1 3.229 1.646 -1.299 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 1.609 2.786 -2.497 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 2.603 3.292 -3.394 0.00 0.00 +0.209 C ATOM 18 C LIG 1 1.931 4.164 -4.433 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 14 BRANCH 1 19 ATOM 19 C LIG 1 0.261 3.841 0.230 0.00 0.00 +0.106 C BRANCH 19 20 ATOM 20 S LIG 1 -0.793 4.640 -0.998 0.00 0.00 -0.107 S BRANCH 20 24 ATOM 21 C LIG 1 -0.032 9.019 0.014 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.902 8.684 -1.024 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -1.135 7.344 -1.333 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -0.498 6.339 -0.605 0.00 0.00 +0.026 A ATOM 25 C LIG 1 0.371 6.674 0.433 0.00 0.00 +0.006 A ATOM 26 C LIG 1 0.604 8.014 0.743 0.00 0.00 +0.001 A ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 1 19 BRANCH 6 27 ATOM 27 C LIG 1 1.746 -1.290 -2.021 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 N LIG 1 1.019 -1.948 -3.066 0.00 0.00 -0.266 NA ATOM 29 C LIG 1 0.205 -0.995 -3.840 0.00 0.00 +0.090 C ATOM 30 C LIG 1 1.920 -2.672 -3.979 0.00 0.00 +0.090 C ENDBRANCH 27 28 ENDBRANCH 6 27 TORSDOF 9 ENDMDL MODEL 1054 REMARK Name = DCSD001174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.208 -2.424 -1.043 0.00 0.00 +0.032 C ATOM 2 C LIG 1 -1.524 -1.806 -1.560 0.00 0.00 +0.005 C ATOM 3 C LIG 1 -0.792 -0.448 -1.569 0.00 0.00 +0.001 C ATOM 4 C LIG 1 0.522 -1.243 -1.714 0.00 0.00 +0.005 C ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 1.126 -2.176 1.102 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -0.048 -2.593 0.475 0.00 0.00 -0.021 A ATOM 7 C LIG 1 -1.075 -3.164 1.226 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -0.929 -3.317 2.604 0.00 0.00 +0.011 A ATOM 9 C LIG 1 0.245 -2.900 3.232 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 0.425 -3.088 4.933 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 1.272 -2.329 2.481 0.00 0.00 +0.011 A ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 C LIG 1 0.110 -3.760 -1.709 0.00 0.00 +0.061 C BRANCH 12 13 ATOM 13 N LIG 1 -0.841 -4.750 -1.249 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -2.133 -4.593 -1.926 0.00 0.00 +0.090 C ATOM 15 C LIG 1 -0.329 -6.109 -1.460 0.00 0.00 +0.090 C ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C LIG 1 1.541 -4.208 -1.375 0.00 0.00 +0.016 C BRANCH 16 17 ATOM 17 C LIG 1 2.650 -3.215 -1.783 0.00 0.00 +0.001 C ATOM 18 C LIG 1 4.043 -3.692 -1.373 0.00 0.00 +0.000 C ATOM 19 C LIG 1 2.607 -2.989 -3.297 0.00 0.00 +0.000 C ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 1 12 TORSDOF 5 ENDMDL MODEL 1055 REMARK Name = DCSD001176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.426 -3.761 -0.709 0.00 0.00 +0.266 C ATOM 2 O LIG 1 2.436 -3.910 0.510 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 2.745 -2.576 -1.362 0.00 0.00 -0.202 N ATOM 4 H LIG 1 2.774 -2.553 -2.380 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 1.945 -7.281 -1.984 0.00 0.00 +0.021 A ATOM 6 C LIG 1 1.413 -6.984 -3.228 0.00 0.00 +0.099 A ATOM 7 N LIG 1 1.200 -5.728 -3.680 0.00 0.00 -0.242 NA ATOM 8 C LIG 1 1.539 -4.723 -2.841 0.00 0.00 +0.103 A ATOM 9 C LIG 1 2.077 -4.914 -1.579 0.00 0.00 +0.074 A ATOM 10 C LIG 1 2.281 -6.221 -1.149 0.00 0.00 +0.008 A ENDBRANCH 1 9 BRANCH 3 11 ATOM 11 C LIG 1 3.127 -1.381 -0.661 0.00 0.00 +0.116 C BRANCH 11 12 ATOM 12 C LIG 1 1.929 -0.500 -0.316 0.00 0.00 +0.035 C BRANCH 12 13 ATOM 13 C LIG 1 1.158 -0.004 -1.539 0.00 0.00 +0.116 C BRANCH 13 14 ATOM 14 C LIG 1 -0.033 0.919 -1.263 0.00 0.00 +0.365 C ATOM 15 O LIG 1 -0.218 1.249 -0.060 0.00 0.00 -0.246 OA ATOM 16 O LIG 1 -0.702 1.227 -2.292 0.00 0.00 -0.246 OA ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 5 ENDMDL MODEL 1056 REMARK Name = DCSD001177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.075 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.309 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.174 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.112 A ATOM 6 BR LIG 1 1.026 -2.314 5.126 0.00 0.00 -0.028 Br ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.008 A ATOM 8 C LIG 1 2.902 -0.234 3.612 0.00 0.00 +0.033 C ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 -0.071 0.129 -0.299 0.00 0.00 +0.083 N ATOM 10 O LIG 1 -1.130 -0.215 -0.880 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 0.733 0.944 -0.816 0.00 0.00 -0.576 OA ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 1057 REMARK Name = DCSD001179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.007 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.103 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.237 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.115 A ATOM 6 BR LIG 1 1.071 -2.286 5.123 0.00 0.00 -0.028 Br ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.026 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.085 0.156 -0.362 0.00 0.00 +0.420 C ATOM 9 F LIG 1 -1.259 0.854 -0.377 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -0.207 -0.780 -1.351 0.00 0.00 -0.166 F ATOM 11 F LIG 1 0.862 1.030 -0.820 0.00 0.00 -0.166 F ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1058 REMARK Name = DCSD001180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.161 0.608 -0.060 0.00 0.00 +0.080 A ATOM 2 I LIG 1 3.246 -1.107 0.079 0.00 0.00 -0.038 I ATOM 3 C LIG 1 2.630 1.890 -0.167 0.00 0.00 +0.160 A ATOM 4 O LIG 1 1.585 2.755 -0.234 0.00 0.00 -0.358 OA ATOM 5 N LIG 1 0.394 2.041 -0.170 0.00 0.00 -0.081 NA ATOM 6 C LIG 1 3.968 2.495 -0.225 0.00 0.00 +0.076 C ATOM 7 C LIG 1 0.763 0.761 -0.066 0.00 0.00 +0.106 A ATOM 8 C LIG 1 -0.277 -0.279 0.026 0.00 0.00 +0.056 C ENDROOT TORSDOF 0 ENDMDL MODEL 1059 REMARK Name = DCSD001181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.046 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.215 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.141 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.234 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.116 A ATOM 6 BR LIG 1 1.071 -2.285 5.124 0.00 0.00 -0.028 Br ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.029 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 -0.057 0.105 -0.244 0.00 0.00 -0.285 OA ATOM 9 H LIG 1 0.645 0.717 -0.524 0.00 0.00 +0.000 HD ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1060 REMARK Name = DCSD001183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.075 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.309 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.175 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.135 A ATOM 6 CL LIG 1 0.944 -2.268 4.953 0.00 0.00 -0.062 Cl ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.013 A ATOM 8 C LIG 1 2.898 -0.243 3.624 0.00 0.00 +0.034 C ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 -0.070 0.128 -0.300 0.00 0.00 +0.083 N ATOM 10 O LIG 1 -1.130 -0.215 -0.880 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 0.734 0.943 -0.816 0.00 0.00 -0.576 OA ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 1061 REMARK Name = DCSD001184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.026 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.034 A ATOM 3 I LIG 1 2.723 1.276 0.804 0.00 0.00 -0.042 I ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.139 A ATOM 6 CL LIG 1 0.972 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 7 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT TORSDOF 0 ENDMDL MODEL 1062 REMARK Name = DCSD001186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.793 0.141 -1.444 0.00 0.00 +0.038 C ATOM 2 C LIG 1 -1.439 -0.744 -0.378 0.00 0.00 +0.090 C ATOM 3 N LIG 1 -0.494 -1.367 0.553 0.00 0.00 -0.216 NA ATOM 4 H LIG 1 -1.002 -2.084 1.072 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.029 -0.397 1.516 0.00 0.00 +0.107 C ATOM 6 C LIG 1 1.270 0.361 1.037 0.00 0.00 +0.107 C ATOM 7 N LIG 1 1.337 0.737 -0.372 0.00 0.00 -0.216 NA ATOM 8 H LIG 1 2.088 1.413 -0.510 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.091 1.267 -0.911 0.00 0.00 +0.090 C ENDROOT TORSDOF 0 ENDMDL MODEL 1063 REMARK Name = DCSD001187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.356 -2.067 0.388 0.00 0.00 +0.063 A ATOM 2 N LIG 1 0.357 -2.535 -0.909 0.00 0.00 -0.226 NA ATOM 3 C LIG 1 0.167 -3.837 -0.886 0.00 0.00 +0.200 A ATOM 4 S LIG 1 -0.017 -4.561 0.663 0.00 0.00 -0.053 S ATOM 5 C LIG 1 0.571 -0.626 0.694 0.00 0.00 +0.048 C ATOM 6 C LIG 1 0.166 -0.296 2.142 0.00 0.00 +0.026 C ATOM 7 C LIG 1 0.681 -1.355 3.141 0.00 0.00 +0.097 C ATOM 8 C LIG 1 0.115 -2.759 2.833 0.00 0.00 +0.053 C ATOM 9 C LIG 1 0.174 -3.024 1.367 0.00 0.00 +0.025 A ENDROOT BRANCH 3 10 ATOM 10 N LIG 1 0.110 -4.622 -1.996 0.00 0.00 -0.100 N ATOM 11 H LIG 1 -0.087 -5.627 -1.935 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.167 -4.225 -2.939 0.00 0.00 +0.000 HD ENDBRANCH 3 10 BRANCH 7 13 ATOM 13 N LIG 1 0.370 -0.968 4.496 0.00 0.00 -0.133 NA ATOM 14 H LIG 1 0.351 -1.682 5.188 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.391 0.001 4.717 0.00 0.00 +0.000 HD ENDBRANCH 7 13 TORSDOF 2 ENDMDL MODEL 1064 REMARK Name = DCSD001188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.039 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.093 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.049 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.140 A ATOM 5 CL LIG 1 0.972 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.101 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 2.293 0.847 1.078 0.00 0.00 -0.128 N ATOM 9 H LIG 1 3.147 1.055 1.556 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 2.113 1.202 0.160 0.00 0.00 +0.000 HD ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1065 REMARK Name = DCSD001190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.025 0.103 0.770 0.00 0.00 +0.001 A ATOM 2 C LIG 1 -0.022 -1.314 1.246 0.00 0.00 +0.047 C ATOM 3 C LIG 1 0.280 -2.294 0.102 0.00 0.00 +0.094 C ATOM 4 N LIG 1 -0.460 -1.932 -1.115 0.00 0.00 -0.213 NA ATOM 5 H LIG 1 -0.345 -2.671 -1.809 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 0.006 -0.656 -1.681 0.00 0.00 +0.117 C ATOM 7 C LIG 1 0.055 1.239 1.551 0.00 0.00 +0.116 A ATOM 8 S LIG 1 0.070 2.667 0.609 0.00 0.00 -0.052 S ATOM 9 C LIG 1 0.036 1.774 -0.851 0.00 0.00 +0.117 A ATOM 10 C LIG 1 0.011 0.413 -0.632 0.00 0.00 +0.016 A ENDROOT BRANCH 9 11 ATOM 11 N LIG 1 0.042 2.406 -2.054 0.00 0.00 -0.121 N ATOM 12 H LIG 1 0.109 3.428 -2.127 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.074 1.885 -2.937 0.00 0.00 +0.000 HD ENDBRANCH 9 11 BRANCH 7 14 ATOM 14 N LIG 1 0.066 1.296 2.907 0.00 0.00 -0.121 N ATOM 15 H LIG 1 0.041 2.190 3.411 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 0.005 0.449 3.485 0.00 0.00 +0.000 HD ENDBRANCH 7 14 TORSDOF 2 ENDMDL MODEL 1066 REMARK Name = DCSD001192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.027 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.035 A ATOM 3 I LIG 1 2.722 1.278 0.807 0.00 0.00 -0.042 I ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.056 A ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.223 A ATOM 6 F LIG 1 0.974 -2.058 4.624 0.00 0.00 -0.183 F ATOM 7 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.216 NA ATOM 8 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.102 A ENDROOT TORSDOF 0 ENDMDL MODEL 1067 REMARK Name = DCSD001194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.101 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.216 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.229 A ATOM 5 F LIG 1 0.964 -2.064 4.624 0.00 0.00 -0.183 F ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.126 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.012 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 2.873 -0.268 3.637 0.00 0.00 +0.392 C ATOM 9 O LIG 1 3.081 -0.804 4.790 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 3.698 0.568 3.107 0.00 0.00 -0.240 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 1068 REMARK Name = DCSD001198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.013 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 -0.168 0.309 -0.718 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.109 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.206 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.279 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.063 A ENDROOT BRANCH 6 8 ATOM 8 O LIG 1 0.968 -2.075 4.649 0.00 0.00 -0.265 OA ATOM 9 H LIG 1 1.805 -1.744 5.003 0.00 0.00 +0.000 HD ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 1069 REMARK Name = DCSD001199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.217 -0.951 -0.392 0.00 0.00 +0.030 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.577 -1.602 -0.719 0.00 0.00 +0.116 C BRANCH 2 3 ATOM 3 C LIG 1 -2.189 -1.252 -2.081 0.00 0.00 +0.365 C ATOM 4 O LIG 1 -1.502 -0.501 -2.826 0.00 0.00 -0.246 OA ATOM 5 O LIG 1 -3.317 -1.783 -2.298 0.00 0.00 -0.246 OA ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 0.550 -1.794 0.650 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 -0.188 -2.003 1.891 0.00 0.00 -0.131 NA ATOM 8 H LIG 1 0.013 -2.821 2.426 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.710 -1.238 2.263 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 C LIG 1 -0.422 0.526 0.029 0.00 0.00 +0.002 C BRANCH 10 11 ATOM 11 C LIG 1 0.851 1.295 0.438 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.477 2.715 0.876 0.00 0.00 +0.000 C ATOM 13 C LIG 1 1.881 1.361 -0.691 0.00 0.00 +0.000 C ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 1070 REMARK Name = DCSD001200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.039 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.095 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.226 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.210 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.103 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.293 0.848 1.078 0.00 0.00 -0.128 N ATOM 8 H LIG 1 3.147 1.055 1.556 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 2.112 1.203 0.161 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 O LIG 1 0.968 -2.077 4.648 0.00 0.00 -0.456 OA ATOM 11 C LIG 1 -0.010 -2.987 5.137 0.00 0.00 +0.254 C ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 1071 REMARK Name = DCSD001203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.010 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.062 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.105 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.210 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.225 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.058 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.078 0.142 -0.331 0.00 0.00 +0.236 C ATOM 8 O LIG 1 -1.097 -0.142 -0.969 0.00 0.00 -0.283 OA ENDBRANCH 2 7 BRANCH 5 9 ATOM 9 O LIG 1 0.968 -2.076 4.649 0.00 0.00 -0.456 OA ATOM 10 C LIG 1 -0.010 -2.986 5.138 0.00 0.00 +0.254 C ENDBRANCH 5 9 TORSDOF 2 ENDMDL MODEL 1072 REMARK Name = DCSD001204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.230 0.407 0.910 0.00 0.00 +0.022 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.734 0.086 0.969 0.00 0.00 +0.115 C BRANCH 2 3 ATOM 3 C LIG 1 2.620 0.945 0.062 0.00 0.00 +0.365 C ATOM 4 O LIG 1 3.263 0.310 -0.820 0.00 0.00 -0.246 OA ATOM 5 O LIG 1 2.615 2.181 0.323 0.00 0.00 -0.246 OA ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 -0.390 0.200 -0.493 0.00 0.00 +0.001 C BRANCH 6 7 ATOM 7 C LIG 1 -0.252 -1.215 -1.092 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -0.864 -1.241 -2.496 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -0.916 -2.284 -0.222 0.00 0.00 +0.000 C ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 C LIG 1 -0.045 1.840 1.407 0.00 0.00 +0.115 C BRANCH 10 11 ATOM 11 C LIG 1 -1.455 2.120 1.944 0.00 0.00 +0.365 C ATOM 12 O LIG 1 -2.283 1.171 1.869 0.00 0.00 -0.246 OA ATOM 13 O LIG 1 -1.609 3.283 2.418 0.00 0.00 -0.246 OA ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 1073 REMARK Name = DCSD001207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.332 -1.246 2.163 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -0.918 -1.331 2.161 0.00 0.00 +0.188 A ATOM 4 C LIG 1 -0.953 -2.341 3.123 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -2.177 -2.804 3.604 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -3.367 -2.256 3.125 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -1.345 1.608 1.070 0.00 0.00 +0.004 C ATOM 9 C LIG 1 -1.391 -0.180 -0.657 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -3.538 0.743 0.278 0.00 0.00 +0.004 C ENDBRANCH 2 7 BRANCH 4 11 ATOM 11 C LIG 1 0.310 -2.940 3.649 0.00 0.00 +0.022 C ATOM 12 C LIG 1 1.224 -3.623 2.579 0.00 0.00 +0.004 C ATOM 13 C LIG 1 1.205 -1.860 4.331 0.00 0.00 +0.004 C ATOM 14 C LIG 1 0.012 -4.044 4.709 0.00 0.00 +0.004 C ENDBRANCH 4 11 BRANCH 3 15 ATOM 15 O LIG 1 0.280 -0.879 1.690 0.00 0.00 -0.287 OA ATOM 16 H LIG 1 0.137 -0.182 1.032 0.00 0.00 +0.000 HD ENDBRANCH 3 15 BRANCH 6 17 ATOM 17 C LIG 1 -4.644 -2.739 3.627 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -4.741 -3.629 4.476 0.00 0.00 -0.283 OA ENDBRANCH 6 17 TORSDOF 4 ENDMDL MODEL 1074 REMARK Name = DCSD001208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.019 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.081 A ATOM 3 BR LIG 1 3.219 -0.163 3.841 0.00 0.00 -0.045 Br ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.229 A ATOM 5 F LIG 1 0.957 -2.068 4.624 0.00 0.00 -0.183 F ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.215 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.108 A ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.054 A ATOM 9 BR LIG 1 -0.167 0.307 -0.719 0.00 0.00 -0.047 Br ENDROOT TORSDOF 0 ENDMDL MODEL 1075 REMARK Name = DCSD001209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.241 NA ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.106 A ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.057 A ATOM 5 BR LIG 1 3.201 -0.211 3.904 0.00 0.00 -0.047 Br ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.057 A ATOM 8 BR LIG 1 -0.225 0.281 -0.725 0.00 0.00 -0.047 Br ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 2.328 0.879 1.057 0.00 0.00 +0.235 C ATOM 10 O LIG 1 2.885 0.678 -0.021 0.00 0.00 -0.283 OA ENDBRANCH 6 9 TORSDOF 1 ENDMDL MODEL 1076 REMARK Name = DCSD001210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.051 -0.268 -0.617 0.00 0.00 +0.020 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.752 0.462 -1.718 0.00 0.00 +0.089 C BRANCH 2 3 ATOM 3 C LIG 1 0.671 1.980 -1.741 0.00 0.00 +0.261 C ATOM 4 O LIG 1 -0.027 2.656 -0.992 0.00 0.00 -0.272 OA ATOM 5 N LIG 1 1.485 2.525 -2.713 0.00 0.00 -0.088 N ATOM 6 H LIG 1 1.536 3.530 -2.848 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 2.041 1.913 -3.301 0.00 0.00 +0.000 HD ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 0.496 0.087 0.787 0.00 0.00 +0.001 C BRANCH 8 9 ATOM 9 C LIG 1 1.956 -0.325 1.072 0.00 0.00 +0.000 C ATOM 10 C LIG 1 2.431 0.114 2.458 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.096 -1.845 0.938 0.00 0.00 +0.000 C ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 -1.569 -0.054 -0.730 0.00 0.00 +0.115 C BRANCH 12 13 ATOM 13 C LIG 1 -2.157 -0.444 -2.089 0.00 0.00 +0.365 C ATOM 14 O LIG 1 -2.702 0.494 -2.736 0.00 0.00 -0.246 OA ATOM 15 O LIG 1 -2.008 -1.659 -2.403 0.00 0.00 -0.246 OA ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1077 REMARK Name = DCSD001211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.029 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.142 A ATOM 3 F LIG 1 3.957 -2.181 -0.039 0.00 0.00 -0.204 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.059 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.142 A ATOM 6 F LIG 1 1.759 -1.099 4.014 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.029 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.023 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 -0.301 0.172 -0.210 0.00 0.00 +0.276 C BRANCH 9 10 ATOM 10 C LIG 1 -1.631 -0.515 0.129 0.00 0.00 +0.399 C ATOM 11 O LIG 1 -1.532 -1.748 0.395 0.00 0.00 -0.242 OA ATOM 12 O LIG 1 -2.659 0.218 0.112 0.00 0.00 -0.242 OA ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 O LIG 1 -0.408 1.567 0.095 0.00 0.00 -0.206 OA ATOM 14 H LIG 1 -0.584 1.623 1.045 0.00 0.00 +0.000 HD ENDBRANCH 9 13 ENDBRANCH 8 9 TORSDOF 3 ENDMDL MODEL 1078 REMARK Name = DCSD001212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.051 -0.268 -0.617 0.00 0.00 +0.020 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.752 0.462 -1.718 0.00 0.00 +0.089 C BRANCH 2 3 ATOM 3 C LIG 1 0.671 1.980 -1.741 0.00 0.00 +0.261 C ATOM 4 O LIG 1 -0.027 2.656 -0.992 0.00 0.00 -0.272 OA ATOM 5 N LIG 1 1.485 2.525 -2.713 0.00 0.00 -0.088 N ATOM 6 H LIG 1 1.536 3.530 -2.848 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 2.041 1.913 -3.301 0.00 0.00 +0.000 HD ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 0.496 0.087 0.787 0.00 0.00 +0.001 C BRANCH 8 9 ATOM 9 C LIG 1 1.956 -0.325 1.072 0.00 0.00 +0.000 C ATOM 10 C LIG 1 2.431 0.114 2.458 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.096 -1.845 0.938 0.00 0.00 +0.000 C ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 -1.569 -0.054 -0.730 0.00 0.00 +0.115 C BRANCH 12 13 ATOM 13 C LIG 1 -2.157 -0.444 -2.089 0.00 0.00 +0.365 C ATOM 14 O LIG 1 -2.702 0.494 -2.736 0.00 0.00 -0.246 OA ATOM 15 O LIG 1 -2.008 -1.659 -2.403 0.00 0.00 -0.246 OA ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1079 REMARK Name = DCSD001213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.217 -0.951 -0.392 0.00 0.00 +0.030 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.577 -1.602 -0.719 0.00 0.00 +0.116 C BRANCH 2 3 ATOM 3 C LIG 1 -2.189 -1.252 -2.081 0.00 0.00 +0.365 C ATOM 4 O LIG 1 -1.502 -0.501 -2.826 0.00 0.00 -0.246 OA ATOM 5 O LIG 1 -3.317 -1.783 -2.298 0.00 0.00 -0.246 OA ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 0.550 -1.794 0.650 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 -0.188 -2.003 1.891 0.00 0.00 -0.131 NA ATOM 8 H LIG 1 0.013 -2.821 2.426 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.710 -1.238 2.263 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 C LIG 1 -0.422 0.526 0.029 0.00 0.00 +0.002 C BRANCH 10 11 ATOM 11 C LIG 1 0.851 1.295 0.438 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.477 2.715 0.876 0.00 0.00 +0.000 C ATOM 13 C LIG 1 1.881 1.361 -0.691 0.00 0.00 +0.000 C ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 1080 REMARK Name = DCSD001214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.028 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.055 A ATOM 3 BR LIG 1 3.214 -0.173 3.851 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.106 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.117 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.109 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 -0.068 0.124 -0.288 0.00 0.00 -0.126 N ATOM 9 H LIG 1 -0.935 -0.110 -0.736 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 0.545 0.811 -0.685 0.00 0.00 +0.000 HD ENDBRANCH 7 8 TORSDOF 1 ENDMDL MODEL 1081 REMARK Name = DCSD001215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.938 -1.426 1.318 0.00 0.00 +0.133 A ATOM 2 N LIG 1 0.491 -0.872 0.162 0.00 0.00 -0.272 N ATOM 3 H LIG 1 0.001 0.000 0.000 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 0.790 -1.672 -0.871 0.00 0.00 -0.217 NA ATOM 5 N LIG 1 1.418 -2.709 -0.330 0.00 0.00 -0.217 NA ATOM 6 N LIG 1 1.517 -2.570 1.036 0.00 0.00 -0.272 NA ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 0.743 -0.788 2.489 0.00 0.00 -0.155 N ATOM 8 H LIG 1 0.220 0.099 2.552 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.025 -1.198 3.393 0.00 0.00 +0.000 HD ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 1082 REMARK Name = DCSD001216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.144 A ATOM 5 CL LIG 1 0.917 -2.286 4.950 0.00 0.00 -0.061 Cl ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.063 A ATOM 7 BR LIG 1 3.243 -0.125 3.796 0.00 0.00 -0.046 Br ATOM 8 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ENDROOT TORSDOF 0 ENDMDL MODEL 1083 REMARK Name = DCSD001223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.694 1.009 -1.050 0.00 0.00 +0.023 C ATOM 2 C LIG 1 0.923 0.528 0.171 0.00 0.00 +0.124 C ATOM 3 N LIG 1 1.918 0.727 1.068 0.00 0.00 -0.127 NA ATOM 4 N LIG 1 1.678 0.029 2.102 0.00 0.00 -0.042 NA ATOM 5 N LIG 1 0.449 -0.718 1.960 0.00 0.00 -0.127 NA ATOM 6 C LIG 1 0.006 -0.402 0.782 0.00 0.00 +0.124 C ATOM 7 C LIG 1 -1.242 -0.887 0.110 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -1.370 -0.264 -1.254 0.00 0.00 +0.081 C ATOM 9 C LIG 1 -0.487 0.600 -1.782 0.00 0.00 +0.008 C ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -2.570 -0.623 -2.106 0.00 0.00 +0.388 C ATOM 11 O LIG 1 -3.691 -0.337 -1.599 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 -2.297 -1.161 -3.215 0.00 0.00 -0.241 OA ENDBRANCH 8 10 TORSDOF 1 ENDMDL MODEL 1084 REMARK Name = DCSD001224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.000 -2.204 -0.065 0.00 0.00 -0.161 N ATOM 2 H LIG 1 4.822 -2.414 0.510 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.110 -2.535 -1.438 0.00 0.00 +0.348 C ATOM 4 O LIG 1 3.229 -2.356 -2.273 0.00 0.00 -0.248 OA ATOM 5 N LIG 1 5.371 -3.096 -1.696 0.00 0.00 -0.161 N ATOM 6 H LIG 1 6.000 -3.183 -0.902 0.00 0.00 +0.000 HD ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 5.882 -3.559 -2.932 0.00 0.00 +0.076 A ATOM 8 C LIG 1 7.170 -4.091 -2.999 0.00 0.00 +0.029 A ATOM 9 C LIG 1 7.673 -4.547 -4.218 0.00 0.00 +0.070 A ATOM 10 CL LIG 1 9.274 -5.197 -4.237 0.00 0.00 -0.081 Cl ATOM 11 C LIG 1 6.888 -4.472 -5.369 0.00 0.00 +0.068 A ATOM 12 CL LIG 1 7.453 -5.023 -6.907 0.00 0.00 -0.081 Cl ATOM 13 C LIG 1 5.600 -3.940 -5.301 0.00 0.00 +0.014 A ATOM 14 C LIG 1 5.097 -3.484 -4.083 0.00 0.00 +0.018 A ENDBRANCH 5 7 BRANCH 1 16 ATOM 15 C LIG 1 3.008 -1.378 1.977 0.00 0.00 +0.018 A ATOM 16 C LIG 1 2.921 -1.630 0.608 0.00 0.00 +0.075 A ATOM 17 C LIG 1 1.756 -1.308 -0.088 0.00 0.00 +0.018 A ATOM 18 C LIG 1 0.678 -0.735 0.586 0.00 0.00 +0.013 A ATOM 19 C LIG 1 0.764 -0.483 1.955 0.00 0.00 +0.058 A ATOM 20 CL LIG 1 -0.567 0.225 2.786 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.930 -0.805 2.651 0.00 0.00 +0.013 A ENDBRANCH 1 16 TORSDOF 2 ENDMDL MODEL 1085 REMARK Name = DCSD001225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.413 0.524 0.046 0.00 0.00 +0.093 C ATOM 2 C LIG 1 -0.413 -0.525 -0.046 0.00 0.00 +0.093 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.118 1.959 0.190 0.00 0.00 +0.388 C ATOM 4 O LIG 1 0.200 2.783 -0.713 0.00 0.00 -0.240 OA ATOM 5 O LIG 1 -0.827 2.143 1.223 0.00 0.00 -0.240 OA ENDBRANCH 1 3 BRANCH 2 6 ATOM 6 C LIG 1 -1.940 -0.353 -0.011 0.00 0.00 +0.388 C ATOM 7 O LIG 1 -2.504 -0.964 0.944 0.00 0.00 -0.240 OA ATOM 8 O LIG 1 -2.459 0.360 -0.914 0.00 0.00 -0.240 OA ENDBRANCH 2 6 TORSDOF 2 ENDMDL MODEL 1086 REMARK Name = DCSD001227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.048 A ATOM 3 C LIG 1 4.062 -2.236 -0.144 0.00 0.00 +0.037 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.286 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.082 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.041 A ATOM 7 BR LIG 1 -0.697 0.294 2.867 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 4 9 ATOM 9 N LIG 1 3.922 -2.256 2.757 0.00 0.00 +0.081 N ATOM 10 O LIG 1 4.899 -1.553 3.109 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 3.834 -3.472 3.047 0.00 0.00 -0.576 OA ENDBRANCH 4 9 TORSDOF 1 ENDMDL MODEL 1087 REMARK Name = DCSD001228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.983 2.052 -0.454 0.00 0.00 +0.103 C ATOM 2 C LIG 1 0.286 2.779 0.692 0.00 0.00 +0.012 C ATOM 3 C LIG 1 0.090 4.259 0.368 0.00 0.00 +0.012 C ATOM 4 C LIG 1 -0.649 4.441 -0.954 0.00 0.00 +0.103 C ATOM 5 C LIG 1 0.047 3.713 -2.100 0.00 0.00 +0.012 C ATOM 6 C LIG 1 0.243 2.233 -1.776 0.00 0.00 +0.012 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.983 0.571 -0.126 0.00 0.00 +0.364 C ATOM 8 O LIG 1 2.130 0.050 -0.029 0.00 0.00 -0.246 OA ATOM 9 O LIG 1 -0.158 0.049 0.009 0.00 0.00 -0.246 OA ENDBRANCH 1 7 BRANCH 4 10 ATOM 10 C LIG 1 -0.649 5.920 -1.288 0.00 0.00 +0.364 C ATOM 11 O LIG 1 -1.795 6.441 -1.385 0.00 0.00 -0.246 OA ATOM 12 O LIG 1 0.492 6.441 -1.426 0.00 0.00 -0.246 OA ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 1088 REMARK Name = DCSD001231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.050 -0.580 -0.076 0.00 0.00 +0.061 C ATOM 2 C LIG 1 3.374 -0.595 0.620 0.00 0.00 +0.237 C ATOM 3 C LIG 1 3.248 -0.088 2.062 0.00 0.00 +0.256 C ATOM 4 C LIG 1 2.259 1.089 2.137 0.00 0.00 +0.253 C ATOM 5 O LIG 1 0.961 0.752 1.613 0.00 0.00 -0.469 OA ATOM 6 C LIG 1 0.982 0.031 0.450 0.00 0.00 +0.172 C ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 4.258 0.242 -0.118 0.00 0.00 -0.444 OA BRANCH 7 8 ATOM 8 C LIG 1 5.573 -0.130 -0.111 0.00 0.00 +0.318 C ATOM 9 O LIG 1 6.044 -1.102 0.465 0.00 0.00 -0.250 OA ATOM 10 C LIG 1 6.380 0.837 -0.923 0.00 0.00 +0.121 C ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 3 11 ATOM 11 O LIG 1 2.784 -1.149 2.897 0.00 0.00 -0.444 OA BRANCH 11 12 ATOM 12 C LIG 1 3.756 -1.924 3.460 0.00 0.00 +0.318 C ATOM 13 O LIG 1 4.964 -1.790 3.314 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 3.126 -2.989 4.305 0.00 0.00 +0.121 C ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 4 15 ATOM 15 C LIG 1 2.052 1.574 3.568 0.00 0.00 +0.256 C BRANCH 15 16 ATOM 16 O LIG 1 3.302 1.988 4.089 0.00 0.00 -0.444 OA BRANCH 16 17 ATOM 17 C LIG 1 3.291 2.457 5.377 0.00 0.00 +0.318 C ATOM 18 O LIG 1 2.307 2.544 6.099 0.00 0.00 -0.250 OA ATOM 19 C LIG 1 4.675 2.855 5.792 0.00 0.00 +0.121 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 7 ENDMDL MODEL 1089 REMARK Name = DCSD001232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.071 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.040 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.144 A ATOM 4 F LIG 1 1.770 -1.104 4.016 0.00 0.00 -0.204 F ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.070 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.011 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 4.026 -2.218 -0.082 0.00 0.00 +0.101 C ATOM 9 N LIG 1 4.923 -2.695 -0.642 0.00 0.00 -0.191 NA ENDBRANCH 1 8 BRANCH 5 10 ATOM 10 C LIG 1 -0.363 0.115 2.654 0.00 0.00 +0.236 C ATOM 11 O LIG 1 -1.307 0.655 2.071 0.00 0.00 -0.283 OA ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 1090 REMARK Name = DCSD001233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.020 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.095 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.095 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.306 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.135 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.024 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.011 -2.211 -0.074 0.00 0.00 -0.128 N ATOM 8 H LIG 1 4.724 -2.675 0.452 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.007 -2.230 -1.073 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 1.781 -1.113 4.098 0.00 0.00 +0.082 N ATOM 11 O LIG 1 1.242 -2.087 4.673 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 2.303 -0.166 4.733 0.00 0.00 -0.576 OA ENDBRANCH 4 10 BRANCH 5 13 ATOM 13 N LIG 1 -0.340 0.105 2.613 0.00 0.00 -0.229 N ATOM 14 H LIG 1 -0.338 0.073 3.614 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 -1.419 0.724 1.911 0.00 0.00 +0.148 C BRANCH 15 16 ATOM 16 C LIG 1 -2.417 1.286 2.907 0.00 0.00 +0.205 C BRANCH 16 17 ATOM 17 O LIG 1 -2.948 0.228 3.693 0.00 0.00 -0.218 OA ATOM 18 H LIG 1 -3.579 0.628 4.313 0.00 0.00 +0.000 HD ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 5 13 TORSDOF 6 ENDMDL MODEL 1091 REMARK Name = DCSD001234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.056 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.015 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.015 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.000 A ATOM 8 C LIG 1 5.301 -2.250 0.506 0.00 0.00 +0.001 A ATOM 9 C LIG 1 6.379 -2.824 -0.168 0.00 0.00 +0.015 A ATOM 10 C LIG 1 6.197 -3.372 -1.437 0.00 0.00 +0.056 A ATOM 11 C LIG 1 4.936 -3.348 -2.033 0.00 0.00 +0.015 A ATOM 12 C LIG 1 3.857 -2.774 -1.360 0.00 0.00 +0.001 A BRANCH 10 13 ATOM 13 N LIG 1 7.288 -3.952 -2.118 0.00 0.00 -0.266 N BRANCH 13 14 ATOM 14 C LIG 1 8.388 -4.584 -1.388 0.00 0.00 +0.055 A ATOM 15 C LIG 1 8.136 -5.667 -0.546 0.00 0.00 +0.011 A ATOM 16 C LIG 1 9.184 -6.269 0.150 0.00 0.00 -0.021 A ATOM 17 C LIG 1 8.915 -7.427 1.049 0.00 0.00 +0.031 C ATOM 18 C LIG 1 10.485 -5.788 0.004 0.00 0.00 -0.004 A ATOM 19 C LIG 1 10.738 -4.705 -0.838 0.00 0.00 +0.001 A ATOM 20 C LIG 1 9.689 -4.103 -1.534 0.00 0.00 +0.015 A ENDBRANCH 13 14 BRANCH 13 21 ATOM 21 C LIG 1 7.360 -3.944 -3.580 0.00 0.00 +0.056 A ATOM 22 C LIG 1 7.417 -5.149 -4.281 0.00 0.00 +0.015 A ATOM 23 C LIG 1 7.485 -5.142 -5.675 0.00 0.00 +0.001 A ATOM 24 C LIG 1 7.497 -3.931 -6.366 0.00 0.00 +0.000 A ATOM 25 C LIG 1 7.439 -2.727 -5.665 0.00 0.00 +0.001 A ATOM 26 C LIG 1 7.371 -2.733 -4.272 0.00 0.00 +0.015 A ENDBRANCH 13 21 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 27 ATOM 27 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.266 N BRANCH 27 28 ATOM 28 C LIG 1 -0.165 0.680 3.969 0.00 0.00 +0.055 A ATOM 29 C LIG 1 0.722 1.739 4.162 0.00 0.00 +0.011 A ATOM 30 C LIG 1 0.876 2.296 5.432 0.00 0.00 -0.021 A ATOM 31 C LIG 1 1.823 3.429 5.640 0.00 0.00 +0.031 C ATOM 32 C LIG 1 0.144 1.793 6.508 0.00 0.00 -0.004 A ATOM 33 C LIG 1 -0.742 0.734 6.314 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -0.897 0.177 5.044 0.00 0.00 +0.015 A ENDBRANCH 27 28 BRANCH 27 38 ATOM 35 C LIG 1 -4.204 0.212 0.891 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.558 1.400 1.236 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -2.287 1.361 1.808 0.00 0.00 +0.015 A ATOM 38 C LIG 1 -1.661 0.135 2.036 0.00 0.00 +0.056 A ATOM 39 C LIG 1 -2.307 -1.052 1.691 0.00 0.00 +0.015 A ATOM 40 C LIG 1 -3.579 -1.013 1.118 0.00 0.00 +0.001 A ENDBRANCH 27 38 ENDBRANCH 1 27 TORSDOF 7 ENDMDL MODEL 1092 REMARK Name = DCSD001235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.284 -0.179 5.039 0.00 0.00 +0.087 A ATOM 2 C LIG 1 1.438 1.194 4.848 0.00 0.00 +0.104 A ATOM 3 C LIG 1 0.962 2.090 5.806 0.00 0.00 +0.019 A ATOM 4 C LIG 1 0.332 1.612 6.955 0.00 0.00 +0.002 A ATOM 5 C LIG 1 0.178 0.239 7.146 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.654 -0.656 6.189 0.00 0.00 +0.018 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.074 1.700 3.692 0.00 0.00 -0.127 N ATOM 8 H LIG 1 2.372 1.061 2.984 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 2.128 2.688 3.561 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 1 10 ATOM 10 N LIG 1 1.757 -1.100 4.085 0.00 0.00 -0.211 N ATOM 11 H LIG 1 2.570 -0.776 3.570 0.00 0.00 +0.000 HD BRANCH 10 15 ATOM 12 C LIG 1 0.464 -4.930 2.946 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.457 -3.996 3.421 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -0.027 -2.724 3.800 0.00 0.00 +0.017 A ATOM 15 C LIG 1 1.323 -2.386 3.703 0.00 0.00 +0.070 A ATOM 16 C LIG 1 2.243 -3.321 3.227 0.00 0.00 +0.017 A ATOM 17 C LIG 1 1.813 -4.593 2.848 0.00 0.00 +0.001 A ENDBRANCH 10 15 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 1093 REMARK Name = DCSD001237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.205 -1.521 -0.755 0.00 0.00 +0.183 C ATOM 2 C LIG 1 -2.244 -1.837 -1.554 0.00 0.00 +0.183 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -0.783 -0.228 -0.604 0.00 0.00 -0.115 N ATOM 4 H LIG 1 -1.264 0.487 -1.100 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 -0.011 -0.050 -0.003 0.00 0.00 +0.000 HD ENDBRANCH 1 3 BRANCH 2 6 ATOM 6 N LIG 1 -2.993 -0.966 -2.293 0.00 0.00 -0.115 N ATOM 7 H LIG 1 -2.771 0.004 -2.256 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -3.738 -1.330 -2.846 0.00 0.00 +0.000 HD ENDBRANCH 2 6 BRANCH 1 9 ATOM 9 C LIG 1 -0.475 -2.501 -0.018 0.00 0.00 +0.121 C ATOM 10 N LIG 1 0.121 -3.295 0.583 0.00 0.00 -0.189 NA ENDBRANCH 1 9 BRANCH 2 11 ATOM 11 C LIG 1 -2.683 -3.187 -1.713 0.00 0.00 +0.121 C ATOM 12 N LIG 1 -3.043 -4.283 -1.844 0.00 0.00 -0.189 NA ENDBRANCH 2 11 TORSDOF 4 ENDMDL MODEL 1094 REMARK Name = DCSD001238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.448 -0.443 -0.036 0.00 0.00 +0.070 A ATOM 2 N LIG 1 5.573 0.121 -0.481 0.00 0.00 -0.283 NA ATOM 3 N LIG 1 6.396 -0.933 -0.388 0.00 0.00 -0.217 N ATOM 4 H LIG 1 7.373 -0.876 -0.653 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 5.850 -2.067 0.072 0.00 0.00 -0.217 NA ATOM 6 N LIG 1 4.581 -1.757 0.304 0.00 0.00 -0.283 NA ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 2.926 0.445 0.092 0.00 0.00 -0.136 S BRANCH 7 8 ATOM 8 C LIG 1 1.852 -0.868 0.734 0.00 0.00 +0.055 C ATOM 9 C LIG 1 0.441 -0.350 0.940 0.00 0.00 +0.012 C ENDBRANCH 7 8 ENDBRANCH 1 7 TORSDOF 2 ENDMDL MODEL 1095 REMARK Name = DCSD001239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.024 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.108 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.119 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.215 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.222 A ATOM 6 F LIG 1 0.973 -2.058 4.624 0.00 0.00 -0.183 F ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.051 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -0.067 0.123 -0.288 0.00 0.00 -0.126 N ATOM 9 H LIG 1 -0.933 -0.110 -0.737 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 0.547 0.810 -0.685 0.00 0.00 +0.000 HD ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1096 REMARK Name = DCSD001240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.137 -3.913 3.872 0.00 0.00 +0.000 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.561 -2.261 3.551 0.00 0.00 +0.000 C ATOM 3 N LIG 1 3.904 -3.468 3.229 0.00 0.00 +0.000 NA BRANCH 2 6 ATOM 4 C LIG 1 0.411 -1.800 1.605 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.571 -2.358 2.143 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.359 -1.617 3.023 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.987 -0.317 3.366 0.00 0.00 +0.000 A ATOM 8 O LIG 1 2.696 0.384 4.174 0.00 0.00 -1.000 OA ATOM 9 C LIG 1 0.827 0.241 2.829 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.039 -0.500 1.948 0.00 0.00 +0.000 A ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 C LIG 1 5.479 -5.315 3.400 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 N LIG 1 4.398 -6.232 3.767 0.00 0.00 +0.000 NA ATOM 13 C LIG 1 4.639 -7.451 3.429 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 3.686 -8.540 3.702 0.00 0.00 +0.000 A ATOM 15 C LIG 1 3.932 -9.866 3.344 0.00 0.00 +0.000 A ATOM 16 O LIG 1 5.019 -10.202 2.751 0.00 0.00 -1.000 OA ATOM 17 C LIG 1 2.987 -10.852 3.630 0.00 0.00 +0.000 A ATOM 18 C LIG 1 1.798 -10.513 4.274 0.00 0.00 +0.000 A ATOM 19 C LIG 1 1.552 -9.187 4.632 0.00 0.00 +0.000 A ATOM 20 C LIG 1 2.496 -8.201 4.346 0.00 0.00 +0.000 A ENDBRANCH 13 14 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 1097 REMARK Name = DCSD001241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.086 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.060 A ATOM 3 BR LIG 1 -0.167 0.307 -0.719 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.107 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.208 A ATOM 7 CL LIG 1 0.934 -2.274 4.954 0.00 0.00 -0.055 Cl ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.319 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 2.840 -0.262 3.590 0.00 0.00 +0.083 N ATOM 10 O LIG 1 3.880 -0.938 3.403 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 2.816 0.722 4.367 0.00 0.00 -0.576 OA ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 1098 REMARK Name = DCSD001242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.070 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.000 A ATOM 8 C LIG 1 5.301 -2.250 0.506 0.00 0.00 +0.001 A ATOM 9 C LIG 1 6.379 -2.824 -0.168 0.00 0.00 +0.017 A ATOM 10 C LIG 1 6.197 -3.372 -1.437 0.00 0.00 +0.070 A ATOM 11 C LIG 1 4.936 -3.348 -2.033 0.00 0.00 +0.017 A ATOM 12 C LIG 1 3.857 -2.774 -1.360 0.00 0.00 +0.001 A BRANCH 10 13 ATOM 13 N LIG 1 7.288 -3.952 -2.118 0.00 0.00 -0.212 N ATOM 14 H LIG 1 7.985 -4.356 -1.500 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 7.600 -4.079 -3.485 0.00 0.00 +0.070 A ATOM 16 C LIG 1 7.160 -3.116 -4.393 0.00 0.00 +0.017 A ATOM 17 C LIG 1 7.469 -3.242 -5.748 0.00 0.00 +0.001 A ATOM 18 C LIG 1 8.219 -4.330 -6.194 0.00 0.00 +0.000 A ATOM 19 C LIG 1 8.659 -5.293 -5.286 0.00 0.00 +0.001 A ATOM 20 C LIG 1 8.350 -5.167 -3.931 0.00 0.00 +0.017 A ENDBRANCH 13 15 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 21 ATOM 21 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.212 N ATOM 22 H LIG 1 -0.085 0.465 3.551 0.00 0.00 +0.000 HD BRANCH 21 26 ATOM 23 C LIG 1 -4.371 0.591 1.626 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.655 -0.496 1.125 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -2.311 -0.661 1.460 0.00 0.00 +0.017 A ATOM 26 C LIG 1 -1.684 0.262 2.297 0.00 0.00 +0.070 A ATOM 27 C LIG 1 -2.400 1.349 2.798 0.00 0.00 +0.017 A ATOM 28 C LIG 1 -3.744 1.513 2.463 0.00 0.00 +0.001 A ENDBRANCH 21 26 ENDBRANCH 1 21 TORSDOF 5 ENDMDL MODEL 1099 REMARK Name = DCSD001243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.008 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.053 A ATOM 3 BR LIG 1 -0.168 0.308 -0.718 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.108 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.216 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.218 A ATOM 7 F LIG 1 0.964 -2.063 4.625 0.00 0.00 -0.184 F ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.025 A ATOM 9 C LIG 1 2.887 -0.263 3.647 0.00 0.00 +0.035 C ENDROOT TORSDOF 0 ENDMDL MODEL 1100 REMARK Name = DCSD001244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.088 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.109 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.241 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.106 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.054 A ATOM 6 BR LIG 1 3.214 -0.174 3.852 0.00 0.00 -0.047 Br ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.020 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -0.072 0.131 -0.308 0.00 0.00 +0.102 C ATOM 9 N LIG 1 -0.315 0.579 -1.351 0.00 0.00 -0.191 NA ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 1101 REMARK Name = DCSD001245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.015 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.077 A ATOM 3 CL LIG 1 -0.132 0.244 -0.567 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.110 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.236 NA ATOM 6 CA LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.161 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.027 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 0.988 -2.117 4.742 0.00 0.00 +0.405 C ATOM 9 OXT LIG 1 2.063 -1.792 5.369 0.00 0.00 -0.239 OA ATOM 10 O LIG 1 0.128 -2.946 5.221 0.00 0.00 -0.239 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 1102 REMARK Name = DCSD001246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 -7.505 2.797 0.00 0.00 +0.002 A ATOM 2 C LIG 1 1.027 -6.430 2.660 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.416 -5.297 1.942 0.00 0.00 +0.105 A ATOM 4 N LIG 1 0.571 -4.197 1.778 0.00 0.00 -0.206 N ATOM 5 H LIG 1 -0.353 -4.210 2.186 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 0.992 -3.079 1.054 0.00 0.00 +0.105 A ATOM 7 C LIG 1 2.280 -3.087 0.495 0.00 0.00 +0.160 A ATOM 8 O LIG 1 3.140 -4.161 0.640 0.00 0.00 -0.451 OA ATOM 9 C LIG 1 2.745 -1.994 -0.236 0.00 0.00 +0.039 A ATOM 10 C LIG 1 1.921 -0.884 -0.412 0.00 0.00 +0.003 A ATOM 11 C LIG 1 0.638 -0.868 0.140 0.00 0.00 +0.002 A ATOM 12 C LIG 1 0.173 -1.962 0.872 0.00 0.00 +0.020 A ATOM 13 C LIG 1 2.695 -5.253 1.363 0.00 0.00 +0.160 A ATOM 14 C LIG 1 3.574 -6.328 1.499 0.00 0.00 +0.039 A ATOM 15 C LIG 1 3.176 -7.454 2.218 0.00 0.00 +0.003 A ENDROOT TORSDOF 0 ENDMDL MODEL 1103 REMARK Name = DCSD001247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.004 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.116 A ATOM 4 BR LIG 1 1.073 -2.287 5.122 0.00 0.00 -0.028 Br ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 6 CA LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.161 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.026 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -1.870 -1.709 0.880 0.00 0.00 +0.405 C ATOM 9 OXT LIG 1 -2.113 -1.195 -0.274 0.00 0.00 -0.239 OA ATOM 10 O LIG 1 -2.664 -2.548 1.448 0.00 0.00 -0.239 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 1104 REMARK Name = DCSD001248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.010 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.237 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.115 A ATOM 6 BR LIG 1 1.073 -2.289 5.122 0.00 0.00 -0.028 Br ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.026 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.081 0.149 -0.346 0.00 0.00 +0.389 C ATOM 9 O LIG 1 0.746 0.986 -0.872 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 -1.170 -0.206 -0.938 0.00 0.00 -0.240 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1105 REMARK Name = DCSD001249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.002 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.030 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.098 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.233 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.138 A ATOM 6 CL LIG 1 0.973 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.031 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.084 0.156 -0.362 0.00 0.00 +0.210 C BRANCH 8 9 ATOM 9 O LIG 1 -0.520 1.503 -0.211 0.00 0.00 -0.215 OA ATOM 10 H LIG 1 -0.711 1.835 -1.102 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 1106 REMARK Name = DCSD001250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.233 NA ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.111 A ATOM 4 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.077 A ATOM 5 CL LIG 1 -0.132 0.243 -0.567 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.030 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.930 -2.126 4.694 0.00 0.00 +0.120 C ATOM 9 N LIG 1 1.093 -2.622 5.730 0.00 0.00 -0.189 NA ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 1107 REMARK Name = DCSD001251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.012 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.108 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.222 A ATOM 6 F LIG 1 0.972 -2.059 4.624 0.00 0.00 -0.183 F ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.050 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.081 0.148 -0.346 0.00 0.00 +0.389 C ATOM 9 O LIG 1 0.747 0.984 -0.873 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 -1.169 -0.207 -0.939 0.00 0.00 -0.240 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1108 REMARK Name = DCSD001252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.010 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.062 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.105 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.279 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.063 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.078 0.142 -0.331 0.00 0.00 +0.236 C ATOM 8 O LIG 1 -1.097 -0.142 -0.969 0.00 0.00 -0.283 OA ENDBRANCH 2 7 BRANCH 5 9 ATOM 9 O LIG 1 0.968 -2.076 4.649 0.00 0.00 -0.265 OA ATOM 10 H LIG 1 1.805 -1.744 5.003 0.00 0.00 +0.000 HD ENDBRANCH 5 9 TORSDOF 2 ENDMDL MODEL 1109 REMARK Name = DCSD001253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.016 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.114 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.145 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.002 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 C LIG 1 1.771 -1.109 4.149 0.00 0.00 +0.391 C ATOM 11 O LIG 1 0.771 -0.575 4.758 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 2.747 -1.667 4.775 0.00 0.00 -0.240 OA ENDBRANCH 4 10 BRANCH 5 13 ATOM 13 O LIG 1 -0.298 0.082 2.595 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.310 0.666 1.778 0.00 0.00 +0.253 C ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 1110 REMARK Name = DCSD001254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.670 0.524 -1.147 0.00 0.00 +0.010 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.989 1.950 -0.700 0.00 0.00 +0.088 C BRANCH 2 3 ATOM 3 C LIG 1 -2.062 2.629 -1.535 0.00 0.00 +0.259 C ATOM 4 O LIG 1 -2.608 2.090 -2.495 0.00 0.00 -0.272 OA ATOM 5 N LIG 1 -2.311 3.916 -1.089 0.00 0.00 -0.092 N ATOM 6 H LIG 1 -1.815 4.287 -0.285 0.00 0.00 +0.000 HD BRANCH 5 7 ATOM 7 N LIG 1 -3.244 4.686 -1.752 0.00 0.00 +0.007 NA ATOM 8 H LIG 1 -3.967 4.052 -2.087 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -3.690 5.278 -1.052 0.00 0.00 +0.000 HD ENDBRANCH 5 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 0.409 -0.131 -0.281 0.00 0.00 +0.010 C BRANCH 10 11 ATOM 11 C LIG 1 0.735 -1.540 -0.773 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 1.839 -2.197 0.036 0.00 0.00 +0.259 C ATOM 13 O LIG 1 2.400 -1.646 0.980 0.00 0.00 -0.272 OA ATOM 14 N LIG 1 2.116 -3.472 -0.430 0.00 0.00 -0.092 N ATOM 15 H LIG 1 1.625 -3.887 -1.215 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 N LIG 1 3.097 -4.215 0.193 0.00 0.00 +0.007 NA ATOM 17 H LIG 1 3.077 -3.963 1.181 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 2.805 -5.190 0.146 0.00 0.00 +0.000 HD ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 1111 REMARK Name = DCSD001255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.021 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 -0.174 -0.017 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.038 C BRANCH 9 10 ATOM 10 C LIG 1 3.850 -3.722 -0.436 0.00 0.00 +0.119 C BRANCH 10 11 ATOM 11 C LIG 1 5.010 -4.429 -1.144 0.00 0.00 +0.365 C ATOM 12 O LIG 1 6.011 -3.720 -1.437 0.00 0.00 -0.246 OA ATOM 13 O LIG 1 4.814 -5.662 -1.350 0.00 0.00 -0.246 OA ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 1112 REMARK Name = DCSD001256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.135 1.441 2.894 0.00 0.00 +0.521 C ATOM 2 O LIG 1 0.845 2.114 2.595 0.00 0.00 -0.202 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.393 OA BRANCH 3 8 ATOM 4 C LIG 1 2.895 -1.621 2.004 0.00 0.00 +0.078 A ATOM 5 C LIG 1 2.922 -1.631 0.610 0.00 0.00 +0.290 A ATOM 6 C LIG 1 1.869 -1.068 -0.112 0.00 0.00 +0.078 A ATOM 7 C LIG 1 0.790 -0.495 0.561 0.00 0.00 +0.044 A ATOM 8 C LIG 1 0.764 -0.484 1.956 0.00 0.00 +0.152 A ATOM 9 C LIG 1 1.817 -1.047 2.677 0.00 0.00 +0.044 A BRANCH 5 10 ATOM 10 N LIG 1 4.020 -2.215 -0.076 0.00 0.00 +0.081 N ATOM 11 O LIG 1 4.024 -2.214 -1.330 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 4.956 -2.716 0.592 0.00 0.00 -0.576 OA ENDBRANCH 5 10 ENDBRANCH 3 8 ENDBRANCH 1 3 BRANCH 1 13 ATOM 13 O LIG 1 -1.267 1.889 3.562 0.00 0.00 -0.393 OA BRANCH 13 14 ATOM 14 C LIG 1 -1.208 3.246 3.888 0.00 0.00 +0.152 A ATOM 15 C LIG 1 -0.665 3.646 5.109 0.00 0.00 +0.044 A ATOM 16 C LIG 1 -0.605 5.001 5.436 0.00 0.00 +0.078 A ATOM 17 C LIG 1 -1.089 5.956 4.541 0.00 0.00 +0.290 A ATOM 18 C LIG 1 -1.632 5.556 3.320 0.00 0.00 +0.078 A ATOM 19 C LIG 1 -1.692 4.201 2.994 0.00 0.00 +0.044 A BRANCH 17 20 ATOM 20 N LIG 1 -1.028 7.335 4.873 0.00 0.00 +0.081 N ATOM 21 O LIG 1 -0.536 7.673 5.977 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 -1.469 8.178 4.054 0.00 0.00 -0.576 OA ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 1113 REMARK Name = DCSD001257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.794 -3.142 -2.763 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.516 -2.491 -4.102 0.00 0.00 -0.004 A ATOM 3 C LIG 1 2.073 -1.248 -4.402 0.00 0.00 -0.002 A ATOM 4 C LIG 1 1.819 -0.649 -5.635 0.00 0.00 +0.011 A ATOM 5 C LIG 1 1.007 -1.293 -6.569 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 0.693 -0.554 -8.091 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.450 -2.536 -6.269 0.00 0.00 +0.011 A ATOM 8 C LIG 1 0.704 -3.135 -5.036 0.00 0.00 -0.002 A ENDBRANCH 1 2 BRANCH 1 12 ATOM 9 C LIG 1 5.078 -5.922 -2.842 0.00 0.00 +0.000 A ATOM 10 C LIG 1 3.975 -6.169 -2.025 0.00 0.00 -0.000 A ATOM 11 C LIG 1 2.910 -5.268 -2.000 0.00 0.00 -0.003 A ATOM 12 C LIG 1 2.949 -4.120 -2.791 0.00 0.00 -0.004 A ATOM 13 C LIG 1 4.053 -3.873 -3.608 0.00 0.00 -0.003 A ATOM 14 C LIG 1 5.117 -4.774 -3.634 0.00 0.00 -0.000 A ENDBRANCH 1 12 BRANCH 1 15 ATOM 15 N LIG 1 2.011 -2.130 -1.731 0.00 0.00 -0.264 NA ATOM 16 C LIG 1 2.649 -2.721 -0.548 0.00 0.00 +0.090 C ATOM 17 C LIG 1 2.877 -1.661 0.535 0.00 0.00 +0.090 C ATOM 18 N LIG 1 1.613 -1.012 0.905 0.00 0.00 -0.268 NA ATOM 19 C LIG 1 0.973 -0.423 -0.278 0.00 0.00 +0.090 C ATOM 20 C LIG 1 0.747 -1.482 -1.361 0.00 0.00 +0.090 C BRANCH 18 21 ATOM 21 C LIG 1 1.832 0.001 1.936 0.00 0.00 +0.105 C BRANCH 21 22 ATOM 22 C LIG 1 0.549 0.217 2.717 0.00 0.00 +0.160 C BRANCH 22 23 ATOM 23 O LIG 1 0.776 1.177 3.742 0.00 0.00 -0.341 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.398 1.410 4.507 0.00 0.00 +0.257 C BRANCH 24 25 ATOM 25 C LIG 1 -0.051 2.443 5.567 0.00 0.00 +0.394 C ATOM 26 O LIG 1 -0.228 2.068 6.760 0.00 0.00 -0.243 OA ATOM 27 O LIG 1 0.364 3.550 5.120 0.00 0.00 -0.243 OA ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 1114 REMARK Name = DCSD001258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.644 0.048 0.017 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.625 0.905 -0.005 0.00 0.00 +0.019 C ATOM 3 C LIG 1 -0.770 0.425 -0.013 0.00 0.00 +0.082 C ATOM 4 N LIG 1 -1.625 1.417 -0.036 0.00 0.00 -0.244 NA ATOM 5 C LIG 1 -0.822 2.551 -0.042 0.00 0.00 +0.099 C ATOM 6 C LIG 1 -1.106 -1.039 0.002 0.00 0.00 +0.026 C ATOM 7 C LIG 1 0.146 -1.872 0.026 0.00 0.00 +0.081 C ATOM 8 C LIG 1 0.502 2.324 -0.025 0.00 0.00 +0.022 C ATOM 9 C LIG 1 1.395 -1.378 0.033 0.00 0.00 +0.007 C ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 0.011 -3.381 0.044 0.00 0.00 +0.388 C ATOM 11 O LIG 1 -0.617 -3.850 1.034 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 0.543 -3.977 -0.934 0.00 0.00 -0.241 OA ENDBRANCH 7 10 TORSDOF 1 ENDMDL MODEL 1115 REMARK Name = DCSD001259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.914 0.259 1.506 0.00 0.00 +0.317 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.026 0.053 2.660 0.00 0.00 -0.269 N ATOM 3 C LIG 1 0.330 -0.873 3.758 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -0.908 -0.625 4.569 0.00 0.00 +0.119 C ATOM 5 N LIG 1 -1.712 0.240 4.040 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 -1.096 0.625 2.875 0.00 0.00 +0.181 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 0.431 -0.718 0.437 0.00 0.00 +0.212 C ATOM 8 O LIG 1 0.516 -1.936 0.628 0.00 0.00 -0.290 OA BRANCH 7 9 ATOM 9 C LIG 1 -0.133 -0.152 -0.885 0.00 0.00 +0.057 C ATOM 10 C LIG 1 -1.345 0.748 -0.581 0.00 0.00 +0.007 C ATOM 11 C LIG 1 -0.597 -1.312 -1.776 0.00 0.00 +0.007 C ATOM 12 C LIG 1 0.926 0.692 -1.607 0.00 0.00 +0.007 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 1 13 ATOM 13 O LIG 1 2.300 -0.060 1.654 0.00 0.00 -0.452 OA BRANCH 13 15 ATOM 14 C LIG 1 2.735 2.031 2.735 0.00 0.00 +0.038 A ATOM 15 C LIG 1 3.171 0.945 1.975 0.00 0.00 +0.141 A ATOM 16 C LIG 1 4.496 0.884 1.542 0.00 0.00 +0.038 A ATOM 17 C LIG 1 5.385 1.908 1.869 0.00 0.00 +0.015 A ATOM 18 C LIG 1 4.949 2.994 2.629 0.00 0.00 +0.058 A ATOM 19 CL LIG 1 6.045 4.257 3.033 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 3.624 3.055 3.062 0.00 0.00 +0.015 A ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 1116 REMARK Name = DCSD001260 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.307 -2.007 2.987 0.00 0.00 +0.079 A ATOM 2 C LIG 1 3.177 -2.931 1.950 0.00 0.00 +0.048 A ATOM 3 C LIG 1 2.022 -2.944 1.168 0.00 0.00 +0.155 A ATOM 4 F LIG 1 1.907 -3.837 0.175 0.00 0.00 -0.203 F ATOM 5 C LIG 1 0.996 -2.034 1.424 0.00 0.00 +0.076 A ATOM 6 C LIG 1 1.126 -1.111 2.461 0.00 0.00 +0.018 A ATOM 7 C LIG 1 2.281 -1.097 3.242 0.00 0.00 +0.018 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -0.164 -2.047 0.643 0.00 0.00 -0.301 N ATOM 9 C LIG 1 -1.444 -1.629 1.227 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -2.595 -2.182 0.394 0.00 0.00 +0.164 C ATOM 11 O LIG 1 -2.450 -1.800 -0.974 0.00 0.00 -0.350 OA ATOM 12 C LIG 1 -1.257 -2.356 -1.527 0.00 0.00 +0.164 C ATOM 13 C LIG 1 -0.030 -1.813 -0.802 0.00 0.00 +0.123 C ENDBRANCH 5 8 BRANCH 1 16 ATOM 14 C LIG 1 5.586 -2.811 3.672 0.00 0.00 +0.430 C ATOM 15 O LIG 1 5.775 -3.716 2.868 0.00 0.00 -0.224 OA ATOM 16 N LIG 1 4.463 -1.993 3.768 0.00 0.00 -0.142 N ATOM 17 H LIG 1 4.488 -1.287 4.512 0.00 0.00 +0.000 HD BRANCH 14 18 ATOM 18 O LIG 1 6.502 -2.442 4.661 0.00 0.00 -0.409 OA BRANCH 18 22 ATOM 19 C LIG 1 10.018 -4.718 4.654 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.925 -5.125 5.420 0.00 0.00 +0.003 A ATOM 21 C LIG 1 7.754 -4.367 5.421 0.00 0.00 +0.038 A ATOM 22 C LIG 1 7.676 -3.203 4.657 0.00 0.00 +0.150 A ATOM 23 C LIG 1 8.769 -2.796 3.892 0.00 0.00 +0.038 A ATOM 24 C LIG 1 9.940 -3.554 3.890 0.00 0.00 +0.003 A ENDBRANCH 18 22 ENDBRANCH 14 18 ENDBRANCH 1 16 TORSDOF 4 ENDMDL MODEL 1117 REMARK Name = DCSD001261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.498 0.507 2.377 0.00 0.00 +0.174 A ATOM 2 N LIG 1 3.807 0.167 2.606 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 3.809 -1.147 2.648 0.00 0.00 +0.139 A ATOM 4 N LIG 1 2.558 -1.663 2.457 0.00 0.00 -0.231 N ATOM 5 H LIG 1 2.310 -2.644 2.446 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.704 -0.611 2.281 0.00 0.00 +0.112 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 0.209 -0.804 2.039 0.00 0.00 +0.163 C ATOM 8 C LIG 1 -0.069 -0.821 0.531 0.00 0.00 +0.039 C ATOM 9 C LIG 1 -0.365 -2.067 2.698 0.00 0.00 +0.039 C BRANCH 7 10 ATOM 10 O LIG 1 -0.507 0.301 2.608 0.00 0.00 -0.220 OA ATOM 11 H LIG 1 -1.443 0.133 2.430 0.00 0.00 +0.000 HD ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 1 12 ATOM 12 C LIG 1 2.068 1.868 2.263 0.00 0.00 +0.360 C ATOM 13 O LIG 1 1.104 2.266 1.572 0.00 0.00 -0.243 OA BRANCH 12 14 ATOM 14 O LIG 1 2.841 2.728 3.010 0.00 0.00 -0.444 OA BRANCH 14 15 ATOM 15 C LIG 1 2.510 4.121 2.978 0.00 0.00 +0.209 C ATOM 16 C LIG 1 3.478 4.878 3.861 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 1 12 BRANCH 3 17 ATOM 17 C LIG 1 4.975 -2.022 2.871 0.00 0.00 +0.066 C BRANCH 17 18 ATOM 18 C LIG 1 5.027 -2.591 4.304 0.00 0.00 +0.008 C ATOM 19 C LIG 1 5.147 -1.503 5.360 0.00 0.00 +0.001 C ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 7 ENDMDL MODEL 1118 REMARK Name = DCSD001262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.585 0.316 -2.873 0.00 0.00 +0.076 A ATOM 2 C LIG 1 1.522 -0.675 -2.585 0.00 0.00 +0.155 A ATOM 3 F LIG 1 1.839 -0.965 -1.315 0.00 0.00 -0.203 F ATOM 4 C LIG 1 2.140 -1.374 -3.623 0.00 0.00 +0.046 A ATOM 5 C LIG 1 1.820 -1.080 -4.949 0.00 0.00 +0.059 A ATOM 6 C LIG 1 0.882 -0.088 -5.236 0.00 0.00 +0.016 A ATOM 7 C LIG 1 0.264 0.610 -4.199 0.00 0.00 +0.018 A ENDROOT BRANCH 1 13 ATOM 8 C LIG 1 -1.895 3.000 1.470 0.00 0.00 +0.405 C ATOM 9 O LIG 1 -1.270 3.648 2.307 0.00 0.00 -0.226 OA ATOM 10 N LIG 1 -1.318 2.405 0.344 0.00 0.00 -0.242 N ATOM 11 C LIG 1 0.118 2.512 0.112 0.00 0.00 +0.118 C ATOM 12 C LIG 1 0.676 1.271 -0.581 0.00 0.00 +0.113 C ATOM 13 N LIG 1 -0.033 1.015 -1.839 0.00 0.00 -0.302 N ATOM 14 C LIG 1 -1.392 1.544 -1.990 0.00 0.00 +0.113 C ATOM 15 C LIG 1 -2.091 1.640 -0.634 0.00 0.00 +0.118 C BRANCH 8 16 ATOM 16 O LIG 1 -3.245 2.776 1.544 0.00 0.00 -0.429 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.916 3.347 2.674 0.00 0.00 +0.237 C BRANCH 17 21 ATOM 18 C LIG 1 -8.089 2.375 2.460 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.207 1.523 3.126 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -5.851 1.839 3.195 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -5.375 3.007 2.599 0.00 0.00 +0.021 A ATOM 22 C LIG 1 -6.257 3.859 1.933 0.00 0.00 -0.001 A ATOM 23 C LIG 1 -7.614 3.543 1.864 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 8 16 ENDBRANCH 1 13 BRANCH 5 24 ATOM 24 N LIG 1 2.451 -1.792 -6.008 0.00 0.00 -0.219 N ATOM 25 C LIG 1 2.255 -1.461 -7.395 0.00 0.00 +0.169 C ATOM 26 C LIG 1 2.869 -2.638 -8.116 0.00 0.00 +0.290 C ATOM 27 O LIG 1 3.758 -3.227 -7.162 0.00 0.00 -0.415 OA ATOM 28 C LIG 1 3.401 -2.804 -5.901 0.00 0.00 +0.410 C ATOM 29 O LIG 1 3.914 -3.285 -4.900 0.00 0.00 -0.226 OA BRANCH 26 30 ATOM 30 N LIG 1 1.895 -3.620 -8.508 0.00 0.00 -0.127 N ATOM 31 H LIG 1 1.628 -4.328 -7.826 0.00 0.00 +0.000 HD ATOM 32 C LIG 1 1.298 -3.661 -9.755 0.00 0.00 +0.424 C ATOM 33 O LIG 1 1.516 -2.880 -10.675 0.00 0.00 -0.225 OA BRANCH 32 34 ATOM 34 O LIG 1 0.421 -4.707 -9.817 0.00 0.00 -0.441 OA BRANCH 34 35 ATOM 35 C LIG 1 -0.272 -4.868 -11.060 0.00 0.00 +0.138 C ATOM 36 C LIG 1 -1.091 -3.607 -11.328 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -1.186 -6.084 -10.923 0.00 0.00 +0.044 C ATOM 38 C LIG 1 0.759 -5.093 -12.166 0.00 0.00 +0.044 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 26 30 ENDBRANCH 5 24 TORSDOF 8 ENDMDL MODEL 1119 REMARK Name = DCSD001263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.070 -0.297 -3.515 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.200 -1.815 -3.538 0.00 0.00 -0.004 A ATOM 3 C LIG 1 1.100 -2.614 -3.226 0.00 0.00 -0.003 A ATOM 4 C LIG 1 1.219 -4.003 -3.248 0.00 0.00 -0.000 A ATOM 5 C LIG 1 2.437 -4.594 -3.581 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.538 -3.796 -3.893 0.00 0.00 -0.000 A ATOM 7 C LIG 1 3.419 -2.406 -3.872 0.00 0.00 -0.003 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 1.786 0.318 -4.843 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.470 0.597 -5.215 0.00 0.00 -0.003 A ATOM 10 C LIG 1 0.203 1.172 -6.457 0.00 0.00 -0.000 A ATOM 11 C LIG 1 1.252 1.468 -7.328 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.567 1.190 -6.957 0.00 0.00 -0.000 A ATOM 13 C LIG 1 2.834 0.615 -5.714 0.00 0.00 -0.003 A ENDBRANCH 1 8 BRANCH 1 16 ATOM 14 C LIG 1 1.281 1.327 -0.766 0.00 0.00 +0.201 C ATOM 15 C LIG 1 1.193 1.584 -2.279 0.00 0.00 +0.118 C ATOM 16 N LIG 1 1.060 0.102 -2.517 0.00 0.00 -0.261 NA ATOM 17 C LIG 1 1.640 -0.118 -1.145 0.00 0.00 +0.118 C BRANCH 14 18 ATOM 18 O LIG 1 0.068 1.511 -0.013 0.00 0.00 -0.449 OA BRANCH 18 19 ATOM 19 C LIG 1 -0.345 2.804 0.118 0.00 0.00 +0.333 C ATOM 20 O LIG 1 0.217 3.789 -0.340 0.00 0.00 -0.249 OA BRANCH 19 21 ATOM 21 C LIG 1 -1.619 2.820 0.926 0.00 0.00 +0.214 C BRANCH 21 22 ATOM 22 C LIG 1 -2.147 4.178 1.096 0.00 0.00 +0.085 C ATOM 23 N LIG 1 -2.568 5.251 1.233 0.00 0.00 -0.195 NA ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 1120 REMARK Name = DCSD001264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.790 0.243 1.636 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 P LIG 1 0.063 -0.881 2.970 0.00 0.00 +0.000 P ATOM 3 O LIG 1 0.777 0.134 3.854 0.00 0.00 -0.330 OA ATOM 4 O LIG 1 -1.128 -1.587 3.608 0.00 0.00 -0.330 OA ATOM 5 O LIG 1 0.963 -1.771 2.121 0.00 0.00 -0.330 OA ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 P LIG 1 -1.736 -0.641 0.188 0.00 0.00 +0.000 P ATOM 7 O LIG 1 -0.668 -1.563 -0.387 0.00 0.00 -0.330 OA ATOM 8 O LIG 1 -2.869 -1.346 0.926 0.00 0.00 -0.330 OA ATOM 9 O LIG 1 -2.154 0.525 -0.699 0.00 0.00 -0.330 OA ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 O LIG 1 -1.869 0.817 2.383 0.00 0.00 +0.000 OA ATOM 11 H LIG 1 -2.432 0.084 2.684 0.00 0.00 +0.000 HD ENDBRANCH 1 10 BRANCH 1 12 ATOM 12 C LIG 1 0.098 1.405 1.161 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 1.314 0.994 0.340 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 N LIG 1 2.075 2.178 -0.053 0.00 0.00 +0.000 NA ATOM 15 C LIG 1 1.433 2.847 -1.185 0.00 0.00 +0.000 C BRANCH 14 16 ATOM 16 C LIG 1 3.452 1.815 -0.389 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 4.301 1.622 0.862 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 5.736 1.236 0.506 0.00 0.00 +0.000 C BRANCH 18 20 ATOM 19 C LIG 1 8.015 0.654 1.411 0.00 0.00 +0.000 C ATOM 20 C LIG 1 6.578 1.006 1.761 0.00 0.00 +0.000 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 10 ENDMDL MODEL 1121 REMARK Name = DCSD001265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.350 -1.925 0.507 0.00 0.00 +0.000 N ATOM 2 H LIG 1 5.325 -1.640 1.477 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 6.550 -2.084 -0.159 0.00 0.00 +0.000 C ATOM 4 O LIG 1 6.671 -2.498 -1.309 0.00 0.00 +0.000 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 7.767 -1.740 0.620 0.00 0.00 +0.000 A ATOM 6 C LIG 1 8.651 -0.748 0.212 0.00 0.00 +0.000 A ATOM 7 C LIG 1 8.417 0.028 -1.042 0.00 0.00 +0.000 C ATOM 8 C LIG 1 9.775 -0.467 0.981 0.00 0.00 +0.000 A ATOM 9 C LIG 1 9.968 -1.201 2.140 0.00 0.00 +0.000 A ATOM 10 N LIG 1 9.132 -2.173 2.568 0.00 0.00 +0.000 NA ATOM 11 C LIG 1 8.050 -2.418 1.795 0.00 0.00 +0.000 A BRANCH 9 12 ATOM 12 O LIG 1 11.069 -0.943 2.914 0.00 0.00 +0.000 OA ATOM 13 H LIG 1 11.592 -0.235 2.514 0.00 0.00 +0.000 HD ENDBRANCH 9 12 ENDBRANCH 3 5 BRANCH 1 14 ATOM 14 CA LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.000 C BRANCH 14 16 ATOM 15 C LIG 1 3.768 -2.251 -2.593 0.00 0.00 +0.000 A ATOM 16 C LIG 1 3.872 -1.528 -1.404 0.00 0.00 +0.000 A ATOM 17 C LIG 1 3.786 -0.136 -1.425 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.597 0.533 -2.634 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.493 -0.190 -3.822 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.578 -1.582 -3.802 0.00 0.00 +0.000 A BRANCH 19 21 ATOM 21 O LIG 1 3.309 0.463 -5.003 0.00 0.00 +0.000 OA ATOM 22 H LIG 1 3.271 1.422 -4.854 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 14 16 BRANCH 14 23 ATOM 23 C LIG 1 2.877 -1.987 0.821 0.00 0.00 +0.000 C ATOM 24 OXT LIG 1 3.119 -1.997 2.061 0.00 0.00 -0.500 OA ATOM 25 O LIG 1 1.779 -1.787 0.223 0.00 0.00 -0.500 OA ENDBRANCH 14 23 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 1122 REMARK Name = DCSD001267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.011 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.115 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.203 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.060 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.092 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.326 0.097 2.636 0.00 0.00 -0.128 N ATOM 8 H LIG 1 -0.322 0.117 3.636 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -1.038 0.561 2.110 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.038 -2.223 -0.115 0.00 0.00 +0.344 C ATOM 11 O LIG 1 5.194 -2.291 0.321 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 3.650 -2.696 -1.337 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 4.663 -3.305 -2.145 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 2 10 BRANCH 3 14 ATOM 14 O LIG 1 3.881 -2.228 2.724 0.00 0.00 -0.286 OA ATOM 15 H LIG 1 3.694 -2.155 3.673 0.00 0.00 +0.000 HD ENDBRANCH 3 14 TORSDOF 4 ENDMDL MODEL 1123 REMARK Name = DCSD001268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.409 -0.949 -1.899 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.559 -2.149 -2.601 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.404 -3.318 -1.886 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -0.496 -4.710 -2.326 0.00 0.00 +0.000 C ATOM 5 O LIG 1 -0.739 -5.065 -3.464 0.00 0.00 +0.000 OA ATOM 6 N LIG 1 -0.255 -5.468 -1.206 0.00 0.00 -1.000 N ATOM 7 H LIG 1 -0.253 -6.482 -1.205 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.015 -4.707 -0.086 0.00 0.00 +0.000 C ATOM 9 O LIG 1 0.231 -5.060 1.052 0.00 0.00 +0.000 OA ATOM 10 C LIG 1 -0.112 -3.317 -0.529 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.041 -2.146 0.184 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.112 -0.948 -0.520 0.00 0.00 +0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 1124 REMARK Name = DCSD001271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.159 -4.141 -6.263 0.00 0.00 -0.023 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -0.942 -1.226 -0.720 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -1.379 -2.163 -1.662 0.00 0.00 +0.020 A ATOM 4 C LIG 1 -0.646 -2.352 -2.854 0.00 0.00 +0.088 A ATOM 5 N LIG 1 -0.957 -3.240 -3.873 0.00 0.00 -0.231 NA ATOM 6 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.146 A ATOM 7 S LIG 1 1.200 -2.017 -4.580 0.00 0.00 -0.059 S ATOM 8 C LIG 1 0.507 -1.589 -3.061 0.00 0.00 +0.049 A ATOM 9 C LIG 1 0.952 -0.647 -2.119 0.00 0.00 +0.008 A ATOM 10 C LIG 1 0.209 -0.479 -0.948 0.00 0.00 +0.001 A ENDBRANCH 1 6 BRANCH 1 11 ATOM 11 S LIG 1 -0.063 -6.015 -5.400 0.00 0.00 -0.023 S BRANCH 11 12 ATOM 12 C LIG 1 1.690 -6.245 -5.422 0.00 0.00 +0.146 A ATOM 13 S LIG 1 2.599 -6.486 -3.993 0.00 0.00 -0.059 S ATOM 14 C LIG 1 4.037 -6.595 -4.939 0.00 0.00 +0.049 A ATOM 15 C LIG 1 3.709 -6.437 -6.289 0.00 0.00 +0.088 A ATOM 16 C LIG 1 4.743 -6.492 -7.248 0.00 0.00 +0.020 A ATOM 17 C LIG 1 6.062 -6.701 -6.835 0.00 0.00 +0.002 A ATOM 18 C LIG 1 6.364 -6.855 -5.486 0.00 0.00 +0.001 A ATOM 19 C LIG 1 5.359 -6.805 -4.516 0.00 0.00 +0.008 A ATOM 20 N LIG 1 2.361 -6.238 -6.549 0.00 0.00 -0.231 NA ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 1125 REMARK Name = DCSD001272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.788 0.060 0.587 0.00 0.00 +0.131 C ATOM 2 N LIG 1 0.287 -0.584 0.066 0.00 0.00 -0.242 N ATOM 3 C LIG 1 1.507 0.073 -0.361 0.00 0.00 +0.155 C ATOM 4 S LIG 1 1.074 1.391 -1.520 0.00 0.00 -0.114 S ATOM 5 C LIG 1 0.058 2.285 -0.295 0.00 0.00 +0.086 C ATOM 6 CA LIG 1 1.906 -1.286 -0.980 0.00 0.00 +0.197 C ATOM 7 C LIG 1 0.653 -1.846 -0.242 0.00 0.00 +0.250 C ATOM 8 O LIG 1 0.147 -2.930 -0.074 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 -0.916 1.403 0.482 0.00 0.00 +0.030 C ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 3.137 -1.862 -0.447 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 3.174 -2.849 -0.313 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 3.954 -1.290 -0.429 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 1 13 ATOM 13 C LIG 1 -1.894 -0.766 1.233 0.00 0.00 +0.401 C ATOM 14 OXT LIG 1 -1.775 -0.924 2.476 0.00 0.00 -0.239 OA ATOM 15 O LIG 1 -2.777 -1.177 0.435 0.00 0.00 -0.239 OA ENDBRANCH 1 13 BRANCH 9 16 ATOM 16 C LIG 1 -2.038 2.200 1.102 0.00 0.00 +0.233 C BRANCH 16 17 ATOM 17 O LIG 1 -1.500 3.147 2.001 0.00 0.00 -0.444 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.404 3.951 2.646 0.00 0.00 +0.318 C ATOM 19 O LIG 1 -3.619 3.913 2.507 0.00 0.00 -0.250 OA ATOM 20 C LIG 1 -1.693 4.900 3.563 0.00 0.00 +0.121 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 9 16 TORSDOF 5 ENDMDL MODEL 1126 REMARK Name = DCSD001273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.952 -4.466 -3.491 0.00 0.00 +0.059 A ATOM 2 S LIG 1 -3.271 -4.437 -4.586 0.00 0.00 -0.048 S ATOM 3 C LIG 1 -3.965 -3.156 -3.679 0.00 0.00 +0.201 A ATOM 4 N LIG 1 -3.290 -2.752 -2.626 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 -2.136 -3.504 -2.519 0.00 0.00 +0.117 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 -5.152 -2.627 -4.076 0.00 0.00 -0.100 N ATOM 7 H LIG 1 -5.669 -3.004 -4.878 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -5.623 -1.893 -3.536 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 -1.196 -3.264 -1.426 0.00 0.00 +0.217 C ATOM 10 N LIG 1 -0.636 -2.100 -1.297 0.00 0.00 -0.074 NA BRANCH 9 11 ATOM 11 C LIG 1 -0.868 -4.345 -0.447 0.00 0.00 +0.410 C ATOM 12 O LIG 1 -0.042 -4.019 0.453 0.00 0.00 -0.239 OA ATOM 13 O LIG 1 -1.457 -5.445 -0.647 0.00 0.00 -0.239 OA ENDBRANCH 9 11 BRANCH 10 14 ATOM 14 O LIG 1 -1.048 -1.201 -2.291 0.00 0.00 -0.373 OA ATOM 15 C LIG 1 -0.387 0.035 -2.068 0.00 0.00 +0.288 C ENDBRANCH 10 14 ENDBRANCH 5 9 TORSDOF 4 ENDMDL MODEL 1127 REMARK Name = DCSD001274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.554 -5.126 -5.929 0.00 0.00 +0.248 C ATOM 2 O LIG 1 -2.203 -5.226 -4.910 0.00 0.00 -0.278 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.863 -5.852 -7.210 0.00 0.00 +0.165 C ATOM 4 N LIG 1 -1.385 -7.041 -7.429 0.00 0.00 -0.079 NA BRANCH 3 5 ATOM 5 C LIG 1 -2.764 -5.208 -8.207 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -4.065 -4.862 -7.915 0.00 0.00 +0.038 A ATOM 7 S LIG 1 -4.854 -4.141 -9.252 0.00 0.00 -0.069 S ATOM 8 C LIG 1 -3.454 -4.290 -10.228 0.00 0.00 +0.119 A ATOM 9 C LIG 1 -2.410 -4.877 -9.547 0.00 0.00 +0.027 A BRANCH 8 10 ATOM 10 N LIG 1 -3.440 -3.865 -11.516 0.00 0.00 -0.121 N ATOM 11 H LIG 1 -4.248 -3.393 -11.940 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -2.591 -3.912 -12.092 0.00 0.00 +0.000 HD ENDBRANCH 8 10 ENDBRANCH 3 5 BRANCH 4 13 ATOM 13 O LIG 1 -1.824 -7.562 -8.654 0.00 0.00 -0.373 OA ATOM 14 C LIG 1 -1.258 -8.854 -8.812 0.00 0.00 +0.288 C ENDBRANCH 4 13 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 S LIG 1 -0.126 -4.184 -6.247 0.00 0.00 -0.018 S BRANCH 15 20 ATOM 16 C LIG 1 -3.611 0.930 -7.486 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -3.446 -0.280 -6.806 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.274 -1.042 -7.005 0.00 0.00 +0.088 A ATOM 19 N LIG 1 -1.974 -2.255 -6.402 0.00 0.00 -0.232 NA ATOM 20 C LIG 1 -0.803 -2.675 -6.821 0.00 0.00 +0.143 A ATOM 21 S LIG 1 0.011 -1.675 -7.944 0.00 0.00 -0.060 S ATOM 22 C LIG 1 -1.302 -0.559 -7.887 0.00 0.00 +0.049 A ATOM 23 C LIG 1 -1.462 0.655 -8.574 0.00 0.00 +0.008 A ATOM 24 C LIG 1 -2.631 1.389 -8.359 0.00 0.00 +0.001 A ENDBRANCH 15 20 ENDBRANCH 1 15 TORSDOF 6 ENDMDL MODEL 1128 REMARK Name = DCSD001275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.773 -2.274 -0.443 0.00 0.00 +0.009 C ATOM 2 C LIG 1 -0.483 -0.965 -0.324 0.00 0.00 +0.110 C ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -1.330 -4.564 -3.374 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -2.602 -4.170 -3.791 0.00 0.00 +0.075 A ATOM 5 C LIG 1 -3.275 -3.155 -3.111 0.00 0.00 +0.290 A ATOM 6 C LIG 1 -2.676 -2.534 -2.015 0.00 0.00 +0.075 A ATOM 7 C LIG 1 -1.405 -2.928 -1.598 0.00 0.00 +0.006 A ATOM 8 C LIG 1 -0.732 -3.943 -2.278 0.00 0.00 +0.000 A BRANCH 5 9 ATOM 9 N LIG 1 -4.569 -2.754 -3.535 0.00 0.00 +0.081 N ATOM 10 O LIG 1 -5.158 -1.839 -2.910 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 -5.089 -3.326 -4.524 0.00 0.00 -0.576 OA ENDBRANCH 5 9 ENDBRANCH 1 7 BRANCH 2 12 ATOM 12 C LIG 1 0.164 -0.443 0.918 0.00 0.00 +0.180 C ATOM 13 O LIG 1 -0.026 -0.980 2.008 0.00 0.00 -0.291 OA ATOM 14 C LIG 1 1.062 0.758 0.781 0.00 0.00 +0.077 C ENDBRANCH 2 12 BRANCH 2 15 ATOM 15 C LIG 1 -0.834 -0.089 -1.477 0.00 0.00 +0.344 C ATOM 16 O LIG 1 -0.395 -0.220 -2.611 0.00 0.00 -0.245 OA BRANCH 15 17 ATOM 17 O LIG 1 -1.696 0.875 -1.056 0.00 0.00 -0.449 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.112 1.813 -2.053 0.00 0.00 +0.169 C ATOM 19 C LIG 1 -2.371 3.161 -1.397 0.00 0.00 +0.047 C ATOM 20 C LIG 1 -3.350 1.278 -2.757 0.00 0.00 +0.047 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 2 15 TORSDOF 6 ENDMDL MODEL 1129 REMARK Name = DCSD001276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 4.180 -2.402 2.908 0.00 0.00 +0.102 S ATOM 2 O LIG 1 3.803 -2.421 4.312 0.00 0.00 -0.146 OA ATOM 3 O LIG 1 5.406 -1.751 2.479 0.00 0.00 -0.146 OA ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.007 A ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.003 A ATOM 6 C LIG 1 4.060 -2.235 -0.147 0.00 0.00 +0.032 C ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.121 A ATOM 8 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.003 A ATOM 9 C LIG 1 1.719 -1.083 4.168 0.00 0.00 +0.032 C ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.007 A ATOM 11 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.022 A ATOM 12 C LIG 1 -0.302 0.171 -0.209 0.00 0.00 +0.031 C ENDBRANCH 1 7 BRANCH 1 13 ATOM 13 N LIG 1 4.253 -4.166 2.393 0.00 0.00 -0.100 N ATOM 14 N LIG 1 3.132 -4.951 1.951 0.00 0.00 -0.058 N ATOM 15 H LIG 1 2.179 -4.617 1.874 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 3.704 -6.174 1.691 0.00 0.00 +0.489 A ATOM 17 N LIG 1 5.079 -6.189 1.941 0.00 0.00 -0.137 NA ATOM 18 C LIG 1 5.378 -4.958 2.364 0.00 0.00 +0.228 A BRANCH 16 19 ATOM 19 N LIG 1 2.992 -7.284 1.227 0.00 0.00 +0.123 N ATOM 20 O LIG 1 1.746 -7.194 1.024 0.00 0.00 +0.045 OA ATOM 21 O LIG 1 3.596 -8.375 1.012 0.00 0.00 -0.573 OA ENDBRANCH 16 19 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 1130 REMARK Name = DCSD001277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.070 -0.297 -3.515 0.00 0.00 +0.103 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.252 1.468 -7.328 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.203 1.172 -6.457 0.00 0.00 -0.000 A ATOM 4 C LIG 1 0.470 0.597 -5.215 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.786 0.318 -4.843 0.00 0.00 -0.004 A ATOM 6 C LIG 1 2.834 0.615 -5.714 0.00 0.00 -0.003 A ATOM 7 C LIG 1 2.567 1.190 -6.957 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 2.200 -1.815 -3.538 0.00 0.00 -0.004 A ATOM 9 C LIG 1 1.100 -2.614 -3.226 0.00 0.00 -0.003 A ATOM 10 C LIG 1 1.219 -4.003 -3.248 0.00 0.00 -0.000 A ATOM 11 C LIG 1 2.437 -4.594 -3.581 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.538 -3.796 -3.893 0.00 0.00 -0.000 A ATOM 13 C LIG 1 3.419 -2.406 -3.872 0.00 0.00 -0.003 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 N LIG 1 1.060 0.102 -2.517 0.00 0.00 -0.262 NA ATOM 15 C LIG 1 1.193 1.584 -2.279 0.00 0.00 +0.107 C ATOM 16 C LIG 1 1.281 1.327 -0.766 0.00 0.00 +0.184 C ATOM 17 C LIG 1 1.640 -0.118 -1.145 0.00 0.00 +0.107 C BRANCH 16 18 ATOM 18 O LIG 1 2.282 2.071 -0.047 0.00 0.00 -0.220 OA ATOM 19 H LIG 1 1.899 2.943 0.109 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 1 14 TORSDOF 4 ENDMDL MODEL 1131 REMARK Name = DCSD001278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.122 -1.662 -1.413 0.00 0.00 +0.206 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.230 -2.903 -0.527 0.00 0.00 +0.140 C ATOM 3 CL LIG 1 0.665 -2.738 1.007 0.00 0.00 -0.110 Cl ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.678 -0.397 -0.762 0.00 0.00 +0.160 C BRANCH 4 7 ATOM 5 C LIG 1 -0.114 1.552 -2.199 0.00 0.00 +0.242 C ATOM 6 O LIG 1 1.047 1.687 -1.832 0.00 0.00 -0.273 OA ATOM 7 N LIG 1 -1.010 0.596 -1.751 0.00 0.00 -0.202 N ATOM 8 H LIG 1 -1.950 0.594 -2.140 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.672 2.479 -3.228 0.00 0.00 +0.096 C ENDBRANCH 4 7 ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 O LIG 1 1.249 -1.468 -1.758 0.00 0.00 -0.449 OA BRANCH 10 11 ATOM 11 C LIG 1 1.684 -2.154 -2.854 0.00 0.00 +0.318 C ATOM 12 O LIG 1 1.015 -2.905 -3.551 0.00 0.00 -0.250 OA ATOM 13 C LIG 1 3.133 -1.854 -3.095 0.00 0.00 +0.121 C ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 1132 REMARK Name = DCSD001279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.913 -1.210 -0.969 0.00 0.00 +0.120 A ATOM 2 N LIG 1 3.349 -0.043 -1.592 0.00 0.00 -0.222 NA ATOM 3 C LIG 1 2.375 0.800 -1.424 0.00 0.00 +0.186 A ATOM 4 N LIG 1 1.200 0.143 -0.626 0.00 0.00 -0.239 N ATOM 5 C LIG 1 -0.138 0.790 -0.214 0.00 0.00 +0.342 C ATOM 6 O LIG 1 -0.272 1.955 -0.563 0.00 0.00 -0.245 OA ATOM 7 N LIG 1 -1.327 0.174 0.575 0.00 0.00 -0.239 N ATOM 8 C LIG 1 -1.363 -1.192 1.078 0.00 0.00 +0.107 C ATOM 9 C LIG 1 -2.728 -1.116 1.705 0.00 0.00 +0.120 C ATOM 10 N LIG 1 -3.303 0.037 1.571 0.00 0.00 -0.222 NA ATOM 11 C LIG 1 -2.401 0.799 0.868 0.00 0.00 +0.186 C ATOM 12 C LIG 1 1.694 -1.138 -0.408 0.00 0.00 +0.107 A ENDROOT TORSDOF 0 ENDMDL MODEL 1133 REMARK Name = DCSD001280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.115 -2.056 1.097 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.205 -2.354 2.456 0.00 0.00 +0.024 A ATOM 3 C LIG 1 2.469 -1.340 3.376 0.00 0.00 +0.005 A ATOM 4 C LIG 1 2.644 -0.028 2.937 0.00 0.00 +0.037 A ATOM 5 C LIG 1 2.553 0.270 1.577 0.00 0.00 +0.139 A ATOM 6 C LIG 1 2.289 -0.744 0.657 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.023 -3.723 2.915 0.00 0.00 +0.124 C ATOM 8 S LIG 1 3.242 -4.547 3.716 0.00 0.00 -0.031 S BRANCH 7 9 ATOM 9 N LIG 1 0.815 -4.324 2.643 0.00 0.00 -0.120 N ATOM 10 H LIG 1 0.627 -5.275 2.942 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 0.066 -3.848 2.150 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 2.724 1.560 1.146 0.00 0.00 -0.475 OA BRANCH 12 13 ATOM 13 C LIG 1 2.020 1.941 -0.029 0.00 0.00 +0.205 C BRANCH 13 14 ATOM 14 C LIG 1 1.704 3.439 0.016 0.00 0.00 +0.044 C ATOM 15 C LIG 1 0.885 3.847 -1.206 0.00 0.00 +0.004 C ATOM 16 C LIG 1 2.983 4.276 0.102 0.00 0.00 +0.004 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 5 ENDMDL MODEL 1134 REMARK Name = DCSD001281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.211 -1.910 -0.213 0.00 0.00 +0.138 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.328 -3.163 -2.048 0.00 0.00 +0.092 C ATOM 3 N LIG 1 -0.272 -2.053 -1.669 0.00 0.00 -0.212 NA ATOM 4 N LIG 1 -0.383 -4.268 -2.444 0.00 0.00 -0.212 NA BRANCH 4 5 ATOM 5 C LIG 1 -0.380 -5.290 -1.394 0.00 0.00 +0.137 C ATOM 6 C LIG 1 -0.474 -6.658 -2.036 0.00 0.00 +0.029 C ENDBRANCH 4 5 ENDBRANCH 1 3 BRANCH 1 7 ATOM 7 C LIG 1 -0.144 -0.432 0.160 0.00 0.00 +0.044 C BRANCH 7 8 ATOM 8 C LIG 1 -1.369 0.345 -0.324 0.00 0.00 +0.074 C BRANCH 8 9 ATOM 9 N LIG 1 -1.266 1.746 0.073 0.00 0.00 -0.270 NA ATOM 10 C LIG 1 -0.370 2.471 -0.829 0.00 0.00 +0.090 C ATOM 11 C LIG 1 -2.588 2.374 0.090 0.00 0.00 +0.090 C ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 TORSDOF 5 ENDMDL MODEL 1135 REMARK Name = DCSD001282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.013 -0.635 0.457 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.885 -1.187 1.400 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.365 -1.526 2.635 0.00 0.00 +0.000 A ATOM 4 C LIG 1 0.988 -1.319 2.937 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.777 -1.778 4.303 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.993 -2.240 4.788 0.00 0.00 +0.000 A ATOM 7 C LIG 1 2.195 -2.760 6.064 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.058 -2.806 6.895 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -0.188 -2.342 6.421 0.00 0.00 +0.000 A ATOM 10 C LIG 1 3.509 -3.173 6.358 0.00 0.00 +0.000 A ATOM 11 C LIG 1 4.527 -3.049 5.388 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.268 -2.515 4.113 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.336 -1.825 5.122 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.126 -0.774 2.005 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.980 -2.108 3.820 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.652 -0.431 0.756 0.00 0.00 +0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 1136 REMARK Name = DCSD001283 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.368 2.435 -0.128 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.962 2.055 -0.356 0.00 0.00 +0.101 A ATOM 3 N LIG 1 -1.411 0.776 -0.338 0.00 0.00 -0.222 NA ATOM 4 C LIG 1 -0.442 -0.103 -0.078 0.00 0.00 +0.212 A ATOM 5 N LIG 1 -0.504 -1.464 0.023 0.00 0.00 -0.065 N ATOM 6 N LIG 1 0.761 -2.022 0.314 0.00 0.00 -0.034 NA ATOM 7 N LIG 1 1.600 -1.056 0.398 0.00 0.00 -0.125 NA ATOM 8 C LIG 1 0.888 0.139 0.161 0.00 0.00 +0.142 A ATOM 9 C LIG 1 1.321 1.447 0.138 0.00 0.00 +0.026 A ENDROOT BRANCH 5 10 ATOM 10 O LIG 1 -1.620 -2.208 -0.133 0.00 0.00 -0.058 OA ATOM 11 H LIG 1 -1.269 -3.105 0.009 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 1 ENDMDL MODEL 1137 REMARK Name = DCSD001284 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.556 -0.594 1.520 0.00 0.00 +0.121 C ATOM 2 C LIG 1 -2.853 0.206 1.366 0.00 0.00 +0.100 C ATOM 3 N LIG 1 -4.002 -0.509 1.927 0.00 0.00 -0.217 NA ATOM 4 H LIG 1 -4.118 -1.390 1.425 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -3.797 -0.798 3.348 0.00 0.00 +0.089 C ATOM 6 C LIG 1 -2.541 -1.637 3.582 0.00 0.00 +0.019 C ATOM 7 C LIG 1 -1.309 -0.964 2.983 0.00 0.00 +0.014 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -0.410 0.215 0.996 0.00 0.00 +0.366 C ATOM 9 O LIG 1 0.205 -0.305 0.023 0.00 0.00 -0.246 OA ATOM 10 O LIG 1 -0.206 1.310 1.592 0.00 0.00 -0.246 OA ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 1138 REMARK Name = DCSD001285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.027 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.158 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.309 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.114 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.145 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.039 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.003 -2.205 -0.098 0.00 0.00 -0.122 N ATOM 8 H LIG 1 4.722 -2.672 0.413 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.979 -2.214 -1.096 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 N LIG 1 3.922 -2.251 2.761 0.00 0.00 +0.082 N ATOM 11 O LIG 1 4.895 -1.544 3.115 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 3.837 -3.467 3.053 0.00 0.00 -0.576 OA ENDBRANCH 3 10 BRANCH 5 13 ATOM 13 O LIG 1 -0.289 0.076 2.611 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.312 0.667 1.812 0.00 0.00 +0.253 C ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 1139 REMARK Name = DCSD001286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PRO A 1 0.419 -0.203 -0.794 0.00 0.00 +0.176 C ATOM 2 N PRO A 1 0.827 0.776 0.212 0.00 0.00 -0.208 NA ATOM 3 H PRO A 1 0.309 1.646 0.079 0.00 0.00 +0.000 HD ATOM 4 CD PRO A 1 0.439 0.223 1.506 0.00 0.00 +0.089 C ATOM 5 CG PRO A 1 -0.906 -0.405 1.207 0.00 0.00 +0.021 C ATOM 6 CB PRO A 1 -0.707 -1.014 -0.172 0.00 0.00 +0.030 C ENDROOT BRANCH 1 7 ATOM 7 C PRO A 1 -0.072 0.622 -1.960 0.00 0.00 +0.380 C ATOM 8 OXT PRO A 1 0.557 0.440 -3.041 0.00 0.00 -0.244 OA ATOM 9 O PRO A 1 -1.046 1.386 -1.709 0.00 0.00 -0.244 OA ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 1140 REMARK Name = DCSD001287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.073 -2.246 -0.112 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.004 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.004 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.030 A ATOM 7 I LIG 1 -0.844 0.368 2.957 0.00 0.00 -0.043 I ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.005 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 CA LIG 1 3.857 -3.728 -0.443 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 5.034 -4.239 -1.194 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 5.191 -5.211 -1.163 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.456 -3.618 -1.832 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 3.759 -4.687 0.751 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 2.731 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 4.730 -4.623 1.558 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1141 REMARK Name = DCSD001288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.005 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.114 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.005 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.007 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.023 A ENDROOT BRANCH 3 7 ATOM 7 S LIG 1 4.180 -2.402 2.908 0.00 0.00 +0.080 S ATOM 8 CL LIG 1 5.833 -1.487 2.125 0.00 0.00 +0.060 Cl ATOM 9 O LIG 1 4.127 -1.974 4.290 0.00 0.00 -0.153 OA ATOM 10 O LIG 1 4.269 -3.797 2.528 0.00 0.00 -0.153 OA ENDBRANCH 3 7 BRANCH 2 11 ATOM 11 C LIG 1 4.060 -2.235 -0.147 0.00 0.00 +0.024 C ATOM 12 C LIG 1 3.614 -3.399 -1.049 0.00 0.00 +0.005 C ATOM 13 C LIG 1 4.830 -1.192 -0.978 0.00 0.00 +0.005 C ENDBRANCH 2 11 BRANCH 4 14 ATOM 14 C LIG 1 1.719 -1.083 4.168 0.00 0.00 +0.024 C ATOM 15 C LIG 1 1.717 0.339 4.759 0.00 0.00 +0.005 C ATOM 16 C LIG 1 0.500 -1.868 4.686 0.00 0.00 +0.005 C ENDBRANCH 4 14 BRANCH 6 17 ATOM 17 C LIG 1 -0.302 0.171 -0.209 0.00 0.00 +0.022 C ATOM 18 C LIG 1 0.174 1.374 -1.045 0.00 0.00 +0.005 C ATOM 19 C LIG 1 -1.041 -0.834 -1.113 0.00 0.00 +0.005 C ENDBRANCH 6 17 TORSDOF 4 ENDMDL MODEL 1142 REMARK Name = DCSD001289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.389 0.131 2.674 0.00 0.00 +0.057 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.005 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 4 C LIG 1 4.074 -2.244 -0.111 0.00 0.00 +0.031 C ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.005 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.004 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.020 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 CA LIG 1 -0.175 1.613 3.004 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 -1.388 2.146 3.678 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 -1.267 2.945 4.241 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 -2.256 1.802 3.365 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 0.950 1.936 3.997 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 1.816 2.769 3.608 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 0.873 1.317 5.098 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1143 REMARK Name = DCSD001290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.591 -1.823 0.989 0.00 0.00 +0.035 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.351 -0.621 0.835 0.00 0.00 +0.028 C BRANCH 2 6 ATOM 3 C LIG 1 -0.589 1.865 4.333 0.00 0.00 +0.000 A ATOM 4 C LIG 1 0.369 2.129 3.353 0.00 0.00 -0.000 A ATOM 5 C LIG 1 0.446 1.322 2.218 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -0.435 0.251 2.062 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -1.392 -0.013 3.042 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -1.469 0.794 4.177 0.00 0.00 -0.000 A ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 CA LIG 1 0.637 -2.756 -0.229 0.00 0.00 +0.195 C BRANCH 9 10 ATOM 10 N LIG 1 1.457 -3.909 0.073 0.00 0.00 -0.121 NA ATOM 11 H1 LIG 1 1.454 -4.271 1.009 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 1.843 -4.438 -0.687 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 1.149 -2.072 -1.507 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 0.366 -2.091 -2.497 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 2.300 -1.557 -1.403 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1144 REMARK Name = DCSD001291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.883 -1.042 -0.135 0.00 0.00 +0.013 C ATOM 2 C LIG 1 2.880 -1.706 0.572 0.00 0.00 +0.082 C ATOM 3 C LIG 1 2.753 -1.832 1.948 0.00 0.00 +0.287 C ATOM 4 CL LIG 1 4.006 -2.662 2.807 0.00 0.00 -0.011 Cl ATOM 5 N LIG 1 1.685 -1.319 2.574 0.00 0.00 -0.149 NA ATOM 6 C LIG 1 1.545 -1.448 4.025 0.00 0.00 +0.409 C ATOM 7 C LIG 1 0.710 -0.675 1.917 0.00 0.00 +0.291 C ATOM 8 C LIG 1 0.784 -0.520 0.540 0.00 0.00 +0.076 C ENDROOT TORSDOF 0 ENDMDL MODEL 1145 REMARK Name = DCSD001292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.053 1.260 -3.325 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.957 0.295 -2.892 0.00 0.00 +0.001 A ATOM 3 C LIG 1 0.907 -0.187 -1.574 0.00 0.00 +0.014 A ATOM 4 C LIG 1 1.872 -1.202 -1.168 0.00 0.00 +0.001 C ATOM 5 C LIG 1 1.945 -1.554 0.116 0.00 0.00 +0.025 C ATOM 6 C LIG 1 1.062 -0.985 1.175 0.00 0.00 +0.224 C ATOM 7 N LIG 1 -0.115 -0.243 0.672 0.00 0.00 -0.198 N ATOM 8 C LIG 1 -1.236 -0.077 1.518 0.00 0.00 +0.411 C ATOM 9 O LIG 1 -2.277 0.511 1.238 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -0.070 0.284 -0.673 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -0.959 1.271 -1.130 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -0.899 1.752 -2.442 0.00 0.00 +0.001 A ENDROOT BRANCH 6 13 ATOM 13 O LIG 1 1.848 -0.117 1.988 0.00 0.00 -0.334 OA BRANCH 13 14 ATOM 14 C LIG 1 2.612 -0.847 2.937 0.00 0.00 +0.144 C ATOM 15 C LIG 1 3.423 0.124 3.769 0.00 0.00 +0.035 C ENDBRANCH 13 14 ENDBRANCH 6 13 BRANCH 8 16 ATOM 16 O LIG 1 -1.054 -0.683 2.739 0.00 0.00 -0.434 OA BRANCH 16 17 ATOM 17 C LIG 1 -2.144 -0.591 3.664 0.00 0.00 +0.210 C ATOM 18 C LIG 1 -1.768 -1.310 4.942 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 8 16 TORSDOF 4 ENDMDL MODEL 1146 REMARK Name = DCSD001293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.075 -2.243 -0.111 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.002 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.029 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 7 F LIG 1 -0.271 0.069 2.602 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.029 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 CA LIG 1 3.863 -3.726 -0.443 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 5.041 -4.234 -1.193 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 5.200 -5.206 -1.162 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.462 -3.613 -1.831 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 3.766 -4.685 0.752 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 2.740 -5.419 0.796 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 4.738 -4.618 1.559 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1147 REMARK Name = DCSD001294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.075 -2.243 -0.111 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.002 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.029 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 7 F LIG 1 -0.271 0.069 2.602 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.029 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 CA LIG 1 3.863 -3.726 -0.443 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 5.041 -4.234 -1.193 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 5.200 -5.206 -1.162 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.462 -3.613 -1.831 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 3.766 -4.685 0.752 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 2.740 -5.419 0.796 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 4.738 -4.618 1.559 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1148 REMARK Name = DCSD001295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.390 0.129 2.674 0.00 0.00 +0.057 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.030 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.140 A ATOM 5 F LIG 1 3.873 -2.223 2.694 0.00 0.00 -0.204 F ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.025 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.018 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 CA LIG 1 -0.177 1.611 3.005 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 -1.391 2.143 3.678 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 -1.271 2.941 4.242 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 -2.259 1.798 3.364 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 0.946 1.935 4.000 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 1.812 2.768 3.612 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 0.869 1.314 5.099 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1149 REMARK Name = DCSD001297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.095 0.384 1.956 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.728 0.792 0.676 0.00 0.00 +0.006 A ATOM 3 C LIG 1 0.547 0.299 0.118 0.00 0.00 +0.079 A ATOM 4 C LIG 1 0.134 0.705 -1.215 0.00 0.00 +0.307 A ATOM 5 O LIG 1 0.688 1.462 -1.986 0.00 0.00 -0.263 OA ATOM 6 N LIG 1 -1.192 0.054 -1.650 0.00 0.00 -0.044 N ATOM 7 N LIG 1 -1.919 -0.828 -0.853 0.00 0.00 -0.033 NA ATOM 8 N LIG 1 -1.490 -1.126 0.287 0.00 0.00 -0.128 NA ATOM 9 C LIG 1 -0.285 -0.594 0.800 0.00 0.00 +0.109 A ATOM 10 C LIG 1 0.106 -0.989 2.086 0.00 0.00 +0.021 A ATOM 11 C LIG 1 1.286 -0.505 2.660 0.00 0.00 +0.002 A ENDROOT BRANCH 6 12 ATOM 12 O LIG 1 -1.718 0.337 -2.879 0.00 0.00 -0.056 OA ATOM 13 H LIG 1 -0.997 0.027 -3.450 0.00 0.00 +0.000 HD ENDBRANCH 6 12 TORSDOF 1 ENDMDL MODEL 1150 REMARK Name = DCSD001298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.564 -4.425 -2.383 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.859 -4.262 -1.890 0.00 0.00 -0.020 A ATOM 3 C LIG 1 3.939 -4.207 -2.771 0.00 0.00 +0.002 A ATOM 4 C LIG 1 3.724 -4.315 -4.145 0.00 0.00 +0.075 A ATOM 5 C LIG 1 2.430 -4.478 -4.638 0.00 0.00 +0.290 A ATOM 6 C LIG 1 1.349 -4.533 -3.757 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 2.211 -4.587 -6.037 0.00 0.00 +0.081 N ATOM 8 O LIG 1 3.196 -4.535 -6.812 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 1.039 -4.732 -6.460 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C BRANCH 10 11 ATOM 11 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C BRANCH 11 12 ATOM 12 N LIG 1 4.109 -1.899 -0.397 0.00 0.00 -0.121 NA ATOM 13 H LIG 1 4.010 -0.898 -0.390 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 5.002 -2.323 -0.583 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 1.681 -2.069 -0.046 0.00 0.00 +0.335 C ATOM 16 O LIG 1 1.518 -1.036 -0.688 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 0.694 -2.763 0.588 0.00 0.00 -0.443 OA ATOM 18 C LIG 1 -0.623 -2.215 0.474 0.00 0.00 +0.256 C ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 6 ENDMDL MODEL 1151 REMARK Name = DCSD001299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.988 -2.289 2.769 0.00 0.00 +0.059 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.002 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.007 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.136 A ATOM 6 F LIG 1 1.750 -1.094 4.015 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.029 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDBRANCH 1 4 BRANCH 1 9 ATOM 9 CA LIG 1 5.118 -1.313 3.120 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 6.151 -2.025 3.917 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 7.059 -1.643 3.908 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.829 -2.701 4.556 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 5.916 -0.741 1.940 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 5.992 0.518 1.876 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 6.403 -1.612 1.163 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1152 REMARK Name = DCSD001300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.004 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.004 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 7 BR LIG 1 -0.698 0.292 2.867 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 CA LIG 1 3.861 -3.726 -0.444 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 5.038 -4.235 -1.195 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 5.197 -5.207 -1.164 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.459 -3.614 -1.833 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 3.764 -4.686 0.750 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 2.737 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 4.736 -4.620 1.558 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1153 REMARK Name = DCSD001301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.123 C ATOM 2 CL LIG 1 1.679 0.694 4.761 0.00 0.00 -0.103 Cl ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.883 -1.035 -0.113 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.140 -0.077 0.578 0.00 0.00 -0.000 A ATOM 5 C LIG 1 1.099 -0.099 1.972 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.001 A ATOM 7 C LIG 1 2.542 -2.037 1.985 0.00 0.00 -0.003 A ATOM 8 C LIG 1 2.584 -2.015 0.591 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 0.462 -1.761 4.784 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -0.020 -1.328 6.019 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -1.163 -1.911 6.565 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -1.825 -2.927 5.876 0.00 0.00 +0.139 A ATOM 13 C LIG 1 -1.344 -3.360 4.641 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -0.200 -2.777 4.095 0.00 0.00 +0.001 A BRANCH 12 15 ATOM 15 O LIG 1 -2.942 -3.495 6.408 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 -3.380 -3.004 7.674 0.00 0.00 +0.253 C ENDBRANCH 12 15 ENDBRANCH 1 9 BRANCH 1 17 ATOM 17 C LIG 1 3.048 -1.678 4.863 0.00 0.00 -0.001 A ATOM 18 C LIG 1 2.955 -2.801 5.685 0.00 0.00 +0.001 A ATOM 19 C LIG 1 4.098 -3.311 6.300 0.00 0.00 +0.037 A ATOM 20 C LIG 1 5.334 -2.698 6.094 0.00 0.00 +0.139 A ATOM 21 C LIG 1 5.426 -1.575 5.272 0.00 0.00 +0.037 A ATOM 22 C LIG 1 4.283 -1.065 4.656 0.00 0.00 +0.001 A BRANCH 20 23 ATOM 23 O LIG 1 6.450 -3.196 6.693 0.00 0.00 -0.471 OA ATOM 24 C LIG 1 6.283 -4.346 7.521 0.00 0.00 +0.253 C ENDBRANCH 20 23 ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 1154 REMARK Name = DCSD001302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.566 0.245 0.472 0.00 0.00 +0.178 C ATOM 2 N LIG 1 -0.983 -0.955 0.270 0.00 0.00 -0.211 NA ATOM 3 C LIG 1 0.102 -1.559 -0.317 0.00 0.00 +0.200 C ATOM 4 N LIG 1 1.170 -0.839 -0.503 0.00 0.00 -0.211 NA ATOM 5 C LIG 1 0.824 0.495 0.036 0.00 0.00 +0.178 C ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -1.464 1.155 1.098 0.00 0.00 +0.122 C ATOM 7 N LIG 1 -2.197 1.897 1.607 0.00 0.00 -0.189 NA ENDBRANCH 1 6 BRANCH 5 8 ATOM 8 C LIG 1 0.917 1.458 -1.056 0.00 0.00 +0.122 C ATOM 9 N LIG 1 0.992 2.224 -1.925 0.00 0.00 -0.189 NA ENDBRANCH 5 8 TORSDOF 2 ENDMDL MODEL 1155 REMARK Name = DCSD001303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.390 0.129 2.674 0.00 0.00 +0.057 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.030 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.140 A ATOM 5 F LIG 1 3.873 -2.223 2.694 0.00 0.00 -0.204 F ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.025 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.018 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 CA LIG 1 -0.177 1.611 3.005 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 -1.391 2.143 3.678 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 -1.271 2.941 4.242 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 -2.259 1.798 3.364 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 0.946 1.935 4.000 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 1.812 2.768 3.612 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 0.869 1.314 5.099 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1156 REMARK Name = DCSD001305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.154 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -2.399 4.273 7.369 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -3.482 3.447 7.671 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -3.704 2.288 6.928 0.00 0.00 -0.003 A ATOM 5 C LIG 1 -2.841 1.953 5.884 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -1.758 2.779 5.582 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -1.537 3.938 6.325 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.163 N ATOM 9 H LIG 1 -1.446 0.363 3.769 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.128 -0.806 5.438 0.00 0.00 +0.421 C ATOM 11 O LIG 1 -1.462 -1.219 6.544 0.00 0.00 -0.225 OA BRANCH 10 12 ATOM 12 O LIG 1 0.012 -1.184 4.783 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 0.843 -2.125 5.464 0.00 0.00 +0.138 C ATOM 14 C LIG 1 1.297 -1.506 6.785 0.00 0.00 +0.044 C ATOM 15 C LIG 1 2.043 -2.414 4.565 0.00 0.00 +0.044 C ATOM 16 C LIG 1 0.035 -3.399 5.709 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 8 BRANCH 1 17 ATOM 17 C LIG 1 -3.984 0.940 3.865 0.00 0.00 +0.208 C BRANCH 17 18 ATOM 18 O LIG 1 -3.353 1.874 2.994 0.00 0.00 -0.218 OA ATOM 19 H LIG 1 -3.954 2.001 2.242 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 6 ENDMDL MODEL 1157 REMARK Name = DCSD001306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.002 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.011 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.002 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.058 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.073 -2.204 -1.391 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.002 -2.779 0.585 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.388 0.132 2.674 0.00 0.00 +0.209 C BRANCH 10 11 ATOM 11 O LIG 1 -0.266 1.548 2.636 0.00 0.00 -0.215 OA ATOM 12 H LIG 1 -1.032 1.907 3.113 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 1158 REMARK Name = DCSD001307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.304 -1.685 0.225 0.00 0.00 +0.322 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.269 -2.462 1.140 0.00 0.00 +0.409 C ATOM 3 O LIG 1 -2.214 -3.720 1.024 0.00 0.00 -0.241 OA ATOM 4 O LIG 1 -3.019 -1.764 1.877 0.00 0.00 -0.241 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 -0.210 -2.545 -0.100 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 0.286 -2.420 -1.359 0.00 0.00 +0.342 C ATOM 7 O LIG 1 -0.114 -1.651 -2.219 0.00 0.00 -0.245 OA BRANCH 6 11 ATOM 8 C LIG 1 3.527 -5.139 -1.968 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.871 -5.101 -0.738 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.813 -4.213 -0.539 0.00 0.00 +0.006 A ATOM 11 C LIG 1 1.412 -3.364 -1.571 0.00 0.00 +0.076 A ATOM 12 C LIG 1 2.068 -3.402 -2.801 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.126 -4.290 -3.000 0.00 0.00 +0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 14 ATOM 14 C LIG 1 -0.740 -0.359 0.727 0.00 0.00 +0.322 C BRANCH 14 15 ATOM 15 C LIG 1 0.084 -0.361 2.028 0.00 0.00 +0.409 C ATOM 16 O LIG 1 -0.007 0.696 2.717 0.00 0.00 -0.241 OA ATOM 17 O LIG 1 0.772 -1.396 2.249 0.00 0.00 -0.241 OA ENDBRANCH 14 15 BRANCH 14 18 ATOM 18 O LIG 1 -1.823 0.559 0.887 0.00 0.00 -0.433 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.168 1.264 -0.222 0.00 0.00 +0.342 C ATOM 20 O LIG 1 -1.642 1.184 -1.321 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 C LIG 1 -3.299 2.179 0.075 0.00 0.00 +0.076 A ATOM 22 C LIG 1 -3.849 2.215 1.356 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -4.912 3.074 1.635 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.426 3.897 0.632 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.876 3.860 -0.649 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.813 3.001 -0.928 0.00 0.00 +0.006 A ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 1159 REMARK Name = DCSD001308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.274 -1.314 -0.704 0.00 0.00 +0.023 A ATOM 2 C LIG 1 0.876 -0.174 -0.033 0.00 0.00 +0.124 A ATOM 3 N LIG 1 1.670 0.788 0.629 0.00 0.00 -0.127 NA ATOM 4 N LIG 1 0.880 1.674 1.110 0.00 0.00 -0.036 NA ATOM 5 N LIG 1 -0.445 1.306 0.770 0.00 0.00 -0.083 N ATOM 6 C LIG 1 -0.465 0.142 0.049 0.00 0.00 +0.132 A ATOM 7 C LIG 1 -1.478 -0.608 -0.501 0.00 0.00 +0.035 A ATOM 8 C LIG 1 -1.084 -1.762 -1.181 0.00 0.00 +0.059 A ATOM 9 CL LIG 1 -2.276 -2.772 -1.907 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 0.279 -2.112 -1.282 0.00 0.00 +0.013 A ENDROOT BRANCH 5 11 ATOM 11 O LIG 1 -1.527 2.031 1.126 0.00 0.00 -0.059 OA ATOM 12 H LIG 1 -1.109 2.763 1.614 0.00 0.00 +0.000 HD ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 1160 REMARK Name = DCSD001309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.403 -0.669 -1.212 0.00 0.00 -0.036 OA ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 5.711 0.700 -3.749 0.00 0.00 -0.232 C ATOM 3 C LIG 1 4.691 -0.054 -4.208 0.00 0.00 -0.154 C ATOM 4 N LIG 1 3.562 -0.385 -3.474 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 3.586 0.110 -2.286 0.00 0.00 +0.213 C ATOM 6 N LIG 1 2.581 0.012 -1.147 0.00 0.00 -0.054 N ATOM 7 N LIG 1 3.041 0.696 -0.093 0.00 0.00 -0.033 NA ATOM 8 N LIG 1 4.325 1.259 -0.470 0.00 0.00 -0.125 NA ATOM 9 C LIG 1 4.607 0.935 -1.653 0.00 0.00 +0.143 C ATOM 10 C LIG 1 5.673 1.228 -2.396 0.00 0.00 -0.229 C ENDBRANCH 1 6 BRANCH 1 11 ATOM 11 P LIG 1 0.197 -0.075 -0.291 0.00 0.00 +0.412 P BRANCH 11 12 ATOM 12 N LIG 1 0.625 -0.149 1.313 0.00 0.00 -0.095 NA ATOM 13 C LIG 1 1.324 -1.331 1.821 0.00 0.00 +0.140 C ATOM 14 C LIG 1 -0.299 0.328 2.344 0.00 0.00 +0.140 C ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 N LIG 1 -1.139 -1.017 -0.603 0.00 0.00 -0.095 NA ATOM 16 C LIG 1 -2.431 -0.676 -0.011 0.00 0.00 +0.140 C ATOM 17 C LIG 1 -1.006 -2.470 -0.680 0.00 0.00 +0.140 C ENDBRANCH 11 15 BRANCH 11 18 ATOM 18 N LIG 1 -0.110 1.489 -0.787 0.00 0.00 -0.095 NA ATOM 19 C LIG 1 0.739 2.589 -0.322 0.00 0.00 +0.669 C ATOM 20 C LIG 1 -0.420 1.711 -2.204 0.00 0.00 -0.625 C ENDBRANCH 11 18 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 1161 REMARK Name = DCSD001310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.324 OA ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.204 -0.232 -0.293 0.00 0.00 +0.256 C ATOM 3 C LIG 1 0.439 -1.035 0.758 0.00 0.00 +0.268 C ATOM 4 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.281 C ATOM 5 O LIG 1 -1.538 0.333 0.374 0.00 0.00 -0.323 OA ATOM 6 C LIG 1 -0.848 1.212 -0.516 0.00 0.00 +0.205 C ATOM 7 C LIG 1 0.247 0.451 -1.271 0.00 0.00 +0.243 C BRANCH 3 8 ATOM 8 O LIG 1 1.357 -1.434 1.774 0.00 0.00 -0.443 OA BRANCH 8 9 ATOM 9 C LIG 1 1.998 -2.620 1.558 0.00 0.00 +0.318 C ATOM 10 O LIG 1 1.856 -3.353 0.589 0.00 0.00 -0.250 OA ATOM 11 C LIG 1 2.926 -2.909 2.699 0.00 0.00 +0.121 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 6 12 ATOM 12 C LIG 1 -1.890 1.806 -1.459 0.00 0.00 +0.242 C BRANCH 12 13 ATOM 13 O LIG 1 -2.866 2.480 -0.685 0.00 0.00 -0.446 OA BRANCH 13 14 ATOM 14 C LIG 1 -3.883 3.075 -1.384 0.00 0.00 +0.318 C ATOM 15 O LIG 1 -4.013 3.071 -2.601 0.00 0.00 -0.250 OA ATOM 16 C LIG 1 -4.835 3.744 -0.440 0.00 0.00 +0.121 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 BRANCH 2 17 ATOM 17 O LIG 1 2.054 -1.112 -1.030 0.00 0.00 -0.444 OA BRANCH 17 18 ATOM 18 C LIG 1 3.204 -0.555 -1.510 0.00 0.00 +0.318 C ATOM 19 O LIG 1 3.561 0.606 -1.367 0.00 0.00 -0.250 OA ATOM 20 C LIG 1 3.990 -1.590 -2.257 0.00 0.00 +0.121 C ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 7 21 ATOM 21 O LIG 1 1.006 1.345 -2.081 0.00 0.00 -0.446 OA BRANCH 21 22 ATOM 22 C LIG 1 1.016 1.068 -3.419 0.00 0.00 +0.318 C ATOM 23 O LIG 1 0.442 0.138 -3.968 0.00 0.00 -0.250 OA ATOM 24 C LIG 1 1.848 2.084 -4.140 0.00 0.00 +0.121 C ENDBRANCH 21 22 ENDBRANCH 7 21 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 C LIG 1 -0.884 1.223 3.236 0.00 0.00 +0.192 C ATOM 26 C LIG 1 -0.672 2.701 3.580 0.00 0.00 +0.193 C ATOM 27 O LIG 1 -1.398 3.042 4.763 0.00 0.00 -0.314 OA ATOM 28 C LIG 1 -0.953 2.316 5.907 0.00 0.00 +0.335 C ATOM 29 C LIG 1 -1.151 0.814 5.710 0.00 0.00 +0.280 C ATOM 30 C LIG 1 -0.496 0.332 4.417 0.00 0.00 +0.244 C BRANCH 28 31 ATOM 31 O LIG 1 0.440 2.549 6.114 0.00 0.00 -0.421 OA BRANCH 31 32 ATOM 32 C LIG 1 0.756 3.727 6.728 0.00 0.00 +0.319 C ATOM 33 O LIG 1 -0.034 4.581 7.106 0.00 0.00 -0.250 OA ATOM 34 C LIG 1 2.244 3.834 6.879 0.00 0.00 +0.121 C ENDBRANCH 31 32 ENDBRANCH 28 31 BRANCH 29 35 ATOM 35 O LIG 1 -0.562 0.108 6.802 0.00 0.00 -0.442 OA BRANCH 35 36 ATOM 36 C LIG 1 -1.383 -0.123 7.867 0.00 0.00 +0.318 C ATOM 37 O LIG 1 -2.555 0.215 7.965 0.00 0.00 -0.250 OA ATOM 38 C LIG 1 -0.634 -0.868 8.930 0.00 0.00 +0.121 C ENDBRANCH 35 36 ENDBRANCH 29 35 BRANCH 26 39 ATOM 39 C LIG 1 -1.161 3.627 2.470 0.00 0.00 +0.240 C BRANCH 39 40 ATOM 40 O LIG 1 -0.941 4.966 2.870 0.00 0.00 -0.446 OA BRANCH 40 41 ATOM 41 C LIG 1 -1.327 5.932 1.979 0.00 0.00 +0.318 C ATOM 42 O LIG 1 -1.839 5.733 0.885 0.00 0.00 -0.250 OA ATOM 43 C LIG 1 -1.035 7.293 2.534 0.00 0.00 +0.121 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 26 39 BRANCH 30 44 ATOM 44 O LIG 1 -0.930 -1.001 4.139 0.00 0.00 -0.446 OA BRANCH 44 45 ATOM 45 C LIG 1 -0.161 -1.993 4.675 0.00 0.00 +0.318 C ATOM 46 O LIG 1 0.845 -1.843 5.356 0.00 0.00 -0.250 OA ATOM 47 C LIG 1 -0.732 -3.328 4.304 0.00 0.00 +0.121 C ENDBRANCH 44 45 ENDBRANCH 30 44 ENDBRANCH 1 25 TORSDOF 20 ENDMDL MODEL 1162 REMARK Name = DCSD001311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.304 -1.685 0.225 0.00 0.00 +0.322 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.269 -2.462 1.140 0.00 0.00 +0.409 C ATOM 3 O LIG 1 -2.214 -3.720 1.024 0.00 0.00 -0.241 OA ATOM 4 O LIG 1 -3.019 -1.764 1.877 0.00 0.00 -0.241 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 -0.210 -2.545 -0.100 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 0.286 -2.420 -1.359 0.00 0.00 +0.342 C ATOM 7 O LIG 1 -0.114 -1.651 -2.219 0.00 0.00 -0.245 OA BRANCH 6 9 ATOM 8 C LIG 1 2.069 -3.403 -2.800 0.00 0.00 +0.006 A ATOM 9 C LIG 1 1.412 -3.364 -1.571 0.00 0.00 +0.076 A ATOM 10 C LIG 1 1.812 -4.213 -0.539 0.00 0.00 +0.006 A ATOM 11 C LIG 1 2.869 -5.101 -0.737 0.00 0.00 -0.004 A ATOM 12 C LIG 1 3.526 -5.140 -1.967 0.00 0.00 -0.022 A ATOM 13 C LIG 1 4.656 -6.091 -2.179 0.00 0.00 +0.031 C ATOM 14 C LIG 1 3.126 -4.291 -2.998 0.00 0.00 -0.004 A ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 15 ATOM 15 C LIG 1 -0.740 -0.359 0.727 0.00 0.00 +0.322 C BRANCH 15 16 ATOM 16 C LIG 1 0.084 -0.361 2.028 0.00 0.00 +0.409 C ATOM 17 O LIG 1 -0.007 0.696 2.717 0.00 0.00 -0.241 OA ATOM 18 O LIG 1 0.772 -1.396 2.249 0.00 0.00 -0.241 OA ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 O LIG 1 -1.823 0.559 0.887 0.00 0.00 -0.433 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.168 1.264 -0.222 0.00 0.00 +0.342 C ATOM 21 O LIG 1 -1.642 1.184 -1.321 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 C LIG 1 -3.299 2.179 0.075 0.00 0.00 +0.076 A ATOM 23 C LIG 1 -3.848 2.215 1.357 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -4.910 3.074 1.637 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -5.425 3.897 0.635 0.00 0.00 -0.022 A ATOM 26 C LIG 1 -6.561 4.816 0.934 0.00 0.00 +0.031 C ATOM 27 C LIG 1 -4.877 3.860 -0.647 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -3.814 3.002 -0.927 0.00 0.00 +0.006 A ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 1 15 TORSDOF 9 ENDMDL MODEL 1163 REMARK Name = DCSD001312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.304 -1.685 0.225 0.00 0.00 +0.322 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.269 -2.462 1.140 0.00 0.00 +0.409 C ATOM 3 O LIG 1 -2.214 -3.720 1.024 0.00 0.00 -0.241 OA ATOM 4 O LIG 1 -3.019 -1.764 1.877 0.00 0.00 -0.241 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 -0.210 -2.545 -0.100 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 0.286 -2.420 -1.359 0.00 0.00 +0.342 C ATOM 7 O LIG 1 -0.114 -1.651 -2.219 0.00 0.00 -0.245 OA BRANCH 6 9 ATOM 8 C LIG 1 2.069 -3.403 -2.800 0.00 0.00 +0.006 A ATOM 9 C LIG 1 1.412 -3.364 -1.571 0.00 0.00 +0.076 A ATOM 10 C LIG 1 1.812 -4.213 -0.539 0.00 0.00 +0.006 A ATOM 11 C LIG 1 2.869 -5.101 -0.737 0.00 0.00 -0.004 A ATOM 12 C LIG 1 3.526 -5.140 -1.967 0.00 0.00 -0.022 A ATOM 13 C LIG 1 4.656 -6.091 -2.179 0.00 0.00 +0.031 C ATOM 14 C LIG 1 3.126 -4.291 -2.998 0.00 0.00 -0.004 A ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 15 ATOM 15 C LIG 1 -0.740 -0.359 0.727 0.00 0.00 +0.322 C BRANCH 15 16 ATOM 16 C LIG 1 0.084 -0.361 2.028 0.00 0.00 +0.409 C ATOM 17 O LIG 1 -0.007 0.696 2.717 0.00 0.00 -0.241 OA ATOM 18 O LIG 1 0.772 -1.396 2.249 0.00 0.00 -0.241 OA ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 O LIG 1 -1.823 0.559 0.887 0.00 0.00 -0.433 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.168 1.264 -0.222 0.00 0.00 +0.342 C ATOM 21 O LIG 1 -1.642 1.184 -1.321 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 C LIG 1 -3.299 2.179 0.075 0.00 0.00 +0.076 A ATOM 23 C LIG 1 -3.848 2.215 1.357 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -4.910 3.074 1.637 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -5.425 3.897 0.635 0.00 0.00 -0.022 A ATOM 26 C LIG 1 -6.561 4.816 0.934 0.00 0.00 +0.031 C ATOM 27 C LIG 1 -4.877 3.860 -0.647 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -3.814 3.002 -0.927 0.00 0.00 +0.006 A ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 1 15 TORSDOF 9 ENDMDL MODEL 1164 REMARK Name = DCSD001313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.326 0.097 2.636 0.00 0.00 -0.128 N ATOM 8 H LIG 1 -0.321 0.117 3.636 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -1.038 0.563 2.111 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.244 -0.111 0.00 0.00 +0.057 C BRANCH 10 11 ATOM 11 CA LIG 1 3.861 -3.727 -0.442 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 N LIG 1 5.039 -4.236 -1.192 0.00 0.00 -0.120 NA ATOM 13 H1 LIG 1 5.197 -5.208 -1.161 0.00 0.00 +0.000 HD ATOM 14 H2 LIG 1 5.460 -3.615 -1.830 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 3.763 -4.686 0.752 0.00 0.00 +0.382 C ATOM 16 OXT LIG 1 2.736 -5.419 0.796 0.00 0.00 -0.244 OA ATOM 17 O LIG 1 4.735 -4.620 1.560 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 5 ENDMDL MODEL 1165 REMARK Name = DCSD001314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.988 -2.289 2.769 0.00 0.00 +0.059 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.002 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.007 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.136 A ATOM 6 F LIG 1 1.750 -1.094 4.015 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.029 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDBRANCH 1 4 BRANCH 1 9 ATOM 9 CA LIG 1 5.118 -1.313 3.120 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 6.151 -2.025 3.917 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 7.059 -1.643 3.908 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.829 -2.701 4.556 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 5.916 -0.741 1.940 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 5.992 0.518 1.876 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 6.403 -1.612 1.163 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1166 REMARK Name = DCSD001315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.326 0.097 2.636 0.00 0.00 -0.128 N ATOM 8 H LIG 1 -0.321 0.117 3.636 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -1.038 0.563 2.111 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.244 -0.111 0.00 0.00 +0.057 C BRANCH 10 11 ATOM 11 CA LIG 1 3.861 -3.727 -0.442 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 N LIG 1 5.039 -4.236 -1.192 0.00 0.00 -0.120 NA ATOM 13 H1 LIG 1 5.197 -5.208 -1.161 0.00 0.00 +0.000 HD ATOM 14 H2 LIG 1 5.460 -3.615 -1.830 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 3.763 -4.686 0.752 0.00 0.00 +0.382 C ATOM 16 OXT LIG 1 2.736 -5.419 0.796 0.00 0.00 -0.244 OA ATOM 17 O LIG 1 4.735 -4.620 1.560 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 5 ENDMDL MODEL 1167 REMARK Name = DCSD001316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.004 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.004 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 7 BR LIG 1 -0.698 0.292 2.867 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 CA LIG 1 3.861 -3.726 -0.444 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 5.038 -4.235 -1.195 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 5.197 -5.207 -1.164 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.459 -3.614 -1.833 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 3.764 -4.686 0.750 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 2.737 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 4.736 -4.620 1.558 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1168 REMARK Name = DCSD001317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.004 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.004 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 7 BR LIG 1 -0.698 0.292 2.867 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 CA LIG 1 3.861 -3.726 -0.444 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 5.038 -4.235 -1.195 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 5.197 -5.207 -1.164 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.459 -3.614 -1.833 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 3.764 -4.686 0.750 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 2.737 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 4.736 -4.620 1.558 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1169 REMARK Name = DCSD001318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.732 -1.089 4.168 0.00 0.00 +0.057 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.005 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.026 A ATOM 5 C LIG 1 3.998 -2.295 2.753 0.00 0.00 +0.031 C ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.024 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 CA LIG 1 1.025 -2.326 4.731 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 1.046 -2.268 6.216 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 0.353 -2.784 6.689 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 1.857 -1.895 6.633 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 -0.469 -2.467 4.405 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 -0.823 -3.553 3.868 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 -1.171 -1.462 4.716 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1170 REMARK Name = DCSD001319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.988 -2.289 2.769 0.00 0.00 +0.059 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.002 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.007 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.136 A ATOM 6 F LIG 1 1.750 -1.094 4.015 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.029 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDBRANCH 1 4 BRANCH 1 9 ATOM 9 CA LIG 1 5.118 -1.313 3.120 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 6.151 -2.025 3.917 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 7.059 -1.643 3.908 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.829 -2.701 4.556 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 5.916 -0.741 1.940 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 5.992 0.518 1.876 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 6.403 -1.612 1.163 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1171 REMARK Name = DCSD001320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.154 N ATOM 3 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 5 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA BRANCH 2 6 ATOM 6 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.223 C BRANCH 6 10 ATOM 7 C LIG 1 -4.651 -7.994 -4.242 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -4.606 -6.941 -3.329 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -4.467 -7.205 -1.966 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -4.375 -8.523 -1.517 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -4.420 -9.576 -2.431 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -4.559 -9.312 -3.793 0.00 0.00 -0.000 A ENDBRANCH 6 10 BRANCH 6 13 ATOM 13 C LIG 1 -5.616 -8.958 0.585 0.00 0.00 +0.389 C ATOM 14 OXT LIG 1 -5.873 -10.078 1.111 0.00 0.00 -0.243 OA ATOM 15 O LIG 1 -6.351 -7.932 0.493 0.00 0.00 -0.243 OA ENDBRANCH 6 13 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 16 17 ATOM 17 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 18 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 19 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 21 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 22 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 23 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ATOM 24 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 28 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 29 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 6 ENDMDL MODEL 1172 REMARK Name = DCSD001321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.154 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -2.399 4.273 7.369 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -3.482 3.447 7.671 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -3.704 2.288 6.928 0.00 0.00 -0.003 A ATOM 5 C LIG 1 -2.841 1.953 5.884 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -1.758 2.779 5.582 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -1.537 3.938 6.325 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.163 N ATOM 9 H LIG 1 -1.446 0.363 3.769 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.128 -0.806 5.438 0.00 0.00 +0.421 C ATOM 11 O LIG 1 -1.462 -1.219 6.544 0.00 0.00 -0.225 OA BRANCH 10 12 ATOM 12 O LIG 1 0.012 -1.184 4.783 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 0.843 -2.125 5.464 0.00 0.00 +0.138 C ATOM 14 C LIG 1 1.297 -1.506 6.785 0.00 0.00 +0.044 C ATOM 15 C LIG 1 2.043 -2.414 4.565 0.00 0.00 +0.044 C ATOM 16 C LIG 1 0.035 -3.399 5.709 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 8 BRANCH 1 17 ATOM 17 C LIG 1 -3.984 0.940 3.865 0.00 0.00 +0.208 C BRANCH 17 18 ATOM 18 O LIG 1 -3.353 1.874 2.994 0.00 0.00 -0.218 OA ATOM 19 H LIG 1 -3.954 2.001 2.242 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 6 ENDMDL MODEL 1173 REMARK Name = DCSD001323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.057 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.011 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.057 A ATOM 5 CL LIG 1 4.157 -2.385 2.891 0.00 0.00 -0.082 Cl ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.019 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 CA LIG 1 -0.175 1.613 3.005 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 -1.389 2.145 3.678 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 -1.268 2.944 4.242 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 -2.257 1.801 3.365 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 0.949 1.936 3.998 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 1.815 2.768 3.609 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 0.872 1.316 5.098 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1174 REMARK Name = DCSD001324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 12 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.042 -9.404 1.114 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -4.828 -10.620 1.380 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.846 -8.595 1.661 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.016 -8.125 -1.157 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -5.878 -9.082 -1.930 0.00 0.00 -0.020 A ATOM 26 C LIG 1 -7.189 -9.326 -1.520 0.00 0.00 -0.003 A ATOM 27 C LIG 1 -7.991 -10.213 -2.239 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -7.481 -10.857 -3.367 0.00 0.00 +0.058 A ATOM 29 CL LIG 1 -8.470 -11.951 -4.253 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 -6.170 -10.613 -3.776 0.00 0.00 +0.011 A ATOM 31 C LIG 1 -5.369 -9.726 -3.058 0.00 0.00 -0.003 A ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 1175 REMARK Name = DCSD001325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.390 0.129 2.674 0.00 0.00 +0.057 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.030 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.140 A ATOM 5 F LIG 1 3.873 -2.223 2.694 0.00 0.00 -0.204 F ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.025 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.018 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 CA LIG 1 -0.177 1.611 3.005 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 -1.391 2.143 3.678 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 -1.271 2.941 4.242 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 -2.259 1.798 3.364 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 0.946 1.935 4.000 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 1.812 2.768 3.612 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 0.869 1.314 5.099 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1176 REMARK Name = DCSD001326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 -4.814 1.634 7.792 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 17 C LIG 1 -6.078 0.072 6.450 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -7.267 0.615 6.939 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -7.229 1.667 7.854 0.00 0.00 +0.030 A ATOM 20 I LIG 1 -8.999 2.478 8.580 0.00 0.00 -0.043 I ATOM 21 C LIG 1 -6.002 2.176 8.280 0.00 0.00 +0.005 A ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 1177 REMARK Name = DCSD001327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.403 -0.669 -1.212 0.00 0.00 -0.037 OA ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 5.702 0.694 -3.747 0.00 0.00 +0.002 C ATOM 3 C LIG 1 5.625 1.204 -2.381 0.00 0.00 +0.023 C ATOM 4 C LIG 1 4.542 0.897 -1.652 0.00 0.00 +0.124 C ATOM 5 N LIG 1 4.317 1.253 -0.465 0.00 0.00 -0.127 NA ATOM 6 N LIG 1 3.037 0.697 -0.082 0.00 0.00 -0.035 NA ATOM 7 N LIG 1 2.581 0.012 -1.147 0.00 0.00 -0.073 N ATOM 8 C LIG 1 3.485 0.090 -2.196 0.00 0.00 +0.132 C ATOM 9 C LIG 1 3.534 -0.389 -3.446 0.00 0.00 +0.023 C ATOM 10 C LIG 1 4.707 -0.064 -4.254 0.00 0.00 +0.002 C ENDBRANCH 1 7 BRANCH 1 11 ATOM 11 P LIG 1 0.197 -0.075 -0.291 0.00 0.00 +0.412 P BRANCH 11 12 ATOM 12 N LIG 1 0.625 -0.149 1.313 0.00 0.00 -0.095 NA ATOM 13 C LIG 1 1.324 -1.331 1.821 0.00 0.00 +0.140 C ATOM 14 C LIG 1 -0.299 0.328 2.344 0.00 0.00 +0.140 C ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 N LIG 1 -1.139 -1.017 -0.603 0.00 0.00 -0.095 NA ATOM 16 C LIG 1 -2.431 -0.676 -0.011 0.00 0.00 +0.140 C ATOM 17 C LIG 1 -1.006 -2.470 -0.680 0.00 0.00 +0.669 C ENDBRANCH 11 15 BRANCH 11 18 ATOM 18 N LIG 1 -0.110 1.489 -0.787 0.00 0.00 -0.095 NA ATOM 19 C LIG 1 0.739 2.589 -0.322 0.00 0.00 -0.625 C ATOM 20 C LIG 1 -0.420 1.711 -2.204 0.00 0.00 -0.625 C ENDBRANCH 11 18 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 1178 REMARK Name = DCSD001328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 -1.036 -0.027 -2.121 0.00 0.00 +0.412 P ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.517 0.093 -0.559 0.00 0.00 -0.098 NA ATOM 3 C LIG 1 -0.769 1.325 0.184 0.00 0.00 +0.118 C ATOM 4 C LIG 1 -0.195 1.023 1.553 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.459 -0.460 1.753 0.00 0.00 +0.023 C ATOM 6 C LIG 1 -0.808 -0.997 0.372 0.00 0.00 +0.118 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 N LIG 1 -2.553 -0.674 -2.149 0.00 0.00 -0.098 NA ATOM 8 C LIG 1 -3.125 -1.089 -3.429 0.00 0.00 +0.647 C ATOM 9 C LIG 1 -4.597 -1.363 -3.152 0.00 0.00 +0.023 C ATOM 10 C LIG 1 -4.839 -0.859 -1.739 0.00 0.00 +0.023 C ATOM 11 C LIG 1 -3.632 0.005 -1.436 0.00 0.00 -0.391 C ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 N LIG 1 -0.017 -0.984 -2.997 0.00 0.00 -0.098 NA ATOM 13 C LIG 1 0.036 -2.417 -2.715 0.00 0.00 -0.391 C ATOM 14 C LIG 1 1.030 -2.930 -3.737 0.00 0.00 +0.023 C ATOM 15 C LIG 1 0.800 -2.053 -4.958 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -0.011 -0.868 -4.455 0.00 0.00 -0.391 C ENDBRANCH 1 12 BRANCH 1 17 ATOM 17 O LIG 1 -1.116 1.445 -2.791 0.00 0.00 -0.037 OA BRANCH 17 23 ATOM 18 C LIG 1 1.322 5.766 -4.259 0.00 0.00 +0.002 C ATOM 19 C LIG 1 2.193 4.764 -3.650 0.00 0.00 +0.023 C ATOM 20 C LIG 1 1.641 3.613 -3.240 0.00 0.00 +0.124 C ATOM 21 N LIG 1 2.244 2.649 -2.698 0.00 0.00 -0.127 NA ATOM 22 N LIG 1 1.260 1.623 -2.425 0.00 0.00 -0.035 NA ATOM 23 N LIG 1 0.078 2.098 -2.859 0.00 0.00 -0.073 N ATOM 24 C LIG 1 0.233 3.368 -3.395 0.00 0.00 +0.132 C ATOM 25 C LIG 1 -0.584 4.271 -3.951 0.00 0.00 +0.023 C ATOM 26 C LIG 1 0.001 5.531 -4.402 0.00 0.00 +0.002 C ENDBRANCH 17 23 ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 1179 REMARK Name = DCSD001329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 -0.174 -0.017 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 CA LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.216 C BRANCH 9 10 ATOM 10 N LIG 1 5.325 -2.098 0.614 0.00 0.00 -0.116 NA ATOM 11 H1 LIG 1 6.064 -2.744 0.423 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.485 -1.251 1.122 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 3.753 -3.708 -0.463 0.00 0.00 +0.386 C ATOM 14 OXT LIG 1 3.763 -4.005 -1.690 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 3.521 -4.449 0.537 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 1180 REMARK Name = DCSD001330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.244 0.761 -3.157 0.00 0.00 +0.001 A ATOM 2 C LIG 1 3.889 1.077 -3.253 0.00 0.00 +0.006 A ATOM 3 C LIG 1 3.221 0.923 -4.468 0.00 0.00 +0.001 A ATOM 4 C LIG 1 3.909 0.452 -5.587 0.00 0.00 +0.042 A ATOM 5 C LIG 1 5.264 0.135 -5.490 0.00 0.00 +0.196 A ATOM 6 C LIG 1 5.931 0.289 -4.275 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 5.935 -0.324 -6.582 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 5.339 -0.377 -7.346 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 C LIG 1 3.144 1.589 -2.042 0.00 0.00 +0.212 C BRANCH 9 10 ATOM 10 N LIG 1 2.106 0.670 -1.644 0.00 0.00 -0.116 NA ATOM 11 H LIG 1 2.269 -0.318 -1.736 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.334 1.014 -1.100 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 2.616 3.001 -2.255 0.00 0.00 +0.339 C ATOM 14 O LIG 1 1.423 3.281 -2.205 0.00 0.00 -0.248 OA BRANCH 13 15 ATOM 15 O LIG 1 3.615 3.881 -2.547 0.00 0.00 -0.443 OA ATOM 16 C LIG 1 3.203 5.226 -2.809 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 2 9 TORSDOF 5 ENDMDL MODEL 1181 REMARK Name = DCSD001331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 -4.814 1.632 7.793 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 17 C LIG 1 -6.079 0.072 6.451 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -7.267 0.614 6.941 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -7.229 1.665 7.858 0.00 0.00 +0.035 A ATOM 20 BR LIG 1 -8.838 2.399 8.522 0.00 0.00 -0.049 Br ATOM 21 C LIG 1 -6.002 2.174 8.284 0.00 0.00 +0.006 A ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 1182 REMARK Name = DCSD001332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.195 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.017 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.889 -2.233 2.705 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 3.716 -2.168 3.658 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 C LIG 1 -0.389 0.129 2.675 0.00 0.00 +0.057 C BRANCH 9 10 ATOM 10 CA LIG 1 -0.176 1.612 3.006 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 N LIG 1 -1.389 2.143 3.680 0.00 0.00 -0.120 NA ATOM 12 H1 LIG 1 -1.268 2.942 4.244 0.00 0.00 +0.000 HD ATOM 13 H2 LIG 1 -2.257 1.799 3.367 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 0.949 1.935 3.999 0.00 0.00 +0.382 C ATOM 15 OXT LIG 1 1.814 2.768 3.611 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 0.872 1.314 5.099 0.00 0.00 -0.244 OA ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 5 ENDMDL MODEL 1183 REMARK Name = DCSD001333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 -4.815 1.633 7.793 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.018 A ATOM 17 C LIG 1 -6.078 0.071 6.450 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -7.267 0.613 6.939 0.00 0.00 +0.167 A ATOM 19 F LIG 1 -8.444 0.124 6.528 0.00 0.00 -0.202 F ATOM 20 C LIG 1 -7.230 1.664 7.855 0.00 0.00 +0.167 A ATOM 21 F LIG 1 -8.371 2.183 8.326 0.00 0.00 -0.202 F ATOM 22 C LIG 1 -6.003 2.174 8.282 0.00 0.00 +0.032 A ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 1184 REMARK Name = DCSD001334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.820 -0.892 4.452 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.648 0.802 4.563 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.502 1.998 4.792 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.354 -0.037 4.158 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.643 0.558 4.003 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.549 1.652 2.941 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.606 -0.541 3.558 0.00 0.00 +0.044 C ATOM 10 C LIG 1 2.076 1.140 5.348 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 20 ATOM 15 C LIG 1 -2.689 1.982 9.457 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -1.526 1.335 9.877 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -1.029 0.253 9.150 0.00 0.00 +0.030 A ATOM 18 I LIG 1 0.704 -0.709 9.775 0.00 0.00 -0.043 I ATOM 19 C LIG 1 -1.693 -0.181 8.003 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -2.856 0.466 7.583 0.00 0.00 -0.019 A ATOM 21 C LIG 1 -3.353 1.547 8.310 0.00 0.00 -0.004 A ENDBRANCH 14 20 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 1185 REMARK Name = DCSD001335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.390 0.129 2.675 0.00 0.00 +0.057 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.034 A ATOM 5 BR LIG 1 4.282 -2.458 2.978 0.00 0.00 -0.049 Br ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.020 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 CA LIG 1 -0.177 1.611 3.006 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 -1.390 2.143 3.679 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 -1.270 2.941 4.244 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 -2.258 1.798 3.366 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 0.947 1.935 4.000 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 1.813 2.768 3.612 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 0.870 1.314 5.099 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1186 REMARK Name = DCSD001336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.390 0.129 2.675 0.00 0.00 +0.057 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.034 A ATOM 5 BR LIG 1 4.282 -2.458 2.978 0.00 0.00 -0.049 Br ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.020 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 CA LIG 1 -0.177 1.611 3.006 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 -1.390 2.143 3.679 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 -1.270 2.941 4.244 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 -2.258 1.798 3.366 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 0.947 1.935 4.000 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 1.813 2.768 3.612 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 0.870 1.314 5.099 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1187 REMARK Name = DCSD001337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 -0.174 -0.017 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 CA LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.216 C BRANCH 9 10 ATOM 10 N LIG 1 5.325 -2.098 0.614 0.00 0.00 -0.116 NA ATOM 11 H1 LIG 1 6.064 -2.744 0.423 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.485 -1.251 1.122 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 3.753 -3.708 -0.463 0.00 0.00 +0.386 C ATOM 14 OXT LIG 1 3.763 -4.005 -1.690 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 3.521 -4.449 0.537 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 1188 REMARK Name = DCSD001338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.099 2.641 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.628 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 CA LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.216 C BRANCH 10 11 ATOM 11 N LIG 1 5.325 -2.098 0.613 0.00 0.00 -0.116 NA ATOM 12 H1 LIG 1 6.064 -2.745 0.422 0.00 0.00 +0.000 HD ATOM 13 H2 LIG 1 5.486 -1.252 1.121 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 3.752 -3.708 -0.462 0.00 0.00 +0.386 C ATOM 15 OXT LIG 1 3.761 -4.006 -1.690 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 3.520 -4.449 0.537 0.00 0.00 -0.244 OA ENDBRANCH 10 14 ENDBRANCH 2 10 TORSDOF 4 ENDMDL MODEL 1189 REMARK Name = DCSD001339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.244 0.761 -3.157 0.00 0.00 +0.001 A ATOM 2 C LIG 1 3.889 1.077 -3.253 0.00 0.00 +0.006 A ATOM 3 C LIG 1 3.221 0.923 -4.468 0.00 0.00 +0.001 A ATOM 4 C LIG 1 3.909 0.452 -5.587 0.00 0.00 +0.042 A ATOM 5 C LIG 1 5.264 0.135 -5.490 0.00 0.00 +0.196 A ATOM 6 C LIG 1 5.931 0.289 -4.275 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 5.935 -0.324 -6.582 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 5.339 -0.377 -7.346 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 C LIG 1 3.144 1.589 -2.042 0.00 0.00 +0.212 C BRANCH 9 10 ATOM 10 N LIG 1 2.106 0.670 -1.644 0.00 0.00 -0.116 NA ATOM 11 H LIG 1 2.269 -0.318 -1.736 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.334 1.014 -1.100 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 2.616 3.001 -2.255 0.00 0.00 +0.339 C ATOM 14 O LIG 1 1.423 3.281 -2.205 0.00 0.00 -0.248 OA BRANCH 13 15 ATOM 15 O LIG 1 3.615 3.881 -2.547 0.00 0.00 -0.443 OA ATOM 16 C LIG 1 3.203 5.226 -2.809 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 2 9 TORSDOF 5 ENDMDL MODEL 1190 REMARK Name = DCSD001340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.065 A ATOM 3 I LIG 1 4.511 -2.473 -0.459 0.00 0.00 -0.039 I ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.156 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.065 A ATOM 6 I LIG 1 1.679 -1.080 4.764 0.00 0.00 -0.039 I ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.005 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.019 A ENDROOT BRANCH 4 9 ATOM 9 O LIG 1 3.894 -2.232 2.708 0.00 0.00 -0.453 OA BRANCH 9 10 ATOM 10 C LIG 1 3.779 -3.578 3.003 0.00 0.00 +0.146 A ATOM 11 C LIG 1 4.785 -4.223 3.722 0.00 0.00 +0.046 A ATOM 12 C LIG 1 4.668 -5.581 4.021 0.00 0.00 +0.072 A ATOM 13 I LIG 1 6.209 -6.492 5.102 0.00 0.00 -0.039 I ATOM 14 C LIG 1 3.544 -6.293 3.601 0.00 0.00 +0.206 A ATOM 15 C LIG 1 2.538 -5.648 2.882 0.00 0.00 +0.072 A ATOM 16 I LIG 1 0.830 -6.662 2.225 0.00 0.00 -0.039 I ATOM 17 C LIG 1 2.655 -4.290 2.583 0.00 0.00 +0.046 A BRANCH 14 18 ATOM 18 O LIG 1 3.430 -7.622 3.894 0.00 0.00 -0.286 OA ATOM 19 H LIG 1 2.600 -7.970 3.535 0.00 0.00 +0.000 HD ENDBRANCH 14 18 ENDBRANCH 9 10 ENDBRANCH 4 9 BRANCH 8 20 ATOM 20 C LIG 1 -0.301 0.172 -0.210 0.00 0.00 +0.057 C BRANCH 20 21 ATOM 21 CA LIG 1 -1.430 -0.804 -0.561 0.00 0.00 +0.199 C BRANCH 21 22 ATOM 22 N LIG 1 -2.502 -0.074 -1.287 0.00 0.00 -0.120 NA ATOM 23 H1 LIG 1 -3.094 -0.612 -1.862 0.00 0.00 +0.000 HD ATOM 24 H2 LIG 1 -2.684 0.850 -0.997 0.00 0.00 +0.000 HD ENDBRANCH 21 22 BRANCH 21 25 ATOM 25 C LIG 1 -1.071 -1.946 -1.522 0.00 0.00 +0.382 C ATOM 26 OXT LIG 1 -1.329 -3.115 -1.121 0.00 0.00 -0.244 OA ATOM 27 O LIG 1 -0.549 -1.571 -2.611 0.00 0.00 -0.244 OA ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 8 20 TORSDOF 7 ENDMDL MODEL 1191 REMARK Name = DCSD001341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.004 -1.054 -3.921 0.00 0.00 +0.291 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.384 -0.994 -2.450 0.00 0.00 +0.351 C ATOM 3 O LIG 1 1.534 -0.965 -2.031 0.00 0.00 -0.247 OA BRANCH 2 4 ATOM 4 O LIG 1 -0.746 -0.954 -1.684 0.00 0.00 -0.451 OA BRANCH 4 5 ATOM 5 C LIG 1 -0.531 -0.871 -0.272 0.00 0.00 +0.169 C ATOM 6 C LIG 1 -0.417 -2.275 0.301 0.00 0.00 +0.047 C ATOM 7 C LIG 1 -1.672 -0.090 0.363 0.00 0.00 +0.047 C ENDBRANCH 4 5 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 O LIG 1 1.202 -0.972 -4.682 0.00 0.00 -0.208 OA ATOM 9 H LIG 1 1.621 -0.126 -4.455 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 1 10 ATOM 10 C LIG 1 -0.735 -2.334 -4.316 0.00 0.00 +0.291 C BRANCH 10 11 ATOM 11 O LIG 1 -2.110 -2.182 -3.982 0.00 0.00 -0.208 OA ATOM 12 H LIG 1 -2.563 -2.981 -4.295 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -0.223 -3.581 -3.614 0.00 0.00 +0.351 C ATOM 14 O LIG 1 -0.882 -4.262 -2.839 0.00 0.00 -0.247 OA BRANCH 13 15 ATOM 15 O LIG 1 1.064 -3.829 -3.999 0.00 0.00 -0.451 OA BRANCH 15 16 ATOM 16 C LIG 1 1.664 -4.996 -3.428 0.00 0.00 +0.169 C ATOM 17 C LIG 1 3.159 -4.765 -3.273 0.00 0.00 +0.047 C ATOM 18 C LIG 1 1.365 -6.197 -4.312 0.00 0.00 +0.047 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 13 ENDBRANCH 1 10 TORSDOF 9 ENDMDL MODEL 1192 REMARK Name = DCSD001342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.564 -4.425 -2.383 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.859 -4.262 -1.890 0.00 0.00 -0.020 A ATOM 3 C LIG 1 3.939 -4.207 -2.771 0.00 0.00 +0.002 A ATOM 4 C LIG 1 3.724 -4.315 -4.145 0.00 0.00 +0.075 A ATOM 5 C LIG 1 2.430 -4.478 -4.638 0.00 0.00 +0.290 A ATOM 6 C LIG 1 1.349 -4.533 -3.757 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 2.211 -4.587 -6.037 0.00 0.00 +0.081 N ATOM 8 O LIG 1 3.196 -4.535 -6.812 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 1.039 -4.732 -6.460 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C BRANCH 10 11 ATOM 11 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C BRANCH 11 12 ATOM 12 N LIG 1 4.109 -1.899 -0.397 0.00 0.00 -0.121 NA ATOM 13 H LIG 1 4.010 -0.898 -0.390 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 5.002 -2.323 -0.583 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 1.681 -2.069 -0.046 0.00 0.00 +0.335 C ATOM 16 O LIG 1 1.518 -1.036 -0.688 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 0.694 -2.763 0.588 0.00 0.00 -0.443 OA ATOM 18 C LIG 1 -0.623 -2.215 0.474 0.00 0.00 +0.256 C ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 6 ENDMDL MODEL 1193 REMARK Name = DCSD001343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.967 0.939 0.598 0.00 0.00 -0.020 OA ATOM 2 S LIG 1 0.000 0.000 0.000 0.00 0.00 +0.267 S ATOM 3 O LIG 1 -0.586 0.603 -1.211 0.00 0.00 -0.113 OA ATOM 4 O LIG 1 -1.070 -0.288 0.972 0.00 0.00 -0.113 OA ATOM 5 O LIG 1 0.689 -1.253 -0.358 0.00 0.00 -0.020 OA ENDROOT TORSDOF 0 ENDMDL MODEL 1194 REMARK Name = DCSD001344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.528 -2.038 -0.871 0.00 0.00 +0.085 C ATOM 2 N LIG 1 0.353 -0.991 -0.159 0.00 0.00 -0.256 N ATOM 3 C LIG 1 1.271 0.005 0.381 0.00 0.00 +0.252 C ATOM 4 O LIG 1 1.785 0.991 -0.529 0.00 0.00 -0.330 OA ATOM 5 C LIG 1 1.117 2.239 -0.274 0.00 0.00 +0.184 C ATOM 6 C LIG 1 0.738 2.198 1.201 0.00 0.00 +0.226 C ATOM 7 C LIG 1 0.377 0.740 1.396 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -1.007 0.518 1.050 0.00 0.00 -0.444 OA ATOM 9 C LIG 1 -1.067 -0.572 0.243 0.00 0.00 +0.304 C ATOM 10 N LIG 1 -2.160 -1.141 -0.125 0.00 0.00 -0.175 NA ATOM 11 C LIG 1 -2.034 -2.232 -0.949 0.00 0.00 +0.190 C ATOM 12 N LIG 1 -3.097 -2.771 -1.447 0.00 0.00 -0.127 NA ATOM 13 H LIG 1 -3.918 -2.244 -1.137 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -0.679 -2.825 -1.256 0.00 0.00 +0.059 C ENDROOT BRANCH 6 15 ATOM 15 O LIG 1 1.854 2.495 2.031 0.00 0.00 -0.216 OA ATOM 16 H LIG 1 1.577 2.317 2.945 0.00 0.00 +0.000 HD ENDBRANCH 6 15 BRANCH 5 17 ATOM 17 C LIG 1 2.021 3.384 -0.692 0.00 0.00 +0.214 C BRANCH 17 18 ATOM 18 O LIG 1 2.288 3.274 -2.081 0.00 0.00 -0.218 OA ATOM 19 H LIG 1 2.867 4.018 -2.317 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 5 17 TORSDOF 3 ENDMDL MODEL 1195 REMARK Name = DCSD001345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.218 0.906 -0.431 0.00 0.00 +0.152 A ATOM 2 N LIG 1 -1.235 1.131 -1.202 0.00 0.00 -0.219 NA ATOM 3 C LIG 1 -1.167 0.001 -2.175 0.00 0.00 +0.182 C ATOM 4 N LIG 1 0.009 -0.826 -1.802 0.00 0.00 -0.269 N ATOM 5 C LIG 1 0.551 -0.285 -0.785 0.00 0.00 +0.170 A ATOM 6 N LIG 1 1.642 -0.649 -0.068 0.00 0.00 -0.192 NA ATOM 7 C LIG 1 1.967 0.121 0.951 0.00 0.00 +0.259 A ATOM 8 N LIG 1 1.277 1.273 1.345 0.00 0.00 -0.191 NA ATOM 9 C LIG 1 0.218 1.709 0.726 0.00 0.00 +0.193 A ENDROOT BRANCH 4 10 ATOM 10 C1* LIG 1 0.419 -2.033 -2.518 0.00 0.00 +0.241 C ATOM 11 O4* LIG 1 1.073 -3.051 -1.738 0.00 0.00 -0.331 OA ATOM 12 C4* LIG 1 2.335 -3.360 -2.349 0.00 0.00 +0.183 C ATOM 13 C3* LIG 1 2.217 -2.894 -3.788 0.00 0.00 +0.216 C ATOM 14 C2* LIG 1 1.388 -1.637 -3.627 0.00 0.00 +0.234 C BRANCH 13 15 ATOM 15 O3* LIG 1 3.480 -2.602 -4.356 0.00 0.00 -0.217 OA ATOM 16 H3* LIG 1 3.929 -1.984 -3.754 0.00 0.00 +0.000 HD ENDBRANCH 13 15 BRANCH 14 17 ATOM 17 O2* LIG 1 0.712 -1.334 -4.837 0.00 0.00 -0.215 OA ATOM 18 H2* LIG 1 0.139 -2.092 -5.039 0.00 0.00 +0.000 HD ENDBRANCH 14 17 BRANCH 12 19 ATOM 19 C5* LIG 1 2.614 -4.847 -2.216 0.00 0.00 +0.214 C BRANCH 19 20 ATOM 20 O5* LIG 1 2.715 -5.173 -0.839 0.00 0.00 -0.218 OA ATOM 21 H5* LIG 1 2.893 -6.127 -0.787 0.00 0.00 +0.000 HD ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 4 10 BRANCH 7 22 ATOM 22 N LIG 1 3.070 -0.218 1.701 0.00 0.00 -0.086 N ATOM 23 H LIG 1 3.576 -1.030 1.444 0.00 0.00 +0.000 HD ATOM 24 H LIG 1 3.309 0.365 2.466 0.00 0.00 +0.000 HD ENDBRANCH 7 22 BRANCH 9 25 ATOM 25 N LIG 1 -0.500 2.822 1.056 0.00 0.00 -0.105 N ATOM 26 H LIG 1 -0.205 3.365 1.838 0.00 0.00 +0.000 HD ATOM 27 H LIG 1 -1.296 3.056 0.504 0.00 0.00 +0.000 HD ENDBRANCH 9 25 TORSDOF 7 ENDMDL MODEL 1196 REMARK Name = DCSD001346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.014 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.074 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.328 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.264 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.048 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.773 -1.109 4.097 0.00 0.00 +0.084 N ATOM 8 O LIG 1 1.231 -2.083 4.672 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 2.291 -0.161 4.733 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.301 0.083 2.590 0.00 0.00 -0.280 OA ATOM 11 H LIG 1 -0.922 0.447 1.941 0.00 0.00 +0.000 HD ENDBRANCH 5 10 BRANCH 2 12 ATOM 12 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.057 C BRANCH 12 13 ATOM 13 CA LIG 1 3.861 -3.726 -0.444 0.00 0.00 +0.199 C BRANCH 13 14 ATOM 14 N LIG 1 5.038 -4.235 -1.195 0.00 0.00 -0.120 NA ATOM 15 H1 LIG 1 5.197 -5.207 -1.164 0.00 0.00 +0.000 HD ATOM 16 H2 LIG 1 5.459 -3.613 -1.833 0.00 0.00 +0.000 HD ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 3.764 -4.686 0.750 0.00 0.00 +0.382 C ATOM 18 OXT LIG 1 2.737 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 19 O LIG 1 4.736 -4.620 1.557 0.00 0.00 -0.244 OA ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 2 12 TORSDOF 6 ENDMDL MODEL 1197 REMARK Name = DCSD001347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.304 -1.685 0.225 0.00 0.00 +0.322 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.269 -2.462 1.140 0.00 0.00 +0.409 C ATOM 3 O LIG 1 -2.214 -3.720 1.024 0.00 0.00 -0.241 OA ATOM 4 O LIG 1 -3.019 -1.764 1.877 0.00 0.00 -0.241 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 -0.210 -2.545 -0.100 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 0.286 -2.420 -1.359 0.00 0.00 +0.342 C ATOM 7 O LIG 1 -0.114 -1.651 -2.219 0.00 0.00 -0.245 OA BRANCH 6 9 ATOM 8 C LIG 1 2.069 -3.403 -2.800 0.00 0.00 +0.006 A ATOM 9 C LIG 1 1.412 -3.364 -1.571 0.00 0.00 +0.076 A ATOM 10 C LIG 1 1.812 -4.213 -0.539 0.00 0.00 +0.006 A ATOM 11 C LIG 1 2.869 -5.101 -0.737 0.00 0.00 -0.004 A ATOM 12 C LIG 1 3.526 -5.140 -1.967 0.00 0.00 -0.022 A ATOM 13 C LIG 1 4.656 -6.091 -2.179 0.00 0.00 +0.031 C ATOM 14 C LIG 1 3.126 -4.291 -2.998 0.00 0.00 -0.004 A ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 15 ATOM 15 C LIG 1 -0.740 -0.359 0.727 0.00 0.00 +0.322 C BRANCH 15 16 ATOM 16 C LIG 1 0.084 -0.361 2.028 0.00 0.00 +0.409 C ATOM 17 O LIG 1 -0.007 0.696 2.717 0.00 0.00 -0.241 OA ATOM 18 O LIG 1 0.772 -1.396 2.249 0.00 0.00 -0.241 OA ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 O LIG 1 -1.823 0.559 0.887 0.00 0.00 -0.433 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.168 1.264 -0.222 0.00 0.00 +0.342 C ATOM 21 O LIG 1 -1.642 1.184 -1.321 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 C LIG 1 -3.299 2.179 0.075 0.00 0.00 +0.076 A ATOM 23 C LIG 1 -3.848 2.215 1.357 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -4.910 3.074 1.637 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -5.425 3.897 0.635 0.00 0.00 -0.022 A ATOM 26 C LIG 1 -6.561 4.816 0.934 0.00 0.00 +0.031 C ATOM 27 C LIG 1 -4.877 3.860 -0.647 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -3.814 3.002 -0.927 0.00 0.00 +0.006 A ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 1 15 TORSDOF 9 ENDMDL MODEL 1198 REMARK Name = DCSD001348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.533 -1.654 2.769 0.00 0.00 +0.202 A ATOM 2 N LIG 1 4.320 -1.033 3.730 0.00 0.00 -0.204 NA ATOM 3 C LIG 1 4.001 0.136 4.207 0.00 0.00 +0.192 A ATOM 4 C LIG 1 2.764 0.734 3.659 0.00 0.00 +0.152 A ATOM 5 N LIG 1 2.251 1.883 3.965 0.00 0.00 -0.216 NA ATOM 6 C LIG 1 1.028 1.938 3.110 0.00 0.00 +0.182 C ATOM 7 BR LIG 1 -0.538 2.150 4.238 0.00 0.00 -0.008 Br ATOM 8 N LIG 1 0.989 0.679 2.324 0.00 0.00 -0.266 N ATOM 9 C LIG 1 2.004 -0.012 2.653 0.00 0.00 +0.170 A ATOM 10 N LIG 1 2.429 -1.226 2.220 0.00 0.00 -0.205 NA ENDROOT BRANCH 8 11 ATOM 11 C1* LIG 1 -0.023 0.384 1.300 0.00 0.00 +0.241 C ATOM 12 O4* LIG 1 -0.299 -1.008 1.053 0.00 0.00 -0.331 OA ATOM 13 C4* LIG 1 -0.123 -1.270 -0.348 0.00 0.00 +0.183 C ATOM 14 C3* LIG 1 -0.239 0.079 -1.034 0.00 0.00 +0.216 C ATOM 15 C2* LIG 1 0.434 0.985 -0.025 0.00 0.00 +0.234 C BRANCH 14 16 ATOM 16 O3* LIG 1 0.441 0.104 -2.274 0.00 0.00 -0.217 OA ATOM 17 H3* LIG 1 1.350 -0.202 -2.109 0.00 0.00 +0.000 HD ENDBRANCH 14 16 BRANCH 15 18 ATOM 18 O2* LIG 1 -0.017 2.321 -0.183 0.00 0.00 -0.215 OA ATOM 19 H2* LIG 1 -0.978 2.314 -0.041 0.00 0.00 +0.000 HD ENDBRANCH 15 18 BRANCH 13 20 ATOM 20 C5* LIG 1 -1.163 -2.274 -0.812 0.00 0.00 +0.214 C BRANCH 20 21 ATOM 21 O5* LIG 1 -0.960 -3.496 -0.120 0.00 0.00 -0.218 OA ATOM 22 H5* LIG 1 -1.637 -4.117 -0.437 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 8 11 BRANCH 3 23 ATOM 23 N LIG 1 4.700 0.835 5.150 0.00 0.00 -0.105 N ATOM 24 H LIG 1 5.533 0.433 5.520 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 4.354 1.724 5.437 0.00 0.00 +0.000 HD ENDBRANCH 3 23 TORSDOF 6 ENDMDL MODEL 1199 REMARK Name = DCSD001349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.193 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.002 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 2.419 0.126 4.787 0.00 0.00 +0.282 C ATOM 9 O LIG 1 2.074 1.280 4.544 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 3.466 -0.193 5.626 0.00 0.00 -0.086 N ATOM 11 H LIG 1 3.993 0.533 6.099 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 3.754 -1.150 5.798 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 0.385 -1.171 4.654 0.00 0.00 -0.118 NA ATOM 14 H LIG 1 -0.270 -1.732 4.149 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.192 -0.832 5.574 0.00 0.00 +0.000 HD ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 1200 REMARK Name = DCSD001350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.057 -0.497 3.235 0.00 0.00 +0.335 C ATOM 2 O LIG 1 -1.103 -0.343 3.599 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 0.503 -0.385 1.953 0.00 0.00 -0.448 OA BRANCH 3 4 ATOM 4 C LIG 1 -0.490 -0.059 0.975 0.00 0.00 +0.209 C ATOM 5 C LIG 1 0.167 0.027 -0.386 0.00 0.00 +0.051 C ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 1.165 -0.843 4.202 0.00 0.00 +0.198 C BRANCH 6 7 ATOM 7 N LIG 1 0.715 -0.957 5.559 0.00 0.00 -0.205 NA ATOM 8 H LIG 1 0.004 -1.694 5.639 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 1.814 -1.283 6.470 0.00 0.00 +0.108 C ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 4 ENDMDL MODEL 1201 REMARK Name = DCSD001351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 12 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.042 -9.404 1.114 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -4.828 -10.620 1.380 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.846 -8.595 1.661 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.016 -8.125 -1.157 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -5.878 -9.082 -1.930 0.00 0.00 -0.020 A ATOM 26 C LIG 1 -7.189 -9.326 -1.520 0.00 0.00 -0.002 A ATOM 27 C LIG 1 -7.991 -10.214 -2.238 0.00 0.00 +0.029 A ATOM 28 C LIG 1 -7.481 -10.858 -3.365 0.00 0.00 +0.140 A ATOM 29 F LIG 1 -8.251 -11.709 -4.056 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -6.170 -10.614 -3.775 0.00 0.00 +0.029 A ATOM 31 C LIG 1 -5.369 -9.726 -3.057 0.00 0.00 -0.002 A ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 1202 REMARK Name = DCSD001352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 -1.036 -0.027 -2.121 0.00 0.00 +0.306 P ATOM 2 BR LIG 1 0.566 0.468 -3.483 0.00 0.00 +0.205 Br ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 -2.443 -3.368 -3.665 0.00 0.00 +0.023 C ATOM 4 C LIG 1 -1.690 -2.048 -3.761 0.00 0.00 -0.393 C ATOM 5 N LIG 1 -1.556 -1.570 -2.385 0.00 0.00 -0.116 NA ATOM 6 C LIG 1 -2.740 -2.055 -1.682 0.00 0.00 -0.393 C ATOM 7 C LIG 1 -2.907 -3.461 -2.221 0.00 0.00 +0.023 C ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 -0.517 0.093 -0.559 0.00 0.00 -0.116 NA ATOM 9 C LIG 1 0.391 -0.920 -0.028 0.00 0.00 +0.117 C ATOM 10 C LIG 1 0.657 -0.436 1.383 0.00 0.00 +0.023 C ATOM 11 C LIG 1 0.639 1.080 1.270 0.00 0.00 +0.023 C ATOM 12 C LIG 1 -0.004 1.376 -0.078 0.00 0.00 +0.117 C ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 -2.307 1.001 -2.335 0.00 0.00 -0.116 NA ATOM 14 C LIG 1 -2.054 2.348 -2.847 0.00 0.00 +0.646 C ATOM 15 C LIG 1 -3.358 3.111 -2.658 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -4.238 2.199 -1.818 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.283 1.165 -1.259 0.00 0.00 -0.393 C ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 1203 REMARK Name = DCSD001353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.195 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.017 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.889 -2.233 2.705 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 3.716 -2.168 3.658 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 C LIG 1 -0.389 0.129 2.675 0.00 0.00 +0.057 C BRANCH 9 10 ATOM 10 CA LIG 1 -0.176 1.612 3.006 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 N LIG 1 -1.389 2.143 3.680 0.00 0.00 -0.120 NA ATOM 12 H1 LIG 1 -1.268 2.942 4.244 0.00 0.00 +0.000 HD ATOM 13 H2 LIG 1 -2.257 1.799 3.367 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 0.949 1.935 3.999 0.00 0.00 +0.382 C ATOM 15 OXT LIG 1 1.814 2.768 3.611 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 0.872 1.314 5.099 0.00 0.00 -0.244 OA ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 5 ENDMDL MODEL 1204 REMARK Name = DCSD001354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.195 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.017 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.889 -2.233 2.705 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 3.716 -2.168 3.658 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 C LIG 1 -0.389 0.129 2.675 0.00 0.00 +0.057 C BRANCH 9 10 ATOM 10 CA LIG 1 -0.176 1.612 3.006 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 N LIG 1 -1.389 2.143 3.680 0.00 0.00 -0.120 NA ATOM 12 H1 LIG 1 -1.268 2.942 4.244 0.00 0.00 +0.000 HD ATOM 13 H2 LIG 1 -2.257 1.799 3.367 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 0.949 1.935 3.999 0.00 0.00 +0.382 C ATOM 15 OXT LIG 1 1.814 2.768 3.611 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 0.872 1.314 5.099 0.00 0.00 -0.244 OA ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 5 ENDMDL MODEL 1205 REMARK Name = DCSD001356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.290 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.071 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.014 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.932 -2.258 2.736 0.00 0.00 +0.081 N ATOM 8 O LIG 1 3.874 -2.267 3.989 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 4.893 -2.769 2.110 0.00 0.00 -0.576 OA ENDBRANCH 3 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.057 C BRANCH 10 11 ATOM 11 CA LIG 1 -0.175 1.612 3.006 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 N LIG 1 -1.388 2.144 3.680 0.00 0.00 -0.120 NA ATOM 13 H1 LIG 1 -1.268 2.942 4.244 0.00 0.00 +0.000 HD ATOM 14 H2 LIG 1 -2.256 1.800 3.367 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 0.949 1.935 3.999 0.00 0.00 +0.382 C ATOM 16 OXT LIG 1 1.815 2.768 3.610 0.00 0.00 -0.244 OA ATOM 17 O LIG 1 0.873 1.314 5.099 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 5 ENDMDL MODEL 1206 REMARK Name = DCSD001357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.099 2.641 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.628 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.057 C BRANCH 10 11 ATOM 11 CA LIG 1 3.861 -3.726 -0.444 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 N LIG 1 5.038 -4.235 -1.195 0.00 0.00 -0.120 NA ATOM 13 H1 LIG 1 5.197 -5.207 -1.164 0.00 0.00 +0.000 HD ATOM 14 H2 LIG 1 5.459 -3.614 -1.833 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 3.764 -4.686 0.750 0.00 0.00 +0.382 C ATOM 16 OXT LIG 1 2.737 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 17 O LIG 1 4.736 -4.620 1.558 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 5 ENDMDL MODEL 1207 REMARK Name = DCSD001358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 -4.814 1.632 7.793 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.019 A ATOM 17 C LIG 1 -6.079 0.072 6.451 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -7.267 0.614 6.941 0.00 0.00 +0.075 A ATOM 19 C LIG 1 -7.228 1.665 7.858 0.00 0.00 +0.290 A ATOM 20 C LIG 1 -6.002 2.174 8.284 0.00 0.00 +0.075 A BRANCH 19 21 ATOM 21 N LIG 1 -8.438 2.216 8.357 0.00 0.00 +0.081 N ATOM 22 O LIG 1 -9.531 1.744 7.960 0.00 0.00 +0.042 OA ATOM 23 O LIG 1 -8.381 3.161 9.180 0.00 0.00 -0.576 OA ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 1208 REMARK Name = DCSD001359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 -1.036 -0.027 -2.121 0.00 0.00 +0.338 P ATOM 2 CL LIG 1 0.309 0.795 -3.364 0.00 0.00 +0.153 Cl ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 -1.790 -3.472 -3.879 0.00 0.00 +0.023 C ATOM 4 C LIG 1 -1.311 -2.027 -3.890 0.00 0.00 -0.392 C ATOM 5 N LIG 1 -1.249 -1.621 -2.486 0.00 0.00 -0.111 NA ATOM 6 C LIG 1 -2.303 -2.374 -1.810 0.00 0.00 -0.392 C ATOM 7 C LIG 1 -2.201 -3.748 -2.442 0.00 0.00 +0.023 C ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 -0.517 0.093 -0.559 0.00 0.00 -0.111 NA ATOM 9 C LIG 1 0.584 -0.753 -0.105 0.00 0.00 +0.117 C ATOM 10 C LIG 1 0.780 -0.316 1.333 0.00 0.00 +0.023 C ATOM 11 C LIG 1 0.462 1.170 1.322 0.00 0.00 +0.023 C ATOM 12 C LIG 1 -0.256 1.418 0.003 0.00 0.00 +0.117 C ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 -2.486 0.745 -2.258 0.00 0.00 -0.111 NA ATOM 14 C LIG 1 -2.509 2.146 -2.680 0.00 0.00 +0.646 C ATOM 15 C LIG 1 -3.932 2.626 -2.433 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -4.603 1.508 -1.652 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.455 0.645 -1.169 0.00 0.00 -0.392 C ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 1209 REMARK Name = DCSD001360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.892 -0.328 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.342 0.797 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.133 1.434 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.219 -11.249 0.910 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.075 -10.653 2.167 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.250 -9.283 2.269 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.563 -8.511 1.128 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.043 1.504 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.428 -7.082 2.999 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.423 -6.029 3.901 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.144 -6.310 5.239 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.121 -7.625 5.658 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.110 -8.685 4.746 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.712 -9.097 -0.118 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.168 -8.406 3.418 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.535 -10.478 -0.221 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.809 0.328 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.964 -7.053 0.222 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -6.338 -7.375 -0.941 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -6.223 -7.609 1.328 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.537 -4.715 1.291 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -6.821 -4.066 0.860 0.00 0.00 -0.019 A ATOM 26 C LIG 1 -8.043 -4.584 1.288 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -9.235 -3.981 0.888 0.00 0.00 +0.075 A ATOM 28 C LIG 1 -9.206 -2.860 0.059 0.00 0.00 +0.290 A ATOM 29 C LIG 1 -7.984 -2.342 -0.370 0.00 0.00 +0.075 A ATOM 30 C LIG 1 -6.792 -2.945 0.030 0.00 0.00 +0.002 A BRANCH 28 31 ATOM 31 N LIG 1 -10.420 -2.247 -0.349 0.00 0.00 +0.081 N ATOM 32 O LIG 1 -11.508 -2.729 0.048 0.00 0.00 +0.042 OA ATOM 33 O LIG 1 -10.371 -1.239 -1.096 0.00 0.00 -0.576 OA ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 8 ENDMDL MODEL 1210 REMARK Name = DCSD001361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.591 -1.823 0.989 0.00 0.00 +0.035 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.351 -0.621 0.835 0.00 0.00 +0.028 C BRANCH 2 6 ATOM 3 C LIG 1 -0.589 1.865 4.333 0.00 0.00 +0.000 A ATOM 4 C LIG 1 0.369 2.129 3.353 0.00 0.00 -0.000 A ATOM 5 C LIG 1 0.446 1.322 2.218 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -0.435 0.251 2.062 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -1.392 -0.013 3.042 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -1.469 0.794 4.177 0.00 0.00 -0.000 A ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 CA LIG 1 0.637 -2.756 -0.229 0.00 0.00 +0.195 C BRANCH 9 10 ATOM 10 N LIG 1 1.457 -3.909 0.073 0.00 0.00 -0.121 NA ATOM 11 H1 LIG 1 1.454 -4.271 1.009 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 1.843 -4.438 -0.687 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 1.149 -2.072 -1.507 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 0.366 -2.091 -2.497 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 2.300 -1.557 -1.403 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1211 REMARK Name = DCSD001362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.075 -2.243 -0.111 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.002 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.029 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 7 F LIG 1 -0.271 0.069 2.602 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.029 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 CA LIG 1 3.863 -3.726 -0.443 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 N LIG 1 5.041 -4.234 -1.193 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 5.200 -5.206 -1.162 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 5.462 -3.613 -1.831 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 3.766 -4.685 0.752 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 2.740 -5.419 0.796 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 4.738 -4.618 1.559 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1212 REMARK Name = DCSD001363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.193 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.196 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.191 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.259 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.191 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.196 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 0.994 1.729 4.090 0.00 0.00 -0.105 N ATOM 8 H LIG 1 0.758 1.725 5.058 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.806 2.193 3.745 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 -2.636 -1.171 3.329 0.00 0.00 -0.086 N ATOM 11 H LIG 1 -2.885 -1.066 4.290 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -3.208 -1.691 2.696 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 6 13 ATOM 13 N LIG 1 0.101 -0.002 -0.320 0.00 0.00 -0.105 N ATOM 14 H LIG 1 -0.502 -0.535 -0.908 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.856 0.535 -0.686 0.00 0.00 +0.000 HD ENDBRANCH 6 13 BRANCH 1 16 ATOM 16 N LIG 1 1.671 1.583 1.375 0.00 0.00 -0.024 NA ATOM 17 O LIG 1 1.393 2.724 0.983 0.00 0.00 -0.143 OA ENDBRANCH 1 16 TORSDOF 4 ENDMDL MODEL 1213 REMARK Name = DCSD001364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.301 -0.010 0.600 0.00 0.00 +0.177 C ATOM 2 N LIG 1 -1.534 0.163 0.944 0.00 0.00 -0.213 NA ATOM 3 C LIG 1 -2.180 0.392 -0.266 0.00 0.00 +0.200 C ATOM 4 BR LIG 1 -4.029 0.706 -0.306 0.00 0.00 -0.006 Br ATOM 5 N LIG 1 -1.456 0.379 -1.350 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 0.859 -0.289 1.451 0.00 0.00 +0.304 C ATOM 7 O LIG 1 0.743 -0.390 2.657 0.00 0.00 -0.263 OA ATOM 8 N LIG 1 1.992 -0.400 0.660 0.00 0.00 -0.150 N ATOM 9 H LIG 1 2.865 -0.596 1.141 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 2.060 -0.270 -0.749 0.00 0.00 +0.373 C ATOM 11 O LIG 1 3.152 -0.397 -1.307 0.00 0.00 -0.242 OA ATOM 12 N LIG 1 0.905 -0.004 -1.481 0.00 0.00 -0.170 NA ATOM 13 C LIG 1 -0.211 0.120 -0.854 0.00 0.00 +0.192 C ENDROOT TORSDOF 0 ENDMDL MODEL 1214 REMARK Name = DCSD001365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.216 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.002 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 2.293 -2.331 4.721 0.00 0.00 -0.116 NA ATOM 9 H1 LIG 1 2.634 -2.321 5.662 0.00 0.00 +0.000 HD ATOM 10 H2 LIG 1 2.124 -3.188 4.234 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 C LIG 1 2.438 0.159 4.728 0.00 0.00 +0.386 C ATOM 12 OXT LIG 1 1.720 0.915 5.441 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 3.656 0.282 4.409 0.00 0.00 -0.244 OA ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 1215 REMARK Name = DCSD001367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.154 N ATOM 3 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 5 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA BRANCH 2 6 ATOM 6 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.223 C BRANCH 6 10 ATOM 7 C LIG 1 -4.651 -7.994 -4.242 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -4.606 -6.941 -3.329 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -4.467 -7.205 -1.966 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -4.375 -8.523 -1.517 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -4.420 -9.576 -2.431 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -4.559 -9.312 -3.793 0.00 0.00 -0.000 A ENDBRANCH 6 10 BRANCH 6 13 ATOM 13 C LIG 1 -5.616 -8.958 0.585 0.00 0.00 +0.389 C ATOM 14 OXT LIG 1 -5.873 -10.078 1.111 0.00 0.00 -0.243 OA ATOM 15 O LIG 1 -6.351 -7.932 0.493 0.00 0.00 -0.243 OA ENDBRANCH 6 13 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 16 17 ATOM 17 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 18 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 19 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 21 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 22 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 23 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ATOM 24 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 28 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 29 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 6 ENDMDL MODEL 1216 REMARK Name = DCSD001368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.435 -0.060 -2.028 0.00 0.00 +0.422 C ATOM 2 O LIG 1 2.100 0.790 -2.847 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 1.602 -0.673 -1.117 0.00 0.00 -0.154 N ATOM 4 H LIG 1 2.004 -1.364 -0.490 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 3.706 -0.541 -1.887 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 4.685 0.011 -2.775 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 8.491 -1.794 -1.958 0.00 0.00 +0.000 A ATOM 8 C LIG 1 7.632 -2.370 -2.895 0.00 0.00 -0.000 A ATOM 9 C LIG 1 6.395 -1.782 -3.160 0.00 0.00 -0.001 A ATOM 10 C LIG 1 6.016 -0.620 -2.489 0.00 0.00 +0.021 A ATOM 11 C LIG 1 6.875 -0.045 -1.552 0.00 0.00 -0.001 A ATOM 12 C LIG 1 8.112 -0.632 -1.287 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA LIG 1 0.190 -0.390 -1.003 0.00 0.00 +0.223 C BRANCH 13 14 ATOM 14 C LIG 1 -0.070 1.081 -0.770 0.00 0.00 +0.008 A ATOM 15 C LIG 1 0.799 1.825 0.028 0.00 0.00 -0.002 A ATOM 16 C LIG 1 0.559 3.182 0.244 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -0.550 3.795 -0.338 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -1.419 3.052 -1.136 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -1.179 1.695 -1.352 0.00 0.00 -0.002 A ENDBRANCH 13 14 BRANCH 13 20 ATOM 20 C LIG 1 -0.517 -1.203 0.087 0.00 0.00 +0.389 C ATOM 21 OXT LIG 1 -1.399 -2.016 -0.309 0.00 0.00 -0.243 OA ATOM 22 O LIG 1 -0.131 -0.955 1.266 0.00 0.00 -0.243 OA ENDBRANCH 13 20 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 1217 REMARK Name = DCSD001369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.105 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.189 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.370 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.173 NA ATOM 5 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.174 A ATOM 6 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.065 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 1.005 1.735 4.074 0.00 0.00 -0.107 N ATOM 8 H LIG 1 0.781 1.740 5.045 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.814 2.194 3.716 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 3 10 ATOM 10 O LIG 1 -2.607 -1.154 3.316 0.00 0.00 -0.243 OA ATOM 11 H LIG 1 -3.029 -1.643 2.598 0.00 0.00 +0.000 HD ENDBRANCH 3 10 BRANCH 6 12 ATOM 12 C LIG 1 1.751 1.625 1.302 0.00 0.00 +0.213 C BRANCH 12 13 ATOM 13 O LIG 1 2.945 1.199 1.951 0.00 0.00 -0.215 OA ATOM 14 H LIG 1 3.672 1.703 1.552 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 4 ENDMDL MODEL 1218 REMARK Name = DCSD001370 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.435 -0.060 -2.028 0.00 0.00 +0.422 C ATOM 2 O LIG 1 2.100 0.790 -2.847 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 1.602 -0.673 -1.117 0.00 0.00 -0.154 N ATOM 4 H LIG 1 2.004 -1.364 -0.490 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 3.706 -0.541 -1.887 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 4.685 0.011 -2.775 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 8.491 -1.794 -1.958 0.00 0.00 +0.000 A ATOM 8 C LIG 1 7.632 -2.370 -2.895 0.00 0.00 -0.000 A ATOM 9 C LIG 1 6.395 -1.782 -3.160 0.00 0.00 -0.001 A ATOM 10 C LIG 1 6.016 -0.620 -2.489 0.00 0.00 +0.021 A ATOM 11 C LIG 1 6.875 -0.045 -1.552 0.00 0.00 -0.001 A ATOM 12 C LIG 1 8.112 -0.632 -1.287 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA LIG 1 0.190 -0.390 -1.003 0.00 0.00 +0.223 C BRANCH 13 14 ATOM 14 C LIG 1 -0.070 1.081 -0.770 0.00 0.00 +0.008 A ATOM 15 C LIG 1 0.799 1.825 0.028 0.00 0.00 -0.002 A ATOM 16 C LIG 1 0.559 3.182 0.244 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -0.550 3.795 -0.338 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -1.419 3.052 -1.136 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -1.179 1.695 -1.352 0.00 0.00 -0.002 A ENDBRANCH 13 14 BRANCH 13 20 ATOM 20 C LIG 1 -0.517 -1.203 0.087 0.00 0.00 +0.389 C ATOM 21 OXT LIG 1 -1.399 -2.016 -0.309 0.00 0.00 -0.243 OA ATOM 22 O LIG 1 -0.131 -0.955 1.266 0.00 0.00 -0.243 OA ENDBRANCH 13 20 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 1219 REMARK Name = DCSD001371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.019 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.017 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.128 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.212 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.043 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.769 -1.107 4.087 0.00 0.00 -0.125 N ATOM 8 H LIG 1 0.972 -0.738 4.564 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 2.498 -1.580 4.580 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.299 0.081 2.594 0.00 0.00 -0.285 OA ATOM 11 H LIG 1 -0.923 0.446 1.948 0.00 0.00 +0.000 HD ENDBRANCH 5 10 BRANCH 2 12 ATOM 12 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.057 C BRANCH 12 13 ATOM 13 CA LIG 1 3.861 -3.726 -0.444 0.00 0.00 +0.199 C BRANCH 13 14 ATOM 14 N LIG 1 5.037 -4.235 -1.196 0.00 0.00 -0.120 NA ATOM 15 H1 LIG 1 5.197 -5.207 -1.165 0.00 0.00 +0.000 HD ATOM 16 H2 LIG 1 5.458 -3.613 -1.834 0.00 0.00 +0.000 HD ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 3.764 -4.686 0.750 0.00 0.00 +0.382 C ATOM 18 OXT LIG 1 2.737 -5.419 0.794 0.00 0.00 -0.244 OA ATOM 19 O LIG 1 4.736 -4.620 1.556 0.00 0.00 -0.244 OA ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 2 12 TORSDOF 6 ENDMDL MODEL 1220 REMARK Name = DCSD001372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.657 1.584 -1.359 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.949 2.094 -0.280 0.00 0.00 -0.203 NA ATOM 3 C LIG 1 0.258 1.078 0.138 0.00 0.00 +0.187 A ATOM 4 N LIG 1 -0.637 0.879 1.149 0.00 0.00 -0.196 N ATOM 5 H LIG 1 -0.885 1.641 1.772 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.202 -0.364 1.316 0.00 0.00 +0.227 A ATOM 7 CL LIG 1 -2.312 -0.513 2.611 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 -0.959 -1.413 0.579 0.00 0.00 -0.197 NA ATOM 9 C LIG 1 -0.042 -1.264 -0.480 0.00 0.00 +0.193 A ATOM 10 C LIG 1 0.562 -0.078 -0.720 0.00 0.00 +0.153 A ATOM 11 N LIG 1 1.468 0.330 -1.657 0.00 0.00 -0.218 NA ENDROOT BRANCH 9 12 ATOM 12 N LIG 1 0.258 -2.332 -1.296 0.00 0.00 -0.105 N ATOM 13 H LIG 1 -0.188 -3.197 -1.113 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 0.908 -2.187 -2.029 0.00 0.00 +0.000 HD ENDBRANCH 9 12 TORSDOF 1 ENDMDL MODEL 1221 REMARK Name = DCSD001373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 -4.814 1.632 7.793 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.019 A ATOM 17 C LIG 1 -6.079 0.072 6.451 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -7.267 0.614 6.941 0.00 0.00 +0.075 A ATOM 19 C LIG 1 -7.228 1.665 7.858 0.00 0.00 +0.290 A ATOM 20 C LIG 1 -6.002 2.174 8.284 0.00 0.00 +0.075 A BRANCH 19 21 ATOM 21 N LIG 1 -8.438 2.216 8.357 0.00 0.00 +0.081 N ATOM 22 O LIG 1 -9.531 1.744 7.960 0.00 0.00 +0.042 OA ATOM 23 O LIG 1 -8.381 3.161 9.180 0.00 0.00 -0.576 OA ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 1222 REMARK Name = DCSD001374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.099 2.641 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.628 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.057 C BRANCH 10 11 ATOM 11 CA LIG 1 3.861 -3.726 -0.444 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 N LIG 1 5.038 -4.235 -1.195 0.00 0.00 -0.120 NA ATOM 13 H1 LIG 1 5.197 -5.207 -1.164 0.00 0.00 +0.000 HD ATOM 14 H2 LIG 1 5.459 -3.614 -1.833 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 3.764 -4.686 0.750 0.00 0.00 +0.382 C ATOM 16 OXT LIG 1 2.737 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 17 O LIG 1 4.736 -4.620 1.558 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 5 ENDMDL MODEL 1223 REMARK Name = DCSD001375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.099 2.641 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.628 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.057 C BRANCH 10 11 ATOM 11 CA LIG 1 3.861 -3.726 -0.444 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 N LIG 1 5.038 -4.235 -1.195 0.00 0.00 -0.120 NA ATOM 13 H1 LIG 1 5.197 -5.207 -1.164 0.00 0.00 +0.000 HD ATOM 14 H2 LIG 1 5.459 -3.614 -1.833 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 3.764 -4.686 0.750 0.00 0.00 +0.382 C ATOM 16 OXT LIG 1 2.737 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 17 O LIG 1 4.736 -4.620 1.558 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 5 ENDMDL MODEL 1224 REMARK Name = DCSD001376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.143 1.653 3.138 0.00 0.00 +0.182 C ATOM 2 N LIG 1 0.989 0.679 2.324 0.00 0.00 -0.269 N ATOM 3 C LIG 1 2.159 -0.254 2.607 0.00 0.00 +0.170 C ATOM 4 N LIG 1 2.515 -1.375 2.101 0.00 0.00 -0.198 NA ATOM 5 C LIG 1 3.667 -1.866 2.682 0.00 0.00 +0.227 C ATOM 6 CL LIG 1 4.220 -3.370 2.063 0.00 0.00 -0.041 Cl ATOM 7 N LIG 1 4.363 -1.312 3.634 0.00 0.00 -0.197 NA ATOM 8 C LIG 1 3.943 -0.089 4.160 0.00 0.00 +0.193 C ATOM 9 C LIG 1 2.830 0.479 3.666 0.00 0.00 +0.152 C ATOM 10 N LIG 1 2.256 1.562 3.970 0.00 0.00 -0.219 NA ENDROOT BRANCH 2 11 ATOM 11 C1* LIG 1 -0.023 0.384 1.300 0.00 0.00 +0.241 C ATOM 12 O4* LIG 1 -0.299 -1.008 1.053 0.00 0.00 -0.331 OA ATOM 13 C4* LIG 1 -0.123 -1.270 -0.348 0.00 0.00 +0.183 C ATOM 14 C3* LIG 1 -0.239 0.079 -1.034 0.00 0.00 +0.216 C ATOM 15 C2* LIG 1 0.434 0.985 -0.025 0.00 0.00 +0.234 C BRANCH 14 16 ATOM 16 O3* LIG 1 0.441 0.104 -2.274 0.00 0.00 -0.217 OA ATOM 17 H3* LIG 1 1.350 -0.202 -2.109 0.00 0.00 +0.000 HD ENDBRANCH 14 16 BRANCH 15 18 ATOM 18 O2* LIG 1 -0.017 2.321 -0.183 0.00 0.00 -0.215 OA ATOM 19 H2* LIG 1 -0.978 2.314 -0.041 0.00 0.00 +0.000 HD ENDBRANCH 15 18 BRANCH 13 20 ATOM 20 C5* LIG 1 -1.163 -2.274 -0.812 0.00 0.00 +0.214 C BRANCH 20 21 ATOM 21 O5* LIG 1 -0.960 -3.496 -0.120 0.00 0.00 -0.218 OA ATOM 22 H5* LIG 1 -1.637 -4.117 -0.437 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 2 11 BRANCH 8 23 ATOM 23 N LIG 1 4.645 0.534 5.165 0.00 0.00 -0.105 N ATOM 24 H LIG 1 5.462 0.088 5.508 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 4.305 1.401 5.504 0.00 0.00 +0.000 HD ENDBRANCH 8 23 TORSDOF 6 ENDMDL MODEL 1225 REMARK Name = DCSD001377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.550 1.036 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.246 0.907 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.653 2.164 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.252 -9.282 2.269 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.565 -8.508 1.129 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.041 1.507 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.426 -7.082 3.002 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.419 -6.031 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.138 -6.314 5.242 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.126 -7.629 5.659 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.687 4.746 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.118 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.407 3.418 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.541 -10.474 -0.223 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.661 -6.970 -0.491 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -5.785 -6.773 -1.732 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.960 -7.994 0.190 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.890 -5.337 1.527 0.00 0.00 +0.059 C BRANCH 24 25 ATOM 25 C LIG 1 -6.935 -4.323 1.157 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -6.626 -2.963 1.175 0.00 0.00 -0.026 A ATOM 27 C LIG 1 -5.262 -2.488 1.558 0.00 0.00 +0.031 C ATOM 28 C LIG 1 -7.597 -2.023 0.831 0.00 0.00 -0.009 A ATOM 29 C LIG 1 -8.877 -2.442 0.470 0.00 0.00 -0.022 A ATOM 30 C LIG 1 -9.916 -1.436 0.104 0.00 0.00 +0.031 C ATOM 31 C LIG 1 -9.187 -3.802 0.453 0.00 0.00 -0.009 A ATOM 32 C LIG 1 -8.216 -4.743 0.796 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -8.572 -6.193 0.768 0.00 0.00 +0.031 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 1226 REMARK Name = DCSD001378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.156 -2.841 2.052 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.165 -3.870 2.181 0.00 0.00 -0.159 N ATOM 3 H LIG 1 1.067 -4.710 1.620 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.250 -3.774 3.023 0.00 0.00 +0.421 C ATOM 5 O LIG 1 2.505 -2.827 3.760 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 3.014 -4.902 2.917 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 4.185 -4.943 3.741 0.00 0.00 +0.138 C ATOM 8 C LIG 1 5.092 -3.776 3.356 0.00 0.00 +0.044 C ATOM 9 C LIG 1 4.884 -6.276 3.480 0.00 0.00 +0.044 C ATOM 10 C LIG 1 3.754 -4.839 5.203 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -1.211 -3.482 1.763 0.00 0.00 +0.384 C ATOM 12 OXT LIG 1 -2.090 -3.339 2.658 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -1.291 -4.071 0.647 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 0.591 -1.823 0.989 0.00 0.00 +0.038 C BRANCH 14 15 ATOM 15 C LIG 1 -0.341 -0.611 0.849 0.00 0.00 +0.029 C BRANCH 15 19 ATOM 16 C LIG 1 1.010 2.302 -2.008 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.179 1.258 -2.416 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -0.259 0.313 -1.488 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.133 0.411 -0.153 0.00 0.00 -0.022 A ATOM 20 C LIG 1 0.964 1.455 0.254 0.00 0.00 -0.004 A ATOM 21 C LIG 1 1.402 2.401 -0.673 0.00 0.00 -0.000 A ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 1227 REMARK Name = DCSD001379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.075 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.334 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.333 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.334 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.075 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.008 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.012 -2.211 -0.097 0.00 0.00 +0.085 N ATOM 8 O LIG 1 3.946 -3.418 -0.427 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 5.007 -1.498 -0.366 0.00 0.00 -0.576 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 1.736 -1.090 4.097 0.00 0.00 +0.085 N ATOM 11 O LIG 1 2.240 -0.134 4.733 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 1.180 -2.056 4.670 0.00 0.00 -0.576 OA ENDBRANCH 4 10 BRANCH 3 13 ATOM 13 O LIG 1 3.892 -2.235 2.709 0.00 0.00 -0.273 OA ATOM 14 H LIG 1 4.560 -2.585 2.101 0.00 0.00 +0.000 HD ENDBRANCH 3 13 BRANCH 6 15 ATOM 15 C LIG 1 -0.300 0.173 -0.210 0.00 0.00 +0.057 C BRANCH 15 16 ATOM 16 CA LIG 1 -0.068 1.664 -0.483 0.00 0.00 +0.199 C BRANCH 16 17 ATOM 17 N LIG 1 -1.197 2.197 -1.289 0.00 0.00 -0.120 NA ATOM 18 H1 LIG 1 -1.358 3.168 -1.239 0.00 0.00 +0.000 HD ATOM 19 H2 LIG 1 -1.578 1.596 -1.970 0.00 0.00 +0.000 HD ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C LIG 1 -0.045 2.588 0.743 0.00 0.00 +0.382 C ATOM 21 OXT LIG 1 0.977 3.318 0.873 0.00 0.00 -0.244 OA ATOM 22 O LIG 1 -1.065 2.499 1.487 0.00 0.00 -0.244 OA ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 6 15 TORSDOF 7 ENDMDL MODEL 1228 REMARK Name = DCSD001380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.099 2.641 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.628 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.057 C BRANCH 10 11 ATOM 11 CA LIG 1 3.861 -3.726 -0.444 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 N LIG 1 5.038 -4.235 -1.195 0.00 0.00 -0.120 NA ATOM 13 H1 LIG 1 5.197 -5.207 -1.164 0.00 0.00 +0.000 HD ATOM 14 H2 LIG 1 5.459 -3.614 -1.833 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 3.764 -4.686 0.750 0.00 0.00 +0.382 C ATOM 16 OXT LIG 1 2.737 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 17 O LIG 1 4.736 -4.620 1.558 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 5 ENDMDL MODEL 1229 REMARK Name = DCSD001381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.681 -4.002 4.632 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.182 -3.097 3.691 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.262 -3.555 2.761 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.846 -4.906 2.767 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.169 -5.152 1.659 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.262 -3.775 1.018 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.044 -3.377 -0.054 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.971 -2.045 -0.464 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.129 -1.135 0.197 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.655 -1.539 1.282 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.335 -5.805 3.700 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.582 -2.861 1.689 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.261 -5.343 4.637 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.281 -6.228 0.679 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.504 -5.822 0.091 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.064 -6.679 -0.830 0.00 0.00 +0.405 C ATOM 17 O LIG 1 -1.542 -7.749 -1.137 0.00 0.00 -0.226 OA ATOM 18 N LIG 1 -3.269 -6.208 -1.364 0.00 0.00 -0.234 N ATOM 19 C LIG 1 -4.024 -6.968 -2.355 0.00 0.00 +0.119 C BRANCH 18 20 ATOM 20 C LIG 1 -3.843 -4.932 -0.963 0.00 0.00 +0.211 C BRANCH 20 21 ATOM 21 C LIG 1 -4.743 -5.233 0.223 0.00 0.00 +0.385 C ATOM 22 O LIG 1 -5.958 -4.920 0.069 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -4.163 -5.747 1.221 0.00 0.00 -0.244 OA ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 1230 REMARK Name = DCSD001382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.030 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.167 A ATOM 3 F LIG 1 3.957 -2.181 -0.039 0.00 0.00 -0.202 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.170 A ATOM 5 F LIG 1 3.873 -2.223 2.694 0.00 0.00 -0.202 F ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.061 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 8 F LIG 1 -0.268 0.065 2.611 0.00 0.00 -0.204 F ATOM 9 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -0.299 0.173 -0.212 0.00 0.00 +0.059 C BRANCH 10 11 ATOM 11 CA LIG 1 -1.429 -0.802 -0.565 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 N LIG 1 -2.499 -0.071 -1.292 0.00 0.00 -0.120 NA ATOM 13 H1 LIG 1 -3.091 -0.609 -1.867 0.00 0.00 +0.000 HD ATOM 14 H2 LIG 1 -2.680 0.853 -1.003 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 -1.070 -1.945 -1.524 0.00 0.00 +0.382 C ATOM 16 OXT LIG 1 -1.330 -3.114 -1.121 0.00 0.00 -0.244 OA ATOM 17 O LIG 1 -0.545 -1.572 -2.613 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 9 10 TORSDOF 4 ENDMDL MODEL 1231 REMARK Name = DCSD001384 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.064 1.738 -1.730 0.00 0.00 +0.014 C ATOM 2 C LIG 1 2.558 2.071 -1.666 0.00 0.00 +0.013 C ATOM 3 C LIG 1 2.538 3.481 -0.783 0.00 0.00 -0.003 C ATOM 4 C LIG 1 2.030 3.114 0.534 0.00 0.00 -0.000 C ATOM 5 C LIG 1 1.662 1.922 1.062 0.00 0.00 -0.000 C ATOM 6 C LIG 1 1.590 0.573 0.476 0.00 0.00 -0.004 C ATOM 7 C LIG 1 0.257 -0.206 0.994 0.00 0.00 -0.004 C ATOM 8 C LIG 1 -1.201 0.469 0.502 0.00 0.00 +0.013 C ATOM 9 C LIG 1 -2.478 -0.510 0.453 0.00 0.00 -0.007 C ATOM 10 C LIG 1 -2.248 -1.943 -0.392 0.00 0.00 +0.015 C ATOM 11 C LIG 1 -3.203 -3.200 0.017 0.00 0.00 +0.025 C ATOM 12 C LIG 1 -3.347 -3.351 1.555 0.00 0.00 +0.152 C ATOM 13 O LIG 1 -3.867 -4.360 2.087 0.00 0.00 -0.223 OA ATOM 14 C LIG 1 -3.184 -2.168 2.308 0.00 0.00 +0.033 C ATOM 15 C LIG 1 -4.612 -3.011 -0.660 0.00 0.00 +0.002 C ATOM 16 C LIG 1 -2.553 -4.513 -0.560 0.00 0.00 +0.002 C ATOM 17 C LIG 1 -0.826 -2.253 -0.149 0.00 0.00 -0.004 C ATOM 18 C LIG 1 -2.826 -0.956 1.814 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -3.699 0.260 -0.171 0.00 0.00 -0.001 C ATOM 20 C LIG 1 -0.905 1.001 -0.837 0.00 0.00 -0.004 C ATOM 21 C LIG 1 0.249 1.154 -1.525 0.00 0.00 -0.004 C ATOM 22 C LIG 1 0.191 -1.560 0.417 0.00 0.00 -0.001 C ATOM 23 C LIG 1 0.247 -0.279 2.569 0.00 0.00 -0.000 C ATOM 24 C LIG 1 2.886 -0.246 0.847 0.00 0.00 -0.000 C ATOM 25 C LIG 1 3.979 3.762 -0.759 0.00 0.00 +0.000 C ATOM 26 C LIG 1 1.694 4.563 -1.491 0.00 0.00 -0.000 C ATOM 27 C LIG 1 1.642 0.876 -1.156 0.00 0.00 +0.009 C ATOM 28 C LIG 1 4.830 2.813 -1.219 0.00 0.00 +0.004 C ENDROOT BRANCH 1 30 ATOM 29 C LIG 1 5.593 -0.104 -2.096 0.00 0.00 -0.009 C ATOM 30 C LIG 1 4.614 0.697 -2.535 0.00 0.00 -0.044 C ATOM 31 C LIG 1 4.108 0.428 -3.966 0.00 0.00 +0.026 C ENDBRANCH 1 30 TORSDOF 1 ENDMDL MODEL 1232 REMARK Name = DCSD001385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.963 -0.414 2.453 0.00 0.00 +0.078 A ATOM 2 C LIG 1 3.858 0.414 2.258 0.00 0.00 +0.198 A ATOM 3 C LIG 1 3.365 0.628 0.971 0.00 0.00 +0.060 A ATOM 4 C LIG 1 3.978 0.013 -0.121 0.00 0.00 +0.195 A ATOM 5 C LIG 1 5.083 -0.815 0.074 0.00 0.00 +0.042 A ATOM 6 C LIG 1 5.576 -1.028 1.361 0.00 0.00 +0.010 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 5.495 -0.652 3.788 0.00 0.00 +0.199 C ATOM 8 O LIG 1 4.784 -1.141 4.676 0.00 0.00 -0.286 OA BRANCH 7 10 ATOM 9 C LIG 1 7.440 -0.436 5.297 0.00 0.00 +0.003 C ATOM 10 C LIG 1 6.917 -0.261 4.074 0.00 0.00 +0.042 C BRANCH 9 12 ATOM 11 C LIG 1 9.790 0.097 4.693 0.00 0.00 +0.003 A ATOM 12 C LIG 1 8.816 -0.072 5.677 0.00 0.00 +0.000 A ATOM 13 C LIG 1 9.145 0.103 7.021 0.00 0.00 +0.003 A ATOM 14 C LIG 1 10.447 0.448 7.382 0.00 0.00 +0.042 A ATOM 15 C LIG 1 11.421 0.618 6.397 0.00 0.00 +0.196 A ATOM 16 C LIG 1 11.092 0.442 5.053 0.00 0.00 +0.042 A BRANCH 15 17 ATOM 17 O LIG 1 12.692 0.954 6.749 0.00 0.00 -0.287 OA ATOM 18 H LIG 1 12.763 1.040 7.713 0.00 0.00 +0.000 HD ENDBRANCH 15 17 ENDBRANCH 9 12 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 O LIG 1 3.257 1.016 3.325 0.00 0.00 -0.287 OA ATOM 20 H LIG 1 3.713 0.771 4.145 0.00 0.00 +0.000 HD ENDBRANCH 2 19 BRANCH 4 21 ATOM 21 O LIG 1 3.511 0.210 -1.386 0.00 0.00 -0.287 OA ATOM 22 H LIG 1 4.048 -0.287 -2.023 0.00 0.00 +0.000 HD ENDBRANCH 4 21 BRANCH 3 23 ATOM 23 C LIG 1 2.170 1.522 0.757 0.00 0.00 +0.058 C BRANCH 23 24 ATOM 24 C LIG 1 2.552 2.862 0.193 0.00 0.00 -0.030 C ATOM 25 C LIG 1 2.362 4.076 0.743 0.00 0.00 -0.048 C ATOM 26 C LIG 1 1.685 4.209 2.081 0.00 0.00 +0.026 C ATOM 27 C LIG 1 2.769 5.383 0.122 0.00 0.00 +0.026 C ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 8 ENDMDL MODEL 1233 REMARK Name = DCSD001386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.979 3.576 3.944 0.00 0.00 +0.196 C ATOM 2 O LIG 1 -2.035 2.291 3.306 0.00 0.00 -0.474 OA ATOM 3 C LIG 1 -0.895 1.992 2.606 0.00 0.00 +0.145 A ATOM 4 C LIG 1 0.356 2.542 2.900 0.00 0.00 +0.069 A ATOM 5 C LIG 1 0.487 3.459 4.051 0.00 0.00 +0.180 C ATOM 6 O LIG 1 1.565 3.956 4.354 0.00 0.00 -0.291 OA ATOM 7 C LIG 1 1.476 2.195 2.140 0.00 0.00 +0.005 A ATOM 8 C LIG 1 1.342 1.282 1.093 0.00 0.00 +0.021 A ATOM 9 C LIG 1 0.098 0.715 0.811 0.00 0.00 +0.195 A ATOM 10 C LIG 1 -1.019 1.065 1.570 0.00 0.00 +0.079 A ATOM 11 C LIG 1 -0.763 3.680 4.862 0.00 0.00 +0.117 C ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -4.131 4.820 4.362 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -3.265 3.785 4.715 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -3.584 2.942 5.781 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -4.768 3.134 6.492 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -5.634 4.169 6.138 0.00 0.00 +0.196 A ATOM 17 C LIG 1 -5.316 5.012 5.073 0.00 0.00 +0.042 A BRANCH 16 18 ATOM 18 O LIG 1 -6.789 4.357 6.833 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 -6.868 3.696 7.539 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 9 20 ATOM 20 O LIG 1 -0.043 -0.183 -0.203 0.00 0.00 -0.287 OA ATOM 21 H LIG 1 -0.965 -0.478 -0.264 0.00 0.00 +0.000 HD ENDBRANCH 9 20 BRANCH 8 22 ATOM 22 C LIG 1 2.545 0.916 0.287 0.00 0.00 +0.055 C BRANCH 22 23 ATOM 23 C LIG 1 3.079 -0.454 0.621 0.00 0.00 -0.030 C ATOM 24 C LIG 1 3.978 -0.787 1.567 0.00 0.00 -0.048 C ATOM 25 C LIG 1 4.588 0.274 2.445 0.00 0.00 +0.026 C ATOM 26 C LIG 1 4.468 -2.179 1.847 0.00 0.00 +0.026 C ENDBRANCH 22 23 ENDBRANCH 8 22 TORSDOF 5 ENDMDL MODEL 1234 REMARK Name = DCSD001387 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.739 0.878 0.847 0.00 0.00 -0.004 C ATOM 2 C LIG 1 -4.411 0.175 -0.251 0.00 0.00 -0.023 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -5.476 2.936 -0.333 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -5.076 2.312 0.849 0.00 0.00 -0.000 A ATOM 5 C LIG 1 -4.994 3.045 2.032 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -5.313 4.403 2.034 0.00 0.00 +0.042 A ATOM 7 C LIG 1 -5.714 5.027 0.853 0.00 0.00 +0.196 A ATOM 8 C LIG 1 -5.795 4.294 -0.331 0.00 0.00 +0.042 A BRANCH 7 9 ATOM 9 O LIG 1 -6.025 6.352 0.855 0.00 0.00 -0.287 OA ATOM 10 H LIG 1 -5.921 6.721 1.746 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 2 11 ATOM 11 C LIG 1 -4.049 -1.309 -0.328 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -4.001 -2.010 1.050 0.00 0.00 +0.009 C BRANCH 11 13 ATOM 13 C LIG 1 -2.629 -1.404 -0.895 0.00 0.00 -0.023 C ATOM 14 C LIG 1 -2.221 -2.019 -2.012 0.00 0.00 -0.005 C ENDBRANCH 11 13 BRANCH 11 15 ATOM 15 C LIG 1 -5.105 -2.025 -1.230 0.00 0.00 +0.013 C BRANCH 15 16 ATOM 16 C LIG 1 -6.547 -2.019 -0.697 0.00 0.00 +0.026 C BRANCH 16 17 ATOM 17 C LIG 1 -7.460 -2.793 -1.609 0.00 0.00 -0.035 C ATOM 18 C LIG 1 -7.811 -4.089 -1.511 0.00 0.00 -0.048 C ATOM 19 C LIG 1 -7.293 -4.938 -0.381 0.00 0.00 +0.026 C ATOM 20 C LIG 1 -8.731 -4.806 -2.458 0.00 0.00 +0.026 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 2 11 TORSDOF 7 ENDMDL MODEL 1235 REMARK Name = DCSD001392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.665 -5.249 6.460 0.00 0.00 +0.322 C ATOM 2 O LIG 1 1.335 -6.508 6.451 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 2.528 -6.500 7.238 0.00 0.00 +0.181 C ATOM 4 C LIG 1 2.192 -6.225 8.707 0.00 0.00 +0.214 C ATOM 5 C LIG 1 1.410 -4.918 8.848 0.00 0.00 +0.221 C ATOM 6 C LIG 1 0.232 -4.872 7.876 0.00 0.00 +0.254 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 -0.298 -3.547 7.875 0.00 0.00 -0.213 OA ATOM 8 H LIG 1 -1.041 -3.549 7.253 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 5 9 ATOM 9 O LIG 1 0.919 -4.825 10.186 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 0.347 -5.596 10.321 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 4 11 ATOM 11 O LIG 1 3.385 -6.112 9.478 0.00 0.00 -0.218 OA ATOM 12 H LIG 1 3.879 -5.361 9.114 0.00 0.00 +0.000 HD ENDBRANCH 4 11 BRANCH 3 13 ATOM 13 C LIG 1 3.202 -7.855 7.046 0.00 0.00 +0.177 C BRANCH 13 14 ATOM 14 O LIG 1 3.468 -8.035 5.667 0.00 0.00 -0.326 OA BRANCH 14 15 ATOM 15 C LIG 1 4.100 -9.284 5.410 0.00 0.00 +0.270 C ATOM 16 O LIG 1 5.488 -9.195 5.724 0.00 0.00 -0.326 OA ATOM 17 C LIG 1 6.181 -10.424 5.498 0.00 0.00 +0.183 C ATOM 18 C LIG 1 6.120 -10.802 4.014 0.00 0.00 +0.214 C ATOM 19 C LIG 1 4.670 -10.871 3.533 0.00 0.00 +0.220 C ATOM 20 C LIG 1 3.895 -9.616 3.932 0.00 0.00 +0.241 C BRANCH 20 21 ATOM 21 O LIG 1 2.509 -9.846 3.683 0.00 0.00 -0.215 OA ATOM 22 H LIG 1 2.255 -10.607 4.226 0.00 0.00 +0.000 HD ENDBRANCH 20 21 BRANCH 19 23 ATOM 23 O LIG 1 4.670 -10.990 2.109 0.00 0.00 -0.217 OA ATOM 24 H LIG 1 5.151 -11.805 1.903 0.00 0.00 +0.000 HD ENDBRANCH 19 23 BRANCH 18 25 ATOM 25 O LIG 1 6.803 -9.832 3.224 0.00 0.00 -0.218 OA ATOM 26 H LIG 1 7.717 -9.806 3.547 0.00 0.00 +0.000 HD ENDBRANCH 18 25 BRANCH 17 27 ATOM 27 C LIG 1 5.535 -11.479 6.390 0.00 0.00 +0.214 C BRANCH 27 28 ATOM 28 O LIG 1 6.453 -12.543 6.567 0.00 0.00 -0.218 OA ATOM 29 H LIG 1 6.020 -13.201 7.137 0.00 0.00 +0.000 HD ENDBRANCH 27 28 ENDBRANCH 17 27 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 1 30 ATOM 30 O LIG 1 1.546 -4.230 5.987 0.00 0.00 -0.444 OA BRANCH 30 41 ATOM 31 C LIG 1 2.592 -4.175 3.834 0.00 0.00 +0.182 A ATOM 32 O LIG 1 2.602 -3.945 2.467 0.00 0.00 -0.450 OA ATOM 33 C LIG 1 1.436 -3.556 1.861 0.00 0.00 +0.155 A ATOM 34 C LIG 1 0.245 -3.372 2.560 0.00 0.00 +0.116 A ATOM 35 C LIG 1 0.231 -3.601 4.013 0.00 0.00 +0.238 A ATOM 36 O LIG 1 -0.783 -3.450 4.681 0.00 0.00 -0.283 OA ATOM 37 C LIG 1 -0.913 -2.973 1.889 0.00 0.00 +0.205 A ATOM 38 C LIG 1 -0.871 -2.761 0.510 0.00 0.00 +0.084 A ATOM 39 C LIG 1 0.321 -2.944 -0.192 0.00 0.00 +0.202 A ATOM 40 C LIG 1 1.476 -3.342 0.482 0.00 0.00 +0.080 A ATOM 41 C LIG 1 1.514 -4.025 4.625 0.00 0.00 +0.214 A BRANCH 31 43 ATOM 42 C LIG 1 4.507 -5.756 3.894 0.00 0.00 +0.007 A ATOM 43 C LIG 1 3.907 -4.585 4.357 0.00 0.00 +0.041 A ATOM 44 C LIG 1 4.552 -3.802 5.314 0.00 0.00 +0.043 A ATOM 45 C LIG 1 5.798 -4.190 5.808 0.00 0.00 +0.177 A ATOM 46 C LIG 1 6.398 -5.361 5.344 0.00 0.00 +0.229 A ATOM 47 C LIG 1 5.753 -6.144 4.387 0.00 0.00 +0.045 A BRANCH 46 48 ATOM 48 O LIG 1 7.615 -5.750 5.818 0.00 0.00 -0.283 OA ATOM 49 H LIG 1 7.889 -6.580 5.396 0.00 0.00 +0.000 HD ENDBRANCH 46 48 BRANCH 45 50 ATOM 50 O LIG 1 6.419 -3.418 6.743 0.00 0.00 -0.468 OA ATOM 51 C LIG 1 6.143 -3.710 8.111 0.00 0.00 +0.253 C ENDBRANCH 45 50 ENDBRANCH 31 43 BRANCH 39 52 ATOM 52 O LIG 1 0.357 -2.735 -1.536 0.00 0.00 -0.286 OA ATOM 53 H LIG 1 -0.518 -2.465 -1.858 0.00 0.00 +0.000 HD ENDBRANCH 39 52 BRANCH 37 54 ATOM 54 O LIG 1 -2.102 -2.780 2.526 0.00 0.00 -0.286 OA ATOM 55 H LIG 1 -2.006 -2.957 3.475 0.00 0.00 +0.000 HD ENDBRANCH 37 54 ENDBRANCH 30 41 ENDBRANCH 1 30 TORSDOF 18 ENDMDL MODEL 1236 REMARK Name = DCSD001393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.083 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.052 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.234 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.234 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.046 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 O LIG 1 1.770 -1.104 4.037 0.00 0.00 -0.283 OA ATOM 11 H LIG 1 2.560 -1.550 4.382 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 5 12 ATOM 12 O LIG 1 -0.294 0.080 2.602 0.00 0.00 -0.283 OA ATOM 13 H LIG 1 -0.922 0.447 1.960 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 1237 REMARK Name = DCSD001395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.221 -1.500 -2.802 0.00 0.00 -0.020 C ATOM 2 C LIG 1 1.542 -1.741 -1.645 0.00 0.00 +0.040 C ATOM 3 C LIG 1 0.315 -1.113 -1.113 0.00 0.00 +0.099 C ATOM 4 N LIG 1 0.063 0.170 -1.954 0.00 0.00 -0.282 N ATOM 5 C LIG 1 0.742 0.413 -3.175 0.00 0.00 +0.248 C ATOM 6 O LIG 1 0.579 1.352 -3.942 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.753 1.000 -1.268 0.00 0.00 +0.094 C ATOM 8 C LIG 1 -1.332 1.286 0.037 0.00 0.00 +0.074 C ATOM 9 C LIG 1 -1.049 -0.071 0.861 0.00 0.00 +0.077 C ATOM 10 N LIG 1 -1.165 0.093 2.467 0.00 0.00 +0.247 N ATOM 11 O LIG 1 -2.430 0.106 2.923 0.00 0.00 -0.773 OA ATOM 12 C LIG 1 -0.452 -1.041 3.044 0.00 0.00 +0.103 C ATOM 13 C LIG 1 0.365 -2.050 2.628 0.00 0.00 +0.061 C ATOM 14 C LIG 1 0.653 -1.847 1.312 0.00 0.00 +0.008 C ATOM 15 C LIG 1 -0.523 1.368 2.774 0.00 0.00 +0.103 C ATOM 16 C LIG 1 -0.252 2.515 2.087 0.00 0.00 +0.061 C ATOM 17 C LIG 1 -0.679 2.366 0.800 0.00 0.00 +0.009 C ATOM 18 C LIG 1 0.373 -0.736 0.382 0.00 0.00 +0.067 C ATOM 19 C LIG 1 1.782 -0.571 -3.416 0.00 0.00 +0.053 C ENDROOT TORSDOF 0 ENDMDL MODEL 1238 REMARK Name = DCSD001397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.299 2.152 0.579 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.754 0.917 0.325 0.00 0.00 +0.022 A ATOM 3 C LIG 1 0.505 0.429 -0.187 0.00 0.00 +0.019 C ATOM 4 C LIG 1 0.385 -1.029 -0.184 0.00 0.00 +0.084 C ATOM 5 N LIG 1 -0.730 -1.461 0.243 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 1.400 -1.798 -0.608 0.00 0.00 +0.056 C ATOM 7 C LIG 1 2.620 -1.142 -1.068 0.00 0.00 +0.140 C ATOM 8 C LIG 1 2.729 0.204 -1.070 0.00 0.00 +0.037 C ATOM 9 C LIG 1 1.623 1.036 -0.609 0.00 0.00 +0.005 C ATOM 10 C LIG 1 -1.456 -0.276 0.566 0.00 0.00 +0.095 A ATOM 11 C LIG 1 -2.732 -0.184 1.072 0.00 0.00 +0.077 A ATOM 12 N LIG 1 -3.317 1.008 1.341 0.00 0.00 -0.247 NA ATOM 13 C LIG 1 -3.533 -1.409 1.351 0.00 0.00 +0.054 C ATOM 14 C LIG 1 -2.590 2.135 1.088 0.00 0.00 +0.099 A ENDROOT BRANCH 7 15 ATOM 15 O LIG 1 3.648 -1.950 -1.499 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 4.531 -2.307 -0.462 0.00 0.00 +0.253 C ENDBRANCH 7 15 TORSDOF 1 ENDMDL MODEL 1239 REMARK Name = DCSD001398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.610 -0.330 1.987 0.00 0.00 +0.002 C ATOM 2 C LIG 1 2.622 0.571 1.672 0.00 0.00 +0.011 C ATOM 3 C LIG 1 1.756 0.809 0.468 0.00 0.00 +0.071 C ATOM 4 N LIG 1 2.026 -0.331 -0.632 0.00 0.00 -0.279 NA ATOM 5 C LIG 1 0.829 -1.173 -0.624 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -0.529 -1.269 -0.061 0.00 0.00 +0.038 C ATOM 7 C LIG 1 -1.558 -0.618 -1.071 0.00 0.00 +0.071 C ATOM 8 N LIG 1 -1.379 0.956 -1.342 0.00 0.00 -0.279 NA ATOM 9 C LIG 1 -0.544 1.447 -0.244 0.00 0.00 +0.069 C ATOM 10 C LIG 1 -2.714 1.573 -1.162 0.00 0.00 +0.072 C ATOM 11 C LIG 1 -3.975 1.183 -0.782 0.00 0.00 +0.017 C ATOM 12 C LIG 1 -4.102 -0.144 -0.484 0.00 0.00 +0.002 C ATOM 13 C LIG 1 -2.965 -0.901 -0.626 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -0.352 -0.340 1.073 0.00 0.00 -0.003 C ATOM 15 C LIG 1 3.131 -1.171 -0.111 0.00 0.00 +0.072 C ATOM 16 C LIG 1 0.250 0.999 0.913 0.00 0.00 +0.038 C ATOM 17 C LIG 1 3.894 -1.261 1.028 0.00 0.00 +0.017 C ENDROOT TORSDOF 0 ENDMDL MODEL 1240 REMARK Name = DCSD001400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.046 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.049 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.234 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.234 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.045 -2.231 -0.094 0.00 0.00 +0.234 C ATOM 8 O LIG 1 4.139 -2.246 -1.325 0.00 0.00 -0.283 OA ENDBRANCH 2 7 BRANCH 4 9 ATOM 9 O LIG 1 1.768 -1.108 4.037 0.00 0.00 -0.283 OA ATOM 10 H LIG 1 2.557 -1.556 4.381 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 5 11 ATOM 11 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.283 OA ATOM 12 H LIG 1 -0.923 0.446 1.959 0.00 0.00 +0.000 HD ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 1241 REMARK Name = DCSD001401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.003 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.037 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.139 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.037 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.003 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 6 11 ATOM 11 O LIG 1 5.136 -4.614 -1.071 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 5.530 -5.983 -0.993 0.00 0.00 +0.253 C ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 1242 REMARK Name = DCSD001402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 1.744 -1.106 4.495 0.00 0.00 +0.000 P ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 3.022 -1.387 0.615 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.980 -1.408 2.009 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.662 -0.728 1.948 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.705 -0.707 0.554 0.00 0.00 +0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 3.280 -0.276 5.034 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.881 -0.637 6.240 0.00 0.00 +0.000 A ATOM 10 C LIG 1 5.053 -0.003 6.652 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.625 0.991 5.857 0.00 0.00 +0.000 A ATOM 12 C LIG 1 5.024 1.351 4.651 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.851 0.718 4.240 0.00 0.00 +0.000 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 0.512 0.162 4.956 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -0.623 -0.199 5.682 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -1.563 0.769 6.035 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -1.368 2.099 5.661 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -0.233 2.460 4.935 0.00 0.00 +0.000 A ATOM 19 C LIG 1 0.707 1.492 4.582 0.00 0.00 +0.000 A ENDBRANCH 1 14 TORSDOF 3 ENDMDL MODEL 1243 REMARK Name = DCSD001403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.168 1.167 -1.144 0.00 0.00 +0.190 C ATOM 2 S LIG 1 0.110 2.082 -2.550 0.00 0.00 -0.015 S ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 0.839 1.688 -0.027 0.00 0.00 -0.119 N ATOM 4 H LIG 1 1.248 2.608 -0.169 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.037 1.151 1.247 0.00 0.00 +0.427 C ATOM 6 O LIG 1 0.638 0.062 1.645 0.00 0.00 -0.224 OA BRANCH 5 7 ATOM 7 O LIG 1 1.756 2.034 2.003 0.00 0.00 -0.441 OA BRANCH 7 8 ATOM 8 C LIG 1 2.041 1.621 3.344 0.00 0.00 +0.138 C ATOM 9 C LIG 1 0.719 1.408 4.079 0.00 0.00 +0.044 C ATOM 10 C LIG 1 2.851 2.733 4.006 0.00 0.00 +0.044 C ATOM 11 C LIG 1 2.850 0.325 3.292 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 N LIG 1 -0.399 -0.101 -0.956 0.00 0.00 -0.119 N ATOM 13 H LIG 1 -0.258 -0.497 -0.031 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -1.126 -0.909 -1.834 0.00 0.00 +0.427 C ATOM 15 O LIG 1 -1.422 -0.649 -2.995 0.00 0.00 -0.224 OA BRANCH 14 16 ATOM 16 O LIG 1 -1.472 -2.067 -1.194 0.00 0.00 -0.441 OA BRANCH 16 17 ATOM 17 C LIG 1 -2.227 -3.007 -1.966 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -3.538 -2.347 -2.390 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -2.499 -4.219 -1.077 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -1.400 -3.410 -3.186 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1244 REMARK Name = DCSD001404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.138 A ATOM 4 F LIG 1 3.869 -2.221 2.703 0.00 0.00 -0.204 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.036 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 7 BR LIG 1 -0.698 0.292 2.868 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.073 -2.243 -0.114 0.00 0.00 +0.096 C ATOM 10 BR LIG 1 3.936 -4.182 -0.034 0.00 0.00 -0.075 Br ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 1245 REMARK Name = DCSD001405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.988 4.862 -0.641 0.00 0.00 +0.148 A ATOM 2 O LIG 1 1.846 4.086 -0.513 0.00 0.00 -0.453 OA ATOM 3 C LIG 1 1.991 2.730 -0.363 0.00 0.00 +0.151 A ATOM 4 C LIG 1 3.235 2.102 -0.326 0.00 0.00 +0.074 A ATOM 5 C LIG 1 4.448 2.923 -0.451 0.00 0.00 +0.202 A ATOM 6 O LIG 1 5.572 2.439 -0.422 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 3.322 0.717 -0.171 0.00 0.00 +0.009 A ATOM 8 C LIG 1 2.153 -0.037 -0.054 0.00 0.00 +0.042 A ATOM 9 C LIG 1 0.907 0.591 -0.091 0.00 0.00 +0.199 A ATOM 10 C LIG 1 0.824 1.975 -0.246 0.00 0.00 +0.080 A ATOM 11 C LIG 1 4.239 4.376 -0.614 0.00 0.00 +0.080 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 2.208 9.034 -1.078 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.763 8.356 0.057 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.018 6.992 0.200 0.00 0.00 +0.003 A ATOM 15 C LIG 1 2.718 6.306 -0.792 0.00 0.00 +0.035 A ATOM 16 C LIG 1 3.163 6.984 -1.927 0.00 0.00 +0.003 A ATOM 17 C LIG 1 2.908 8.348 -2.070 0.00 0.00 +0.000 A ENDBRANCH 1 15 BRANCH 9 18 ATOM 18 O LIG 1 -0.230 -0.149 0.026 0.00 0.00 -0.286 OA ATOM 19 H LIG 1 -0.010 -1.089 0.128 0.00 0.00 +0.000 HD ENDBRANCH 9 18 TORSDOF 2 ENDMDL MODEL 1246 REMARK Name = DCSD001406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.988 4.862 -0.641 0.00 0.00 +0.148 A ATOM 2 O LIG 1 1.846 4.086 -0.513 0.00 0.00 -0.453 OA ATOM 3 C LIG 1 1.991 2.730 -0.363 0.00 0.00 +0.148 A ATOM 4 C LIG 1 3.235 2.102 -0.326 0.00 0.00 +0.077 A ATOM 5 C LIG 1 4.448 2.923 -0.451 0.00 0.00 +0.202 A ATOM 6 O LIG 1 5.572 2.439 -0.422 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 3.322 0.717 -0.171 0.00 0.00 +0.048 A ATOM 8 C LIG 1 2.153 -0.037 -0.054 0.00 0.00 +0.196 A ATOM 9 C LIG 1 0.907 0.591 -0.091 0.00 0.00 +0.045 A ATOM 10 C LIG 1 0.824 1.975 -0.246 0.00 0.00 +0.041 A ATOM 11 C LIG 1 4.239 4.376 -0.614 0.00 0.00 +0.080 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 2.208 9.034 -1.078 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.763 8.356 0.057 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.018 6.992 0.200 0.00 0.00 +0.003 A ATOM 15 C LIG 1 2.718 6.306 -0.792 0.00 0.00 +0.035 A ATOM 16 C LIG 1 3.163 6.984 -1.927 0.00 0.00 +0.003 A ATOM 17 C LIG 1 2.908 8.348 -2.070 0.00 0.00 +0.000 A ENDBRANCH 1 15 BRANCH 8 18 ATOM 18 O LIG 1 2.228 -1.388 0.097 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 3.155 -1.674 0.104 0.00 0.00 +0.000 HD ENDBRANCH 8 18 TORSDOF 2 ENDMDL MODEL 1247 REMARK Name = DCSD001407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.988 4.862 -0.641 0.00 0.00 +0.148 A ATOM 2 O LIG 1 1.846 4.086 -0.513 0.00 0.00 -0.453 OA ATOM 3 C LIG 1 1.991 2.730 -0.363 0.00 0.00 +0.148 A ATOM 4 C LIG 1 3.235 2.102 -0.326 0.00 0.00 +0.073 A ATOM 5 C LIG 1 4.448 2.923 -0.451 0.00 0.00 +0.202 A ATOM 6 O LIG 1 5.572 2.439 -0.422 0.00 0.00 -0.286 OA ATOM 7 C LIG 1 3.322 0.717 -0.171 0.00 0.00 +0.006 A ATOM 8 C LIG 1 2.153 -0.037 -0.054 0.00 0.00 +0.000 A ATOM 9 C LIG 1 0.907 0.591 -0.091 0.00 0.00 +0.003 A ATOM 10 C LIG 1 0.824 1.975 -0.246 0.00 0.00 +0.038 A ATOM 11 C LIG 1 4.239 4.376 -0.614 0.00 0.00 +0.080 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 2.208 9.034 -1.078 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.763 8.356 0.057 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.018 6.992 0.200 0.00 0.00 +0.003 A ATOM 15 C LIG 1 2.718 6.306 -0.792 0.00 0.00 +0.035 A ATOM 16 C LIG 1 3.163 6.984 -1.927 0.00 0.00 +0.003 A ATOM 17 C LIG 1 2.908 8.348 -2.070 0.00 0.00 +0.000 A ENDBRANCH 1 15 TORSDOF 1 ENDMDL MODEL 1248 REMARK Name = DCSD001408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.504 -1.403 0.145 0.00 0.00 +0.104 C ATOM 2 BR LIG 1 -0.275 -2.446 1.769 0.00 0.00 -0.069 Br ATOM 3 C LIG 1 0.861 -0.910 -0.339 0.00 0.00 -0.005 A ATOM 4 C LIG 1 0.929 0.501 -0.265 0.00 0.00 -0.003 A ATOM 5 C LIG 1 -0.329 1.009 0.238 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -0.740 2.311 0.475 0.00 0.00 -0.000 A ATOM 7 C LIG 1 -2.032 2.523 0.965 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.896 1.443 1.210 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -2.484 0.132 0.971 0.00 0.00 -0.003 A ATOM 10 C LIG 1 2.077 1.176 -0.648 0.00 0.00 -0.000 A ATOM 11 C LIG 1 3.165 0.430 -1.109 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.098 -0.969 -1.184 0.00 0.00 -0.000 A ATOM 13 C LIG 1 1.942 -1.651 -0.798 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -1.198 -0.078 0.486 0.00 0.00 -0.005 A ENDROOT BRANCH 1 18 ATOM 15 C LIG 1 -2.612 -3.755 -2.738 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.875 -3.918 -1.378 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -2.187 -3.151 -0.438 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -1.237 -2.220 -0.858 0.00 0.00 -0.005 A ATOM 19 C LIG 1 -0.974 -2.057 -2.218 0.00 0.00 -0.003 A ATOM 20 C LIG 1 -1.662 -2.824 -3.158 0.00 0.00 -0.000 A ENDBRANCH 1 18 TORSDOF 1 ENDMDL MODEL 1249 REMARK Name = DCSD001409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.791 -1.916 -1.487 0.00 0.00 +0.183 C ATOM 2 C LIG 1 3.420 -1.287 -1.227 0.00 0.00 +0.013 A ATOM 3 C LIG 1 2.955 -1.635 0.062 0.00 0.00 -0.001 A ATOM 4 C LIG 1 3.941 -2.476 0.707 0.00 0.00 -0.001 A ATOM 5 C LIG 1 3.940 -3.063 1.962 0.00 0.00 -0.000 A ATOM 6 C LIG 1 5.041 -3.842 2.332 0.00 0.00 +0.000 A ATOM 7 C LIG 1 6.121 -4.028 1.454 0.00 0.00 -0.000 A ATOM 8 C LIG 1 6.124 -3.438 0.190 0.00 0.00 -0.001 A ATOM 9 C LIG 1 1.728 -1.178 0.514 0.00 0.00 -0.000 A ATOM 10 C LIG 1 0.966 -0.369 -0.335 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.430 -0.029 -1.616 0.00 0.00 -0.000 A ATOM 12 C LIG 1 2.665 -0.489 -2.074 0.00 0.00 -0.001 A ATOM 13 C LIG 1 5.033 -2.661 -0.172 0.00 0.00 +0.013 A ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 7.848 0.993 -2.386 0.00 0.00 +0.000 A ATOM 15 C LIG 1 7.610 -0.064 -3.266 0.00 0.00 -0.000 A ATOM 16 C LIG 1 6.622 -1.004 -2.975 0.00 0.00 -0.001 A ATOM 17 C LIG 1 5.872 -0.888 -1.805 0.00 0.00 +0.013 A ATOM 18 C LIG 1 6.109 0.169 -0.925 0.00 0.00 -0.001 A ATOM 19 C LIG 1 7.098 1.109 -1.216 0.00 0.00 -0.000 A ENDBRANCH 1 17 BRANCH 1 20 ATOM 20 O LIG 1 4.697 -2.920 -2.501 0.00 0.00 -0.212 OA ATOM 21 H LIG 1 3.994 -3.530 -2.227 0.00 0.00 +0.000 HD ENDBRANCH 1 20 TORSDOF 2 ENDMDL MODEL 1250 REMARK Name = DCSD001410 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.329 1.843 -2.075 0.00 0.00 +0.173 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 0.594 3.581 -3.825 0.00 0.00 +0.265 C ATOM 3 O LIG 1 1.112 4.413 -3.086 0.00 0.00 -0.268 OA ATOM 4 N LIG 1 0.181 2.323 -3.450 0.00 0.00 -0.194 N ATOM 5 H LIG 1 -0.296 1.706 -4.086 0.00 0.00 +0.000 HD BRANCH 2 9 ATOM 6 C LIG 1 -0.109 4.579 -7.923 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.058 3.246 -7.549 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.287 2.920 -6.212 0.00 0.00 +0.005 A ATOM 9 C LIG 1 0.349 3.928 -5.249 0.00 0.00 +0.055 A ATOM 10 C LIG 1 0.182 5.261 -5.624 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -0.047 5.587 -6.961 0.00 0.00 +0.000 A ENDBRANCH 2 9 ENDBRANCH 1 4 BRANCH 1 12 ATOM 12 C LIG 1 -0.949 2.267 -1.350 0.00 0.00 +0.265 C ATOM 13 O LIG 1 -2.026 2.339 -1.935 0.00 0.00 -0.271 OA ATOM 14 N LIG 1 -0.697 2.569 -0.014 0.00 0.00 -0.178 N ATOM 15 H LIG 1 0.264 2.486 0.310 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 -1.628 2.995 0.964 0.00 0.00 +0.074 A ATOM 17 C LIG 1 -2.973 3.144 0.628 0.00 0.00 +0.023 A ATOM 18 C LIG 1 -3.890 3.564 1.592 0.00 0.00 +0.077 A ATOM 19 C LIG 1 -3.461 3.835 2.891 0.00 0.00 +0.290 A ATOM 20 C LIG 1 -2.115 3.687 3.227 0.00 0.00 +0.077 A ATOM 21 C LIG 1 -1.199 3.267 2.263 0.00 0.00 +0.023 A BRANCH 19 22 ATOM 22 N LIG 1 -4.394 4.263 3.872 0.00 0.00 +0.081 N ATOM 23 O LIG 1 -5.600 4.391 3.549 0.00 0.00 +0.042 OA ATOM 24 O LIG 1 -3.988 4.502 5.035 0.00 0.00 -0.576 OA ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 1 12 BRANCH 1 25 ATOM 25 C LIG 1 0.520 0.319 -2.084 0.00 0.00 +0.035 C BRANCH 25 26 ATOM 26 C LIG 1 1.807 -0.095 -2.806 0.00 0.00 +0.049 C BRANCH 26 27 ATOM 27 C LIG 1 1.990 -1.609 -2.787 0.00 0.00 +0.221 C BRANCH 27 28 ATOM 28 N LIG 1 3.205 -1.962 -3.482 0.00 0.00 -0.086 N ATOM 29 H LIG 1 3.798 -1.233 -3.897 0.00 0.00 +0.000 HD BRANCH 28 30 ATOM 30 C LIG 1 3.644 -3.289 -3.631 0.00 0.00 +0.535 C ATOM 31 N LIG 1 2.894 -4.331 -3.095 0.00 0.00 +0.135 N ATOM 32 H LIG 1 2.028 -4.152 -2.592 0.00 0.00 +0.000 HD ATOM 33 H LIG 1 3.192 -5.299 -3.192 0.00 0.00 +0.000 HD BRANCH 30 34 ATOM 34 N LIG 1 4.822 -3.582 -4.311 0.00 0.00 +0.135 N ATOM 35 H LIG 1 5.152 -4.536 -4.429 0.00 0.00 +0.000 HD ATOM 36 H LIG 1 5.389 -2.840 -4.715 0.00 0.00 +0.000 HD ENDBRANCH 30 34 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 11 ENDMDL MODEL 1251 REMARK Name = DCSD001411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.300 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.127 A ATOM 5 CL LIG 1 1.701 -1.080 4.402 0.00 0.00 -0.076 Cl ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 3.953 -2.269 2.702 0.00 0.00 +0.082 N ATOM 9 O LIG 1 3.880 -3.491 2.967 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 4.940 -1.571 3.031 0.00 0.00 -0.576 OA ENDBRANCH 3 8 TORSDOF 1 ENDMDL MODEL 1252 REMARK Name = DCSD001412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA CYS A 1 -2.139 0.377 0.024 0.00 0.00 +0.206 C ENDROOT BRANCH 1 2 ATOM 2 C CYS A 1 -2.574 -0.722 -0.967 0.00 0.00 +0.383 C ATOM 3 OXT CYS A 1 -2.925 -1.821 -0.450 0.00 0.00 -0.244 OA ATOM 4 O CYS A 1 -2.560 -0.388 -2.186 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N CYS A 1 -3.052 1.500 0.045 0.00 0.00 -0.120 NA ATOM 6 H1 CYS A 1 -4.021 1.336 -0.157 0.00 0.00 +0.000 HD ATOM 7 H2 CYS A 1 -2.746 2.362 0.454 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB CYS A 1 -0.686 0.848 -0.094 0.00 0.00 +0.099 C BRANCH 8 9 ATOM 9 SG CYS A 1 0.535 -0.476 0.186 0.00 0.00 -0.080 S ATOM 10 HG CYS A 1 1.614 0.297 0.006 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1253 REMARK Name = DCSD001413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.145 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.075 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 4 7 BRANCH 1 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.454 OA BRANCH 10 14 ATOM 11 C LIG 1 0.544 2.497 5.909 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.475 1.546 5.981 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -0.752 0.737 4.879 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -0.011 0.878 3.706 0.00 0.00 +0.145 A ATOM 15 C LIG 1 1.007 1.828 3.634 0.00 0.00 +0.037 A ATOM 16 C LIG 1 1.285 2.637 4.736 0.00 0.00 +0.003 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 1254 REMARK Name = DCSD001414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.044 A ATOM 3 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.213 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.120 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.241 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.099 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.021 A ATOM 8 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ENDROOT BRANCH 3 11 ATOM 11 O LIG 1 -2.562 -0.355 -0.260 0.00 0.00 -0.285 OA ATOM 12 H LIG 1 -1.915 -1.034 -0.021 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 1255 REMARK Name = DCSD001415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.290 -1.687 -0.352 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.518 -2.284 -0.064 0.00 0.00 +0.003 A ATOM 3 C LIG 1 3.416 -1.654 0.806 0.00 0.00 +0.042 A ATOM 4 C LIG 1 4.713 -2.294 1.104 0.00 0.00 +0.196 C ATOM 5 O LIG 1 5.007 -3.369 0.597 0.00 0.00 -0.287 OA ATOM 6 C LIG 1 5.652 -1.618 2.024 0.00 0.00 +0.042 A ATOM 7 C LIG 1 5.317 -0.392 2.602 0.00 0.00 +0.042 A ATOM 8 C LIG 1 4.019 0.248 2.304 0.00 0.00 +0.196 C ATOM 9 O LIG 1 3.726 1.323 2.811 0.00 0.00 -0.287 OA ATOM 10 C LIG 1 6.215 0.238 3.472 0.00 0.00 +0.003 A ATOM 11 C LIG 1 7.442 -0.359 3.759 0.00 0.00 +0.000 A ATOM 12 C LIG 1 7.777 -1.583 3.182 0.00 0.00 +0.000 A ATOM 13 C LIG 1 6.885 -2.214 2.315 0.00 0.00 +0.003 A ATOM 14 C LIG 1 3.081 -0.428 1.384 0.00 0.00 +0.042 A ATOM 15 C LIG 1 1.848 0.168 1.093 0.00 0.00 +0.003 A ATOM 16 C LIG 1 0.956 -0.463 0.226 0.00 0.00 +0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 1256 REMARK Name = DCSD001416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.071 2.459 0.600 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.947 2.228 -0.193 0.00 0.00 +0.003 A ATOM 3 C LIG 1 0.313 0.980 -0.165 0.00 0.00 +0.043 A ATOM 4 C LIG 1 -0.875 0.750 -1.010 0.00 0.00 +0.207 C ATOM 5 O LIG 1 -1.308 1.645 -1.728 0.00 0.00 -0.286 OA ATOM 6 C LIG 1 -1.513 -0.591 -0.953 0.00 0.00 +0.110 C ATOM 7 CL LIG 1 -2.899 -0.797 -1.970 0.00 0.00 -0.078 Cl ATOM 8 C LIG 1 -1.038 -1.563 -0.164 0.00 0.00 +0.110 C ATOM 9 CL LIG 1 -1.756 -3.136 -0.071 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 0.154 -1.355 0.699 0.00 0.00 +0.207 C ATOM 11 O LIG 1 0.591 -2.240 1.426 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 0.808 -0.033 0.657 0.00 0.00 +0.043 A ATOM 13 C LIG 1 1.937 0.203 1.451 0.00 0.00 +0.003 A ATOM 14 C LIG 1 2.566 1.448 1.421 0.00 0.00 +0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 1257 REMARK Name = DCSD001417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.636 3.623 0.083 0.00 0.00 +0.000 C ATOM 2 N LIG 1 -2.518 4.698 -0.915 0.00 0.00 +0.000 NA ATOM 3 C LIG 1 -2.182 3.871 -1.901 0.00 0.00 +0.000 C ATOM 4 O LIG 1 -1.920 4.067 -3.071 0.00 0.00 +0.000 OA ATOM 5 C LIG 1 -2.258 2.634 -1.002 0.00 0.00 +0.000 C ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 -0.540 2.876 1.523 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -1.710 3.845 1.205 0.00 0.00 +0.000 C BRANCH 7 8 ATOM 8 C LIG 1 -1.911 5.083 2.095 0.00 0.00 +0.000 C ATOM 9 O LIG 1 -3.106 5.484 2.205 0.00 0.00 +0.000 OA ATOM 10 O LIG 1 -0.867 5.566 2.620 0.00 0.00 +0.000 OA ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 5 11 ATOM 11 C LIG 1 -3.254 1.657 -1.478 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.189 0.831 -2.769 0.00 0.00 +0.000 C BRANCH 11 13 ATOM 13 O LIG 1 -4.350 1.456 -0.707 0.00 0.00 +0.000 OA BRANCH 13 14 ATOM 14 SI LIG 1 -4.457 0.131 0.314 0.00 0.00 +0.000 Si ATOM 15 C LIG 1 -5.011 -1.421 -0.608 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -2.811 -0.228 1.169 0.00 0.00 +0.000 C BRANCH 14 17 ATOM 17 C LIG 1 -5.738 0.491 1.658 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -5.264 1.725 2.480 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -7.105 0.791 0.975 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -5.858 -0.758 2.579 0.00 0.00 +0.000 C ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 5 11 TORSDOF 6 ENDMDL MODEL 1258 REMARK Name = DCSD001418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.442 -1.357 -2.036 0.00 0.00 +0.200 C ATOM 2 C LIG 1 0.661 -0.878 -1.067 0.00 0.00 +0.157 C ATOM 3 S LIG 1 1.596 0.582 -1.574 0.00 0.00 -0.114 S ATOM 4 C LIG 1 2.078 1.000 0.138 0.00 0.00 +0.087 C ATOM 5 C LIG 1 0.930 0.956 1.144 0.00 0.00 +0.009 C ATOM 6 C LIG 1 -0.232 0.293 0.928 0.00 0.00 +0.128 C ATOM 7 N LIG 1 -0.416 -0.458 -0.190 0.00 0.00 -0.242 N ATOM 8 C LIG 1 -1.424 -1.048 -0.870 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -2.608 -1.187 -0.671 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -1.541 -3.322 -3.083 0.00 0.00 +0.246 C ATOM 11 O LIG 1 -2.592 -2.745 -3.350 0.00 0.00 -0.273 OA ATOM 12 N LIG 1 -0.451 -2.756 -2.458 0.00 0.00 -0.195 N ATOM 13 H LIG 1 0.363 -3.324 -2.287 0.00 0.00 +0.000 HD BRANCH 10 14 ATOM 14 C LIG 1 -1.278 -4.779 -3.414 0.00 0.00 +0.113 C BRANCH 14 18 ATOM 15 C LIG 1 -4.057 -7.475 -1.553 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -4.333 -6.950 -2.815 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -3.431 -6.075 -3.419 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -2.252 -5.724 -2.761 0.00 0.00 -0.013 A ATOM 19 C LIG 1 -1.976 -6.249 -1.498 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -2.878 -7.125 -0.894 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 10 14 ENDBRANCH 1 12 BRANCH 5 21 ATOM 21 C LIG 1 1.228 1.722 2.340 0.00 0.00 -0.006 C ATOM 22 C LIG 1 0.885 1.319 3.561 0.00 0.00 -0.026 C ATOM 23 C LIG 1 1.187 2.106 4.794 0.00 0.00 +0.031 C ENDBRANCH 5 21 BRANCH 6 24 ATOM 24 C LIG 1 -1.374 0.380 1.856 0.00 0.00 +0.355 C ATOM 25 O LIG 1 -1.936 1.424 2.127 0.00 0.00 -0.243 OA BRANCH 24 26 ATOM 26 O LIG 1 -1.648 -0.866 2.312 0.00 0.00 -0.440 OA BRANCH 26 27 ATOM 27 C LIG 1 -2.742 -0.946 3.231 0.00 0.00 +0.235 C BRANCH 27 28 ATOM 28 C LIG 1 -2.927 -2.376 3.648 0.00 0.00 +0.021 A ATOM 29 C LIG 1 -2.515 -2.792 4.914 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -2.688 -4.121 5.302 0.00 0.00 +0.037 A ATOM 31 C LIG 1 -3.272 -5.033 4.424 0.00 0.00 +0.139 A ATOM 32 C LIG 1 -3.684 -4.617 3.158 0.00 0.00 +0.037 A ATOM 33 C LIG 1 -3.511 -3.289 2.770 0.00 0.00 +0.002 A BRANCH 31 34 ATOM 34 O LIG 1 -3.441 -6.330 4.802 0.00 0.00 -0.471 OA ATOM 35 C LIG 1 -4.046 -7.209 3.856 0.00 0.00 +0.253 C ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 9 ENDMDL MODEL 1259 REMARK Name = DCSD001419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.059 2.092 1.735 0.00 0.00 -0.174 N ATOM 2 H LIG 1 -0.774 1.562 1.967 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.832 1.717 0.641 0.00 0.00 +0.330 C ATOM 4 O LIG 1 1.804 2.378 0.265 0.00 0.00 -0.250 OA ATOM 5 N LIG 1 0.417 0.504 0.012 0.00 0.00 -0.204 N ATOM 6 C LIG 1 1.288 -0.007 -1.043 0.00 0.00 +0.124 C ATOM 7 C LIG 1 0.467 -0.646 -2.141 0.00 0.00 +0.116 C ATOM 8 N LIG 1 -0.319 -1.726 -1.579 0.00 0.00 -0.271 N ATOM 9 C LIG 1 -0.884 -1.607 -0.319 0.00 0.00 +0.303 C ATOM 10 O LIG 1 -1.549 -2.455 0.266 0.00 0.00 -0.265 OA ATOM 11 C LIG 1 -0.683 -0.291 0.398 0.00 0.00 +0.310 C ATOM 12 O LIG 1 -1.514 -0.033 1.263 0.00 0.00 -0.265 OA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -0.566 -2.892 -2.410 0.00 0.00 +0.094 C ATOM 14 C LIG 1 -1.765 -2.693 -3.274 0.00 0.00 +0.023 C ENDBRANCH 8 13 BRANCH 1 15 ATOM 15 CA LIG 1 0.333 3.280 2.511 0.00 0.00 +0.222 C BRANCH 15 17 ATOM 16 C LIG 1 2.439 4.489 3.174 0.00 0.00 +0.001 A ATOM 17 C LIG 1 1.745 3.286 3.049 0.00 0.00 +0.009 A ATOM 18 C LIG 1 2.355 2.087 3.420 0.00 0.00 +0.001 A ATOM 19 C LIG 1 3.659 2.092 3.916 0.00 0.00 +0.042 A ATOM 20 C LIG 1 4.353 3.296 4.041 0.00 0.00 +0.196 A ATOM 21 C LIG 1 3.743 4.494 3.670 0.00 0.00 +0.042 A BRANCH 20 22 ATOM 22 O LIG 1 5.625 3.301 4.523 0.00 0.00 -0.287 OA ATOM 23 H LIG 1 5.908 2.397 4.736 0.00 0.00 +0.000 HD ENDBRANCH 20 22 ENDBRANCH 15 17 BRANCH 15 24 ATOM 24 C LIG 1 -0.646 3.499 3.670 0.00 0.00 +0.388 C ATOM 25 OXT LIG 1 -1.372 4.530 3.599 0.00 0.00 -0.243 OA ATOM 26 O LIG 1 -0.604 2.613 4.572 0.00 0.00 -0.243 OA ENDBRANCH 15 24 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 1260 REMARK Name = DCSD001421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.200 -0.098 0.409 0.00 0.00 +0.326 A ATOM 2 N LIG 1 3.337 0.004 1.741 0.00 0.00 -0.164 NA ATOM 3 C LIG 1 2.166 0.104 2.391 0.00 0.00 +0.231 A ATOM 4 CL LIG 1 2.242 0.243 4.092 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 0.942 0.110 1.839 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.960 0.001 0.501 0.00 0.00 +0.326 A ATOM 7 N LIG 1 2.047 -0.106 -0.280 0.00 0.00 -0.141 NA ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 4.359 -0.204 -0.324 0.00 0.00 -0.443 OA ATOM 9 C LIG 1 4.211 -0.312 -1.733 0.00 0.00 +0.256 C ENDBRANCH 1 8 BRANCH 6 10 ATOM 10 O LIG 1 -0.259 0.000 -0.136 0.00 0.00 -0.443 OA ATOM 11 C LIG 1 -0.236 -0.114 -1.551 0.00 0.00 +0.256 C ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 1261 REMARK Name = DCSD001422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.053 A ATOM 2 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 -0.048 S ATOM 3 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.200 A ATOM 4 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 -0.225 NA ATOM 5 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.079 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 0.037 -4.597 1.292 0.00 0.00 -0.100 N ATOM 7 H LIG 1 0.448 -5.136 0.522 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -0.181 -5.119 2.148 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 -1.033 -0.152 2.746 0.00 0.00 +0.160 C BRANCH 9 10 ATOM 10 C LIG 1 -2.541 0.064 2.572 0.00 0.00 +0.371 C ATOM 11 O LIG 1 -2.879 1.222 2.196 0.00 0.00 -0.245 OA ATOM 12 O LIG 1 -3.262 -0.942 2.828 0.00 0.00 -0.245 OA ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 3 ENDMDL MODEL 1262 REMARK Name = DCSD001424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.916 1.403 0.482 0.00 0.00 +0.059 C ATOM 2 C LIG 1 0.058 2.285 -0.295 0.00 0.00 +0.089 C ATOM 3 S LIG 1 1.074 1.391 -1.520 0.00 0.00 -0.114 S ATOM 4 C LIG 1 1.507 0.073 -0.361 0.00 0.00 +0.154 C ATOM 5 N LIG 1 0.287 -0.584 0.066 0.00 0.00 -0.247 N ATOM 6 C LIG 1 0.653 -1.846 -0.242 0.00 0.00 +0.250 C ATOM 7 O LIG 1 0.147 -2.930 -0.074 0.00 0.00 -0.273 OA ATOM 8 CA LIG 1 1.906 -1.286 -0.980 0.00 0.00 +0.197 C ATOM 9 CA LIG 1 -0.788 0.060 0.587 0.00 0.00 +0.068 C ENDROOT BRANCH 8 10 ATOM 10 N LIG 1 3.137 -1.862 -0.447 0.00 0.00 -0.120 NA ATOM 11 H1 LIG 1 3.174 -2.849 -0.313 0.00 0.00 +0.000 HD ATOM 12 H2 LIG 1 3.954 -1.290 -0.429 0.00 0.00 +0.000 HD ENDBRANCH 8 10 BRANCH 9 13 ATOM 13 C LIG 1 -1.894 -0.766 1.233 0.00 0.00 +0.086 C ATOM 14 OXT LIG 1 -1.775 -0.924 2.476 0.00 0.00 -0.543 OA ATOM 15 O LIG 1 -2.777 -1.177 0.435 0.00 0.00 -0.543 OA ENDBRANCH 9 13 BRANCH 1 16 ATOM 16 C LIG 1 -2.038 2.200 1.102 0.00 0.00 +0.348 C BRANCH 16 21 ATOM 17 C LIG 1 -0.910 5.406 2.526 0.00 0.00 +0.081 C ATOM 18 C LIG 1 -0.428 4.991 3.764 0.00 0.00 +0.069 C ATOM 19 C LIG 1 -0.483 3.646 4.114 0.00 0.00 +0.081 C ATOM 20 C LIG 1 -1.023 2.741 3.210 0.00 0.00 +0.290 C ATOM 21 N LIG 1 -1.480 3.168 2.025 0.00 0.00 -0.156 NA ATOM 22 C LIG 1 -1.439 4.457 1.663 0.00 0.00 +0.290 C BRANCH 18 23 ATOM 23 C LIG 1 0.133 5.962 4.690 0.00 0.00 +0.285 C ATOM 24 O LIG 1 0.586 5.617 5.796 0.00 0.00 -0.267 OA ATOM 25 N LIG 1 0.165 7.295 4.291 0.00 0.00 -0.084 N ATOM 26 H LIG 1 0.543 8.019 4.893 0.00 0.00 +0.000 HD ATOM 27 H LIG 1 -0.199 7.548 3.379 0.00 0.00 +0.000 HD ENDBRANCH 18 23 ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 5 ENDMDL MODEL 1263 REMARK Name = DCSD001425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.982 0.980 -1.629 0.00 0.00 +0.257 C ATOM 2 O LIG 1 -0.183 1.727 -2.171 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 -2.066 0.362 -2.167 0.00 0.00 -0.079 N ATOM 4 C LIG 1 -2.847 -0.352 -1.315 0.00 0.00 +0.257 C ATOM 5 O LIG 1 -3.899 -0.927 -1.547 0.00 0.00 -0.272 OA ATOM 6 C LIG 1 -2.157 -0.324 0.022 0.00 0.00 +0.098 C ATOM 7 C LIG 1 -0.923 0.557 -0.186 0.00 0.00 +0.098 C ENDROOT BRANCH 3 8 ATOM 8 O LIG 1 -2.397 0.513 -3.500 0.00 0.00 -0.085 OA ATOM 9 H LIG 1 -1.696 1.114 -3.843 0.00 0.00 +0.000 HD ENDBRANCH 3 8 TORSDOF 1 ENDMDL MODEL 1264 REMARK Name = DCSD001428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.264 -0.801 1.544 0.00 0.00 +0.000 OA ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -1.159 1.010 4.406 0.00 0.00 +0.000 C ATOM 3 C LIG 1 -0.844 0.014 3.371 0.00 0.00 +0.000 C ATOM 4 N LIG 1 0.046 0.192 2.466 0.00 0.00 +0.000 N ATOM 5 C LIG 1 0.859 1.528 2.430 0.00 0.00 +0.000 C ATOM 6 O LIG 1 1.687 1.621 1.537 0.00 0.00 +0.000 OA ATOM 7 C LIG 1 0.574 2.581 3.468 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -0.498 2.174 4.429 0.00 0.00 +0.000 C ENDBRANCH 1 4 BRANCH 1 9 ATOM 9 C LIG 1 0.018 -0.312 0.305 0.00 0.00 +0.000 C ATOM 10 N LIG 1 1.072 -0.374 -0.559 0.00 0.00 +1.000 N ATOM 11 C LIG 1 1.027 0.059 -1.968 0.00 0.00 +0.000 C ATOM 12 C LIG 1 2.378 -0.920 -0.103 0.00 0.00 +0.000 C BRANCH 9 13 ATOM 13 N LIG 1 -1.252 0.144 0.105 0.00 0.00 +0.000 N ATOM 14 C LIG 1 -1.507 1.238 -0.869 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -2.445 -0.363 0.808 0.00 0.00 +0.000 C ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 1265 REMARK Name = DCSD001430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.057 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.063 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.248 NA ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.108 A ATOM 5 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.138 A ATOM 6 C LIG 1 0.981 -2.130 4.757 0.00 0.00 +0.052 C ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.205 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -0.096 0.140 -0.348 0.00 0.00 +0.392 C ATOM 9 O LIG 1 0.723 0.977 -0.884 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 -1.188 -0.225 -0.927 0.00 0.00 -0.240 OA ENDBRANCH 5 8 BRANCH 7 11 ATOM 11 O LIG 1 2.275 0.814 1.113 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 1.962 1.116 0.246 0.00 0.00 +0.000 HD ENDBRANCH 7 11 TORSDOF 2 ENDMDL MODEL 1266 REMARK Name = DCSD001431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.019 0.795 5.658 0.00 0.00 -0.242 C ATOM 2 C LIG 1 3.099 -0.498 4.995 0.00 0.00 +0.059 C ATOM 3 CL LIG 1 4.378 -1.564 5.449 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 2.197 -0.863 4.065 0.00 0.00 -0.219 C ATOM 5 C LIG 1 1.064 0.048 3.742 0.00 0.00 -0.114 C ATOM 6 N LIG 1 0.707 0.221 2.346 0.00 0.00 -0.063 N ATOM 7 N LIG 1 0.691 1.495 1.943 0.00 0.00 -0.028 NA ATOM 8 N LIG 1 1.202 2.284 3.010 0.00 0.00 -0.126 NA ATOM 9 C LIG 1 1.498 1.470 3.971 0.00 0.00 +0.125 C ATOM 10 C LIG 1 2.252 1.795 5.194 0.00 0.00 -0.231 C ENDROOT BRANCH 6 11 ATOM 11 O LIG 1 0.264 -0.801 1.544 0.00 0.00 -0.279 OA BRANCH 11 12 ATOM 12 C LIG 1 0.018 -0.312 0.305 0.00 0.00 +0.473 C ATOM 13 N LIG 1 1.072 -0.374 -0.559 0.00 0.00 -0.129 N ATOM 14 C LIG 1 1.027 0.059 -1.968 0.00 0.00 +0.406 C ATOM 15 C LIG 1 2.378 -0.920 -0.103 0.00 0.00 +0.426 C BRANCH 12 16 ATOM 16 N LIG 1 -1.252 0.144 0.105 0.00 0.00 -0.219 N ATOM 17 C LIG 1 -2.386 -0.451 0.862 0.00 0.00 +0.121 C ATOM 18 C LIG 1 -1.620 1.211 -0.843 0.00 0.00 +0.121 C ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 6 11 TORSDOF 3 ENDMDL MODEL 1267 REMARK Name = DCSD001432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.131 0.238 6.193 0.00 0.00 -0.232 C ATOM 2 C LIG 1 -1.018 -0.948 5.560 0.00 0.00 -0.154 C ATOM 3 N LIG 1 -0.613 -1.103 4.242 0.00 0.00 -0.221 NA ATOM 4 C LIG 1 -0.347 0.020 3.666 0.00 0.00 +0.221 C ATOM 5 N LIG 1 0.046 0.192 2.466 0.00 0.00 -0.045 N ATOM 6 N LIG 1 0.236 1.578 2.190 0.00 0.00 -0.027 NA ATOM 7 N LIG 1 -0.048 2.240 3.245 0.00 0.00 -0.124 NA ATOM 8 C LIG 1 -0.422 1.365 4.221 0.00 0.00 +0.143 C ATOM 9 C LIG 1 -0.816 1.469 5.489 0.00 0.00 -0.229 C ENDROOT BRANCH 5 10 ATOM 10 O LIG 1 0.264 -0.801 1.544 0.00 0.00 -0.277 OA BRANCH 10 11 ATOM 11 C LIG 1 0.018 -0.312 0.305 0.00 0.00 +0.473 C ATOM 12 N LIG 1 1.072 -0.374 -0.559 0.00 0.00 -0.129 N ATOM 13 C LIG 1 1.027 0.059 -1.968 0.00 0.00 +0.406 C ATOM 14 C LIG 1 2.378 -0.920 -0.103 0.00 0.00 +0.406 C BRANCH 11 15 ATOM 15 N LIG 1 -1.252 0.144 0.105 0.00 0.00 -0.219 N ATOM 16 C LIG 1 -2.386 -0.451 0.862 0.00 0.00 +0.650 C ATOM 17 C LIG 1 -1.620 1.211 -0.843 0.00 0.00 -0.643 C ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 1268 REMARK Name = DCSD001433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.397 3.696 -4.689 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -3.748 2.389 -4.288 0.00 0.00 +0.000 A ATOM 3 N LIG 1 -3.227 1.655 -3.260 0.00 0.00 +0.000 NA ATOM 4 C LIG 1 -2.268 2.346 -2.605 0.00 0.00 +0.000 A ATOM 5 N LIG 1 -1.546 1.909 -1.532 0.00 0.00 +0.000 N ATOM 6 N LIG 1 -0.688 3.031 -1.253 0.00 0.00 +0.000 N ATOM 7 H LIG 1 -0.007 3.054 -0.504 0.00 0.00 +0.000 HD ATOM 8 N LIG 1 -0.844 4.103 -2.078 0.00 0.00 +0.000 NA ATOM 9 C LIG 1 -1.829 3.716 -2.946 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -2.404 4.420 -4.018 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 O LIG 1 -1.608 0.700 -0.870 0.00 0.00 +0.000 OA BRANCH 11 12 ATOM 12 C LIG 1 -0.505 0.192 -0.273 0.00 0.00 +0.000 C ATOM 13 N LIG 1 -0.624 -0.023 1.068 0.00 0.00 +1.000 N ATOM 14 C LIG 1 0.432 -0.596 1.921 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -1.891 0.319 1.767 0.00 0.00 +0.000 C BRANCH 12 16 ATOM 16 N LIG 1 0.545 -0.041 -1.110 0.00 0.00 +0.000 N ATOM 17 C LIG 1 0.299 -0.382 -2.537 0.00 0.00 +0.000 C ATOM 18 C LIG 1 1.962 0.006 -0.707 0.00 0.00 +0.000 C ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 1269 REMARK Name = DCSD001434 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.788 0.060 0.587 0.00 0.00 +0.128 C ATOM 2 N LIG 1 0.287 -0.584 0.066 0.00 0.00 -0.243 N ATOM 3 C LIG 1 1.507 0.073 -0.361 0.00 0.00 +0.155 C ATOM 4 S LIG 1 1.074 1.391 -1.520 0.00 0.00 -0.114 S ATOM 5 C LIG 1 0.058 2.285 -0.295 0.00 0.00 +0.083 C ATOM 6 CA LIG 1 1.906 -1.286 -0.980 0.00 0.00 +0.197 C ATOM 7 C LIG 1 0.653 -1.846 -0.242 0.00 0.00 +0.250 C ATOM 8 O LIG 1 0.147 -2.930 -0.074 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 -0.916 1.403 0.482 0.00 0.00 -0.013 C ATOM 10 C LIG 1 -2.038 2.200 1.102 0.00 0.00 +0.029 C ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 3.137 -1.862 -0.447 0.00 0.00 -0.120 NA ATOM 12 H1 LIG 1 3.174 -2.849 -0.313 0.00 0.00 +0.000 HD ATOM 13 H2 LIG 1 3.954 -1.290 -0.429 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 14 ATOM 14 C LIG 1 -1.894 -0.766 1.233 0.00 0.00 +0.401 C ATOM 15 OXT LIG 1 -1.775 -0.924 2.476 0.00 0.00 -0.239 OA ATOM 16 O LIG 1 -2.777 -1.177 0.435 0.00 0.00 -0.239 OA ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 1270 REMARK Name = DCSD001435 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.382 3.735 -4.692 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.377 4.442 -3.999 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -1.808 3.728 -2.929 0.00 0.00 +0.000 A ATOM 4 N LIG 1 -0.825 4.101 -2.056 0.00 0.00 +0.000 NA ATOM 5 N LIG 1 -0.681 3.024 -1.241 0.00 0.00 +0.000 N ATOM 6 H LIG 1 -0.005 3.035 -0.487 0.00 0.00 +0.000 HD ATOM 7 N LIG 1 -1.546 1.909 -1.532 0.00 0.00 +0.000 N ATOM 8 C LIG 1 -2.273 2.344 -2.610 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -3.263 1.655 -3.300 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -3.801 2.410 -4.359 0.00 0.00 +0.000 A ENDROOT BRANCH 7 11 ATOM 11 O LIG 1 -1.608 0.700 -0.870 0.00 0.00 +0.000 OA BRANCH 11 12 ATOM 12 C LIG 1 -0.505 0.192 -0.273 0.00 0.00 +0.000 C ATOM 13 N LIG 1 -0.624 -0.023 1.068 0.00 0.00 +1.000 N ATOM 14 C LIG 1 0.432 -0.596 1.921 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -1.891 0.319 1.767 0.00 0.00 +0.000 C BRANCH 12 16 ATOM 16 N LIG 1 0.545 -0.041 -1.110 0.00 0.00 +0.000 N ATOM 17 C LIG 1 0.299 -0.382 -2.537 0.00 0.00 +0.000 C ATOM 18 C LIG 1 1.962 0.006 -0.707 0.00 0.00 +0.000 C ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 7 11 TORSDOF 3 ENDMDL MODEL 1271 REMARK Name = DCSD001437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.465 0.464 0.031 0.00 0.00 +0.000 C ATOM 2 N LIG 1 1.361 0.327 0.688 0.00 0.00 +0.000 NA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 3.609 0.482 0.898 0.00 0.00 +0.000 C ATOM 4 N LIG 1 4.537 0.497 1.594 0.00 0.00 +0.000 NA ENDBRANCH 1 3 BRANCH 1 5 ATOM 5 C LIG 1 2.550 0.586 -1.451 0.00 0.00 +0.000 C ATOM 6 O LIG 1 2.663 -0.392 -2.163 0.00 0.00 +0.000 OA BRANCH 5 7 ATOM 7 O LIG 1 2.478 1.892 -1.766 0.00 0.00 +0.000 OA BRANCH 7 8 ATOM 8 C LIG 1 2.545 2.182 -3.164 0.00 0.00 +0.000 C ATOM 9 C LIG 1 2.452 3.680 -3.362 0.00 0.00 +0.000 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 2 10 ATOM 10 O LIG 1 0.263 0.306 -0.191 0.00 0.00 +0.000 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.843 0.160 0.569 0.00 0.00 +0.000 C ATOM 12 N LIG 1 -1.742 1.179 0.475 0.00 0.00 +1.000 N ATOM 13 C LIG 1 -2.991 1.138 1.280 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -1.579 2.362 -0.388 0.00 0.00 +0.000 C BRANCH 11 15 ATOM 15 N LIG 1 -0.873 -0.976 1.319 0.00 0.00 +0.000 N ATOM 16 C LIG 1 -0.189 -2.199 0.822 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -1.540 -1.099 2.627 0.00 0.00 +0.000 C ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 7 ENDMDL MODEL 1272 REMARK Name = DCSD001438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 1.421 0.226 0.00 0.00 +0.029 C ATOM 2 C LIG 1 1.073 0.438 -0.517 0.00 0.00 +0.064 C ATOM 3 C LIG 1 1.026 -0.940 0.178 0.00 0.00 +0.076 C ATOM 4 N LIG 1 -0.341 -1.477 0.248 0.00 0.00 -0.271 NA ATOM 5 C LIG 1 -0.337 -2.811 0.850 0.00 0.00 +0.090 C ATOM 6 C LIG 1 -1.222 -0.577 1.003 0.00 0.00 +0.072 C ATOM 7 C LIG 1 -1.279 0.814 0.363 0.00 0.00 +0.022 C ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 1.210 3.698 0.048 0.00 0.00 -0.002 A ATOM 9 C LIG 1 0.185 2.833 -0.336 0.00 0.00 -0.022 A ATOM 10 C LIG 1 -0.792 3.264 -1.234 0.00 0.00 -0.002 A ATOM 11 C LIG 1 -0.743 4.560 -1.748 0.00 0.00 +0.029 A ATOM 12 C LIG 1 0.282 5.424 -1.365 0.00 0.00 +0.140 A ATOM 13 F LIG 1 0.328 6.669 -1.857 0.00 0.00 -0.204 F ATOM 14 C LIG 1 1.259 4.993 -0.467 0.00 0.00 +0.029 A ENDBRANCH 1 9 BRANCH 2 15 ATOM 15 C LIG 1 0.764 0.299 -2.015 0.00 0.00 +0.207 C BRANCH 15 16 ATOM 16 O LIG 1 1.740 -0.544 -2.589 0.00 0.00 -0.475 OA BRANCH 16 17 ATOM 17 C LIG 1 1.363 -1.287 -3.683 0.00 0.00 +0.142 A ATOM 18 C LIG 1 0.383 -0.797 -4.549 0.00 0.00 +0.077 A ATOM 19 C LIG 1 0.038 -1.579 -5.633 0.00 0.00 +0.179 A ATOM 20 O LIG 1 -0.891 -1.268 -6.578 0.00 0.00 -0.434 OA ATOM 21 C LIG 1 -0.816 -2.430 -7.429 0.00 0.00 +0.429 C ATOM 22 O LIG 1 0.147 -3.406 -6.981 0.00 0.00 -0.435 OA ATOM 23 C LIG 1 0.631 -2.799 -5.863 0.00 0.00 +0.177 A ATOM 24 C LIG 1 1.601 -3.305 -5.023 0.00 0.00 +0.043 A ATOM 25 C LIG 1 1.969 -2.534 -3.918 0.00 0.00 +0.040 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 2 15 TORSDOF 4 ENDMDL MODEL 1273 REMARK Name = DCSD001439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.881 0.705 6.146 0.00 0.00 -0.253 C ATOM 2 C LIG 1 1.837 1.795 5.176 0.00 0.00 -0.232 C ATOM 3 C LIG 1 1.426 1.507 3.934 0.00 0.00 +0.125 C ATOM 4 N LIG 1 1.274 2.282 2.816 0.00 0.00 -0.126 NA ATOM 5 N LIG 1 0.851 1.556 1.857 0.00 0.00 -0.028 NA ATOM 6 N LIG 1 0.707 0.221 2.346 0.00 0.00 -0.063 N ATOM 7 C LIG 1 1.038 0.182 3.552 0.00 0.00 +0.140 C ATOM 8 C LIG 1 1.071 -0.833 4.428 0.00 0.00 -0.231 C ATOM 9 C LIG 1 1.517 -0.545 5.791 0.00 0.00 -0.253 C ENDROOT BRANCH 6 10 ATOM 10 O LIG 1 0.264 -0.801 1.544 0.00 0.00 -0.279 OA BRANCH 10 11 ATOM 11 C LIG 1 0.018 -0.312 0.305 0.00 0.00 +0.473 C ATOM 12 N LIG 1 1.072 -0.374 -0.559 0.00 0.00 -0.129 N ATOM 13 C LIG 1 1.027 0.059 -1.968 0.00 0.00 +0.406 C ATOM 14 C LIG 1 2.378 -0.920 -0.103 0.00 0.00 +0.406 C BRANCH 11 15 ATOM 15 N LIG 1 -1.252 0.144 0.105 0.00 0.00 -0.219 N ATOM 16 C LIG 1 -2.386 -0.451 0.862 0.00 0.00 +0.121 C ATOM 17 C LIG 1 -1.620 1.211 -0.843 0.00 0.00 +0.140 C ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 6 10 TORSDOF 3 ENDMDL MODEL 1274 REMARK Name = DCSD001440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.389 -1.755 1.607 0.00 0.00 +0.016 A ATOM 2 C LIG 1 3.313 -2.007 2.977 0.00 0.00 +0.059 A ATOM 3 C LIG 1 2.079 -2.272 3.570 0.00 0.00 +0.046 A ATOM 4 C LIG 1 0.921 -2.286 2.794 0.00 0.00 +0.155 A ATOM 5 F LIG 1 -0.261 -2.540 3.374 0.00 0.00 -0.203 F ATOM 6 C LIG 1 0.996 -2.034 1.424 0.00 0.00 +0.076 A ATOM 7 C LIG 1 2.230 -1.769 0.830 0.00 0.00 +0.018 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.497 -1.992 3.769 0.00 0.00 -0.221 N ATOM 9 C LIG 1 5.782 -1.617 3.244 0.00 0.00 +0.147 C ATOM 10 C LIG 1 6.739 -2.033 4.340 0.00 0.00 +0.212 C ATOM 11 O LIG 1 5.921 -2.110 5.516 0.00 0.00 -0.434 OA ATOM 12 C LIG 1 4.601 -2.220 5.139 0.00 0.00 +0.409 C ATOM 13 O LIG 1 3.724 -2.458 5.956 0.00 0.00 -0.226 OA BRANCH 10 14 ATOM 14 C LIG 1 7.376 -3.394 4.095 0.00 0.00 +0.160 C BRANCH 14 15 ATOM 15 N LIG 1 8.268 -3.713 5.160 0.00 0.00 -0.202 N ATOM 16 H LIG 1 7.893 -4.219 5.968 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 9.620 -3.378 5.166 0.00 0.00 +0.242 C ATOM 18 O LIG 1 10.212 -2.777 4.278 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 10.364 -3.810 6.386 0.00 0.00 +0.096 C ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 2 8 BRANCH 6 20 ATOM 20 N LIG 1 -0.164 -2.047 0.643 0.00 0.00 -0.301 N ATOM 21 C LIG 1 -0.252 -1.198 -0.550 0.00 0.00 +0.123 C ATOM 22 C LIG 1 -1.714 -0.997 -0.934 0.00 0.00 +0.164 C ATOM 23 O LIG 1 -2.367 -2.257 -1.090 0.00 0.00 -0.350 OA ATOM 24 C LIG 1 -2.374 -2.975 0.144 0.00 0.00 +0.164 C ATOM 25 C LIG 1 -0.950 -3.287 0.587 0.00 0.00 +0.123 C ENDBRANCH 6 20 TORSDOF 4 ENDMDL MODEL 1275 REMARK Name = DCSD001441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.927 3.690 -1.114 0.00 0.00 -0.202 NA ATOM 2 C LIG 1 0.693 2.928 -0.041 0.00 0.00 +0.284 C ATOM 3 O LIG 1 0.166 3.178 1.036 0.00 0.00 -0.267 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 0.488 8.263 -0.069 0.00 0.00 +0.089 C ATOM 5 N LIG 1 1.852 7.826 -0.388 0.00 0.00 -0.283 NA ATOM 6 C LIG 1 1.996 7.291 -1.838 0.00 0.00 +0.075 C ATOM 7 C LIG 1 1.321 5.959 -1.874 0.00 0.00 +0.032 C ATOM 8 C LIG 1 1.123 4.980 -0.859 0.00 0.00 +0.098 C ATOM 9 C LIG 1 1.691 5.499 0.341 0.00 0.00 +0.032 C ATOM 10 C LIG 1 3.476 7.120 -1.976 0.00 0.00 +0.011 C ATOM 11 C LIG 1 4.419 6.811 -1.029 0.00 0.00 +0.002 C ATOM 12 C LIG 1 3.841 6.666 0.207 0.00 0.00 +0.011 C ATOM 13 C LIG 1 2.406 6.781 0.616 0.00 0.00 +0.075 C ENDBRANCH 1 8 BRANCH 2 14 ATOM 14 C LIG 1 1.170 1.550 -0.231 0.00 0.00 +0.157 C ATOM 15 N LIG 1 0.397 0.610 -0.729 0.00 0.00 -0.165 NA ATOM 16 N LIG 1 1.332 -0.539 -0.780 0.00 0.00 -0.249 N ATOM 17 C LIG 1 2.471 -0.259 -0.334 0.00 0.00 +0.080 C ATOM 18 C LIG 1 3.634 -0.865 -0.363 0.00 0.00 +0.019 C ATOM 19 C LIG 1 4.844 -0.232 -0.104 0.00 0.00 +0.002 C ATOM 20 C LIG 1 4.864 0.937 0.197 0.00 0.00 +0.000 C ATOM 21 C LIG 1 3.680 1.656 0.304 0.00 0.00 +0.003 C ATOM 22 C LIG 1 0.865 -1.762 -1.411 0.00 0.00 +0.154 C ATOM 23 C LIG 1 2.502 1.123 0.123 0.00 0.00 +0.041 C ENDBRANCH 2 14 TORSDOF 2 ENDMDL MODEL 1276 REMARK Name = DCSD001442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.302 -0.198 -0.637 0.00 0.00 -0.199 N ATOM 2 N LIG 1 -0.415 -1.001 0.132 0.00 0.00 -0.042 NA ATOM 3 N LIG 1 -0.806 -0.234 1.257 0.00 0.00 -0.022 NA ATOM 4 N LIG 1 -0.367 0.947 1.189 0.00 0.00 -0.105 NA ATOM 5 C LIG 1 0.401 1.111 -0.041 0.00 0.00 +0.222 C ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 0.892 -0.616 -1.899 0.00 0.00 +0.244 C BRANCH 6 7 ATOM 7 C LIG 1 2.292 -1.135 -1.608 0.00 0.00 +0.389 C ATOM 8 O LIG 1 3.223 -0.551 -2.231 0.00 0.00 -0.243 OA ATOM 9 O LIG 1 2.349 -2.098 -0.791 0.00 0.00 -0.243 OA ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 1277 REMARK Name = DCSD001443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.092 3.250 -3.042 0.00 0.00 +0.247 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 0 0.047 2.921 -1.558 0.00 0.00 +0.274 C ATOM 3 O UNK A 0 0.139 3.792 -0.695 0.00 0.00 -0.271 OA ATOM 4 N LEU A 1 0.080 1.556 -1.316 0.00 0.00 -0.193 N ATOM 5 H LEU A 1 -0.005 0.920 -2.103 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA LEU A 1 0.230 1.001 0.009 0.00 0.00 +0.198 C BRANCH 6 7 ATOM 7 C LEU A 1 1.722 0.864 0.354 0.00 0.00 +0.384 C ATOM 8 OXT LEU A 1 2.138 1.585 1.304 0.00 0.00 -0.244 OA ATOM 9 O LEU A 1 2.350 0.027 -0.354 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 CB LEU A 1 -0.525 -0.332 0.109 0.00 0.00 +0.033 C BRANCH 10 11 ATOM 11 CG LEU A 1 -2.013 -0.271 -0.294 0.00 0.00 +0.002 C ATOM 12 CD2 LEU A 1 -2.692 -1.639 -0.229 0.00 0.00 +0.000 C ATOM 13 CD1 LEU A 1 -2.753 0.717 0.613 0.00 0.00 +0.000 C ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 O UNK A 0 -0.015 4.659 -3.202 0.00 0.00 -0.212 OA ATOM 15 H UNK A 0 -0.745 5.041 -2.687 0.00 0.00 +0.000 HD ENDBRANCH 1 14 BRANCH 1 16 ATOM 16 C UNK A 0 -1.419 2.719 -3.625 0.00 0.00 +0.136 C BRANCH 16 17 ATOM 17 N UNK A 0 -1.244 2.546 -5.074 0.00 0.00 -0.129 NA ATOM 18 H UNK A 0 -0.349 2.264 -5.398 0.00 0.00 +0.000 HD ATOM 19 H UNK A 0 -2.062 2.517 -5.636 0.00 0.00 +0.000 HD ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C UNK A 0 -2.610 3.661 -3.336 0.00 0.00 +0.049 C BRANCH 20 24 ATOM 21 C UNK A 0 -6.442 1.756 -3.763 0.00 0.00 +0.000 A ATOM 22 C UNK A 0 -5.791 1.744 -2.529 0.00 0.00 -0.000 A ATOM 23 C UNK A 0 -4.548 2.362 -2.391 0.00 0.00 -0.004 A ATOM 24 C UNK A 0 -3.957 2.992 -3.486 0.00 0.00 -0.021 A ATOM 25 C UNK A 0 -4.608 3.004 -4.720 0.00 0.00 -0.004 A ATOM 26 C UNK A 0 -5.851 2.386 -4.858 0.00 0.00 -0.000 A ENDBRANCH 20 24 ENDBRANCH 16 20 ENDBRANCH 1 16 TORSDOF 10 ENDMDL MODEL 1278 REMARK Name = DCSD001444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.557 -1.307 0.717 0.00 0.00 +0.119 A ATOM 2 N LIG 1 -1.957 -2.574 0.945 0.00 0.00 -0.239 NA ATOM 3 C LIG 1 -1.077 -3.541 0.619 0.00 0.00 +0.125 A ATOM 4 CA LIG 1 0.159 -3.252 0.083 0.00 0.00 +0.180 A ATOM 5 N LIG 1 0.559 -1.985 -0.144 0.00 0.00 -0.234 NA ATOM 6 C LIG 1 -0.321 -1.018 0.182 0.00 0.00 +0.120 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.087 -4.343 -0.252 0.00 0.00 +0.407 C ATOM 8 OXT LIG 1 0.720 -5.559 -0.035 0.00 0.00 -0.239 OA ATOM 9 O LIG 1 2.236 -4.047 -0.752 0.00 0.00 -0.239 OA ENDBRANCH 4 7 TORSDOF 1 ENDMDL MODEL 1279 REMARK Name = DCSD001445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.640 -0.746 -0.344 0.00 0.00 +0.193 C ATOM 2 N LIG 1 -0.182 0.326 -1.230 0.00 0.00 -0.206 NA ATOM 3 H LIG 1 -0.842 0.448 -1.997 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.083 1.579 -0.473 0.00 0.00 +0.108 C ATOM 5 C LIG 1 0.826 1.425 0.748 0.00 0.00 +0.107 C ATOM 6 N LIG 1 0.382 0.335 1.622 0.00 0.00 -0.214 NA ATOM 7 H LIG 1 1.048 0.217 2.385 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.279 -0.915 0.862 0.00 0.00 +0.118 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -0.582 -2.004 -1.185 0.00 0.00 +0.382 C ATOM 10 OXT LIG 1 -1.693 -2.579 -1.355 0.00 0.00 -0.244 OA ATOM 11 O LIG 1 0.566 -2.318 -1.608 0.00 0.00 -0.244 OA ENDBRANCH 1 9 TORSDOF 1 ENDMDL MODEL 1280 REMARK Name = DCSD001446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.025 -1.015 -0.401 0.00 0.00 +0.198 C ATOM 2 N LIG 1 0.019 0.192 0.436 0.00 0.00 -0.235 N ATOM 3 C LIG 1 -0.817 1.302 -0.020 0.00 0.00 +0.115 C ATOM 4 C LIG 1 -0.654 1.570 -1.513 0.00 0.00 +0.094 C ATOM 5 N LIG 1 -0.890 0.342 -2.282 0.00 0.00 -0.268 NA ATOM 6 C LIG 1 -0.811 0.613 -3.717 0.00 0.00 +0.090 C ATOM 7 C LIG 1 0.597 0.240 1.711 0.00 0.00 +0.405 C ATOM 8 O LIG 1 0.454 1.171 2.502 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 0.084 -0.691 -1.898 0.00 0.00 +0.104 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.195 -1.888 -0.153 0.00 0.00 +0.384 C ATOM 11 O LIG 1 -0.936 -3.054 0.258 0.00 0.00 -0.244 OA ATOM 12 O LIG 1 -2.307 -1.339 -0.387 0.00 0.00 -0.244 OA ENDBRANCH 1 10 BRANCH 7 13 ATOM 13 O LIG 1 1.345 -0.873 1.993 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 1.967 -0.904 3.283 0.00 0.00 +0.138 C ATOM 15 C LIG 1 2.921 0.285 3.392 0.00 0.00 +0.044 C ATOM 16 C LIG 1 2.735 -2.220 3.391 0.00 0.00 +0.044 C ATOM 17 C LIG 1 0.877 -0.829 4.351 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 7 13 TORSDOF 3 ENDMDL MODEL 1281 REMARK Name = DCSD001447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.025 -1.015 -0.401 0.00 0.00 +0.140 C ATOM 2 N LIG 1 0.019 0.192 0.436 0.00 0.00 -0.239 N ATOM 3 C LIG 1 -0.817 1.302 -0.020 0.00 0.00 +0.114 C ATOM 4 C LIG 1 -0.654 1.570 -1.513 0.00 0.00 +0.094 C ATOM 5 N LIG 1 -0.890 0.342 -2.282 0.00 0.00 -0.268 NA ATOM 6 C LIG 1 -0.811 0.613 -3.717 0.00 0.00 +0.090 C ATOM 7 C LIG 1 0.597 0.240 1.711 0.00 0.00 +0.405 C ATOM 8 O LIG 1 0.454 1.171 2.502 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 0.084 -0.691 -1.898 0.00 0.00 +0.099 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.195 -1.888 -0.153 0.00 0.00 +0.121 C ATOM 11 S LIG 1 -1.191 -3.107 0.989 0.00 0.00 -0.034 S BRANCH 10 12 ATOM 12 N LIG 1 -2.290 -1.607 -0.922 0.00 0.00 -0.123 N ATOM 13 H LIG 1 -3.159 -2.124 -0.843 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -2.268 -0.859 -1.607 0.00 0.00 +0.000 HD ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 7 15 ATOM 15 O LIG 1 1.345 -0.873 1.993 0.00 0.00 -0.442 OA BRANCH 15 16 ATOM 16 C LIG 1 1.967 -0.904 3.283 0.00 0.00 +0.138 C ATOM 17 C LIG 1 2.921 0.285 3.392 0.00 0.00 +0.044 C ATOM 18 C LIG 1 2.735 -2.220 3.391 0.00 0.00 +0.044 C ATOM 19 C LIG 1 0.877 -0.829 4.351 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 7 15 TORSDOF 4 ENDMDL MODEL 1282 REMARK Name = DCSD001448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.640 -0.746 -0.344 0.00 0.00 +0.193 C ATOM 2 N LIG 1 -0.182 0.326 -1.230 0.00 0.00 -0.206 NA ATOM 3 H LIG 1 -0.842 0.448 -1.997 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.083 1.579 -0.473 0.00 0.00 +0.108 C ATOM 5 C LIG 1 0.826 1.425 0.748 0.00 0.00 +0.107 C ATOM 6 N LIG 1 0.382 0.335 1.622 0.00 0.00 -0.214 NA ATOM 7 H LIG 1 1.048 0.217 2.385 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.279 -0.915 0.862 0.00 0.00 +0.118 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -0.582 -2.004 -1.185 0.00 0.00 +0.382 C ATOM 10 OXT LIG 1 -1.693 -2.579 -1.355 0.00 0.00 -0.244 OA ATOM 11 O LIG 1 0.566 -2.318 -1.608 0.00 0.00 -0.244 OA ENDBRANCH 1 9 TORSDOF 1 ENDMDL MODEL 1283 REMARK Name = DCSD001449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.282 -0.885 -0.597 0.00 0.00 +0.176 C ATOM 2 N LIG 1 -0.331 0.055 0.351 0.00 0.00 -0.236 N ATOM 3 C LIG 1 0.552 1.055 0.957 0.00 0.00 +0.116 C ATOM 4 C LIG 1 1.422 1.745 -0.082 0.00 0.00 +0.117 C ATOM 5 N LIG 1 2.172 0.711 -0.849 0.00 0.00 -0.155 NA ATOM 6 C LIG 1 -1.649 -0.071 0.812 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -2.137 0.612 1.712 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 1.244 -0.209 -1.573 0.00 0.00 +0.125 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 0.967 -1.936 0.227 0.00 0.00 +0.280 C ATOM 10 O LIG 1 1.005 -1.882 1.454 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 1.552 -2.932 -0.519 0.00 0.00 -0.086 N ATOM 12 H LIG 1 2.051 -3.709 -0.099 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 1.482 -2.888 -1.530 0.00 0.00 +0.000 HD ENDBRANCH 1 9 BRANCH 5 14 ATOM 14 S LIG 1 3.495 1.291 -1.769 0.00 0.00 +0.046 S ATOM 15 O LIG 1 4.357 2.067 -0.904 0.00 0.00 -0.157 OA ATOM 16 O LIG 1 4.006 0.209 -2.581 0.00 0.00 -0.157 OA ATOM 17 C LIG 1 2.629 2.415 -2.833 0.00 0.00 +0.196 C ENDBRANCH 5 14 BRANCH 6 18 ATOM 18 O LIG 1 -2.348 -1.048 0.154 0.00 0.00 -0.442 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.705 -1.243 0.571 0.00 0.00 +0.138 C ATOM 20 C LIG 1 -3.709 -1.640 2.046 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.294 -2.360 -0.288 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -4.471 0.061 0.356 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 6 18 TORSDOF 4 ENDMDL MODEL 1284 REMARK Name = DCSD001450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.282 -0.885 -0.597 0.00 0.00 +0.142 C ATOM 2 N LIG 1 -0.331 0.055 0.351 0.00 0.00 -0.239 N ATOM 3 C LIG 1 0.552 1.055 0.957 0.00 0.00 +0.116 C ATOM 4 C LIG 1 1.422 1.745 -0.082 0.00 0.00 +0.117 C ATOM 5 N LIG 1 2.172 0.711 -0.849 0.00 0.00 -0.155 NA ATOM 6 C LIG 1 -1.649 -0.071 0.812 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -2.137 0.612 1.712 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 1.244 -0.209 -1.573 0.00 0.00 +0.122 C ENDROOT BRANCH 5 9 ATOM 9 S LIG 1 3.495 1.291 -1.769 0.00 0.00 +0.046 S ATOM 10 O LIG 1 4.357 2.067 -0.904 0.00 0.00 -0.157 OA ATOM 11 O LIG 1 4.006 0.209 -2.581 0.00 0.00 -0.157 OA ATOM 12 C LIG 1 2.629 2.415 -2.833 0.00 0.00 +0.196 C ENDBRANCH 5 9 BRANCH 1 13 ATOM 13 C LIG 1 0.967 -1.936 0.227 0.00 0.00 +0.121 C ATOM 14 S LIG 1 0.167 -3.301 0.760 0.00 0.00 -0.034 S BRANCH 13 15 ATOM 15 N LIG 1 2.285 -1.701 0.507 0.00 0.00 -0.123 N ATOM 16 H LIG 1 2.849 -2.343 1.056 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 2.750 -0.865 0.170 0.00 0.00 +0.000 HD ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 6 18 ATOM 18 O LIG 1 -2.348 -1.048 0.154 0.00 0.00 -0.442 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.705 -1.243 0.571 0.00 0.00 +0.138 C ATOM 20 C LIG 1 -3.709 -1.640 2.046 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.294 -2.360 -0.288 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -4.471 0.061 0.356 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 6 18 TORSDOF 5 ENDMDL MODEL 1285 REMARK Name = DCSD001451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.036 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.003 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.192 C ATOM 8 O LIG 1 2.674 -1.630 4.787 0.00 0.00 -0.290 OA BRANCH 7 9 ATOM 9 C LIG 1 0.567 -0.469 4.866 0.00 0.00 +0.178 C BRANCH 9 10 ATOM 10 N LIG 1 0.714 -0.601 6.296 0.00 0.00 -0.123 NA ATOM 11 H LIG 1 0.230 0.044 6.896 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.122 -1.441 6.667 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 4 7 TORSDOF 3 ENDMDL MODEL 1286 REMARK Name = DCSD001452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.627 -2.081 0.047 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.668 -2.535 0.618 0.00 0.00 -0.120 NA ATOM 3 H1 LIG 1 -1.086 -3.321 0.197 0.00 0.00 +0.000 HD ATOM 4 H2 LIG 1 -0.922 -2.160 1.492 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.495 -2.428 -1.442 0.00 0.00 +0.382 C ATOM 6 OXT LIG 1 1.282 -3.312 -1.882 0.00 0.00 -0.244 OA ATOM 7 O LIG 1 -0.395 -1.772 -2.057 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.830 -0.605 0.390 0.00 0.00 +0.095 C BRANCH 8 12 ATOM 9 C LIG 1 4.151 0.816 -0.503 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.581 0.389 -1.679 0.00 0.00 +0.179 A ATOM 11 O LIG 1 2.355 -0.149 -1.448 0.00 0.00 -0.455 OA ATOM 12 C LIG 1 2.140 -0.064 -0.109 0.00 0.00 +0.125 A ATOM 13 C LIG 1 3.215 0.521 0.517 0.00 0.00 +0.036 A ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1287 REMARK Name = DCSD001453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.627 -2.081 0.047 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.668 -2.535 0.618 0.00 0.00 -0.120 NA ATOM 3 H1 LIG 1 -1.086 -3.321 0.197 0.00 0.00 +0.000 HD ATOM 4 H2 LIG 1 -0.922 -2.160 1.492 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.495 -2.428 -1.442 0.00 0.00 +0.382 C ATOM 6 OXT LIG 1 1.282 -3.312 -1.882 0.00 0.00 -0.244 OA ATOM 7 O LIG 1 -0.395 -1.772 -2.057 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.830 -0.605 0.390 0.00 0.00 +0.095 C BRANCH 8 12 ATOM 9 C LIG 1 4.151 0.816 -0.503 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.581 0.389 -1.679 0.00 0.00 +0.179 A ATOM 11 O LIG 1 2.355 -0.149 -1.448 0.00 0.00 -0.455 OA ATOM 12 C LIG 1 2.140 -0.064 -0.109 0.00 0.00 +0.125 A ATOM 13 C LIG 1 3.215 0.521 0.517 0.00 0.00 +0.036 A ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1288 REMARK Name = DCSD001454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.068 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.019 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.004 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.342 0.103 2.644 0.00 0.00 +0.100 C ATOM 8 N LIG 1 -1.240 0.580 3.204 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 3 9 ATOM 9 C LIG 1 3.986 -2.288 2.772 0.00 0.00 +0.057 C BRANCH 9 10 ATOM 10 CA LIG 1 3.755 -3.779 3.045 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 N LIG 1 4.925 -4.332 3.776 0.00 0.00 -0.120 NA ATOM 12 H1 LIG 1 4.771 -5.146 4.307 0.00 0.00 +0.000 HD ATOM 13 H2 LIG 1 5.810 -3.978 3.526 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 2.572 -4.131 3.958 0.00 0.00 +0.382 C ATOM 15 OXT LIG 1 1.733 -4.951 3.493 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 2.581 -3.543 5.079 0.00 0.00 -0.244 OA ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 5 ENDMDL MODEL 1289 REMARK Name = DCSD001455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.009 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.055 A ATOM 4 CL LIG 1 4.141 -2.380 2.927 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.059 A ATOM 7 CL LIG 1 -0.566 0.225 2.786 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.011 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.057 -2.236 -0.151 0.00 0.00 +0.058 C BRANCH 9 10 ATOM 10 CA LIG 1 5.198 -1.248 -0.417 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 N LIG 1 6.294 -1.949 -1.134 0.00 0.00 -0.120 NA ATOM 12 H1 LIG 1 6.907 -1.388 -1.663 0.00 0.00 +0.000 HD ATOM 13 H2 LIG 1 6.464 -2.885 -0.878 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 4.875 -0.064 -1.339 0.00 0.00 +0.382 C ATOM 15 OXT LIG 1 5.120 1.086 -0.878 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 4.392 -0.390 -2.462 0.00 0.00 -0.244 OA ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 1290 REMARK Name = DCSD001457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.173 -1.519 -1.444 0.00 0.00 +0.574 C ATOM 2 N LIG 1 0.071 -1.849 -2.768 0.00 0.00 +0.139 N ATOM 3 H LIG 1 -0.172 -2.766 -3.136 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 0.500 -1.184 -3.407 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 N LIG 1 -0.759 -2.445 -0.594 0.00 0.00 +0.139 N ATOM 6 H LIG 1 -1.018 -3.372 -0.923 0.00 0.00 +0.336 HD ATOM 7 H LIG 1 -0.947 -2.222 0.381 0.00 0.00 +0.097 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 0.169 -0.261 -0.968 0.00 0.00 +0.139 N ATOM 9 H LIG 1 0.599 0.432 -1.575 0.00 0.00 +0.097 HD ATOM 10 H LIG 1 -0.002 0.001 -0.001 0.00 0.00 -0.531 HD ENDBRANCH 1 8 TORSDOF 2 ENDMDL MODEL 1291 REMARK Name = DCSD001458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.028 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.089 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.060 A ATOM 4 BR LIG 1 3.207 -0.210 3.892 0.00 0.00 -0.047 Br ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.106 A ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 2.309 0.892 1.017 0.00 0.00 +0.388 C ATOM 9 O LIG 1 3.243 0.441 0.256 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 2.145 2.148 1.246 0.00 0.00 -0.240 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1292 REMARK Name = DCSD001459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.007 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.007 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.001 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.755 -1.101 4.117 0.00 0.00 +0.044 A ATOM 8 N LIG 1 2.721 -1.660 4.891 0.00 0.00 -0.289 N ATOM 9 H LIG 1 3.583 -2.127 4.633 0.00 0.00 +0.000 HD ATOM 10 N LIG 1 2.400 -1.525 6.186 0.00 0.00 -0.218 NA ATOM 11 N LIG 1 1.238 -0.884 6.186 0.00 0.00 -0.218 NA ATOM 12 N LIG 1 0.822 -0.613 4.902 0.00 0.00 -0.289 NA ENDBRANCH 4 7 TORSDOF 1 ENDMDL MODEL 1293 REMARK Name = DCSD001460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.033 A ATOM 2 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.079 S ATOM 3 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.098 A ATOM 5 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.643 1.990 -2.010 0.00 0.00 +0.033 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.124 0.032 0.242 0.00 0.00 -0.128 N ATOM 8 H LIG 1 -0.020 -0.662 0.987 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.814 0.768 0.439 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 3 10 ATOM 10 C LIG 1 -1.826 -2.180 -0.501 0.00 0.00 +0.349 C ATOM 11 O LIG 1 -2.634 -3.059 -0.879 0.00 0.00 -0.244 OA BRANCH 10 12 ATOM 12 O LIG 1 -1.294 -2.175 0.770 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 -1.693 -3.217 1.667 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 3 10 TORSDOF 3 ENDMDL MODEL 1294 REMARK Name = DCSD001461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.047 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.176 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.206 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.176 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.047 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.082 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.968 -2.188 -0.062 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 5.080 -1.341 -0.345 0.00 0.00 +0.253 C ENDBRANCH 2 7 BRANCH 3 9 ATOM 9 O LIG 1 3.892 -2.232 2.706 0.00 0.00 -0.465 OA ATOM 10 C LIG 1 3.760 -3.620 3.005 0.00 0.00 +0.253 C ENDBRANCH 3 9 BRANCH 4 11 ATOM 11 O LIG 1 1.745 -1.093 4.037 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 2.333 0.012 4.721 0.00 0.00 +0.253 C ENDBRANCH 4 11 BRANCH 6 13 ATOM 13 C LIG 1 -0.275 0.155 -0.190 0.00 0.00 +0.342 C ATOM 14 O LIG 1 -1.452 0.208 0.193 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 0.168 0.674 -1.375 0.00 0.00 -0.441 OA ATOM 16 C LIG 1 -0.808 1.312 -2.207 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 6 13 TORSDOF 5 ENDMDL MODEL 1295 REMARK Name = DCSD001462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.026 A ATOM 2 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.102 A ATOM 3 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.122 A ATOM 4 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.079 S ATOM 5 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.037 A ENDROOT BRANCH 2 6 ATOM 6 N LIG 1 0.129 0.042 0.237 0.00 0.00 -0.127 N ATOM 7 H LIG 1 -0.008 -0.647 0.988 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 0.818 0.781 0.426 0.00 0.00 +0.000 HD ENDBRANCH 2 6 BRANCH 3 9 ATOM 9 C LIG 1 -1.826 -2.180 -0.500 0.00 0.00 +0.349 C ATOM 10 O LIG 1 -2.635 -3.059 -0.878 0.00 0.00 -0.244 OA BRANCH 9 11 ATOM 11 O LIG 1 -1.294 -2.174 0.770 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 -1.694 -3.215 1.668 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 3 9 TORSDOF 3 ENDMDL MODEL 1296 REMARK Name = DCSD001463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.041 A ATOM 3 BR LIG 1 4.382 -2.407 -0.305 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.083 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.296 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.104 A ATOM 7 BR LIG 1 -0.732 0.313 2.813 0.00 0.00 -0.043 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 1.796 -1.122 4.099 0.00 0.00 +0.081 N ATOM 10 O LIG 1 1.264 -2.101 4.672 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 2.324 -0.179 4.733 0.00 0.00 -0.576 OA ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 1297 REMARK Name = DCSD001464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.021 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 -0.174 -0.017 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.045 C BRANCH 9 10 ATOM 10 C LIG 1 3.871 -3.726 -0.447 0.00 0.00 +0.093 C BRANCH 10 11 ATOM 11 N LIG 1 5.006 -4.295 -1.123 0.00 0.00 -0.216 NA ATOM 12 H LIG 1 5.839 -4.234 -0.526 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 4.783 -5.700 -1.462 0.00 0.00 +0.107 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 1298 REMARK Name = DCSD001465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.945 -4.033 2.508 0.00 0.00 +0.208 A ATOM 2 C LIG 1 7.072 -4.183 1.127 0.00 0.00 +0.323 A ATOM 3 C LIG 1 6.136 -3.600 0.273 0.00 0.00 +0.077 A ATOM 4 C LIG 1 5.073 -2.866 0.800 0.00 0.00 +0.013 A ATOM 5 C LIG 1 4.946 -2.716 2.181 0.00 0.00 +0.002 A ATOM 6 C LIG 1 5.882 -3.300 3.035 0.00 0.00 +0.043 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 8.151 -4.925 0.572 0.00 0.00 +0.084 N ATOM 8 O LIG 1 8.005 -6.155 0.378 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 9.217 -4.327 0.292 0.00 0.00 -0.576 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 C LIG 1 4.074 -2.242 -0.112 0.00 0.00 +0.167 C ATOM 11 O LIG 1 2.693 -2.542 0.128 0.00 0.00 -0.346 OA ATOM 12 C LIG 1 3.279 -3.095 -1.058 0.00 0.00 +0.176 C ENDBRANCH 4 10 BRANCH 1 13 ATOM 13 O LIG 1 7.847 -4.594 3.363 0.00 0.00 -0.465 OA BRANCH 13 14 ATOM 14 C LIG 1 7.345 -5.538 4.306 0.00 0.00 +0.232 C BRANCH 14 18 ATOM 15 C LIG 1 10.444 -8.346 5.262 0.00 0.00 +0.000 A ATOM 16 C LIG 1 10.305 -7.178 6.012 0.00 0.00 -0.000 A ATOM 17 C LIG 1 9.297 -6.266 5.701 0.00 0.00 -0.001 A ATOM 18 C LIG 1 8.429 -6.520 4.640 0.00 0.00 +0.021 A ATOM 19 C LIG 1 8.568 -7.688 3.889 0.00 0.00 -0.001 A ATOM 20 C LIG 1 9.576 -8.601 4.200 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 1299 REMARK Name = DCSD001466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.002 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.326 0.097 2.636 0.00 0.00 -0.128 N ATOM 8 H LIG 1 -0.321 0.117 3.636 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -1.038 0.563 2.111 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.244 -0.111 0.00 0.00 +0.156 C BRANCH 10 11 ATOM 11 N LIG 1 3.658 -3.521 -0.696 0.00 0.00 -0.226 N ATOM 12 N LIG 1 3.187 -3.597 -1.938 0.00 0.00 -0.145 NA ATOM 13 C LIG 1 2.953 -4.955 -1.996 0.00 0.00 +0.221 C ATOM 14 N LIG 1 3.202 -5.734 -0.986 0.00 0.00 -0.201 NA ATOM 15 C LIG 1 3.713 -4.793 -0.001 0.00 0.00 +0.198 C ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 1300 REMARK Name = DCSD001467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.025 A ATOM 2 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.070 A ATOM 3 CL LIG 1 0.822 -6.414 0.723 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.080 A ATOM 5 CL LIG 1 3.631 -6.966 -0.175 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.080 A ATOM 7 CL LIG 1 5.497 -4.747 -1.177 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.070 A ATOM 9 CL LIG 1 4.638 -1.876 -1.328 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.070 A ATOM 11 CL LIG 1 -1.265 -4.468 1.146 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.080 A ATOM 13 CL LIG 1 -2.124 -1.597 0.995 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.080 A ATOM 15 CL LIG 1 -0.259 0.621 -0.008 0.00 0.00 -0.081 Cl ATOM 16 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.070 A ATOM 17 CL LIG 1 2.551 0.070 -0.904 0.00 0.00 -0.081 Cl ATOM 18 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.025 A ENDROOT TORSDOF 0 ENDMDL MODEL 1301 REMARK Name = DCSD001468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.045 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.212 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.129 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.138 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.024 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.587 0.235 2.797 0.00 0.00 +0.141 S ATOM 8 O LIG 1 -1.018 1.323 1.906 0.00 0.00 -0.140 OA ATOM 9 O LIG 1 -0.052 0.706 4.085 0.00 0.00 -0.140 OA ATOM 10 O LIG 1 -1.548 -0.870 2.925 0.00 0.00 -0.043 OA ENDBRANCH 5 7 BRANCH 3 11 ATOM 11 N LIG 1 3.921 -2.250 2.744 0.00 0.00 -0.125 N ATOM 12 H LIG 1 4.713 -2.617 2.259 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.892 -2.210 3.742 0.00 0.00 +0.000 HD ENDBRANCH 3 11 BRANCH 2 14 ATOM 14 O LIG 1 3.966 -2.186 -0.069 0.00 0.00 -0.285 OA ATOM 15 H LIG 1 3.837 -2.084 -1.025 0.00 0.00 +0.000 HD ENDBRANCH 2 14 TORSDOF 3 ENDMDL MODEL 1302 REMARK Name = DCSD001469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.212 0.494 -0.803 0.00 0.00 +0.119 C ATOM 2 N LIG 1 -0.272 1.375 -0.692 0.00 0.00 -0.222 NA ATOM 3 C LIG 1 0.706 0.755 0.046 0.00 0.00 +0.179 C ATOM 4 N LIG 1 0.428 -0.448 0.394 0.00 0.00 -0.297 N ATOM 5 C LIG 1 -0.903 -0.807 -0.122 0.00 0.00 +0.099 C ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 1.265 -1.355 1.179 0.00 0.00 +0.222 C BRANCH 6 7 ATOM 7 C LIG 1 2.121 -2.153 0.208 0.00 0.00 +0.388 C ATOM 8 O LIG 1 1.997 -3.408 0.289 0.00 0.00 -0.243 OA ATOM 9 O LIG 1 2.862 -1.463 -0.547 0.00 0.00 -0.243 OA ENDBRANCH 6 7 ENDBRANCH 4 6 TORSDOF 2 ENDMDL MODEL 1303 REMARK Name = DCSD001470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.196 C ATOM 2 O LIG 1 4.367 -3.405 0.129 0.00 0.00 -0.287 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 4.856 -1.474 -1.097 0.00 0.00 +0.039 A ATOM 4 C LIG 1 6.204 -1.783 -1.279 0.00 0.00 +0.004 A ATOM 5 C LIG 1 6.960 -1.079 -2.216 0.00 0.00 +0.011 A ATOM 6 C LIG 1 6.369 -0.066 -2.972 0.00 0.00 +0.058 A ATOM 7 CL LIG 1 7.301 0.801 -4.128 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 5.021 0.242 -2.790 0.00 0.00 +0.011 A ATOM 9 C LIG 1 4.264 -0.462 -1.853 0.00 0.00 +0.004 A ENDBRANCH 1 3 BRANCH 1 11 ATOM 10 C LIG 1 3.117 -0.506 1.409 0.00 0.00 +0.006 A ATOM 11 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.039 A ATOM 12 C LIG 1 1.646 -2.183 0.480 0.00 0.00 +0.006 A ATOM 13 C LIG 1 0.568 -1.610 1.154 0.00 0.00 +0.042 A ATOM 14 C LIG 1 0.763 -0.485 1.955 0.00 0.00 +0.196 A ATOM 15 C LIG 1 2.038 0.067 2.083 0.00 0.00 +0.042 A BRANCH 14 16 ATOM 16 O LIG 1 -0.290 0.074 2.612 0.00 0.00 -0.287 OA ATOM 17 H LIG 1 0.004 0.844 3.124 0.00 0.00 +0.000 HD ENDBRANCH 14 16 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 1304 REMARK Name = DCSD001471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.573 -0.528 -2.105 0.00 0.00 +0.044 A ATOM 2 C LIG 1 0.510 -1.752 -2.729 0.00 0.00 +0.180 A ATOM 3 O LIG 1 0.025 -2.696 -1.880 0.00 0.00 -0.444 OA ATOM 4 C LIG 1 -0.223 -2.068 -0.701 0.00 0.00 +0.225 A ATOM 5 C LIG 1 0.097 -0.733 -0.788 0.00 0.00 +0.048 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -0.782 -2.760 0.545 0.00 0.00 +0.422 C ATOM 7 O LIG 1 -0.955 -2.033 1.560 0.00 0.00 -0.237 OA ATOM 8 O LIG 1 -1.019 -3.994 0.443 0.00 0.00 -0.237 OA ENDBRANCH 4 6 TORSDOF 1 ENDMDL MODEL 1305 REMARK Name = DCSD001472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.142 -0.348 -0.853 0.00 0.00 +0.259 C ATOM 2 O LIG 1 2.097 -0.649 -1.569 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 0.098 -1.214 -0.592 0.00 0.00 -0.125 N ATOM 4 H LIG 1 0.151 -2.131 -1.026 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -1.018 -0.970 0.198 0.00 0.00 +0.352 C ATOM 6 O LIG 1 -1.901 -1.812 0.370 0.00 0.00 -0.248 OA ATOM 7 N LIG 1 -1.067 0.288 0.782 0.00 0.00 -0.125 N ATOM 8 H LIG 1 -1.876 0.484 1.365 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.139 1.304 0.657 0.00 0.00 +0.259 C ATOM 10 O LIG 1 -0.264 2.396 1.213 0.00 0.00 -0.272 OA ATOM 11 C LIG 1 1.052 1.004 -0.206 0.00 0.00 +0.174 C ENDROOT TORSDOF 0 ENDMDL MODEL 1306 REMARK Name = DCSD001473 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.030 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.147 A ATOM 4 F LIG 1 3.879 -2.226 2.685 0.00 0.00 -0.204 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.111 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.147 A ATOM 7 F LIG 1 -0.278 0.070 2.592 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.755 -1.101 4.130 0.00 0.00 +0.289 C ATOM 10 O LIG 1 2.672 -1.609 4.798 0.00 0.00 -0.267 OA ATOM 11 N LIG 1 0.657 -0.515 4.752 0.00 0.00 -0.084 N ATOM 12 H LIG 1 0.568 -0.499 5.763 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -0.071 -0.096 4.184 0.00 0.00 +0.000 HD ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 1307 REMARK Name = DCSD001474 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.404 -0.542 2.127 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.133 -0.384 1.575 0.00 0.00 -0.000 A ATOM 3 C LIG 1 1.907 -0.716 0.239 0.00 0.00 -0.003 A ATOM 4 C LIG 1 2.952 -1.204 -0.545 0.00 0.00 -0.005 A ATOM 5 C LIG 1 4.223 -1.362 0.007 0.00 0.00 -0.003 A ATOM 6 C LIG 1 4.449 -1.030 1.343 0.00 0.00 -0.000 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 3.480 -1.133 4.535 0.00 0.00 +0.068 A ATOM 8 C LIG 1 3.638 -0.198 3.513 0.00 0.00 +0.010 A ATOM 9 C LIG 1 4.032 1.106 3.814 0.00 0.00 +0.001 A ATOM 10 C LIG 1 4.268 1.474 5.139 0.00 0.00 +0.000 A ATOM 11 C LIG 1 4.109 0.539 6.162 0.00 0.00 +0.001 A ATOM 12 C LIG 1 3.716 -0.765 5.860 0.00 0.00 +0.010 A BRANCH 7 13 ATOM 13 C LIG 1 3.077 -2.482 4.266 0.00 0.00 +0.100 C ATOM 14 N LIG 1 2.751 -3.574 4.047 0.00 0.00 -0.191 NA ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 4 15 ATOM 15 C LIG 1 2.709 -1.561 -1.983 0.00 0.00 +0.116 C BRANCH 15 16 ATOM 16 N LIG 1 1.988 -2.826 -2.118 0.00 0.00 -0.204 NA ATOM 17 H LIG 1 2.546 -3.567 -1.685 0.00 0.00 +0.000 HD BRANCH 16 18 ATOM 18 C LIG 1 1.734 -3.143 -3.502 0.00 0.00 +0.172 C BRANCH 18 19 ATOM 19 C LIG 1 1.572 -4.659 -3.749 0.00 0.00 +0.027 C ATOM 20 C LIG 1 0.623 -5.337 -2.756 0.00 0.00 +0.002 C ATOM 21 C LIG 1 2.929 -5.370 -3.744 0.00 0.00 +0.002 C ENDBRANCH 18 19 BRANCH 18 22 ATOM 22 C LIG 1 0.540 -2.364 -4.042 0.00 0.00 +0.333 C ATOM 23 O LIG 1 -0.165 -1.654 -3.331 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 O LIG 1 0.362 -2.554 -5.380 0.00 0.00 -0.443 OA ATOM 25 C LIG 1 -0.742 -1.857 -5.967 0.00 0.00 +0.256 C ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 8 ENDMDL MODEL 1308 REMARK Name = DCSD001475 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.005 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.059 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.092 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.738 -1.088 4.087 0.00 0.00 -0.128 N ATOM 8 H LIG 1 2.502 -1.471 4.604 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.978 -0.627 4.543 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 3 10 ATOM 10 C LIG 1 3.976 -2.280 2.726 0.00 0.00 +0.235 C ATOM 11 O LIG 1 4.020 -2.343 3.956 0.00 0.00 -0.283 OA ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 1309 REMARK Name = DCSD001476 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.019 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.068 A ATOM 5 CL LIG 1 1.804 -1.137 4.404 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.068 A ATOM 7 CL LIG 1 -0.599 0.243 2.731 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.012 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.074 -2.243 -0.113 0.00 0.00 +0.057 C BRANCH 9 10 ATOM 10 CA LIG 1 3.861 -3.725 -0.445 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 N LIG 1 5.037 -4.234 -1.198 0.00 0.00 -0.120 NA ATOM 12 H1 LIG 1 5.197 -5.205 -1.167 0.00 0.00 +0.000 HD ATOM 13 H2 LIG 1 5.458 -3.612 -1.836 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 3.765 -4.686 0.748 0.00 0.00 +0.382 C ATOM 15 OXT LIG 1 2.739 -5.420 0.793 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 4.738 -4.620 1.554 0.00 0.00 -0.244 OA ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 1310 REMARK Name = DCSD001477 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.185 1.111 2.819 0.00 0.00 +0.178 C ATOM 2 N LIG 1 -1.370 0.693 1.917 0.00 0.00 -0.214 NA ATOM 3 C LIG 1 -0.362 0.114 2.654 0.00 0.00 +0.166 C ATOM 4 N LIG 1 -0.483 0.135 3.950 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 -1.759 0.839 4.206 0.00 0.00 +0.178 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.066 A ATOM 7 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.170 A ATOM 8 F LIG 1 1.769 -1.105 4.016 0.00 0.00 -0.202 F ATOM 9 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.168 A ATOM 10 F LIG 1 3.874 -2.222 2.694 0.00 0.00 -0.202 F ATOM 11 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.032 A ATOM 12 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 13 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.005 A ENDBRANCH 3 6 BRANCH 1 14 ATOM 14 C LIG 1 -3.359 1.786 2.380 0.00 0.00 +0.122 C ATOM 15 N LIG 1 -4.316 2.335 2.022 0.00 0.00 -0.189 NA ENDBRANCH 1 14 BRANCH 5 16 ATOM 16 C LIG 1 -2.647 -0.083 4.908 0.00 0.00 +0.122 C ATOM 17 N LIG 1 -3.352 -0.817 5.465 0.00 0.00 -0.189 NA ENDBRANCH 5 16 TORSDOF 3 ENDMDL MODEL 1311 REMARK Name = DCSD001478 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 0.812 0.574 2.164 0.00 0.00 +0.350 P ATOM 2 CL LIG 1 2.205 2.002 1.939 0.00 0.00 -0.015 Cl ATOM 3 O LIG 1 1.316 -0.467 3.123 0.00 0.00 -0.260 OA ENDROOT BRANCH 1 9 ATOM 4 C LIG 1 -1.282 2.299 1.956 0.00 0.00 +0.412 C ATOM 5 O LIG 1 -2.425 2.674 2.618 0.00 0.00 -0.432 OA ATOM 6 C LIG 1 -2.659 1.734 3.675 0.00 0.00 +0.232 C ATOM 7 C LIG 1 -1.333 1.056 3.893 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -0.908 2.813 0.911 0.00 0.00 -0.226 OA ATOM 9 N LIG 1 -0.652 1.288 2.659 0.00 0.00 -0.176 N ENDBRANCH 1 9 BRANCH 1 10 ATOM 10 N LIG 1 0.379 -0.052 0.641 0.00 0.00 -0.176 N ATOM 11 C LIG 1 1.058 0.180 -0.593 0.00 0.00 +0.153 C ATOM 12 C LIG 1 0.106 -0.392 -1.610 0.00 0.00 +0.232 C ATOM 13 O LIG 1 -0.718 -1.305 -0.872 0.00 0.00 -0.432 OA ATOM 14 C LIG 1 -0.624 -0.987 0.460 0.00 0.00 +0.412 C ATOM 15 O LIG 1 -1.332 -1.486 1.324 0.00 0.00 -0.226 OA ENDBRANCH 1 10 TORSDOF 2 ENDMDL MODEL 1312 REMARK Name = DCSD001479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.146 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -6.192 -6.157 1.283 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -7.470 -6.454 0.808 0.00 0.00 +0.140 A ATOM 4 C LIG 1 -8.491 -6.771 1.705 0.00 0.00 +0.073 A ATOM 5 C LIG 1 -8.233 -6.792 3.075 0.00 0.00 +0.142 A ATOM 6 C LIG 1 -6.956 -6.495 3.550 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -5.935 -6.178 2.654 0.00 0.00 +0.004 A BRANCH 3 8 ATOM 8 O LIG 1 -7.738 -6.438 -0.528 0.00 0.00 -0.472 OA ATOM 9 C LIG 1 -9.070 -6.754 -0.925 0.00 0.00 +0.253 C ENDBRANCH 3 8 BRANCH 5 10 ATOM 10 O LIG 1 -9.229 -7.100 3.950 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 -10.512 -7.394 3.398 0.00 0.00 +0.253 C ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 -4.944 -4.328 0.050 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -4.704 -3.442 1.101 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -4.586 -2.076 0.848 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -4.707 -1.595 -0.456 0.00 0.00 +0.139 A ATOM 16 C LIG 1 -4.946 -2.481 -1.507 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -5.064 -3.847 -1.254 0.00 0.00 +0.001 A BRANCH 15 18 ATOM 18 O LIG 1 -4.590 -0.262 -0.704 0.00 0.00 -0.464 OA BRANCH 18 19 ATOM 19 C LIG 1 -4.996 0.629 0.334 0.00 0.00 +0.319 C BRANCH 19 20 ATOM 20 C LIG 1 -5.503 1.899 -0.331 0.00 0.00 +0.408 C ATOM 21 O LIG 1 -4.896 2.956 -0.001 0.00 0.00 -0.241 OA ATOM 22 O LIG 1 -6.471 1.738 -1.126 0.00 0.00 -0.241 OA ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 1 12 BRANCH 1 25 ATOM 23 C LIG 1 -3.377 -7.625 0.529 0.00 0.00 +0.422 C ATOM 24 O LIG 1 -3.983 -8.466 -0.127 0.00 0.00 -0.225 OA ATOM 25 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.161 N ATOM 26 H LIG 1 -3.217 -5.741 1.353 0.00 0.00 +0.000 HD BRANCH 23 27 ATOM 27 O LIG 1 -2.151 -7.839 1.108 0.00 0.00 -0.433 OA BRANCH 27 28 ATOM 28 C LIG 1 -1.577 -9.120 0.915 0.00 0.00 +0.219 C BRANCH 28 33 ATOM 29 C LIG 1 -0.246 -8.070 5.759 0.00 0.00 +0.000 A ATOM 30 C LIG 1 0.486 -7.358 4.804 0.00 0.00 -0.000 A ATOM 31 C LIG 1 0.432 -7.780 3.486 0.00 0.00 -0.004 A ATOM 32 C LIG 1 -0.346 -8.901 3.120 0.00 0.00 -0.015 A ATOM 33 C LIG 1 -0.231 -9.163 1.626 0.00 0.00 +0.088 C ATOM 34 C LIG 1 0.699 -8.039 1.190 0.00 0.00 -0.015 A ATOM 35 C LIG 1 1.177 -7.763 -0.081 0.00 0.00 -0.004 A ATOM 36 C LIG 1 2.035 -6.674 -0.239 0.00 0.00 -0.000 A ATOM 37 C LIG 1 2.406 -5.885 0.863 0.00 0.00 +0.000 A ATOM 38 C LIG 1 1.927 -6.170 2.144 0.00 0.00 -0.000 A ATOM 39 C LIG 1 -1.068 -9.613 4.064 0.00 0.00 -0.004 A ATOM 40 C LIG 1 1.074 -7.251 2.301 0.00 0.00 -0.004 A ATOM 41 C LIG 1 -1.014 -9.187 5.393 0.00 0.00 -0.000 A ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 25 TORSDOF 11 ENDMDL MODEL 1313 REMARK Name = DCSD001480 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.221 1.901 -1.749 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -3.276 0.989 -1.884 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -4.535 1.292 -2.578 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -4.743 2.646 -3.192 0.00 0.00 +0.031 C ATOM 5 C LIG 1 -5.481 0.346 -2.650 0.00 0.00 +0.078 A ATOM 6 C LIG 1 -5.322 -0.996 -2.063 0.00 0.00 +0.346 A ATOM 7 O LIG 1 -4.124 -1.254 -1.415 0.00 0.00 -0.421 OA ATOM 8 O LIG 1 -6.210 -1.836 -2.149 0.00 0.00 -0.244 OA ATOM 9 C LIG 1 -3.111 -0.279 -1.323 0.00 0.00 +0.150 A ATOM 10 C LIG 1 -1.947 -0.649 -0.646 0.00 0.00 +0.056 A ATOM 11 C LIG 1 -0.912 0.272 -0.523 0.00 0.00 +0.092 A ATOM 12 C LIG 1 -1.049 1.545 -1.074 0.00 0.00 +0.018 A ENDROOT BRANCH 11 13 ATOM 13 N LIG 1 0.272 -0.081 0.156 0.00 0.00 -0.128 N ATOM 14 H LIG 1 0.376 -1.013 0.505 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 1.026 0.575 0.196 0.00 0.00 +0.000 HD ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 1314 REMARK Name = DCSD001481 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.124 -2.818 1.083 0.00 0.00 +0.029 A ATOM 2 N LIG 1 -0.774 -1.658 0.958 0.00 0.00 -0.296 NA ATOM 3 N LIG 1 0.151 -0.963 0.281 0.00 0.00 -0.219 N ATOM 4 H LIG 1 -0.001 -0.000 -0.000 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 1.287 -1.615 -0.003 0.00 0.00 -0.219 NA ATOM 6 N LIG 1 1.116 -2.824 0.516 0.00 0.00 -0.296 NA ENDROOT TORSDOF 0 ENDMDL MODEL 1315 REMARK Name = DCSD001482 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ALA A 1 -1.846 1.081 -0.398 0.00 0.00 +0.194 C ATOM 2 CB ALA A 1 -0.590 0.353 -0.854 0.00 0.00 +0.033 C ENDROOT BRANCH 1 3 ATOM 3 C ALA A 1 -1.575 2.377 0.385 0.00 0.00 +0.382 C ATOM 4 OXT ALA A 1 -2.058 3.419 -0.147 0.00 0.00 -0.244 OA ATOM 5 O ALA A 1 -0.910 2.262 1.451 0.00 0.00 -0.244 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 N ALA A 1 -2.682 0.184 0.368 0.00 0.00 -0.121 NA ATOM 7 H1 ALA A 1 -3.373 0.573 0.983 0.00 0.00 +0.000 HD ATOM 8 H2 ALA A 1 -2.699 -0.790 0.123 0.00 0.00 +0.000 HD ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 1316 REMARK Name = DCSD001483 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.657 -1.654 1.340 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.513 -2.154 2.492 0.00 0.00 +0.381 C ATOM 3 O LIG 1 3.758 -2.143 2.280 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 1.872 -2.529 3.514 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 0.901 -0.517 1.864 0.00 0.00 -0.261 NA ATOM 6 C LIG 1 1.751 0.671 1.938 0.00 0.00 +0.090 C ATOM 7 C LIG 1 -0.272 -0.255 1.031 0.00 0.00 +0.090 C ENDBRANCH 1 5 TORSDOF 2 ENDMDL MODEL 1317 REMARK Name = DCSD001484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.219 2.706 -0.082 0.00 0.00 -0.443 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.030 2.178 -0.488 0.00 0.00 +0.335 C ATOM 3 O LIG 1 -0.058 2.735 -0.394 0.00 0.00 -0.248 OA BRANCH 2 4 ATOM 4 C LIG 1 1.190 0.784 -1.078 0.00 0.00 +0.331 C ATOM 5 C LIG 1 1.781 -0.163 -0.045 0.00 0.00 +0.210 C BRANCH 4 6 ATOM 6 N LIG 1 -0.058 0.266 -1.576 0.00 0.00 -0.121 NA ATOM 7 H LIG 1 -0.727 0.903 -1.976 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -0.160 -0.727 -1.703 0.00 0.00 +0.000 HD ENDBRANCH 4 6 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 2.154 4.014 0.495 0.00 0.00 +0.244 C BRANCH 9 13 ATOM 10 C LIG 1 6.108 5.249 1.613 0.00 0.00 -0.003 A ATOM 11 C LIG 1 5.621 5.538 0.338 0.00 0.00 -0.003 A ATOM 12 C LIG 1 4.336 5.136 -0.025 0.00 0.00 -0.140 A ATOM 13 C LIG 1 3.537 4.446 0.886 0.00 0.00 +0.021 A ATOM 14 C LIG 1 4.024 4.157 2.161 0.00 0.00 -0.140 A ATOM 15 C LIG 1 5.309 4.559 2.524 0.00 0.00 -0.043 A ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1318 REMARK Name = DCSD001485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.147 0.317 0.091 0.00 0.00 +0.190 C ATOM 2 C LIG 1 0.898 -0.504 0.375 0.00 0.00 +0.033 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 2.342 0.456 -1.329 0.00 0.00 -0.121 NA ATOM 4 H LIG 1 2.886 1.229 -1.674 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 2.113 -0.316 -1.933 0.00 0.00 +0.000 HD ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 2.062 1.667 0.786 0.00 0.00 +0.335 C ATOM 7 O LIG 1 2.085 2.730 0.173 0.00 0.00 -0.248 OA BRANCH 6 8 ATOM 8 O LIG 1 1.951 1.545 2.139 0.00 0.00 -0.443 OA ATOM 9 C LIG 1 1.857 2.773 2.869 0.00 0.00 +0.256 C ENDBRANCH 6 8 ENDBRANCH 1 6 TORSDOF 3 ENDMDL MODEL 1319 REMARK Name = DCSD001486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.062 1.667 0.786 0.00 0.00 +0.334 C ATOM 2 O LIG 1 1.880 1.779 1.995 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.147 0.317 0.091 0.00 0.00 +0.190 C ATOM 4 C LIG 1 3.502 0.151 -0.579 0.00 0.00 +0.033 C BRANCH 3 5 ATOM 5 N LIG 1 1.902 -0.772 1.002 0.00 0.00 -0.121 NA ATOM 6 H LIG 1 1.249 -0.640 1.757 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 2.221 -1.695 0.758 0.00 0.00 +0.000 HD ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 O LIG 1 2.219 2.706 -0.082 0.00 0.00 -0.451 OA BRANCH 8 9 ATOM 9 C LIG 1 2.162 4.014 0.496 0.00 0.00 +0.169 C ATOM 10 C LIG 1 1.585 4.986 -0.521 0.00 0.00 +0.047 C ATOM 11 C LIG 1 3.556 4.425 0.945 0.00 0.00 +0.047 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1320 REMARK Name = DCSD001487 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.146 2.653 -1.441 0.00 0.00 +0.334 C ATOM 2 O LIG 1 2.032 3.626 -2.180 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.212 1.227 -1.967 0.00 0.00 +0.190 C ATOM 4 C LIG 1 1.057 0.406 -1.416 0.00 0.00 +0.033 C BRANCH 3 5 ATOM 5 N LIG 1 2.213 1.186 -3.407 0.00 0.00 -0.121 NA ATOM 6 H LIG 1 2.665 1.926 -3.917 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 1.949 0.333 -3.872 0.00 0.00 +0.000 HD ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 O LIG 1 2.219 2.706 -0.082 0.00 0.00 -0.455 OA BRANCH 8 9 ATOM 9 C LIG 1 2.154 4.014 0.495 0.00 0.00 +0.136 C ATOM 10 C LIG 1 3.331 4.836 -0.029 0.00 0.00 +0.044 C ATOM 11 C LIG 1 2.244 3.854 2.011 0.00 0.00 +0.044 C ATOM 12 C LIG 1 0.824 4.654 0.100 0.00 0.00 +0.044 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1321 REMARK Name = DCSD001488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -3.616 -0.656 -0.209 0.00 0.00 +0.242 C ATOM 2 O UNK A 0 -3.862 -0.758 -1.405 0.00 0.00 -0.273 OA ATOM 3 N ALA A 1 -2.682 0.184 0.368 0.00 0.00 -0.196 N ATOM 4 H ALA A 1 -2.578 0.170 1.378 0.00 0.00 +0.000 HD ATOM 5 C UNK A 0 -4.366 -1.496 0.771 0.00 0.00 +0.096 C ENDROOT BRANCH 3 6 ATOM 6 CA ALA A 1 -1.846 1.081 -0.398 0.00 0.00 +0.198 C ATOM 7 CB ALA A 1 -0.590 0.353 -0.854 0.00 0.00 +0.036 C BRANCH 6 8 ATOM 8 C ALA A 1 -1.575 2.377 0.385 0.00 0.00 +0.384 C ATOM 9 OXT ALA A 1 -2.461 2.666 1.242 0.00 0.00 -0.244 OA ATOM 10 O ALA A 1 -0.518 3.001 0.090 0.00 0.00 -0.244 OA ENDBRANCH 6 8 ENDBRANCH 3 6 TORSDOF 2 ENDMDL MODEL 1322 REMARK Name = DCSD001489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.297 0.969 0.416 0.00 0.00 +0.049 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.193 0.748 1.644 0.00 0.00 +0.032 C BRANCH 2 3 ATOM 3 C LIG 1 -0.484 -0.071 2.732 0.00 0.00 +0.171 C BRANCH 3 4 ATOM 4 C LIG 1 -0.488 -1.563 2.427 0.00 0.00 +0.278 C ATOM 5 O LIG 1 -1.354 -2.113 1.749 0.00 0.00 -0.270 OA ATOM 6 N LIG 1 0.560 -2.239 3.014 0.00 0.00 -0.086 N ATOM 7 H LIG 1 0.694 -3.239 2.904 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 1.223 -1.717 3.577 0.00 0.00 +0.000 HD ENDBRANCH 3 4 BRANCH 3 9 ATOM 9 N LIG 1 -1.202 0.076 3.999 0.00 0.00 -0.123 NA ATOM 10 H LIG 1 -1.093 -0.640 4.682 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -1.599 0.964 4.209 0.00 0.00 +0.000 HD ENDBRANCH 3 9 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 -0.995 1.766 -0.684 0.00 0.00 +0.221 C BRANCH 12 13 ATOM 13 N LIG 1 -1.383 3.071 -0.204 0.00 0.00 -0.086 N ATOM 14 H LIG 1 -1.179 3.353 0.762 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 -2.044 4.016 -1.008 0.00 0.00 +0.535 C ATOM 16 N LIG 1 -2.352 3.707 -2.329 0.00 0.00 +0.135 N ATOM 17 H LIG 1 -2.107 2.806 -2.730 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -2.831 4.375 -2.928 0.00 0.00 +0.000 HD BRANCH 15 19 ATOM 19 N LIG 1 -2.399 5.262 -0.502 0.00 0.00 +0.135 N ATOM 20 H LIG 1 -2.879 5.956 -1.069 0.00 0.00 +0.000 HD ATOM 21 H LIG 1 -2.188 5.515 0.461 0.00 0.00 +0.000 HD ENDBRANCH 15 19 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 8 ENDMDL MODEL 1323 REMARK Name = DCSD001490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.028 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.136 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.077 A ATOM 4 CL LIG 1 4.134 -2.377 2.940 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.024 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.065 A ATOM 7 CL LIG 1 -0.553 0.214 2.826 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.092 A ENDROOT BRANCH 2 9 ATOM 9 S LIG 1 4.249 -2.337 -0.292 0.00 0.00 +0.094 S ATOM 10 O LIG 1 5.420 -2.364 0.570 0.00 0.00 -0.150 OA ATOM 11 O LIG 1 4.314 -1.684 -1.589 0.00 0.00 -0.150 OA BRANCH 9 12 ATOM 12 N LIG 1 3.680 -3.933 -0.501 0.00 0.00 +0.039 NA ATOM 13 H LIG 1 4.138 -4.681 0.034 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 3.383 -4.218 -1.442 0.00 0.00 +0.000 HD ENDBRANCH 9 12 ENDBRANCH 2 9 BRANCH 8 15 ATOM 15 C LIG 1 -0.269 0.157 -0.236 0.00 0.00 +0.389 C ATOM 16 O LIG 1 -0.173 1.404 -0.537 0.00 0.00 -0.240 OA ATOM 17 O LIG 1 -1.264 -0.572 -0.601 0.00 0.00 -0.240 OA ENDBRANCH 8 15 TORSDOF 3 ENDMDL MODEL 1324 REMARK Name = DCSD001491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.404 -1.749 1.190 0.00 0.00 +0.020 A ATOM 2 C LIG 1 1.175 -2.907 1.312 0.00 0.00 +0.070 A ATOM 3 N LIG 1 0.973 -3.759 2.413 0.00 0.00 -0.179 N ATOM 4 H LIG 1 0.189 -3.567 3.030 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.781 -4.841 2.705 0.00 0.00 +0.246 C ATOM 6 O LIG 1 1.550 -5.619 3.631 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 3.050 -4.950 1.884 0.00 0.00 +0.092 C ATOM 8 C LIG 1 2.853 -4.545 0.431 0.00 0.00 +0.037 C ATOM 9 C LIG 1 2.122 -3.237 0.334 0.00 0.00 -0.003 A ATOM 10 C LIG 1 2.294 -2.392 -0.767 0.00 0.00 +0.039 A ATOM 11 C LIG 1 1.538 -1.224 -0.880 0.00 0.00 +0.196 A ATOM 12 C LIG 1 0.593 -0.905 0.095 0.00 0.00 +0.043 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 1.713 -0.402 -1.950 0.00 0.00 -0.287 OA ATOM 14 H LIG 1 2.400 -0.755 -2.537 0.00 0.00 +0.000 HD ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 1325 REMARK Name = DCSD001492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.704 0.503 0.137 0.00 0.00 +0.009 C ATOM 2 CA LIG 1 0.993 0.495 -1.017 0.00 0.00 +0.132 C ATOM 3 N LIG 1 -0.375 0.604 -0.976 0.00 0.00 -0.248 N ATOM 4 C LIG 1 -1.249 0.232 0.147 0.00 0.00 +0.175 C ATOM 5 S LIG 1 -0.707 1.008 1.724 0.00 0.00 -0.120 S ATOM 6 CA LIG 1 -2.299 0.903 -0.617 0.00 0.00 +0.191 C ATOM 7 N LIG 1 -3.678 0.489 -0.714 0.00 0.00 -0.121 NA ATOM 8 C LIG 1 -1.395 0.961 -1.772 0.00 0.00 +0.249 C ATOM 9 O LIG 1 -1.570 1.283 -2.917 0.00 0.00 -0.273 OA ATOM 10 C LIG 1 0.902 0.746 1.286 0.00 0.00 +0.086 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 5.841 0.227 0.355 0.00 0.00 +0.031 C ATOM 12 C LIG 1 4.314 0.329 0.274 0.00 0.00 -0.026 C ATOM 13 C LIG 1 3.118 0.409 0.211 0.00 0.00 -0.006 C ENDBRANCH 1 13 BRANCH 2 14 ATOM 14 C LIG 1 1.707 0.475 -2.363 0.00 0.00 +0.401 C ATOM 15 OXT LIG 1 1.962 1.612 -2.840 0.00 0.00 -0.239 OA ATOM 16 O LIG 1 1.946 -0.675 -2.815 0.00 0.00 -0.239 OA ENDBRANCH 2 14 TORSDOF 2 ENDMDL MODEL 1326 REMARK Name = DCSD001493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.833 -1.765 -4.653 0.00 0.00 -0.219 N ATOM 2 N LIG 1 -2.076 -2.959 -5.148 0.00 0.00 -0.043 NA ATOM 3 N LIG 1 -2.152 -2.790 -6.553 0.00 0.00 -0.023 NA ATOM 4 N LIG 1 -1.965 -1.588 -6.887 0.00 0.00 -0.113 NA ATOM 5 C LIG 1 -1.739 -0.774 -5.691 0.00 0.00 +0.161 C ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -1.610 -2.672 -0.497 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -0.315 -2.309 -1.221 0.00 0.00 +0.002 C ATOM 8 C LIG 1 -0.477 -2.390 -2.737 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.651 -1.541 -3.216 0.00 0.00 +0.108 C ATOM 10 C LIG 1 -2.948 -1.907 -2.498 0.00 0.00 +0.025 C ATOM 11 C LIG 1 -2.785 -1.827 -0.983 0.00 0.00 +0.002 C ENDBRANCH 1 9 BRANCH 5 12 ATOM 12 C LIG 1 -2.829 0.269 -5.556 0.00 0.00 +0.067 C BRANCH 12 13 ATOM 13 C LIG 1 -2.788 1.279 -6.707 0.00 0.00 +0.009 C BRANCH 13 14 ATOM 14 C LIG 1 -3.868 2.362 -6.614 0.00 0.00 +0.018 C BRANCH 14 15 ATOM 15 C LIG 1 -3.903 3.366 -7.763 0.00 0.00 +0.095 C ATOM 16 CL LIG 1 -2.366 4.244 -7.933 0.00 0.00 -0.114 Cl ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 5 ENDMDL MODEL 1327 REMARK Name = DCSD001494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.730 -0.164 1.069 0.00 0.00 +0.021 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -4.970 -0.758 0.408 0.00 0.00 +0.072 C BRANCH 2 6 ATOM 3 N LIG 1 -8.624 -1.492 2.417 0.00 0.00 -0.304 N ATOM 4 C LIG 1 -8.634 -0.562 1.281 0.00 0.00 +0.108 C ATOM 5 C LIG 1 -7.378 -0.745 0.426 0.00 0.00 +0.094 C ATOM 6 N LIG 1 -6.164 -0.636 1.244 0.00 0.00 -0.270 NA ATOM 7 C LIG 1 -6.170 -1.669 2.287 0.00 0.00 +0.094 C ATOM 8 C LIG 1 -7.387 -1.518 3.204 0.00 0.00 +0.108 C BRANCH 3 15 ATOM 9 C LIG 1 -11.474 -1.264 4.737 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -12.266 -2.330 4.309 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -11.846 -3.127 3.244 0.00 0.00 +0.069 A ATOM 12 CL LIG 1 -12.879 -4.430 2.766 0.00 0.00 -0.081 Cl ATOM 13 C LIG 1 -10.636 -2.858 2.606 0.00 0.00 +0.082 A ATOM 14 CL LIG 1 -10.097 -3.838 1.277 0.00 0.00 -0.080 Cl ATOM 15 C LIG 1 -9.844 -1.792 3.033 0.00 0.00 +0.059 A ATOM 16 C LIG 1 -10.263 -0.995 4.098 0.00 0.00 +0.015 A ENDBRANCH 3 15 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -2.487 -0.274 0.185 0.00 0.00 +0.049 C BRANCH 17 18 ATOM 18 C LIG 1 -1.254 0.289 0.880 0.00 0.00 +0.205 C BRANCH 18 19 ATOM 19 O LIG 1 -0.130 0.144 0.015 0.00 0.00 -0.475 OA BRANCH 19 20 ATOM 20 C LIG 1 1.090 0.000 0.602 0.00 0.00 +0.140 A ATOM 21 C LIG 1 2.089 -0.732 -0.038 0.00 0.00 +0.053 A ATOM 22 C LIG 1 3.336 -0.884 0.573 0.00 0.00 +0.072 A ATOM 23 N LIG 1 4.342 -1.616 -0.082 0.00 0.00 -0.179 N ATOM 24 H LIG 1 4.171 -1.915 -1.038 0.00 0.00 +0.000 HD ATOM 25 C LIG 1 5.550 -1.952 0.499 0.00 0.00 +0.246 C ATOM 26 O LIG 1 6.449 -2.530 -0.111 0.00 0.00 -0.273 OA ATOM 27 C LIG 1 5.662 -1.669 1.984 0.00 0.00 +0.092 C ATOM 28 C LIG 1 4.978 -0.373 2.395 0.00 0.00 +0.037 C ATOM 29 C LIG 1 3.595 -0.291 1.815 0.00 0.00 -0.006 A ATOM 30 C LIG 1 2.591 0.453 2.443 0.00 0.00 +0.000 A ATOM 31 C LIG 1 1.339 0.589 1.842 0.00 0.00 +0.037 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 7 ENDMDL MODEL 1328 REMARK Name = DCSD001495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.088 1.183 -0.957 0.00 0.00 +0.135 C ATOM 2 O LIG 1 -1.102 0.603 -0.420 0.00 0.00 -0.336 OA ATOM 3 C LIG 1 -0.891 -0.123 0.798 0.00 0.00 +0.187 C ATOM 4 O LIG 1 0.140 -1.115 0.700 0.00 0.00 -0.336 OA ATOM 5 C LIG 1 1.382 -0.608 0.211 0.00 0.00 +0.131 C ATOM 6 C LIG 1 -0.657 0.820 1.985 0.00 0.00 +0.061 C ATOM 7 C LIG 1 -2.188 -0.899 1.045 0.00 0.00 +0.061 C ATOM 8 C LIG 1 1.156 0.103 -1.122 0.00 0.00 +0.061 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -0.266 1.819 -2.295 0.00 0.00 +0.135 C BRANCH 9 10 ATOM 10 C LIG 1 -0.915 3.075 -1.938 0.00 0.00 +0.076 C ATOM 11 N LIG 1 -1.435 4.080 -1.682 0.00 0.00 -0.196 NA ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 12 ATOM 12 C LIG 1 2.337 -1.783 0.055 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 2.921 -2.217 1.377 0.00 0.00 +0.319 C ATOM 14 O LIG 1 2.683 -1.698 2.460 0.00 0.00 -0.250 OA BRANCH 13 15 ATOM 15 O LIG 1 3.754 -3.278 1.163 0.00 0.00 -0.456 OA BRANCH 15 16 ATOM 16 C LIG 1 4.390 -3.807 2.331 0.00 0.00 +0.136 C ATOM 17 C LIG 1 5.245 -2.708 2.959 0.00 0.00 +0.044 C ATOM 18 C LIG 1 5.263 -4.979 1.887 0.00 0.00 +0.044 C ATOM 19 C LIG 1 3.309 -4.280 3.302 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 6 ENDMDL MODEL 1329 REMARK Name = DCSD001496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.785 -4.764 -1.630 0.00 0.00 +0.021 C ATOM 2 C LIG 1 0.452 -4.893 -0.760 0.00 0.00 +0.060 C ATOM 3 N LIG 1 0.620 -3.482 -0.270 0.00 0.00 -0.330 N ATOM 4 C LIG 1 -0.334 -2.764 -0.765 0.00 0.00 +0.041 C ATOM 5 C LIG 1 -1.252 -3.502 -1.648 0.00 0.00 +0.068 C ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 0.268 -5.838 0.379 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -0.995 -6.009 0.945 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -1.168 -6.894 2.009 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -0.078 -7.607 2.508 0.00 0.00 +0.140 A ATOM 10 F LIG 1 -0.244 -8.458 3.529 0.00 0.00 -0.204 F ATOM 11 C LIG 1 1.186 -7.435 1.942 0.00 0.00 +0.030 A ATOM 12 C LIG 1 1.358 -6.551 0.877 0.00 0.00 +0.004 A ENDBRANCH 2 6 BRANCH 1 16 ATOM 13 C LIG 1 -2.325 -8.070 -3.789 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.008 -7.656 -3.992 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -0.502 -6.568 -3.281 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -1.312 -5.894 -2.367 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -2.628 -6.308 -2.164 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -3.135 -7.396 -2.875 0.00 0.00 +0.000 A ENDBRANCH 1 16 BRANCH 5 19 ATOM 19 C LIG 1 -2.399 -3.010 -2.394 0.00 0.00 +0.270 C ATOM 20 O LIG 1 -3.527 -3.023 -1.885 0.00 0.00 -0.268 OA ATOM 21 N LIG 1 -2.059 -2.559 -3.668 0.00 0.00 -0.175 N ATOM 22 H LIG 1 -1.078 -2.621 -3.932 0.00 0.00 +0.000 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.913 -2.019 -4.661 0.00 0.00 +0.074 A ATOM 24 C LIG 1 -4.278 -1.887 -4.410 0.00 0.00 +0.017 A ATOM 25 C LIG 1 -5.118 -1.354 -5.388 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -4.593 -0.954 -6.617 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.227 -1.086 -6.867 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -2.387 -1.618 -5.889 0.00 0.00 +0.017 A ENDBRANCH 21 23 ENDBRANCH 5 19 BRANCH 4 29 ATOM 29 C LIG 1 -0.437 -1.308 -0.453 0.00 0.00 +0.038 C ATOM 30 C LIG 1 -1.757 -0.990 0.249 0.00 0.00 +0.006 C ATOM 31 C LIG 1 -0.289 -0.476 -1.726 0.00 0.00 +0.006 C ENDBRANCH 4 29 BRANCH 3 32 ATOM 32 C LIG 1 1.746 -3.084 0.575 0.00 0.00 +0.108 C BRANCH 32 33 ATOM 33 C LIG 1 2.926 -2.696 -0.302 0.00 0.00 +0.054 C BRANCH 33 34 ATOM 34 C LIG 1 4.150 -2.299 0.512 0.00 0.00 +0.122 C ATOM 35 O LIG 1 3.784 -1.196 1.343 0.00 0.00 -0.337 OA ATOM 36 C LIG 1 4.877 -0.652 2.094 0.00 0.00 +0.187 C ATOM 37 O LIG 1 6.009 -0.303 1.285 0.00 0.00 -0.336 OA ATOM 38 C LIG 1 6.469 -1.368 0.452 0.00 0.00 +0.131 C ATOM 39 C LIG 1 4.430 0.521 2.975 0.00 0.00 +0.061 C ATOM 40 C LIG 1 5.356 -1.786 3.005 0.00 0.00 +0.061 C ATOM 41 C LIG 1 5.311 -1.894 -0.395 0.00 0.00 +0.060 C BRANCH 38 42 ATOM 42 C LIG 1 7.590 -0.824 -0.423 0.00 0.00 +0.139 C BRANCH 42 43 ATOM 43 C LIG 1 8.894 -0.717 0.331 0.00 0.00 +0.319 C ATOM 44 O LIG 1 9.058 -1.013 1.506 0.00 0.00 -0.250 OA BRANCH 43 45 ATOM 45 O LIG 1 9.852 -0.236 -0.516 0.00 0.00 -0.456 OA BRANCH 45 46 ATOM 46 C LIG 1 11.155 -0.076 0.056 0.00 0.00 +0.136 C ATOM 47 C LIG 1 11.060 0.919 1.211 0.00 0.00 +0.044 C ATOM 48 C LIG 1 12.075 0.458 -1.040 0.00 0.00 +0.044 C ATOM 49 C LIG 1 11.640 -1.438 0.549 0.00 0.00 +0.044 C ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 3 32 TORSDOF 12 ENDMDL MODEL 1330 REMARK Name = DCSD001497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.705 0.149 -0.525 0.00 0.00 -0.057 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.201 -0.148 -0.711 0.00 0.00 +0.253 C ATOM 3 O LIG 1 2.615 -1.281 -0.940 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 2.967 1.009 -0.595 0.00 0.00 -0.179 N ATOM 5 H LIG 1 2.455 1.868 -0.408 0.00 0.00 +0.140 HD BRANCH 4 6 ATOM 6 C LIG 1 4.372 1.130 -0.705 0.00 0.00 +0.073 A ATOM 7 C LIG 1 5.152 0.002 -0.960 0.00 0.00 +0.017 A ATOM 8 C LIG 1 6.537 0.123 -1.068 0.00 0.00 +0.001 A ATOM 9 C LIG 1 7.143 1.371 -0.922 0.00 0.00 +0.000 A ATOM 10 C LIG 1 6.363 2.499 -0.668 0.00 0.00 +0.001 A ATOM 11 C LIG 1 4.977 2.378 -0.559 0.00 0.00 +0.017 A ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 -0.063 -0.968 0.198 0.00 0.00 +0.159 C ATOM 13 O LIG 1 0.210 -2.158 0.040 0.00 0.00 -0.296 OA BRANCH 12 14 ATOM 14 C LIG 1 -1.193 -0.529 1.128 0.00 0.00 +0.058 C ATOM 15 C LIG 1 -2.311 -1.567 1.149 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -0.635 -0.292 2.526 0.00 0.00 +0.008 C ENDBRANCH 12 14 ENDBRANCH 1 12 BRANCH 1 17 ATOM 17 C LIG 1 -0.029 0.492 -1.851 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 18 C LIG 1 1.079 -1.976 -5.205 0.00 0.00 +0.000 A ATOM 19 C LIG 1 1.609 -0.692 -5.078 0.00 0.00 -0.000 A ATOM 20 C LIG 1 1.250 0.106 -3.992 0.00 0.00 -0.004 A ATOM 21 C LIG 1 0.361 -0.379 -3.033 0.00 0.00 -0.014 A ATOM 22 C LIG 1 -0.170 -1.662 -3.160 0.00 0.00 +0.026 A ATOM 23 C LIG 1 0.189 -2.461 -4.246 0.00 0.00 +0.002 A ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 -0.001 1.976 -2.193 0.00 0.00 +0.242 C ATOM 25 O LIG 1 0.607 2.834 -1.561 0.00 0.00 -0.288 OA ENDBRANCH 17 24 ENDBRANCH 1 17 TORSDOF 7 ENDMDL MODEL 1331 REMARK Name = DCSD001498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB LIG 1 1.704 0.502 0.136 0.00 0.00 +0.009 C ATOM 2 CA LIG 1 0.859 -0.555 0.213 0.00 0.00 +0.132 C ATOM 3 N LIG 1 -0.495 -0.354 0.116 0.00 0.00 -0.248 N ATOM 4 C LIG 1 -1.221 0.885 0.436 0.00 0.00 +0.177 C ATOM 5 S LIG 1 -0.506 2.343 -0.429 0.00 0.00 -0.120 S ATOM 6 CA LIG 1 -2.367 0.221 -0.181 0.00 0.00 +0.194 C ATOM 7 C LIG 1 -1.610 -1.037 -0.186 0.00 0.00 +0.252 C ATOM 8 O LIG 1 -1.921 -2.170 -0.446 0.00 0.00 -0.273 OA ATOM 9 CG2 LIG 1 1.043 1.726 -0.161 0.00 0.00 +0.086 C ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 -3.606 0.271 0.309 0.00 0.00 -0.190 NA ATOM 11 C LIG 1 -4.575 0.029 -0.581 0.00 0.00 +0.288 C ATOM 12 O LIG 1 -4.537 -0.238 -1.776 0.00 0.00 -0.267 OA BRANCH 11 13 ATOM 13 C LIG 1 -5.941 0.105 0.050 0.00 0.00 +0.197 C ATOM 14 N LIG 1 -6.484 1.278 0.042 0.00 0.00 -0.023 NA ATOM 15 O LIG 1 -5.750 2.269 -0.555 0.00 0.00 -0.143 OA BRANCH 13 16 ATOM 16 C LIG 1 -6.424 -1.188 0.594 0.00 0.00 +0.115 C ATOM 17 N LIG 1 -5.678 -2.353 0.522 0.00 0.00 -0.220 NA ATOM 18 C LIG 1 -6.359 -3.318 1.079 0.00 0.00 +0.201 C ATOM 19 S LIG 1 -7.939 -2.890 1.727 0.00 0.00 -0.048 S ATOM 20 N LIG 1 -5.840 -4.664 1.159 0.00 0.00 -0.100 NA ATOM 21 C LIG 1 -7.565 -1.360 1.178 0.00 0.00 +0.059 C ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 6 10 BRANCH 2 22 ATOM 22 C LIG 1 1.405 -1.975 0.297 0.00 0.00 +0.401 C ATOM 23 OXT LIG 1 1.580 -2.538 -0.815 0.00 0.00 -0.239 OA ATOM 24 O LIG 1 1.606 -2.392 1.468 0.00 0.00 -0.239 OA ENDBRANCH 2 22 BRANCH 1 26 ATOM 25 CD1 LIG 1 4.446 0.322 0.284 0.00 0.00 -0.000 C ATOM 26 CG1 LIG 1 3.118 0.409 0.212 0.00 0.00 -0.002 C ENDBRANCH 1 26 TORSDOF 5 ENDMDL MODEL 1332 REMARK Name = DCSD001499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -8.361 -2.748 0.345 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -7.136 -2.703 -0.320 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -7.131 -2.674 -1.815 0.00 0.00 +0.033 C ATOM 4 C LIG 1 -5.946 -2.687 0.408 0.00 0.00 +0.139 A ATOM 5 C LIG 1 -5.982 -2.714 1.802 0.00 0.00 +0.305 A ATOM 6 C LIG 1 -7.207 -2.759 2.468 0.00 0.00 +0.083 A ATOM 7 C LIG 1 -8.396 -2.775 1.740 0.00 0.00 +0.082 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 -4.707 -2.642 -0.275 0.00 0.00 -0.173 N ATOM 9 H LIG 1 -4.073 -3.420 -0.107 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -4.256 -1.657 -1.149 0.00 0.00 +0.246 C ATOM 11 O LIG 1 -4.856 -0.651 -1.510 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -2.862 -1.998 -1.664 0.00 0.00 +0.087 C BRANCH 12 13 ATOM 13 C LIG 1 -2.291 -0.965 -2.633 0.00 0.00 +0.010 C ATOM 14 C LIG 1 -0.900 -1.335 -3.128 0.00 0.00 +0.001 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 4 8 BRANCH 5 15 ATOM 15 N LIG 1 -4.785 -2.698 2.572 0.00 0.00 +0.082 N ATOM 16 O LIG 1 -4.305 -1.594 2.920 0.00 0.00 +0.042 OA ATOM 17 O LIG 1 -4.248 -3.788 2.878 0.00 0.00 -0.576 OA ENDBRANCH 5 15 BRANCH 7 18 ATOM 18 C LIG 1 -9.674 -2.823 2.433 0.00 0.00 +0.342 C ATOM 19 O LIG 1 -10.725 -2.333 2.000 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 O LIG 1 -9.573 -3.481 3.628 0.00 0.00 -0.441 OA ATOM 21 C LIG 1 -10.769 -3.596 4.407 0.00 0.00 +0.256 C ENDBRANCH 18 20 ENDBRANCH 7 18 TORSDOF 6 ENDMDL MODEL 1333 REMARK Name = DCSD001500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.019 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.104 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.082 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.939 -2.258 2.712 0.00 0.00 -0.127 N ATOM 8 H LIG 1 3.886 -2.316 3.708 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.674 -2.701 2.202 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 N LIG 1 1.736 -1.089 4.087 0.00 0.00 -0.234 N ATOM 11 H LIG 1 2.608 -1.075 4.579 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.502 -1.115 4.806 0.00 0.00 +0.136 C ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 1334 REMARK Name = DCSD001501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.013 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 -0.174 -0.017 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.115 C BRANCH 9 10 ATOM 10 C LIG 1 3.878 -3.713 -0.447 0.00 0.00 +0.265 C ATOM 11 O LIG 1 2.847 -4.334 -0.207 0.00 0.00 -0.271 OA ATOM 12 N LIG 1 4.983 -4.273 -1.053 0.00 0.00 -0.087 N ATOM 13 H LIG 1 4.987 -5.249 -1.330 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 5.804 -3.701 -1.224 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 1335 REMARK Name = DCSD001502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.959 -1.475 1.617 0.00 0.00 +0.135 C ATOM 2 N LIG 1 1.546 -2.392 0.620 0.00 0.00 -0.199 NA ATOM 3 H LIG 1 2.388 -1.966 0.229 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.620 -2.706 -0.474 0.00 0.00 +0.176 C ATOM 5 C LIG 1 0.372 -1.477 -1.355 0.00 0.00 +0.056 C ATOM 6 C LIG 1 0.021 -0.318 -0.512 0.00 0.00 -0.004 C ATOM 7 C LIG 1 -0.590 0.855 -0.701 0.00 0.00 +0.015 C ATOM 8 C LIG 1 -0.621 1.491 0.485 0.00 0.00 +0.081 C ATOM 9 N LIG 1 -0.067 0.807 1.532 0.00 0.00 -0.248 NA ATOM 10 C LIG 1 -1.219 2.797 0.623 0.00 0.00 +0.019 C ATOM 11 C LIG 1 -1.749 3.375 -0.474 0.00 0.00 +0.002 C ATOM 12 C LIG 1 -1.715 2.689 -1.764 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.155 1.468 -1.880 0.00 0.00 +0.001 C ATOM 14 C LIG 1 0.327 -0.287 0.933 0.00 0.00 +0.075 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 1.808 -1.360 3.994 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.998 -1.048 2.636 0.00 0.00 +0.002 A ATOM 17 C LIG 1 3.133 -0.351 2.217 0.00 0.00 +0.038 A ATOM 18 C LIG 1 4.051 0.016 3.181 0.00 0.00 +0.176 A ATOM 19 O LIG 1 5.209 0.695 2.963 0.00 0.00 -0.435 OA ATOM 20 C LIG 1 5.732 0.785 4.304 0.00 0.00 +0.429 C ATOM 21 O LIG 1 4.885 0.162 5.291 0.00 0.00 -0.435 OA ATOM 22 C LIG 1 3.865 -0.289 4.510 0.00 0.00 +0.176 A ATOM 23 C LIG 1 2.753 -0.977 4.949 0.00 0.00 +0.040 A ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 1.273 -3.780 -1.286 0.00 0.00 +0.333 C ATOM 25 O LIG 1 2.379 -4.245 -1.045 0.00 0.00 -0.248 OA BRANCH 24 26 ATOM 26 O LIG 1 0.448 -4.143 -2.310 0.00 0.00 -0.443 OA ATOM 27 C LIG 1 0.952 -5.168 -3.171 0.00 0.00 +0.256 C ENDBRANCH 24 26 ENDBRANCH 4 24 TORSDOF 3 ENDMDL MODEL 1336 REMARK Name = DCSD001503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.907 -0.806 -0.151 0.00 0.00 +0.085 A ATOM 2 N LIG 1 3.812 -1.742 0.204 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 4.447 -1.504 1.368 0.00 0.00 +0.239 A ATOM 4 N LIG 1 4.269 -0.450 2.187 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 3.350 0.446 1.770 0.00 0.00 +0.063 A ATOM 6 C LIG 1 2.632 0.319 0.599 0.00 0.00 +0.031 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 2.780 -0.620 -2.603 0.00 0.00 +0.004 A ATOM 8 C LIG 1 2.241 -1.090 -1.405 0.00 0.00 +0.018 A ATOM 9 C LIG 1 1.061 -1.833 -1.415 0.00 0.00 +0.004 A ATOM 10 C LIG 1 0.419 -2.107 -2.623 0.00 0.00 +0.030 A ATOM 11 C LIG 1 0.958 -1.637 -3.821 0.00 0.00 +0.140 A ATOM 12 F LIG 1 0.342 -1.899 -4.981 0.00 0.00 -0.204 F ATOM 13 C LIG 1 2.138 -0.894 -3.811 0.00 0.00 +0.030 A ENDBRANCH 1 8 BRANCH 5 14 ATOM 14 C LIG 1 3.150 1.620 2.673 0.00 0.00 +0.040 C ATOM 15 C LIG 1 2.627 1.209 4.061 0.00 0.00 +0.006 C ATOM 16 C LIG 1 4.425 2.469 2.822 0.00 0.00 +0.006 C ENDBRANCH 5 14 BRANCH 3 17 ATOM 17 N LIG 1 5.414 -2.471 1.775 0.00 0.00 -0.161 N ATOM 18 C LIG 1 6.567 -1.992 2.590 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 19 S LIG 1 4.858 -4.083 2.055 0.00 0.00 +0.061 S ATOM 20 O LIG 1 3.630 -4.317 1.318 0.00 0.00 -0.154 OA ATOM 21 O LIG 1 5.970 -5.007 1.930 0.00 0.00 -0.154 OA ATOM 22 C LIG 1 4.437 -4.014 3.784 0.00 0.00 +0.200 C ENDBRANCH 17 19 ENDBRANCH 3 17 BRANCH 6 23 ATOM 23 C LIG 1 1.666 1.297 0.199 0.00 0.00 +0.001 C ATOM 24 C LIG 1 0.377 1.275 0.575 0.00 0.00 +0.006 C BRANCH 24 25 ATOM 25 C LIG 1 -0.616 2.328 0.160 0.00 0.00 +0.177 C BRANCH 25 26 ATOM 26 O LIG 1 -1.634 1.700 -0.623 0.00 0.00 -0.218 OA ATOM 27 H LIG 1 -2.255 2.400 -0.873 0.00 0.00 +0.000 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -1.303 3.001 1.359 0.00 0.00 +0.071 C BRANCH 28 29 ATOM 29 C LIG 1 -0.349 3.789 2.266 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 O LIG 1 0.388 4.721 1.479 0.00 0.00 -0.222 OA ATOM 31 H LIG 1 -0.256 5.353 1.123 0.00 0.00 +0.000 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -1.071 4.522 3.399 0.00 0.00 +0.142 C BRANCH 32 33 ATOM 33 C LIG 1 -0.149 4.913 4.531 0.00 0.00 +0.319 C ATOM 34 O LIG 1 0.128 4.178 5.470 0.00 0.00 -0.250 OA BRANCH 33 35 ATOM 35 O LIG 1 0.326 6.176 4.330 0.00 0.00 -0.456 OA BRANCH 35 36 ATOM 36 C LIG 1 1.232 6.659 5.327 0.00 0.00 +0.136 C ATOM 37 C LIG 1 0.509 6.679 6.673 0.00 0.00 +0.044 C ATOM 38 C LIG 1 1.653 8.070 4.922 0.00 0.00 +0.044 C ATOM 39 C LIG 1 2.444 5.729 5.374 0.00 0.00 +0.044 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 6 23 TORSDOF 14 ENDMDL MODEL 1337 REMARK Name = DCSD001504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 1.421 0.226 0.00 0.00 +0.028 C ATOM 2 C LIG 1 1.073 0.438 -0.517 0.00 0.00 +0.053 C ATOM 3 C LIG 1 1.026 -0.940 0.178 0.00 0.00 +0.075 C ATOM 4 N LIG 1 -0.341 -1.477 0.248 0.00 0.00 -0.271 NA ATOM 5 C LIG 1 -0.337 -2.811 0.850 0.00 0.00 +0.090 C ATOM 6 C LIG 1 -1.222 -0.577 1.003 0.00 0.00 +0.072 C ATOM 7 C LIG 1 -1.279 0.814 0.363 0.00 0.00 +0.022 C ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 1.210 3.698 0.048 0.00 0.00 -0.002 A ATOM 9 C LIG 1 0.185 2.833 -0.336 0.00 0.00 -0.022 A ATOM 10 C LIG 1 -0.792 3.264 -1.234 0.00 0.00 -0.002 A ATOM 11 C LIG 1 -0.743 4.560 -1.748 0.00 0.00 +0.029 A ATOM 12 C LIG 1 0.282 5.424 -1.365 0.00 0.00 +0.140 A ATOM 13 F LIG 1 0.328 6.669 -1.857 0.00 0.00 -0.204 F ATOM 14 C LIG 1 1.259 4.993 -0.467 0.00 0.00 +0.029 A ENDBRANCH 1 9 BRANCH 2 15 ATOM 15 C LIG 1 0.764 0.299 -2.015 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 1.740 -0.544 -2.589 0.00 0.00 -0.220 OA ATOM 17 H LIG 1 1.533 -0.623 -3.537 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 2 15 TORSDOF 3 ENDMDL MODEL 1338 REMARK Name = DCSD001505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.914 -2.247 2.723 0.00 0.00 +0.000 N ATOM 8 C LIG 1 4.306 -1.818 4.038 0.00 0.00 +0.000 C ATOM 9 O LIG 1 4.718 -2.580 4.917 0.00 0.00 +0.000 OA ATOM 10 C LIG 1 4.245 -0.342 4.355 0.00 0.00 +0.000 C BRANCH 7 11 ATOM 11 C LIG 1 4.589 -3.448 2.140 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.856 -4.699 2.488 0.00 0.00 +0.000 C ENDBRANCH 7 11 ENDBRANCH 3 7 BRANCH 5 13 ATOM 13 C LIG 1 -0.361 0.114 2.656 0.00 0.00 +0.000 C ATOM 14 O LIG 1 -1.295 0.648 2.023 0.00 0.00 +0.000 OA BRANCH 13 15 ATOM 15 C LIG 1 -0.409 0.091 4.200 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 -1.654 0.799 4.799 0.00 0.00 +0.000 C ATOM 17 O LIG 1 -1.483 0.827 6.112 0.00 0.00 -1.000 OA ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 5 13 TORSDOF 5 ENDMDL MODEL 1339 REMARK Name = DCSD001506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.269 -0.308 0.374 0.00 0.00 +0.263 C ATOM 2 O LIG 1 -1.015 -0.708 1.256 0.00 0.00 -0.283 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.639 -1.374 -0.177 0.00 0.00 +0.423 C ATOM 4 O LIG 1 1.427 -0.999 -1.093 0.00 0.00 -0.237 OA ATOM 5 O LIG 1 0.517 -2.526 0.333 0.00 0.00 -0.237 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 -0.187 1.087 -0.178 0.00 0.00 +0.143 C ATOM 7 BR LIG 1 -1.428 2.235 0.769 0.00 0.00 -0.072 Br ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 1340 REMARK Name = DCSD001507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.396 1.111 -0.076 0.00 0.00 +0.253 C ATOM 2 O LIG 1 0.850 1.092 -1.212 0.00 0.00 -0.284 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.245 2.490 0.501 0.00 0.00 +0.422 C ATOM 4 O LIG 1 -0.223 2.551 1.675 0.00 0.00 -0.237 OA ATOM 5 O LIG 1 0.604 3.439 -0.254 0.00 0.00 -0.237 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 0.007 -0.102 0.739 0.00 0.00 +0.088 C BRANCH 6 7 ATOM 7 C LIG 1 0.225 -1.411 -0.007 0.00 0.00 +0.122 C BRANCH 7 8 ATOM 8 C LIG 1 -0.547 -1.592 -1.320 0.00 0.00 +0.365 C ATOM 9 O LIG 1 0.050 -2.306 -2.176 0.00 0.00 -0.246 OA ATOM 10 O LIG 1 -1.672 -1.026 -1.396 0.00 0.00 -0.246 OA ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 4 ENDMDL MODEL 1341 REMARK Name = DCSD001508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.045 -0.618 -0.071 0.00 0.00 +0.217 C ATOM 2 O LIG 1 3.089 0.017 -0.213 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.869 -2.014 -0.634 0.00 0.00 +0.249 C BRANCH 3 4 ATOM 4 O LIG 1 3.041 -2.437 -1.297 0.00 0.00 -0.212 OA ATOM 5 H LIG 1 2.873 -3.334 -1.637 0.00 0.00 +0.000 HD ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 0.856 -0.053 0.678 0.00 0.00 +0.249 C BRANCH 6 7 ATOM 7 O LIG 1 1.131 1.251 1.143 0.00 0.00 -0.212 OA ATOM 8 H LIG 1 0.339 1.564 1.614 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 4 ENDMDL MODEL 1342 REMARK Name = DCSD001509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.024 0.123 -0.582 0.00 0.00 +0.228 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.154 1.133 0.546 0.00 0.00 +0.376 C ATOM 3 O LIG 1 -0.748 2.014 0.624 0.00 0.00 -0.245 OA ATOM 4 O LIG 1 1.187 0.969 1.254 0.00 0.00 -0.245 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.129 -1.259 0.052 0.00 0.00 +0.376 C ATOM 6 O LIG 1 -1.208 -1.874 -0.178 0.00 0.00 -0.245 OA ATOM 7 O LIG 1 0.881 -1.621 0.720 0.00 0.00 -0.245 OA ENDBRANCH 1 5 TORSDOF 2 ENDMDL MODEL 1343 REMARK Name = DCSD001510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.785 0.500 1.916 0.00 0.00 +0.263 C ATOM 2 O LIG 1 -1.800 1.038 2.336 0.00 0.00 -0.284 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.286 -0.625 2.779 0.00 0.00 +0.422 C ATOM 4 O LIG 1 0.764 -1.208 2.378 0.00 0.00 -0.237 OA ATOM 5 O LIG 1 -0.974 -0.865 3.813 0.00 0.00 -0.237 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 -0.047 0.875 0.657 0.00 0.00 +0.190 C BRANCH 6 7 ATOM 7 C LIG 1 -0.742 2.023 -0.066 0.00 0.00 +0.373 C ATOM 8 O LIG 1 -1.129 1.760 -1.239 0.00 0.00 -0.245 OA ATOM 9 O LIG 1 -0.836 3.094 0.596 0.00 0.00 -0.245 OA ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 3 ENDMDL MODEL 1344 REMARK Name = DCSD001511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.490 -1.207 -0.992 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.199 -2.410 -1.004 0.00 0.00 +0.002 A ATOM 3 C LIG 1 1.937 -3.324 -0.001 0.00 0.00 +0.022 A ATOM 4 C LIG 1 2.513 -4.678 0.255 0.00 0.00 +0.063 C ATOM 5 C LIG 1 1.717 -5.037 1.501 0.00 0.00 +0.102 C ATOM 6 N LIG 1 0.875 -4.134 1.908 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 0.990 -3.068 0.997 0.00 0.00 +0.082 A ATOM 8 C LIG 1 0.283 -1.878 1.016 0.00 0.00 +0.019 A ATOM 9 C LIG 1 0.541 -0.943 0.010 0.00 0.00 +0.002 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 2.291 -5.622 -0.875 0.00 0.00 +0.236 C ATOM 11 O LIG 1 1.582 -6.620 -0.793 0.00 0.00 -0.283 OA ENDBRANCH 4 10 TORSDOF 1 ENDMDL MODEL 1345 REMARK Name = DCSD001512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.196 C ATOM 2 O LIG 1 2.768 -1.394 4.781 0.00 0.00 -0.287 OA ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.885 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 4 C LIG 1 0.700 -0.727 0.554 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.657 -0.748 1.948 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.039 A ATOM 7 C LIG 1 2.985 -1.389 2.010 0.00 0.00 +0.003 A ATOM 8 C LIG 1 3.028 -1.368 0.616 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 0.515 -0.778 4.897 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -0.657 -0.441 4.220 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -1.815 -0.140 4.937 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.801 -0.177 6.332 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.629 -0.514 7.009 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.529 -0.815 6.292 0.00 0.00 +0.003 A ENDBRANCH 1 9 TORSDOF 2 ENDMDL MODEL 1346 REMARK Name = DCSD001513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.918 0.519 1.482 0.00 0.00 -0.008 C ATOM 2 C LIG 1 -0.423 1.593 0.542 0.00 0.00 +0.015 C ATOM 3 C LIG 1 -0.801 1.022 -0.805 0.00 0.00 +0.026 C ATOM 4 C LIG 1 -0.406 -0.369 -1.222 0.00 0.00 +0.126 C ATOM 5 O LIG 1 -0.799 -0.726 -2.405 0.00 0.00 -0.226 OA ATOM 6 C LIG 1 1.083 -0.376 -1.009 0.00 0.00 +0.026 C ATOM 7 C LIG 1 1.707 0.013 0.310 0.00 0.00 +0.015 C ATOM 8 C LIG 1 0.956 -0.871 1.279 0.00 0.00 -0.008 C ATOM 9 C LIG 1 -0.915 -1.220 -0.090 0.00 0.00 +0.026 C ATOM 10 C LIG 1 1.069 1.357 0.569 0.00 0.00 -0.008 C ATOM 11 C LIG 1 -0.551 -0.941 1.349 0.00 0.00 +0.015 C ENDROOT TORSDOF 0 ENDMDL MODEL 1347 REMARK Name = DCSD001514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.018 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.089 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.757 -1.100 4.085 0.00 0.00 -0.128 N ATOM 8 H LIG 1 2.528 -1.488 4.591 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.002 -0.645 4.557 0.00 0.00 +0.000 HD ENDBRANCH 4 7 TORSDOF 1 ENDMDL MODEL 1348 REMARK Name = DCSD001515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK 1 0.513 -1.465 -5.569 0.00 0.00 +0.071 N ATOM 2 H UNK 1 1.367 -1.326 -5.033 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C UNK 1 -0.028 -2.753 -5.669 0.00 0.00 +0.520 C ATOM 4 N UNK 1 0.641 -3.794 -5.022 0.00 0.00 +0.134 N ATOM 5 H UNK 1 1.493 -3.639 -4.490 0.00 0.00 +0.000 HD ATOM 6 H UNK 1 0.288 -4.747 -5.066 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 N UNK 1 -1.210 -3.023 -6.396 0.00 0.00 -0.088 N ATOM 8 H UNK 1 -1.666 -2.221 -6.852 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C UNK 1 -1.780 -4.337 -6.509 0.00 0.00 +0.220 C BRANCH 9 10 ATOM 10 C UNK 1 -3.094 -4.337 -7.285 0.00 0.00 +0.049 C BRANCH 10 11 ATOM 11 C UNK 1 -4.156 -3.435 -6.640 0.00 0.00 +0.034 C BRANCH 11 12 ATOM 12 C UNK 1 -5.457 -3.390 -7.452 0.00 0.00 +0.194 C BRANCH 12 13 ATOM 13 N UNK 1 -6.453 -2.574 -6.794 0.00 0.00 -0.121 NA ATOM 14 H UNK 1 -7.205 -2.195 -7.340 0.00 0.00 +0.000 HD ATOM 15 H UNK 1 -6.489 -2.570 -5.791 0.00 0.00 +0.000 HD ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C UNK 1 -5.254 -2.906 -8.899 0.00 0.00 +0.382 C ATOM 17 O UNK 1 -5.598 -3.744 -9.783 0.00 0.00 -0.244 OA ATOM 18 O UNK 1 -4.782 -1.744 -9.043 0.00 0.00 -0.244 OA ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 S UNK 1 -0.159 -0.080 -6.314 0.00 0.00 +0.156 S ATOM 20 O UNK 1 0.655 1.034 -5.869 0.00 0.00 -0.132 OA ATOM 21 O UNK 1 -0.289 -0.419 -7.716 0.00 0.00 -0.132 OA BRANCH 19 28 ATOM 22 C UNK 1 -4.057 0.915 -6.008 0.00 0.00 +0.034 A ATOM 23 C UNK 1 -4.377 0.502 -4.715 0.00 0.00 +0.134 A ATOM 24 C UNK 1 -3.404 -0.090 -3.911 0.00 0.00 +0.009 A ATOM 25 C UNK 1 -3.756 -0.529 -2.525 0.00 0.00 +0.034 C ATOM 26 C UNK 1 -2.110 -0.270 -4.400 0.00 0.00 -0.003 A ATOM 27 C UNK 1 -1.073 -0.907 -3.528 0.00 0.00 +0.032 C ATOM 28 C UNK 1 -1.790 0.143 -5.693 0.00 0.00 +0.136 A ATOM 29 C UNK 1 -2.764 0.736 -6.497 0.00 0.00 +0.001 A ATOM 30 C UNK 1 -2.458 1.192 -7.887 0.00 0.00 +0.033 C BRANCH 23 31 ATOM 31 O UNK 1 -5.646 0.687 -4.253 0.00 0.00 -0.472 OA ATOM 32 C UNK 1 -6.576 1.300 -5.144 0.00 0.00 +0.253 C ENDBRANCH 23 31 ENDBRANCH 19 28 ENDBRANCH 1 19 TORSDOF 11 ENDMDL MODEL 1349 REMARK Name = DCSD001516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.693 -2.912 -5.179 0.00 0.00 +0.198 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 3.199 -4.881 -5.376 0.00 0.00 +0.242 C ATOM 3 O LIG 1 3.517 -4.953 -4.195 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 2.344 -3.954 -5.941 0.00 0.00 -0.196 N ATOM 5 H LIG 1 2.164 -4.007 -6.939 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 3.756 -5.866 -6.350 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C LIG 1 1.553 -1.641 -6.036 0.00 0.00 +0.384 C ATOM 8 OXT LIG 1 2.197 -0.627 -5.648 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 0.790 -1.768 -7.038 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 0.357 -3.403 -4.609 0.00 0.00 +0.045 C BRANCH 10 11 ATOM 11 C LIG 1 -0.303 -2.375 -3.685 0.00 0.00 +0.112 C BRANCH 11 12 ATOM 12 C LIG 1 0.589 -2.008 -2.520 0.00 0.00 +0.317 C ATOM 13 O LIG 1 1.011 -0.886 -2.280 0.00 0.00 -0.250 OA BRANCH 12 14 ATOM 14 O LIG 1 0.837 -3.132 -1.783 0.00 0.00 -0.456 OA BRANCH 14 15 ATOM 15 C LIG 1 1.669 -2.943 -0.633 0.00 0.00 +0.136 C ATOM 16 C LIG 1 3.029 -2.422 -1.097 0.00 0.00 +0.044 C ATOM 17 C LIG 1 1.819 -4.299 0.053 0.00 0.00 +0.044 C ATOM 18 C LIG 1 0.990 -1.941 0.299 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 1350 REMARK Name = DCSD001517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.029 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.135 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.311 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.152 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.296 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.077 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.003 -2.205 -0.098 0.00 0.00 -0.230 N ATOM 8 H LIG 1 4.893 -2.200 0.359 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 3.861 -2.773 -1.401 0.00 0.00 +0.136 C ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 N LIG 1 3.922 -2.252 2.761 0.00 0.00 +0.083 N ATOM 11 O LIG 1 4.895 -1.546 3.115 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 3.836 -3.467 3.053 0.00 0.00 -0.576 OA ENDBRANCH 3 10 BRANCH 5 13 ATOM 13 N LIG 1 -0.335 0.100 2.640 0.00 0.00 +0.081 N ATOM 14 O LIG 1 -0.354 0.070 3.894 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 -1.256 0.629 1.972 0.00 0.00 -0.576 OA ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 1351 REMARK Name = DCSD001518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.017 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.073 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.017 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.315 0.090 2.628 0.00 0.00 -0.179 N ATOM 8 H LIG 1 -1.045 0.512 2.042 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.532 0.165 4.010 0.00 0.00 +0.246 C ATOM 10 O LIG 1 0.193 -0.260 4.903 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 -1.826 0.868 4.336 0.00 0.00 +0.097 C ENDBRANCH 5 7 BRANCH 2 12 ATOM 12 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.234 C ATOM 13 O LIG 1 4.992 -2.769 0.486 0.00 0.00 -0.283 OA ENDBRANCH 2 12 TORSDOF 2 ENDMDL MODEL 1352 REMARK Name = DCSD001519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.268 -0.136 -2.026 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -0.046 -0.703 -1.465 0.00 0.00 +0.002 C ATOM 3 C LIG 1 0.315 -0.333 -0.228 0.00 0.00 +0.019 C ATOM 4 C LIG 1 -0.487 0.607 0.538 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -0.003 0.846 1.683 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 1.157 0.064 1.727 0.00 0.00 +0.099 C ATOM 7 C LIG 1 -1.612 1.133 0.031 0.00 0.00 +0.019 C ATOM 8 C LIG 1 1.420 -0.672 0.625 0.00 0.00 +0.021 C ATOM 9 C LIG 1 -2.012 0.736 -1.315 0.00 0.00 +0.002 C ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 2.535 -1.542 0.430 0.00 0.00 +0.008 C ATOM 11 C LIG 1 3.781 -1.252 0.840 0.00 0.00 +0.086 C BRANCH 11 12 ATOM 12 C LIG 1 4.957 -2.214 0.612 0.00 0.00 +0.388 C ATOM 13 O LIG 1 6.063 -1.790 1.060 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 4.704 -3.299 0.017 0.00 0.00 -0.240 OA ENDBRANCH 11 12 ENDBRANCH 8 10 TORSDOF 2 ENDMDL MODEL 1353 REMARK Name = DCSD001520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.043 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.099 2.640 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.628 1.973 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.234 C ATOM 11 O LIG 1 4.992 -2.768 0.485 0.00 0.00 -0.283 OA ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 1354 REMARK Name = DCSD001521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.043 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.178 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.235 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.077 A ATOM 5 BR LIG 1 1.708 -1.085 4.569 0.00 0.00 -0.046 Br ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.013 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.046 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 3.968 -2.187 -0.064 0.00 0.00 -0.468 OA ATOM 9 C LIG 1 5.079 -1.339 -0.348 0.00 0.00 +0.253 C ENDBRANCH 2 8 BRANCH 3 10 ATOM 10 O LIG 1 3.901 -2.237 2.689 0.00 0.00 -0.283 OA ATOM 11 H LIG 1 3.739 -2.178 3.643 0.00 0.00 +0.000 HD ENDBRANCH 3 10 BRANCH 7 12 ATOM 12 C LIG 1 -0.272 0.159 -0.191 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -0.291 0.213 -1.423 0.00 0.00 -0.283 OA ENDBRANCH 7 12 TORSDOF 3 ENDMDL MODEL 1355 REMARK Name = DCSD001522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.043 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.013 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.073 A ATOM 5 BR LIG 1 1.774 -1.127 4.570 0.00 0.00 -0.046 Br ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.202 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.043 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.046 -2.228 -0.095 0.00 0.00 +0.234 C ATOM 9 O LIG 1 4.141 -2.241 -1.325 0.00 0.00 -0.283 OA ENDBRANCH 2 8 BRANCH 6 10 ATOM 10 O LIG 1 -0.305 0.084 2.583 0.00 0.00 -0.286 OA ATOM 11 H LIG 1 -0.923 0.446 1.929 0.00 0.00 +0.000 HD ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 1356 REMARK Name = DCSD001523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.046 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.049 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.229 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.177 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.045 -2.231 -0.094 0.00 0.00 +0.234 C ATOM 8 O LIG 1 4.139 -2.246 -1.325 0.00 0.00 -0.283 OA ENDBRANCH 2 7 BRANCH 4 9 ATOM 9 O LIG 1 1.768 -1.108 4.037 0.00 0.00 -0.283 OA ATOM 10 H LIG 1 2.557 -1.556 4.381 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 5 11 ATOM 11 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 -1.311 0.666 1.790 0.00 0.00 +0.253 C ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 1357 REMARK Name = DCSD001524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PRO A 1 0.419 -0.203 -0.794 0.00 0.00 +0.176 C ATOM 2 N PRO A 1 0.827 0.776 0.212 0.00 0.00 -0.208 NA ATOM 3 H PRO A 1 0.309 1.646 0.079 0.00 0.00 +0.000 HD ATOM 4 CD PRO A 1 0.439 0.223 1.506 0.00 0.00 +0.089 C ATOM 5 CG PRO A 1 -0.906 -0.405 1.207 0.00 0.00 +0.021 C ATOM 6 CB PRO A 1 -0.707 -1.014 -0.172 0.00 0.00 +0.030 C ENDROOT BRANCH 1 7 ATOM 7 C PRO A 1 -0.072 0.622 -1.960 0.00 0.00 +0.380 C ATOM 8 OXT PRO A 1 0.557 0.440 -3.041 0.00 0.00 -0.244 OA ATOM 9 O PRO A 1 -1.046 1.386 -1.709 0.00 0.00 -0.244 OA ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 1358 REMARK Name = DCSD001525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.918 4.372 0.582 0.00 0.00 +0.092 C ATOM 2 N LIG 1 2.409 3.464 1.126 0.00 0.00 -0.214 NA ATOM 3 N LIG 1 3.444 5.275 0.052 0.00 0.00 -0.214 NA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 1.064 3.134 0.633 0.00 0.00 +0.114 C ATOM 5 C LIG 1 0.233 2.573 1.788 0.00 0.00 +0.025 C ATOM 6 C LIG 1 0.692 1.183 2.226 0.00 0.00 +0.002 C ATOM 7 C LIG 1 0.759 0.214 1.050 0.00 0.00 +0.000 C ATOM 8 C LIG 1 1.636 0.756 -0.074 0.00 0.00 +0.002 C ATOM 9 C LIG 1 1.182 2.144 -0.526 0.00 0.00 +0.025 C ENDBRANCH 2 4 BRANCH 3 10 ATOM 10 C LIG 1 2.644 5.902 -1.010 0.00 0.00 +0.114 C ATOM 11 C LIG 1 3.583 6.447 -2.086 0.00 0.00 +0.025 C ATOM 12 C LIG 1 4.378 7.664 -1.615 0.00 0.00 +0.002 C ATOM 13 C LIG 1 3.467 8.750 -1.050 0.00 0.00 +0.000 C ATOM 14 C LIG 1 2.573 8.210 0.061 0.00 0.00 +0.002 C ATOM 15 C LIG 1 1.767 6.997 -0.400 0.00 0.00 +0.025 C ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 1359 REMARK Name = DCSD001526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK 1 0.493 -0.638 -3.289 0.00 0.00 -0.084 N ATOM 2 H UNK 1 -0.443 -0.359 -3.615 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C UNK 1 1.407 -1.055 -4.283 0.00 0.00 +0.568 C ATOM 4 N UNK 1 2.695 -1.448 -3.912 0.00 0.00 +0.138 N ATOM 5 H UNK 1 3.383 -1.755 -4.595 0.00 0.00 +0.000 HD ATOM 6 H UNK 1 2.984 -1.439 -2.937 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 N UNK 1 1.081 -1.094 -5.647 0.00 0.00 +0.272 N ATOM 8 H UNK 1 1.792 -1.406 -6.307 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 N UNK 1 -0.220 -0.721 -6.238 0.00 0.00 +0.276 N ATOM 10 O UNK 1 -0.285 -0.834 -7.466 0.00 0.00 +0.087 OA ATOM 11 O UNK 1 -1.119 -0.336 -5.486 0.00 0.00 -0.539 OA ENDBRANCH 7 9 ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 C UNK 1 0.816 -0.594 -1.890 0.00 0.00 +0.221 C BRANCH 12 13 ATOM 13 C UNK 1 -0.327 -0.036 -1.046 0.00 0.00 +0.049 C BRANCH 13 14 ATOM 14 C UNK 1 -1.600 -0.888 -1.145 0.00 0.00 +0.034 C BRANCH 14 15 ATOM 15 C UNK 1 -2.730 -0.359 -0.252 0.00 0.00 +0.194 C BRANCH 15 16 ATOM 16 C UNK 1 -2.340 -0.277 1.236 0.00 0.00 +0.382 C ATOM 17 O UNK 1 -2.404 0.887 1.728 0.00 0.00 -0.244 OA ATOM 18 O UNK 1 -2.013 -1.362 1.792 0.00 0.00 -0.244 OA ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 N UNK 1 -3.928 -1.153 -0.405 0.00 0.00 -0.121 NA ATOM 20 H UNK 1 -4.617 -1.135 0.326 0.00 0.00 +0.000 HD ATOM 21 H UNK 1 -4.142 -1.537 -1.307 0.00 0.00 +0.000 HD ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 9 ENDMDL MODEL 1360 REMARK Name = DCSD001527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.075 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.475 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.645 -0.494 3.871 0.00 0.00 +0.205 C ATOM 12 C LIG 1 -2.130 -0.303 4.095 0.00 0.00 +0.051 C ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 1361 REMARK Name = DCSD001528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.515 -1.321 -0.023 0.00 0.00 +0.157 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.677 -1.855 0.640 0.00 0.00 -0.199 N ATOM 3 H LIG 1 3.828 -2.861 0.616 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 4.600 -1.068 1.308 0.00 0.00 +0.242 C ATOM 5 O LIG 1 4.562 0.151 1.427 0.00 0.00 -0.273 OA ATOM 6 C LIG 1 5.725 -1.832 1.923 0.00 0.00 +0.096 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 1.424 -1.217 1.032 0.00 0.00 +0.171 C ATOM 8 O LIG 1 1.276 -2.061 1.916 0.00 0.00 -0.294 OA ATOM 9 C LIG 1 0.487 -0.043 0.917 0.00 0.00 +0.074 C ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 2.043 -2.198 -1.186 0.00 0.00 +0.056 C BRANCH 10 14 ATOM 11 C LIG 1 4.345 -1.624 -4.763 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.731 -2.589 -3.832 0.00 0.00 -0.000 A ATOM 13 C LIG 1 3.982 -2.775 -2.670 0.00 0.00 -0.004 A ATOM 14 C LIG 1 2.849 -1.997 -2.438 0.00 0.00 -0.020 A ATOM 15 C LIG 1 2.463 -1.032 -3.368 0.00 0.00 -0.004 A ATOM 16 C LIG 1 3.211 -0.845 -4.530 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 1362 REMARK Name = DCSD001529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.221 1.017 0.552 0.00 0.00 +0.266 C ATOM 2 O LIG 1 -0.678 0.937 1.688 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -0.099 -0.031 -0.345 0.00 0.00 -0.180 N ATOM 4 H LIG 1 0.297 0.164 -1.260 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 0.237 3.420 0.710 0.00 0.00 +0.005 C ATOM 6 C LIG 1 0.279 2.298 -0.023 0.00 0.00 +0.059 C BRANCH 5 10 ATOM 7 C LIG 1 1.609 7.231 -0.621 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.466 6.979 0.743 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.018 5.732 1.179 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.712 4.737 0.249 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.855 4.990 -1.115 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.303 6.237 -1.550 0.00 0.00 +0.000 A ENDBRANCH 5 10 ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 -0.509 -1.400 -0.048 0.00 0.00 +0.228 C BRANCH 13 14 ATOM 14 C LIG 1 0.295 -2.442 -0.859 0.00 0.00 +0.233 C ATOM 15 CL LIG 1 2.045 -2.348 -0.454 0.00 0.00 -0.079 Cl ATOM 16 CL LIG 1 0.118 -2.196 -2.629 0.00 0.00 -0.079 Cl ATOM 17 CL LIG 1 -0.254 -4.109 -0.462 0.00 0.00 -0.079 Cl ENDBRANCH 13 14 BRANCH 13 18 ATOM 18 N LIG 1 -1.945 -1.475 -0.318 0.00 0.00 -0.105 NA ATOM 19 H LIG 1 -2.118 -2.192 -1.021 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 -2.253 -0.594 -0.726 0.00 0.00 +0.000 HD ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 1363 REMARK Name = DCSD001530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK 1 -2.248 -0.555 1.342 0.00 0.00 +0.071 N ATOM 2 H UNK 1 -2.414 0.327 1.821 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C UNK 1 -2.938 -0.826 0.153 0.00 0.00 +0.520 C ATOM 4 N UNK 1 -3.830 0.139 -0.319 0.00 0.00 +0.134 N ATOM 5 H UNK 1 -3.984 1.016 0.171 0.00 0.00 +0.000 HD ATOM 6 H UNK 1 -4.355 -0.011 -1.177 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 N UNK 1 -2.747 -2.023 -0.546 0.00 0.00 -0.088 N ATOM 8 H UNK 1 -2.089 -2.706 -0.180 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C UNK 1 -3.458 -2.324 -1.789 0.00 0.00 +0.220 C BRANCH 9 10 ATOM 10 C UNK 1 -3.026 -3.654 -2.399 0.00 0.00 +0.049 C BRANCH 10 11 ATOM 11 C UNK 1 -1.524 -3.695 -2.714 0.00 0.00 +0.034 C BRANCH 11 12 ATOM 12 C UNK 1 -1.080 -5.053 -3.274 0.00 0.00 +0.194 C BRANCH 12 13 ATOM 13 N UNK 1 0.327 -5.043 -3.606 0.00 0.00 -0.121 NA ATOM 14 H UNK 1 0.816 -5.919 -3.668 0.00 0.00 +0.000 HD ATOM 15 H UNK 1 0.735 -4.198 -3.962 0.00 0.00 +0.000 HD ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C UNK 1 -1.389 -6.230 -2.331 0.00 0.00 +0.382 C ATOM 17 O UNK 1 -2.156 -7.107 -2.825 0.00 0.00 -0.244 OA ATOM 18 O UNK 1 -0.848 -6.195 -1.191 0.00 0.00 -0.244 OA ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 S UNK 1 -1.139 -1.631 2.074 0.00 0.00 +0.156 S ATOM 20 O UNK 1 -0.599 -0.914 3.213 0.00 0.00 -0.132 OA ATOM 21 O UNK 1 -1.858 -2.879 2.232 0.00 0.00 -0.132 OA BRANCH 19 33 ATOM 22 C UNK 1 1.859 -3.375 0.064 0.00 0.00 +0.012 A ATOM 23 C UNK 1 2.686 -4.583 -0.150 0.00 0.00 +0.069 C ATOM 24 C UNK 1 3.732 -4.021 -1.142 0.00 0.00 +0.137 C ATOM 25 O UNK 1 3.239 -2.759 -1.679 0.00 0.00 -0.483 OA ATOM 26 C UNK 1 3.942 -4.973 -2.321 0.00 0.00 +0.044 C ATOM 27 C UNK 1 5.072 -3.741 -0.452 0.00 0.00 +0.044 C ATOM 28 C UNK 1 2.212 -2.396 -0.849 0.00 0.00 +0.130 A ATOM 29 C UNK 1 1.563 -1.177 -0.901 0.00 0.00 +0.009 A ATOM 30 C UNK 1 1.966 -0.147 -1.900 0.00 0.00 +0.034 C ATOM 31 C UNK 1 0.530 -0.949 0.010 0.00 0.00 -0.003 A ATOM 32 C UNK 1 -0.191 0.364 -0.016 0.00 0.00 +0.032 C ATOM 33 C UNK 1 0.167 -1.937 0.940 0.00 0.00 +0.135 A ATOM 34 C UNK 1 0.832 -3.165 0.968 0.00 0.00 -0.003 A ATOM 35 C UNK 1 0.459 -4.239 1.933 0.00 0.00 +0.032 C ENDBRANCH 19 33 ENDBRANCH 1 19 TORSDOF 10 ENDMDL MODEL 1364 REMARK Name = DCSD001531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.821 -2.384 9.139 0.00 0.00 +0.139 A ATOM 2 C LIG 1 -3.611 -1.236 9.217 0.00 0.00 +0.037 A ATOM 3 C LIG 1 -4.016 -0.588 8.051 0.00 0.00 -0.001 A ATOM 4 C LIG 1 -3.632 -1.087 6.806 0.00 0.00 -0.020 A ATOM 5 C LIG 1 -2.843 -2.234 6.728 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -2.437 -2.882 7.895 0.00 0.00 +0.037 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.427 -3.017 10.278 0.00 0.00 -0.471 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.622 -4.185 10.125 0.00 0.00 +0.232 C BRANCH 8 12 ATOM 9 C LIG 1 -0.757 -5.806 14.002 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.895 -6.222 13.310 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -2.176 -5.695 12.049 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -1.319 -4.752 11.481 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -0.181 -4.337 12.173 0.00 0.00 -0.001 A ATOM 14 C LIG 1 0.099 -4.864 13.433 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 15 ATOM 15 C LIG 1 -4.072 -0.385 5.543 0.00 0.00 +0.051 C BRANCH 15 16 ATOM 16 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.136 C BRANCH 16 17 ATOM 17 N LIG 1 -1.932 0.095 4.442 0.00 0.00 -0.167 N ATOM 18 H LIG 1 -2.085 -0.475 3.615 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -0.639 0.252 4.893 0.00 0.00 +0.421 C ATOM 20 O LIG 1 -0.296 0.906 5.873 0.00 0.00 -0.225 OA BRANCH 19 21 ATOM 21 O LIG 1 0.222 -0.436 4.083 0.00 0.00 -0.441 OA BRANCH 21 22 ATOM 22 C LIG 1 1.605 -0.363 4.433 0.00 0.00 +0.138 C ATOM 23 C LIG 1 2.044 1.099 4.376 0.00 0.00 +0.044 C ATOM 24 C LIG 1 2.382 -1.197 3.416 0.00 0.00 +0.044 C ATOM 25 C LIG 1 1.781 -0.931 5.840 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 26 ATOM 26 C LIG 1 -3.763 1.669 4.115 0.00 0.00 +0.204 C BRANCH 26 27 ATOM 27 O LIG 1 -2.836 2.676 3.727 0.00 0.00 -0.218 OA ATOM 28 H LIG 1 -3.307 3.269 3.120 0.00 0.00 +0.000 HD ENDBRANCH 26 27 ENDBRANCH 16 26 ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 10 ENDMDL MODEL 1365 REMARK Name = DCSD001532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.844 -1.244 -3.364 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.992 -2.190 -2.350 0.00 0.00 -0.020 A ATOM 3 C LIG 1 4.021 -3.130 -2.418 0.00 0.00 -0.001 A ATOM 4 C LIG 1 4.901 -3.123 -3.500 0.00 0.00 +0.037 A ATOM 5 C LIG 1 4.753 -2.176 -4.514 0.00 0.00 +0.148 A ATOM 6 C LIG 1 3.725 -1.237 -4.446 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.043 -2.198 -1.186 0.00 0.00 +0.056 C BRANCH 7 8 ATOM 8 C LIG 1 2.515 -1.321 -0.023 0.00 0.00 +0.157 C BRANCH 8 9 ATOM 9 N LIG 1 3.515 -1.966 0.789 0.00 0.00 -0.199 N ATOM 10 H LIG 1 3.522 -2.982 0.832 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 4.469 -1.271 1.514 0.00 0.00 +0.242 C ATOM 12 O LIG 1 4.594 -0.053 1.568 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 5.404 -2.142 2.286 0.00 0.00 +0.096 C ENDBRANCH 8 9 BRANCH 8 14 ATOM 14 C LIG 1 1.349 -1.000 0.900 0.00 0.00 +0.171 C ATOM 15 O LIG 1 0.992 -1.758 1.803 0.00 0.00 -0.294 OA ATOM 16 C LIG 1 0.606 0.281 0.625 0.00 0.00 +0.074 C ENDBRANCH 8 14 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 17 ATOM 17 O LIG 1 5.612 -2.170 -5.570 0.00 0.00 -0.424 OA BRANCH 17 18 ATOM 18 C LIG 1 6.748 -1.366 -5.381 0.00 0.00 +0.322 C ATOM 19 O LIG 1 6.999 -0.706 -4.382 0.00 0.00 -0.250 OA ATOM 20 C LIG 1 7.627 -1.426 -6.595 0.00 0.00 +0.122 C ENDBRANCH 17 18 ENDBRANCH 5 17 TORSDOF 6 ENDMDL MODEL 1366 REMARK Name = DCSD001533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.073 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.914 -2.247 2.723 0.00 0.00 -0.179 N ATOM 8 H LIG 1 3.826 -2.230 3.745 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 5.068 -2.868 2.226 0.00 0.00 +0.246 C ATOM 10 O LIG 1 5.394 -3.006 1.052 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 5.946 -3.388 3.337 0.00 0.00 +0.097 C ENDBRANCH 3 7 BRANCH 5 12 ATOM 12 C LIG 1 -0.361 0.114 2.656 0.00 0.00 +0.173 C ATOM 13 O LIG 1 -1.026 1.066 2.242 0.00 0.00 -0.291 OA ATOM 14 C LIG 1 -0.746 -0.477 3.981 0.00 0.00 +0.077 C ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 1367 REMARK Name = DCSD001534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.089 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.926 -2.253 2.731 0.00 0.00 -0.128 N ATOM 8 H LIG 1 3.861 -2.304 3.727 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.670 -2.702 2.235 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.361 0.114 2.657 0.00 0.00 +0.173 C ATOM 11 O LIG 1 -0.788 -0.257 3.752 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 -1.049 1.276 2.001 0.00 0.00 +0.077 C ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 1368 REMARK Name = DCSD001535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.015 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.054 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.914 -2.247 2.723 0.00 0.00 -0.257 N ATOM 8 C LIG 1 4.589 -3.448 2.140 0.00 0.00 +0.120 C ATOM 9 C LIG 1 4.306 -1.818 4.038 0.00 0.00 +0.230 C ATOM 10 O LIG 1 4.718 -2.580 4.917 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 4.245 -0.342 4.355 0.00 0.00 +0.095 C ENDBRANCH 3 7 BRANCH 5 12 ATOM 12 C LIG 1 -0.361 0.114 2.656 0.00 0.00 +0.197 C ATOM 13 O LIG 1 -1.495 0.122 2.152 0.00 0.00 -0.286 OA BRANCH 12 14 ATOM 14 C LIG 1 -0.134 0.697 4.021 0.00 0.00 +0.058 C ATOM 15 C LIG 1 -1.140 1.244 4.712 0.00 0.00 +0.065 C BRANCH 15 16 ATOM 16 N LIG 1 -1.079 1.798 5.951 0.00 0.00 -0.303 N ATOM 17 C LIG 1 0.096 1.641 6.804 0.00 0.00 +0.112 C ATOM 18 C LIG 1 -2.261 2.365 6.596 0.00 0.00 +0.112 C ENDBRANCH 15 16 ENDBRANCH 12 14 ENDBRANCH 5 12 TORSDOF 4 ENDMDL MODEL 1369 REMARK Name = DCSD001536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.073 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.914 -2.247 2.723 0.00 0.00 -0.179 N ATOM 8 H LIG 1 4.679 -2.652 2.171 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 4.045 -2.364 4.113 0.00 0.00 +0.246 C ATOM 10 O LIG 1 3.266 -1.965 4.972 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 5.317 -3.078 4.497 0.00 0.00 +0.097 C ENDBRANCH 3 7 BRANCH 5 12 ATOM 12 C LIG 1 -0.361 0.114 2.656 0.00 0.00 +0.197 C ATOM 13 O LIG 1 -0.992 1.060 2.159 0.00 0.00 -0.286 OA BRANCH 12 14 ATOM 14 C LIG 1 -0.769 -0.456 3.984 0.00 0.00 +0.058 C ATOM 15 C LIG 1 -1.808 0.050 4.660 0.00 0.00 +0.065 C BRANCH 15 16 ATOM 16 N LIG 1 -2.288 -0.369 5.860 0.00 0.00 -0.303 N ATOM 17 C LIG 1 -1.852 -1.625 6.464 0.00 0.00 +0.112 C ATOM 18 C LIG 1 -3.436 0.275 6.492 0.00 0.00 +0.112 C ENDBRANCH 15 16 ENDBRANCH 12 14 ENDBRANCH 5 12 TORSDOF 4 ENDMDL MODEL 1370 REMARK Name = DCSD001537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.179 -1.814 -1.088 0.00 0.00 +0.011 C ATOM 2 C LIG 1 0.485 -0.895 -0.371 0.00 0.00 +0.059 C ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 -3.825 -1.048 -1.588 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -3.855 -2.223 -2.307 0.00 0.00 +0.035 A ATOM 5 S LIG 1 -2.322 -2.982 -2.362 0.00 0.00 -0.086 S ATOM 6 C LIG 1 -1.612 -1.739 -1.422 0.00 0.00 +0.030 A ATOM 7 C LIG 1 -2.525 -0.768 -1.076 0.00 0.00 +0.007 A ENDBRANCH 1 6 BRANCH 2 8 ATOM 8 C LIG 1 1.947 -1.068 -0.126 0.00 0.00 +0.249 C ATOM 9 O LIG 1 2.430 -2.200 -0.085 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 2.691 0.107 0.015 0.00 0.00 -0.273 N ATOM 11 C LIG 1 2.145 1.461 -0.064 0.00 0.00 +0.115 C ATOM 12 C LIG 1 4.130 0.021 0.227 0.00 0.00 +0.115 C ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 1371 REMARK Name = DCSD001538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.554 -1.096 1.467 0.00 0.00 +0.122 C ATOM 2 C LIG 1 0.457 -0.715 0.669 0.00 0.00 +0.075 C ENDROOT BRANCH 2 3 ATOM 3 N LIG 1 1.512 -1.446 0.203 0.00 0.00 -0.302 N ATOM 4 C LIG 1 2.381 -0.939 -0.851 0.00 0.00 +0.112 C ATOM 5 C LIG 1 1.674 -2.852 0.550 0.00 0.00 +0.112 C ENDBRANCH 2 3 BRANCH 1 6 ATOM 6 C LIG 1 -0.636 -2.424 1.978 0.00 0.00 +0.105 C ATOM 7 N LIG 1 -0.703 -3.505 2.396 0.00 0.00 -0.191 NA ENDBRANCH 1 6 BRANCH 1 8 ATOM 8 C LIG 1 -1.562 -0.051 1.832 0.00 0.00 +0.212 C ATOM 9 O LIG 1 -1.284 1.142 1.909 0.00 0.00 -0.285 OA BRANCH 8 10 ATOM 10 C LIG 1 -2.944 -0.475 2.138 0.00 0.00 +0.069 A ATOM 11 S LIG 1 -3.873 0.444 3.244 0.00 0.00 -0.083 S ATOM 12 C LIG 1 -5.218 -0.601 3.067 0.00 0.00 +0.035 A ATOM 13 C LIG 1 -4.962 -1.627 2.184 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -3.645 -1.554 1.646 0.00 0.00 +0.010 A ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1372 REMARK Name = DCSD001539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.833 -0.153 -0.677 0.00 0.00 +0.128 A ATOM 2 N LIG 1 5.156 -0.236 -0.509 0.00 0.00 -0.145 NA ATOM 3 N LIG 1 5.279 -1.080 0.530 0.00 0.00 -0.129 N ATOM 4 H LIG 1 6.210 -1.307 0.856 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 4.088 -1.529 1.019 0.00 0.00 +0.196 A ATOM 6 C LIG 1 3.118 -0.938 0.247 0.00 0.00 +0.097 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 4.057 -2.383 2.061 0.00 0.00 -0.105 N ATOM 8 H LIG 1 4.914 -2.686 2.550 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.172 -2.704 2.484 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 6 10 ATOM 10 C LIG 1 1.670 -1.112 0.388 0.00 0.00 +0.206 C ATOM 11 O LIG 1 1.133 -1.820 1.234 0.00 0.00 -0.286 OA BRANCH 10 12 ATOM 12 C LIG 1 0.797 -0.364 -0.569 0.00 0.00 +0.069 C ATOM 13 S LIG 1 0.436 1.263 0.176 0.00 0.00 -0.083 S ATOM 14 C LIG 1 -1.197 0.833 0.540 0.00 0.00 +0.035 C ATOM 15 C LIG 1 -1.583 -0.336 0.023 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -0.549 -1.065 -0.778 0.00 0.00 +0.010 C ENDBRANCH 10 12 ENDBRANCH 6 10 TORSDOF 3 ENDMDL MODEL 1373 REMARK Name = DCSD001540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.016 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.077 A ATOM 3 CL LIG 1 -0.132 0.244 -0.567 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.112 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.225 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.170 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.038 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 1.013 -2.072 4.693 0.00 0.00 -0.107 N ATOM 9 H LIG 1 0.390 -2.753 5.070 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.874 -1.840 5.139 0.00 0.00 +0.000 HD ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 1374 REMARK Name = DCSD001541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.314 2.738 2.103 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.935 1.827 1.248 0.00 0.00 -0.000 A ATOM 3 C LIG 1 3.187 0.820 0.640 0.00 0.00 -0.004 A ATOM 4 C LIG 1 1.817 0.723 0.886 0.00 0.00 -0.022 A ATOM 5 C LIG 1 1.196 1.635 1.740 0.00 0.00 -0.004 A ATOM 6 C LIG 1 1.944 2.642 2.349 0.00 0.00 -0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.008 -0.366 0.228 0.00 0.00 +0.027 C BRANCH 7 8 ATOM 8 C LIG 1 0.930 -1.662 1.046 0.00 0.00 +0.017 C BRANCH 8 9 ATOM 9 C LIG 1 0.157 -2.791 0.366 0.00 0.00 +0.114 C BRANCH 9 10 ATOM 10 C LIG 1 -1.326 -2.513 0.099 0.00 0.00 +0.365 C ATOM 11 O LIG 1 -1.766 -3.008 -0.977 0.00 0.00 -0.246 OA ATOM 12 O LIG 1 -1.925 -1.818 0.966 0.00 0.00 -0.246 OA ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 TORSDOF 4 ENDMDL MODEL 1375 REMARK Name = DCSD001542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.044 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.218 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.197 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.310 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.077 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.766 -1.107 4.090 0.00 0.00 -0.118 N ATOM 8 H LIG 1 2.541 -1.495 4.584 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.015 -0.653 4.565 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 10 ATOM 10 N LIG 1 -0.349 0.109 2.615 0.00 0.00 +0.082 N ATOM 11 O LIG 1 -0.291 1.322 2.926 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 -1.352 -0.600 2.866 0.00 0.00 -0.576 OA ENDBRANCH 5 10 BRANCH 3 13 ATOM 13 O LIG 1 3.901 -2.240 2.686 0.00 0.00 -0.285 OA ATOM 14 H LIG 1 4.562 -2.586 2.066 0.00 0.00 +0.000 HD ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 1376 REMARK Name = DCSD001543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.446 0.270 1.082 0.00 0.00 +0.084 C ATOM 2 N LIG 1 -1.589 -0.670 0.183 0.00 0.00 -0.245 NA ATOM 3 C LIG 1 -0.383 -0.615 -0.455 0.00 0.00 +0.081 C ATOM 4 C LIG 1 0.483 0.298 0.026 0.00 0.00 +0.022 C ATOM 5 C LIG 1 1.799 0.425 -0.562 0.00 0.00 +0.002 C ATOM 6 C LIG 1 2.131 -0.375 -1.595 0.00 0.00 +0.000 C ATOM 7 C LIG 1 1.181 -1.356 -2.112 0.00 0.00 +0.002 C ATOM 8 C LIG 1 -0.042 -1.478 -1.560 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.115 0.929 1.047 0.00 0.00 +0.061 C ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -4.494 1.325 3.857 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -3.989 0.025 3.837 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -2.990 -0.321 2.927 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -2.496 0.633 2.038 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -3.001 1.933 2.058 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -4.000 2.280 2.968 0.00 0.00 +0.000 A ENDBRANCH 1 13 BRANCH 9 16 ATOM 16 C LIG 1 0.475 1.940 1.906 0.00 0.00 +0.236 C ATOM 17 O LIG 1 -0.114 2.431 2.870 0.00 0.00 -0.283 OA ENDBRANCH 9 16 TORSDOF 2 ENDMDL MODEL 1377 REMARK Name = DCSD001544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 -0.697 0.293 2.868 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.040 -2.225 -0.090 0.00 0.00 +0.000 A ATOM 9 C LIG 1 4.717 -3.308 0.471 0.00 0.00 +0.001 A ATOM 10 C LIG 1 5.796 -3.881 -0.203 0.00 0.00 +0.007 A ATOM 11 C LIG 1 6.197 -3.372 -1.438 0.00 0.00 +0.035 A ATOM 12 BR LIG 1 7.657 -4.149 -2.351 0.00 0.00 -0.049 Br ATOM 13 C LIG 1 5.519 -2.290 -2.000 0.00 0.00 +0.007 A ATOM 14 C LIG 1 4.440 -1.716 -1.326 0.00 0.00 +0.001 A ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1378 REMARK Name = DCSD001545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 1.746 -1.105 4.441 0.00 0.00 +0.136 P ATOM 2 C LIG 1 0.048 -1.514 4.938 0.00 0.00 +0.241 C ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 4 C LIG 1 0.722 -0.652 0.556 0.00 0.00 +0.003 A ATOM 5 C LIG 1 0.680 -0.673 1.950 0.00 0.00 +0.038 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.124 A ATOM 7 C LIG 1 2.962 -1.463 2.008 0.00 0.00 +0.038 A ATOM 8 C LIG 1 3.005 -1.441 0.614 0.00 0.00 +0.003 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 2.129 0.487 5.131 0.00 0.00 +0.124 A ATOM 10 C LIG 1 1.570 0.872 6.350 0.00 0.00 +0.038 A ATOM 11 C LIG 1 1.871 2.121 6.893 0.00 0.00 +0.003 A ATOM 12 C LIG 1 2.731 2.986 6.216 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.289 2.602 4.997 0.00 0.00 +0.003 A ATOM 14 C LIG 1 2.989 1.353 4.455 0.00 0.00 +0.038 A ENDBRANCH 1 9 BRANCH 1 15 ATOM 15 C LIG 1 2.809 -2.364 5.110 0.00 0.00 +0.124 A ATOM 16 C LIG 1 3.852 -2.013 5.966 0.00 0.00 +0.038 A ATOM 17 C LIG 1 4.686 -3.000 6.491 0.00 0.00 +0.003 A ATOM 18 C LIG 1 4.476 -4.339 6.160 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.433 -4.690 5.303 0.00 0.00 +0.003 A ATOM 20 C LIG 1 2.599 -3.703 4.778 0.00 0.00 +0.038 A ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 1379 REMARK Name = DCSD001546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.895 3.146 0.045 0.00 0.00 +0.057 A ATOM 2 C LIG 1 1.327 3.010 -1.217 0.00 0.00 +0.137 A ATOM 3 C LIG 1 1.898 3.661 -2.304 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.306 3.530 -3.667 0.00 0.00 +0.035 C ATOM 5 C LIG 1 3.029 4.430 -2.079 0.00 0.00 +0.074 A ATOM 6 N LIG 1 3.609 4.586 -0.868 0.00 0.00 -0.247 NA ATOM 7 C LIG 1 3.025 3.938 0.165 0.00 0.00 +0.102 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 3.686 5.153 -3.209 0.00 0.00 +0.140 C ATOM 9 CL LIG 1 2.740 6.586 -3.670 0.00 0.00 -0.107 Cl ENDBRANCH 5 8 BRANCH 2 10 ATOM 10 O LIG 1 0.207 2.234 -1.369 0.00 0.00 -0.476 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.944 2.617 -0.630 0.00 0.00 +0.208 C BRANCH 11 12 ATOM 12 C LIG 1 -2.185 2.186 -1.394 0.00 0.00 +0.079 C BRANCH 12 13 ATOM 13 C LIG 1 -3.464 2.576 -0.670 0.00 0.00 +0.146 C BRANCH 13 14 ATOM 14 O LIG 1 -4.593 2.169 -1.432 0.00 0.00 -0.351 OA ATOM 15 C LIG 1 -5.811 2.497 -0.777 0.00 0.00 +0.174 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 6 ENDMDL MODEL 1380 REMARK Name = DCSD001547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.371 -2.108 0.177 0.00 0.00 +0.004 A ATOM 2 C LIG 1 1.345 -3.103 0.152 0.00 0.00 +0.048 A ATOM 3 C LIG 1 2.714 -2.819 -0.054 0.00 0.00 +0.208 A ATOM 4 N LIG 1 3.517 -3.959 -0.124 0.00 0.00 -0.031 NA ATOM 5 C LIG 1 4.804 -4.103 -0.091 0.00 0.00 +0.417 C ATOM 6 C LIG 1 5.803 -3.045 0.034 0.00 0.00 +0.112 A ATOM 7 C LIG 1 5.560 -1.695 -0.156 0.00 0.00 +0.107 A ATOM 8 S LIG 1 7.001 -0.751 -0.057 0.00 0.00 -0.075 S ATOM 9 C LIG 1 7.947 -2.099 0.342 0.00 0.00 +0.009 A ATOM 10 C LIG 1 9.392 -1.934 0.609 0.00 0.00 +0.038 C ATOM 11 N LIG 1 4.412 -1.030 -0.398 0.00 0.00 -0.202 N ATOM 12 H LIG 1 4.483 -0.033 -0.582 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 7.198 -3.250 0.360 0.00 0.00 +0.012 A ATOM 14 C LIG 1 3.094 -1.484 -0.236 0.00 0.00 +0.114 A ATOM 15 C LIG 1 2.088 -0.486 -0.217 0.00 0.00 +0.020 A ATOM 16 C LIG 1 0.744 -0.790 -0.013 0.00 0.00 +0.002 A ENDROOT BRANCH 5 17 ATOM 17 N LIG 1 5.354 -5.360 -0.193 0.00 0.00 +0.216 N ATOM 18 H LIG 1 4.738 -6.132 -0.281 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 6.342 -5.439 -0.175 0.00 0.00 +0.000 HD ENDBRANCH 5 17 TORSDOF 1 ENDMDL MODEL 1381 REMARK Name = DCSD001548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -2.389 1.365 -2.509 0.00 0.00 -0.082 S ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.472 0.127 -1.541 0.00 0.00 +0.081 C BRANCH 2 3 ATOM 3 C LIG 1 -1.032 0.680 -0.193 0.00 0.00 +0.127 C BRANCH 3 4 ATOM 4 C LIG 1 -0.136 1.925 -0.210 0.00 0.00 +0.366 C ATOM 5 O LIG 1 -0.363 2.742 0.728 0.00 0.00 -0.246 OA ATOM 6 O LIG 1 0.703 1.998 -1.150 0.00 0.00 -0.246 OA ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 S LIG 1 -4.255 1.251 -1.656 0.00 0.00 -0.082 S BRANCH 7 8 ATOM 8 C LIG 1 -5.046 -0.021 -2.671 0.00 0.00 +0.081 C BRANCH 8 9 ATOM 9 C LIG 1 -5.546 0.545 -3.993 0.00 0.00 +0.127 C BRANCH 9 10 ATOM 10 C LIG 1 -6.561 1.694 -3.920 0.00 0.00 +0.366 C ATOM 11 O LIG 1 -6.419 2.570 -4.821 0.00 0.00 -0.246 OA ATOM 12 O LIG 1 -7.397 1.643 -2.976 0.00 0.00 -0.246 OA ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 TORSDOF 7 ENDMDL MODEL 1382 REMARK Name = DCSD001549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.794 -3.142 -2.763 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.516 -2.491 -4.102 0.00 0.00 -0.004 A ATOM 3 C LIG 1 2.073 -1.248 -4.402 0.00 0.00 -0.002 A ATOM 4 C LIG 1 1.819 -0.649 -5.635 0.00 0.00 +0.011 A ATOM 5 C LIG 1 1.007 -1.293 -6.569 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 0.693 -0.554 -8.091 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.450 -2.536 -6.269 0.00 0.00 +0.011 A ATOM 8 C LIG 1 0.704 -3.135 -5.036 0.00 0.00 -0.002 A ENDBRANCH 1 2 BRANCH 1 12 ATOM 9 C LIG 1 5.078 -5.922 -2.842 0.00 0.00 +0.000 A ATOM 10 C LIG 1 3.975 -6.169 -2.025 0.00 0.00 -0.000 A ATOM 11 C LIG 1 2.910 -5.268 -2.000 0.00 0.00 -0.003 A ATOM 12 C LIG 1 2.949 -4.120 -2.791 0.00 0.00 -0.004 A ATOM 13 C LIG 1 4.053 -3.873 -3.608 0.00 0.00 -0.003 A ATOM 14 C LIG 1 5.117 -4.774 -3.634 0.00 0.00 -0.000 A ENDBRANCH 1 12 BRANCH 1 15 ATOM 15 N LIG 1 2.011 -2.130 -1.731 0.00 0.00 -0.264 NA ATOM 16 C LIG 1 2.649 -2.721 -0.548 0.00 0.00 +0.090 C ATOM 17 C LIG 1 2.877 -1.661 0.535 0.00 0.00 +0.090 C ATOM 18 N LIG 1 1.613 -1.012 0.905 0.00 0.00 -0.268 NA ATOM 19 C LIG 1 0.973 -0.423 -0.278 0.00 0.00 +0.090 C ATOM 20 C LIG 1 0.747 -1.482 -1.361 0.00 0.00 +0.090 C BRANCH 18 21 ATOM 21 C LIG 1 1.832 0.001 1.936 0.00 0.00 +0.105 C BRANCH 21 22 ATOM 22 C LIG 1 0.549 0.217 2.717 0.00 0.00 +0.160 C BRANCH 22 23 ATOM 23 O LIG 1 0.776 1.177 3.742 0.00 0.00 -0.349 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.400 1.415 4.503 0.00 0.00 +0.178 C BRANCH 24 25 ATOM 25 C LIG 1 -0.089 2.425 5.591 0.00 0.00 +0.214 C BRANCH 25 26 ATOM 26 O LIG 1 0.919 1.896 6.442 0.00 0.00 -0.218 OA ATOM 27 H LIG 1 1.091 2.567 7.122 0.00 0.00 +0.000 HD ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 1 15 TORSDOF 9 ENDMDL MODEL 1383 REMARK Name = DCSD001550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.082 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.043 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.209 A ATOM 5 F LIG 1 1.772 -1.105 4.016 0.00 0.00 -0.198 F ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.317 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.078 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 N LIG 1 -0.335 0.101 2.637 0.00 0.00 +0.083 N ATOM 12 O LIG 1 -0.357 0.074 3.892 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 -1.255 0.630 1.967 0.00 0.00 -0.576 OA ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 1384 REMARK Name = DCSD001551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.162 -3.500 0.019 0.00 0.00 +0.037 A ATOM 2 C LIG 1 6.123 -4.147 1.251 0.00 0.00 +0.171 A ATOM 3 F LIG 1 7.253 -4.605 1.805 0.00 0.00 -0.202 F ATOM 4 C LIG 1 4.908 -4.314 1.904 0.00 0.00 +0.203 A ATOM 5 F LIG 1 4.878 -4.939 3.090 0.00 0.00 -0.199 F ATOM 6 C LIG 1 3.727 -3.836 1.327 0.00 0.00 +0.184 A ATOM 7 C LIG 1 3.744 -3.181 0.083 0.00 0.00 +0.100 A ATOM 8 N LIG 1 2.538 -2.694 -0.502 0.00 0.00 -0.325 N ATOM 9 C LIG 1 2.522 -2.115 -1.653 0.00 0.00 +0.086 C ATOM 10 C LIG 1 3.753 -1.910 -2.469 0.00 0.00 +0.132 C ATOM 11 C LIG 1 5.053 -2.336 -1.861 0.00 0.00 +0.205 C ATOM 12 O LIG 1 6.132 -2.136 -2.410 0.00 0.00 -0.286 OA ATOM 13 C LIG 1 4.978 -3.022 -0.561 0.00 0.00 +0.060 A ENDROOT BRANCH 8 14 ATOM 14 C LIG 1 1.220 -2.830 0.196 0.00 0.00 +0.086 C ATOM 15 C LIG 1 0.135 -1.848 -0.137 0.00 0.00 +0.025 C ATOM 16 C LIG 1 0.830 -1.776 1.191 0.00 0.00 +0.025 C ENDBRANCH 8 14 BRANCH 6 17 ATOM 17 O LIG 1 2.605 -4.072 2.069 0.00 0.00 -0.468 OA ATOM 18 C LIG 1 2.294 -5.433 2.353 0.00 0.00 +0.253 C ENDBRANCH 6 17 BRANCH 10 19 ATOM 19 C LIG 1 3.573 -2.499 -3.837 0.00 0.00 +0.346 C ATOM 20 O LIG 1 3.964 -3.613 -4.160 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 2.918 -1.608 -4.634 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 2.679 -2.044 -5.976 0.00 0.00 +0.209 C ATOM 23 C LIG 1 1.949 -0.951 -6.727 0.00 0.00 +0.051 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 10 19 TORSDOF 5 ENDMDL MODEL 1385 REMARK Name = DCSD001552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.269 C ATOM 2 O LIG 1 2.223 -2.045 4.780 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.100 -0.009 4.721 0.00 0.00 -0.175 N ATOM 4 H LIG 1 0.759 0.703 4.080 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 2.140 -0.894 -0.092 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.049 0.278 0.658 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.922 0.210 2.045 0.00 0.00 +0.005 A ATOM 8 C LIG 1 1.887 -1.030 2.683 0.00 0.00 +0.055 A ATOM 9 C LIG 1 1.979 -2.202 1.932 0.00 0.00 +0.005 A ATOM 10 C LIG 1 2.106 -2.135 0.545 0.00 0.00 +0.000 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 0.851 0.229 6.096 0.00 0.00 +0.074 A ATOM 12 C LIG 1 0.177 1.384 6.493 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -0.068 1.619 7.846 0.00 0.00 +0.019 A ATOM 14 C LIG 1 0.361 0.698 8.802 0.00 0.00 +0.089 A ATOM 15 C LIG 1 1.035 -0.457 8.405 0.00 0.00 +0.019 A ATOM 16 C LIG 1 1.280 -0.691 7.052 0.00 0.00 +0.018 A BRANCH 14 17 ATOM 17 N LIG 1 0.111 0.935 10.170 0.00 0.00 -0.128 N ATOM 18 H LIG 1 -0.414 1.742 10.437 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 0.381 0.244 10.841 0.00 0.00 +0.000 HD ENDBRANCH 14 17 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 1386 REMARK Name = DCSD001553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.200 -0.098 0.409 0.00 0.00 +0.206 A ATOM 2 N LIG 1 3.337 0.004 1.741 0.00 0.00 -0.168 NA ATOM 3 C LIG 1 2.166 0.104 2.391 0.00 0.00 +0.373 A ATOM 4 N LIG 1 0.942 0.110 1.839 0.00 0.00 -0.155 NA ATOM 5 C LIG 1 0.960 0.001 0.501 0.00 0.00 +0.262 A ATOM 6 N LIG 1 2.047 -0.106 -0.280 0.00 0.00 -0.189 NA ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.291 0.000 -0.152 0.00 0.00 -0.086 N ATOM 8 H LIG 1 -1.122 0.126 0.389 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.319 -0.032 -1.151 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 3 10 ATOM 10 O LIG 1 2.227 0.212 3.760 0.00 0.00 -0.242 OA ATOM 11 H LIG 1 1.333 0.278 4.119 0.00 0.00 +0.000 HD ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 1387 REMARK Name = DCSD001554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.271 4.517 4.445 0.00 0.00 +0.146 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -4.580 1.453 7.196 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -4.631 2.795 7.572 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -4.208 3.784 6.683 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -3.735 3.431 5.420 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -3.684 2.088 5.045 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -4.107 1.099 5.933 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -4.356 5.072 3.524 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -5.472 5.738 4.340 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.595 6.254 3.443 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.149 5.153 2.545 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.046 4.484 1.731 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.922 3.965 2.625 0.00 0.00 +0.003 C ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 O LIG 1 -2.844 5.627 5.262 0.00 0.00 -0.221 OA ATOM 15 H LIG 1 -2.128 5.283 5.811 0.00 0.00 +0.000 HD ENDBRANCH 1 14 BRANCH 1 16 ATOM 16 C LIG 1 -2.029 4.051 3.634 0.00 0.00 +0.052 C BRANCH 16 17 ATOM 17 C LIG 1 -1.242 5.178 2.959 0.00 0.00 +0.075 C BRANCH 17 18 ATOM 18 N LIG 1 -0.099 4.626 2.233 0.00 0.00 -0.273 NA ATOM 19 C LIG 1 -0.542 3.984 0.988 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.637 3.358 0.240 0.00 0.00 +0.017 C ATOM 21 C LIG 1 1.728 4.386 -0.036 0.00 0.00 +0.003 C ATOM 22 C LIG 1 2.121 5.104 1.251 0.00 0.00 +0.017 C ATOM 23 C LIG 1 0.896 5.674 1.966 0.00 0.00 +0.072 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 6 ENDMDL MODEL 1388 REMARK Name = DCSD001555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -1.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 O LIG 1 3.892 -2.145 -0.065 0.00 0.00 -1.000 OA ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 5 O LIG 1 3.819 -2.193 2.699 0.00 0.00 -1.000 OA ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 -0.287 0.165 -0.198 0.00 0.00 +0.000 C ATOM 10 O LIG 1 -0.224 0.171 -1.485 0.00 0.00 +0.000 OA ATOM 11 O LIG 1 -1.271 0.686 0.449 0.00 0.00 +0.000 OA ENDBRANCH 8 9 BRANCH 6 12 ATOM 12 O LIG 1 1.709 -1.073 4.040 0.00 0.00 +0.000 OA ATOM 13 H LIG 1 2.482 -1.511 4.424 0.00 0.00 +0.000 HD ENDBRANCH 6 12 TORSDOF 2 ENDMDL MODEL 1389 REMARK Name = DCSD001556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.690 0.253 0.308 0.00 0.00 +0.244 C ATOM 2 BR LIG 1 1.184 1.635 -0.985 0.00 0.00 -0.046 Br ATOM 3 BR LIG 1 0.078 1.011 2.004 0.00 0.00 -0.046 Br ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.475 -0.523 -0.285 0.00 0.00 +0.293 C ATOM 5 O LIG 1 -0.422 -1.732 -0.518 0.00 0.00 -0.269 OA ATOM 6 N LIG 1 -1.606 0.222 -0.548 0.00 0.00 -0.085 N ATOM 7 H LIG 1 -2.442 -0.194 -0.944 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -1.635 1.216 -0.351 0.00 0.00 +0.000 HD ENDBRANCH 1 4 BRANCH 1 9 ATOM 9 C LIG 1 1.856 -0.600 0.562 0.00 0.00 +0.102 C ATOM 10 N LIG 1 2.779 -1.276 0.762 0.00 0.00 -0.194 NA ENDBRANCH 1 9 TORSDOF 2 ENDMDL MODEL 1390 REMARK Name = DCSD001557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.152 -0.057 0.094 0.00 0.00 +0.145 C ENDROOT BRANCH 1 2 ATOM 2 S LIG 1 0.411 -1.743 0.713 0.00 0.00 -0.023 S BRANCH 2 3 ATOM 3 C LIG 1 -1.037 -2.436 0.178 0.00 0.00 +0.134 C ATOM 4 N LIG 1 -2.030 -2.912 -0.188 0.00 0.00 -0.184 NA ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 S LIG 1 1.573 0.998 0.495 0.00 0.00 -0.023 S BRANCH 5 6 ATOM 6 C LIG 1 1.029 2.437 -0.208 0.00 0.00 +0.134 C ATOM 7 N LIG 1 0.658 3.425 -0.690 0.00 0.00 -0.184 NA ENDBRANCH 5 6 ENDBRANCH 1 5 TORSDOF 4 ENDMDL MODEL 1391 REMARK Name = DCSD001558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.505 -0.252 -0.130 0.00 0.00 +0.354 C ATOM 2 BR LIG 1 -1.760 -0.798 -1.533 0.00 0.00 +0.007 Br ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -1.200 -0.715 1.148 0.00 0.00 +0.062 N ATOM 4 O LIG 1 -0.892 -1.827 1.600 0.00 0.00 +0.036 OA ATOM 5 O LIG 1 -2.017 0.053 1.675 0.00 0.00 -0.580 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 -0.370 1.274 -0.122 0.00 0.00 +0.272 C BRANCH 6 7 ATOM 7 O LIG 1 0.576 1.697 -1.099 0.00 0.00 -0.212 OA ATOM 8 H LIG 1 0.616 2.665 -1.045 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 0.818 -0.995 -0.333 0.00 0.00 +0.272 C BRANCH 9 10 ATOM 10 O LIG 1 1.741 -0.647 0.693 0.00 0.00 -0.212 OA ATOM 11 H LIG 1 2.555 -1.144 0.515 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1392 REMARK Name = DCSD001560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.677 0.430 1.287 0.00 0.00 +0.048 C ATOM 2 C LIG 1 -0.138 -0.135 0.125 0.00 0.00 +0.216 C ENDROOT BRANCH 2 3 ATOM 3 P LIG 1 -0.891 1.283 -0.949 0.00 0.00 +0.151 P ATOM 4 O LIG 1 0.359 2.017 -1.419 0.00 0.00 -0.457 OA ATOM 5 O LIG 1 -1.760 2.034 0.053 0.00 0.00 -0.355 OA ATOM 6 O LIG 1 -1.647 0.514 -2.026 0.00 0.00 -0.355 OA ENDBRANCH 2 3 BRANCH 2 7 ATOM 7 P LIG 1 0.840 -1.539 -0.778 0.00 0.00 +0.151 P ATOM 8 O LIG 1 1.052 -2.564 0.330 0.00 0.00 -0.457 OA ATOM 9 O LIG 1 -0.125 -1.954 -1.881 0.00 0.00 -0.355 OA ATOM 10 O LIG 1 2.090 -0.801 -1.241 0.00 0.00 -0.355 OA ENDBRANCH 2 7 BRANCH 2 11 ATOM 11 O LIG 1 -1.287 -0.821 0.614 0.00 0.00 -0.211 OA ATOM 12 H LIG 1 -1.774 -1.162 -0.155 0.00 0.00 +0.000 HD ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 1393 REMARK Name = DCSD001561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.265 1.154 -0.587 0.00 0.00 +0.081 A ATOM 2 C LIG 1 0.152 0.796 0.773 0.00 0.00 +0.268 A ATOM 3 O LIG 1 0.370 1.510 1.729 0.00 0.00 -0.266 OA ATOM 4 N LIG 1 0.309 -0.741 0.896 0.00 0.00 -0.264 N ATOM 5 S LIG 1 -0.050 -1.485 -0.595 0.00 0.00 +0.005 S ATOM 6 C LIG 1 0.736 -1.405 2.111 0.00 0.00 +0.142 C ATOM 7 C LIG 1 -0.389 0.053 -1.339 0.00 0.00 +0.108 A ATOM 8 CL LIG 1 -0.863 0.118 -2.987 0.00 0.00 -0.073 Cl ENDROOT TORSDOF 0 ENDMDL MODEL 1394 REMARK Name = DCSD001562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.659 -0.139 1.396 0.00 0.00 +0.366 A ATOM 2 O LIG 1 -1.178 -0.248 2.495 0.00 0.00 -0.243 OA ATOM 3 N LIG 1 0.181 -1.341 0.835 0.00 0.00 -0.150 N ATOM 4 CL LIG 1 0.375 -2.780 1.730 0.00 0.00 +0.027 Cl ATOM 5 C LIG 1 0.835 -1.169 -0.582 0.00 0.00 +0.366 A ATOM 6 O LIG 1 1.491 -2.089 -1.042 0.00 0.00 -0.243 OA ATOM 7 N LIG 1 0.677 0.143 -1.432 0.00 0.00 -0.150 N ATOM 8 CL LIG 1 1.401 0.295 -2.969 0.00 0.00 +0.027 Cl ATOM 9 C LIG 1 -0.176 1.308 -0.813 0.00 0.00 +0.366 A ATOM 10 O LIG 1 -0.315 2.336 -1.454 0.00 0.00 -0.243 OA ATOM 11 N LIG 1 -0.857 1.199 0.598 0.00 0.00 -0.150 N ATOM 12 CL LIG 1 -1.776 2.485 1.238 0.00 0.00 +0.027 Cl ENDROOT TORSDOF 0 ENDMDL MODEL 1395 REMARK Name = DCSD001563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.985 1.927 8.097 0.00 0.00 +0.139 A ATOM 2 C LIG 1 -7.163 0.919 7.149 0.00 0.00 +0.037 A ATOM 3 C LIG 1 -6.054 0.292 6.581 0.00 0.00 -0.001 A ATOM 4 C LIG 1 -4.767 0.674 6.960 0.00 0.00 -0.020 A ATOM 5 C LIG 1 -4.589 1.682 7.908 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -5.698 2.308 8.476 0.00 0.00 +0.037 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -8.067 2.537 8.652 0.00 0.00 -0.471 OA BRANCH 7 8 ATOM 8 C LIG 1 -9.354 2.098 8.219 0.00 0.00 +0.232 C BRANCH 8 12 ATOM 9 C LIG 1 -12.367 4.411 10.213 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -11.851 4.843 8.992 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -10.871 4.091 8.344 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -10.408 2.907 8.917 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -10.924 2.475 10.138 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -11.904 3.227 10.787 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 15 ATOM 15 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 15 16 ATOM 16 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C BRANCH 16 17 ATOM 17 N LIG 1 -1.911 0.005 4.588 0.00 0.00 -0.159 N ATOM 18 H LIG 1 -2.043 -0.756 3.930 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -0.623 0.324 4.964 0.00 0.00 +0.421 C ATOM 20 O LIG 1 -0.303 1.213 5.746 0.00 0.00 -0.225 OA BRANCH 19 21 ATOM 21 O LIG 1 0.263 -0.506 4.332 0.00 0.00 -0.441 OA BRANCH 21 22 ATOM 22 C LIG 1 1.644 -0.290 4.629 0.00 0.00 +0.138 C ATOM 23 C LIG 1 2.016 1.131 4.207 0.00 0.00 +0.044 C ATOM 24 C LIG 1 2.450 -1.315 3.835 0.00 0.00 +0.044 C ATOM 25 C LIG 1 1.855 -0.486 6.130 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 26 ATOM 26 C LIG 1 -4.033 0.672 3.873 0.00 0.00 +0.385 C ATOM 27 OXT LIG 1 -4.310 1.791 3.359 0.00 0.00 -0.244 OA ATOM 28 O LIG 1 -4.432 -0.482 3.542 0.00 0.00 -0.244 OA ENDBRANCH 16 26 ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 9 ENDMDL MODEL 1396 REMARK Name = DCSD001564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 -0.000 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 -0.004 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 -0.020 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 -0.004 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 -0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 5.257 -4.643 -1.109 0.00 0.00 +0.057 C BRANCH 11 12 ATOM 12 CA LIG 1 6.280 -4.571 0.031 0.00 0.00 +0.199 C BRANCH 12 13 ATOM 13 N LIG 1 7.619 -4.959 -0.485 0.00 0.00 -0.120 NA ATOM 14 H1 LIG 1 8.400 -4.630 0.018 0.00 0.00 +0.000 HD ATOM 15 H2 LIG 1 7.642 -5.674 -1.162 0.00 0.00 +0.000 HD ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C LIG 1 6.527 -3.183 0.641 0.00 0.00 +0.382 C ATOM 17 OXT LIG 1 6.387 -3.091 1.892 0.00 0.00 -0.244 OA ATOM 18 O LIG 1 6.839 -2.289 -0.198 0.00 0.00 -0.244 OA ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 6 11 TORSDOF 4 ENDMDL MODEL 1397 REMARK Name = DCSD001565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.508 -4.283 -2.607 0.00 0.00 -0.305 N ATOM 2 C LIG 1 -4.041 -4.300 -1.415 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -2.547 -4.179 -1.435 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -2.152 -4.105 -2.868 0.00 0.00 -0.223 NA ATOM 5 C LIG 1 -3.266 -4.163 -3.518 0.00 0.00 +0.179 C ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -5.842 -4.333 -3.183 0.00 0.00 +0.126 C BRANCH 6 10 ATOM 7 C LIG 1 -5.377 -4.084 -7.499 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -5.596 -2.926 -6.753 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -5.746 -3.006 -5.369 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -5.675 -4.244 -4.730 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -5.455 -5.402 -5.476 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -5.306 -5.322 -6.861 0.00 0.00 -0.000 A ENDBRANCH 6 10 BRANCH 6 13 ATOM 13 C LIG 1 -6.626 -3.113 -2.612 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -5.937 -1.969 -2.210 0.00 0.00 -0.002 A ATOM 15 C LIG 1 -6.638 -0.876 -1.699 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -8.027 -0.928 -1.589 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -8.716 -2.073 -1.991 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -8.015 -3.165 -2.503 0.00 0.00 -0.002 A ENDBRANCH 6 13 BRANCH 6 19 ATOM 19 C LIG 1 -6.468 -5.692 -2.749 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -5.763 -6.543 -1.897 0.00 0.00 -0.002 A ATOM 21 C LIG 1 -6.323 -7.760 -1.509 0.00 0.00 -0.000 A ATOM 22 C LIG 1 -7.587 -8.127 -1.972 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.291 -7.276 -2.824 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -7.731 -6.058 -3.212 0.00 0.00 -0.002 A ENDBRANCH 6 19 ENDBRANCH 1 6 BRANCH 2 25 ATOM 25 C LIG 1 -4.902 -4.379 -0.195 0.00 0.00 +0.079 C BRANCH 25 26 ATOM 26 CA LIG 1 -4.726 -3.177 0.740 0.00 0.00 +0.207 C BRANCH 26 27 ATOM 27 N LIG 1 -5.892 -2.996 1.574 0.00 0.00 -0.159 N ATOM 28 H LIG 1 -6.418 -3.820 1.846 0.00 0.00 +0.000 HD ATOM 29 C LIG 1 -6.330 -1.767 2.020 0.00 0.00 +0.422 C ATOM 30 O LIG 1 -5.802 -0.686 1.776 0.00 0.00 -0.225 OA BRANCH 29 31 ATOM 31 O LIG 1 -7.458 -1.915 2.789 0.00 0.00 -0.433 OA BRANCH 31 32 ATOM 32 C LIG 1 -8.020 -0.727 3.318 0.00 0.00 +0.219 C BRANCH 32 33 ATOM 33 C LIG 1 -9.253 -1.093 4.135 0.00 0.00 +0.088 C ATOM 34 C LIG 1 -10.261 -1.912 3.341 0.00 0.00 -0.015 A ATOM 35 C LIG 1 -10.495 -3.154 3.974 0.00 0.00 -0.004 A ATOM 36 C LIG 1 -9.681 -3.230 5.168 0.00 0.00 -0.004 A ATOM 37 C LIG 1 -9.559 -4.236 6.113 0.00 0.00 -0.000 A ATOM 38 C LIG 1 -8.683 -4.036 7.184 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.946 -2.846 7.302 0.00 0.00 -0.000 A ATOM 40 C LIG 1 -8.069 -1.832 6.350 0.00 0.00 -0.004 A ATOM 41 C LIG 1 -11.388 -4.064 3.432 0.00 0.00 -0.000 A ATOM 42 C LIG 1 -12.050 -3.720 2.250 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -11.819 -2.483 1.627 0.00 0.00 -0.000 A ATOM 44 C LIG 1 -10.919 -1.565 2.173 0.00 0.00 -0.004 A ATOM 45 C LIG 1 -8.934 -2.036 5.287 0.00 0.00 -0.015 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 46 ATOM 46 C LIG 1 -3.463 -3.269 1.616 0.00 0.00 +0.385 C ATOM 47 OXT LIG 1 -2.644 -2.318 1.452 0.00 0.00 -0.244 OA ATOM 48 O LIG 1 -3.387 -4.262 2.392 0.00 0.00 -0.244 OA ENDBRANCH 26 46 ENDBRANCH 25 26 ENDBRANCH 2 25 TORSDOF 11 ENDMDL MODEL 1398 REMARK Name = DCSD001566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N PHE A 1 1.602 -0.673 -1.117 0.00 0.00 -0.159 N ATOM 2 H PHE A 1 1.903 -1.641 -1.048 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 2.564 0.295 -1.314 0.00 0.00 +0.422 C ATOM 4 O UNK A 0 2.357 1.500 -1.417 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA PHE A 1 0.190 -0.390 -1.003 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 C PHE A 1 -0.468 -1.610 -1.662 0.00 0.00 +0.385 C ATOM 7 OXT PHE A 1 -1.108 -1.391 -2.728 0.00 0.00 -0.244 OA ATOM 8 O PHE A 1 -0.290 -2.700 -1.044 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB PHE A 1 -0.149 -0.141 0.468 0.00 0.00 +0.060 C BRANCH 9 13 ATOM 10 CZ PHE A 1 -4.278 0.856 1.081 0.00 0.00 +0.000 A ATOM 11 CE2 PHE A 1 -3.869 -0.477 1.118 0.00 0.00 -0.000 A ATOM 12 CD2 PHE A 1 -2.527 -0.801 0.919 0.00 0.00 -0.004 A ATOM 13 CG PHE A 1 -1.594 0.208 0.682 0.00 0.00 -0.020 A ATOM 14 CD1 PHE A 1 -2.003 1.541 0.645 0.00 0.00 -0.004 A ATOM 15 CE1 PHE A 1 -3.345 1.865 0.844 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 16 ATOM 16 O UNK A 0 3.798 -0.289 -1.379 0.00 0.00 -0.428 OA BRANCH 16 17 ATOM 17 C UNK A 0 4.900 0.603 -1.582 0.00 0.00 +0.237 C BRANCH 17 18 ATOM 18 C UNK A 0 6.171 -0.193 -1.629 0.00 0.00 +0.021 A ATOM 19 C UNK A 0 6.641 -0.686 -2.846 0.00 0.00 -0.001 A ATOM 20 C UNK A 0 7.822 -1.426 -2.890 0.00 0.00 -0.000 A ATOM 21 C UNK A 0 8.534 -1.674 -1.717 0.00 0.00 +0.000 A ATOM 22 C UNK A 0 8.065 -1.181 -0.499 0.00 0.00 -0.000 A ATOM 23 C UNK A 0 6.884 -0.441 -0.455 0.00 0.00 -0.001 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 7 ENDMDL MODEL 1399 REMARK Name = DCSD001567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.556 -3.832 -5.763 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.646 -2.793 -6.764 0.00 0.00 -0.159 N ATOM 3 H LIG 1 0.204 -2.514 -7.242 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.823 -2.161 -7.106 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -2.926 -2.387 -6.619 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.579 -1.232 -8.078 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.718 -0.493 -8.534 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -3.731 -1.473 -9.123 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -2.233 0.485 -9.602 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -3.316 0.261 -7.347 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -0.123 -5.157 -6.415 0.00 0.00 +0.384 C ATOM 12 OXT LIG 1 -0.963 -6.100 -6.385 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 1.044 -5.142 -6.903 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 0.357 -3.403 -4.609 0.00 0.00 +0.045 C BRANCH 14 15 ATOM 15 C LIG 1 -0.303 -2.375 -3.685 0.00 0.00 +0.112 C BRANCH 15 16 ATOM 16 C LIG 1 -1.547 -2.925 -3.026 0.00 0.00 +0.317 C ATOM 17 O LIG 1 -1.586 -3.912 -2.304 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 O LIG 1 -2.611 -2.138 -3.364 0.00 0.00 -0.444 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.870 -2.531 -2.807 0.00 0.00 +0.235 C BRANCH 19 23 ATOM 20 C LIG 1 -6.900 0.203 -4.130 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.616 -0.939 -4.879 0.00 0.00 -0.000 A ATOM 22 C LIG 1 -5.631 -1.828 -4.448 0.00 0.00 -0.001 A ATOM 23 C LIG 1 -4.930 -1.575 -3.269 0.00 0.00 +0.021 A ATOM 24 C LIG 1 -5.214 -0.433 -2.521 0.00 0.00 -0.001 A ATOM 25 C LIG 1 -6.199 0.456 -2.951 0.00 0.00 -0.000 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 10 ENDMDL MODEL 1400 REMARK Name = DCSD001568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.316 2.619 1.287 0.00 0.00 +0.177 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.893 1.019 0.168 0.00 0.00 -0.194 N ATOM 3 H LIG 1 1.678 1.817 -0.422 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.812 1.183 1.196 0.00 0.00 +0.262 C ATOM 5 O LIG 1 3.159 0.301 1.978 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 1.229 -0.236 -0.101 0.00 0.00 +0.198 C BRANCH 6 7 ATOM 7 C LIG 1 -0.201 -0.035 -0.585 0.00 0.00 +0.337 C ATOM 8 O LIG 1 -0.671 1.074 -0.817 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 -0.873 -1.214 -0.705 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 -2.234 -1.112 -1.137 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 2.042 -1.119 -1.060 0.00 0.00 +0.059 C BRANCH 11 15 ATOM 12 C LIG 1 2.558 0.517 -5.005 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.490 0.797 -4.007 0.00 0.00 -0.000 A ATOM 14 C LIG 1 3.323 0.267 -2.728 0.00 0.00 -0.004 A ATOM 15 C LIG 1 2.223 -0.544 -2.447 0.00 0.00 -0.020 A ATOM 16 C LIG 1 1.290 -0.824 -3.446 0.00 0.00 -0.004 A ATOM 17 C LIG 1 1.458 -0.293 -4.725 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 18 ATOM 18 N LIG 1 4.682 2.565 1.741 0.00 0.00 -0.161 N ATOM 19 H LIG 1 4.858 2.644 2.740 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 5.767 2.412 0.900 0.00 0.00 +0.422 C ATOM 21 O LIG 1 5.714 2.305 -0.321 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O LIG 1 6.921 2.398 1.631 0.00 0.00 -0.428 OA BRANCH 22 23 ATOM 23 C LIG 1 8.133 2.245 0.882 0.00 0.00 +0.237 C BRANCH 23 24 ATOM 24 C LIG 1 9.297 2.249 1.828 0.00 0.00 +0.021 A ATOM 25 C LIG 1 9.754 1.051 2.377 0.00 0.00 -0.001 A ATOM 26 C LIG 1 10.836 1.054 3.257 0.00 0.00 -0.000 A ATOM 27 C LIG 1 11.462 2.256 3.588 0.00 0.00 +0.000 A ATOM 28 C LIG 1 11.005 3.455 3.039 0.00 0.00 -0.000 A ATOM 29 C LIG 1 9.923 3.451 2.159 0.00 0.00 -0.001 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 1 18 BRANCH 1 30 ATOM 30 C LIG 1 2.424 3.439 2.229 0.00 0.00 +0.043 C BRANCH 30 31 ATOM 31 C LIG 1 1.114 3.898 1.585 0.00 0.00 +0.112 C BRANCH 31 32 ATOM 32 C LIG 1 1.327 4.804 0.392 0.00 0.00 +0.317 C ATOM 33 O LIG 1 1.908 5.880 0.419 0.00 0.00 -0.250 OA BRANCH 32 34 ATOM 34 O LIG 1 0.794 4.210 -0.717 0.00 0.00 -0.456 OA BRANCH 34 35 ATOM 35 C LIG 1 0.946 4.939 -1.939 0.00 0.00 +0.136 C ATOM 36 C LIG 1 0.244 6.288 -1.792 0.00 0.00 +0.044 C ATOM 37 C LIG 1 0.299 4.114 -3.050 0.00 0.00 +0.044 C ATOM 38 C LIG 1 2.438 5.127 -2.210 0.00 0.00 +0.044 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 15 ENDMDL MODEL 1401 REMARK Name = DCSD001569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.376 2.586 0.946 0.00 0.00 +0.187 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.802 0.753 0.792 0.00 0.00 -0.194 N ATOM 3 H LIG 1 1.555 1.058 1.728 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.790 1.451 0.110 0.00 0.00 +0.262 C ATOM 5 O LIG 1 3.181 1.187 -1.025 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 1.107 -0.384 0.234 0.00 0.00 +0.198 C BRANCH 6 7 ATOM 7 C LIG 1 0.775 -1.428 1.292 0.00 0.00 +0.337 C ATOM 8 O LIG 1 0.984 -1.249 2.487 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 0.247 -2.561 0.748 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 -0.076 -3.603 1.675 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 -0.135 0.040 -0.565 0.00 0.00 +0.059 C BRANCH 11 15 ATOM 12 C LIG 1 -3.207 1.944 1.768 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -2.204 2.712 1.176 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -1.208 2.094 0.419 0.00 0.00 -0.004 A ATOM 15 C LIG 1 -1.215 0.709 0.255 0.00 0.00 -0.020 A ATOM 16 C LIG 1 -2.218 -0.059 0.847 0.00 0.00 -0.004 A ATOM 17 C LIG 1 -3.214 0.559 1.603 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 18 ATOM 18 N LIG 1 3.777 3.638 0.011 0.00 0.00 -0.161 N ATOM 19 H LIG 1 4.717 3.627 -0.349 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 2.933 4.636 -0.396 0.00 0.00 +0.422 C ATOM 21 O LIG 1 1.766 4.788 -0.051 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O LIG 1 3.599 5.457 -1.263 0.00 0.00 -0.428 OA BRANCH 22 23 ATOM 23 C LIG 1 2.847 6.559 -1.782 0.00 0.00 +0.237 C BRANCH 23 24 ATOM 24 C LIG 1 3.719 7.353 -2.710 0.00 0.00 +0.021 A ATOM 25 C LIG 1 3.761 7.037 -4.068 0.00 0.00 -0.001 A ATOM 26 C LIG 1 4.571 7.774 -4.931 0.00 0.00 -0.000 A ATOM 27 C LIG 1 5.340 8.828 -4.436 0.00 0.00 +0.000 A ATOM 28 C LIG 1 5.298 9.144 -3.079 0.00 0.00 -0.000 A ATOM 29 C LIG 1 4.487 8.406 -2.216 0.00 0.00 -0.001 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 1 18 BRANCH 1 30 ATOM 30 C LIG 1 4.594 2.089 1.725 0.00 0.00 +0.141 C BRANCH 30 31 ATOM 31 C LIG 1 4.173 1.398 3.001 0.00 0.00 +0.319 C ATOM 32 O LIG 1 4.011 0.188 3.098 0.00 0.00 -0.250 OA BRANCH 31 33 ATOM 33 O LIG 1 4.040 2.312 4.004 0.00 0.00 -0.456 OA BRANCH 33 34 ATOM 34 C LIG 1 3.675 1.777 5.280 0.00 0.00 +0.136 C ATOM 35 C LIG 1 2.321 1.081 5.147 0.00 0.00 +0.044 C ATOM 36 C LIG 1 3.585 2.945 6.260 0.00 0.00 +0.044 C ATOM 37 C LIG 1 4.755 0.788 5.720 0.00 0.00 +0.044 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 14 ENDMDL MODEL 1402 REMARK Name = DCSD001570 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.266 -1.073 -0.035 0.00 0.00 -0.239 NA ATOM 2 C LIG 1 -0.555 -0.204 1.113 0.00 0.00 +0.243 C ATOM 3 C LIG 1 -0.241 1.209 0.614 0.00 0.00 +0.190 C ATOM 4 C LIG 1 0.586 1.016 -0.657 0.00 0.00 +0.164 C ATOM 5 C LIG 1 0.922 -0.480 -0.675 0.00 0.00 +0.119 C ENDROOT BRANCH 2 6 ATOM 6 O LIG 1 -1.917 -0.250 1.523 0.00 0.00 -0.202 OA ATOM 7 H LIG 1 -2.451 -0.026 0.743 0.00 0.00 +0.000 HD ENDBRANCH 2 6 BRANCH 1 8 ATOM 8 C LIG 1 -0.062 -2.460 0.371 0.00 0.00 +0.101 C BRANCH 8 12 ATOM 9 C LIG 1 -3.779 -4.533 0.924 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -3.159 -4.533 -0.325 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.951 -3.859 -0.505 0.00 0.00 -0.003 A ATOM 12 C LIG 1 -1.362 -3.185 0.566 0.00 0.00 -0.006 A ATOM 13 C LIG 1 -1.982 -3.185 1.815 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -3.190 -3.859 1.995 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 1 8 BRANCH 3 15 ATOM 15 O LIG 1 0.549 1.890 1.582 0.00 0.00 -0.345 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.259 2.497 2.581 0.00 0.00 +0.169 C BRANCH 16 17 ATOM 17 C LIG 1 0.626 3.196 3.570 0.00 0.00 +0.007 A ATOM 18 C LIG 1 0.978 4.531 3.368 0.00 0.00 -0.002 A ATOM 19 C LIG 1 1.802 5.182 4.287 0.00 0.00 -0.000 A ATOM 20 C LIG 1 2.273 4.498 5.407 0.00 0.00 +0.000 A ATOM 21 C LIG 1 1.921 3.164 5.609 0.00 0.00 -0.000 A ATOM 22 C LIG 1 1.098 2.513 4.691 0.00 0.00 -0.002 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 3 15 BRANCH 4 23 ATOM 23 O LIG 1 -0.218 1.391 -1.771 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.251 2.802 -1.938 0.00 0.00 +0.169 C BRANCH 24 25 ATOM 25 C LIG 1 -1.110 3.135 -3.123 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -2.477 3.353 -2.952 0.00 0.00 -0.002 A ATOM 27 C LIG 1 -3.277 3.662 -4.053 0.00 0.00 -0.000 A ATOM 28 C LIG 1 -2.709 3.753 -5.323 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -1.342 3.535 -5.494 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -0.543 3.226 -4.394 0.00 0.00 -0.002 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 BRANCH 5 31 ATOM 31 C LIG 1 1.201 -1.040 -2.066 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 O LIG 1 2.299 -0.338 -2.623 0.00 0.00 -0.347 OA BRANCH 32 33 ATOM 33 C LIG 1 2.618 -0.809 -3.927 0.00 0.00 +0.169 C BRANCH 33 34 ATOM 34 C LIG 1 3.784 -0.028 -4.458 0.00 0.00 +0.007 A ATOM 35 C LIG 1 5.085 -0.474 -4.227 0.00 0.00 -0.002 A ATOM 36 C LIG 1 6.169 0.252 -4.720 0.00 0.00 -0.000 A ATOM 37 C LIG 1 5.952 1.424 -5.444 0.00 0.00 +0.000 A ATOM 38 C LIG 1 4.652 1.871 -5.675 0.00 0.00 -0.000 A ATOM 39 C LIG 1 3.567 1.145 -5.182 0.00 0.00 -0.002 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 13 ENDMDL MODEL 1403 REMARK Name = DCSD001571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.376 2.586 0.946 0.00 0.00 +0.187 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.802 0.753 0.792 0.00 0.00 -0.194 N ATOM 3 H LIG 1 1.555 1.058 1.728 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.790 1.451 0.110 0.00 0.00 +0.262 C ATOM 5 O LIG 1 3.181 1.187 -1.025 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 1.107 -0.384 0.234 0.00 0.00 +0.198 C BRANCH 6 7 ATOM 7 C LIG 1 0.775 -1.428 1.292 0.00 0.00 +0.337 C ATOM 8 O LIG 1 0.984 -1.249 2.487 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 0.247 -2.561 0.748 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 -0.076 -3.603 1.675 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 -0.135 0.040 -0.565 0.00 0.00 +0.059 C BRANCH 11 15 ATOM 12 C LIG 1 -3.207 1.944 1.768 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -2.204 2.712 1.176 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -1.208 2.094 0.419 0.00 0.00 -0.004 A ATOM 15 C LIG 1 -1.215 0.709 0.255 0.00 0.00 -0.020 A ATOM 16 C LIG 1 -2.218 -0.059 0.847 0.00 0.00 -0.004 A ATOM 17 C LIG 1 -3.214 0.559 1.603 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 18 ATOM 18 N LIG 1 3.777 3.638 0.011 0.00 0.00 -0.161 N ATOM 19 H LIG 1 4.717 3.627 -0.349 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 2.933 4.636 -0.396 0.00 0.00 +0.421 C ATOM 21 O LIG 1 1.766 4.788 -0.051 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O LIG 1 3.599 5.457 -1.263 0.00 0.00 -0.441 OA BRANCH 22 23 ATOM 23 C LIG 1 2.847 6.559 -1.782 0.00 0.00 +0.138 C ATOM 24 C LIG 1 1.647 6.009 -2.552 0.00 0.00 +0.044 C ATOM 25 C LIG 1 3.767 7.345 -2.714 0.00 0.00 +0.044 C ATOM 26 C LIG 1 2.392 7.431 -0.614 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 1 18 BRANCH 1 27 ATOM 27 C LIG 1 4.594 2.089 1.725 0.00 0.00 +0.141 C BRANCH 27 28 ATOM 28 C LIG 1 4.173 1.398 3.001 0.00 0.00 +0.320 C ATOM 29 O LIG 1 3.472 1.919 3.858 0.00 0.00 -0.250 OA BRANCH 28 30 ATOM 30 O LIG 1 4.662 0.125 3.025 0.00 0.00 -0.443 OA BRANCH 30 31 ATOM 31 C LIG 1 4.305 -0.651 4.173 0.00 0.00 +0.235 C BRANCH 31 32 ATOM 32 C LIG 1 4.914 -2.016 4.050 0.00 0.00 +0.021 A ATOM 33 C LIG 1 6.187 -2.260 4.566 0.00 0.00 -0.001 A ATOM 34 C LIG 1 6.755 -3.529 4.452 0.00 0.00 -0.000 A ATOM 35 C LIG 1 6.049 -4.555 3.823 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.776 -4.311 3.308 0.00 0.00 -0.000 A ATOM 37 C LIG 1 4.208 -3.042 3.421 0.00 0.00 -0.001 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 14 ENDMDL MODEL 1404 REMARK Name = DCSD001572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.376 2.586 0.946 0.00 0.00 +0.187 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.777 3.638 0.011 0.00 0.00 -0.161 N ATOM 3 H LIG 1 4.717 3.627 -0.349 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.933 4.636 -0.396 0.00 0.00 +0.421 C ATOM 5 O LIG 1 1.766 4.788 -0.051 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 3.599 5.457 -1.263 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 2.847 6.559 -1.782 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.647 6.009 -2.552 0.00 0.00 +0.044 C ATOM 9 C LIG 1 3.767 7.345 -2.714 0.00 0.00 +0.044 C ATOM 10 C LIG 1 2.392 7.431 -0.614 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 2.790 1.451 0.110 0.00 0.00 +0.262 C ATOM 12 O LIG 1 3.181 1.187 -1.025 0.00 0.00 -0.272 OA ATOM 13 N LIG 1 1.802 0.753 0.792 0.00 0.00 -0.204 N ATOM 14 H LIG 1 1.555 1.058 1.728 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 1.107 -0.384 0.234 0.00 0.00 +0.115 C BRANCH 15 16 ATOM 16 C LIG 1 -0.153 0.018 -0.529 0.00 0.00 +0.023 C BRANCH 16 17 ATOM 17 C LIG 1 -1.202 0.784 0.301 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -2.412 1.207 -0.533 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -1.664 -0.083 1.476 0.00 0.00 +0.000 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 11 BRANCH 1 20 ATOM 20 C LIG 1 4.594 2.089 1.725 0.00 0.00 +0.141 C BRANCH 20 21 ATOM 21 C LIG 1 4.938 3.035 2.851 0.00 0.00 +0.320 C ATOM 22 O LIG 1 4.540 2.899 4.001 0.00 0.00 -0.250 OA BRANCH 21 23 ATOM 23 O LIG 1 5.766 4.019 2.396 0.00 0.00 -0.443 OA BRANCH 23 24 ATOM 24 C LIG 1 6.194 4.967 3.379 0.00 0.00 +0.235 C BRANCH 24 28 ATOM 25 C LIG 1 8.762 7.854 1.515 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.386 8.076 1.569 0.00 0.00 -0.000 A ATOM 27 C LIG 1 6.551 7.137 2.175 0.00 0.00 -0.001 A ATOM 28 C LIG 1 7.093 5.976 2.727 0.00 0.00 +0.021 A ATOM 29 C LIG 1 8.469 5.754 2.674 0.00 0.00 -0.001 A ATOM 30 C LIG 1 9.303 6.693 2.067 0.00 0.00 -0.000 A ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12 ENDMDL MODEL 1405 REMARK Name = DCSD001573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.316 2.619 1.287 0.00 0.00 +0.177 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.893 1.019 0.168 0.00 0.00 -0.194 N ATOM 3 H LIG 1 1.678 1.817 -0.422 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.812 1.183 1.196 0.00 0.00 +0.262 C ATOM 5 O LIG 1 3.159 0.301 1.978 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 1.229 -0.236 -0.101 0.00 0.00 +0.198 C BRANCH 6 7 ATOM 7 C LIG 1 -0.201 -0.035 -0.585 0.00 0.00 +0.337 C ATOM 8 O LIG 1 -0.671 1.074 -0.817 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 -0.873 -1.214 -0.705 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 -2.234 -1.112 -1.137 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 2.042 -1.119 -1.060 0.00 0.00 +0.059 C BRANCH 11 15 ATOM 12 C LIG 1 2.558 0.517 -5.005 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.490 0.797 -4.007 0.00 0.00 -0.000 A ATOM 14 C LIG 1 3.323 0.267 -2.728 0.00 0.00 -0.004 A ATOM 15 C LIG 1 2.223 -0.544 -2.447 0.00 0.00 -0.020 A ATOM 16 C LIG 1 1.290 -0.824 -3.446 0.00 0.00 -0.004 A ATOM 17 C LIG 1 1.458 -0.293 -4.725 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 18 ATOM 18 N LIG 1 4.682 2.565 1.741 0.00 0.00 -0.161 N ATOM 19 H LIG 1 4.858 2.644 2.740 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 5.767 2.412 0.900 0.00 0.00 +0.421 C ATOM 21 O LIG 1 5.714 2.305 -0.321 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O LIG 1 6.921 2.398 1.631 0.00 0.00 -0.441 OA BRANCH 22 23 ATOM 23 C LIG 1 8.133 2.245 0.882 0.00 0.00 +0.138 C ATOM 24 C LIG 1 8.080 0.910 0.140 0.00 0.00 +0.044 C ATOM 25 C LIG 1 9.293 2.262 1.875 0.00 0.00 +0.044 C ATOM 26 C LIG 1 8.248 3.410 -0.099 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 1 18 BRANCH 1 27 ATOM 27 C LIG 1 2.424 3.439 2.229 0.00 0.00 +0.043 C BRANCH 27 28 ATOM 28 C LIG 1 2.852 4.903 2.356 0.00 0.00 +0.112 C BRANCH 28 29 ATOM 29 C LIG 1 2.863 5.633 1.030 0.00 0.00 +0.317 C ATOM 30 O LIG 1 3.845 6.157 0.523 0.00 0.00 -0.250 OA BRANCH 29 31 ATOM 31 O LIG 1 1.612 5.581 0.485 0.00 0.00 -0.444 OA BRANCH 31 32 ATOM 32 C LIG 1 1.472 6.207 -0.795 0.00 0.00 +0.235 C BRANCH 32 33 ATOM 33 C LIG 1 0.398 5.501 -1.570 0.00 0.00 +0.021 A ATOM 34 C LIG 1 -0.927 5.926 -1.472 0.00 0.00 -0.001 A ATOM 35 C LIG 1 -1.925 5.270 -2.192 0.00 0.00 -0.000 A ATOM 36 C LIG 1 -1.599 4.189 -3.010 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -0.274 3.763 -3.109 0.00 0.00 -0.000 A ATOM 38 C LIG 1 0.725 4.419 -2.389 0.00 0.00 -0.001 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 15 ENDMDL MODEL 1406 REMARK Name = DCSD001574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 2.987 -2.194 4.918 0.00 0.00 +0.136 P ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.672 -1.347 6.321 0.00 0.00 +0.124 A ATOM 3 C LIG 1 2.851 -0.998 7.394 0.00 0.00 +0.038 A ATOM 4 C LIG 1 3.389 -0.332 8.495 0.00 0.00 +0.003 A ATOM 5 C LIG 1 4.747 -0.016 8.524 0.00 0.00 +0.000 A ATOM 6 C LIG 1 5.567 -0.365 7.451 0.00 0.00 +0.003 A ATOM 7 C LIG 1 5.030 -1.030 6.350 0.00 0.00 +0.038 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 2.155 -3.684 5.409 0.00 0.00 +0.124 A ATOM 9 C LIG 1 2.191 -4.096 6.741 0.00 0.00 +0.038 A ATOM 10 C LIG 1 1.537 -5.267 7.126 0.00 0.00 +0.003 A ATOM 11 C LIG 1 0.847 -6.024 6.180 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.811 -5.612 4.848 0.00 0.00 +0.003 A ATOM 13 C LIG 1 1.465 -4.441 4.463 0.00 0.00 +0.038 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 4.231 -2.523 3.695 0.00 0.00 +0.124 A ATOM 15 C LIG 1 4.553 -1.551 2.748 0.00 0.00 +0.038 A ATOM 16 C LIG 1 5.530 -1.810 1.787 0.00 0.00 +0.003 A ATOM 17 C LIG 1 6.186 -3.041 1.773 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.864 -4.013 2.720 0.00 0.00 +0.003 A ATOM 19 C LIG 1 4.887 -3.754 3.681 0.00 0.00 +0.038 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.219 C BRANCH 20 24 ATOM 21 C LIG 1 -1.454 -0.045 6.796 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.437 0.873 6.532 0.00 0.00 -0.000 A ATOM 23 C LIG 1 0.608 0.529 5.675 0.00 0.00 -0.000 A ATOM 24 C LIG 1 0.637 -0.734 5.082 0.00 0.00 +0.023 A ATOM 25 C LIG 1 -0.380 -1.652 5.347 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -1.425 -1.307 6.204 0.00 0.00 -0.000 A ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 5 ENDMDL MODEL 1407 REMARK Name = DCSD001575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.374 -0.595 0.620 0.00 0.00 +0.171 C ATOM 2 C LIG 1 3.248 -0.088 2.062 0.00 0.00 +0.189 C ATOM 3 C LIG 1 2.259 1.089 2.137 0.00 0.00 +0.225 C ATOM 4 O LIG 1 0.961 0.752 1.613 0.00 0.00 -0.471 OA ATOM 5 C LIG 1 0.982 0.031 0.450 0.00 0.00 +0.170 C ATOM 6 C LIG 1 2.050 -0.580 -0.076 0.00 0.00 +0.045 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 4.258 0.242 -0.118 0.00 0.00 -0.344 OA BRANCH 7 8 ATOM 8 C LIG 1 5.617 -0.052 0.173 0.00 0.00 +0.169 C BRANCH 8 12 ATOM 9 C LIG 1 8.137 2.551 -2.124 0.00 0.00 +0.000 A ATOM 10 C LIG 1 7.710 2.936 -0.853 0.00 0.00 -0.000 A ATOM 11 C LIG 1 6.891 2.090 -0.106 0.00 0.00 -0.002 A ATOM 12 C LIG 1 6.498 0.858 -0.630 0.00 0.00 +0.007 A ATOM 13 C LIG 1 6.926 0.473 -1.901 0.00 0.00 -0.002 A ATOM 14 C LIG 1 7.745 1.320 -2.648 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 15 ATOM 15 O LIG 1 2.784 -1.149 2.897 0.00 0.00 -0.345 OA BRANCH 15 16 ATOM 16 C LIG 1 3.841 -2.027 3.249 0.00 0.00 +0.169 C BRANCH 16 17 ATOM 17 C LIG 1 3.300 -3.120 4.124 0.00 0.00 +0.007 A ATOM 18 C LIG 1 2.818 -4.297 3.551 0.00 0.00 -0.002 A ATOM 19 C LIG 1 2.314 -5.312 4.364 0.00 0.00 -0.000 A ATOM 20 C LIG 1 2.292 -5.151 5.750 0.00 0.00 +0.000 A ATOM 21 C LIG 1 2.773 -3.974 6.322 0.00 0.00 -0.000 A ATOM 22 C LIG 1 3.277 -2.958 5.509 0.00 0.00 -0.002 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 3 23 ATOM 23 C LIG 1 2.052 1.574 3.568 0.00 0.00 +0.189 C BRANCH 23 24 ATOM 24 O LIG 1 3.302 1.988 4.089 0.00 0.00 -0.345 OA BRANCH 24 25 ATOM 25 C LIG 1 3.186 2.457 5.428 0.00 0.00 +0.169 C BRANCH 25 26 ATOM 26 C LIG 1 4.540 2.878 5.919 0.00 0.00 +0.007 A ATOM 27 C LIG 1 4.969 4.193 5.738 0.00 0.00 -0.002 A ATOM 28 C LIG 1 6.227 4.585 6.194 0.00 0.00 -0.000 A ATOM 29 C LIG 1 7.057 3.662 6.830 0.00 0.00 +0.000 A ATOM 30 C LIG 1 6.628 2.347 7.011 0.00 0.00 -0.000 A ATOM 31 C LIG 1 5.370 1.955 6.555 0.00 0.00 -0.002 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10 ENDMDL MODEL 1408 REMARK Name = DCSD001576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 3.376 2.586 0.946 0.00 0.00 +0.187 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.802 0.753 0.792 0.00 0.00 -0.194 N ATOM 3 H LIG 1 1.555 1.058 1.728 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.790 1.451 0.110 0.00 0.00 +0.262 C ATOM 5 O LIG 1 3.181 1.187 -1.025 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 CA LIG 1 1.107 -0.384 0.234 0.00 0.00 +0.202 C BRANCH 6 7 ATOM 7 C LIG 1 1.525 -1.538 1.155 0.00 0.00 +0.385 C ATOM 8 OXT LIG 1 2.223 -2.449 0.628 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 1.109 -1.437 2.346 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 CB LIG 1 -0.389 -0.069 0.170 0.00 0.00 +0.060 C BRANCH 10 14 ATOM 11 CZ LIG 1 -1.414 2.470 -3.136 0.00 0.00 +0.000 A ATOM 12 CE2 LIG 1 -1.423 1.084 -3.292 0.00 0.00 -0.000 A ATOM 13 CD2 LIG 1 -1.090 0.259 -2.217 0.00 0.00 -0.004 A ATOM 14 CG LIG 1 -0.748 0.820 -0.987 0.00 0.00 -0.020 A ATOM 15 CD1 LIG 1 -0.739 2.206 -0.831 0.00 0.00 -0.004 A ATOM 16 CE1 LIG 1 -1.072 3.031 -1.905 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 6 10 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 17 ATOM 17 N LIG 1 3.777 3.638 0.011 0.00 0.00 -0.161 N ATOM 18 H LIG 1 4.717 3.627 -0.349 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 2.933 4.636 -0.396 0.00 0.00 +0.421 C ATOM 20 O LIG 1 1.766 4.788 -0.051 0.00 0.00 -0.225 OA BRANCH 19 21 ATOM 21 O LIG 1 3.599 5.457 -1.263 0.00 0.00 -0.441 OA BRANCH 21 22 ATOM 22 C LIG 1 2.847 6.559 -1.782 0.00 0.00 +0.138 C ATOM 23 C LIG 1 1.647 6.009 -2.552 0.00 0.00 +0.044 C ATOM 24 C LIG 1 3.767 7.345 -2.714 0.00 0.00 +0.044 C ATOM 25 C LIG 1 2.392 7.431 -0.614 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 1 17 BRANCH 1 26 ATOM 26 C LIG 1 4.594 2.089 1.725 0.00 0.00 +0.141 C BRANCH 26 27 ATOM 27 C LIG 1 4.938 3.035 2.851 0.00 0.00 +0.320 C ATOM 28 O LIG 1 4.540 2.899 4.001 0.00 0.00 -0.250 OA BRANCH 27 29 ATOM 29 O LIG 1 5.766 4.019 2.396 0.00 0.00 -0.443 OA BRANCH 29 30 ATOM 30 C LIG 1 6.194 4.967 3.379 0.00 0.00 +0.235 C BRANCH 30 31 ATOM 31 C LIG 1 7.093 5.976 2.727 0.00 0.00 +0.021 A ATOM 32 C LIG 1 6.551 7.137 2.175 0.00 0.00 -0.001 A ATOM 33 C LIG 1 7.386 8.076 1.569 0.00 0.00 -0.000 A ATOM 34 C LIG 1 8.762 7.854 1.515 0.00 0.00 +0.000 A ATOM 35 C LIG 1 9.303 6.693 2.067 0.00 0.00 -0.000 A ATOM 36 C LIG 1 8.469 5.754 2.674 0.00 0.00 -0.001 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13 ENDMDL MODEL 1409 REMARK Name = DCSD001577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.026 -3.094 3.463 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.974 -3.733 4.760 0.00 0.00 -0.158 N ATOM 3 H LIG 1 -2.308 -3.213 5.564 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.497 -5.010 4.963 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -1.062 -5.760 4.096 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.580 -5.324 6.291 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -1.116 -6.629 6.653 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -1.959 -7.668 5.915 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -1.286 -6.775 8.164 0.00 0.00 +0.044 C ATOM 10 C LIG 1 0.357 -6.747 6.264 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.267 -2.184 3.380 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.208 -2.513 4.160 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -3.208 -1.226 2.562 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -0.693 -2.396 3.185 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 C LIG 1 -0.427 -1.240 4.125 0.00 0.00 +0.320 C ATOM 16 O LIG 1 -0.802 -0.088 3.951 0.00 0.00 -0.250 OA BRANCH 15 17 ATOM 17 O LIG 1 0.312 -1.690 5.183 0.00 0.00 -0.443 OA BRANCH 17 18 ATOM 18 C LIG 1 0.661 -0.700 6.156 0.00 0.00 +0.235 C BRANCH 18 22 ATOM 19 C LIG 1 2.962 -2.549 9.269 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.603 -2.009 8.155 0.00 0.00 -0.000 A ATOM 21 C LIG 1 2.855 -1.408 7.143 0.00 0.00 -0.001 A ATOM 22 C LIG 1 1.466 -1.347 7.245 0.00 0.00 +0.021 A ATOM 23 C LIG 1 0.824 -1.887 8.360 0.00 0.00 -0.001 A ATOM 24 C LIG 1 1.572 -2.488 9.372 0.00 0.00 -0.000 A ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 1410 REMARK Name = DCSD001578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.556 -3.832 -5.763 0.00 0.00 +0.202 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -1.824 -1.824 -6.513 0.00 0.00 +0.422 C ATOM 3 O LIG 1 -2.653 -1.827 -5.609 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 -0.797 -2.731 -6.668 0.00 0.00 -0.159 N ATOM 5 H LIG 1 -0.175 -2.619 -7.462 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O LIG 1 -1.785 -0.908 -7.526 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.800 0.102 -7.494 0.00 0.00 +0.237 C BRANCH 7 11 ATOM 8 C LIG 1 -2.272 2.723 -10.849 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -3.080 1.592 -10.968 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -3.252 0.740 -9.877 0.00 0.00 -0.001 A ATOM 11 C LIG 1 -2.615 1.019 -8.667 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -1.807 2.150 -8.549 0.00 0.00 -0.001 A ATOM 13 C LIG 1 -1.635 3.002 -9.640 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C LIG 1 -0.017 -5.046 -6.541 0.00 0.00 +0.384 C ATOM 15 OXT LIG 1 -0.752 -6.072 -6.562 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 1.120 -4.866 -7.066 0.00 0.00 -0.244 OA ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 C LIG 1 0.357 -3.403 -4.609 0.00 0.00 +0.045 C BRANCH 17 18 ATOM 18 C LIG 1 0.531 -4.501 -3.555 0.00 0.00 +0.112 C BRANCH 18 19 ATOM 19 C LIG 1 -0.792 -4.928 -2.961 0.00 0.00 +0.317 C ATOM 20 O LIG 1 -1.260 -6.057 -3.019 0.00 0.00 -0.250 OA BRANCH 19 21 ATOM 21 O LIG 1 -1.369 -3.852 -2.349 0.00 0.00 -0.456 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.635 -4.101 -1.729 0.00 0.00 +0.136 C ATOM 23 C LIG 1 -3.619 -4.567 -2.802 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -3.106 -2.791 -1.101 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -2.449 -5.175 -0.658 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 10 ENDMDL MODEL 1411 REMARK Name = DCSD001579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.497 -5.010 4.963 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -1.062 -5.760 4.096 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -1.974 -3.733 4.760 0.00 0.00 -0.158 N ATOM 4 H LIG 1 -2.308 -3.213 5.564 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.580 -5.324 6.291 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 -1.116 -6.629 6.653 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 -1.573 -7.151 10.887 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.608 -7.509 10.024 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -2.460 -7.339 8.648 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -1.275 -6.812 8.134 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -0.239 -6.454 8.997 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -0.388 -6.623 10.373 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA LIG 1 -2.026 -3.094 3.463 0.00 0.00 +0.212 C BRANCH 13 14 ATOM 14 C LIG 1 -3.267 -2.184 3.380 0.00 0.00 +0.385 C ATOM 15 OXT LIG 1 -4.130 -2.555 2.532 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 -3.288 -1.190 4.157 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 -0.693 -2.396 3.185 0.00 0.00 +0.143 C BRANCH 17 18 ATOM 18 C LIG 1 -0.610 -1.821 1.787 0.00 0.00 +0.319 C ATOM 19 O LIG 1 -1.215 -2.244 0.813 0.00 0.00 -0.250 OA BRANCH 18 20 ATOM 20 O LIG 1 0.263 -0.770 1.793 0.00 0.00 -0.456 OA BRANCH 20 21 ATOM 21 C LIG 1 0.464 -0.129 0.529 0.00 0.00 +0.136 C ATOM 22 C LIG 1 1.030 -1.155 -0.452 0.00 0.00 +0.044 C ATOM 23 C LIG 1 1.455 1.012 0.744 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -0.879 0.411 0.039 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 9 ENDMDL MODEL 1412 REMARK Name = DCSD001580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.603 0.333 -3.702 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.643 1.324 -4.104 0.00 0.00 +0.000 N ATOM 3 H1 LIG 1 2.829 1.261 -5.107 0.00 0.00 +0.000 HD ATOM 4 H2 LIG 1 2.332 2.275 -3.892 0.00 0.00 +0.000 HD ATOM 5 H3 LIG 1 3.517 1.150 -3.602 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 1.484 0.284 -2.193 0.00 0.00 +0.000 C ATOM 7 O LIG 1 2.085 1.020 -1.421 0.00 0.00 +0.000 OA BRANCH 6 8 ATOM 8 O LIG 1 0.623 -0.714 -1.836 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 0.429 -0.887 -0.428 0.00 0.00 +0.000 C ENDBRANCH 6 8 ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 C LIG 1 0.289 0.706 -4.377 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 O LIG 1 -0.732 -0.217 -4.019 0.00 0.00 +0.000 OA ATOM 12 H LIG 1 -1.540 0.069 -4.475 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 1413 REMARK Name = DCSD001581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.318 0.513 4.489 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.447 0.710 5.479 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.155 1.575 3.606 0.00 0.00 +0.264 C ATOM 4 O LIG 1 0.044 1.456 2.399 0.00 0.00 -0.271 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.203 2.926 4.311 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 N LIG 1 -0.792 3.883 3.412 0.00 0.00 -0.158 N ATOM 7 H LIG 1 -0.170 4.434 2.824 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -2.152 4.098 3.298 0.00 0.00 +0.421 C ATOM 9 O LIG 1 -3.022 3.514 3.936 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O LIG 1 -2.393 5.065 2.363 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 -3.770 5.390 2.142 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -4.494 4.136 1.655 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -3.818 6.485 1.079 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -4.369 5.890 3.456 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 15 ATOM 15 C LIG 1 1.177 3.369 4.786 0.00 0.00 +0.174 C BRANCH 15 16 ATOM 16 O LIG 1 2.066 3.482 3.681 0.00 0.00 -0.347 OA BRANCH 16 17 ATOM 17 C LIG 1 3.351 3.928 4.090 0.00 0.00 +0.169 C BRANCH 17 18 ATOM 18 C LIG 1 4.242 4.027 2.886 0.00 0.00 +0.007 A ATOM 19 C LIG 1 4.309 5.219 2.165 0.00 0.00 -0.002 A ATOM 20 C LIG 1 5.136 5.312 1.046 0.00 0.00 -0.000 A ATOM 21 C LIG 1 5.896 4.212 0.648 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.830 3.020 1.369 0.00 0.00 -0.000 A ATOM 23 C LIG 1 5.002 2.928 2.488 0.00 0.00 -0.002 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 3 5 BRANCH 1 24 ATOM 24 C LIG 1 -0.270 -0.865 4.074 0.00 0.00 +0.173 C BRANCH 24 27 ATOM 25 N LIG 1 1.480 -2.230 3.118 0.00 0.00 -0.190 N ATOM 26 H LIG 1 0.745 -2.523 2.482 0.00 0.00 +0.000 HD ATOM 27 C LIG 1 1.195 -1.290 4.099 0.00 0.00 +0.262 C ATOM 28 O LIG 1 1.999 -0.871 4.928 0.00 0.00 -0.272 OA BRANCH 25 29 ATOM 29 C LIG 1 2.782 -2.835 2.956 0.00 0.00 +0.185 C BRANCH 29 30 ATOM 30 C LIG 1 2.878 -4.020 3.824 0.00 0.00 +0.094 C ATOM 31 N LIG 1 2.955 -4.953 4.510 0.00 0.00 -0.194 NA ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 3.048 -3.221 1.492 0.00 0.00 +0.037 C BRANCH 32 33 ATOM 33 C LIG 1 3.021 -2.045 0.493 0.00 0.00 +0.003 C ATOM 34 C LIG 1 3.242 -2.570 -0.928 0.00 0.00 +0.000 C ATOM 35 C LIG 1 4.068 -0.978 0.815 0.00 0.00 +0.000 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 24 27 BRANCH 24 36 ATOM 36 C LIG 1 -1.102 -1.775 4.987 0.00 0.00 +0.031 C BRANCH 36 37 ATOM 37 C LIG 1 -2.610 -1.813 4.662 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -3.376 -2.778 5.567 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -3.201 -0.406 4.790 0.00 0.00 +0.000 C ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 1 24 TORSDOF 16 ENDMDL MODEL 1414 REMARK Name = DCSD001582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.152 0.579 4.320 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.547 0.916 4.978 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.131 1.461 3.878 0.00 0.00 +0.264 C ATOM 4 O LIG 1 -2.026 1.172 3.087 0.00 0.00 -0.271 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.010 2.835 4.531 0.00 0.00 +0.203 C BRANCH 5 6 ATOM 6 N LIG 1 -1.436 3.815 3.565 0.00 0.00 -0.159 N ATOM 7 H LIG 1 -2.182 3.560 2.922 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.892 5.080 3.461 0.00 0.00 +0.421 C ATOM 9 O LIG 1 0.008 5.530 4.162 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O LIG 1 -1.508 5.768 2.453 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 -1.040 7.103 2.231 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -1.269 7.916 3.505 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -1.844 7.685 1.070 0.00 0.00 +0.044 C ATOM 14 C LIG 1 0.446 7.046 1.881 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 15 ATOM 15 C LIG 1 -1.804 2.909 5.843 0.00 0.00 +0.145 C ATOM 16 C LIG 1 -3.286 2.624 5.637 0.00 0.00 +0.034 C BRANCH 15 17 ATOM 17 O LIG 1 -1.306 1.963 6.789 0.00 0.00 -0.349 OA BRANCH 17 18 ATOM 18 C LIG 1 -0.097 2.413 7.381 0.00 0.00 +0.169 C BRANCH 18 19 ATOM 19 C LIG 1 0.380 1.384 8.363 0.00 0.00 +0.007 A ATOM 20 C LIG 1 1.233 0.362 7.943 0.00 0.00 -0.002 A ATOM 21 C LIG 1 1.676 -0.595 8.855 0.00 0.00 -0.000 A ATOM 22 C LIG 1 1.268 -0.531 10.188 0.00 0.00 +0.000 A ATOM 23 C LIG 1 0.415 0.490 10.607 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -0.028 1.448 9.695 0.00 0.00 -0.002 A ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 5 15 ENDBRANCH 3 5 BRANCH 1 25 ATOM 25 C LIG 1 -0.087 -0.792 3.885 0.00 0.00 +0.173 C BRANCH 25 28 ATOM 26 N LIG 1 -0.040 -1.269 1.516 0.00 0.00 -0.190 N ATOM 27 H LIG 1 -1.016 -1.511 1.663 0.00 0.00 +0.000 HD ATOM 28 C LIG 1 0.715 -0.814 2.588 0.00 0.00 +0.262 C ATOM 29 O LIG 1 1.904 -0.505 2.531 0.00 0.00 -0.272 OA BRANCH 26 30 ATOM 30 C LIG 1 0.494 -1.434 0.183 0.00 0.00 +0.185 C BRANCH 30 31 ATOM 31 C LIG 1 0.423 -2.855 -0.195 0.00 0.00 +0.094 C ATOM 32 N LIG 1 0.370 -3.975 -0.494 0.00 0.00 -0.194 NA ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 -0.260 -0.569 -0.839 0.00 0.00 +0.037 C BRANCH 33 34 ATOM 34 C LIG 1 -0.213 0.950 -0.568 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -1.045 1.688 -1.621 0.00 0.00 +0.000 C ATOM 36 C LIG 1 1.214 1.500 -0.564 0.00 0.00 +0.000 C ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 28 BRANCH 25 37 ATOM 37 C LIG 1 0.570 -1.703 4.931 0.00 0.00 +0.031 C BRANCH 37 38 ATOM 38 C LIG 1 0.728 -3.175 4.499 0.00 0.00 +0.002 C ATOM 39 C LIG 1 1.438 -4.019 5.557 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -0.648 -3.775 4.198 0.00 0.00 +0.000 C ENDBRANCH 37 38 ENDBRANCH 25 37 ENDBRANCH 1 25 TORSDOF 16 ENDMDL MODEL 1415 REMARK Name = DCSD001583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.200 2.499 5.773 0.00 0.00 +0.177 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.152 0.561 4.365 0.00 0.00 -0.196 N ATOM 3 H LIG 1 -0.649 1.234 3.785 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.450 1.014 5.534 0.00 0.00 +0.262 C ATOM 5 O LIG 1 1.078 0.306 6.319 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 -0.106 -0.812 3.935 0.00 0.00 +0.173 C BRANCH 6 9 ATOM 7 N LIG 1 -2.158 -2.089 3.873 0.00 0.00 -0.190 N ATOM 8 H LIG 1 -1.796 -2.494 4.730 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -1.424 -1.104 3.225 0.00 0.00 +0.262 C ATOM 10 O LIG 1 -1.757 -0.552 2.178 0.00 0.00 -0.272 OA BRANCH 7 11 ATOM 11 C LIG 1 -3.421 -2.588 3.381 0.00 0.00 +0.185 C BRANCH 11 12 ATOM 12 C LIG 1 -3.286 -4.020 3.063 0.00 0.00 +0.094 C ATOM 13 N LIG 1 -3.182 -5.147 2.811 0.00 0.00 -0.194 NA ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 -4.551 -2.369 4.399 0.00 0.00 +0.037 C BRANCH 14 15 ATOM 15 C LIG 1 -4.815 -0.895 4.772 0.00 0.00 +0.003 C ATOM 16 C LIG 1 -5.919 -0.821 5.832 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -5.207 -0.046 3.562 0.00 0.00 +0.000 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 18 ATOM 18 C LIG 1 1.075 -1.087 2.995 0.00 0.00 +0.031 C BRANCH 18 19 ATOM 19 C LIG 1 1.143 -2.527 2.447 0.00 0.00 +0.002 C ATOM 20 C LIG 1 2.306 -2.726 1.474 0.00 0.00 +0.000 C ATOM 21 C LIG 1 1.268 -3.517 3.609 0.00 0.00 +0.000 C ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 N LIG 1 1.364 3.027 6.436 0.00 0.00 -0.161 N ATOM 23 H LIG 1 1.867 2.419 7.079 0.00 0.00 +0.000 HD ATOM 24 C LIG 1 1.839 4.311 6.251 0.00 0.00 +0.422 C ATOM 25 O LIG 1 1.344 5.156 5.513 0.00 0.00 -0.225 OA BRANCH 24 26 ATOM 26 O LIG 1 2.954 4.508 7.017 0.00 0.00 -0.428 OA BRANCH 26 27 ATOM 27 C LIG 1 3.555 5.804 6.923 0.00 0.00 +0.237 C BRANCH 27 28 ATOM 28 C LIG 1 4.757 5.853 7.820 0.00 0.00 +0.021 A ATOM 29 C LIG 1 6.010 5.488 7.326 0.00 0.00 -0.001 A ATOM 30 C LIG 1 7.128 5.532 8.159 0.00 0.00 -0.000 A ATOM 31 C LIG 1 6.993 5.942 9.486 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.741 6.308 9.979 0.00 0.00 -0.000 A ATOM 33 C LIG 1 4.623 6.263 9.146 0.00 0.00 -0.001 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 1 22 BRANCH 1 34 ATOM 34 C LIG 1 -1.078 2.698 6.599 0.00 0.00 +0.043 C BRANCH 34 35 ATOM 35 C LIG 1 -2.363 2.574 5.777 0.00 0.00 +0.112 C BRANCH 35 36 ATOM 36 C LIG 1 -2.464 3.608 4.678 0.00 0.00 +0.317 C ATOM 37 O LIG 1 -1.976 4.729 4.719 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.158 3.075 3.629 0.00 0.00 -0.456 OA BRANCH 38 39 ATOM 39 C LIG 1 -3.311 3.931 2.492 0.00 0.00 +0.136 C ATOM 40 C LIG 1 -4.074 5.183 2.924 0.00 0.00 +0.044 C ATOM 41 C LIG 1 -4.099 3.159 1.437 0.00 0.00 +0.044 C ATOM 42 C LIG 1 -1.922 4.294 1.968 0.00 0.00 +0.044 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 18 ENDMDL MODEL 1416 REMARK Name = DCSD001584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.191 2.885 4.517 0.00 0.00 +0.187 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.318 0.513 4.489 0.00 0.00 -0.196 N ATOM 3 H LIG 1 -0.900 0.761 5.287 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.395 1.525 3.854 0.00 0.00 +0.262 C ATOM 5 O LIG 1 1.131 1.360 2.883 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 -0.276 -0.866 4.077 0.00 0.00 +0.173 C BRANCH 6 9 ATOM 7 N LIG 1 1.868 -1.962 3.870 0.00 0.00 -0.190 N ATOM 8 H LIG 1 1.716 -1.818 2.876 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.919 -1.507 4.775 0.00 0.00 +0.262 C ATOM 10 O LIG 1 0.991 -1.636 5.995 0.00 0.00 -0.272 OA BRANCH 7 11 ATOM 11 C LIG 1 3.074 -2.653 4.266 0.00 0.00 +0.185 C BRANCH 11 12 ATOM 12 C LIG 1 3.055 -4.017 3.712 0.00 0.00 +0.094 C ATOM 13 N LIG 1 3.042 -5.093 3.277 0.00 0.00 -0.194 NA ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 4.333 -1.903 3.804 0.00 0.00 +0.037 C BRANCH 14 15 ATOM 15 C LIG 1 4.482 -0.473 4.365 0.00 0.00 +0.003 C ATOM 16 C LIG 1 5.741 0.179 3.785 0.00 0.00 +0.000 C ATOM 17 C LIG 1 4.548 -0.447 5.892 0.00 0.00 +0.000 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 18 ATOM 18 C LIG 1 -1.565 -1.618 4.433 0.00 0.00 +0.031 C BRANCH 18 19 ATOM 19 C LIG 1 -1.558 -3.118 4.075 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.845 -3.825 4.505 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -1.355 -3.288 2.567 0.00 0.00 +0.000 C ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 N LIG 1 0.304 3.893 3.463 0.00 0.00 -0.161 N ATOM 23 H LIG 1 1.209 4.294 3.278 0.00 0.00 +0.000 HD ATOM 24 C LIG 1 -0.763 4.316 2.717 0.00 0.00 +0.421 C ATOM 25 O LIG 1 -1.922 3.928 2.818 0.00 0.00 -0.225 OA BRANCH 24 26 ATOM 26 O LIG 1 -0.335 5.256 1.821 0.00 0.00 -0.441 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.341 5.802 0.961 0.00 0.00 +0.138 C ATOM 28 C LIG 1 -1.942 4.666 0.133 0.00 0.00 +0.044 C ATOM 29 C LIG 1 -0.664 6.827 0.053 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -2.410 6.470 1.824 0.00 0.00 +0.044 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 1 22 BRANCH 1 31 ATOM 31 C LIG 1 1.266 3.117 5.579 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 C LIG 1 0.892 2.451 6.882 0.00 0.00 +0.320 C ATOM 33 O LIG 1 -0.261 2.216 7.220 0.00 0.00 -0.250 OA BRANCH 32 34 ATOM 34 O LIG 1 2.017 2.135 7.585 0.00 0.00 -0.443 OA BRANCH 34 35 ATOM 35 C LIG 1 1.798 1.466 8.830 0.00 0.00 +0.235 C BRANCH 35 36 ATOM 36 C LIG 1 3.123 1.189 9.477 0.00 0.00 +0.021 A ATOM 37 C LIG 1 3.686 2.128 10.342 0.00 0.00 -0.001 A ATOM 38 C LIG 1 4.918 1.871 10.943 0.00 0.00 -0.000 A ATOM 39 C LIG 1 5.587 0.676 10.680 0.00 0.00 +0.000 A ATOM 40 C LIG 1 5.024 -0.263 9.816 0.00 0.00 -0.000 A ATOM 41 C LIG 1 3.792 -0.006 9.214 0.00 0.00 -0.001 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 17 ENDMDL MODEL 1417 REMARK Name = DCSD001585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.316 2.619 1.287 0.00 0.00 +0.177 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.893 1.019 0.168 0.00 0.00 -0.196 N ATOM 3 H LIG 1 1.678 1.817 -0.422 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.812 1.183 1.196 0.00 0.00 +0.262 C ATOM 5 O LIG 1 3.159 0.301 1.978 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 1.229 -0.236 -0.101 0.00 0.00 +0.173 C BRANCH 6 9 ATOM 7 N LIG 1 -1.160 -0.391 0.230 0.00 0.00 -0.190 N ATOM 8 H LIG 1 -0.894 -0.878 1.080 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.170 0.097 -0.611 0.00 0.00 +0.262 C ATOM 10 O LIG 1 -0.373 0.690 -1.669 0.00 0.00 -0.272 OA BRANCH 7 11 ATOM 11 C LIG 1 -2.572 -0.256 -0.047 0.00 0.00 +0.185 C BRANCH 11 12 ATOM 12 C LIG 1 -3.164 -1.594 -0.208 0.00 0.00 +0.094 C ATOM 13 N LIG 1 -3.633 -2.648 -0.337 0.00 0.00 -0.194 NA ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 -3.295 0.520 1.066 0.00 0.00 +0.037 C BRANCH 14 15 ATOM 15 C LIG 1 -2.786 1.959 1.292 0.00 0.00 +0.003 C ATOM 16 C LIG 1 -3.546 2.598 2.458 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -2.930 2.833 0.045 0.00 0.00 +0.000 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 18 ATOM 18 C LIG 1 1.983 -1.082 -1.135 0.00 0.00 +0.031 C BRANCH 18 19 ATOM 19 C LIG 1 1.291 -2.407 -1.515 0.00 0.00 +0.002 C ATOM 20 C LIG 1 2.059 -3.179 -2.589 0.00 0.00 +0.000 C ATOM 21 C LIG 1 1.130 -3.281 -0.269 0.00 0.00 +0.000 C ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 N LIG 1 4.682 2.565 1.741 0.00 0.00 -0.161 N ATOM 23 H LIG 1 4.942 1.823 2.386 0.00 0.00 +0.000 HD ATOM 24 C LIG 1 5.659 3.461 1.352 0.00 0.00 +0.421 C ATOM 25 O LIG 1 5.498 4.403 0.584 0.00 0.00 -0.225 OA BRANCH 24 26 ATOM 26 O LIG 1 6.845 3.143 1.952 0.00 0.00 -0.441 OA BRANCH 26 27 ATOM 27 C LIG 1 7.952 3.995 1.636 0.00 0.00 +0.138 C ATOM 28 C LIG 1 8.204 3.927 0.131 0.00 0.00 +0.044 C ATOM 29 C LIG 1 9.164 3.478 2.408 0.00 0.00 +0.044 C ATOM 30 C LIG 1 7.608 5.420 2.068 0.00 0.00 +0.044 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 1 22 BRANCH 1 31 ATOM 31 C LIG 1 2.424 3.439 2.229 0.00 0.00 +0.043 C BRANCH 31 32 ATOM 32 C LIG 1 1.114 3.898 1.585 0.00 0.00 +0.112 C BRANCH 32 33 ATOM 33 C LIG 1 1.327 4.804 0.392 0.00 0.00 +0.317 C ATOM 34 O LIG 1 1.908 5.880 0.419 0.00 0.00 -0.250 OA BRANCH 33 35 ATOM 35 O LIG 1 0.794 4.210 -0.717 0.00 0.00 -0.444 OA BRANCH 35 36 ATOM 36 C LIG 1 0.946 4.939 -1.939 0.00 0.00 +0.235 C BRANCH 36 37 ATOM 37 C LIG 1 0.314 4.161 -3.055 0.00 0.00 +0.021 A ATOM 38 C LIG 1 -1.031 4.361 -3.370 0.00 0.00 -0.001 A ATOM 39 C LIG 1 -1.620 3.638 -4.407 0.00 0.00 -0.000 A ATOM 40 C LIG 1 -0.865 2.715 -5.130 0.00 0.00 +0.000 A ATOM 41 C LIG 1 0.479 2.514 -4.815 0.00 0.00 -0.000 A ATOM 42 C LIG 1 1.069 3.237 -3.778 0.00 0.00 -0.001 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 18 ENDMDL MODEL 1418 REMARK Name = DCSD001586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.231 -6.211 2.834 0.00 0.00 +0.180 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.246 -6.887 3.601 0.00 0.00 -0.161 N ATOM 3 H LIG 1 2.234 -7.904 3.620 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 3.235 -6.236 4.312 0.00 0.00 +0.421 C ATOM 5 O LIG 1 3.379 -5.020 4.385 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 4.040 -7.151 4.931 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 5.114 -6.612 5.709 0.00 0.00 +0.138 C ATOM 8 C LIG 1 6.022 -5.798 4.787 0.00 0.00 +0.044 C ATOM 9 C LIG 1 5.879 -7.787 6.314 0.00 0.00 +0.044 C ATOM 10 C LIG 1 4.524 -5.731 6.809 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 1.809 -5.957 1.446 0.00 0.00 +0.262 C ATOM 12 O LIG 1 2.575 -6.739 0.887 0.00 0.00 -0.272 OA ATOM 13 N LIG 1 1.328 -4.779 0.885 0.00 0.00 -0.194 N ATOM 14 H LIG 1 0.696 -4.204 1.439 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 1.677 -4.329 -0.438 0.00 0.00 +0.194 C BRANCH 15 16 ATOM 16 C LIG 1 2.974 -3.556 -0.298 0.00 0.00 +0.337 C ATOM 17 O LIG 1 3.524 -3.292 0.763 0.00 0.00 -0.248 OA BRANCH 16 18 ATOM 18 O LIG 1 3.399 -3.163 -1.536 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 4.594 -2.375 -1.557 0.00 0.00 +0.256 C ENDBRANCH 16 18 ENDBRANCH 15 16 BRANCH 15 20 ATOM 20 C LIG 1 0.599 -3.436 -1.058 0.00 0.00 +0.033 C BRANCH 20 21 ATOM 21 C LIG 1 -0.616 -4.194 -1.629 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -1.632 -3.257 -2.285 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -1.297 -4.993 -0.514 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 13 15 ENDBRANCH 1 11 BRANCH 1 24 ATOM 24 C LIG 1 -0.060 -7.031 2.732 0.00 0.00 +0.058 C BRANCH 24 28 ATOM 25 C LIG 1 -2.482 -6.764 6.274 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.661 -5.849 5.236 0.00 0.00 -0.000 A ATOM 27 C LIG 1 -1.875 -5.936 4.087 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -0.910 -6.937 3.976 0.00 0.00 -0.020 A ATOM 29 C LIG 1 -0.732 -7.852 5.014 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -1.518 -7.765 6.163 0.00 0.00 -0.000 A ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 11 ENDMDL MODEL 1419 REMARK Name = DCSD001587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.282 -0.865 4.072 0.00 0.00 +0.176 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.543 -1.531 4.614 0.00 0.00 +0.262 C ATOM 3 O LIG 1 -2.674 -1.217 4.250 0.00 0.00 -0.272 OA ATOM 4 N LIG 1 -1.249 -2.549 5.511 0.00 0.00 -0.194 N ATOM 5 H LIG 1 -0.280 -2.742 5.743 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 C LIG 1 -2.261 -3.374 6.132 0.00 0.00 +0.194 C BRANCH 6 7 ATOM 7 C LIG 1 -1.754 -3.696 7.524 0.00 0.00 +0.337 C ATOM 8 O LIG 1 -0.649 -3.393 7.957 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 -2.703 -4.416 8.194 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 -2.342 -4.837 9.513 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 -2.522 -4.668 5.357 0.00 0.00 +0.033 C BRANCH 11 12 ATOM 12 C LIG 1 -3.889 -5.324 5.639 0.00 0.00 +0.002 C ATOM 13 C LIG 1 -4.071 -6.639 4.882 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -5.014 -4.354 5.267 0.00 0.00 +0.000 C ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 N LIG 1 -0.318 0.513 4.489 0.00 0.00 -0.161 N ATOM 16 H LIG 1 -0.719 1.196 3.850 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 0.159 0.963 5.705 0.00 0.00 +0.421 C ATOM 18 O LIG 1 0.667 0.264 6.575 0.00 0.00 -0.225 OA BRANCH 17 19 ATOM 19 O LIG 1 -0.018 2.315 5.801 0.00 0.00 -0.441 OA BRANCH 19 20 ATOM 20 C LIG 1 0.434 2.919 7.019 0.00 0.00 +0.138 C ATOM 21 C LIG 1 -0.339 2.303 8.184 0.00 0.00 +0.044 C ATOM 22 C LIG 1 0.154 4.417 6.921 0.00 0.00 +0.044 C ATOM 23 C LIG 1 1.933 2.660 7.162 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 15 BRANCH 1 24 ATOM 24 C LIG 1 -0.220 -1.009 2.546 0.00 0.00 +0.031 C BRANCH 24 25 ATOM 25 C LIG 1 -0.243 -2.463 2.032 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -0.236 -2.541 0.505 0.00 0.00 +0.000 C ATOM 27 C LIG 1 0.958 -3.228 2.594 0.00 0.00 +0.000 C ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11 ENDMDL MODEL 1420 REMARK Name = DCSD001588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.362 -5.195 3.201 0.00 0.00 +0.187 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.619 -4.240 4.279 0.00 0.00 -0.161 N ATOM 3 H LIG 1 2.471 -4.330 4.807 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.754 -3.229 4.604 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.319 -2.987 4.061 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 1.274 -2.514 5.646 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 0.482 -1.414 6.106 0.00 0.00 +0.138 C ATOM 8 C LIG 1 0.307 -0.425 4.955 0.00 0.00 +0.044 C ATOM 9 C LIG 1 1.230 -0.761 7.266 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -0.871 -1.951 6.573 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 1.937 -4.588 1.924 0.00 0.00 +0.262 C ATOM 12 O LIG 1 2.931 -3.864 1.918 0.00 0.00 -0.272 OA ATOM 13 N LIG 1 1.229 -4.970 0.790 0.00 0.00 -0.194 N ATOM 14 H LIG 1 0.418 -5.573 0.908 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 1.583 -4.556 -0.543 0.00 0.00 +0.194 C BRANCH 15 16 ATOM 16 C LIG 1 0.280 -4.403 -1.304 0.00 0.00 +0.337 C ATOM 17 O LIG 1 -0.826 -4.694 -0.868 0.00 0.00 -0.248 OA BRANCH 16 18 ATOM 18 O LIG 1 0.545 -3.938 -2.562 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 -0.593 -3.792 -3.417 0.00 0.00 +0.256 C ENDBRANCH 16 18 ENDBRANCH 15 16 BRANCH 15 20 ATOM 20 C LIG 1 2.488 -5.567 -1.252 0.00 0.00 +0.033 C BRANCH 20 21 ATOM 21 C LIG 1 3.307 -4.990 -2.424 0.00 0.00 +0.002 C ATOM 22 C LIG 1 4.149 -6.055 -3.127 0.00 0.00 +0.000 C ATOM 23 C LIG 1 4.217 -3.868 -1.914 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 13 15 ENDBRANCH 1 11 BRANCH 1 24 ATOM 24 C LIG 1 2.053 -6.524 3.507 0.00 0.00 +0.141 C BRANCH 24 25 ATOM 25 C LIG 1 1.429 -7.651 2.718 0.00 0.00 +0.320 C ATOM 26 O LIG 1 0.236 -7.928 2.752 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 2.378 -8.270 1.959 0.00 0.00 -0.443 OA BRANCH 27 28 ATOM 28 C LIG 1 1.906 -9.341 1.135 0.00 0.00 +0.235 C BRANCH 28 32 ATOM 29 C LIG 1 5.209 -10.982 -1.056 0.00 0.00 +0.000 A ATOM 30 C LIG 1 4.878 -11.497 0.198 0.00 0.00 -0.000 A ATOM 31 C LIG 1 3.804 -10.963 0.910 0.00 0.00 -0.001 A ATOM 32 C LIG 1 3.061 -9.914 0.368 0.00 0.00 +0.021 A ATOM 33 C LIG 1 3.391 -9.399 -0.885 0.00 0.00 -0.001 A ATOM 34 C LIG 1 4.465 -9.933 -1.597 0.00 0.00 -0.000 A ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 14 ENDMDL MODEL 1421 REMARK Name = DCSD001589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.282 -0.865 4.072 0.00 0.00 +0.176 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.249 -2.549 5.511 0.00 0.00 -0.190 N ATOM 3 H LIG 1 -0.280 -2.742 5.743 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.543 -1.531 4.614 0.00 0.00 +0.262 C ATOM 5 O LIG 1 -2.674 -1.217 4.250 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.261 -3.374 6.132 0.00 0.00 +0.185 C BRANCH 6 7 ATOM 7 C LIG 1 -2.070 -4.772 5.713 0.00 0.00 +0.094 C ATOM 8 N LIG 1 -1.923 -5.875 5.384 0.00 0.00 -0.194 NA ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -2.218 -3.262 7.664 0.00 0.00 +0.037 C BRANCH 9 10 ATOM 10 C LIG 1 -2.454 -1.842 8.221 0.00 0.00 +0.003 C ATOM 11 C LIG 1 -2.330 -1.859 9.747 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.818 -1.276 7.823 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 13 ATOM 13 N LIG 1 -0.318 0.513 4.489 0.00 0.00 -0.161 N ATOM 14 H LIG 1 -0.719 1.196 3.850 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 0.159 0.963 5.705 0.00 0.00 +0.421 C ATOM 16 O LIG 1 0.667 0.264 6.575 0.00 0.00 -0.225 OA BRANCH 15 17 ATOM 17 O LIG 1 -0.018 2.315 5.801 0.00 0.00 -0.441 OA BRANCH 17 18 ATOM 18 C LIG 1 0.434 2.919 7.019 0.00 0.00 +0.138 C ATOM 19 C LIG 1 -0.339 2.303 8.184 0.00 0.00 +0.044 C ATOM 20 C LIG 1 0.154 4.417 6.921 0.00 0.00 +0.044 C ATOM 21 C LIG 1 1.933 2.660 7.162 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 1 13 BRANCH 1 22 ATOM 22 C LIG 1 -0.220 -1.009 2.546 0.00 0.00 +0.031 C BRANCH 22 23 ATOM 23 C LIG 1 -0.243 -2.463 2.032 0.00 0.00 +0.002 C ATOM 24 C LIG 1 -0.236 -2.541 0.505 0.00 0.00 +0.000 C ATOM 25 C LIG 1 0.958 -3.228 2.594 0.00 0.00 +0.000 C ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 10 ENDMDL MODEL 1422 REMARK Name = DCSD001590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.016 0.476 0.728 0.00 0.00 +0.245 C ATOM 2 C LIG 1 2.482 1.782 1.366 0.00 0.00 +0.205 C ATOM 3 O LIG 1 1.319 2.618 1.517 0.00 0.00 -0.323 OA ATOM 4 C LIG 1 0.167 1.934 1.004 0.00 0.00 +0.281 C ATOM 5 C LIG 1 0.694 0.843 0.087 0.00 0.00 +0.267 C ENDROOT BRANCH 4 6 ATOM 6 O LIG 1 -0.578 1.343 2.062 0.00 0.00 -0.325 OA ATOM 7 C LIG 1 -1.093 2.327 2.949 0.00 0.00 +0.177 C ENDBRANCH 4 6 BRANCH 1 8 ATOM 8 O LIG 1 1.771 -0.488 1.750 0.00 0.00 -0.443 OA BRANCH 8 9 ATOM 9 C LIG 1 2.807 -1.319 2.044 0.00 0.00 +0.341 C ATOM 10 O LIG 1 3.908 -1.310 1.517 0.00 0.00 -0.245 OA BRANCH 9 14 ATOM 11 C LIG 1 1.707 -4.059 5.135 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.787 -3.114 4.681 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.146 -2.220 3.672 0.00 0.00 +0.006 A ATOM 14 C LIG 1 2.425 -2.271 3.118 0.00 0.00 +0.076 A ATOM 15 C LIG 1 3.345 -3.216 3.571 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.986 -4.110 4.580 0.00 0.00 +0.000 A ENDBRANCH 9 14 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 C LIG 1 3.489 2.539 0.511 0.00 0.00 +0.242 C BRANCH 17 18 ATOM 18 O LIG 1 4.630 1.720 0.324 0.00 0.00 -0.443 OA BRANCH 18 19 ATOM 19 C LIG 1 5.637 2.253 -0.426 0.00 0.00 +0.341 C ATOM 20 O LIG 1 5.635 3.360 -0.942 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 C LIG 1 6.769 1.300 -0.548 0.00 0.00 +0.076 A ATOM 22 C LIG 1 7.029 0.391 0.478 0.00 0.00 +0.006 A ATOM 23 C LIG 1 8.093 -0.504 0.363 0.00 0.00 +0.000 A ATOM 24 C LIG 1 8.896 -0.490 -0.776 0.00 0.00 +0.000 A ATOM 25 C LIG 1 8.636 0.418 -1.802 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.573 1.314 -1.688 0.00 0.00 +0.006 A ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 5 27 ATOM 27 O LIG 1 0.917 1.395 -1.204 0.00 0.00 -0.440 OA BRANCH 27 28 ATOM 28 C LIG 1 0.837 0.526 -2.249 0.00 0.00 +0.341 C ATOM 29 O LIG 1 0.595 -0.668 -2.171 0.00 0.00 -0.245 OA BRANCH 28 30 ATOM 30 C LIG 1 1.090 1.224 -3.535 0.00 0.00 +0.076 A ATOM 31 C LIG 1 1.361 2.592 -3.545 0.00 0.00 +0.006 A ATOM 32 C LIG 1 1.598 3.248 -4.753 0.00 0.00 +0.000 A ATOM 33 C LIG 1 1.565 2.535 -5.951 0.00 0.00 +0.000 A ATOM 34 C LIG 1 1.294 1.167 -5.942 0.00 0.00 +0.000 A ATOM 35 C LIG 1 1.057 0.511 -4.734 0.00 0.00 +0.006 A ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 5 27 TORSDOF 11 ENDMDL MODEL 1423 REMARK Name = DCSD001591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -2.083 -4.986 0.424 0.00 0.00 -0.196 N ATOM 2 H UNK A 1 -2.800 -5.673 0.643 0.00 0.00 +0.000 HD ATOM 3 C UNK A 1 -2.047 -3.812 1.166 0.00 0.00 +0.262 C ATOM 4 O UNK A 1 -1.233 -2.904 1.004 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 -3.124 -3.774 2.247 0.00 0.00 +0.187 C BRANCH 5 6 ATOM 6 N UNK A 1 -3.498 -2.371 2.427 0.00 0.00 -0.161 N ATOM 7 H UNK A 1 -3.006 -1.829 3.119 0.00 0.00 +0.000 HD ATOM 8 C UNK A 0 -4.484 -1.761 1.700 0.00 0.00 +0.422 C ATOM 9 O UNK A 0 -5.170 -2.281 0.826 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O UNK A 0 -4.593 -0.459 2.099 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C UNK A 0 -5.589 0.319 1.427 0.00 0.00 +0.237 C BRANCH 11 12 ATOM 12 C UNK A 0 -5.577 1.714 1.981 0.00 0.00 +0.021 A ATOM 13 C UNK A 0 -4.757 2.685 1.406 0.00 0.00 -0.001 A ATOM 14 C UNK A 0 -4.745 3.981 1.921 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 -5.553 4.307 3.010 0.00 0.00 +0.000 A ATOM 16 C UNK A 0 -6.373 3.336 3.585 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 -6.385 2.039 3.071 0.00 0.00 -0.001 A ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C UNK A 1 -2.573 -4.340 3.557 0.00 0.00 +0.141 C BRANCH 18 19 ATOM 19 C UNK A 1 -2.647 -5.848 3.567 0.00 0.00 +0.319 C ATOM 20 O UNK A 1 -3.455 -6.495 2.913 0.00 0.00 -0.250 OA BRANCH 19 21 ATOM 21 O UNK A 1 -1.674 -6.357 4.376 0.00 0.00 -0.456 OA BRANCH 21 22 ATOM 22 C UNK A 1 -1.616 -7.785 4.446 0.00 0.00 +0.136 C ATOM 23 C UNK A 1 -2.946 -8.299 4.995 0.00 0.00 +0.044 C ATOM 24 C UNK A 1 -0.469 -8.153 5.385 0.00 0.00 +0.044 C ATOM 25 C UNK A 1 -1.358 -8.331 3.043 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 3 5 BRANCH 1 26 ATOM 26 C UNK A 1 -1.155 -5.281 -0.639 0.00 0.00 +0.177 C BRANCH 26 27 ATOM 27 C UNK A 1 -0.926 -6.789 -0.632 0.00 0.00 +0.262 C ATOM 28 O UNK A 1 -1.808 -7.598 -0.351 0.00 0.00 -0.272 OA ATOM 29 N LEU A 2 0.362 -7.120 -1.026 0.00 0.00 -0.203 N ATOM 30 H LEU A 2 1.012 -6.368 -1.235 0.00 0.00 +0.000 HD BRANCH 29 31 ATOM 31 CA LEU A 2 0.827 -8.483 -1.153 0.00 0.00 +0.128 C BRANCH 31 32 ATOM 32 C LEU A 2 0.479 -9.028 -2.542 0.00 0.00 +0.204 C BRANCH 32 33 ATOM 33 O LEU A 2 1.167 -8.305 -3.555 0.00 0.00 -0.218 OA ATOM 34 H LEU A 2 0.906 -8.695 -4.404 0.00 0.00 +0.000 HD ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 CB LEU A 2 2.335 -8.581 -0.860 0.00 0.00 +0.024 C BRANCH 35 36 ATOM 36 CG LEU A 2 2.904 -10.016 -0.833 0.00 0.00 +0.002 C ATOM 37 CD2 LEU A 2 4.414 -10.044 -0.593 0.00 0.00 +0.000 C ATOM 38 CD1 LEU A 2 2.195 -10.829 0.254 0.00 0.00 +0.000 C ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 39 ATOM 39 C UNK A 1 -1.678 -4.828 -2.006 0.00 0.00 +0.057 C BRANCH 39 43 ATOM 40 C UNK A 1 -1.172 -0.609 -2.663 0.00 0.00 +0.000 A ATOM 41 C UNK A 1 -0.167 -1.500 -3.041 0.00 0.00 -0.000 A ATOM 42 C UNK A 1 -0.331 -2.868 -2.828 0.00 0.00 -0.004 A ATOM 43 C UNK A 1 -1.501 -3.347 -2.237 0.00 0.00 -0.020 A ATOM 44 C UNK A 1 -2.506 -2.456 -1.860 0.00 0.00 -0.004 A ATOM 45 C UNK A 1 -2.341 -1.088 -2.073 0.00 0.00 -0.000 A ENDBRANCH 39 43 ENDBRANCH 26 39 ENDBRANCH 1 26 TORSDOF 18 ENDMDL MODEL 1424 REMARK Name = DCSD001592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 1.746 1.061 0.315 0.00 0.00 -0.196 N ATOM 2 H UNK A 1 1.437 1.887 -0.189 0.00 0.00 +0.000 HD ATOM 3 C UNK A 1 2.812 1.183 1.196 0.00 0.00 +0.262 C ATOM 4 O UNK A 1 3.281 0.265 1.864 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 3.316 2.619 1.287 0.00 0.00 +0.177 C BRANCH 5 6 ATOM 6 N UNK A 1 4.736 2.560 1.520 0.00 0.00 -0.161 N ATOM 7 H UNK A 1 5.065 2.587 2.482 0.00 0.00 +0.000 HD ATOM 8 C UNK A 0 5.678 2.468 0.514 0.00 0.00 +0.421 C ATOM 9 O UNK A 0 5.437 2.425 -0.688 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O UNK A 0 6.932 2.431 1.055 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C UNK A 0 8.013 2.335 0.120 0.00 0.00 +0.138 C ATOM 12 C UNK A 0 7.853 1.042 -0.677 0.00 0.00 +0.044 C ATOM 13 C UNK A 0 9.313 2.315 0.921 0.00 0.00 +0.044 C ATOM 14 C UNK A 0 7.968 3.553 -0.801 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 15 ATOM 15 C UNK A 1 2.577 3.374 2.400 0.00 0.00 +0.043 C BRANCH 15 16 ATOM 16 C UNK A 1 2.628 4.896 2.244 0.00 0.00 +0.112 C BRANCH 16 17 ATOM 17 C UNK A 1 2.041 5.377 0.935 0.00 0.00 +0.317 C ATOM 18 O UNK A 1 2.648 6.007 0.080 0.00 0.00 -0.250 OA BRANCH 17 19 ATOM 19 O UNK A 1 0.741 4.965 0.853 0.00 0.00 -0.444 OA BRANCH 19 20 ATOM 20 C UNK A 1 0.057 5.320 -0.353 0.00 0.00 +0.235 C BRANCH 20 21 ATOM 21 C UNK A 1 -1.349 4.801 -0.289 0.00 0.00 +0.021 A ATOM 22 C UNK A 1 -2.362 5.595 0.249 0.00 0.00 -0.001 A ATOM 23 C UNK A 1 -3.669 5.113 0.308 0.00 0.00 -0.000 A ATOM 24 C UNK A 1 -3.964 3.836 -0.171 0.00 0.00 +0.000 A ATOM 25 C UNK A 1 -2.951 3.042 -0.709 0.00 0.00 -0.000 A ATOM 26 C UNK A 1 -1.644 3.524 -0.768 0.00 0.00 -0.001 A ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 3 5 BRANCH 1 27 ATOM 27 C UNK A 1 1.055 -0.186 0.083 0.00 0.00 +0.177 C BRANCH 27 28 ATOM 28 C UNK A 1 -0.385 0.002 0.548 0.00 0.00 +0.262 C ATOM 29 O UNK A 1 -1.355 -0.209 -0.177 0.00 0.00 -0.272 OA ATOM 30 N LEU A 2 -0.455 0.385 1.880 0.00 0.00 -0.203 N ATOM 31 H LEU A 2 0.414 0.533 2.386 0.00 0.00 +0.000 HD BRANCH 30 32 ATOM 32 CA LEU A 2 -1.701 0.584 2.584 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LEU A 2 -2.202 -0.749 3.151 0.00 0.00 +0.204 C BRANCH 33 34 ATOM 34 O LEU A 2 -1.300 -1.252 4.128 0.00 0.00 -0.218 OA ATOM 35 H LEU A 2 -1.671 -2.091 4.445 0.00 0.00 +0.000 HD ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 36 ATOM 36 CB LEU A 2 -1.550 1.653 3.682 0.00 0.00 +0.024 C BRANCH 36 37 ATOM 37 CG LEU A 2 -2.860 2.041 4.401 0.00 0.00 +0.002 C ATOM 38 CD2 LEU A 2 -2.636 3.064 5.516 0.00 0.00 +0.000 C ATOM 39 CD1 LEU A 2 -3.859 2.600 3.384 0.00 0.00 +0.000 C ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C UNK A 1 1.088 -0.601 -1.392 0.00 0.00 +0.057 C BRANCH 40 44 ATOM 41 C UNK A 1 5.088 -1.095 -2.889 0.00 0.00 +0.000 A ATOM 42 C UNK A 1 4.418 -2.177 -2.320 0.00 0.00 -0.000 A ATOM 43 C UNK A 1 3.120 -2.017 -1.834 0.00 0.00 -0.004 A ATOM 44 C UNK A 1 2.492 -0.774 -1.918 0.00 0.00 -0.020 A ATOM 45 C UNK A 1 3.163 0.308 -2.487 0.00 0.00 -0.004 A ATOM 46 C UNK A 1 4.460 0.148 -2.973 0.00 0.00 -0.000 A ENDBRANCH 40 44 ENDBRANCH 27 40 ENDBRANCH 1 27 TORSDOF 19 ENDMDL MODEL 1425 REMARK Name = DCSD001593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.194 2.505 5.766 0.00 0.00 +0.180 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 0.455 1.022 5.527 0.00 0.00 +0.262 C ATOM 3 O UNK A 1 1.097 0.322 6.307 0.00 0.00 -0.272 OA ATOM 4 N LEU A 2 -0.156 0.562 4.365 0.00 0.00 -0.196 N ATOM 5 H LEU A 2 -0.665 1.231 3.791 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA LEU A 2 -0.108 -0.811 3.932 0.00 0.00 +0.173 C BRANCH 6 7 ATOM 7 C LEU A 2 -1.258 -1.539 4.619 0.00 0.00 +0.261 C ATOM 8 O LEU A 2 -2.440 -1.278 4.403 0.00 0.00 -0.272 OA ATOM 9 N LEU A 3 -0.808 -2.547 5.461 0.00 0.00 -0.203 N ATOM 10 H LEU A 3 0.191 -2.695 5.569 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 CA LEU A 3 -1.694 -3.422 6.194 0.00 0.00 +0.128 C BRANCH 11 12 ATOM 12 C LEU A 3 -2.100 -4.611 5.318 0.00 0.00 +0.204 C BRANCH 12 13 ATOM 13 O LEU A 3 -0.969 -5.411 4.999 0.00 0.00 -0.218 OA ATOM 14 H LEU A 3 -1.290 -6.142 4.446 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 CB LEU A 3 -1.050 -3.877 7.516 0.00 0.00 +0.024 C BRANCH 15 16 ATOM 16 CG LEU A 3 -1.970 -4.703 8.441 0.00 0.00 +0.002 C ATOM 17 CD2 LEU A 3 -1.257 -5.172 9.710 0.00 0.00 +0.000 C ATOM 18 CD1 LEU A 3 -3.200 -3.873 8.819 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 CB LEU A 2 -0.230 -0.944 2.409 0.00 0.00 +0.031 C BRANCH 19 20 ATOM 20 CG LEU A 2 -0.250 -2.394 1.886 0.00 0.00 +0.002 C ATOM 21 CD2 LEU A 2 -0.430 -2.464 0.369 0.00 0.00 +0.000 C ATOM 22 CD1 LEU A 2 1.047 -3.105 2.285 0.00 0.00 +0.000 C ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 N UNK A 1 1.362 3.045 6.414 0.00 0.00 -0.161 N ATOM 24 H UNK A 1 1.878 2.442 7.051 0.00 0.00 +0.000 HD ATOM 25 C UNK A 0 1.822 4.332 6.222 0.00 0.00 +0.421 C ATOM 26 O UNK A 0 1.310 5.172 5.489 0.00 0.00 -0.225 OA BRANCH 25 27 ATOM 27 O UNK A 0 2.944 4.540 6.974 0.00 0.00 -0.441 OA BRANCH 27 28 ATOM 28 C UNK A 0 3.533 5.842 6.871 0.00 0.00 +0.138 C ATOM 29 C UNK A 0 3.942 6.077 5.418 0.00 0.00 +0.044 C ATOM 30 C UNK A 0 4.756 5.867 7.785 0.00 0.00 +0.044 C ATOM 31 C UNK A 0 2.503 6.877 7.322 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 32 ATOM 32 C UNK A 1 -1.075 2.694 6.607 0.00 0.00 +0.058 C BRANCH 32 36 ATOM 33 C UNK A 1 -0.847 0.731 10.425 0.00 0.00 +0.139 A ATOM 34 C UNK A 1 -0.412 2.050 10.291 0.00 0.00 +0.037 A ATOM 35 C UNK A 1 -0.486 2.686 9.052 0.00 0.00 -0.001 A ATOM 36 C UNK A 1 -0.995 2.004 7.947 0.00 0.00 -0.020 A ATOM 37 C UNK A 1 -1.429 0.686 8.080 0.00 0.00 -0.001 A ATOM 38 C UNK A 1 -1.356 0.049 9.319 0.00 0.00 +0.037 A BRANCH 33 39 ATOM 39 O UNK A 1 -0.777 0.110 11.633 0.00 0.00 -0.471 OA BRANCH 39 40 ATOM 40 C UNK A 1 -1.240 -1.238 11.699 0.00 0.00 +0.232 C BRANCH 40 44 ATOM 41 C UNK A 1 -0.871 -2.651 15.733 0.00 0.00 +0.000 A ATOM 42 C UNK A 1 -2.047 -2.026 15.318 0.00 0.00 -0.000 A ATOM 43 C UNK A 1 -2.167 -1.567 14.006 0.00 0.00 -0.001 A ATOM 44 C UNK A 1 -1.111 -1.733 13.110 0.00 0.00 +0.021 A ATOM 45 C UNK A 1 0.065 -2.357 13.526 0.00 0.00 -0.001 A ATOM 46 C UNK A 1 0.185 -2.816 14.837 0.00 0.00 -0.000 A ENDBRANCH 40 44 ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 32 36 ENDBRANCH 1 32 TORSDOF 18 ENDMDL MODEL 1426 REMARK Name = DCSD001594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 3.316 2.619 1.287 0.00 0.00 +0.177 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 2.812 1.183 1.196 0.00 0.00 +0.262 C ATOM 3 O UNK A 1 3.281 0.265 1.864 0.00 0.00 -0.272 OA ATOM 4 N LEU A 2 1.746 1.061 0.315 0.00 0.00 -0.196 N ATOM 5 H LEU A 2 1.437 1.887 -0.189 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA LEU A 2 1.055 -0.186 0.083 0.00 0.00 +0.173 C BRANCH 6 7 ATOM 7 C LEU A 2 -0.408 0.154 -0.184 0.00 0.00 +0.261 C ATOM 8 O LEU A 2 -0.777 0.799 -1.163 0.00 0.00 -0.272 OA ATOM 9 N LEU A 3 -1.253 -0.393 0.772 0.00 0.00 -0.203 N ATOM 10 H LEU A 3 -0.855 -0.921 1.542 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 CA LEU A 3 -2.692 -0.264 0.725 0.00 0.00 +0.128 C BRANCH 11 12 ATOM 12 C LEU A 3 -3.350 -1.529 1.284 0.00 0.00 +0.204 C BRANCH 12 13 ATOM 13 O LEU A 3 -2.899 -2.683 0.585 0.00 0.00 -0.218 OA ATOM 14 H LEU A 3 -3.350 -3.445 0.983 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 CB LEU A 3 -3.155 1.001 1.470 0.00 0.00 +0.024 C BRANCH 15 16 ATOM 16 CG LEU A 3 -4.665 1.307 1.361 0.00 0.00 +0.002 C ATOM 17 CD2 LEU A 3 -5.073 2.541 2.167 0.00 0.00 +0.000 C ATOM 18 CD1 LEU A 3 -5.045 1.504 -0.109 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 CB LEU A 2 1.643 -0.965 -1.100 0.00 0.00 +0.031 C BRANCH 19 20 ATOM 20 CG LEU A 2 0.908 -2.277 -1.441 0.00 0.00 +0.002 C ATOM 21 CD2 LEU A 2 1.504 -2.979 -2.662 0.00 0.00 +0.000 C ATOM 22 CD1 LEU A 2 0.948 -3.219 -0.234 0.00 0.00 +0.000 C ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 N UNK A 1 4.736 2.560 1.520 0.00 0.00 -0.161 N ATOM 24 H UNK A 1 5.065 2.587 2.482 0.00 0.00 +0.000 HD ATOM 25 C UNK A 0 5.678 2.468 0.514 0.00 0.00 +0.421 C ATOM 26 O UNK A 0 5.437 2.425 -0.688 0.00 0.00 -0.225 OA BRANCH 25 27 ATOM 27 O UNK A 0 6.932 2.431 1.055 0.00 0.00 -0.441 OA BRANCH 27 28 ATOM 28 C UNK A 0 8.013 2.335 0.120 0.00 0.00 +0.138 C ATOM 29 C UNK A 0 7.853 1.042 -0.677 0.00 0.00 +0.044 C ATOM 30 C UNK A 0 9.313 2.315 0.921 0.00 0.00 +0.044 C ATOM 31 C UNK A 0 7.968 3.553 -0.801 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 32 ATOM 32 C UNK A 1 2.577 3.374 2.400 0.00 0.00 +0.043 C BRANCH 32 33 ATOM 33 C UNK A 1 3.011 4.836 2.539 0.00 0.00 +0.112 C BRANCH 33 34 ATOM 34 C UNK A 1 2.812 5.635 1.270 0.00 0.00 +0.317 C ATOM 35 O UNK A 1 3.700 6.200 0.647 0.00 0.00 -0.250 OA BRANCH 34 36 ATOM 36 O UNK A 1 1.491 5.596 0.923 0.00 0.00 -0.444 OA BRANCH 36 37 ATOM 37 C UNK A 1 1.150 6.287 -0.283 0.00 0.00 +0.235 C BRANCH 37 41 ATOM 38 C UNK A 1 -3.066 5.899 -0.974 0.00 0.00 +0.000 A ATOM 39 C UNK A 1 -2.577 6.971 -0.228 0.00 0.00 -0.000 A ATOM 40 C UNK A 1 -1.206 7.097 -0.003 0.00 0.00 -0.001 A ATOM 41 C UNK A 1 -0.325 6.151 -0.525 0.00 0.00 +0.021 A ATOM 42 C UNK A 1 -0.814 5.079 -1.271 0.00 0.00 -0.001 A ATOM 43 C UNK A 1 -2.184 4.953 -1.496 0.00 0.00 -0.000 A ENDBRANCH 37 41 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 19 ENDMDL MODEL 1427 REMARK Name = DCSD001595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.191 2.885 4.517 0.00 0.00 +0.187 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 0.395 1.525 3.854 0.00 0.00 +0.262 C ATOM 3 O UNK A 1 1.131 1.360 2.883 0.00 0.00 -0.272 OA ATOM 4 N LEU A 2 -0.318 0.513 4.489 0.00 0.00 -0.196 N ATOM 5 H LEU A 2 -0.900 0.761 5.287 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA LEU A 2 -0.276 -0.866 4.077 0.00 0.00 +0.173 C BRANCH 6 7 ATOM 7 C LEU A 2 -0.410 -1.715 5.337 0.00 0.00 +0.261 C ATOM 8 O LEU A 2 -1.422 -1.721 6.035 0.00 0.00 -0.272 OA ATOM 9 N LEU A 3 0.713 -2.501 5.556 0.00 0.00 -0.203 N ATOM 10 H LEU A 3 1.499 -2.434 4.917 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 CA LEU A 3 0.824 -3.435 6.654 0.00 0.00 +0.128 C BRANCH 11 12 ATOM 12 C LEU A 3 0.206 -4.781 6.261 0.00 0.00 +0.204 C BRANCH 12 13 ATOM 13 O LEU A 3 0.931 -5.376 5.192 0.00 0.00 -0.218 OA ATOM 14 H LEU A 3 0.494 -6.219 4.992 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 CB LEU A 3 2.288 -3.585 7.103 0.00 0.00 +0.024 C BRANCH 15 16 ATOM 16 CG LEU A 3 2.500 -4.455 8.361 0.00 0.00 +0.002 C ATOM 17 CD2 LEU A 3 3.977 -4.611 8.725 0.00 0.00 +0.000 C ATOM 18 CD1 LEU A 3 1.742 -3.842 9.543 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 CB LEU A 2 -1.394 -1.210 3.084 0.00 0.00 +0.031 C BRANCH 19 20 ATOM 20 CG LEU A 2 -1.444 -2.689 2.653 0.00 0.00 +0.002 C ATOM 21 CD2 LEU A 2 -2.611 -2.982 1.708 0.00 0.00 +0.000 C ATOM 22 CD1 LEU A 2 -0.125 -3.075 1.977 0.00 0.00 +0.000 C ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 23 C UNK A 0 -0.763 4.316 2.717 0.00 0.00 +0.422 C ATOM 24 O UNK A 0 -1.922 3.928 2.818 0.00 0.00 -0.225 OA ATOM 25 N UNK A 1 0.304 3.893 3.463 0.00 0.00 -0.161 N ATOM 26 H UNK A 1 1.209 4.294 3.278 0.00 0.00 +0.000 HD BRANCH 23 27 ATOM 27 O UNK A 0 -0.335 5.256 1.821 0.00 0.00 -0.428 OA BRANCH 27 28 ATOM 28 C UNK A 0 -1.341 5.802 0.961 0.00 0.00 +0.237 C BRANCH 28 32 ATOM 29 C UNK A 0 0.465 8.685 -1.652 0.00 0.00 +0.000 A ATOM 30 C UNK A 0 0.391 7.346 -2.036 0.00 0.00 -0.000 A ATOM 31 C UNK A 0 -0.196 6.409 -1.186 0.00 0.00 -0.001 A ATOM 32 C UNK A 0 -0.710 6.811 0.047 0.00 0.00 +0.021 A ATOM 33 C UNK A 0 -0.636 8.150 0.430 0.00 0.00 -0.001 A ATOM 34 C UNK A 0 -0.049 9.087 -0.419 0.00 0.00 -0.000 A ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 25 BRANCH 1 35 ATOM 35 C UNK A 1 1.266 3.117 5.579 0.00 0.00 +0.141 C BRANCH 35 36 ATOM 36 C UNK A 1 0.892 2.451 6.882 0.00 0.00 +0.319 C ATOM 37 O UNK A 1 -0.261 2.216 7.220 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O UNK A 1 2.017 2.135 7.585 0.00 0.00 -0.456 OA BRANCH 38 39 ATOM 39 C UNK A 1 1.798 1.466 8.830 0.00 0.00 +0.136 C ATOM 40 C UNK A 1 0.967 2.378 9.732 0.00 0.00 +0.044 C ATOM 41 C UNK A 1 3.165 1.195 9.454 0.00 0.00 +0.044 C ATOM 42 C UNK A 1 1.063 0.155 8.555 0.00 0.00 +0.044 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 18 ENDMDL MODEL 1428 REMARK Name = DCSD001596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 3.316 2.619 1.287 0.00 0.00 +0.177 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 2.812 1.183 1.196 0.00 0.00 +0.262 C ATOM 3 O UNK A 1 3.281 0.265 1.864 0.00 0.00 -0.272 OA ATOM 4 N LEU A 2 1.746 1.061 0.315 0.00 0.00 -0.196 N ATOM 5 H LEU A 2 1.437 1.887 -0.189 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA LEU A 2 1.055 -0.186 0.083 0.00 0.00 +0.173 C BRANCH 6 7 ATOM 7 C LEU A 2 -0.032 -0.303 1.148 0.00 0.00 +0.261 C ATOM 8 O LEU A 2 -0.984 0.471 1.220 0.00 0.00 -0.272 OA ATOM 9 N LEU A 3 0.164 -1.402 1.973 0.00 0.00 -0.203 N ATOM 10 H LEU A 3 0.979 -1.991 1.831 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 CA LEU A 3 -0.748 -1.770 3.033 0.00 0.00 +0.128 C BRANCH 11 12 ATOM 12 C LEU A 3 -1.875 -2.644 2.474 0.00 0.00 +0.204 C BRANCH 12 13 ATOM 13 O LEU A 3 -1.362 -3.875 1.981 0.00 0.00 -0.218 OA ATOM 14 H LEU A 3 -2.120 -4.379 1.644 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 CB LEU A 3 -0.001 -2.465 4.185 0.00 0.00 +0.024 C BRANCH 15 16 ATOM 16 CG LEU A 3 -0.862 -2.773 5.429 0.00 0.00 +0.002 C ATOM 17 CD2 LEU A 3 -0.080 -3.512 6.516 0.00 0.00 +0.000 C ATOM 18 CD1 LEU A 3 -1.428 -1.470 6.000 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 CB LEU A 2 0.433 -0.254 -1.318 0.00 0.00 +0.031 C BRANCH 19 20 ATOM 20 CG LEU A 2 -0.374 -1.536 -1.606 0.00 0.00 +0.002 C ATOM 21 CD2 LEU A 2 -1.015 -1.522 -2.994 0.00 0.00 +0.000 C ATOM 22 CD1 LEU A 2 0.535 -2.761 -1.470 0.00 0.00 +0.000 C ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 23 C UNK A 0 5.678 2.468 0.514 0.00 0.00 +0.422 C ATOM 24 O UNK A 0 5.437 2.425 -0.688 0.00 0.00 -0.225 OA ATOM 25 N UNK A 1 4.736 2.560 1.520 0.00 0.00 -0.161 N ATOM 26 H UNK A 1 5.065 2.587 2.482 0.00 0.00 +0.000 HD BRANCH 23 27 ATOM 27 O UNK A 0 6.932 2.431 1.055 0.00 0.00 -0.428 OA BRANCH 27 28 ATOM 28 C UNK A 0 8.013 2.335 0.120 0.00 0.00 +0.237 C BRANCH 28 32 ATOM 29 C UNK A 0 11.723 2.249 2.274 0.00 0.00 +0.000 A ATOM 30 C UNK A 0 11.060 1.058 1.978 0.00 0.00 -0.000 A ATOM 31 C UNK A 0 9.854 1.086 1.278 0.00 0.00 -0.001 A ATOM 32 C UNK A 0 9.311 2.305 0.874 0.00 0.00 +0.021 A ATOM 33 C UNK A 0 9.973 3.497 1.169 0.00 0.00 -0.001 A ATOM 34 C UNK A 0 11.180 3.468 1.870 0.00 0.00 -0.000 A ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 25 BRANCH 1 35 ATOM 35 C UNK A 1 2.577 3.374 2.400 0.00 0.00 +0.043 C BRANCH 35 36 ATOM 36 C UNK A 1 3.011 4.836 2.539 0.00 0.00 +0.112 C BRANCH 36 37 ATOM 37 C UNK A 1 2.812 5.635 1.270 0.00 0.00 +0.317 C ATOM 38 O UNK A 1 1.738 5.815 0.713 0.00 0.00 -0.250 OA BRANCH 37 39 ATOM 39 O UNK A 1 4.015 6.145 0.873 0.00 0.00 -0.456 OA BRANCH 39 40 ATOM 40 C UNK A 1 3.982 6.957 -0.305 0.00 0.00 +0.136 C ATOM 41 C UNK A 1 3.467 6.108 -1.467 0.00 0.00 +0.044 C ATOM 42 C UNK A 1 5.407 7.431 -0.578 0.00 0.00 +0.044 C ATOM 43 C UNK A 1 3.058 8.147 -0.050 0.00 0.00 +0.044 C ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 19 ENDMDL MODEL 1429 REMARK Name = DCSD001597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 1.743 0.809 0.757 0.00 0.00 -0.196 N ATOM 2 H UNK A 1 1.461 1.147 1.673 0.00 0.00 +0.000 HD ATOM 3 C UNK A 1 2.790 1.451 0.110 0.00 0.00 +0.262 C ATOM 4 O UNK A 1 3.227 1.142 -0.997 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 3.376 2.586 0.946 0.00 0.00 +0.187 C BRANCH 5 6 ATOM 6 N UNK A 1 3.863 3.597 0.007 0.00 0.00 -0.161 N ATOM 7 H UNK A 1 4.819 3.542 -0.304 0.00 0.00 +0.000 HD ATOM 8 C UNK A 0 3.080 4.614 -0.469 0.00 0.00 +0.421 C ATOM 9 O UNK A 0 1.903 4.818 -0.188 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O UNK A 0 3.819 5.385 -1.320 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C UNK A 0 3.136 6.500 -1.906 0.00 0.00 +0.138 C ATOM 12 C UNK A 0 1.956 5.973 -2.721 0.00 0.00 +0.044 C ATOM 13 C UNK A 0 4.131 7.226 -2.808 0.00 0.00 +0.044 C ATOM 14 C UNK A 0 2.656 7.420 -0.784 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 15 ATOM 15 C UNK A 1 4.533 2.066 1.799 0.00 0.00 +0.141 C BRANCH 15 16 ATOM 16 C UNK A 1 4.023 1.426 3.068 0.00 0.00 +0.320 C ATOM 17 O UNK A 1 2.956 1.713 3.595 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 O UNK A 1 4.906 0.481 3.502 0.00 0.00 -0.443 OA BRANCH 18 19 ATOM 19 C UNK A 1 4.521 -0.226 4.685 0.00 0.00 +0.235 C BRANCH 19 20 ATOM 20 C UNK A 1 5.588 -1.222 5.029 0.00 0.00 +0.021 A ATOM 21 C UNK A 1 6.641 -0.854 5.867 0.00 0.00 -0.001 A ATOM 22 C UNK A 1 7.634 -1.780 6.187 0.00 0.00 -0.000 A ATOM 23 C UNK A 1 7.574 -3.074 5.670 0.00 0.00 +0.000 A ATOM 24 C UNK A 1 6.521 -3.443 4.833 0.00 0.00 -0.000 A ATOM 25 C UNK A 1 5.528 -2.517 4.512 0.00 0.00 -0.001 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 3 5 BRANCH 1 26 ATOM 26 C UNK A 1 1.034 -0.317 0.194 0.00 0.00 +0.177 C BRANCH 26 27 ATOM 27 C UNK A 1 1.807 -1.574 0.577 0.00 0.00 +0.262 C ATOM 28 O UNK A 1 2.392 -1.698 1.651 0.00 0.00 -0.272 OA ATOM 29 N LEU A 2 1.721 -2.555 -0.401 0.00 0.00 -0.203 N ATOM 30 H LEU A 2 1.210 -2.344 -1.253 0.00 0.00 +0.000 HD BRANCH 29 31 ATOM 31 CA LEU A 2 2.322 -3.863 -0.268 0.00 0.00 +0.128 C BRANCH 31 32 ATOM 32 C LEU A 2 1.448 -4.914 -0.959 0.00 0.00 +0.204 C BRANCH 32 33 ATOM 33 O LEU A 2 1.383 -4.676 -2.359 0.00 0.00 -0.218 OA ATOM 34 H LEU A 2 0.819 -5.371 -2.735 0.00 0.00 +0.000 HD ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 CB LEU A 2 3.761 -3.866 -0.813 0.00 0.00 +0.024 C BRANCH 35 36 ATOM 36 CG LEU A 2 4.542 -5.180 -0.591 0.00 0.00 +0.002 C ATOM 37 CD2 LEU A 2 5.942 -5.141 -1.203 0.00 0.00 +0.000 C ATOM 38 CD1 LEU A 2 4.644 -5.470 0.909 0.00 0.00 +0.000 C ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 39 ATOM 39 C UNK A 1 -0.410 -0.404 0.700 0.00 0.00 +0.057 C BRANCH 39 43 ATOM 40 C UNK A 1 -3.045 2.331 -1.314 0.00 0.00 +0.000 A ATOM 41 C UNK A 1 -2.857 1.044 -1.819 0.00 0.00 -0.000 A ATOM 42 C UNK A 1 -2.003 0.157 -1.165 0.00 0.00 -0.004 A ATOM 43 C UNK A 1 -1.335 0.556 -0.007 0.00 0.00 -0.020 A ATOM 44 C UNK A 1 -1.523 1.843 0.497 0.00 0.00 -0.004 A ATOM 45 C UNK A 1 -2.377 2.731 -0.157 0.00 0.00 -0.000 A ENDBRANCH 39 43 ENDBRANCH 26 39 ENDBRANCH 1 26 TORSDOF 18 ENDMDL MODEL 1430 REMARK Name = DCSD001598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 1.746 1.061 0.315 0.00 0.00 -0.196 N ATOM 2 H UNK A 1 1.437 1.887 -0.189 0.00 0.00 +0.000 HD ATOM 3 C UNK A 1 2.812 1.183 1.196 0.00 0.00 +0.262 C ATOM 4 O UNK A 1 3.281 0.265 1.864 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 3.316 2.619 1.287 0.00 0.00 +0.177 C BRANCH 5 6 ATOM 6 N UNK A 1 4.736 2.560 1.520 0.00 0.00 -0.161 N ATOM 7 H UNK A 1 5.065 2.587 2.482 0.00 0.00 +0.000 HD ATOM 8 C UNK A 0 5.678 2.468 0.514 0.00 0.00 +0.422 C ATOM 9 O UNK A 0 5.437 2.425 -0.688 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O UNK A 0 6.932 2.431 1.055 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C UNK A 0 8.013 2.335 0.120 0.00 0.00 +0.237 C BRANCH 11 12 ATOM 12 C UNK A 0 9.311 2.305 0.874 0.00 0.00 +0.021 A ATOM 13 C UNK A 0 9.854 1.086 1.278 0.00 0.00 -0.001 A ATOM 14 C UNK A 0 11.060 1.058 1.978 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 11.723 2.249 2.274 0.00 0.00 +0.000 A ATOM 16 C UNK A 0 11.180 3.468 1.870 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 9.973 3.497 1.169 0.00 0.00 -0.001 A ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C UNK A 1 2.577 3.374 2.400 0.00 0.00 +0.043 C BRANCH 18 19 ATOM 19 C UNK A 1 3.011 4.836 2.539 0.00 0.00 +0.112 C BRANCH 19 20 ATOM 20 C UNK A 1 2.812 5.635 1.270 0.00 0.00 +0.317 C ATOM 21 O UNK A 1 1.738 5.815 0.713 0.00 0.00 -0.250 OA BRANCH 20 22 ATOM 22 O UNK A 1 4.015 6.145 0.873 0.00 0.00 -0.456 OA BRANCH 22 23 ATOM 23 C UNK A 1 3.982 6.957 -0.305 0.00 0.00 +0.136 C ATOM 24 C UNK A 1 3.467 6.108 -1.467 0.00 0.00 +0.044 C ATOM 25 C UNK A 1 5.407 7.431 -0.578 0.00 0.00 +0.044 C ATOM 26 C UNK A 1 3.058 8.147 -0.050 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 3 5 BRANCH 1 27 ATOM 27 C UNK A 1 1.055 -0.186 0.083 0.00 0.00 +0.177 C BRANCH 27 28 ATOM 28 C UNK A 1 -0.385 0.002 0.548 0.00 0.00 +0.262 C ATOM 29 O UNK A 1 -0.991 1.065 0.432 0.00 0.00 -0.272 OA ATOM 30 N LEU A 2 -0.924 -1.170 1.059 0.00 0.00 -0.203 N ATOM 31 H LEU A 2 -0.330 -1.992 1.109 0.00 0.00 +0.000 HD BRANCH 30 32 ATOM 32 CA LEU A 2 -2.288 -1.280 1.525 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LEU A 2 -2.833 -2.680 1.224 0.00 0.00 +0.204 C BRANCH 33 34 ATOM 34 O LEU A 2 -2.113 -3.668 1.950 0.00 0.00 -0.218 OA ATOM 35 H LEU A 2 -2.503 -4.526 1.718 0.00 0.00 +0.000 HD ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 36 ATOM 36 CB LEU A 2 -2.389 -0.934 3.021 0.00 0.00 +0.024 C BRANCH 36 37 ATOM 37 CG LEU A 2 -3.825 -0.885 3.585 0.00 0.00 +0.002 C ATOM 38 CD2 LEU A 2 -3.857 -0.591 5.085 0.00 0.00 +0.000 C ATOM 39 CD1 LEU A 2 -4.636 0.178 2.836 0.00 0.00 +0.000 C ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C UNK A 1 1.088 -0.601 -1.392 0.00 0.00 +0.057 C BRANCH 40 44 ATOM 41 C UNK A 1 5.088 -1.095 -2.889 0.00 0.00 +0.000 A ATOM 42 C UNK A 1 4.418 -2.177 -2.320 0.00 0.00 -0.000 A ATOM 43 C UNK A 1 3.120 -2.017 -1.834 0.00 0.00 -0.004 A ATOM 44 C UNK A 1 2.492 -0.774 -1.918 0.00 0.00 -0.020 A ATOM 45 C UNK A 1 3.163 0.308 -2.487 0.00 0.00 -0.004 A ATOM 46 C UNK A 1 4.460 0.148 -2.973 0.00 0.00 -0.000 A ENDBRANCH 40 44 ENDBRANCH 27 40 ENDBRANCH 1 27 TORSDOF 19 ENDMDL MODEL 1431 REMARK Name = DCSD001599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PHE A 1 -0.004 1.340 0.898 0.00 0.00 +0.177 C ENDROOT BRANCH 1 2 ATOM 2 N PHE A 1 -0.462 0.152 0.223 0.00 0.00 -0.196 N ATOM 3 H PHE A 1 -0.285 -0.750 0.659 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -1.130 0.178 -0.989 0.00 0.00 +0.260 C ATOM 5 O UNK A 0 -1.418 1.176 -1.638 0.00 0.00 -0.272 OA BRANCH 4 6 ATOM 6 C UNK A 0 -1.512 -1.176 -1.508 0.00 0.00 +0.157 C ATOM 7 N UNK A 0 -2.726 -1.007 -2.292 0.00 0.00 -0.239 N ATOM 8 C UNK A 0 -2.463 -1.145 -3.720 0.00 0.00 +0.097 C ATOM 9 C UNK A 0 -0.947 -1.133 -3.837 0.00 0.00 +0.024 C ATOM 10 C UNK A 0 -3.987 -0.890 -1.726 0.00 0.00 +0.405 C ATOM 11 O UNK A 0 -5.036 -0.889 -2.367 0.00 0.00 -0.226 OA ATOM 12 C UNK A 0 -0.486 -1.712 -2.500 0.00 0.00 +0.031 C BRANCH 10 13 ATOM 13 O UNK A 0 -3.928 -0.777 -0.363 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C UNK A 0 -5.185 -0.653 0.311 0.00 0.00 +0.138 C ATOM 15 C UNK A 0 -5.884 0.610 -0.191 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 -4.897 -0.548 1.807 0.00 0.00 +0.044 C ATOM 17 C UNK A 0 -6.023 -1.895 0.011 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C PHE A 1 -0.755 1.424 2.222 0.00 0.00 +0.262 C ATOM 19 O PHE A 1 -1.068 0.433 2.878 0.00 0.00 -0.272 OA ATOM 20 N LEU A 2 -0.988 2.738 2.605 0.00 0.00 -0.203 N ATOM 21 H LEU A 2 -0.686 3.482 1.983 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 CA LEU A 2 -1.639 3.100 3.843 0.00 0.00 +0.128 C BRANCH 22 23 ATOM 23 C LEU A 2 -1.044 4.404 4.386 0.00 0.00 +0.204 C BRANCH 23 24 ATOM 24 O LEU A 2 -1.305 5.485 3.499 0.00 0.00 -0.218 OA ATOM 25 H LEU A 2 -0.906 6.275 3.897 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 CB LEU A 2 -3.163 3.199 3.657 0.00 0.00 +0.024 C BRANCH 26 27 ATOM 27 CG LEU A 2 -3.966 3.444 4.953 0.00 0.00 +0.002 C ATOM 28 CD2 LEU A 2 -5.466 3.588 4.695 0.00 0.00 +0.000 C ATOM 29 CD1 LEU A 2 -3.721 2.295 5.935 0.00 0.00 +0.000 C ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 20 22 ENDBRANCH 1 18 BRANCH 1 30 ATOM 30 CB PHE A 1 1.509 1.319 1.145 0.00 0.00 +0.057 C BRANCH 30 34 ATOM 31 CZ PHE A 1 3.777 2.368 -2.353 0.00 0.00 +0.000 A ATOM 32 CE2 PHE A 1 3.373 3.360 -1.461 0.00 0.00 -0.000 A ATOM 33 CD2 PHE A 1 2.637 3.020 -0.326 0.00 0.00 -0.004 A ATOM 34 CG PHE A 1 2.306 1.687 -0.083 0.00 0.00 -0.020 A ATOM 35 CD1 PHE A 1 2.711 0.694 -0.976 0.00 0.00 -0.004 A ATOM 36 CE1 PHE A 1 3.446 1.035 -2.111 0.00 0.00 -0.000 A ENDBRANCH 30 34 ENDBRANCH 1 30 TORSDOF 12 ENDMDL MODEL 1432 REMARK Name = DCSD001600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.375 2.004 -3.826 0.00 0.00 -0.255 NA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.575 2.892 -4.681 0.00 0.00 +0.100 C BRANCH 2 6 ATOM 3 C LIG 1 -3.255 3.760 -2.952 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -2.159 3.504 -2.127 0.00 0.00 -0.000 A ATOM 5 C LIG 1 -0.914 3.222 -2.690 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -0.765 3.196 -4.077 0.00 0.00 -0.006 A ATOM 7 C LIG 1 -1.861 3.452 -4.901 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -3.106 3.734 -4.338 0.00 0.00 -0.000 A ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 0.919 0.640 -3.918 0.00 0.00 +0.191 C BRANCH 9 10 ATOM 10 C LIG 1 1.372 -0.195 -2.728 0.00 0.00 +0.334 C ATOM 11 O LIG 1 2.113 0.245 -1.854 0.00 0.00 -0.248 OA BRANCH 10 12 ATOM 12 O LIG 1 0.867 -1.460 -2.765 0.00 0.00 -0.443 OA ATOM 13 C LIG 1 1.252 -2.315 -1.683 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 9 10 BRANCH 9 14 ATOM 14 C LIG 1 1.360 0.007 -5.233 0.00 0.00 +0.209 C BRANCH 14 15 ATOM 15 O LIG 1 0.471 -1.045 -5.593 0.00 0.00 -0.218 OA ATOM 16 H LIG 1 0.797 -1.410 -6.431 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 9 14 ENDBRANCH 1 9 BRANCH 1 17 ATOM 17 C LIG 1 2.795 2.116 -4.191 0.00 0.00 +0.100 C BRANCH 17 18 ATOM 18 C LIG 1 3.434 3.336 -3.591 0.00 0.00 -0.006 A ATOM 19 C LIG 1 2.972 3.838 -2.375 0.00 0.00 -0.003 A ATOM 20 C LIG 1 3.566 4.970 -1.817 0.00 0.00 -0.000 A ATOM 21 C LIG 1 4.621 5.601 -2.476 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.083 5.098 -3.693 0.00 0.00 -0.000 A ATOM 23 C LIG 1 4.490 3.966 -4.250 0.00 0.00 -0.003 A ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 1433 REMARK Name = DCSD001601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.919 0.640 -3.918 0.00 0.00 +0.230 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.375 2.004 -3.826 0.00 0.00 -0.156 N ATOM 3 H LIG 1 2.373 2.183 -3.916 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.538 3.083 -3.624 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.681 3.027 -3.498 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 1.270 4.236 -3.583 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 0.525 5.442 -3.378 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -0.465 5.605 -4.530 0.00 0.00 +0.044 C ATOM 9 C LIG 1 1.520 6.600 -3.358 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -0.207 5.339 -2.041 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 0.797 -0.015 -2.549 0.00 0.00 +0.340 C ATOM 12 O LIG 1 0.348 -1.146 -2.393 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 1.233 0.801 -1.548 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 1.144 0.263 -0.224 0.00 0.00 +0.235 C BRANCH 14 18 ATOM 15 C LIG 1 2.615 3.169 2.569 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.263 3.153 2.226 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.785 2.208 1.317 0.00 0.00 -0.001 A ATOM 18 C LIG 1 1.659 1.279 0.753 0.00 0.00 +0.021 A ATOM 19 C LIG 1 3.010 1.295 1.096 0.00 0.00 -0.001 A ATOM 20 C LIG 1 3.489 2.240 2.004 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 1 21 ATOM 21 C LIG 1 1.821 -0.174 -4.839 0.00 0.00 +0.215 C BRANCH 21 22 ATOM 22 O LIG 1 3.123 -0.289 -4.274 0.00 0.00 -0.218 OA ATOM 23 H LIG 1 3.651 -0.813 -4.897 0.00 0.00 +0.000 HD ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 9 ENDMDL MODEL 1434 REMARK Name = DCSD001602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.911 -1.932 1.484 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 0.220 -1.763 1.040 0.00 0.00 -0.225 OA ATOM 3 N ASP A 1 -2.064 -1.361 0.992 0.00 0.00 -0.158 N ATOM 4 H ASP A 1 -2.941 -1.583 1.451 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.213 -2.727 2.555 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -0.104 -3.389 3.173 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 -1.538 -5.748 6.458 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -1.454 -6.306 5.182 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -0.988 -5.539 4.114 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 -0.605 -4.214 4.322 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -0.689 -3.656 5.598 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 -1.155 -4.423 6.665 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA ASP A 1 -2.093 -0.464 -0.142 0.00 0.00 +0.212 C BRANCH 13 14 ATOM 14 C ASP A 1 -3.349 -0.664 -1.014 0.00 0.00 +0.385 C ATOM 15 OXT ASP A 1 -3.904 -1.795 -0.937 0.00 0.00 -0.244 OA ATOM 16 O ASP A 1 -3.694 0.346 -1.692 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB ASP A 1 -1.815 0.972 0.301 0.00 0.00 +0.147 C BRANCH 17 18 ATOM 18 CG ASP A 1 -2.836 1.675 1.208 0.00 0.00 +0.367 C ATOM 19 OD2 ASP A 1 -3.876 0.992 1.439 0.00 0.00 -0.246 OA ATOM 20 OD1 ASP A 1 -2.534 2.831 1.612 0.00 0.00 -0.246 OA ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 1435 REMARK Name = DCSD001603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.919 0.640 -3.918 0.00 0.00 +0.230 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.375 2.004 -3.826 0.00 0.00 -0.156 N ATOM 3 H LIG 1 2.373 2.183 -3.916 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.538 3.083 -3.624 0.00 0.00 +0.422 C ATOM 5 O LIG 1 -0.681 3.027 -3.498 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 1.270 4.236 -3.583 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C LIG 1 0.525 5.442 -3.378 0.00 0.00 +0.237 C BRANCH 7 8 ATOM 8 C LIG 1 1.472 6.606 -3.360 0.00 0.00 +0.021 A ATOM 9 C LIG 1 1.782 7.270 -4.546 0.00 0.00 -0.001 A ATOM 10 C LIG 1 2.663 8.352 -4.530 0.00 0.00 -0.000 A ATOM 11 C LIG 1 3.233 8.769 -3.328 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.922 8.105 -2.141 0.00 0.00 -0.000 A ATOM 13 C LIG 1 2.042 7.023 -2.157 0.00 0.00 -0.001 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 0.797 -0.015 -2.549 0.00 0.00 +0.340 C ATOM 15 O LIG 1 0.348 -1.146 -2.393 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 1.233 0.801 -1.548 0.00 0.00 -0.442 OA BRANCH 16 17 ATOM 17 C LIG 1 1.144 0.263 -0.224 0.00 0.00 +0.235 C BRANCH 17 21 ATOM 18 C LIG 1 2.615 3.169 2.569 0.00 0.00 +0.000 A ATOM 19 C LIG 1 1.263 3.153 2.226 0.00 0.00 -0.000 A ATOM 20 C LIG 1 0.785 2.208 1.317 0.00 0.00 -0.001 A ATOM 21 C LIG 1 1.659 1.279 0.753 0.00 0.00 +0.021 A ATOM 22 C LIG 1 3.010 1.295 1.096 0.00 0.00 -0.001 A ATOM 23 C LIG 1 3.489 2.240 2.004 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 24 ATOM 24 C LIG 1 1.821 -0.174 -4.839 0.00 0.00 +0.215 C BRANCH 24 25 ATOM 25 O LIG 1 3.123 -0.289 -4.274 0.00 0.00 -0.218 OA ATOM 26 H LIG 1 3.651 -0.813 -4.897 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 10 ENDMDL MODEL 1436 REMARK Name = DCSD001604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 2 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 4 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.202 C BRANCH 5 6 ATOM 6 C LIG 1 -6.142 -5.958 1.419 0.00 0.00 +0.384 C ATOM 7 OXT LIG 1 -6.595 -4.881 1.899 0.00 0.00 -0.244 OA ATOM 8 O LIG 1 -6.449 -7.153 1.697 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 C LIG 1 -5.454 -6.484 -1.000 0.00 0.00 +0.038 C BRANCH 9 10 ATOM 10 C LIG 1 -6.714 -5.912 -1.665 0.00 0.00 +0.029 C BRANCH 10 14 ATOM 11 C LIG 1 -7.645 -7.701 -5.460 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -8.167 -8.244 -4.285 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -7.865 -7.663 -3.054 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -7.040 -6.539 -2.996 0.00 0.00 -0.022 A ATOM 15 C LIG 1 -6.519 -5.996 -4.170 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -6.821 -6.577 -5.402 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 17 ATOM 17 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 17 18 ATOM 18 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 18 19 ATOM 19 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 20 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 21 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 22 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 23 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 24 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 25 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ATOM 26 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 27 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 28 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 29 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 30 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 31 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 8 ENDMDL MODEL 1437 REMARK Name = DCSD001605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.680 1.274 -0.918 0.00 0.00 -0.196 N ATOM 2 H LIG 1 4.102 1.906 -1.593 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.155 1.287 0.387 0.00 0.00 +0.262 C ATOM 4 O LIG 1 3.734 0.576 1.296 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 5.242 2.337 0.588 0.00 0.00 +0.177 C BRANCH 5 6 ATOM 6 N LIG 1 6.158 1.821 1.573 0.00 0.00 -0.161 N ATOM 7 H LIG 1 6.005 2.071 2.547 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 7.232 1.005 1.272 0.00 0.00 +0.422 C ATOM 9 O LIG 1 7.543 0.620 0.150 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O LIG 1 7.906 0.686 2.417 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C LIG 1 9.050 -0.160 2.253 0.00 0.00 +0.237 C BRANCH 11 12 ATOM 12 C LIG 1 9.669 -0.412 3.596 0.00 0.00 +0.021 A ATOM 13 C LIG 1 9.256 -1.504 4.361 0.00 0.00 -0.001 A ATOM 14 C LIG 1 9.832 -1.739 5.609 0.00 0.00 -0.000 A ATOM 15 C LIG 1 10.820 -0.882 6.094 0.00 0.00 +0.000 A ATOM 16 C LIG 1 11.233 0.210 5.330 0.00 0.00 -0.000 A ATOM 17 C LIG 1 10.657 0.444 4.081 0.00 0.00 -0.001 A ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C LIG 1 4.621 3.672 1.019 0.00 0.00 +0.043 C BRANCH 18 19 ATOM 19 C LIG 1 5.649 4.789 1.219 0.00 0.00 +0.112 C BRANCH 19 20 ATOM 20 C LIG 1 6.463 5.073 -0.024 0.00 0.00 +0.317 C ATOM 21 O LIG 1 6.004 5.437 -1.098 0.00 0.00 -0.250 OA BRANCH 20 22 ATOM 22 O LIG 1 7.786 4.888 0.259 0.00 0.00 -0.456 OA BRANCH 22 23 ATOM 23 C LIG 1 8.690 5.152 -0.819 0.00 0.00 +0.136 C ATOM 24 C LIG 1 8.359 4.207 -1.974 0.00 0.00 +0.044 C ATOM 25 C LIG 1 10.105 4.898 -0.306 0.00 0.00 +0.044 C ATOM 26 C LIG 1 8.526 6.611 -1.245 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 3 5 BRANCH 1 27 ATOM 27 C LIG 1 2.615 0.405 -1.359 0.00 0.00 +0.177 C BRANCH 27 28 ATOM 28 C LIG 1 1.456 1.295 -1.792 0.00 0.00 +0.262 C ATOM 29 O LIG 1 1.617 2.386 -2.336 0.00 0.00 -0.272 OA ATOM 30 N LIG 1 0.225 0.704 -1.543 0.00 0.00 -0.203 N ATOM 31 H LIG 1 0.209 -0.203 -1.086 0.00 0.00 +0.000 HD BRANCH 30 32 ATOM 32 C LIG 1 -1.036 1.313 -1.901 0.00 0.00 +0.127 C BRANCH 32 33 ATOM 33 C LIG 1 -1.399 0.978 -3.352 0.00 0.00 +0.238 C BRANCH 33 34 ATOM 34 N LIG 1 -1.637 -0.460 -3.508 0.00 0.00 +0.091 NA ATOM 35 N LIG 1 -1.962 -0.829 -4.649 0.00 0.00 -0.014 NA ATOM 36 N LIG 1 -2.288 -1.204 -5.788 0.00 0.00 -0.328 NA ATOM 37 H LIG 1 -2.335 -0.416 -6.443 0.00 0.00 +0.000 HD ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 38 ATOM 38 C LIG 1 -2.153 0.916 -0.919 0.00 0.00 +0.024 C BRANCH 38 39 ATOM 39 C LIG 1 -3.522 1.577 -1.190 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -4.604 1.103 -0.218 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -3.385 3.100 -1.103 0.00 0.00 +0.000 C ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 42 ATOM 42 C LIG 1 3.049 -0.503 -2.516 0.00 0.00 +0.057 C BRANCH 42 46 ATOM 43 C LIG 1 6.374 -3.028 -1.488 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.069 -3.471 -1.273 0.00 0.00 -0.000 A ATOM 45 C LIG 1 3.990 -2.652 -1.607 0.00 0.00 -0.004 A ATOM 46 C LIG 1 4.217 -1.389 -2.155 0.00 0.00 -0.020 A ATOM 47 C LIG 1 5.522 -0.946 -2.370 0.00 0.00 -0.004 A ATOM 48 C LIG 1 6.600 -1.765 -2.036 0.00 0.00 -0.000 A ENDBRANCH 42 46 ENDBRANCH 27 42 ENDBRANCH 1 27 TORSDOF 19 ENDMDL MODEL 1438 REMARK Name = DCSD001606 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.074 -0.193 0.061 0.00 0.00 +0.177 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.746 1.061 0.315 0.00 0.00 -0.196 N ATOM 3 H LIG 1 1.993 1.292 1.273 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.069 1.964 -0.688 0.00 0.00 +0.262 C ATOM 5 O LIG 1 1.827 1.805 -1.883 0.00 0.00 -0.272 OA BRANCH 4 6 ATOM 6 C LIG 1 2.821 3.175 -0.147 0.00 0.00 +0.177 C BRANCH 6 7 ATOM 7 N LIG 1 2.447 4.306 -0.956 0.00 0.00 -0.161 N ATOM 8 H LIG 1 3.034 4.540 -1.753 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 1.337 5.093 -0.713 0.00 0.00 +0.421 C ATOM 10 O LIG 1 0.539 4.937 0.205 0.00 0.00 -0.225 OA BRANCH 9 11 ATOM 11 O LIG 1 1.256 6.082 -1.652 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 0.146 6.978 -1.521 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -1.147 6.171 -1.636 0.00 0.00 +0.044 C ATOM 14 C LIG 1 0.244 8.000 -2.651 0.00 0.00 +0.044 C ATOM 15 C LIG 1 0.238 7.669 -0.161 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 4.333 2.919 -0.173 0.00 0.00 +0.043 C BRANCH 16 17 ATOM 17 C LIG 1 5.159 4.084 0.380 0.00 0.00 +0.112 C BRANCH 17 18 ATOM 18 C LIG 1 4.806 4.434 1.808 0.00 0.00 +0.317 C ATOM 19 O LIG 1 4.898 3.675 2.763 0.00 0.00 -0.250 OA BRANCH 18 20 ATOM 20 O LIG 1 4.401 5.738 1.858 0.00 0.00 -0.444 OA BRANCH 20 21 ATOM 21 C LIG 1 4.061 6.228 3.159 0.00 0.00 +0.235 C BRANCH 21 22 ATOM 22 C LIG 1 3.639 7.663 3.047 0.00 0.00 +0.021 A ATOM 23 C LIG 1 2.299 7.981 2.828 0.00 0.00 -0.001 A ATOM 24 C LIG 1 1.906 9.315 2.723 0.00 0.00 -0.000 A ATOM 25 C LIG 1 2.854 10.332 2.839 0.00 0.00 +0.000 A ATOM 26 C LIG 1 4.195 10.015 3.058 0.00 0.00 -0.000 A ATOM 27 C LIG 1 4.587 8.680 3.163 0.00 0.00 -0.001 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 28 N LIG 1 1.881 -2.435 -0.330 0.00 0.00 -0.204 N ATOM 29 H LIG 1 1.210 -2.402 -1.091 0.00 0.00 +0.000 HD ATOM 30 C LIG 1 2.031 -1.308 0.466 0.00 0.00 +0.262 C ATOM 31 O LIG 1 2.805 -1.213 1.416 0.00 0.00 -0.272 OA BRANCH 28 32 ATOM 32 C LIG 1 2.633 -3.653 -0.129 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 C LIG 1 1.760 -4.846 -0.529 0.00 0.00 +0.151 C BRANCH 33 37 ATOM 34 C LIG 1 -1.569 -4.791 0.968 0.00 0.00 +0.123 C ATOM 35 N LIG 1 -0.817 -4.943 2.015 0.00 0.00 -0.129 NA ATOM 36 N LIG 1 0.527 -4.980 1.578 0.00 0.00 -0.064 NA ATOM 37 N LIG 1 0.520 -4.848 0.252 0.00 0.00 -0.229 N ATOM 38 C LIG 1 -0.809 -4.707 -0.318 0.00 0.00 +0.118 C BRANCH 34 42 ATOM 39 C LIG 1 -5.801 -4.539 1.042 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.091 -4.703 2.232 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -3.699 -4.785 2.208 0.00 0.00 +0.002 A ATOM 42 C LIG 1 -3.017 -4.705 0.994 0.00 0.00 +0.021 A ATOM 43 C LIG 1 -3.726 -4.541 -0.196 0.00 0.00 +0.002 A ATOM 44 C LIG 1 -5.119 -4.458 -0.171 0.00 0.00 +0.000 A ENDBRANCH 34 42 ENDBRANCH 33 37 ENDBRANCH 32 33 BRANCH 32 45 ATOM 45 C LIG 1 3.952 -3.607 -0.928 0.00 0.00 +0.024 C BRANCH 45 46 ATOM 46 C LIG 1 4.890 -4.815 -0.715 0.00 0.00 +0.002 C ATOM 47 C LIG 1 6.152 -4.733 -1.575 0.00 0.00 +0.000 C ATOM 48 C LIG 1 5.280 -4.911 0.763 0.00 0.00 +0.000 C ENDBRANCH 45 46 ENDBRANCH 32 45 ENDBRANCH 28 32 ENDBRANCH 1 30 BRANCH 1 49 ATOM 49 C LIG 1 -0.242 -0.312 0.838 0.00 0.00 +0.057 C BRANCH 49 50 ATOM 50 C LIG 1 -1.374 0.448 0.191 0.00 0.00 -0.020 A ATOM 51 C LIG 1 -2.187 -0.182 -0.752 0.00 0.00 -0.004 A ATOM 52 C LIG 1 -3.233 0.520 -1.351 0.00 0.00 -0.000 A ATOM 53 C LIG 1 -3.465 1.852 -1.008 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -2.652 2.482 -0.065 0.00 0.00 -0.000 A ATOM 55 C LIG 1 -1.607 1.780 0.534 0.00 0.00 -0.004 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 20 ENDMDL MODEL 1439 REMARK Name = DCSD001607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.642 -0.724 -1.763 0.00 0.00 +0.176 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.937 -0.812 -0.044 0.00 0.00 -0.196 N ATOM 3 H LIG 1 2.544 -1.526 0.346 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.306 -0.208 -1.238 0.00 0.00 +0.262 C ATOM 5 O LIG 1 1.661 0.667 -1.812 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 0.727 -0.471 0.667 0.00 0.00 +0.177 C BRANCH 6 9 ATOM 7 N LIG 1 -1.615 -0.669 0.107 0.00 0.00 -0.204 N ATOM 8 H LIG 1 -1.642 0.286 0.451 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.394 -1.328 0.089 0.00 0.00 +0.262 C ATOM 10 O LIG 1 -0.221 -2.482 -0.300 0.00 0.00 -0.272 OA BRANCH 7 11 ATOM 11 C LIG 1 -2.850 -1.274 -0.338 0.00 0.00 +0.120 C BRANCH 11 12 ATOM 12 C LIG 1 -3.441 -0.477 -1.519 0.00 0.00 +0.024 C BRANCH 12 13 ATOM 13 C LIG 1 -4.715 -1.084 -2.147 0.00 0.00 +0.002 C ATOM 14 C LIG 1 -5.280 -0.218 -3.274 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -4.407 -2.486 -2.681 0.00 0.00 +0.000 C ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -3.818 -1.354 0.846 0.00 0.00 +0.151 C BRANCH 16 20 ATOM 17 C LIG 1 -2.314 -2.913 3.819 0.00 0.00 +0.123 C ATOM 18 N LIG 1 -2.391 -3.943 2.766 0.00 0.00 -0.129 NA ATOM 19 N LIG 1 -2.895 -3.464 1.718 0.00 0.00 -0.064 NA ATOM 20 N LIG 1 -3.214 -2.117 1.941 0.00 0.00 -0.229 N ATOM 21 C LIG 1 -2.907 -1.754 3.121 0.00 0.00 +0.118 C BRANCH 17 25 ATOM 22 C LIG 1 -4.527 -3.981 7.319 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.849 -4.553 6.089 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.127 -4.205 4.947 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -3.083 -3.284 5.036 0.00 0.00 +0.021 A ATOM 26 C LIG 1 -2.761 -2.712 6.267 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -3.483 -3.060 7.408 0.00 0.00 +0.000 A ENDBRANCH 17 25 ENDBRANCH 16 20 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 28 ATOM 28 C LIG 1 0.855 -0.708 2.176 0.00 0.00 +0.057 C BRANCH 28 29 ATOM 29 C LIG 1 1.603 0.398 2.879 0.00 0.00 -0.020 A ATOM 30 C LIG 1 0.909 1.498 3.385 0.00 0.00 -0.004 A ATOM 31 C LIG 1 1.601 2.520 4.034 0.00 0.00 -0.000 A ATOM 32 C LIG 1 2.986 2.444 4.178 0.00 0.00 +0.000 A ATOM 33 C LIG 1 3.680 1.344 3.673 0.00 0.00 -0.000 A ATOM 34 C LIG 1 2.989 0.322 3.023 0.00 0.00 -0.004 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 35 ATOM 35 N LIG 1 3.932 0.075 -2.955 0.00 0.00 -0.161 N ATOM 36 H LIG 1 3.161 0.401 -3.514 0.00 0.00 +0.000 HD ATOM 37 C LIG 1 5.203 0.399 -3.345 0.00 0.00 +0.422 C ATOM 38 O LIG 1 6.242 0.081 -2.777 0.00 0.00 -0.225 OA BRANCH 37 39 ATOM 39 O LIG 1 5.141 1.146 -4.488 0.00 0.00 -0.428 OA BRANCH 39 40 ATOM 40 C LIG 1 6.399 1.568 -5.027 0.00 0.00 +0.237 C BRANCH 40 41 ATOM 41 C LIG 1 6.154 2.371 -6.271 0.00 0.00 +0.021 A ATOM 42 C LIG 1 5.986 3.753 -6.186 0.00 0.00 -0.001 A ATOM 43 C LIG 1 5.758 4.501 -7.341 0.00 0.00 -0.000 A ATOM 44 C LIG 1 5.698 3.866 -8.582 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.865 2.484 -8.667 0.00 0.00 -0.000 A ATOM 46 C LIG 1 6.093 1.736 -7.511 0.00 0.00 -0.001 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 1 35 BRANCH 1 47 ATOM 47 C LIG 1 3.595 -2.216 -2.123 0.00 0.00 +0.035 C BRANCH 47 48 ATOM 48 C LIG 1 2.510 -2.520 -3.166 0.00 0.00 +0.049 C BRANCH 48 49 ATOM 49 C LIG 1 2.402 -4.010 -3.483 0.00 0.00 +0.220 C BRANCH 49 50 ATOM 50 N LIG 1 2.121 -4.768 -2.288 0.00 0.00 -0.088 N ATOM 51 H LIG 1 2.894 -5.092 -1.695 0.00 0.00 +0.000 HD BRANCH 50 52 ATOM 52 C LIG 1 0.811 -5.091 -1.875 0.00 0.00 +0.520 C ATOM 53 N LIG 1 -0.282 -4.675 -2.636 0.00 0.00 +0.134 N ATOM 54 H LIG 1 -1.239 -4.889 -2.367 0.00 0.00 +0.000 HD ATOM 55 H LIG 1 -0.150 -4.138 -3.490 0.00 0.00 +0.000 HD BRANCH 52 56 ATOM 56 N LIG 1 0.558 -5.828 -0.711 0.00 0.00 +0.071 N ATOM 57 H LIG 1 -0.406 -6.034 -0.456 0.00 0.00 +0.000 HD BRANCH 56 58 ATOM 58 S LIG 1 1.774 -6.434 0.327 0.00 0.00 +0.156 S ATOM 59 O LIG 1 1.969 -7.815 -0.070 0.00 0.00 -0.132 OA ATOM 60 O LIG 1 2.849 -5.465 0.271 0.00 0.00 -0.132 OA BRANCH 58 61 ATOM 61 C LIG 1 1.156 -6.413 1.973 0.00 0.00 +0.144 A ATOM 62 C LIG 1 1.345 -5.286 2.774 0.00 0.00 +0.021 A ATOM 63 C LIG 1 0.857 -5.270 4.080 0.00 0.00 -0.003 A ATOM 64 C LIG 1 0.180 -6.379 4.586 0.00 0.00 -0.022 A ATOM 65 C LIG 1 -0.343 -6.361 5.983 0.00 0.00 +0.031 C ATOM 66 C LIG 1 -0.009 -7.506 3.785 0.00 0.00 -0.003 A ATOM 67 C LIG 1 0.479 -7.522 2.479 0.00 0.00 +0.021 A ENDBRANCH 58 61 ENDBRANCH 56 58 ENDBRANCH 52 56 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 23 ENDMDL MODEL 1440 REMARK Name = DCSD001608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.257 0.713 1.296 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -3.274 1.062 2.251 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -4.199 1.180 0.388 0.00 0.00 +0.264 C ATOM 4 O LIG 1 -4.250 0.857 -0.797 0.00 0.00 -0.271 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -5.153 2.190 1.016 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 N LIG 1 -6.441 2.042 0.389 0.00 0.00 -0.158 N ATOM 7 H LIG 1 -6.656 2.634 -0.411 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -7.404 1.145 0.809 0.00 0.00 +0.421 C ATOM 9 O LIG 1 -7.293 0.369 1.753 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O LIG 1 -8.511 1.245 0.014 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 -9.594 0.366 0.338 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -9.106 -1.076 0.210 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -10.722 0.641 -0.654 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -10.050 0.663 1.766 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 15 ATOM 15 C LIG 1 -4.628 3.618 0.901 0.00 0.00 +0.174 C BRANCH 15 16 ATOM 16 O LIG 1 -4.452 3.970 -0.467 0.00 0.00 -0.347 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.997 5.308 -0.605 0.00 0.00 +0.169 C BRANCH 17 18 ATOM 18 C LIG 1 -3.830 5.620 -2.063 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -4.897 6.150 -2.789 0.00 0.00 -0.002 A ATOM 20 C LIG 1 -4.743 6.441 -4.144 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -3.522 6.202 -4.774 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.455 5.672 -4.049 0.00 0.00 -0.000 A ATOM 23 C LIG 1 -2.609 5.381 -2.694 0.00 0.00 -0.002 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 3 5 BRANCH 1 24 ATOM 24 C LIG 1 -2.218 -0.219 0.936 0.00 0.00 +0.177 C BRANCH 24 25 ATOM 25 C LIG 1 -1.045 0.597 0.406 0.00 0.00 +0.262 C ATOM 26 O LIG 1 -0.744 1.703 0.849 0.00 0.00 -0.272 OA ATOM 27 N LIG 1 -0.346 -0.080 -0.585 0.00 0.00 -0.203 N ATOM 28 H LIG 1 -0.685 -0.992 -0.876 0.00 0.00 +0.000 HD BRANCH 27 29 ATOM 29 C LIG 1 0.838 0.447 -1.223 0.00 0.00 +0.127 C BRANCH 29 30 ATOM 30 C LIG 1 1.811 -0.686 -1.564 0.00 0.00 +0.238 C BRANCH 30 31 ATOM 31 N LIG 1 1.230 -1.583 -2.568 0.00 0.00 +0.091 NA ATOM 32 N LIG 1 1.957 -2.525 -2.929 0.00 0.00 -0.014 NA ATOM 33 N LIG 1 2.678 -3.468 -3.294 0.00 0.00 -0.328 NA ATOM 34 H LIG 1 3.585 -3.455 -2.814 0.00 0.00 +0.000 HD ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 35 ATOM 35 C LIG 1 0.482 1.296 -2.458 0.00 0.00 +0.024 C BRANCH 35 36 ATOM 36 C LIG 1 1.688 1.954 -3.163 0.00 0.00 +0.002 C ATOM 37 C LIG 1 1.280 2.737 -4.412 0.00 0.00 +0.000 C ATOM 38 C LIG 1 2.410 2.886 -2.186 0.00 0.00 +0.000 C ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 39 ATOM 39 C LIG 1 -1.775 -1.079 2.125 0.00 0.00 +0.057 C BRANCH 39 43 ATOM 40 C LIG 1 -4.479 -4.323 2.930 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -3.412 -4.506 2.051 0.00 0.00 -0.000 A ATOM 42 C LIG 1 -2.534 -3.454 1.790 0.00 0.00 -0.004 A ATOM 43 C LIG 1 -2.724 -2.218 2.408 0.00 0.00 -0.020 A ATOM 44 C LIG 1 -3.792 -2.034 3.287 0.00 0.00 -0.004 A ATOM 45 C LIG 1 -4.669 -3.087 3.548 0.00 0.00 -0.000 A ENDBRANCH 39 43 ENDBRANCH 24 39 ENDBRANCH 1 24 TORSDOF 17 ENDMDL MODEL 1441 REMARK Name = DCSD001609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.098 0.580 4.144 0.00 0.00 +0.177 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.089 0.261 1.752 0.00 0.00 -0.204 N ATOM 3 H LIG 1 -1.665 1.097 1.771 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.605 -0.234 2.953 0.00 0.00 +0.262 C ATOM 5 O LIG 1 0.100 -1.234 3.072 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 -0.813 -0.354 0.471 0.00 0.00 +0.120 C BRANCH 6 7 ATOM 7 C LIG 1 0.484 0.222 -0.132 0.00 0.00 +0.024 C BRANCH 7 8 ATOM 8 C LIG 1 0.937 -0.429 -1.457 0.00 0.00 +0.002 C ATOM 9 C LIG 1 2.196 0.224 -2.029 0.00 0.00 +0.000 C ATOM 10 C LIG 1 1.188 -1.924 -1.236 0.00 0.00 +0.000 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 -2.019 -0.146 -0.449 0.00 0.00 +0.151 C BRANCH 11 15 ATOM 12 C LIG 1 -5.204 -1.064 1.080 0.00 0.00 +0.123 C ATOM 13 N LIG 1 -4.609 -2.216 1.011 0.00 0.00 -0.129 NA ATOM 14 N LIG 1 -3.337 -2.009 0.429 0.00 0.00 -0.064 NA ATOM 15 N LIG 1 -3.226 -0.707 0.165 0.00 0.00 -0.229 N ATOM 16 C LIG 1 -4.391 0.072 0.543 0.00 0.00 +0.118 C BRANCH 12 20 ATOM 17 C LIG 1 -9.090 -0.437 2.657 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -8.546 -1.721 2.632 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.268 -1.927 2.113 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -6.533 -0.850 1.620 0.00 0.00 +0.021 A ATOM 21 C LIG 1 -7.077 0.435 1.645 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -8.355 0.641 2.163 0.00 0.00 +0.000 A ENDBRANCH 12 20 ENDBRANCH 11 15 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 -0.054 0.557 5.138 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.085 -0.158 5.861 0.00 0.00 +0.000 HD ATOM 25 C LIG 1 0.992 1.470 5.148 0.00 0.00 +0.264 C ATOM 26 O LIG 1 1.137 2.376 4.330 0.00 0.00 -0.271 OA BRANCH 25 27 ATOM 27 C LIG 1 1.929 1.262 6.334 0.00 0.00 +0.203 C BRANCH 27 28 ATOM 28 N LIG 1 3.259 1.614 5.904 0.00 0.00 -0.159 N ATOM 29 H LIG 1 3.583 2.562 6.079 0.00 0.00 +0.000 HD ATOM 30 C LIG 1 4.119 0.739 5.269 0.00 0.00 +0.421 C ATOM 31 O LIG 1 3.872 -0.430 4.992 0.00 0.00 -0.225 OA BRANCH 30 32 ATOM 32 O LIG 1 5.299 1.370 4.991 0.00 0.00 -0.441 OA BRANCH 32 33 ATOM 33 C LIG 1 6.290 0.576 4.329 0.00 0.00 +0.138 C ATOM 34 C LIG 1 6.641 -0.611 5.225 0.00 0.00 +0.044 C ATOM 35 C LIG 1 7.514 1.461 4.106 0.00 0.00 +0.044 C ATOM 36 C LIG 1 5.720 0.101 2.993 0.00 0.00 +0.044 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 1.471 2.061 7.563 0.00 0.00 +0.145 C ATOM 38 C LIG 1 2.410 1.882 8.749 0.00 0.00 +0.034 C BRANCH 37 39 ATOM 39 O LIG 1 1.406 3.454 7.264 0.00 0.00 -0.349 OA BRANCH 39 40 ATOM 40 C LIG 1 0.521 4.130 8.144 0.00 0.00 +0.169 C BRANCH 40 41 ATOM 41 C LIG 1 0.108 5.430 7.520 0.00 0.00 +0.007 A ATOM 42 C LIG 1 -1.025 5.484 6.707 0.00 0.00 -0.002 A ATOM 43 C LIG 1 -1.410 6.692 6.127 0.00 0.00 -0.000 A ATOM 44 C LIG 1 -0.662 7.847 6.358 0.00 0.00 +0.000 A ATOM 45 C LIG 1 0.470 7.793 7.171 0.00 0.00 -0.000 A ATOM 46 C LIG 1 0.855 6.585 7.752 0.00 0.00 -0.002 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 47 ATOM 47 C LIG 1 -2.416 0.005 4.674 0.00 0.00 +0.057 C BRANCH 47 48 ATOM 48 C LIG 1 -3.180 0.987 5.528 0.00 0.00 -0.020 A ATOM 49 C LIG 1 -4.107 1.848 4.940 0.00 0.00 -0.004 A ATOM 50 C LIG 1 -4.813 2.756 5.729 0.00 0.00 -0.000 A ATOM 51 C LIG 1 -4.593 2.803 7.105 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -3.667 1.942 7.694 0.00 0.00 -0.000 A ATOM 53 C LIG 1 -2.961 1.034 6.905 0.00 0.00 -0.004 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 18 ENDMDL MODEL 1442 REMARK Name = DCSD001610 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.757 2.989 6.579 0.00 0.00 +0.262 C ATOM 2 O LIG 1 -1.982 3.680 5.921 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 -2.767 1.598 6.585 0.00 0.00 -0.196 N ATOM 4 H LIG 1 -3.453 1.123 7.168 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -3.806 3.583 7.516 0.00 0.00 +0.187 C BRANCH 5 8 ATOM 6 C LIG 1 -5.254 4.961 6.032 0.00 0.00 +0.422 C ATOM 7 O LIG 1 -5.943 4.042 5.603 0.00 0.00 -0.225 OA ATOM 8 N LIG 1 -4.226 4.856 6.930 0.00 0.00 -0.161 N ATOM 9 H LIG 1 -3.738 5.693 7.201 0.00 0.00 +0.000 HD BRANCH 6 10 ATOM 10 O LIG 1 -5.400 6.272 5.674 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C LIG 1 -6.443 6.550 4.732 0.00 0.00 +0.237 C BRANCH 11 15 ATOM 12 C LIG 1 -6.514 10.763 3.925 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -5.724 9.917 3.147 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -5.701 8.547 3.410 0.00 0.00 -0.001 A ATOM 15 C LIG 1 -6.468 8.023 4.450 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -7.258 8.870 5.228 0.00 0.00 -0.001 A ATOM 17 C LIG 1 -7.282 10.239 4.965 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 18 ATOM 18 C LIG 1 -3.199 3.820 8.899 0.00 0.00 +0.141 C BRANCH 18 19 ATOM 19 C LIG 1 -3.216 2.553 9.721 0.00 0.00 +0.319 C ATOM 20 O LIG 1 -4.016 1.641 9.551 0.00 0.00 -0.250 OA BRANCH 19 21 ATOM 21 O LIG 1 -2.204 2.575 10.634 0.00 0.00 -0.456 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.091 1.410 11.457 0.00 0.00 +0.136 C ATOM 23 C LIG 1 -3.385 1.249 12.252 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -0.906 1.625 12.398 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -1.850 0.200 10.557 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 1 5 BRANCH 3 26 ATOM 26 C LIG 1 -1.858 0.794 5.809 0.00 0.00 +0.173 C BRANCH 26 27 ATOM 27 C LIG 1 -1.570 -0.466 6.619 0.00 0.00 +0.261 C ATOM 28 O LIG 1 -2.432 -1.300 6.889 0.00 0.00 -0.272 OA ATOM 29 N LIG 1 -0.228 -0.571 6.958 0.00 0.00 -0.203 N ATOM 30 H LIG 1 0.413 0.167 6.682 0.00 0.00 +0.000 HD BRANCH 29 31 ATOM 31 C LIG 1 0.321 -1.695 7.682 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 0.688 -2.825 6.715 0.00 0.00 +0.238 C BRANCH 32 33 ATOM 33 N LIG 1 1.772 -2.410 5.819 0.00 0.00 +0.091 NA ATOM 34 N LIG 1 2.158 -3.271 5.010 0.00 0.00 -0.014 NA ATOM 35 N LIG 1 2.549 -4.127 4.199 0.00 0.00 -0.328 NA ATOM 36 H LIG 1 2.028 -5.005 4.301 0.00 0.00 +0.000 HD ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C LIG 1 1.515 -1.272 8.558 0.00 0.00 +0.024 C BRANCH 37 38 ATOM 38 C LIG 1 2.122 -2.401 9.418 0.00 0.00 +0.002 C ATOM 39 C LIG 1 3.337 -1.936 10.223 0.00 0.00 +0.000 C ATOM 40 C LIG 1 1.056 -2.953 10.370 0.00 0.00 +0.000 C ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 41 ATOM 41 C LIG 1 -2.437 0.423 4.438 0.00 0.00 +0.031 C BRANCH 41 42 ATOM 42 C LIG 1 -1.538 -0.492 3.583 0.00 0.00 +0.002 C ATOM 43 C LIG 1 -2.191 -0.874 2.253 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -0.198 0.201 3.319 0.00 0.00 +0.000 C ENDBRANCH 41 42 ENDBRANCH 26 41 ENDBRANCH 3 26 TORSDOF 18 ENDMDL MODEL 1443 REMARK Name = DCSD001611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.680 1.274 -0.918 0.00 0.00 -0.196 N ATOM 2 H LIG 1 4.102 1.906 -1.593 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.155 1.287 0.387 0.00 0.00 +0.262 C ATOM 4 O LIG 1 3.734 0.576 1.296 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 5.242 2.337 0.588 0.00 0.00 +0.177 C BRANCH 5 6 ATOM 6 N LIG 1 6.158 1.821 1.573 0.00 0.00 -0.161 N ATOM 7 H LIG 1 6.005 2.071 2.547 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 7.232 1.005 1.272 0.00 0.00 +0.421 C ATOM 9 O LIG 1 7.543 0.620 0.150 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O LIG 1 7.906 0.686 2.417 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 9.050 -0.160 2.253 0.00 0.00 +0.138 C ATOM 12 C LIG 1 8.592 -1.484 1.643 0.00 0.00 +0.044 C ATOM 13 C LIG 1 9.656 -0.388 3.636 0.00 0.00 +0.044 C ATOM 14 C LIG 1 10.049 0.545 1.337 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 15 ATOM 15 C LIG 1 4.621 3.672 1.019 0.00 0.00 +0.043 C BRANCH 15 16 ATOM 16 C LIG 1 5.649 4.789 1.219 0.00 0.00 +0.112 C BRANCH 16 17 ATOM 17 C LIG 1 6.463 5.073 -0.024 0.00 0.00 +0.317 C ATOM 18 O LIG 1 6.004 5.437 -1.098 0.00 0.00 -0.250 OA BRANCH 17 19 ATOM 19 O LIG 1 7.786 4.888 0.259 0.00 0.00 -0.444 OA BRANCH 19 20 ATOM 20 C LIG 1 8.690 5.152 -0.819 0.00 0.00 +0.235 C BRANCH 20 21 ATOM 21 C LIG 1 10.094 4.905 -0.353 0.00 0.00 +0.021 A ATOM 22 C LIG 1 10.661 3.638 -0.490 0.00 0.00 -0.001 A ATOM 23 C LIG 1 11.967 3.408 -0.057 0.00 0.00 -0.000 A ATOM 24 C LIG 1 12.706 4.444 0.514 0.00 0.00 +0.000 A ATOM 25 C LIG 1 12.139 5.711 0.651 0.00 0.00 -0.000 A ATOM 26 C LIG 1 10.833 5.942 0.218 0.00 0.00 -0.001 A ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 3 5 BRANCH 1 27 ATOM 27 C LIG 1 2.615 0.405 -1.359 0.00 0.00 +0.177 C BRANCH 27 28 ATOM 28 C LIG 1 1.456 1.295 -1.792 0.00 0.00 +0.262 C ATOM 29 O LIG 1 1.617 2.386 -2.336 0.00 0.00 -0.272 OA ATOM 30 N LIG 1 0.225 0.704 -1.543 0.00 0.00 -0.203 N ATOM 31 H LIG 1 0.209 -0.203 -1.086 0.00 0.00 +0.000 HD BRANCH 30 32 ATOM 32 C LIG 1 -1.036 1.313 -1.901 0.00 0.00 +0.127 C BRANCH 32 33 ATOM 33 C LIG 1 -1.399 0.978 -3.352 0.00 0.00 +0.238 C BRANCH 33 34 ATOM 34 N LIG 1 -1.637 -0.460 -3.508 0.00 0.00 +0.091 NA ATOM 35 N LIG 1 -1.962 -0.829 -4.649 0.00 0.00 -0.014 NA ATOM 36 N LIG 1 -2.288 -1.204 -5.788 0.00 0.00 -0.328 NA ATOM 37 H LIG 1 -2.335 -0.416 -6.443 0.00 0.00 +0.000 HD ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 38 ATOM 38 C LIG 1 -2.153 0.916 -0.919 0.00 0.00 +0.024 C BRANCH 38 39 ATOM 39 C LIG 1 -3.522 1.577 -1.190 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -4.604 1.103 -0.218 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -3.385 3.100 -1.103 0.00 0.00 +0.000 C ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 42 ATOM 42 C LIG 1 3.049 -0.503 -2.516 0.00 0.00 +0.057 C BRANCH 42 46 ATOM 43 C LIG 1 6.374 -3.028 -1.488 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.069 -3.471 -1.273 0.00 0.00 -0.000 A ATOM 45 C LIG 1 3.990 -2.652 -1.607 0.00 0.00 -0.004 A ATOM 46 C LIG 1 4.217 -1.389 -2.155 0.00 0.00 -0.020 A ATOM 47 C LIG 1 5.522 -0.946 -2.370 0.00 0.00 -0.004 A ATOM 48 C LIG 1 6.600 -1.765 -2.036 0.00 0.00 -0.000 A ENDBRANCH 42 46 ENDBRANCH 27 42 ENDBRANCH 1 27 TORSDOF 19 ENDMDL MODEL 1444 REMARK Name = DCSD001612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.934 2.876 0.339 0.00 0.00 +0.262 C ATOM 2 O LIG 1 2.566 1.853 0.081 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 0.609 3.100 -0.009 0.00 0.00 -0.196 N ATOM 4 H LIG 1 0.182 3.983 0.254 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.518 4.034 1.139 0.00 0.00 +0.177 C BRANCH 5 8 ATOM 6 C LIG 1 4.401 4.841 -0.277 0.00 0.00 +0.422 C ATOM 7 O LIG 1 3.722 5.481 -1.073 0.00 0.00 -0.225 OA ATOM 8 N LIG 1 3.916 4.126 0.800 0.00 0.00 -0.161 N ATOM 9 H LIG 1 4.584 3.635 1.390 0.00 0.00 +0.000 HD BRANCH 6 10 ATOM 10 O LIG 1 5.762 4.732 -0.330 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C LIG 1 6.403 5.429 -1.404 0.00 0.00 +0.237 C BRANCH 11 15 ATOM 12 C LIG 1 10.639 4.796 -1.155 0.00 0.00 +0.000 A ATOM 13 C LIG 1 9.845 3.919 -1.894 0.00 0.00 -0.000 A ATOM 14 C LIG 1 8.468 4.125 -1.975 0.00 0.00 -0.001 A ATOM 15 C LIG 1 7.885 5.208 -1.317 0.00 0.00 +0.021 A ATOM 16 C LIG 1 8.679 6.085 -0.578 0.00 0.00 -0.001 A ATOM 17 C LIG 1 10.056 5.879 -0.497 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 18 ATOM 18 C LIG 1 2.300 3.809 2.641 0.00 0.00 +0.043 C BRANCH 18 19 ATOM 19 C LIG 1 2.839 4.946 3.514 0.00 0.00 +0.112 C BRANCH 19 20 ATOM 20 C LIG 1 2.223 6.288 3.185 0.00 0.00 +0.317 C ATOM 21 O LIG 1 1.031 6.552 3.256 0.00 0.00 -0.250 OA BRANCH 20 22 ATOM 22 O LIG 1 3.216 7.156 2.829 0.00 0.00 -0.456 OA BRANCH 22 23 ATOM 23 C LIG 1 2.788 8.486 2.517 0.00 0.00 +0.136 C ATOM 24 C LIG 1 1.824 8.422 1.333 0.00 0.00 +0.044 C ATOM 25 C LIG 1 4.030 9.296 2.155 0.00 0.00 +0.044 C ATOM 26 C LIG 1 2.100 9.077 3.747 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 1 5 BRANCH 3 27 ATOM 27 C LIG 1 -0.190 2.135 -0.729 0.00 0.00 +0.173 C BRANCH 27 28 ATOM 28 C LIG 1 -0.799 1.195 0.306 0.00 0.00 +0.261 C ATOM 29 O LIG 1 -1.607 1.567 1.155 0.00 0.00 -0.272 OA ATOM 30 N LIG 1 -0.371 -0.115 0.135 0.00 0.00 -0.203 N ATOM 31 H LIG 1 0.293 -0.328 -0.602 0.00 0.00 +0.000 HD BRANCH 30 32 ATOM 32 C LIG 1 -0.836 -1.213 0.952 0.00 0.00 +0.127 C BRANCH 32 33 ATOM 33 C LIG 1 -2.142 -1.783 0.388 0.00 0.00 +0.238 C BRANCH 33 34 ATOM 34 N LIG 1 -1.920 -2.383 -0.931 0.00 0.00 +0.091 NA ATOM 35 N LIG 1 -2.920 -2.896 -1.462 0.00 0.00 -0.014 NA ATOM 36 N LIG 1 -3.916 -3.410 -1.998 0.00 0.00 -0.328 NA ATOM 37 H LIG 1 -4.748 -3.322 -1.405 0.00 0.00 +0.000 HD ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 38 ATOM 38 C LIG 1 0.247 -2.296 1.108 0.00 0.00 +0.024 C BRANCH 38 39 ATOM 39 C LIG 1 -0.142 -3.479 2.022 0.00 0.00 +0.002 C ATOM 40 C LIG 1 0.949 -4.548 2.095 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -0.450 -2.961 3.430 0.00 0.00 +0.000 C ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 42 ATOM 42 C LIG 1 -1.297 2.800 -1.557 0.00 0.00 +0.031 C BRANCH 42 43 ATOM 43 C LIG 1 -2.228 1.820 -2.300 0.00 0.00 +0.002 C ATOM 44 C LIG 1 -3.343 2.538 -3.061 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -1.408 0.965 -3.271 0.00 0.00 +0.000 C ENDBRANCH 42 43 ENDBRANCH 27 42 ENDBRANCH 3 27 TORSDOF 19 ENDMDL MODEL 1445 REMARK Name = DCSD001613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.257 0.713 1.296 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -4.000 0.393 1.913 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.297 2.026 0.843 0.00 0.00 +0.262 C ATOM 4 O LIG 1 -2.464 2.536 0.095 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -4.489 2.798 1.404 0.00 0.00 +0.187 C BRANCH 5 6 ATOM 6 N LIG 1 -4.871 3.784 0.393 0.00 0.00 -0.161 N ATOM 7 H LIG 1 -4.457 4.701 0.436 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -5.765 3.519 -0.610 0.00 0.00 +0.422 C ATOM 9 O LIG 1 -6.352 2.459 -0.799 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O LIG 1 -5.909 4.634 -1.385 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C LIG 1 -6.818 4.517 -2.486 0.00 0.00 +0.237 C BRANCH 11 12 ATOM 12 C LIG 1 -6.859 5.820 -3.229 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -5.973 6.049 -4.282 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -6.010 7.260 -4.973 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -6.933 8.242 -4.611 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.819 8.012 -3.558 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -7.782 6.801 -2.867 0.00 0.00 -0.001 A ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C LIG 1 -4.092 3.506 2.699 0.00 0.00 +0.141 C BRANCH 18 19 ATOM 19 C LIG 1 -4.177 2.565 3.877 0.00 0.00 +0.319 C ATOM 20 O LIG 1 -4.911 1.585 3.915 0.00 0.00 -0.250 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.304 2.955 4.850 0.00 0.00 -0.456 OA BRANCH 21 22 ATOM 22 C LIG 1 -3.264 2.121 6.012 0.00 0.00 +0.136 C ATOM 23 C LIG 1 -4.651 2.115 6.654 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -2.233 2.715 6.969 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -2.854 0.712 5.586 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 3 5 BRANCH 1 26 ATOM 26 C LIG 1 -2.218 -0.219 0.936 0.00 0.00 +0.177 C BRANCH 26 27 ATOM 27 C LIG 1 -2.002 -1.138 2.134 0.00 0.00 +0.262 C ATOM 28 O LIG 1 -2.915 -1.499 2.873 0.00 0.00 -0.272 OA ATOM 29 N LIG 1 -0.679 -1.543 2.246 0.00 0.00 -0.203 N ATOM 30 H LIG 1 -0.005 -1.181 1.578 0.00 0.00 +0.000 HD BRANCH 29 31 ATOM 31 C LIG 1 -0.212 -2.455 3.265 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 -0.404 -3.907 2.811 0.00 0.00 +0.238 C BRANCH 32 33 ATOM 33 N LIG 1 0.439 -4.203 1.649 0.00 0.00 +0.091 NA ATOM 34 N LIG 1 0.371 -5.367 1.221 0.00 0.00 -0.014 NA ATOM 35 N LIG 1 0.307 -6.530 0.788 0.00 0.00 -0.328 NA ATOM 36 H LIG 1 -0.345 -7.100 1.337 0.00 0.00 +0.000 HD ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C LIG 1 1.247 -2.161 3.659 0.00 0.00 +0.024 C BRANCH 37 38 ATOM 38 C LIG 1 1.806 -3.049 4.792 0.00 0.00 +0.002 C ATOM 39 C LIG 1 3.274 -2.748 5.102 0.00 0.00 +0.000 C ATOM 40 C LIG 1 0.965 -2.859 6.057 0.00 0.00 +0.000 C ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 41 ATOM 41 C LIG 1 -2.581 -1.040 -0.306 0.00 0.00 +0.057 C BRANCH 41 45 ATOM 42 C LIG 1 -1.976 1.131 -3.967 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -0.940 0.365 -3.431 0.00 0.00 -0.000 A ATOM 44 C LIG 1 -1.137 -0.339 -2.243 0.00 0.00 -0.004 A ATOM 45 C LIG 1 -2.369 -0.278 -1.592 0.00 0.00 -0.020 A ATOM 46 C LIG 1 -3.404 0.488 -2.128 0.00 0.00 -0.004 A ATOM 47 C LIG 1 -3.207 1.192 -3.316 0.00 0.00 -0.000 A ENDBRANCH 41 45 ENDBRANCH 26 41 ENDBRANCH 1 26 TORSDOF 18 ENDMDL MODEL 1446 REMARK Name = DCSD001614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ILE A 1 -2.644 3.573 -1.577 0.00 0.00 +0.176 C ENDROOT BRANCH 1 2 ATOM 2 C ILE A 1 -3.789 2.667 -2.026 0.00 0.00 +0.261 C ATOM 3 O ILE A 1 -3.874 2.212 -3.165 0.00 0.00 -0.272 OA ATOM 4 N ILE A 1 -4.681 2.402 -0.997 0.00 0.00 -0.203 N ATOM 5 H ILE A 1 -4.515 2.831 -0.091 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA ILE A 1 -5.835 1.545 -1.148 0.00 0.00 +0.128 C BRANCH 6 7 ATOM 7 C ILE A 1 -5.439 0.084 -0.910 0.00 0.00 +0.204 C BRANCH 7 8 ATOM 8 O ILE A 1 -5.007 -0.108 0.431 0.00 0.00 -0.218 OA ATOM 9 H ILE A 1 -4.772 -1.046 0.517 0.00 0.00 +0.000 HD ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 CB ILE A 1 -6.977 1.988 -0.217 0.00 0.00 +0.024 C BRANCH 10 11 ATOM 11 CG ILE A 1 -8.306 1.224 -0.402 0.00 0.00 +0.002 C ATOM 12 CD2 ILE A 1 -9.383 1.671 0.588 0.00 0.00 +0.000 C ATOM 13 CD1 ILE A 1 -8.814 1.414 -1.834 0.00 0.00 +0.000 C ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 N ILE A 1 -1.838 3.882 -2.731 0.00 0.00 -0.161 N ATOM 15 H ILE A 1 -1.336 3.121 -3.182 0.00 0.00 +0.000 HD ATOM 16 C UNK A 0 -1.707 5.151 -3.260 0.00 0.00 +0.421 C ATOM 17 O UNK A 0 -2.247 6.164 -2.829 0.00 0.00 -0.225 OA BRANCH 16 18 ATOM 18 O UNK A 0 -0.879 5.116 -4.347 0.00 0.00 -0.441 OA BRANCH 18 19 ATOM 19 C UNK A 0 -0.652 6.370 -4.999 0.00 0.00 +0.138 C ATOM 20 C UNK A 0 -1.992 6.908 -5.500 0.00 0.00 +0.044 C ATOM 21 C UNK A 0 0.295 6.115 -6.170 0.00 0.00 +0.044 C ATOM 22 C UNK A 0 -0.019 7.333 -3.995 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 1 14 BRANCH 1 23 ATOM 23 CB ILE A 1 -1.828 2.962 -0.412 0.00 0.00 +0.029 C ATOM 24 CG2 ILE A 1 -0.751 3.951 0.053 0.00 0.00 +0.002 C BRANCH 23 25 ATOM 25 CG1 ILE A 1 -1.219 1.589 -0.776 0.00 0.00 +0.002 C ATOM 26 CD1 ILE A 1 -0.437 0.951 0.365 0.00 0.00 +0.000 C ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 11 ENDMDL MODEL 1447 REMARK Name = DCSD001615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.342 1.613 -1.338 0.00 0.00 +0.177 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -4.128 1.857 -0.592 0.00 0.00 -0.196 N ATOM 3 H LIG 1 -4.198 1.999 0.411 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -2.871 1.907 -1.179 0.00 0.00 +0.262 C ATOM 5 O LIG 1 -2.648 1.753 -2.378 0.00 0.00 -0.272 OA BRANCH 4 6 ATOM 6 C LIG 1 -1.764 2.143 -0.152 0.00 0.00 +0.176 C BRANCH 6 7 ATOM 7 N LIG 1 -0.747 2.957 -0.769 0.00 0.00 -0.161 N ATOM 8 H LIG 1 0.053 2.488 -1.185 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.796 4.336 -0.827 0.00 0.00 +0.422 C ATOM 10 O LIG 1 -1.692 5.039 -0.371 0.00 0.00 -0.225 OA BRANCH 9 11 ATOM 11 O LIG 1 0.311 4.811 -1.472 0.00 0.00 -0.428 OA BRANCH 11 12 ATOM 12 C LIG 1 0.393 6.235 -1.605 0.00 0.00 +0.237 C BRANCH 12 13 ATOM 13 C LIG 1 1.658 6.587 -2.331 0.00 0.00 +0.021 A ATOM 14 C LIG 1 1.658 6.686 -3.723 0.00 0.00 -0.001 A ATOM 15 C LIG 1 2.834 7.013 -4.398 0.00 0.00 -0.000 A ATOM 16 C LIG 1 4.009 7.241 -3.682 0.00 0.00 +0.000 A ATOM 17 C LIG 1 4.009 7.143 -2.291 0.00 0.00 -0.000 A ATOM 18 C LIG 1 2.833 6.816 -1.615 0.00 0.00 -0.001 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 -1.212 0.823 0.436 0.00 0.00 +0.029 C ATOM 20 C LIG 1 -0.170 1.124 1.522 0.00 0.00 +0.002 C BRANCH 19 21 ATOM 21 C LIG 1 -0.644 -0.115 -0.652 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -0.122 -1.437 -0.103 0.00 0.00 +0.000 C ENDBRANCH 19 21 ENDBRANCH 6 19 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 C LIG 1 -5.928 0.302 -0.827 0.00 0.00 +0.262 C ATOM 24 O LIG 1 -5.853 -0.052 0.348 0.00 0.00 -0.272 OA ATOM 25 N LIG 1 -6.587 -0.398 -1.828 0.00 0.00 -0.203 N ATOM 26 H LIG 1 -6.586 -0.011 -2.768 0.00 0.00 +0.000 HD BRANCH 25 27 ATOM 27 C LIG 1 -7.275 -1.649 -1.602 0.00 0.00 +0.127 C BRANCH 27 28 ATOM 28 C LIG 1 -8.512 -1.749 -2.501 0.00 0.00 +0.238 C BRANCH 28 29 ATOM 29 N LIG 1 -8.124 -1.801 -3.913 0.00 0.00 +0.091 NA ATOM 30 N LIG 1 -9.062 -1.907 -4.722 0.00 0.00 -0.014 NA ATOM 31 N LIG 1 -9.994 -2.014 -5.537 0.00 0.00 -0.328 NA ATOM 32 H LIG 1 -10.904 -2.048 -5.063 0.00 0.00 +0.000 HD ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 33 ATOM 33 C LIG 1 -6.330 -2.852 -1.783 0.00 0.00 +0.024 C BRANCH 33 34 ATOM 34 C LIG 1 -6.968 -4.228 -1.495 0.00 0.00 +0.002 C ATOM 35 C LIG 1 -6.000 -5.386 -1.744 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -7.461 -4.274 -0.045 0.00 0.00 +0.000 C ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 37 ATOM 37 C LIG 1 -6.358 2.749 -1.178 0.00 0.00 +0.057 C BRANCH 37 41 ATOM 38 C LIG 1 -5.456 6.145 -3.655 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.270 5.122 -4.143 0.00 0.00 -0.000 A ATOM 40 C LIG 1 -6.562 4.021 -3.339 0.00 0.00 -0.004 A ATOM 41 C LIG 1 -6.041 3.942 -2.047 0.00 0.00 -0.020 A ATOM 42 C LIG 1 -5.228 4.965 -1.560 0.00 0.00 -0.004 A ATOM 43 C LIG 1 -4.935 6.066 -2.364 0.00 0.00 -0.000 A ENDBRANCH 37 41 ENDBRANCH 1 37 TORSDOF 16 ENDMDL MODEL 1448 REMARK Name = DCSD001616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.257 0.713 1.296 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -3.096 1.347 2.074 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -4.464 0.790 0.613 0.00 0.00 +0.264 C ATOM 4 O LIG 1 -4.774 0.079 -0.341 0.00 0.00 -0.271 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -5.404 1.830 1.215 0.00 0.00 +0.203 C BRANCH 5 6 ATOM 6 N LIG 1 -6.172 2.398 0.137 0.00 0.00 -0.159 N ATOM 7 H LIG 1 -7.084 1.994 -0.066 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -5.745 3.459 -0.638 0.00 0.00 +0.422 C ATOM 9 O LIG 1 -4.676 4.048 -0.514 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O LIG 1 -6.694 3.763 -1.572 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C LIG 1 -6.381 4.850 -2.450 0.00 0.00 +0.237 C BRANCH 11 12 ATOM 12 C LIG 1 -7.519 5.050 -3.407 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -8.562 5.916 -3.078 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -9.621 6.102 -3.967 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -9.636 5.423 -5.185 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -8.593 4.558 -5.515 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -7.534 4.371 -4.625 0.00 0.00 -0.001 A ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C LIG 1 -6.284 1.225 2.318 0.00 0.00 +0.145 C ATOM 19 C LIG 1 -7.245 2.247 2.914 0.00 0.00 +0.034 C BRANCH 18 20 ATOM 20 O LIG 1 -7.060 0.142 1.808 0.00 0.00 -0.349 OA BRANCH 20 21 ATOM 21 C LIG 1 -7.455 -0.743 2.845 0.00 0.00 +0.169 C BRANCH 21 22 ATOM 22 C LIG 1 -7.820 -2.069 2.244 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -6.845 -3.054 2.085 0.00 0.00 -0.002 A ATOM 24 C LIG 1 -7.184 -4.286 1.526 0.00 0.00 -0.000 A ATOM 25 C LIG 1 -8.497 -4.533 1.126 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.472 -3.548 1.285 0.00 0.00 -0.000 A ATOM 27 C LIG 1 -9.133 -2.316 1.843 0.00 0.00 -0.002 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 5 18 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 -2.224 -0.230 0.947 0.00 0.00 +0.177 C BRANCH 28 29 ATOM 29 C LIG 1 -1.371 0.418 -0.138 0.00 0.00 +0.262 C ATOM 30 O LIG 1 -1.131 1.623 -0.170 0.00 0.00 -0.272 OA ATOM 31 N LIG 1 -0.869 -0.517 -1.033 0.00 0.00 -0.203 N ATOM 32 H LIG 1 -1.133 -1.490 -0.912 0.00 0.00 +0.000 HD BRANCH 31 33 ATOM 33 C LIG 1 0.010 -0.176 -2.127 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 1.014 -1.305 -2.379 0.00 0.00 +0.238 C BRANCH 34 35 ATOM 35 N LIG 1 0.328 -2.518 -2.832 0.00 0.00 +0.091 NA ATOM 36 N LIG 1 1.064 -3.487 -3.086 0.00 0.00 -0.014 NA ATOM 37 N LIG 1 1.795 -4.459 -3.341 0.00 0.00 -0.328 NA ATOM 38 H LIG 1 2.784 -4.237 -3.185 0.00 0.00 +0.000 HD ENDBRANCH 34 35 ENDBRANCH 33 34 BRANCH 33 39 ATOM 39 C LIG 1 -0.784 0.184 -3.397 0.00 0.00 +0.024 C BRANCH 39 40 ATOM 40 C LIG 1 0.076 0.626 -4.600 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -0.762 0.917 -5.846 0.00 0.00 +0.000 C ATOM 42 C LIG 1 0.886 1.871 -4.223 0.00 0.00 +0.000 C ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 43 ATOM 43 C LIG 1 -1.357 -0.612 2.151 0.00 0.00 +0.057 C BRANCH 43 47 ATOM 44 C LIG 1 -3.233 -3.527 4.693 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -2.423 -3.941 3.636 0.00 0.00 -0.000 A ATOM 46 C LIG 1 -1.814 -2.995 2.811 0.00 0.00 -0.004 A ATOM 47 C LIG 1 -2.015 -1.635 3.044 0.00 0.00 -0.020 A ATOM 48 C LIG 1 -2.825 -1.220 4.102 0.00 0.00 -0.004 A ATOM 49 C LIG 1 -3.433 -2.167 4.926 0.00 0.00 -0.000 A ENDBRANCH 43 47 ENDBRANCH 28 43 ENDBRANCH 1 28 TORSDOF 18 ENDMDL MODEL 1449 REMARK Name = DCSD001617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.884 1.389 0.903 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -3.546 1.735 0.212 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.089 1.722 2.237 0.00 0.00 +0.262 C ATOM 4 O LIG 1 -2.367 1.371 3.168 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -4.361 2.539 2.436 0.00 0.00 +0.180 C BRANCH 5 6 ATOM 6 N LIG 1 -3.964 3.825 2.952 0.00 0.00 -0.161 N ATOM 7 H LIG 1 -3.153 3.866 3.564 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -4.622 5.005 2.664 0.00 0.00 +0.421 C ATOM 9 O LIG 1 -5.610 5.116 1.946 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O LIG 1 -4.006 6.046 3.301 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 -4.586 7.338 3.091 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -4.530 7.659 1.598 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -3.762 8.347 3.888 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -6.030 7.310 3.588 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 15 ATOM 15 C LIG 1 -5.322 1.808 3.379 0.00 0.00 +0.058 C BRANCH 15 16 ATOM 16 C LIG 1 -5.759 0.467 2.842 0.00 0.00 -0.020 A ATOM 17 C LIG 1 -5.022 -0.678 3.143 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -5.426 -1.918 2.648 0.00 0.00 +0.037 A ATOM 19 C LIG 1 -6.567 -2.013 1.851 0.00 0.00 +0.139 A ATOM 20 C LIG 1 -7.304 -0.867 1.549 0.00 0.00 +0.037 A ATOM 21 C LIG 1 -6.900 0.372 2.045 0.00 0.00 -0.001 A BRANCH 19 22 ATOM 22 O LIG 1 -6.962 -3.222 1.368 0.00 0.00 -0.471 OA BRANCH 22 23 ATOM 23 C LIG 1 -8.138 -3.247 0.561 0.00 0.00 +0.232 C BRANCH 23 24 ATOM 24 C LIG 1 -8.424 -4.663 0.155 0.00 0.00 +0.021 A ATOM 25 C LIG 1 -9.234 -5.467 0.957 0.00 0.00 -0.001 A ATOM 26 C LIG 1 -9.500 -6.784 0.580 0.00 0.00 -0.000 A ATOM 27 C LIG 1 -8.957 -7.296 -0.598 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.147 -6.491 -1.400 0.00 0.00 -0.000 A ATOM 29 C LIG 1 -7.881 -5.175 -1.023 0.00 0.00 -0.001 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 3 5 BRANCH 1 30 ATOM 30 C LIG 1 -1.782 0.580 0.447 0.00 0.00 +0.177 C BRANCH 30 31 ATOM 31 C LIG 1 -2.374 -0.690 -0.155 0.00 0.00 +0.262 C ATOM 32 O LIG 1 -3.437 -0.705 -0.772 0.00 0.00 -0.272 OA ATOM 33 N LIG 1 -1.549 -1.790 0.036 0.00 0.00 -0.203 N ATOM 34 H LIG 1 -0.690 -1.663 0.564 0.00 0.00 +0.000 HD BRANCH 33 35 ATOM 35 C LIG 1 -1.850 -3.106 -0.478 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 -2.686 -3.924 0.523 0.00 0.00 +0.024 C BRANCH 36 37 ATOM 37 C LIG 1 -3.110 -5.324 0.026 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -3.889 -6.109 1.081 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -3.958 -5.185 -1.242 0.00 0.00 +0.000 C ENDBRANCH 36 37 ENDBRANCH 35 36 BRANCH 35 40 ATOM 40 C LIG 1 -0.560 -3.831 -0.878 0.00 0.00 +0.238 C BRANCH 40 41 ATOM 41 N LIG 1 0.278 -4.086 0.297 0.00 0.00 +0.091 NA ATOM 42 N LIG 1 1.339 -4.694 0.077 0.00 0.00 -0.014 NA ATOM 43 N LIG 1 2.401 -5.301 -0.137 0.00 0.00 -0.328 NA ATOM 44 H LIG 1 2.512 -5.527 -1.131 0.00 0.00 +0.000 HD ENDBRANCH 40 41 ENDBRANCH 35 40 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 45 ATOM 45 C LIG 1 -0.917 1.308 -0.588 0.00 0.00 +0.057 C BRANCH 45 49 ATOM 46 C LIG 1 0.764 4.963 0.926 0.00 0.00 +0.000 A ATOM 47 C LIG 1 1.463 3.764 1.065 0.00 0.00 -0.000 A ATOM 48 C LIG 1 0.917 2.578 0.573 0.00 0.00 -0.004 A ATOM 49 C LIG 1 -0.328 2.591 -0.057 0.00 0.00 -0.020 A ATOM 50 C LIG 1 -1.026 3.791 -0.196 0.00 0.00 -0.004 A ATOM 51 C LIG 1 -0.480 4.977 0.296 0.00 0.00 -0.000 A ENDBRANCH 45 49 ENDBRANCH 30 45 ENDBRANCH 1 30 TORSDOF 18 ENDMDL MODEL 1450 REMARK Name = DCSD001618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.955 -0.074 3.042 0.00 0.00 +0.176 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.634 -0.631 2.630 0.00 0.00 -0.196 N ATOM 3 H LIG 1 2.982 -1.583 2.688 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 3.535 0.414 2.775 0.00 0.00 +0.262 C ATOM 5 O LIG 1 3.242 1.607 2.727 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 1.222 -0.425 2.401 0.00 0.00 +0.177 C BRANCH 6 7 ATOM 7 C LIG 1 1.026 -0.279 0.897 0.00 0.00 +0.262 C ATOM 8 O LIG 1 1.693 -0.901 0.072 0.00 0.00 -0.272 OA ATOM 9 N LIG 1 -0.013 0.588 0.590 0.00 0.00 -0.203 N ATOM 10 H LIG 1 -0.497 1.050 1.354 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -0.441 0.866 -0.762 0.00 0.00 +0.127 C BRANCH 11 12 ATOM 12 C LIG 1 -1.454 -0.184 -1.230 0.00 0.00 +0.238 C BRANCH 12 13 ATOM 13 N LIG 1 -2.685 -0.106 -0.439 0.00 0.00 +0.091 NA ATOM 14 N LIG 1 -3.580 -0.907 -0.760 0.00 0.00 -0.014 NA ATOM 15 N LIG 1 -4.479 -1.704 -1.076 0.00 0.00 -0.328 NA ATOM 16 H LIG 1 -4.193 -2.299 -1.861 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -0.992 2.298 -0.895 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 -1.412 2.704 -2.325 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -2.000 4.114 -2.386 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -0.204 2.611 -3.262 0.00 0.00 +0.000 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 0.373 -1.582 2.940 0.00 0.00 +0.057 C BRANCH 21 25 ATOM 22 C LIG 1 -0.229 -1.363 7.191 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -1.132 -0.745 6.326 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -0.937 -0.816 4.947 0.00 0.00 -0.004 A ATOM 25 C LIG 1 0.162 -1.505 4.433 0.00 0.00 -0.020 A ATOM 26 C LIG 1 1.065 -2.123 5.298 0.00 0.00 -0.004 A ATOM 27 C LIG 1 0.870 -2.051 6.677 0.00 0.00 -0.000 A ENDBRANCH 21 25 ENDBRANCH 6 21 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 N LIG 1 5.292 0.405 4.384 0.00 0.00 -0.161 N ATOM 29 H LIG 1 5.751 1.296 4.474 0.00 0.00 +0.000 HD ATOM 30 C LIG 1 5.010 -0.302 5.521 0.00 0.00 +0.422 C ATOM 31 O LIG 1 4.458 -1.396 5.580 0.00 0.00 -0.225 OA BRANCH 30 32 ATOM 32 O LIG 1 5.446 0.406 6.605 0.00 0.00 -0.428 OA BRANCH 32 33 ATOM 33 C LIG 1 5.223 -0.205 7.881 0.00 0.00 +0.237 C BRANCH 33 34 ATOM 34 C LIG 1 5.756 0.697 8.956 0.00 0.00 +0.021 A ATOM 35 C LIG 1 4.928 1.662 9.529 0.00 0.00 -0.001 A ATOM 36 C LIG 1 5.423 2.500 10.528 0.00 0.00 -0.000 A ATOM 37 C LIG 1 6.746 2.373 10.953 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.573 1.408 10.380 0.00 0.00 -0.000 A ATOM 39 C LIG 1 7.078 0.569 9.381 0.00 0.00 -0.001 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 40 ATOM 40 C LIG 1 5.964 0.468 2.018 0.00 0.00 +0.035 C BRANCH 40 41 ATOM 41 C LIG 1 5.650 -0.013 0.594 0.00 0.00 +0.049 C BRANCH 41 42 ATOM 42 C LIG 1 6.684 0.458 -0.426 0.00 0.00 +0.220 C BRANCH 42 43 ATOM 43 N LIG 1 6.711 1.899 -0.498 0.00 0.00 -0.088 N ATOM 44 H LIG 1 5.869 2.438 -0.264 0.00 0.00 +0.000 HD BRANCH 43 45 ATOM 45 C LIG 1 7.858 2.627 -0.877 0.00 0.00 +0.520 C ATOM 46 N LIG 1 9.036 1.952 -1.204 0.00 0.00 +0.134 N ATOM 47 H LIG 1 9.880 2.445 -1.480 0.00 0.00 +0.000 HD ATOM 48 H LIG 1 9.081 0.936 -1.173 0.00 0.00 +0.000 HD BRANCH 45 49 ATOM 49 N LIG 1 7.865 4.026 -0.941 0.00 0.00 +0.071 N ATOM 50 H LIG 1 8.720 4.505 -1.220 0.00 0.00 +0.000 HD BRANCH 49 51 ATOM 51 S LIG 1 6.511 5.011 -0.597 0.00 0.00 +0.156 S ATOM 52 O LIG 1 5.773 4.310 0.435 0.00 0.00 -0.132 OA ATOM 53 O LIG 1 7.043 6.341 -0.384 0.00 0.00 -0.132 OA BRANCH 51 54 ATOM 54 C LIG 1 5.506 5.091 -2.038 0.00 0.00 +0.144 A ATOM 55 C LIG 1 5.719 6.097 -2.981 0.00 0.00 +0.021 A ATOM 56 C LIG 1 4.921 6.162 -4.124 0.00 0.00 -0.003 A ATOM 57 C LIG 1 3.910 5.222 -4.323 0.00 0.00 -0.022 A ATOM 58 C LIG 1 3.058 5.291 -5.545 0.00 0.00 +0.031 C ATOM 59 C LIG 1 3.697 4.216 -3.380 0.00 0.00 -0.003 A ATOM 60 C LIG 1 4.495 4.151 -2.237 0.00 0.00 +0.021 A ENDBRANCH 51 54 ENDBRANCH 49 51 ENDBRANCH 45 49 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 22 ENDMDL MODEL 1451 REMARK Name = DCSD001619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.016 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.077 C ATOM 6 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.016 A ATOM 7 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.191 C BRANCH 14 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.220 OA ATOM 16 H LIG 1 -1.710 -6.454 -0.494 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 1452 REMARK Name = DCSD001620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.957 1.705 -4.024 0.00 0.00 +0.535 C ATOM 2 O LIG 1 -1.337 2.558 -3.402 0.00 0.00 -0.201 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -2.321 1.778 -5.335 0.00 0.00 -0.412 OA BRANCH 3 4 ATOM 4 C LIG 1 -1.929 2.972 -6.020 0.00 0.00 +0.239 C BRANCH 4 8 ATOM 5 C LIG 1 -3.279 2.763 -10.086 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -4.100 3.321 -9.107 0.00 0.00 -0.000 A ATOM 7 C LIG 1 -3.660 3.389 -7.785 0.00 0.00 -0.001 A ATOM 8 C LIG 1 -2.400 2.899 -7.442 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -1.579 2.340 -8.422 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -2.019 2.272 -9.744 0.00 0.00 -0.000 A ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 O LIG 1 -2.397 0.513 -3.500 0.00 0.00 -0.304 OA BRANCH 11 12 ATOM 12 N LIG 1 -2.065 0.361 -2.167 0.00 0.00 -0.059 N ATOM 13 C LIG 1 -0.931 -0.282 -1.784 0.00 0.00 +0.264 C ATOM 14 O LIG 1 -0.082 -0.811 -2.484 0.00 0.00 -0.272 OA ATOM 15 C LIG 1 -0.891 -0.218 -0.281 0.00 0.00 +0.098 C ATOM 16 C LIG 1 -2.188 0.488 0.121 0.00 0.00 +0.098 C ATOM 17 C LIG 1 -2.891 0.785 -1.175 0.00 0.00 +0.264 C ATOM 18 O LIG 1 -3.986 1.316 -1.270 0.00 0.00 -0.272 OA ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 1453 REMARK Name = DCSD001621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.221 C BRANCH 14 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.416 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.981 -6.618 -0.795 0.00 0.00 +0.534 C ATOM 17 O LIG 1 -1.469 -7.676 -1.134 0.00 0.00 -0.201 OA BRANCH 16 18 ATOM 18 O LIG 1 -3.145 -6.097 -1.277 0.00 0.00 -0.304 OA BRANCH 18 19 ATOM 19 N LIG 1 -3.726 -6.941 -2.249 0.00 0.00 -0.059 N ATOM 20 C LIG 1 -3.485 -6.770 -3.576 0.00 0.00 +0.264 C ATOM 21 O LIG 1 -2.797 -5.923 -4.122 0.00 0.00 -0.272 OA ATOM 22 C LIG 1 -4.235 -7.862 -4.289 0.00 0.00 +0.098 C ATOM 23 C LIG 1 -4.978 -8.621 -3.187 0.00 0.00 +0.098 C ATOM 24 C LIG 1 -4.608 -7.917 -1.910 0.00 0.00 +0.264 C ATOM 25 O LIG 1 -5.034 -8.208 -0.803 0.00 0.00 -0.272 OA ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 1454 REMARK Name = DCSD001622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.076 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.074 -2.202 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.360 0.116 2.656 0.00 0.00 +0.341 C ATOM 11 O LIG 1 -1.320 0.665 2.100 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 -0.228 -0.003 4.013 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 -1.276 0.550 4.816 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 1455 REMARK Name = DCSD001623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.028 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.158 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.310 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.119 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.202 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.044 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.003 -2.205 -0.098 0.00 0.00 -0.122 N ATOM 8 H LIG 1 4.722 -2.672 0.413 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.979 -2.214 -1.096 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 N LIG 1 3.922 -2.251 2.761 0.00 0.00 +0.082 N ATOM 11 O LIG 1 4.895 -1.544 3.115 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 3.837 -3.467 3.053 0.00 0.00 -0.576 OA ENDBRANCH 3 10 BRANCH 5 13 ATOM 13 O LIG 1 -0.289 0.076 2.611 0.00 0.00 -0.286 OA ATOM 14 H LIG 1 -0.175 -0.018 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 1456 REMARK Name = DCSD001624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.043 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.199 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.085 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.209 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.097 A ATOM 6 CL LIG 1 -0.582 0.232 2.762 0.00 0.00 -0.079 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 3.973 -2.192 -0.049 0.00 0.00 -0.286 OA ATOM 9 H LIG 1 3.858 -2.100 -1.008 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 4 10 ATOM 10 O LIG 1 1.783 -1.115 4.038 0.00 0.00 -0.286 OA ATOM 11 H LIG 1 2.576 -1.564 4.370 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 1457 REMARK Name = DCSD001625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.091 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.039 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.124 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.155 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.011 -2.211 -0.073 0.00 0.00 -0.128 N ATOM 8 H LIG 1 4.724 -2.675 0.453 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.007 -2.231 -1.073 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 1.769 -1.108 4.087 0.00 0.00 -0.125 N ATOM 11 H LIG 1 0.972 -0.738 4.564 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.498 -1.581 4.580 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 5 13 ATOM 13 O LIG 1 -0.299 0.082 2.594 0.00 0.00 -0.471 OA BRANCH 13 14 ATOM 14 C LIG 1 -1.588 -0.455 2.306 0.00 0.00 +0.241 C BRANCH 14 15 ATOM 15 C LIG 1 -2.468 -0.314 3.533 0.00 0.00 +0.229 C BRANCH 15 16 ATOM 16 O LIG 1 -1.888 -1.044 4.607 0.00 0.00 -0.216 OA ATOM 17 H LIG 1 -2.476 -0.931 5.371 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 6 ENDMDL MODEL 1458 REMARK Name = DCSD001626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.326 0.096 2.636 0.00 0.00 -0.212 N ATOM 2 H LIG 1 -1.025 -0.579 2.934 0.00 0.00 -0.113 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 2.240 -2.360 1.581 0.00 0.00 -0.001 A ATOM 4 C LIG 1 2.920 -1.630 0.606 0.00 0.00 +0.089 A ATOM 5 C LIG 1 2.522 -0.327 0.306 0.00 0.00 +0.286 A ATOM 6 C LIG 1 1.444 0.245 0.980 0.00 0.00 -0.002 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.071 A ATOM 8 C LIG 1 1.162 -1.787 2.256 0.00 0.00 -0.095 A BRANCH 4 9 ATOM 9 N LIG 1 4.012 -2.209 -0.074 0.00 0.00 -0.128 N ATOM 10 H LIG 1 4.520 -1.660 -0.737 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 4.317 -3.126 0.185 0.00 0.00 +0.000 HD ENDBRANCH 4 9 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 -0.635 1.425 2.986 0.00 0.00 +0.071 A ATOM 13 C LIG 1 0.391 2.336 3.235 0.00 0.00 +0.018 A ATOM 14 C LIG 1 0.085 3.652 3.581 0.00 0.00 +0.019 A ATOM 15 C LIG 1 -1.246 4.057 3.679 0.00 0.00 +0.089 A ATOM 16 C LIG 1 -2.272 3.145 3.430 0.00 0.00 +0.019 A ATOM 17 C LIG 1 -1.967 1.829 3.083 0.00 0.00 +0.018 A BRANCH 15 18 ATOM 18 N LIG 1 -1.556 5.388 4.027 0.00 0.00 -0.128 N ATOM 19 H LIG 1 -0.812 6.044 4.157 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 -2.513 5.678 4.046 0.00 0.00 +0.000 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 1459 REMARK Name = DCSD001627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 -0.017 A ATOM 2 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.310 A ATOM 3 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.213 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.120 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.241 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 -0.186 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 -0.110 A ATOM 9 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 -0.112 A ENDROOT BRANCH 3 11 ATOM 11 O LIG 1 -2.562 -0.355 -0.260 0.00 0.00 -0.285 OA ATOM 12 H LIG 1 -1.915 -1.034 -0.021 0.00 0.00 +0.099 HD ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 1460 REMARK Name = DCSD001628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.518 -0.229 -0.270 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.026 -0.315 1.172 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -0.896 1.030 1.889 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -1.372 0.935 3.340 0.00 0.00 +0.001 C BRANCH 4 5 ATOM 5 C LIG 1 -1.285 2.294 4.042 0.00 0.00 +0.012 C BRANCH 5 6 ATOM 6 C LIG 1 -1.755 2.249 5.488 0.00 0.00 +0.068 C ATOM 7 BR LIG 1 -1.636 4.003 6.325 0.00 0.00 -0.081 Br ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.618 -1.584 -0.974 0.00 0.00 +0.000 C BRANCH 8 9 ATOM 9 C LIG 1 -0.111 -1.558 -2.418 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 -0.278 -2.895 -3.146 0.00 0.00 +0.003 C BRANCH 10 11 ATOM 11 C LIG 1 0.217 -2.802 -4.593 0.00 0.00 +0.035 C BRANCH 11 12 ATOM 12 C LIG 1 0.037 -4.113 -5.349 0.00 0.00 +0.182 C BRANCH 12 13 ATOM 13 O LIG 1 0.500 -3.971 -6.684 0.00 0.00 -0.220 OA ATOM 14 H LIG 1 0.364 -4.828 -7.121 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 11 ENDMDL MODEL 1461 REMARK Name = DCSD001629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.954 -2.125 4.720 0.00 0.00 +0.300 C ATOM 2 O LIG 1 1.968 -1.901 5.403 0.00 0.00 -0.265 OA ATOM 3 N LIG 1 -0.031 -3.014 5.163 0.00 0.00 -0.087 N ATOM 4 H LIG 1 -0.853 -3.188 4.595 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.024 A ATOM 7 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.138 A ATOM 8 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.239 NA ATOM 9 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 10 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ENDBRANCH 1 7 BRANCH 3 11 ATOM 11 N LIG 1 0.123 -3.654 6.379 0.00 0.00 +0.007 NA ATOM 12 H LIG 1 1.122 -3.815 6.503 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -0.300 -4.576 6.282 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 1462 REMARK Name = DCSD001630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.045 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.202 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.121 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.040 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.141 A ATOM 6 F LIG 1 -0.272 0.066 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.033 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 3.964 -2.276 2.780 0.00 0.00 +0.391 C ATOM 9 O LIG 1 4.964 -1.550 3.137 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 3.873 -3.526 3.074 0.00 0.00 -0.240 OA ENDBRANCH 3 8 BRANCH 2 11 ATOM 11 O LIG 1 3.966 -2.187 -0.068 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 4.607 -2.561 0.557 0.00 0.00 +0.000 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 1463 REMARK Name = DCSD001631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.757 -1.100 4.085 0.00 0.00 -0.236 N ATOM 2 H LIG 1 2.526 -1.538 4.557 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.065 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.016 A ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ATOM 8 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.016 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 C LIG 1 0.682 -0.532 4.838 0.00 0.00 +0.128 C BRANCH 9 10 ATOM 10 C LIG 1 0.919 -0.700 6.336 0.00 0.00 +0.129 C BRANCH 10 11 ATOM 11 C LIG 1 -0.177 -0.129 7.133 0.00 0.00 +0.075 C ATOM 12 N LIG 1 -1.040 0.321 7.764 0.00 0.00 -0.196 NA ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1464 REMARK Name = DCSD001632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.107 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.098 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.099 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.021 A ATOM 8 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 -2.583 -0.401 -0.254 0.00 0.00 -0.127 N ATOM 12 H LIG 1 -3.564 -0.460 -0.420 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -2.032 -1.205 -0.050 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 1465 REMARK Name = DCSD001633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.933 -0.392 -0.249 0.00 0.00 +0.230 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 0.826 1.262 0.442 0.00 0.00 +0.267 C ATOM 3 O LIG 1 0.451 1.393 1.602 0.00 0.00 -0.268 OA ATOM 4 N LIG 1 0.240 0.444 -0.509 0.00 0.00 -0.177 N ATOM 5 H LIG 1 0.646 0.423 -1.440 0.00 0.00 +0.000 HD BRANCH 2 7 ATOM 6 C LIG 1 2.692 2.834 0.675 0.00 0.00 +0.005 C ATOM 7 C LIG 1 2.001 1.994 -0.109 0.00 0.00 +0.059 C BRANCH 6 11 ATOM 8 C LIG 1 6.108 5.056 -0.578 0.00 0.00 +0.000 A ATOM 9 C LIG 1 5.879 4.837 0.780 0.00 0.00 +0.000 A ATOM 10 C LIG 1 4.761 4.110 1.190 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.873 3.602 0.242 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.103 3.821 -1.117 0.00 0.00 +0.000 A ATOM 13 C LIG 1 5.220 4.548 -1.526 0.00 0.00 +0.000 A ENDBRANCH 6 11 ENDBRANCH 2 7 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C LIG 1 -1.777 -0.611 -1.529 0.00 0.00 +0.235 C ATOM 15 CL LIG 1 -0.842 -1.473 -2.794 0.00 0.00 -0.079 Cl ATOM 16 CL LIG 1 -3.244 -1.580 -1.147 0.00 0.00 -0.079 Cl ATOM 17 CL LIG 1 -2.337 0.956 -2.208 0.00 0.00 -0.079 Cl ENDBRANCH 1 14 BRANCH 1 18 ATOM 18 N LIG 1 -0.494 -1.675 0.327 0.00 0.00 -0.192 N ATOM 19 H LIG 1 0.248 -2.128 -0.192 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -0.787 -2.188 1.573 0.00 0.00 +0.176 C ATOM 21 S LIG 1 -1.677 -1.390 2.761 0.00 0.00 -0.015 S BRANCH 20 22 ATOM 22 N LIG 1 -0.259 -3.422 1.897 0.00 0.00 -0.189 N ATOM 23 H LIG 1 -0.529 -3.763 2.818 0.00 0.00 +0.000 HD BRANCH 22 24 ATOM 24 C LIG 1 0.566 -4.314 1.168 0.00 0.00 +0.090 A ATOM 25 C LIG 1 1.434 -5.173 1.837 0.00 0.00 +0.097 A ATOM 26 N LIG 1 1.492 -5.161 3.182 0.00 0.00 -0.242 NA ATOM 27 C LIG 1 2.348 -6.012 3.793 0.00 0.00 +0.099 A ATOM 28 C LIG 1 3.170 -6.896 3.123 0.00 0.00 +0.021 A ATOM 29 C LIG 1 3.108 -6.905 1.737 0.00 0.00 +0.003 A ATOM 30 C LIG 1 2.235 -6.040 1.065 0.00 0.00 +0.019 A ATOM 31 C LIG 1 2.148 -6.026 -0.338 0.00 0.00 +0.002 A ATOM 32 C LIG 1 1.272 -5.156 -0.980 0.00 0.00 +0.001 A ATOM 33 C LIG 1 0.480 -4.299 -0.226 0.00 0.00 +0.018 A ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 8 ENDMDL MODEL 1466 REMARK Name = DCSD001634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.875 -2.091 0.617 0.00 0.00 -0.000 C ATOM 2 C LIG 1 -1.509 -2.073 -0.132 0.00 0.00 -0.003 C ATOM 3 C LIG 1 -1.039 -0.555 -0.481 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.620 -0.351 -0.748 0.00 0.00 -0.005 C ATOM 5 C LIG 1 1.201 1.112 -0.484 0.00 0.00 +0.040 C ATOM 6 C LIG 1 0.722 1.895 0.909 0.00 0.00 +0.089 C ATOM 7 O LIG 1 0.581 3.315 0.555 0.00 0.00 -0.359 OA ATOM 8 C LIG 1 0.582 3.211 -0.765 0.00 0.00 +0.142 C ATOM 9 C LIG 1 -0.588 1.340 1.240 0.00 0.00 +0.027 C ATOM 10 C LIG 1 1.771 1.734 2.034 0.00 0.00 +0.029 C ATOM 11 C LIG 1 0.819 2.110 -1.506 0.00 0.00 +0.030 C ATOM 12 C LIG 1 1.269 -1.304 0.198 0.00 0.00 -0.001 C ATOM 13 C LIG 1 0.895 -2.395 0.923 0.00 0.00 -0.000 C ATOM 14 C LIG 1 0.942 -0.784 -2.224 0.00 0.00 -0.001 C ATOM 15 C LIG 1 -1.307 0.361 0.641 0.00 0.00 -0.002 C ATOM 16 C LIG 1 -0.422 -2.653 0.691 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -1.663 -2.871 -1.467 0.00 0.00 -0.000 C ENDROOT TORSDOF 0 ENDMDL MODEL 1467 REMARK Name = DCSD001635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.745 0.535 0.444 0.00 0.00 +0.079 NA ATOM 2 H LIG 1 0.001 0.001 0.001 0.00 0.00 +0.000 HD ATOM 3 H LIG 1 -0.302 1.306 0.941 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 4 ATOM 4 O LIG 1 -1.083 -0.340 1.549 0.00 0.00 -0.079 OA ATOM 5 H LIG 1 -2.035 -0.443 1.386 0.00 0.00 +0.000 HD ENDBRANCH 1 4 TORSDOF 1 ENDMDL MODEL 1468 REMARK Name = DCSD001636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.044 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.181 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.263 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.181 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.044 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.048 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.968 -2.188 -0.062 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 3.934 -2.123 -1.486 0.00 0.00 +0.253 C ENDBRANCH 2 7 BRANCH 3 9 ATOM 9 O LIG 1 3.892 -2.232 2.706 0.00 0.00 -0.280 OA ATOM 10 H LIG 1 4.562 -2.582 2.099 0.00 0.00 +0.000 HD ENDBRANCH 3 9 BRANCH 4 11 ATOM 11 O LIG 1 1.745 -1.093 4.037 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 0.608 -0.485 4.647 0.00 0.00 +0.253 C ENDBRANCH 4 11 BRANCH 6 13 ATOM 13 C LIG 1 -0.275 0.155 -0.190 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -0.297 0.204 -1.423 0.00 0.00 -0.283 OA ENDBRANCH 6 13 TORSDOF 4 ENDMDL MODEL 1469 REMARK Name = DCSD001637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.256 -2.358 6.000 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.381 -1.303 5.739 0.00 0.00 -0.000 A ATOM 3 C LIG 1 0.883 -1.114 4.450 0.00 0.00 -0.004 A ATOM 4 C LIG 1 1.259 -1.979 3.422 0.00 0.00 -0.022 A ATOM 5 C LIG 1 2.134 -3.033 3.684 0.00 0.00 -0.004 A ATOM 6 C LIG 1 2.632 -3.223 4.973 0.00 0.00 -0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.720 -1.773 2.027 0.00 0.00 +0.038 C BRANCH 7 8 ATOM 8 C LIG 1 1.609 -0.855 1.179 0.00 0.00 +0.108 C ATOM 9 C LIG 1 0.822 -0.271 0.007 0.00 0.00 +0.012 C BRANCH 8 10 ATOM 10 C LIG 1 2.812 -1.584 0.550 0.00 0.00 +0.365 C ATOM 11 O LIG 1 3.938 -1.097 0.858 0.00 0.00 -0.246 OA ATOM 12 O LIG 1 2.541 -2.568 -0.193 0.00 0.00 -0.246 OA ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 4 7 TORSDOF 3 ENDMDL MODEL 1470 REMARK Name = DCSD001638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.610 -0.045 0.907 0.00 0.00 +0.136 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.626 -3.045 0.348 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -3.881 -1.942 1.164 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -2.900 -0.967 1.346 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -1.665 -1.094 0.711 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -1.410 -2.196 -0.105 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -2.391 -3.171 -0.287 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 0.304 -0.332 2.089 0.00 0.00 +0.300 N BRANCH 8 9 ATOM 9 C LIG 1 -0.522 -0.399 3.365 0.00 0.00 +0.109 C ATOM 10 C LIG 1 -1.223 0.926 3.575 0.00 0.00 +0.067 C ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 1.011 -1.662 1.873 0.00 0.00 +0.109 C ATOM 12 C LIG 1 1.918 -1.942 3.051 0.00 0.00 +0.067 C ENDBRANCH 8 11 BRANCH 8 13 ATOM 13 C LIG 1 1.338 0.778 2.212 0.00 0.00 +0.109 C ATOM 14 C LIG 1 2.156 0.839 0.941 0.00 0.00 +0.067 C ENDBRANCH 8 13 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1471 REMARK Name = DCSD001639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.552 -1.201 2.504 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.346 -2.382 3.073 0.00 0.00 +0.001 C BRANCH 2 3 ATOM 3 C LIG 1 -2.225 -2.520 4.593 0.00 0.00 +0.012 C BRANCH 3 4 ATOM 4 C LIG 1 -3.029 -3.702 5.131 0.00 0.00 +0.114 C BRANCH 4 5 ATOM 5 C LIG 1 -2.986 -3.925 6.646 0.00 0.00 +0.365 C ATOM 6 O LIG 1 -2.364 -3.029 7.286 0.00 0.00 -0.246 OA ATOM 7 O LIG 1 -3.579 -4.951 7.079 0.00 0.00 -0.246 OA ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -1.682 -0.974 0.995 0.00 0.00 +0.000 C BRANCH 8 9 ATOM 9 C LIG 1 -0.850 0.202 0.481 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 -1.034 0.395 -1.026 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 -0.232 1.593 -1.536 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 -0.442 1.806 -3.036 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 0.333 3.023 -3.539 0.00 0.00 +0.000 C ATOM 14 C LIG 1 0.100 3.257 -5.023 0.00 0.00 +0.000 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 10 ENDMDL MODEL 1472 REMARK Name = DCSD001640 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.442 -1.198 4.031 0.00 0.00 +0.283 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.961 0.142 3.956 0.00 0.00 -0.181 N ATOM 3 H LIG 1 2.938 0.267 3.695 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 1.201 1.270 4.219 0.00 0.00 +0.243 C ATOM 5 O LIG 1 0.019 1.286 4.543 0.00 0.00 -0.273 OA ATOM 6 C LIG 1 1.945 2.556 4.082 0.00 0.00 +0.097 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 2.506 -2.131 4.415 0.00 0.00 +0.106 C ATOM 8 N LIG 1 3.347 -2.870 4.721 0.00 0.00 -0.194 NA ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 C LIG 1 0.787 -1.631 2.730 0.00 0.00 +0.352 C ATOM 10 O LIG 1 0.214 -2.708 2.598 0.00 0.00 -0.247 OA BRANCH 9 11 ATOM 11 O LIG 1 0.870 -0.666 1.769 0.00 0.00 -0.447 OA BRANCH 11 12 ATOM 12 C LIG 1 0.229 -0.969 0.526 0.00 0.00 +0.209 C ATOM 13 C LIG 1 0.414 0.197 -0.421 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1473 REMARK Name = DCSD001641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.661 1.261 1.226 0.00 0.00 +0.064 A ATOM 2 N LIG 1 0.280 0.021 0.643 0.00 0.00 -0.291 N ATOM 3 C LIG 1 0.465 -1.254 1.377 0.00 0.00 +0.236 C ATOM 4 N LIG 1 0.049 -2.490 0.711 0.00 0.00 -0.244 NA ATOM 5 C LIG 1 -0.449 -2.393 -0.466 0.00 0.00 +0.102 C ATOM 6 C LIG 1 -0.658 -1.157 -1.245 0.00 0.00 +0.091 C ATOM 7 C LIG 1 -0.289 0.004 -0.669 0.00 0.00 +0.150 A ATOM 8 N LIG 1 -0.463 1.196 -1.357 0.00 0.00 -0.227 NA ATOM 9 C LIG 1 -0.097 2.292 -0.774 0.00 0.00 +0.102 A ATOM 10 C LIG 1 0.498 2.419 0.570 0.00 0.00 +0.038 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 0.972 1.471 4.953 0.00 0.00 +0.001 A ATOM 12 C LIG 1 2.354 1.376 5.116 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.180 1.242 4.000 0.00 0.00 +0.054 A ATOM 14 C LIG 1 2.624 1.204 2.721 0.00 0.00 +0.016 A ATOM 15 C LIG 1 1.242 1.300 2.558 0.00 0.00 +0.017 A ATOM 16 C LIG 1 0.416 1.433 3.674 0.00 0.00 +0.002 A BRANCH 13 17 ATOM 17 N LIG 1 4.562 1.148 4.163 0.00 0.00 -0.257 N ATOM 18 C LIG 1 5.202 1.915 5.277 0.00 0.00 +0.120 C ATOM 19 C LIG 1 5.414 0.421 3.261 0.00 0.00 +0.230 C ATOM 20 O LIG 1 6.566 0.761 2.977 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 4.883 -0.855 2.649 0.00 0.00 +0.095 C ENDBRANCH 13 17 ENDBRANCH 1 15 BRANCH 6 22 ATOM 22 C LIG 1 -1.245 -1.208 -2.590 0.00 0.00 +0.196 C ATOM 23 O LIG 1 -2.452 -1.133 -2.781 0.00 0.00 -0.287 OA BRANCH 22 24 ATOM 24 C LIG 1 -0.285 -1.356 -3.695 0.00 0.00 +0.021 C ATOM 25 C LIG 1 1.199 -1.453 -3.532 0.00 0.00 +0.056 C ATOM 26 C LIG 1 1.649 -1.585 -4.961 0.00 0.00 -0.021 C ATOM 27 C LIG 1 0.581 -1.565 -5.772 0.00 0.00 -0.004 C ATOM 28 C LIG 1 -0.621 -1.422 -4.989 0.00 0.00 -0.001 C ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 4 ENDMDL MODEL 1474 REMARK Name = DCSD001642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.045 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.043 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.177 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.229 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.045 -2.231 -0.094 0.00 0.00 +0.234 C ATOM 8 O LIG 1 4.991 -2.771 0.485 0.00 0.00 -0.283 OA ENDBRANCH 2 7 BRANCH 4 9 ATOM 9 O LIG 1 1.768 -1.108 4.037 0.00 0.00 -0.468 OA ATOM 10 C LIG 1 2.866 -1.735 4.697 0.00 0.00 +0.253 C ENDBRANCH 4 9 BRANCH 5 11 ATOM 11 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.283 OA ATOM 12 H LIG 1 -0.923 0.446 1.959 0.00 0.00 +0.000 HD ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 1475 REMARK Name = DCSD001643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.328 0.096 -2.496 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -0.711 -0.306 -1.374 0.00 0.00 +0.065 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -1.401 -0.016 -0.084 0.00 0.00 +0.338 C ATOM 4 O LIG 1 -2.477 0.557 0.012 0.00 0.00 -0.245 OA BRANCH 3 5 ATOM 5 O LIG 1 -0.655 -0.486 0.952 0.00 0.00 -0.442 OA ATOM 6 C LIG 1 -1.204 -0.278 2.258 0.00 0.00 +0.256 C ENDBRANCH 3 5 ENDBRANCH 2 3 BRANCH 2 7 ATOM 7 C LIG 1 0.626 -0.993 -1.403 0.00 0.00 +0.142 C BRANCH 7 8 ATOM 8 C LIG 1 1.760 0.005 -1.281 0.00 0.00 +0.322 C ATOM 9 O LIG 1 1.633 1.220 -1.204 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 2.944 -0.678 -1.248 0.00 0.00 -0.444 OA ATOM 11 C LIG 1 4.117 0.129 -1.111 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 2 7 TORSDOF 5 ENDMDL MODEL 1476 REMARK Name = DCSD001644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.561 -0.471 0.818 0.00 0.00 +0.052 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -1.308 -0.844 4.105 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -2.184 0.240 4.051 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -2.169 1.094 2.947 0.00 0.00 +0.003 A ATOM 5 C LIG 1 -1.279 0.864 1.899 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -0.404 -0.221 1.953 0.00 0.00 -0.020 A ATOM 7 C LIG 1 -0.418 -1.075 3.056 0.00 0.00 -0.004 A BRANCH 3 8 ATOM 8 C LIG 1 -3.112 0.482 5.144 0.00 0.00 +0.189 C ATOM 9 O LIG 1 -3.898 1.451 5.103 0.00 0.00 -0.290 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.119 -0.462 6.351 0.00 0.00 +0.164 C ATOM 11 CL LIG 1 -4.349 0.005 7.542 0.00 0.00 -0.105 Cl ENDBRANCH 8 10 ENDBRANCH 3 8 ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 C LIG 1 1.911 0.240 1.007 0.00 0.00 +0.143 C BRANCH 12 13 ATOM 13 N LIG 1 2.732 -0.465 1.969 0.00 0.00 -0.203 N ATOM 14 H LIG 1 2.622 -1.470 2.053 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 3.656 0.166 2.776 0.00 0.00 +0.242 C ATOM 16 O LIG 1 3.908 1.365 2.797 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 4.388 -0.756 3.693 0.00 0.00 +0.096 C ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 2.650 0.354 -0.328 0.00 0.00 +0.230 C BRANCH 18 19 ATOM 19 O LIG 1 2.913 -0.950 -0.835 0.00 0.00 -0.447 OA BRANCH 19 20 ATOM 20 C LIG 1 3.573 -0.999 -2.031 0.00 0.00 +0.318 C ATOM 21 O LIG 1 3.949 -0.038 -2.688 0.00 0.00 -0.250 OA ATOM 22 C LIG 1 3.780 -2.426 -2.438 0.00 0.00 +0.121 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 1 12 TORSDOF 8 ENDMDL MODEL 1477 REMARK Name = DCSD001645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.902 -0.373 4.341 0.00 0.00 +0.039 A ATOM 2 C LIG 1 -1.761 0.772 3.557 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -0.962 0.740 2.414 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.304 -0.436 2.055 0.00 0.00 -0.020 A ATOM 5 C LIG 1 -0.445 -1.581 2.839 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -1.244 -1.550 3.982 0.00 0.00 +0.003 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.734 -0.339 5.534 0.00 0.00 +0.196 C ATOM 8 O LIG 1 -3.940 -0.620 5.462 0.00 0.00 -0.287 OA BRANCH 7 12 ATOM 9 C LIG 1 -1.186 0.714 9.386 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.342 0.698 8.276 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.846 0.355 7.022 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -2.194 0.029 6.877 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -3.038 0.045 7.988 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -2.534 0.388 9.242 0.00 0.00 +0.000 A ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 4 15 ATOM 15 C LIG 1 0.561 -0.471 0.818 0.00 0.00 +0.052 C BRANCH 15 16 ATOM 16 C LIG 1 2.025 -0.095 1.096 0.00 0.00 +0.143 C BRANCH 16 17 ATOM 17 N LIG 1 2.728 -1.197 1.718 0.00 0.00 -0.203 N ATOM 18 H LIG 1 2.792 -2.076 1.215 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 3.315 -1.109 2.964 0.00 0.00 +0.242 C ATOM 20 O LIG 1 3.328 -0.126 3.696 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 3.983 -2.367 3.410 0.00 0.00 +0.096 C ENDBRANCH 16 17 BRANCH 16 22 ATOM 22 C LIG 1 2.732 0.311 -0.199 0.00 0.00 +0.230 C BRANCH 22 23 ATOM 23 O LIG 1 4.073 0.686 0.092 0.00 0.00 -0.447 OA BRANCH 23 24 ATOM 24 C LIG 1 4.827 1.074 -0.981 0.00 0.00 +0.318 C ATOM 25 O LIG 1 4.452 1.126 -2.144 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 6.208 1.438 -0.527 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 8 ENDMDL MODEL 1478 REMARK Name = DCSD001646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.007 A ATOM 2 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.035 A ATOM 3 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.086 S ATOM 4 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.007 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -1.809 -2.159 -0.494 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -1.439 -2.428 0.805 0.00 0.00 +0.087 C BRANCH 7 8 ATOM 8 C LIG 1 -1.976 -3.619 1.614 0.00 0.00 +0.388 C ATOM 9 O LIG 1 -1.551 -3.749 2.796 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 -2.798 -4.343 0.979 0.00 0.00 -0.240 OA ENDBRANCH 7 8 ENDBRANCH 4 6 TORSDOF 2 ENDMDL MODEL 1479 REMARK Name = DCSD001647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.075 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 -0.269 0.019 4.038 0.00 0.00 +0.253 C ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 1480 REMARK Name = DCSD001648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.911 0.240 1.007 0.00 0.00 +0.143 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.732 -0.465 1.969 0.00 0.00 -0.203 N ATOM 3 H LIG 1 2.622 -1.470 2.053 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 3.656 0.166 2.776 0.00 0.00 +0.242 C ATOM 5 O LIG 1 3.908 1.365 2.797 0.00 0.00 -0.273 OA ATOM 6 C LIG 1 4.388 -0.756 3.693 0.00 0.00 +0.096 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 0.561 -0.471 0.818 0.00 0.00 +0.052 C BRANCH 7 11 ATOM 8 C LIG 1 -2.186 0.241 4.049 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.170 1.095 2.946 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -1.279 0.864 1.898 0.00 0.00 -0.004 A ATOM 11 C LIG 1 -0.404 -0.221 1.953 0.00 0.00 -0.020 A ATOM 12 C LIG 1 -0.420 -1.075 3.056 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -1.311 -0.843 4.104 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 1 7 BRANCH 1 14 ATOM 14 C LIG 1 2.650 0.354 -0.328 0.00 0.00 +0.230 C BRANCH 14 15 ATOM 15 O LIG 1 2.913 -0.950 -0.835 0.00 0.00 -0.447 OA BRANCH 15 16 ATOM 16 C LIG 1 3.573 -0.999 -2.031 0.00 0.00 +0.318 C ATOM 17 O LIG 1 3.949 -0.038 -2.688 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 3.780 -2.426 -2.438 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 1481 REMARK Name = DCSD001649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.001 A ATOM 2 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.090 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.097 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.099 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.021 A ATOM 8 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 -2.573 -0.386 -0.257 0.00 0.00 -0.188 N ATOM 12 H LIG 1 -3.539 -0.327 0.081 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 -2.135 -1.685 -0.422 0.00 0.00 +0.196 C ATOM 14 S LIG 1 -2.811 -2.933 0.473 0.00 0.00 -0.013 S BRANCH 13 15 ATOM 15 N LIG 1 -1.188 -1.958 -1.361 0.00 0.00 -0.102 N ATOM 16 H LIG 1 -0.774 -2.874 -1.483 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 -0.757 -1.207 -1.891 0.00 0.00 +0.000 HD ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 1482 REMARK Name = DCSD001650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.259 -0.570 -4.564 0.00 0.00 +0.297 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.174 0.278 -4.013 0.00 0.00 +0.108 C BRANCH 2 3 ATOM 3 C LIG 1 0.701 1.243 -5.090 0.00 0.00 +0.061 C BRANCH 3 5 ATOM 4 C LIG 1 -0.845 3.164 -5.611 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -0.389 2.171 -4.554 0.00 0.00 +0.006 C ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 2.768 -1.561 -3.507 0.00 0.00 +0.108 C BRANCH 6 7 ATOM 7 C LIG 1 1.617 -2.455 -3.067 0.00 0.00 +0.061 C BRANCH 7 8 ATOM 8 C LIG 1 2.066 -3.430 -1.979 0.00 0.00 +0.006 C ATOM 9 C LIG 1 0.915 -4.304 -1.506 0.00 0.00 +0.000 C ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 C LIG 1 1.763 -1.376 -5.772 0.00 0.00 +0.108 C BRANCH 10 11 ATOM 11 C LIG 1 2.904 -2.230 -6.305 0.00 0.00 +0.061 C BRANCH 11 12 ATOM 12 C LIG 1 2.469 -3.018 -7.540 0.00 0.00 +0.006 C ATOM 13 C LIG 1 3.612 -3.847 -8.103 0.00 0.00 +0.000 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 1 14 ATOM 14 C LIG 1 3.446 0.290 -5.020 0.00 0.00 +0.108 C BRANCH 14 15 ATOM 15 C LIG 1 3.668 1.409 -4.013 0.00 0.00 +0.061 C BRANCH 15 16 ATOM 16 C LIG 1 4.814 2.321 -4.449 0.00 0.00 +0.006 C ATOM 17 C LIG 1 5.021 3.464 -3.469 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 12 ENDMDL MODEL 1483 REMARK Name = DCSD001651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.005 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.004 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.984 -2.285 2.744 0.00 0.00 +0.388 C ATOM 8 O LIG 1 3.902 -3.538 3.023 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 4.992 -1.562 3.085 0.00 0.00 -0.241 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 C LIG 1 1.730 -1.087 4.168 0.00 0.00 +0.141 C BRANCH 10 11 ATOM 11 C LIG 1 2.401 0.170 4.718 0.00 0.00 +0.369 C ATOM 12 O LIG 1 3.416 -0.036 5.442 0.00 0.00 -0.245 OA ATOM 13 O LIG 1 1.864 1.261 4.374 0.00 0.00 -0.245 OA ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 3 ENDMDL MODEL 1484 REMARK Name = DCSD001652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.089 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.021 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.043 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.043 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.011 -2.211 -0.073 0.00 0.00 -0.128 N ATOM 8 H LIG 1 4.724 -2.675 0.453 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.008 -2.231 -1.073 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.287 OA ATOM 11 H LIG 1 -0.174 -0.018 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 1485 REMARK Name = DCSD001654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.199 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.084 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.199 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.888 -2.234 2.705 0.00 0.00 -0.286 OA ATOM 8 H LIG 1 3.716 -2.169 3.658 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 O LIG 1 -0.288 0.077 2.612 0.00 0.00 -0.286 OA ATOM 10 H LIG 1 -0.174 -0.017 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 9 TORSDOF 2 ENDMDL MODEL 1486 REMARK Name = DCSD001655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.036 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.189 C ATOM 8 O LIG 1 4.977 -2.762 0.543 0.00 0.00 -0.290 OA BRANCH 7 9 ATOM 9 C LIG 1 4.081 -2.199 -1.626 0.00 0.00 +0.164 C ATOM 10 CL LIG 1 5.525 -3.011 -2.264 0.00 0.00 -0.105 Cl ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 11 ATOM 11 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.464 OA BRANCH 11 12 ATOM 12 C LIG 1 -1.550 0.066 1.945 0.00 0.00 +0.314 C BRANCH 12 13 ATOM 13 C LIG 1 -2.646 0.022 2.978 0.00 0.00 +0.362 C ATOM 14 O LIG 1 -2.468 -0.021 4.187 0.00 0.00 -0.246 OA BRANCH 13 15 ATOM 15 O LIG 1 -3.854 0.038 2.342 0.00 0.00 -0.442 OA ATOM 16 C LIG 1 -5.000 0.001 3.199 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 6 ENDMDL MODEL 1487 REMARK Name = DCSD001656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.586 0.234 2.798 0.00 0.00 +0.000 S ATOM 8 O LIG 1 -1.019 1.323 1.908 0.00 0.00 +0.000 OA ATOM 9 O LIG 1 -0.051 0.705 4.086 0.00 0.00 +0.000 OA ATOM 10 O LIG 1 -1.547 -0.871 2.927 0.00 0.00 -1.000 OA ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 N LIG 1 4.004 -2.206 -0.094 0.00 0.00 +0.000 N ATOM 12 H LIG 1 4.462 -2.983 0.340 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 4.445 -1.725 -1.365 0.00 0.00 +0.000 C ENDBRANCH 2 11 BRANCH 3 14 ATOM 14 N LIG 1 3.917 -2.249 2.751 0.00 0.00 +0.000 N ATOM 15 H LIG 1 4.711 -2.617 2.271 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 3.882 -2.207 3.749 0.00 0.00 +0.000 HD ENDBRANCH 3 14 TORSDOF 3 ENDMDL MODEL 1488 REMARK Name = DCSD001657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -2.139 0.377 0.024 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 -3.215 1.479 -0.052 0.00 0.00 +0.383 C ATOM 3 O UNK 1 -4.016 1.399 -1.025 0.00 0.00 -0.244 OA ATOM 4 O UNK 1 -3.191 2.325 0.888 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N UNK 1 -2.314 -0.493 1.169 0.00 0.00 -0.120 NA ATOM 6 H UNK 1 -3.241 -0.646 1.519 0.00 0.00 +0.000 HD ATOM 7 H UNK 1 -1.549 -1.075 1.454 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 -0.686 0.848 -0.094 0.00 0.00 +0.088 C BRANCH 8 9 ATOM 9 S UNK 1 -0.317 1.685 -1.671 0.00 0.00 -0.137 S BRANCH 9 10 ATOM 10 C UNK 1 -0.179 0.215 -2.712 0.00 0.00 +0.075 C BRANCH 10 11 ATOM 11 C UNK 1 0.222 0.552 -4.142 0.00 0.00 +0.106 C ATOM 12 CL UNK 1 -0.986 1.579 -4.954 0.00 0.00 -0.113 Cl ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 6 ENDMDL MODEL 1489 REMARK Name = DCSD001658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.014 0.779 0.467 0.00 0.00 +0.072 C ATOM 2 N LIG 1 0.920 -0.435 0.862 0.00 0.00 -0.327 N ATOM 3 C LIG 1 1.840 -1.144 1.757 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -0.336 -1.032 0.327 0.00 0.00 +0.055 C ATOM 5 C LIG 1 -0.894 0.146 -0.425 0.00 0.00 +0.089 C ATOM 6 C LIG 1 -0.105 1.226 -0.367 0.00 0.00 +0.003 C ATOM 7 C LIG 1 -0.206 2.594 -0.915 0.00 0.00 +0.033 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -2.221 0.090 -1.143 0.00 0.00 +0.389 C ATOM 9 O LIG 1 -3.217 -0.186 -0.414 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 -2.174 0.326 -2.385 0.00 0.00 -0.240 OA ENDBRANCH 5 8 BRANCH 4 11 ATOM 11 C LIG 1 -0.013 -2.224 -0.562 0.00 0.00 +0.158 C BRANCH 11 12 ATOM 12 C LIG 1 -1.216 -3.069 -0.981 0.00 0.00 +0.371 C ATOM 13 O LIG 1 -1.099 -3.596 -2.125 0.00 0.00 -0.245 OA ATOM 14 O LIG 1 -2.171 -3.144 -0.160 0.00 0.00 -0.245 OA ENDBRANCH 11 12 ENDBRANCH 4 11 TORSDOF 3 ENDMDL MODEL 1490 REMARK Name = DCSD001659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.196 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.079 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.889 -2.232 2.705 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 4.561 -2.584 2.100 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 C LIG 1 -0.361 0.113 2.658 0.00 0.00 +0.341 C ATOM 10 O LIG 1 -0.482 0.141 3.890 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -1.272 0.645 1.787 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 -2.428 1.266 2.361 0.00 0.00 +0.209 C ATOM 13 C LIG 1 -3.310 1.789 1.247 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 5 9 TORSDOF 4 ENDMDL MODEL 1491 REMARK Name = DCSD001660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.234 C ATOM 8 O LIG 1 4.992 -2.769 0.486 0.00 0.00 -0.283 OA ENDBRANCH 2 7 BRANCH 5 9 ATOM 9 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.287 OA ATOM 10 H LIG 1 -0.923 0.445 1.978 0.00 0.00 +0.000 HD ENDBRANCH 5 9 TORSDOF 2 ENDMDL MODEL 1492 REMARK Name = DCSD001661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 -0.003 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 -0.006 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 -0.003 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 -0.000 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 -0.000 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.383 -1.956 -1.226 0.00 0.00 +0.121 C ATOM 12 CL LIG 1 5.013 -0.990 0.123 0.00 0.00 -0.108 Cl ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 1493 REMARK Name = DCSD001662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.023 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.135 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.743 -1.090 4.037 0.00 0.00 -0.472 OA ATOM 8 C LIG 1 0.604 -0.481 4.643 0.00 0.00 +0.253 C ENDBRANCH 4 7 BRANCH 3 9 ATOM 9 C LIG 1 3.996 -2.292 2.757 0.00 0.00 +0.143 C BRANCH 9 10 ATOM 10 C LIG 1 3.685 -3.772 2.976 0.00 0.00 +0.369 C ATOM 11 O LIG 1 3.570 -4.124 4.184 0.00 0.00 -0.245 OA ATOM 12 O LIG 1 3.572 -4.459 1.921 0.00 0.00 -0.245 OA ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 3 ENDMDL MODEL 1494 REMARK Name = DCSD001663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.127 -0.092 -0.173 0.00 0.00 -0.174 N ATOM 2 H LIG 1 0.967 0.374 -0.502 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.939 0.658 0.294 0.00 0.00 +0.267 C ATOM 4 O LIG 1 -2.000 0.208 0.714 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.655 2.119 0.232 0.00 0.00 +0.059 C ATOM 6 C LIG 1 -1.579 2.998 0.646 0.00 0.00 +0.005 C BRANCH 6 7 ATOM 7 C LIG 1 -1.404 4.461 0.638 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.209 5.264 1.447 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.043 6.649 1.440 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.073 7.231 0.624 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.268 6.428 -0.184 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.433 5.043 -0.177 0.00 0.00 +0.000 A ENDBRANCH 6 7 ENDBRANCH 3 5 BRANCH 1 13 ATOM 13 C LIG 1 0.125 -1.556 -0.229 0.00 0.00 +0.249 C BRANCH 13 14 ATOM 14 C LIG 1 1.024 -2.083 -1.374 0.00 0.00 +0.238 C ATOM 15 CL LIG 1 0.943 -3.878 -1.455 0.00 0.00 -0.079 Cl ATOM 16 CL LIG 1 2.739 -1.605 -1.145 0.00 0.00 -0.079 Cl ATOM 17 CL LIG 1 0.471 -1.450 -2.963 0.00 0.00 -0.079 Cl ENDBRANCH 13 14 BRANCH 13 20 ATOM 18 C LIG 1 -0.137 -2.760 1.660 0.00 0.00 +0.038 C ATOM 19 S LIG 1 -1.142 -3.673 2.491 0.00 0.00 +0.020 S ATOM 20 N LIG 1 0.620 -2.089 1.062 0.00 0.00 -0.198 NA ENDBRANCH 13 20 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 1495 REMARK Name = DCSD001664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PHE A 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N PHE A 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H PHE A 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C PHE A 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT PHE A 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O PHE A 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB PHE A 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 18 ATOM 15 CZ PHE A 1 -7.229 1.664 7.856 0.00 0.00 +0.000 A ATOM 16 CE2 PHE A 1 -7.267 0.613 6.940 0.00 0.00 -0.000 A ATOM 17 CD2 PHE A 1 -6.078 0.072 6.450 0.00 0.00 -0.004 A ATOM 18 CG PHE A 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 19 CD1 PHE A 1 -4.814 1.632 7.793 0.00 0.00 -0.004 A ATOM 20 CE1 PHE A 1 -6.003 2.174 8.283 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 1496 REMARK Name = DCSD001665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.219 -8.262 2.890 0.00 0.00 +0.003 A ATOM 2 C LIG 1 3.982 -9.157 3.641 0.00 0.00 +0.036 A ATOM 3 C LIG 1 4.620 -8.725 4.804 0.00 0.00 +0.003 A ATOM 4 C LIG 1 4.494 -7.398 5.216 0.00 0.00 -0.004 A ATOM 5 C LIG 1 3.731 -6.503 4.465 0.00 0.00 -0.022 A ATOM 6 C LIG 1 3.094 -6.936 3.303 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.114 -10.540 3.212 0.00 0.00 +0.189 C ATOM 8 O LIG 1 4.796 -11.346 3.878 0.00 0.00 -0.290 OA BRANCH 7 9 ATOM 9 C LIG 1 3.410 -11.003 1.932 0.00 0.00 +0.164 C ATOM 10 CL LIG 1 3.683 -12.730 1.622 0.00 0.00 -0.105 Cl ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 11 ATOM 11 C LIG 1 3.596 -5.069 4.910 0.00 0.00 +0.026 C BRANCH 11 12 ATOM 12 C LIG 1 4.698 -4.189 4.315 0.00 0.00 +0.005 C BRANCH 12 13 ATOM 13 C LIG 1 4.655 -2.741 4.812 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 5.769 -1.825 4.294 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C LIG 1 5.627 -0.372 4.754 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 6.711 0.513 4.136 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 6.592 1.958 4.619 0.00 0.00 +0.000 C ATOM 18 C LIG 1 7.689 2.833 4.034 0.00 0.00 +0.000 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 9 ENDMDL MODEL 1497 REMARK Name = DCSD001666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.003 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.021 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.099 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.322 0.875 1.060 0.00 0.00 +0.007 C ATOM 8 C LIG 1 2.392 1.183 -0.255 0.00 0.00 +0.086 C BRANCH 8 9 ATOM 9 C LIG 1 3.418 2.184 -0.808 0.00 0.00 +0.388 C ATOM 10 O LIG 1 3.400 2.399 -2.052 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 4.177 2.683 0.075 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 2 7 TORSDOF 2 ENDMDL MODEL 1498 REMARK Name = DCSD001667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.769 -0.699 1.815 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.408 -1.413 0.510 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 0.872 -2.237 0.669 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 1.277 -2.986 -0.604 0.00 0.00 +0.003 C BRANCH 4 5 ATOM 5 C LIG 1 2.545 -3.829 -0.437 0.00 0.00 +0.035 C BRANCH 5 6 ATOM 6 C LIG 1 2.902 -4.587 -1.710 0.00 0.00 +0.182 C BRANCH 6 7 ATOM 7 O LIG 1 4.092 -5.337 -1.510 0.00 0.00 -0.220 OA ATOM 8 H LIG 1 4.277 -5.799 -2.344 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 -2.025 0.172 1.707 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 -2.468 0.869 2.997 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 -3.675 1.792 2.808 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 -4.055 2.479 4.123 0.00 0.00 +0.003 C BRANCH 12 13 ATOM 13 C LIG 1 -5.265 3.404 3.995 0.00 0.00 +0.035 C BRANCH 13 14 ATOM 14 C LIG 1 -5.600 4.155 5.278 0.00 0.00 +0.182 C BRANCH 14 15 ATOM 15 O LIG 1 -6.721 5.003 5.057 0.00 0.00 -0.220 OA ATOM 16 H LIG 1 -6.896 5.458 5.896 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 13 ENDMDL MODEL 1499 REMARK Name = DCSD001668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.148 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.075 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.424 OA BRANCH 10 11 ATOM 11 C LIG 1 -1.351 -0.810 2.853 0.00 0.00 +0.322 C ATOM 12 O LIG 1 -1.389 -1.989 2.525 0.00 0.00 -0.250 OA ATOM 13 C LIG 1 -2.457 -0.102 3.578 0.00 0.00 +0.122 C ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 1500 REMARK Name = DCSD001669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.234 0.899 -0.518 0.00 0.00 +0.065 C ATOM 2 C LIG 1 1.393 0.148 0.008 0.00 0.00 +0.143 C ATOM 3 C LIG 1 0.691 -1.009 0.647 0.00 0.00 +0.328 C ATOM 4 O LIG 1 -0.661 -0.911 0.496 0.00 0.00 -0.389 OA ATOM 5 O LIG 1 1.251 -1.926 1.230 0.00 0.00 -0.249 OA ATOM 6 C LIG 1 0.256 2.047 -1.199 0.00 0.00 +0.003 C ATOM 7 C LIG 1 -1.015 0.205 -0.191 0.00 0.00 +0.344 C ATOM 8 O LIG 1 -2.149 0.546 -0.473 0.00 0.00 -0.245 OA ENDROOT TORSDOF 0 ENDMDL MODEL 1501 REMARK Name = DCSD001670 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.498 -1.167 7.897 0.00 0.00 -0.001 A ATOM 2 C LIG 1 -3.632 -1.087 6.806 0.00 0.00 -0.020 A ATOM 3 C LIG 1 -2.360 -1.654 6.882 0.00 0.00 -0.001 A ATOM 4 C LIG 1 -1.954 -2.302 8.049 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -2.820 -2.382 9.140 0.00 0.00 +0.139 A ATOM 6 C LIG 1 -4.091 -1.815 9.064 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -4.072 -0.385 5.543 0.00 0.00 +0.051 C BRANCH 7 8 ATOM 8 CA LIG 1 -4.761 -1.324 4.541 0.00 0.00 +0.136 C BRANCH 8 9 ATOM 9 N LIG 1 -6.117 -1.606 4.954 0.00 0.00 -0.167 N ATOM 10 H LIG 1 -6.761 -0.826 5.048 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -6.586 -2.873 5.227 0.00 0.00 +0.421 C ATOM 12 O LIG 1 -5.933 -3.909 5.159 0.00 0.00 -0.225 OA BRANCH 11 13 ATOM 13 O LIG 1 -7.904 -2.812 5.591 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 -8.525 -4.059 5.905 0.00 0.00 +0.138 C ATOM 15 C LIG 1 -8.466 -4.956 4.670 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -9.974 -3.767 6.288 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -7.777 -4.694 7.076 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 8 9 BRANCH 8 18 ATOM 18 C LIG 1 -4.759 -0.710 3.139 0.00 0.00 +0.204 C BRANCH 18 19 ATOM 19 O LIG 1 -5.372 -1.613 2.226 0.00 0.00 -0.218 OA ATOM 20 H LIG 1 -5.349 -1.186 1.355 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 8 18 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 21 ATOM 21 O LIG 1 -2.423 -3.013 10.278 0.00 0.00 -0.471 OA BRANCH 21 22 ATOM 22 C LIG 1 -3.357 -3.057 11.356 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 C LIG 1 -2.728 -3.760 12.522 0.00 0.00 +0.021 A ATOM 24 C LIG 1 -2.288 -3.026 13.624 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.703 -3.680 14.709 0.00 0.00 +0.037 A ATOM 26 C LIG 1 -1.558 -5.067 14.691 0.00 0.00 +0.139 A ATOM 27 C LIG 1 -1.997 -5.801 13.589 0.00 0.00 +0.037 A ATOM 28 C LIG 1 -2.582 -5.147 12.505 0.00 0.00 +0.002 A BRANCH 26 29 ATOM 29 O LIG 1 -0.988 -5.705 15.750 0.00 0.00 -0.471 OA ATOM 30 C LIG 1 -0.561 -4.895 16.844 0.00 0.00 +0.253 C ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 5 21 TORSDOF 11 ENDMDL MODEL 1502 REMARK Name = DCSD001671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.128 N ATOM 8 H LIG 1 -0.323 0.116 3.636 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -1.039 0.560 2.110 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.341 C ATOM 11 O LIG 1 4.167 -2.256 -1.326 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 4.958 -2.759 0.777 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 6.115 -3.377 0.204 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 1503 REMARK Name = DCSD001672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.635 -0.255 0.857 0.00 0.00 +0.267 C ATOM 2 O LIG 1 1.812 -0.548 0.675 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -0.251 0.168 -0.120 0.00 0.00 -0.168 N ATOM 4 H LIG 1 -1.205 0.383 0.152 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 0.702 -0.709 3.265 0.00 0.00 +0.005 C ATOM 6 C LIG 1 -0.010 -0.318 2.199 0.00 0.00 +0.059 C BRANCH 5 10 ATOM 7 C LIG 1 -0.826 -0.974 7.237 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.550 -0.892 7.023 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.050 -0.805 5.723 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.174 -0.800 4.638 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -1.202 -0.882 4.852 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.702 -0.969 6.152 0.00 0.00 +0.000 A ENDBRANCH 5 10 ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 0.123 0.319 -1.520 0.00 0.00 +0.289 C BRANCH 13 14 ATOM 14 C LIG 1 -1.077 0.178 -2.471 0.00 0.00 +0.245 C ATOM 15 CL LIG 1 -0.546 0.410 -4.170 0.00 0.00 -0.078 Cl ATOM 16 CL LIG 1 -1.789 -1.464 -2.336 0.00 0.00 -0.078 Cl ATOM 17 CL LIG 1 -2.351 1.385 -2.106 0.00 0.00 -0.078 Cl ENDBRANCH 13 14 BRANCH 13 18 ATOM 18 O LIG 1 0.728 1.600 -1.671 0.00 0.00 -0.195 OA ATOM 19 H LIG 1 1.475 1.632 -1.049 0.00 0.00 +0.000 HD ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 1504 REMARK Name = DCSD001673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.075 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.287 OA ATOM 11 H LIG 1 -0.175 -0.018 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 1505 REMARK Name = DCSD001674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 CL LIG 1 -0.595 0.239 2.743 0.00 0.00 +0.000 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 2 8 ATOM 8 S LIG 1 4.272 -2.345 -0.235 0.00 0.00 +0.000 S ATOM 9 O LIG 1 3.693 -2.803 -1.508 0.00 0.00 +0.000 OA ATOM 10 O LIG 1 4.747 -3.443 0.623 0.00 0.00 +0.000 OA ATOM 11 O LIG 1 5.232 -1.238 -0.362 0.00 0.00 -1.000 OA ENDBRANCH 2 8 BRANCH 4 12 ATOM 12 N LIG 1 1.793 -1.117 4.099 0.00 0.00 +1.000 N ATOM 13 O LIG 1 1.259 -2.094 4.674 0.00 0.00 +0.000 OA ATOM 14 O LIG 1 2.321 -0.174 4.732 0.00 0.00 -1.000 OA ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 1506 REMARK Name = DCSD001675 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.002 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.059 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.286 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.075 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.736 -1.087 4.096 0.00 0.00 +0.081 N ATOM 8 O LIG 1 2.238 -0.129 4.731 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 1.180 -2.052 4.672 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 3 10 ATOM 10 C LIG 1 4.005 -2.296 2.744 0.00 0.00 +0.146 C BRANCH 10 11 ATOM 11 C LIG 1 3.696 -3.776 2.957 0.00 0.00 +0.369 C ATOM 12 O LIG 1 3.594 -4.135 4.164 0.00 0.00 -0.245 OA ATOM 13 O LIG 1 3.572 -4.457 1.900 0.00 0.00 -0.245 OA ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 3 ENDMDL MODEL 1507 REMARK Name = DCSD001676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.077 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.296 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.151 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.306 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.127 A ATOM 6 CL LIG 1 -0.594 0.239 2.743 0.00 0.00 -0.076 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.024 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.018 -2.215 -0.078 0.00 0.00 +0.081 N ATOM 9 O LIG 1 4.940 -2.745 0.588 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 4.036 -2.185 -1.333 0.00 0.00 -0.576 OA ENDBRANCH 2 8 BRANCH 4 11 ATOM 11 N LIG 1 1.792 -1.119 4.099 0.00 0.00 +0.082 N ATOM 12 O LIG 1 1.258 -2.096 4.673 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 2.318 -0.175 4.733 0.00 0.00 -0.576 OA ENDBRANCH 4 11 TORSDOF 2 ENDMDL MODEL 1508 REMARK Name = DCSD001677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.039 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.092 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.039 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.100 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.295 0.846 1.078 0.00 0.00 -0.128 N ATOM 8 H LIG 1 3.148 1.053 1.556 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 2.116 1.200 0.160 0.00 0.00 +0.000 HD ENDBRANCH 2 7 TORSDOF 1 ENDMDL MODEL 1509 REMARK Name = DCSD001678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.512 -2.981 3.553 0.00 0.00 +0.235 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.342 -0.803 4.479 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -2.497 -1.849 3.569 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -3.567 -1.843 2.675 0.00 0.00 +0.002 A ATOM 5 C LIG 1 -4.483 -0.792 2.690 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -4.329 0.255 3.600 0.00 0.00 +0.139 A ATOM 7 C LIG 1 -3.259 0.249 4.494 0.00 0.00 +0.037 A BRANCH 6 8 ATOM 8 O LIG 1 -5.223 1.280 3.616 0.00 0.00 -0.471 OA ATOM 9 C LIG 1 -6.294 1.223 2.674 0.00 0.00 +0.253 C ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 O LIG 1 -0.298 -2.535 2.938 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 0.695 -3.461 2.852 0.00 0.00 +0.338 C ATOM 12 O LIG 1 0.635 -4.616 3.249 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 C LIG 1 1.889 -2.857 2.198 0.00 0.00 +0.065 C ATOM 14 C LIG 1 2.673 -3.688 1.494 0.00 0.00 +0.003 C BRANCH 13 15 ATOM 15 C LIG 1 2.203 -1.395 2.347 0.00 0.00 +0.147 C BRANCH 15 16 ATOM 16 C LIG 1 2.310 -1.045 3.828 0.00 0.00 +0.369 C ATOM 17 O LIG 1 1.445 -0.225 4.248 0.00 0.00 -0.245 OA ATOM 18 O LIG 1 3.236 -1.631 4.457 0.00 0.00 -0.245 OA ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 1510 REMARK Name = DCSD001679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ALA A 1 -1.846 1.081 -0.398 0.00 0.00 +0.194 C ATOM 2 CB ALA A 1 -0.590 0.353 -0.854 0.00 0.00 +0.033 C ENDROOT BRANCH 1 3 ATOM 3 C ALA A 1 -1.575 2.377 0.385 0.00 0.00 +0.382 C ATOM 4 OXT ALA A 1 -2.058 3.419 -0.147 0.00 0.00 -0.244 OA ATOM 5 O ALA A 1 -0.910 2.262 1.451 0.00 0.00 -0.244 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 N ALA A 1 -2.682 0.184 0.368 0.00 0.00 -0.121 NA ATOM 7 H1 ALA A 1 -3.373 0.573 0.983 0.00 0.00 +0.000 HD ATOM 8 H2 ALA A 1 -2.699 -0.790 0.123 0.00 0.00 +0.000 HD ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 1511 REMARK Name = DCSD001680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.392 0.300 0.276 0.00 0.00 +0.379 C ATOM 2 O LIG 1 1.243 0.951 0.878 0.00 0.00 -0.246 OA ATOM 3 N LIG 1 0.552 -1.024 -0.079 0.00 0.00 -0.067 N ATOM 4 H LIG 1 1.399 -1.535 0.143 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 -0.196 -1.497 -0.575 0.00 0.00 +0.000 HD ATOM 6 N LIG 1 -0.827 0.813 -0.116 0.00 0.00 -0.067 N ATOM 7 H LIG 1 -1.081 1.775 0.081 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -1.508 0.246 -0.610 0.00 0.00 +0.000 HD ENDROOT TORSDOF 0 ENDMDL MODEL 1512 REMARK Name = DCSD001681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.090 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.037 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.105 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.082 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.019 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.011 -2.211 -0.073 0.00 0.00 -0.128 N ATOM 8 H LIG 1 4.724 -2.675 0.453 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.007 -2.230 -1.073 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 1.776 -1.111 4.088 0.00 0.00 -0.127 N ATOM 11 H LIG 1 0.982 -0.743 4.569 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.508 -1.585 4.575 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 5 13 ATOM 13 N LIG 1 -0.338 0.102 2.617 0.00 0.00 -0.234 N ATOM 14 H LIG 1 -0.167 0.489 3.525 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -1.646 0.158 2.044 0.00 0.00 +0.136 C ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 1513 REMARK Name = DCSD001682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.270 -0.208 4.841 0.00 0.00 +0.362 C ATOM 2 O LIG 1 -5.415 0.136 5.120 0.00 0.00 -0.246 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -3.913 -1.405 4.299 0.00 0.00 -0.335 OA BRANCH 3 6 ATOM 4 C LIG 1 -5.713 -2.225 2.906 0.00 0.00 +0.264 C ATOM 5 O LIG 1 -5.502 -1.549 1.911 0.00 0.00 -0.272 OA ATOM 6 N LIG 1 -5.027 -2.245 4.079 0.00 0.00 -0.062 N ATOM 7 C LIG 1 -5.421 -3.162 5.001 0.00 0.00 +0.264 C ATOM 8 O LIG 1 -4.920 -3.416 6.085 0.00 0.00 -0.272 OA ATOM 9 C LIG 1 -6.645 -3.833 4.439 0.00 0.00 +0.098 C ATOM 10 C LIG 1 -6.838 -3.213 3.054 0.00 0.00 +0.098 C ENDBRANCH 3 6 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.230 C BRANCH 11 12 ATOM 12 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.157 N ATOM 13 H LIG 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 15 O LIG 1 -1.798 0.854 2.478 0.00 0.00 -0.225 OA BRANCH 14 16 ATOM 16 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 16 17 ATOM 17 C LIG 1 0.562 -0.396 2.073 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -0.346 -1.018 1.014 0.00 0.00 +0.044 C ATOM 19 C LIG 1 1.855 -1.197 2.208 0.00 0.00 +0.044 C ATOM 20 C LIG 1 0.867 1.064 1.740 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 1514 REMARK Name = DCSD001683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.057 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.284 C ATOM 8 O LIG 1 2.672 -1.609 4.798 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 0.657 -0.515 4.752 0.00 0.00 -0.084 N ATOM 10 H LIG 1 0.568 -0.498 5.763 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -0.070 -0.095 4.184 0.00 0.00 +0.000 HD ENDBRANCH 4 7 TORSDOF 1 ENDMDL MODEL 1515 REMARK Name = DCSD001685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.106 -0.415 -0.624 0.00 0.00 +0.418 C ATOM 2 O LIG 1 1.030 -0.218 -1.390 0.00 0.00 -0.237 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -0.869 -1.343 -0.693 0.00 0.00 -0.437 OA ATOM 4 C LIG 1 -0.803 -2.216 -1.826 0.00 0.00 +0.256 C ENDBRANCH 1 3 BRANCH 1 5 ATOM 5 C LIG 1 -0.108 0.417 0.622 0.00 0.00 +0.418 C ATOM 6 O LIG 1 -1.032 0.220 1.388 0.00 0.00 -0.237 OA BRANCH 5 7 ATOM 7 O LIG 1 0.868 1.345 0.692 0.00 0.00 -0.437 OA ATOM 8 C LIG 1 0.802 2.216 1.825 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 TORSDOF 3 ENDMDL MODEL 1516 REMARK Name = DCSD001686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.787 1.174 -1.669 0.00 0.00 +0.104 C ATOM 2 C LIG 1 -0.563 1.857 -1.928 0.00 0.00 +0.012 C ATOM 3 C LIG 1 0.823 0.694 -0.206 0.00 0.00 +0.012 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 1.983 2.166 -1.741 0.00 0.00 +0.364 C ATOM 5 O LIG 1 3.097 1.663 -2.064 0.00 0.00 -0.246 OA ATOM 6 O LIG 1 1.709 3.373 -1.479 0.00 0.00 -0.246 OA ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C LIG 1 0.969 -0.038 -2.600 0.00 0.00 +0.125 C BRANCH 7 8 ATOM 8 C LIG 1 1.119 0.184 -4.113 0.00 0.00 +0.365 C ATOM 9 O LIG 1 1.151 1.402 -4.454 0.00 0.00 -0.246 OA ATOM 10 O LIG 1 1.181 -0.848 -4.835 0.00 0.00 -0.246 OA ENDBRANCH 7 8 ENDBRANCH 1 7 TORSDOF 3 ENDMDL MODEL 1517 REMARK Name = DCSD001687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.043 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.196 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.043 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 -0.696 0.294 2.868 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 3.973 -2.191 -0.049 0.00 0.00 -0.287 OA ATOM 9 H LIG 1 4.608 -2.561 0.585 0.00 0.00 +0.000 HD ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1518 REMARK Name = DCSD001688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.011 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 -0.174 -0.017 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.209 C BRANCH 9 10 ATOM 10 O LIG 1 3.673 -3.484 -0.678 0.00 0.00 -0.215 OA ATOM 11 H LIG 1 4.449 -3.847 -1.135 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 1519 REMARK Name = DCSD001689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.062 0.238 0.093 0.00 0.00 +0.176 C ATOM 2 S LIG 1 1.275 1.269 1.523 0.00 0.00 -0.006 S ATOM 3 O LIG 1 0.611 2.532 1.263 0.00 0.00 -0.173 OA ATOM 4 O LIG 1 0.947 0.479 2.693 0.00 0.00 -0.173 OA ATOM 5 C LIG 1 3.025 1.569 1.542 0.00 0.00 +0.176 C ENDROOT TORSDOF 0 ENDMDL MODEL 1520 REMARK Name = DCSD001690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.136 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.021 A ENDROOT BRANCH 6 8 ATOM 8 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.141 S ATOM 9 O LIG 1 -1.018 1.324 1.909 0.00 0.00 -0.140 OA ATOM 10 O LIG 1 -0.049 0.706 4.086 0.00 0.00 -0.140 OA ATOM 11 O LIG 1 -1.547 -0.869 2.927 0.00 0.00 -0.043 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 1521 REMARK Name = DCSD001691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA CYS A 1 -2.139 0.377 0.024 0.00 0.00 +0.206 C ENDROOT BRANCH 1 2 ATOM 2 C CYS A 1 -2.574 -0.722 -0.967 0.00 0.00 +0.383 C ATOM 3 OXT CYS A 1 -2.925 -1.821 -0.450 0.00 0.00 -0.244 OA ATOM 4 O CYS A 1 -2.560 -0.388 -2.186 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N CYS A 1 -3.052 1.500 0.045 0.00 0.00 -0.120 NA ATOM 6 H1 CYS A 1 -4.021 1.336 -0.157 0.00 0.00 +0.000 HD ATOM 7 H2 CYS A 1 -2.746 2.362 0.454 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB CYS A 1 -0.686 0.848 -0.094 0.00 0.00 +0.099 C BRANCH 8 9 ATOM 9 SG CYS A 1 0.535 -0.476 0.186 0.00 0.00 -0.080 S ATOM 10 HG CYS A 1 1.614 0.297 0.006 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1522 REMARK Name = DCSD001692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.667 -1.303 4.706 0.00 0.00 -0.157 N ATOM 2 H LIG 1 -1.292 -0.624 5.361 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.112 -1.368 3.445 0.00 0.00 +0.421 C ATOM 4 O LIG 1 -1.456 -2.132 2.549 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.753 -2.148 5.148 0.00 0.00 +0.232 C BRANCH 5 6 ATOM 6 C LIG 1 -3.042 -1.740 6.583 0.00 0.00 +0.387 C ATOM 7 O LIG 1 -2.921 -2.662 7.438 0.00 0.00 -0.244 OA ATOM 8 O LIG 1 -3.377 -0.532 6.742 0.00 0.00 -0.244 OA ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 9 ATOM 9 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 9 10 ATOM 10 C LIG 1 0.561 -0.399 2.072 0.00 0.00 +0.138 C ATOM 11 C LIG 1 1.204 -1.760 1.812 0.00 0.00 +0.044 C ATOM 12 C LIG 1 1.627 0.691 2.157 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -0.465 -0.065 0.989 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 4 ENDMDL MODEL 1523 REMARK Name = DCSD001693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.919 0.640 -3.918 0.00 0.00 +0.219 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.461 0.260 -4.083 0.00 0.00 -0.118 NA ATOM 3 H LIG 1 -0.684 -0.705 -4.263 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -1.182 0.910 -3.818 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.129 2.134 -4.125 0.00 0.00 +0.337 C ATOM 6 O LIG 1 0.226 2.886 -4.479 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 2.415 2.512 -3.881 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 2.699 3.904 -4.062 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 1.821 -0.174 -4.839 0.00 0.00 +0.172 C BRANCH 9 10 ATOM 10 O LIG 1 3.135 -0.251 -4.296 0.00 0.00 -0.356 OA BRANCH 10 11 ATOM 11 C LIG 1 4.000 -1.005 -5.133 0.00 0.00 +0.093 C ATOM 12 C LIG 1 3.445 -2.423 -5.255 0.00 0.00 +0.030 C ATOM 13 C LIG 1 5.378 -1.023 -4.473 0.00 0.00 +0.030 C ATOM 14 C LIG 1 4.067 -0.326 -6.500 0.00 0.00 +0.030 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 6 ENDMDL MODEL 1524 REMARK Name = DCSD001694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.205 0.363 0.655 0.00 0.00 +0.236 C ATOM 2 CL LIG 1 -1.216 1.823 0.325 0.00 0.00 -0.079 Cl ATOM 3 CL LIG 1 1.233 0.918 1.595 0.00 0.00 -0.079 Cl ATOM 4 CL LIG 1 -1.167 -0.709 1.744 0.00 0.00 -0.079 Cl ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.206 -0.363 -0.655 0.00 0.00 +0.236 C ATOM 6 CL LIG 1 1.167 0.709 -1.744 0.00 0.00 -0.079 Cl ATOM 7 CL LIG 1 1.216 -1.823 -0.325 0.00 0.00 -0.079 Cl ATOM 8 CL LIG 1 -1.233 -0.918 -1.595 0.00 0.00 -0.079 Cl ENDBRANCH 1 5 TORSDOF 1 ENDMDL MODEL 1525 REMARK Name = DCSD001696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.050 -2.164 -6.989 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.062 -3.540 -6.750 0.00 0.00 +0.080 A ATOM 3 CL LIG 1 -0.037 -4.652 -8.055 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 0.157 -4.000 -5.431 0.00 0.00 +0.112 A ATOM 5 N LIG 1 0.240 -3.201 -4.339 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 0.223 -1.896 -4.634 0.00 0.00 +0.184 A ATOM 7 N LIG 1 0.291 -0.848 -3.774 0.00 0.00 -0.236 N ATOM 8 C LIG 1 0.240 0.416 -4.632 0.00 0.00 +0.424 A ATOM 9 O LIG 1 0.137 0.063 -5.964 0.00 0.00 -0.405 OA ATOM 10 O LIG 1 0.288 1.523 -4.130 0.00 0.00 -0.223 OA ATOM 11 C LIG 1 0.134 -1.329 -5.896 0.00 0.00 +0.185 A ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.408 -0.924 -2.317 0.00 0.00 +0.183 C BRANCH 12 13 ATOM 13 S LIG 1 -0.946 -0.215 -1.350 0.00 0.00 -0.005 S BRANCH 13 14 ATOM 14 P LIG 1 -2.657 -1.290 -1.928 0.00 0.00 +0.395 P ATOM 15 O LIG 1 -2.478 -2.755 -1.624 0.00 0.00 -0.246 OA BRANCH 14 16 ATOM 16 O LIG 1 -3.984 -0.687 -1.208 0.00 0.00 -0.284 OA ATOM 17 C LIG 1 -4.324 0.678 -1.374 0.00 0.00 +0.185 C ENDBRANCH 14 16 BRANCH 14 18 ATOM 18 O LIG 1 -2.949 -1.021 -3.505 0.00 0.00 -0.284 OA ATOM 19 C LIG 1 -3.803 -1.912 -4.202 0.00 0.00 +0.185 C ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 7 12 TORSDOF 5 ENDMDL MODEL 1526 REMARK Name = DCSD001697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -8.448 3.171 2.610 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -8.781 1.785 2.051 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -8.185 1.596 0.654 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -8.492 0.228 0.038 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 -7.974 0.002 -1.386 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 -8.384 -1.348 -1.979 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 -7.860 -1.506 -3.409 0.00 0.00 +0.000 C BRANCH 7 8 ATOM 8 C LIG 1 -8.264 -2.832 -4.061 0.00 0.00 +0.000 C BRANCH 8 9 ATOM 9 C LIG 1 -7.718 -2.998 -5.482 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 -8.112 -4.329 -6.130 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 -7.545 -4.509 -7.541 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 -8.028 -5.820 -8.166 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 -7.473 -6.063 -9.571 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -7.970 -7.353 -10.206 0.00 0.00 +0.000 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 -9.046 3.429 3.996 0.00 0.00 +0.001 C BRANCH 15 16 ATOM 16 C LIG 1 -8.654 4.786 4.585 0.00 0.00 +0.012 C BRANCH 16 17 ATOM 17 C LIG 1 -9.217 4.961 5.995 0.00 0.00 +0.110 C BRANCH 17 18 ATOM 18 C LIG 1 -8.804 6.279 6.610 0.00 0.00 +0.317 C ATOM 19 O LIG 1 -8.118 7.130 6.060 0.00 0.00 -0.250 OA BRANCH 18 20 ATOM 20 O LIG 1 -9.322 6.359 7.872 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 -9.016 7.561 8.587 0.00 0.00 +0.244 C BRANCH 21 22 ATOM 22 C LIG 1 -9.654 7.515 9.971 0.00 0.00 +0.228 C BRANCH 22 23 ATOM 23 O LIG 1 -11.072 7.423 9.820 0.00 0.00 -0.216 OA ATOM 24 H LIG 1 -11.347 8.222 9.346 0.00 0.00 +0.000 HD ENDBRANCH 22 23 BRANCH 22 25 ATOM 25 C LIG 1 -9.347 8.776 10.768 0.00 0.00 +0.219 C BRANCH 25 26 ATOM 26 O LIG 1 -9.989 8.689 12.036 0.00 0.00 -0.217 OA ATOM 27 H LIG 1 -9.772 9.505 12.513 0.00 0.00 +0.000 HD ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 22 ENDMDL MODEL 1527 REMARK Name = DCSD001698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.506 -0.917 7.103 0.00 0.00 -0.444 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.612 -0.501 7.792 0.00 0.00 +0.317 C ATOM 3 O LIG 1 -2.770 0.598 8.306 0.00 0.00 -0.250 OA BRANCH 2 4 ATOM 4 C LIG 1 -3.631 -1.600 7.833 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -3.570 -2.654 8.900 0.00 0.00 +0.015 C ATOM 6 C LIG 1 -2.432 -2.590 9.864 0.00 0.00 +0.001 C ATOM 7 C LIG 1 -3.986 -4.047 8.569 0.00 0.00 +0.001 C ATOM 8 C LIG 1 -4.642 -1.605 8.941 0.00 0.00 +0.034 C BRANCH 8 9 ATOM 9 C LIG 1 -6.020 -1.948 8.624 0.00 0.00 -0.011 C ATOM 10 C LIG 1 -6.962 -2.429 9.453 0.00 0.00 +0.125 C ATOM 11 CL LIG 1 -6.623 -2.723 11.127 0.00 0.00 -0.079 Cl BRANCH 10 12 ATOM 12 C LIG 1 -8.358 -2.753 9.039 0.00 0.00 +0.428 C ATOM 13 F LIG 1 -9.030 -1.682 8.543 0.00 0.00 -0.165 F ATOM 14 F LIG 1 -8.389 -3.707 8.072 0.00 0.00 -0.165 F ATOM 15 F LIG 1 -9.096 -3.223 10.078 0.00 0.00 -0.165 F ENDBRANCH 10 12 ENDBRANCH 8 9 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 -0.456 0.034 6.987 0.00 0.00 +0.235 C BRANCH 16 20 ATOM 17 C LIG 1 2.564 -2.059 6.048 0.00 0.00 -0.004 A ATOM 18 C LIG 1 1.520 -1.512 6.793 0.00 0.00 -0.022 A ATOM 19 C LIG 1 1.297 -1.929 8.213 0.00 0.00 +0.031 C ATOM 20 C LIG 1 0.672 -0.567 6.214 0.00 0.00 +0.017 A ATOM 21 C LIG 1 0.869 -0.170 4.892 0.00 0.00 -0.001 A ATOM 22 C LIG 1 1.913 -0.718 4.147 0.00 0.00 -0.000 A ATOM 23 C LIG 1 2.761 -1.662 4.726 0.00 0.00 -0.000 A BRANCH 17 27 ATOM 24 C LIG 1 5.184 -4.935 7.728 0.00 0.00 +0.000 A ATOM 25 C LIG 1 4.021 -5.347 7.077 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.159 -4.400 6.524 0.00 0.00 +0.000 A ATOM 27 C LIG 1 3.459 -3.041 6.622 0.00 0.00 -0.000 A ATOM 28 C LIG 1 4.622 -2.629 7.273 0.00 0.00 +0.000 A ATOM 29 C LIG 1 5.484 -3.576 7.826 0.00 0.00 +0.000 A ENDBRANCH 17 27 ENDBRANCH 16 20 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 1528 REMARK Name = DCSD001699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.875 0.600 -3.934 0.00 0.00 +0.231 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.296 1.222 -4.637 0.00 0.00 +0.043 A ATOM 3 C LIG 1 1.220 0.442 -5.314 0.00 0.00 +0.100 A ATOM 4 N LIG 1 2.296 0.938 -5.966 0.00 0.00 -0.233 NA ATOM 5 C LIG 1 2.450 2.281 -5.935 0.00 0.00 +0.138 A ATOM 6 CL LIG 1 3.826 2.867 -6.774 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 1.583 3.147 -5.287 0.00 0.00 +0.031 A ATOM 8 C LIG 1 0.489 2.599 -4.628 0.00 0.00 +0.004 A ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 N LIG 1 -0.694 0.575 -2.484 0.00 0.00 -0.186 N ATOM 10 C LIG 1 -1.311 1.675 -1.751 0.00 0.00 +0.254 C BRANCH 9 12 ATOM 11 N LIG 1 -0.040 -1.696 -2.390 0.00 0.00 +0.038 NA ATOM 12 C LIG 1 -0.043 -0.499 -1.859 0.00 0.00 +0.314 C ATOM 13 C LIG 1 0.634 -0.236 -0.514 0.00 0.00 +0.131 C BRANCH 11 14 ATOM 14 C LIG 1 0.546 -2.727 -1.767 0.00 0.00 +0.337 C ATOM 15 N LIG 1 1.047 -3.632 -1.240 0.00 0.00 -0.141 NA ENDBRANCH 11 14 ENDBRANCH 9 12 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1529 REMARK Name = DCSD001701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.389 0.129 2.675 0.00 0.00 +0.281 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 3 C LIG 1 1.240 0.096 0.779 0.00 0.00 +0.038 A ATOM 4 C LIG 1 2.319 -0.479 0.106 0.00 0.00 +0.145 A ATOM 5 C LIG 1 2.920 -1.632 0.608 0.00 0.00 +0.037 A ATOM 6 C LIG 1 2.443 -2.212 1.784 0.00 0.00 +0.003 A ATOM 7 C LIG 1 1.365 -1.638 2.457 0.00 0.00 +0.001 A BRANCH 4 8 ATOM 8 O LIG 1 2.784 0.087 -1.041 0.00 0.00 -0.454 OA BRANCH 8 9 ATOM 9 C LIG 1 2.949 1.462 -1.060 0.00 0.00 +0.145 A ATOM 10 C LIG 1 2.508 2.203 -2.156 0.00 0.00 +0.037 A ATOM 11 C LIG 1 2.676 3.587 -2.176 0.00 0.00 +0.003 A ATOM 12 C LIG 1 3.284 4.231 -1.099 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.725 3.491 -0.002 0.00 0.00 +0.003 A ATOM 14 C LIG 1 3.558 2.107 0.018 0.00 0.00 +0.037 A ENDBRANCH 8 9 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 -1.525 -0.803 2.827 0.00 0.00 +0.122 C ATOM 16 N LIG 1 -2.412 -1.543 2.939 0.00 0.00 -0.192 NA ENDBRANCH 1 15 BRANCH 1 17 ATOM 17 O LIG 1 0.028 0.584 3.969 0.00 0.00 -0.432 OA BRANCH 17 18 ATOM 18 C LIG 1 0.501 1.861 4.013 0.00 0.00 +0.318 C ATOM 19 O LIG 1 0.599 2.635 3.071 0.00 0.00 -0.250 OA BRANCH 18 20 ATOM 20 C LIG 1 0.897 2.198 5.419 0.00 0.00 +0.103 C ATOM 21 C LIG 1 2.264 1.846 5.929 0.00 0.00 +0.015 C ATOM 22 C LIG 1 2.368 1.379 7.343 0.00 0.00 +0.001 C ATOM 23 C LIG 1 3.231 1.181 5.010 0.00 0.00 +0.001 C ATOM 24 C LIG 1 1.914 3.277 5.643 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 1.704 4.217 6.734 0.00 0.00 -0.011 C ATOM 26 C LIG 1 2.626 4.948 7.382 0.00 0.00 +0.125 C ATOM 27 CL LIG 1 4.306 4.854 6.964 0.00 0.00 -0.079 Cl BRANCH 26 28 ATOM 28 C LIG 1 2.319 5.892 8.495 0.00 0.00 +0.428 C ATOM 29 F LIG 1 1.467 6.886 8.132 0.00 0.00 -0.165 F ATOM 30 F LIG 1 1.742 5.259 9.549 0.00 0.00 -0.165 F ATOM 31 F LIG 1 3.439 6.499 8.967 0.00 0.00 -0.165 F ENDBRANCH 26 28 ENDBRANCH 24 25 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 1530 REMARK Name = DCSD001702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.174 C ATOM 8 O LIG 1 4.657 -3.201 0.394 0.00 0.00 -0.291 OA BRANCH 7 9 ATOM 9 C LIG 1 4.487 -1.665 -1.459 0.00 0.00 +0.081 C BRANCH 9 10 ATOM 10 C LIG 1 5.964 -1.877 -1.776 0.00 0.00 +0.122 C BRANCH 10 11 ATOM 11 C LIG 1 6.974 -1.251 -0.806 0.00 0.00 +0.365 C ATOM 12 O LIG 1 8.059 -1.894 -0.706 0.00 0.00 -0.246 OA ATOM 13 O LIG 1 6.621 -0.186 -0.231 0.00 0.00 -0.246 OA ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 -1.313 0.666 1.814 0.00 0.00 +0.253 C ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 1531 REMARK Name = DCSD001703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.144 1.495 4.558 0.00 0.00 -0.304 OA ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.568 3.809 4.148 0.00 0.00 +0.264 C ATOM 3 O LIG 1 0.359 3.682 4.026 0.00 0.00 -0.272 OA ATOM 4 N LIG 1 2.499 2.854 4.406 0.00 0.00 -0.059 N ATOM 5 C LIG 1 3.777 3.280 4.582 0.00 0.00 +0.264 C ATOM 6 O LIG 1 4.762 2.627 4.890 0.00 0.00 -0.272 OA ATOM 7 C LIG 1 3.776 4.759 4.305 0.00 0.00 +0.098 C ATOM 8 C LIG 1 2.315 5.109 4.018 0.00 0.00 +0.098 C ENDBRANCH 1 4 BRANCH 1 9 ATOM 9 C LIG 1 2.178 0.835 3.366 0.00 0.00 +0.534 C ATOM 10 O LIG 1 2.472 1.317 2.280 0.00 0.00 -0.201 OA BRANCH 9 11 ATOM 11 O LIG 1 1.825 -0.467 3.588 0.00 0.00 -0.420 OA BRANCH 11 12 ATOM 12 C LIG 1 1.808 -1.310 2.442 0.00 0.00 +0.172 C ATOM 13 C LIG 1 3.136 -2.038 2.300 0.00 0.00 +0.044 C ATOM 14 C LIG 1 3.059 -3.163 3.329 0.00 0.00 +0.004 C ATOM 15 C LIG 1 1.571 -3.445 3.539 0.00 0.00 +0.004 C ATOM 16 C LIG 1 0.818 -2.444 2.663 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1532 REMARK Name = DCSD001704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.218 C BRANCH 14 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.436 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.994 -6.616 -0.803 0.00 0.00 +0.405 C ATOM 17 CL LIG 1 -3.493 -6.048 -1.490 0.00 0.00 +0.002 Cl ATOM 18 O LIG 1 -1.445 -7.670 -1.113 0.00 0.00 -0.231 OA ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 3 ENDMDL MODEL 1533 REMARK Name = DCSD001705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.330 -0.519 0.387 0.00 0.00 +0.344 C ATOM 2 CL LIG 1 1.129 -1.773 1.321 0.00 0.00 +0.006 Cl ATOM 3 N LIG 1 0.614 -0.537 -0.949 0.00 0.00 -0.154 N ATOM 4 C LIG 1 -0.011 0.426 -1.897 0.00 0.00 -0.360 C ATOM 5 C LIG 1 1.516 -1.524 -1.578 0.00 0.00 -0.360 C ENDROOT BRANCH 1 6 ATOM 6 N LIG 1 -0.470 0.312 1.118 0.00 0.00 -0.243 N ATOM 7 C LIG 1 -1.203 -0.165 2.323 0.00 0.00 +0.119 C ATOM 8 C LIG 1 -0.717 1.725 0.765 0.00 0.00 +0.648 C ENDBRANCH 1 6 TORSDOF 1 ENDMDL MODEL 1534 REMARK Name = DCSD001706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.783 1.322 -0.066 0.00 0.00 +0.005 C ATOM 2 C LIG 1 0.640 1.992 -0.295 0.00 0.00 +0.044 C ATOM 3 C LIG 1 -0.710 1.333 -0.394 0.00 0.00 +0.216 C ATOM 4 C LIG 1 -0.593 -0.146 -0.169 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -1.541 -1.033 -0.169 0.00 0.00 -0.124 NA ATOM 6 N LIG 1 -0.869 -2.288 0.083 0.00 0.00 -0.042 NA ATOM 7 N LIG 1 0.384 -2.125 0.213 0.00 0.00 -0.127 NA ATOM 8 C LIG 1 0.666 -0.808 0.073 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.801 -0.113 0.120 0.00 0.00 +0.023 C ENDROOT BRANCH 3 10 ATOM 10 O LIG 1 -1.560 1.866 0.604 0.00 0.00 -0.285 OA ATOM 11 H LIG 1 -1.630 2.822 0.440 0.00 0.00 +0.000 HD ENDBRANCH 3 10 TORSDOF 1 ENDMDL MODEL 1535 REMARK Name = DCSD001707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.833 -0.004 0.713 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -0.321 -0.153 2.162 0.00 0.00 +0.000 C ATOM 3 C LIG 1 0.472 -1.474 2.276 0.00 0.00 +0.000 C ATOM 4 C LIG 1 0.629 1.025 2.477 0.00 0.00 +0.000 C ENDROOT BRANCH 2 5 ATOM 5 SI LIG 1 -1.828 -0.159 3.415 0.00 0.00 +0.000 Si ATOM 6 CL LIG 1 -0.996 -0.426 5.246 0.00 0.00 +0.000 Cl ATOM 7 C LIG 1 -2.650 1.467 3.317 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -2.908 -1.568 2.992 0.00 0.00 +0.000 C ENDBRANCH 2 5 TORSDOF 1 ENDMDL MODEL 1536 REMARK Name = DCSD001708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.667 2.270 -4.685 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.583 3.169 -4.748 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 0.521 4.235 -4.070 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 1.541 2.728 -5.445 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -1.354 2.175 -5.954 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 -2.010 1.429 -6.093 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -1.317 2.957 -6.583 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.436 0.876 -4.088 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 C LIG 1 0.050 0.898 -2.633 0.00 0.00 +0.002 C BRANCH 9 10 ATOM 10 C LIG 1 0.224 -0.521 -2.089 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.746 -0.510 -0.661 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1537 REMARK Name = DCSD001709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.667 2.270 -4.685 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.583 3.169 -4.748 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 0.521 4.235 -4.070 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 1.541 2.728 -5.445 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -1.354 2.175 -5.954 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 -2.010 1.429 -6.093 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -1.317 2.957 -6.583 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.436 0.876 -4.088 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 C LIG 1 0.050 0.898 -2.633 0.00 0.00 +0.002 C BRANCH 9 10 ATOM 10 C LIG 1 0.224 -0.521 -2.089 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.746 -0.510 -0.661 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1538 REMARK Name = DCSD001710 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 3 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 4 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 5 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 6 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 8 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 9 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 11 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 12 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N ILE A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H ILE A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA ILE A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C ILE A 1 -4.962 -8.252 -1.275 0.00 0.00 +0.384 C ATOM 22 OXT ILE A 1 -6.019 -8.872 -1.586 0.00 0.00 -0.244 OA ATOM 23 O ILE A 1 -4.426 -7.258 -1.842 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB ILE A 1 -5.207 -9.489 0.942 0.00 0.00 +0.031 C ATOM 25 CG2 ILE A 1 -6.316 -8.529 1.401 0.00 0.00 +0.002 C BRANCH 24 26 ATOM 26 CG1 ILE A 1 -4.517 -10.091 2.186 0.00 0.00 +0.002 C ATOM 27 CD1 ILE A 1 -3.475 -11.151 1.860 0.00 0.00 +0.000 C ENDBRANCH 24 26 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 1539 REMARK Name = DCSD001711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 3 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 4 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 5 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 6 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 8 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 9 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 11 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 12 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N MET A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H MET A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA MET A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.202 C BRANCH 20 21 ATOM 21 C MET A 1 -5.698 -8.361 -0.005 0.00 0.00 +0.384 C ATOM 22 OXT MET A 1 -6.197 -8.121 -1.143 0.00 0.00 -0.244 OA ATOM 23 O MET A 1 -6.234 -8.277 1.134 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB MET A 1 -4.001 -10.204 0.557 0.00 0.00 +0.045 C BRANCH 24 25 ATOM 25 CG MET A 1 -4.768 -11.287 -0.205 0.00 0.00 +0.060 C BRANCH 25 26 ATOM 26 SD MET A 1 -4.473 -12.921 0.532 0.00 0.00 -0.139 S ATOM 27 CE MET A 1 -5.662 -12.814 1.889 0.00 0.00 +0.069 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 1540 REMARK Name = DCSD001712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 3 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 4 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 5 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 6 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 8 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 9 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 11 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 12 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N MET A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H MET A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA MET A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.202 C BRANCH 20 21 ATOM 21 C MET A 1 -5.698 -8.361 -0.005 0.00 0.00 +0.384 C ATOM 22 OXT MET A 1 -6.197 -8.121 -1.143 0.00 0.00 -0.244 OA ATOM 23 O MET A 1 -6.234 -8.277 1.134 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB MET A 1 -4.001 -10.204 0.557 0.00 0.00 +0.045 C BRANCH 24 25 ATOM 25 CG MET A 1 -4.768 -11.287 -0.205 0.00 0.00 +0.060 C BRANCH 25 26 ATOM 26 SD MET A 1 -4.473 -12.921 0.532 0.00 0.00 -0.139 S ATOM 27 CE MET A 1 -5.662 -12.814 1.889 0.00 0.00 +0.069 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 1541 REMARK Name = DCSD001713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N PHE A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 2 H PHE A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 4 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA PHE A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 C PHE A 1 -5.042 -9.404 1.114 0.00 0.00 +0.385 C ATOM 7 OXT PHE A 1 -4.828 -10.620 1.380 0.00 0.00 -0.244 OA ATOM 8 O PHE A 1 -5.846 -8.595 1.661 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB PHE A 1 -5.016 -8.125 -1.157 0.00 0.00 +0.060 C BRANCH 9 13 ATOM 10 CZ PHE A 1 -7.480 -10.860 -3.364 0.00 0.00 +0.000 A ATOM 11 CE2 PHE A 1 -7.990 -10.214 -2.237 0.00 0.00 -0.000 A ATOM 12 CD2 PHE A 1 -7.189 -9.326 -1.520 0.00 0.00 -0.004 A ATOM 13 CG PHE A 1 -5.878 -9.082 -1.930 0.00 0.00 -0.020 A ATOM 14 CD1 PHE A 1 -5.368 -9.727 -3.057 0.00 0.00 -0.004 A ATOM 15 CE1 PHE A 1 -6.169 -10.616 -3.774 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 16 ATOM 16 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 16 17 ATOM 17 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 17 18 ATOM 18 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 19 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 20 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 21 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 22 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 23 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 24 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ATOM 25 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 26 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 27 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 28 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 29 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 30 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 7 ENDMDL MODEL 1542 REMARK Name = DCSD001714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N PHE A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 2 H PHE A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 4 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA PHE A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 C PHE A 1 -5.042 -9.404 1.114 0.00 0.00 +0.385 C ATOM 7 OXT PHE A 1 -4.828 -10.620 1.380 0.00 0.00 -0.244 OA ATOM 8 O PHE A 1 -5.846 -8.595 1.661 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB PHE A 1 -5.016 -8.125 -1.157 0.00 0.00 +0.060 C BRANCH 9 13 ATOM 10 CZ PHE A 1 -7.480 -10.860 -3.364 0.00 0.00 +0.000 A ATOM 11 CE2 PHE A 1 -7.990 -10.214 -2.237 0.00 0.00 -0.000 A ATOM 12 CD2 PHE A 1 -7.189 -9.326 -1.520 0.00 0.00 -0.004 A ATOM 13 CG PHE A 1 -5.878 -9.082 -1.930 0.00 0.00 -0.020 A ATOM 14 CD1 PHE A 1 -5.368 -9.727 -3.057 0.00 0.00 -0.004 A ATOM 15 CE1 PHE A 1 -6.169 -10.616 -3.774 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 16 ATOM 16 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 16 17 ATOM 17 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 17 18 ATOM 18 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 19 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 20 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 21 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 22 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 23 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 24 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ATOM 25 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 26 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 27 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 28 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 29 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 30 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 7 ENDMDL MODEL 1543 REMARK Name = DCSD001715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PHE A 1 -3.082 0.695 5.078 0.00 0.00 +0.136 C ENDROOT BRANCH 1 2 ATOM 2 N PHE A 1 -1.830 0.100 4.671 0.00 0.00 -0.167 N ATOM 3 H PHE A 1 -1.844 -0.570 3.908 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.618 0.390 5.260 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -0.441 1.173 6.187 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 0.376 -0.331 4.655 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 1.695 -0.130 5.166 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 2.067 1.341 4.987 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 2.639 -1.024 4.366 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 1.708 -0.519 6.644 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 CB PHE A 1 -4.072 -0.385 5.543 0.00 0.00 +0.051 C BRANCH 11 15 ATOM 12 CZ PHE A 1 -3.217 -1.869 9.487 0.00 0.00 +0.000 A ATOM 13 CE2 PHE A 1 -4.064 -0.774 9.323 0.00 0.00 -0.000 A ATOM 14 CD2 PHE A 1 -4.342 -0.293 8.043 0.00 0.00 -0.004 A ATOM 15 CG PHE A 1 -3.771 -0.907 6.928 0.00 0.00 -0.020 A ATOM 16 CD1 PHE A 1 -2.923 -2.002 7.093 0.00 0.00 -0.004 A ATOM 17 CE1 PHE A 1 -2.646 -2.483 8.372 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 1 11 BRANCH 1 18 ATOM 18 C PHE A 1 -3.675 1.506 3.924 0.00 0.00 +0.204 C BRANCH 18 19 ATOM 19 O PHE A 1 -2.753 2.519 3.536 0.00 0.00 -0.218 OA ATOM 20 H PHE A 1 -3.167 3.006 2.806 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 7 ENDMDL MODEL 1544 REMARK Name = DCSD001716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.831 -3.773 -4.796 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -6.854 -2.830 -4.665 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -7.024 -2.211 -3.437 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -6.180 -2.527 -2.349 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -6.576 -1.724 -1.118 0.00 0.00 +0.088 C ATOM 6 C LIG 1 -7.741 -0.902 -1.653 0.00 0.00 -0.015 A ATOM 7 C LIG 1 -8.520 0.024 -0.978 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -9.551 0.651 -1.679 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -9.791 0.348 -3.030 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -9.005 -0.591 -3.705 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -5.168 -3.466 -2.473 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -7.982 -1.214 -3.010 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -4.997 -4.089 -3.710 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -5.439 -0.858 -0.590 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -5.040 0.051 -1.622 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.018 0.907 -1.304 0.00 0.00 +0.405 C ATOM 17 O LIG 1 -3.455 0.923 -0.212 0.00 0.00 -0.226 OA ATOM 18 N LIG 1 -3.700 1.749 -2.360 0.00 0.00 -0.237 N ATOM 19 C LIG 1 -2.547 2.638 -2.352 0.00 0.00 +0.182 C ATOM 20 C LIG 1 -2.330 2.995 -3.818 0.00 0.00 +0.033 C ATOM 21 C LIG 1 -3.731 2.899 -4.420 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -4.360 1.741 -3.661 0.00 0.00 +0.097 C BRANCH 19 23 ATOM 23 C LIG 1 -2.920 3.837 -1.535 0.00 0.00 +0.383 C ATOM 24 O LIG 1 -2.205 4.023 -0.510 0.00 0.00 -0.244 OA ATOM 25 O LIG 1 -3.897 4.505 -1.973 0.00 0.00 -0.244 OA ENDBRANCH 19 23 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 1545 REMARK Name = DCSD001718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -3.616 -0.656 -0.209 0.00 0.00 +0.242 C ATOM 2 O UNK A 0 -3.862 -0.758 -1.405 0.00 0.00 -0.273 OA ATOM 3 N ALA A 1 -2.682 0.184 0.368 0.00 0.00 -0.196 N ATOM 4 H ALA A 1 -2.578 0.170 1.378 0.00 0.00 +0.000 HD ATOM 5 C UNK A 0 -4.366 -1.496 0.771 0.00 0.00 +0.096 C ENDROOT BRANCH 3 6 ATOM 6 CA ALA A 1 -1.846 1.081 -0.398 0.00 0.00 +0.198 C ATOM 7 CB ALA A 1 -0.590 0.353 -0.854 0.00 0.00 +0.036 C BRANCH 6 8 ATOM 8 C ALA A 1 -1.575 2.377 0.385 0.00 0.00 +0.384 C ATOM 9 OXT ALA A 1 -2.461 2.666 1.242 0.00 0.00 -0.244 OA ATOM 10 O ALA A 1 -0.518 3.001 0.090 0.00 0.00 -0.244 OA ENDBRANCH 6 8 ENDBRANCH 3 6 TORSDOF 2 ENDMDL MODEL 1546 REMARK Name = DCSD001721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.375 -2.101 -2.465 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 0.027 -1.143 -3.117 0.00 0.00 -0.225 OA ATOM 3 N ASN A 1 0.087 -2.484 -1.225 0.00 0.00 -0.158 N ATOM 4 H ASN A 1 -0.330 -3.299 -0.789 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.360 -2.957 -2.871 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -1.938 -2.680 -4.152 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 -4.961 -5.609 -4.985 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -5.298 -4.427 -4.324 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -4.315 -3.475 -4.053 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 -2.995 -3.705 -4.444 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -2.659 -4.886 -5.105 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 -3.642 -5.838 -5.375 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA ASN A 1 1.135 -1.787 -0.510 0.00 0.00 +0.210 C BRANCH 13 14 ATOM 14 C ASN A 1 0.855 -1.843 1.005 0.00 0.00 +0.385 C ATOM 15 OXT ASN A 1 0.613 -0.718 1.532 0.00 0.00 -0.244 OA ATOM 16 O ASN A 1 0.892 -2.984 1.542 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB ASN A 1 2.496 -2.338 -0.935 0.00 0.00 +0.122 C BRANCH 17 18 ATOM 18 CG ASN A 1 3.666 -1.590 -0.320 0.00 0.00 +0.263 C ATOM 19 OD1 ASN A 1 3.546 -0.618 0.419 0.00 0.00 -0.272 OA ATOM 20 ND2 ASN A 1 4.882 -2.119 -0.696 0.00 0.00 -0.088 N ATOM 21 HD21 ASN A 1 5.764 -1.735 -0.374 0.00 0.00 +0.000 HD ATOM 22 HD22 ASN A 1 4.933 -2.919 -1.318 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 1547 REMARK Name = DCSD001722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.104 -1.115 -0.942 0.00 0.00 +0.406 C ATOM 2 O LIG 1 -2.910 -1.202 0.269 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -2.103 -1.180 -1.899 0.00 0.00 -0.237 N ATOM 4 C LIG 1 -0.724 -1.530 -1.590 0.00 0.00 +0.182 C ATOM 5 C LIG 1 -0.119 -1.925 -2.933 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -0.922 -1.105 -3.941 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -2.318 -1.078 -3.339 0.00 0.00 +0.097 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -0.074 -0.303 -1.025 0.00 0.00 +0.383 C ATOM 9 O LIG 1 0.352 -0.427 0.157 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -0.037 0.693 -1.800 0.00 0.00 -0.244 OA ENDBRANCH 4 8 BRANCH 1 11 ATOM 11 O LIG 1 -4.340 -0.939 -1.504 0.00 0.00 -0.429 OA BRANCH 11 12 ATOM 12 C LIG 1 -5.439 -0.858 -0.590 0.00 0.00 +0.237 C BRANCH 12 16 ATOM 13 C LIG 1 -9.069 -0.311 -2.811 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -8.620 -1.598 -2.514 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -7.440 -1.775 -1.792 0.00 0.00 -0.001 A ATOM 16 C LIG 1 -6.709 -0.666 -1.367 0.00 0.00 +0.021 A ATOM 17 C LIG 1 -7.158 0.621 -1.664 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -8.338 0.798 -2.386 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 1548 REMARK Name = DCSD001723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.104 -1.115 -0.942 0.00 0.00 +0.406 C ATOM 2 O LIG 1 -2.910 -1.202 0.269 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -2.103 -1.180 -1.899 0.00 0.00 -0.237 N ATOM 4 C LIG 1 -0.724 -1.530 -1.590 0.00 0.00 +0.182 C ATOM 5 C LIG 1 -0.119 -1.925 -2.933 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -0.922 -1.105 -3.941 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -2.318 -1.078 -3.339 0.00 0.00 +0.097 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -0.074 -0.303 -1.025 0.00 0.00 +0.383 C ATOM 9 O LIG 1 0.352 -0.427 0.157 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -0.037 0.693 -1.800 0.00 0.00 -0.244 OA ENDBRANCH 4 8 BRANCH 1 11 ATOM 11 O LIG 1 -4.340 -0.939 -1.504 0.00 0.00 -0.429 OA BRANCH 11 12 ATOM 12 C LIG 1 -5.439 -0.858 -0.590 0.00 0.00 +0.237 C BRANCH 12 16 ATOM 13 C LIG 1 -9.069 -0.311 -2.811 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -8.620 -1.598 -2.514 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -7.440 -1.775 -1.792 0.00 0.00 -0.001 A ATOM 16 C LIG 1 -6.709 -0.666 -1.367 0.00 0.00 +0.021 A ATOM 17 C LIG 1 -7.158 0.621 -1.664 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -8.338 0.798 -2.386 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 1549 REMARK Name = DCSD001724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 2.435 -0.060 -2.028 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 2.099 0.789 -2.848 0.00 0.00 -0.225 OA ATOM 3 N SER A 1 1.603 -0.671 -1.115 0.00 0.00 -0.156 N ATOM 4 H SER A 1 2.005 -1.361 -0.487 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 3.706 -0.541 -1.887 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 4.685 0.008 -2.777 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 8.490 -1.797 -1.961 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 7.630 -2.374 -2.896 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 6.393 -1.786 -3.161 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 6.016 -0.623 -2.491 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 6.875 -0.046 -1.556 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 8.112 -0.633 -1.291 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA SER A 1 0.191 -0.387 -1.000 0.00 0.00 +0.234 C BRANCH 13 14 ATOM 14 C SER A 1 -0.278 -0.445 0.466 0.00 0.00 +0.387 C ATOM 15 OXT SER A 1 -1.503 -0.684 0.653 0.00 0.00 -0.244 OA ATOM 16 O SER A 1 0.631 -0.227 1.319 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB SER A 1 -0.601 -1.244 -1.985 0.00 0.00 +0.215 C BRANCH 17 18 ATOM 18 OG SER A 1 -0.525 -2.624 -1.646 0.00 0.00 -0.218 OA ATOM 19 H SER A 1 -0.898 -2.712 -0.754 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 1550 REMARK Name = DCSD001725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 2.435 -0.060 -2.028 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 2.099 0.789 -2.848 0.00 0.00 -0.225 OA ATOM 3 N SER A 1 1.603 -0.671 -1.115 0.00 0.00 -0.156 N ATOM 4 H SER A 1 2.005 -1.361 -0.487 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 3.706 -0.541 -1.887 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 4.685 0.008 -2.777 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 8.490 -1.797 -1.961 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 7.630 -2.374 -2.896 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 6.393 -1.786 -3.161 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 6.016 -0.623 -2.491 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 6.875 -0.046 -1.556 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 8.112 -0.633 -1.291 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA SER A 1 0.191 -0.387 -1.000 0.00 0.00 +0.234 C BRANCH 13 14 ATOM 14 C SER A 1 -0.278 -0.445 0.466 0.00 0.00 +0.387 C ATOM 15 OXT SER A 1 -1.503 -0.684 0.653 0.00 0.00 -0.244 OA ATOM 16 O SER A 1 0.631 -0.227 1.319 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB SER A 1 -0.601 -1.244 -1.985 0.00 0.00 +0.215 C BRANCH 17 18 ATOM 18 OG SER A 1 -0.525 -2.624 -1.646 0.00 0.00 -0.218 OA ATOM 19 H SER A 1 -0.898 -2.712 -0.754 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 1551 REMARK Name = DCSD001726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N SER A 1 -1.830 0.100 4.671 0.00 0.00 -0.156 N ATOM 2 H SER A 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -1.798 0.854 2.478 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA SER A 1 -3.082 0.695 5.078 0.00 0.00 +0.234 C BRANCH 5 6 ATOM 6 C SER A 1 -3.031 1.165 6.544 0.00 0.00 +0.387 C ATOM 7 OXT SER A 1 -4.139 1.254 7.143 0.00 0.00 -0.244 OA ATOM 8 O SER A 1 -1.870 1.426 6.975 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB SER A 1 -4.245 -0.225 4.716 0.00 0.00 +0.215 C BRANCH 9 10 ATOM 10 OG SER A 1 -4.205 -1.431 5.472 0.00 0.00 -0.218 OA ATOM 11 H SER A 1 -4.262 -1.175 6.406 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 12 ATOM 12 O UNK A 0 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C UNK A 0 0.562 -0.397 2.073 0.00 0.00 +0.138 C ATOM 14 C UNK A 0 -0.347 -1.018 1.014 0.00 0.00 +0.044 C ATOM 15 C UNK A 0 1.855 -1.198 2.208 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 0.867 1.063 1.740 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 6 ENDMDL MODEL 1552 REMARK Name = DCSD001727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N ALA A 1 -1.829 0.102 4.672 0.00 0.00 -0.159 N ATOM 2 H ALA A 1 -1.313 -0.442 5.356 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -1.799 0.853 2.477 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA ALA A 1 -3.080 0.698 5.079 0.00 0.00 +0.201 C ATOM 6 CB ALA A 1 -2.841 2.120 5.565 0.00 0.00 +0.036 C BRANCH 5 7 ATOM 7 C ALA A 1 -3.810 -0.200 6.092 0.00 0.00 +0.384 C ATOM 8 OXT ALA A 1 -3.513 -1.427 6.013 0.00 0.00 -0.244 OA ATOM 9 O ALA A 1 -4.614 0.375 6.878 0.00 0.00 -0.244 OA ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 3 10 ATOM 10 O UNK A 0 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C UNK A 0 0.561 -0.399 2.072 0.00 0.00 +0.138 C ATOM 12 C UNK A 0 -0.349 -1.022 1.015 0.00 0.00 +0.044 C ATOM 13 C UNK A 0 1.854 -1.200 2.207 0.00 0.00 +0.044 C ATOM 14 C UNK A 0 0.865 1.060 1.736 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 4 ENDMDL MODEL 1553 REMARK Name = DCSD001728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -3.616 -0.656 -0.209 0.00 0.00 +0.242 C ATOM 2 O UNK A 0 -3.862 -0.758 -1.405 0.00 0.00 -0.273 OA ATOM 3 N ALA A 1 -2.682 0.184 0.368 0.00 0.00 -0.196 N ATOM 4 H ALA A 1 -2.578 0.170 1.378 0.00 0.00 +0.000 HD ATOM 5 C UNK A 0 -4.366 -1.496 0.771 0.00 0.00 +0.096 C ENDROOT BRANCH 3 6 ATOM 6 CA ALA A 1 -1.846 1.081 -0.398 0.00 0.00 +0.198 C ATOM 7 CB ALA A 1 -0.590 0.353 -0.854 0.00 0.00 +0.036 C BRANCH 6 8 ATOM 8 C ALA A 1 -1.575 2.377 0.385 0.00 0.00 +0.384 C ATOM 9 OXT ALA A 1 -2.461 2.666 1.242 0.00 0.00 -0.244 OA ATOM 10 O ALA A 1 -0.518 3.001 0.090 0.00 0.00 -0.244 OA ENDBRANCH 6 8 ENDBRANCH 3 6 TORSDOF 2 ENDMDL MODEL 1554 REMARK Name = DCSD001729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB TRP A 1 2.239 -1.043 1.725 0.00 0.00 +0.061 C ENDROOT BRANCH 1 9 ATOM 2 CZ3 TRP A 1 -0.421 -2.511 -1.879 0.00 0.00 +0.000 C ATOM 3 CE3 TRP A 1 0.552 -2.191 -0.840 0.00 0.00 +0.001 C ATOM 4 CD2 TRP A 1 0.208 -1.294 0.095 0.00 0.00 +0.015 C ATOM 5 CE2 TRP A 1 -1.098 -0.653 0.079 0.00 0.00 +0.081 C ATOM 6 NE1 TRP A 1 -1.256 0.166 1.033 0.00 0.00 -0.244 NA ATOM 7 CD1 TRP A 1 -0.045 0.105 1.734 0.00 0.00 +0.095 C ATOM 8 CZ2 TRP A 1 -1.998 -0.941 -0.872 0.00 0.00 +0.019 C ATOM 9 CG TRP A 1 0.876 -0.743 1.235 0.00 0.00 +0.001 C ATOM 10 CH2 TRP A 1 -1.633 -1.917 -1.894 0.00 0.00 +0.002 C ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 CA TRP A 1 2.429 -2.510 2.152 0.00 0.00 +0.202 C BRANCH 11 12 ATOM 12 N TRP A 1 3.801 -2.758 2.538 0.00 0.00 -0.195 N ATOM 13 H TRP A 1 4.055 -2.654 3.515 0.00 0.00 +0.000 HD ATOM 14 C UNK A 0 4.781 -3.129 1.639 0.00 0.00 +0.242 C ATOM 15 O UNK A 0 4.639 -3.297 0.433 0.00 0.00 -0.273 OA ATOM 16 C UNK A 0 6.125 -3.330 2.257 0.00 0.00 +0.096 C ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C TRP A 1 1.478 -2.956 3.278 0.00 0.00 +0.385 C ATOM 18 OXT TRP A 1 0.720 -3.922 2.968 0.00 0.00 -0.244 OA ATOM 19 O TRP A 1 1.560 -2.326 4.368 0.00 0.00 -0.244 OA ENDBRANCH 11 17 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 1555 REMARK Name = DCSD001730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.239 -1.043 1.725 0.00 0.00 +0.058 C ENDROOT BRANCH 1 9 ATOM 2 C LIG 1 -0.087 -1.713 -2.320 0.00 0.00 +0.000 C ATOM 3 C LIG 1 0.799 -1.601 -1.166 0.00 0.00 +0.001 C ATOM 4 C LIG 1 0.322 -1.023 -0.055 0.00 0.00 +0.015 C ATOM 5 C LIG 1 -1.042 -0.519 0.005 0.00 0.00 +0.081 C ATOM 6 N LIG 1 -1.327 -0.005 1.128 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 -0.150 -0.145 1.872 0.00 0.00 +0.095 C ATOM 8 C LIG 1 -1.863 -0.618 -1.051 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.876 -0.743 1.235 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -1.352 -1.246 -2.265 0.00 0.00 +0.002 C ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 C LIG 1 3.292 -0.294 0.902 0.00 0.00 +0.194 C BRANCH 11 12 ATOM 12 N LIG 1 4.621 -0.643 1.340 0.00 0.00 -0.121 NA ATOM 13 H LIG 1 4.807 -1.590 1.624 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 5.376 -0.003 1.163 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 3.058 1.209 0.958 0.00 0.00 +0.335 C ATOM 16 O LIG 1 3.549 1.924 1.826 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 2.254 1.644 -0.052 0.00 0.00 -0.448 OA BRANCH 17 18 ATOM 18 C LIG 1 1.982 3.049 -0.071 0.00 0.00 +0.209 C ATOM 19 C LIG 1 1.081 3.362 -1.247 0.00 0.00 +0.051 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 1556 REMARK Name = DCSD001731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB TRP A 1 2.239 -1.043 1.725 0.00 0.00 +0.061 C ENDROOT BRANCH 1 9 ATOM 2 CZ3 TRP A 1 -0.421 -2.511 -1.879 0.00 0.00 +0.000 C ATOM 3 CE3 TRP A 1 0.552 -2.191 -0.840 0.00 0.00 +0.001 C ATOM 4 CD2 TRP A 1 0.208 -1.294 0.095 0.00 0.00 +0.015 C ATOM 5 CE2 TRP A 1 -1.098 -0.653 0.079 0.00 0.00 +0.081 C ATOM 6 NE1 TRP A 1 -1.256 0.166 1.033 0.00 0.00 -0.244 NA ATOM 7 CD1 TRP A 1 -0.045 0.105 1.734 0.00 0.00 +0.095 C ATOM 8 CZ2 TRP A 1 -1.998 -0.941 -0.872 0.00 0.00 +0.019 C ATOM 9 CG TRP A 1 0.876 -0.743 1.235 0.00 0.00 +0.001 C ATOM 10 CH2 TRP A 1 -1.633 -1.917 -1.894 0.00 0.00 +0.002 C ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 CA TRP A 1 2.429 -2.510 2.152 0.00 0.00 +0.202 C BRANCH 11 12 ATOM 12 N TRP A 1 3.801 -2.758 2.538 0.00 0.00 -0.195 N ATOM 13 H TRP A 1 4.055 -2.654 3.515 0.00 0.00 +0.000 HD ATOM 14 C UNK A 0 4.781 -3.129 1.639 0.00 0.00 +0.242 C ATOM 15 O UNK A 0 4.639 -3.297 0.433 0.00 0.00 -0.273 OA ATOM 16 C UNK A 0 6.125 -3.330 2.257 0.00 0.00 +0.096 C ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C TRP A 1 1.478 -2.956 3.278 0.00 0.00 +0.385 C ATOM 18 OXT TRP A 1 0.720 -3.922 2.968 0.00 0.00 -0.244 OA ATOM 19 O TRP A 1 1.560 -2.326 4.368 0.00 0.00 -0.244 OA ENDBRANCH 11 17 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 1557 REMARK Name = DCSD001733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLU A 1 0.882 -3.120 -1.286 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N GLU A 1 0.304 -2.988 -2.605 0.00 0.00 -0.159 N ATOM 3 H GLU A 1 0.598 -3.641 -3.324 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.624 -2.026 -2.941 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -1.075 -1.171 -2.186 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -0.973 -2.163 -4.255 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 -1.936 -1.224 -4.746 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 -3.226 -1.384 -3.942 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 -2.180 -1.543 -6.220 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -1.366 0.185 -4.588 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C GLU A 1 2.345 -3.587 -1.399 0.00 0.00 +0.384 C ATOM 12 OXT GLU A 1 3.195 -2.743 -0.992 0.00 0.00 -0.244 OA ATOM 13 O GLU A 1 2.533 -4.738 -1.883 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB GLU A 1 0.025 -4.033 -0.398 0.00 0.00 +0.045 C BRANCH 14 15 ATOM 15 CG GLU A 1 0.491 -4.083 1.058 0.00 0.00 +0.116 C BRANCH 15 16 ATOM 16 CD GLU A 1 0.563 -2.741 1.794 0.00 0.00 +0.365 C ATOM 17 OE2 GLU A 1 -0.347 -1.923 1.475 0.00 0.00 -0.246 OA ATOM 18 OE1 GLU A 1 1.498 -2.612 2.632 0.00 0.00 -0.246 OA ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 1558 REMARK Name = DCSD001735 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LEU A 1 0.258 -4.736 1.874 0.00 0.00 -0.159 N ATOM 2 H LEU A 1 -0.731 -4.581 2.039 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 0.679 -6.019 1.604 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 1.835 -6.364 1.384 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA LEU A 1 1.149 -3.596 1.935 0.00 0.00 +0.201 C BRANCH 5 6 ATOM 6 C LEU A 1 1.719 -3.453 3.356 0.00 0.00 +0.384 C ATOM 7 OXT LEU A 1 2.965 -3.624 3.471 0.00 0.00 -0.244 OA ATOM 8 O LEU A 1 0.863 -3.165 4.240 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB LEU A 1 0.418 -2.332 1.462 0.00 0.00 +0.033 C BRANCH 9 10 ATOM 10 CG LEU A 1 -0.238 -2.441 0.069 0.00 0.00 +0.002 C ATOM 11 CD2 LEU A 1 -0.997 -1.171 -0.319 0.00 0.00 +0.000 C ATOM 12 CD1 LEU A 1 0.834 -2.744 -0.982 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O UNK A 0 -0.394 -6.865 1.616 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C UNK A 0 -0.107 -8.242 1.350 0.00 0.00 +0.138 C ATOM 15 C UNK A 0 0.506 -8.350 -0.046 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 -1.426 -9.009 1.418 0.00 0.00 +0.044 C ATOM 17 C UNK A 0 0.866 -8.750 2.412 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 1559 REMARK Name = DCSD001736 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 1 1.149 -3.596 1.935 0.00 0.00 +0.198 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 3.486 -4.390 1.631 0.00 0.00 +0.242 C ATOM 3 O UNK A 0 3.664 -4.791 2.776 0.00 0.00 -0.273 OA ATOM 4 N LEU A 1 2.336 -3.810 1.134 0.00 0.00 -0.196 N ATOM 5 H LEU A 1 2.322 -3.521 0.162 0.00 0.00 +0.000 HD ATOM 6 C UNK A 0 4.584 -4.514 0.628 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C LEU A 1 0.256 -4.847 1.894 0.00 0.00 +0.384 C ATOM 8 OXT LEU A 1 0.108 -5.457 2.990 0.00 0.00 -0.244 OA ATOM 9 O LEU A 1 -0.236 -5.105 0.758 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 CB LEU A 1 0.418 -2.332 1.462 0.00 0.00 +0.033 C BRANCH 10 11 ATOM 11 CG LEU A 1 1.284 -1.056 1.414 0.00 0.00 +0.002 C ATOM 12 CD2 LEU A 1 0.514 0.153 0.881 0.00 0.00 +0.000 C ATOM 13 CD1 LEU A 1 1.825 -0.748 2.813 0.00 0.00 +0.000 C ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 1560 REMARK Name = DCSD001737 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.772 -2.016 -0.812 0.00 0.00 +0.179 C ATOM 2 N LIG 1 0.967 -3.281 -0.114 0.00 0.00 -0.271 N ATOM 3 C LIG 1 2.301 -3.821 -0.362 0.00 0.00 +0.094 C ATOM 4 C LIG 1 3.066 -2.676 -1.007 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -0.044 -3.892 0.609 0.00 0.00 +0.227 C ATOM 6 O LIG 1 -1.157 -3.396 0.792 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 0.297 -5.239 1.193 0.00 0.00 +0.095 C ATOM 8 C LIG 1 1.975 -1.900 -1.740 0.00 0.00 +0.033 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 0.775 -0.829 0.133 0.00 0.00 +0.383 C ATOM 10 O LIG 1 -0.269 -0.120 0.097 0.00 0.00 -0.244 OA ATOM 11 O LIG 1 1.818 -0.701 0.833 0.00 0.00 -0.244 OA ENDBRANCH 1 9 TORSDOF 1 ENDMDL MODEL 1561 REMARK Name = DCSD001738 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C UNK A 0 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C UNK A 0 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C UNK A 0 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C UNK A 0 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C UNK A 0 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C UNK A 0 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C UNK A 0 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C UNK A 0 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C UNK A 0 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O UNK A 0 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N ALA A 1 -3.170 -6.118 -1.307 0.00 0.00 -0.159 N ATOM 19 H ALA A 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA ALA A 1 -3.958 -6.792 -2.313 0.00 0.00 +0.201 C ATOM 21 CB ALA A 1 -3.460 -6.412 -3.700 0.00 0.00 +0.036 C BRANCH 20 22 ATOM 22 C ALA A 1 -5.458 -6.541 -2.092 0.00 0.00 +0.384 C ATOM 23 OXT ALA A 1 -5.773 -6.272 -0.895 0.00 0.00 -0.244 OA ATOM 24 O ALA A 1 -6.200 -6.630 -3.109 0.00 0.00 -0.244 OA ENDBRANCH 20 22 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 1562 REMARK Name = DCSD001739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C UNK A 0 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C UNK A 0 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C UNK A 0 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C UNK A 0 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C UNK A 0 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C UNK A 0 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C UNK A 0 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C UNK A 0 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C UNK A 0 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O UNK A 0 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N ALA A 1 -3.170 -6.118 -1.307 0.00 0.00 -0.159 N ATOM 19 H ALA A 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA ALA A 1 -3.958 -6.792 -2.313 0.00 0.00 +0.201 C ATOM 21 CB ALA A 1 -3.460 -6.412 -3.700 0.00 0.00 +0.036 C BRANCH 20 22 ATOM 22 C ALA A 1 -5.458 -6.541 -2.092 0.00 0.00 +0.384 C ATOM 23 OXT ALA A 1 -5.773 -6.272 -0.895 0.00 0.00 -0.244 OA ATOM 24 O ALA A 1 -6.200 -6.630 -3.109 0.00 0.00 -0.244 OA ENDBRANCH 20 22 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 1563 REMARK Name = DCSD001740 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.988 -6.616 -0.799 0.00 0.00 +0.421 C ATOM 17 O LIG 1 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.170 -6.118 -1.307 0.00 0.00 -0.168 N ATOM 19 H LIG 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -3.958 -6.792 -2.313 0.00 0.00 +0.131 C BRANCH 20 21 ATOM 21 C LIG 1 -4.985 -7.728 -1.697 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 C LIG 1 -6.011 -7.095 -0.749 0.00 0.00 +0.367 C ATOM 23 O LIG 1 -6.375 -5.917 -1.015 0.00 0.00 -0.246 OA ATOM 24 O LIG 1 -6.365 -7.847 0.205 0.00 0.00 -0.246 OA ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 6 ENDMDL MODEL 1564 REMARK Name = DCSD001741 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N ARG A 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H ARG A 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 0 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 0 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C UNK A 0 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C UNK A 0 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C UNK A 0 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C UNK A 0 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C UNK A 0 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C UNK A 0 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA ARG A 1 -5.072 -5.811 0.325 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C ARG A 1 -6.096 -6.949 0.161 0.00 0.00 +0.384 C ATOM 22 OXT ARG A 1 -5.582 -8.088 -0.037 0.00 0.00 -0.244 OA ATOM 23 O ARG A 1 -7.313 -6.628 0.248 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB ARG A 1 -5.566 -4.678 1.235 0.00 0.00 +0.037 C BRANCH 24 25 ATOM 25 CG ARG A 1 -5.834 -5.154 2.670 0.00 0.00 +0.049 C BRANCH 25 26 ATOM 26 CD ARG A 1 -6.270 -4.017 3.590 0.00 0.00 +0.221 C BRANCH 26 27 ATOM 27 NE ARG A 1 -5.291 -2.968 3.666 0.00 0.00 -0.086 N ATOM 28 HE ARG A 1 -5.401 -2.103 3.116 0.00 0.00 +0.000 HD BRANCH 27 29 ATOM 29 CZ ARG A 1 -4.141 -3.042 4.477 0.00 0.00 +0.535 C ATOM 30 NH2 ARG A 1 -3.909 -4.171 5.256 0.00 0.00 +0.135 N ATOM 31 HH21 ARG A 1 -4.558 -4.954 5.254 0.00 0.00 +0.000 HD ATOM 32 HH22 ARG A 1 -3.085 -4.243 5.847 0.00 0.00 +0.000 HD BRANCH 29 33 ATOM 33 NH1 ARG A 1 -3.226 -1.995 4.511 0.00 0.00 +0.135 N ATOM 34 HH11 ARG A 1 -2.390 -2.030 5.089 0.00 0.00 +0.000 HD ATOM 35 HH12 ARG A 1 -3.369 -1.158 3.951 0.00 0.00 +0.000 HD ENDBRANCH 29 33 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 11 ENDMDL MODEL 1565 REMARK Name = DCSD001742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -3.151 0.117 -1.624 0.00 0.00 +0.220 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -2.588 -0.478 -0.444 0.00 0.00 -0.088 N ATOM 3 H UNK A 1 -2.412 0.097 0.392 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 C UNK A 1 -2.256 -1.850 -0.352 0.00 0.00 +0.520 C ATOM 5 N UNK A 1 -2.472 -2.689 -1.447 0.00 0.00 +0.134 N ATOM 6 H UNK A 1 -2.246 -3.679 -1.419 0.00 0.00 +0.000 HD ATOM 7 H UNK A 1 -2.867 -2.327 -2.312 0.00 0.00 +0.000 HD BRANCH 4 8 ATOM 8 N UNK A 1 -1.707 -2.412 0.807 0.00 0.00 +0.071 N ATOM 9 H UNK A 1 -1.487 -3.406 0.818 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 S UNK A 1 -1.357 -1.531 2.230 0.00 0.00 +0.156 S ATOM 11 O UNK A 1 -0.904 -2.515 3.194 0.00 0.00 -0.132 OA ATOM 12 O UNK A 1 -0.512 -0.433 1.806 0.00 0.00 -0.132 OA BRANCH 10 13 ATOM 13 C UNK A 1 -2.852 -0.821 2.822 0.00 0.00 +0.135 A ATOM 14 C UNK A 1 -2.817 0.388 3.536 0.00 0.00 -0.003 A ATOM 15 C UNK A 1 -1.511 1.074 3.792 0.00 0.00 +0.032 C ATOM 16 C UNK A 1 -3.994 0.962 4.017 0.00 0.00 +0.009 A ATOM 17 C UNK A 1 -3.985 2.243 4.780 0.00 0.00 +0.034 C ATOM 18 C UNK A 1 -5.184 0.307 3.761 0.00 0.00 +0.130 A ATOM 19 O UNK A 1 -6.413 0.750 4.171 0.00 0.00 -0.483 OA ATOM 20 C UNK A 1 -7.372 -0.134 3.521 0.00 0.00 +0.137 C ATOM 21 C UNK A 1 -8.418 -0.528 4.565 0.00 0.00 +0.044 C ATOM 22 C UNK A 1 -8.037 0.655 2.386 0.00 0.00 +0.044 C ATOM 23 C UNK A 1 -6.621 -1.376 2.987 0.00 0.00 +0.069 C ATOM 24 C UNK A 1 -5.226 -0.886 3.059 0.00 0.00 +0.012 A ATOM 25 C UNK A 1 -4.066 -1.471 2.583 0.00 0.00 -0.003 A ATOM 26 C UNK A 1 -4.134 -2.764 1.843 0.00 0.00 +0.032 C ENDBRANCH 10 13 ENDBRANCH 8 10 ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 C UNK A 1 -3.484 1.593 -1.429 0.00 0.00 +0.049 C BRANCH 27 28 ATOM 28 C UNK A 1 -4.481 1.825 -0.284 0.00 0.00 +0.037 C BRANCH 28 29 ATOM 29 C UNK A 1 -4.770 3.313 -0.051 0.00 0.00 +0.201 C BRANCH 29 32 ATOM 30 C UNK A 0 -6.653 4.534 1.029 0.00 0.00 +0.422 C ATOM 31 O UNK A 0 -6.751 5.424 0.191 0.00 0.00 -0.225 OA ATOM 32 N UNK A 1 -5.747 3.495 0.998 0.00 0.00 -0.159 N ATOM 33 H UNK A 1 -5.768 2.819 1.755 0.00 0.00 +0.000 HD BRANCH 30 34 ATOM 34 O UNK A 0 -7.448 4.438 2.144 0.00 0.00 -0.433 OA BRANCH 34 35 ATOM 35 C UNK A 0 -8.430 5.446 2.307 0.00 0.00 +0.219 C BRANCH 35 40 ATOM 36 C UNK A 0 -4.226 7.747 4.143 0.00 0.00 +0.000 A ATOM 37 C UNK A 0 -4.761 6.779 4.999 0.00 0.00 -0.000 A ATOM 38 C UNK A 0 -6.047 6.324 4.755 0.00 0.00 -0.004 A ATOM 39 C UNK A 0 -6.792 6.825 3.664 0.00 0.00 -0.015 A ATOM 40 C UNK A 0 -8.168 6.176 3.618 0.00 0.00 +0.088 C ATOM 41 C UNK A 0 -8.100 5.232 4.811 0.00 0.00 -0.015 A ATOM 42 C UNK A 0 -9.076 4.368 5.280 0.00 0.00 -0.004 A ATOM 43 C UNK A 0 -8.788 3.601 6.410 0.00 0.00 -0.000 A ATOM 44 C UNK A 0 -7.543 3.708 7.054 0.00 0.00 +0.000 A ATOM 45 C UNK A 0 -6.563 4.585 6.580 0.00 0.00 -0.000 A ATOM 46 C UNK A 0 -6.268 7.787 2.816 0.00 0.00 -0.004 A ATOM 47 C UNK A 0 -6.849 5.347 5.458 0.00 0.00 -0.004 A ATOM 48 C UNK A 0 -4.973 8.246 3.063 0.00 0.00 -0.000 A ENDBRANCH 35 40 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 49 ATOM 49 C UNK A 1 -3.507 4.137 0.260 0.00 0.00 +0.384 C ATOM 50 O UNK A 1 -3.275 5.068 -0.565 0.00 0.00 -0.244 OA ATOM 51 O UNK A 1 -2.856 3.803 1.289 0.00 0.00 -0.244 OA ENDBRANCH 29 49 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 13 ENDMDL MODEL 1566 REMARK Name = DCSD001743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -3.151 0.117 -1.624 0.00 0.00 +0.220 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -2.588 -0.478 -0.444 0.00 0.00 -0.088 N ATOM 3 H UNK A 1 -2.412 0.097 0.392 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 C UNK A 1 -2.256 -1.850 -0.352 0.00 0.00 +0.520 C ATOM 5 N UNK A 1 -2.472 -2.689 -1.447 0.00 0.00 +0.134 N ATOM 6 H UNK A 1 -2.246 -3.679 -1.419 0.00 0.00 +0.000 HD ATOM 7 H UNK A 1 -2.867 -2.327 -2.312 0.00 0.00 +0.000 HD BRANCH 4 8 ATOM 8 N UNK A 1 -1.707 -2.412 0.807 0.00 0.00 +0.071 N ATOM 9 H UNK A 1 -1.487 -3.406 0.818 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 S UNK A 1 -1.357 -1.531 2.230 0.00 0.00 +0.156 S ATOM 11 O UNK A 1 -0.904 -2.515 3.194 0.00 0.00 -0.132 OA ATOM 12 O UNK A 1 -0.512 -0.433 1.806 0.00 0.00 -0.132 OA BRANCH 10 13 ATOM 13 C UNK A 1 -2.852 -0.821 2.822 0.00 0.00 +0.135 A ATOM 14 C UNK A 1 -2.817 0.388 3.536 0.00 0.00 -0.003 A ATOM 15 C UNK A 1 -1.511 1.074 3.792 0.00 0.00 +0.032 C ATOM 16 C UNK A 1 -3.994 0.962 4.017 0.00 0.00 +0.009 A ATOM 17 C UNK A 1 -3.985 2.243 4.780 0.00 0.00 +0.034 C ATOM 18 C UNK A 1 -5.184 0.307 3.761 0.00 0.00 +0.130 A ATOM 19 O UNK A 1 -6.413 0.750 4.171 0.00 0.00 -0.483 OA ATOM 20 C UNK A 1 -7.372 -0.134 3.521 0.00 0.00 +0.137 C ATOM 21 C UNK A 1 -8.418 -0.528 4.565 0.00 0.00 +0.044 C ATOM 22 C UNK A 1 -8.037 0.655 2.386 0.00 0.00 +0.044 C ATOM 23 C UNK A 1 -6.621 -1.376 2.987 0.00 0.00 +0.069 C ATOM 24 C UNK A 1 -5.226 -0.886 3.059 0.00 0.00 +0.012 A ATOM 25 C UNK A 1 -4.066 -1.471 2.583 0.00 0.00 -0.003 A ATOM 26 C UNK A 1 -4.134 -2.764 1.843 0.00 0.00 +0.032 C ENDBRANCH 10 13 ENDBRANCH 8 10 ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 C UNK A 1 -3.484 1.593 -1.429 0.00 0.00 +0.049 C BRANCH 27 28 ATOM 28 C UNK A 1 -4.481 1.825 -0.284 0.00 0.00 +0.037 C BRANCH 28 29 ATOM 29 C UNK A 1 -4.770 3.313 -0.051 0.00 0.00 +0.201 C BRANCH 29 32 ATOM 30 C UNK A 0 -6.653 4.534 1.029 0.00 0.00 +0.422 C ATOM 31 O UNK A 0 -6.751 5.424 0.191 0.00 0.00 -0.225 OA ATOM 32 N UNK A 1 -5.747 3.495 0.998 0.00 0.00 -0.159 N ATOM 33 H UNK A 1 -5.768 2.819 1.755 0.00 0.00 +0.000 HD BRANCH 30 34 ATOM 34 O UNK A 0 -7.448 4.438 2.144 0.00 0.00 -0.433 OA BRANCH 34 35 ATOM 35 C UNK A 0 -8.430 5.446 2.307 0.00 0.00 +0.219 C BRANCH 35 40 ATOM 36 C UNK A 0 -4.226 7.747 4.143 0.00 0.00 +0.000 A ATOM 37 C UNK A 0 -4.761 6.779 4.999 0.00 0.00 -0.000 A ATOM 38 C UNK A 0 -6.047 6.324 4.755 0.00 0.00 -0.004 A ATOM 39 C UNK A 0 -6.792 6.825 3.664 0.00 0.00 -0.015 A ATOM 40 C UNK A 0 -8.168 6.176 3.618 0.00 0.00 +0.088 C ATOM 41 C UNK A 0 -8.100 5.232 4.811 0.00 0.00 -0.015 A ATOM 42 C UNK A 0 -9.076 4.368 5.280 0.00 0.00 -0.004 A ATOM 43 C UNK A 0 -8.788 3.601 6.410 0.00 0.00 -0.000 A ATOM 44 C UNK A 0 -7.543 3.708 7.054 0.00 0.00 +0.000 A ATOM 45 C UNK A 0 -6.563 4.585 6.580 0.00 0.00 -0.000 A ATOM 46 C UNK A 0 -6.268 7.787 2.816 0.00 0.00 -0.004 A ATOM 47 C UNK A 0 -6.849 5.347 5.458 0.00 0.00 -0.004 A ATOM 48 C UNK A 0 -4.973 8.246 3.063 0.00 0.00 -0.000 A ENDBRANCH 35 40 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 49 ATOM 49 C UNK A 1 -3.507 4.137 0.260 0.00 0.00 +0.384 C ATOM 50 O UNK A 1 -3.275 5.068 -0.565 0.00 0.00 -0.244 OA ATOM 51 O UNK A 1 -2.856 3.803 1.289 0.00 0.00 -0.244 OA ENDBRANCH 29 49 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 13 ENDMDL MODEL 1567 REMARK Name = DCSD001744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ARG A 1 -2.718 -0.379 -0.226 0.00 0.00 +0.201 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 -2.626 2.109 -0.225 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -1.679 2.221 0.547 0.00 0.00 -0.225 OA ATOM 4 N ARG A 1 -3.185 0.922 -0.648 0.00 0.00 -0.159 N ATOM 5 H ARG A 1 -3.969 0.965 -1.291 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O UNK A 0 -3.287 3.159 -0.798 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C UNK A 0 -2.811 4.463 -0.447 0.00 0.00 +0.237 C BRANCH 7 11 ATOM 8 C UNK A 0 -5.180 7.410 -2.475 0.00 0.00 +0.000 A ATOM 9 C UNK A 0 -5.560 6.959 -1.211 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 -4.790 6.001 -0.552 0.00 0.00 -0.001 A ATOM 11 C UNK A 0 -3.639 5.494 -1.157 0.00 0.00 +0.021 A ATOM 12 C UNK A 0 -3.260 5.945 -2.421 0.00 0.00 -0.001 A ATOM 13 C UNK A 0 -4.030 6.903 -3.080 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C ARG A 1 -3.906 -1.353 -0.118 0.00 0.00 +0.384 C ATOM 15 OXT ARG A 1 -4.136 -1.765 1.056 0.00 0.00 -0.244 OA ATOM 16 O ARG A 1 -4.512 -1.624 -1.191 0.00 0.00 -0.244 OA ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 CB ARG A 1 -1.600 -0.888 -1.145 0.00 0.00 +0.037 C BRANCH 17 18 ATOM 18 CG ARG A 1 -1.044 -2.247 -0.696 0.00 0.00 +0.049 C BRANCH 18 19 ATOM 19 CD ARG A 1 0.028 -2.781 -1.641 0.00 0.00 +0.221 C BRANCH 19 20 ATOM 20 NE ARG A 1 1.167 -1.911 -1.724 0.00 0.00 -0.086 N ATOM 21 HE ARG A 1 1.203 -1.035 -1.182 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 CZ ARG A 1 2.290 -2.184 -2.531 0.00 0.00 +0.535 C ATOM 23 NH2 ARG A 1 2.332 -3.344 -3.297 0.00 0.00 +0.135 N ATOM 24 HH21 ARG A 1 1.562 -4.009 -3.289 0.00 0.00 +0.000 HD ATOM 25 HH22 ARG A 1 3.134 -3.558 -3.886 0.00 0.00 +0.000 HD BRANCH 22 26 ATOM 26 NH1 ARG A 1 3.367 -1.304 -2.574 0.00 0.00 +0.135 N ATOM 27 HH11 ARG A 1 4.185 -1.483 -3.150 0.00 0.00 +0.000 HD ATOM 28 HH12 ARG A 1 3.363 -0.447 -2.026 0.00 0.00 +0.000 HD ENDBRANCH 22 26 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 11 ENDMDL MODEL 1568 REMARK Name = DCSD001745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.080 4.388 1.515 0.00 0.00 +0.049 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.618 2.928 1.443 0.00 0.00 +0.034 C BRANCH 2 3 ATOM 3 C LIG 1 3.775 2.306 0.049 0.00 0.00 +0.190 C BRANCH 3 4 ATOM 4 N LIG 1 3.071 3.078 -0.974 0.00 0.00 -0.121 NA ATOM 5 H LIG 1 3.401 3.021 -1.912 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 2.182 3.461 -0.740 0.00 0.00 +0.000 HD ENDBRANCH 3 4 BRANCH 3 7 ATOM 7 C LIG 1 5.245 2.271 -0.335 0.00 0.00 +0.335 C ATOM 8 O LIG 1 5.740 2.844 -1.297 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 5.927 1.505 0.570 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 7.335 1.387 0.342 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 3.826 4.977 2.903 0.00 0.00 +0.221 C BRANCH 11 12 ATOM 12 N LIG 1 4.252 6.371 2.947 0.00 0.00 -0.086 N ATOM 13 H LIG 1 4.650 6.806 2.114 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 4.134 7.156 4.098 0.00 0.00 +0.535 C ATOM 15 N LIG 1 3.593 6.597 5.251 0.00 0.00 +0.135 N ATOM 16 H LIG 1 3.281 5.629 5.271 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 3.495 7.142 6.104 0.00 0.00 +0.000 HD BRANCH 14 18 ATOM 18 N LIG 1 4.548 8.484 4.117 0.00 0.00 +0.135 N ATOM 19 H LIG 1 4.467 9.060 4.950 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 4.948 8.918 3.289 0.00 0.00 +0.000 HD ENDBRANCH 14 18 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 9 ENDMDL MODEL 1569 REMARK Name = DCSD001746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.333 0.990 -3.645 0.00 0.00 +0.222 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -5.096 -0.221 -3.462 0.00 0.00 -0.120 NA ATOM 3 H LIG 1 -4.904 -0.800 -2.663 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -5.928 -0.359 -4.009 0.00 0.00 +0.136 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -4.411 1.481 -5.085 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -4.468 0.717 -6.043 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -4.408 2.841 -5.168 0.00 0.00 -0.443 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.477 3.385 -6.491 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -4.463 4.883 -6.406 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -3.251 5.572 -6.432 0.00 0.00 -0.001 A ATOM 11 C LIG 1 -3.238 6.964 -6.353 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -4.438 7.668 -6.248 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -5.650 6.979 -6.221 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -5.663 5.587 -6.300 0.00 0.00 -0.001 A ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 15 ATOM 15 C LIG 1 -2.873 0.788 -3.232 0.00 0.00 +0.301 C BRANCH 15 16 ATOM 16 C LIG 1 -2.046 2.051 -3.358 0.00 0.00 +0.319 C ATOM 17 O LIG 1 -1.045 2.175 -4.049 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 O LIG 1 -2.597 3.019 -2.566 0.00 0.00 -0.443 OA BRANCH 18 19 ATOM 19 C LIG 1 -1.916 4.278 -2.568 0.00 0.00 +0.244 C BRANCH 19 23 ATOM 20 C LIG 1 -3.980 6.990 0.038 0.00 0.00 -0.003 A ATOM 21 C LIG 1 -2.960 6.181 0.539 0.00 0.00 -0.003 A ATOM 22 C LIG 1 -2.289 5.300 -0.309 0.00 0.00 -0.140 A ATOM 23 C LIG 1 -2.638 5.227 -1.657 0.00 0.00 +0.021 A ATOM 24 C LIG 1 -3.658 6.036 -2.158 0.00 0.00 -0.140 A ATOM 25 C LIG 1 -4.329 6.918 -1.311 0.00 0.00 -0.043 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 10 ENDMDL MODEL 1570 REMARK Name = DCSD001747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O UNK A 0 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C UNK A 0 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 4 N ASN A 1 -3.170 -6.118 -1.307 0.00 0.00 -0.158 N ATOM 5 H ASN A 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA ASN A 1 -3.958 -6.792 -2.313 0.00 0.00 +0.210 C BRANCH 6 7 ATOM 7 C ASN A 1 -5.455 -6.530 -2.061 0.00 0.00 +0.385 C ATOM 8 OXT ASN A 1 -6.120 -7.562 -1.751 0.00 0.00 -0.244 OA ATOM 9 O ASN A 1 -5.846 -5.337 -2.185 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 CB ASN A 1 -3.458 -6.394 -3.703 0.00 0.00 +0.122 C BRANCH 10 11 ATOM 11 CG ASN A 1 -4.154 -7.141 -4.827 0.00 0.00 +0.263 C ATOM 12 OD1 ASN A 1 -5.009 -8.005 -4.652 0.00 0.00 -0.272 OA ATOM 13 ND2 ASN A 1 -3.706 -6.750 -6.071 0.00 0.00 -0.088 N ATOM 14 HD21 ASN A 1 -4.068 -7.153 -6.930 0.00 0.00 +0.000 HD ATOM 15 HD22 ASN A 1 -2.989 -6.039 -6.167 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 16 21 ATOM 17 C UNK A 0 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 21 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 22 C UNK A 0 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 23 C UNK A 0 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 24 C UNK A 0 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 25 C UNK A 0 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 26 C UNK A 0 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 27 C UNK A 0 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 28 C UNK A 0 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 29 C UNK A 0 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 1571 REMARK Name = DCSD001748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O UNK A 0 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C UNK A 0 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 4 N ASN A 1 -3.170 -6.118 -1.307 0.00 0.00 -0.158 N ATOM 5 H ASN A 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA ASN A 1 -3.958 -6.792 -2.313 0.00 0.00 +0.210 C BRANCH 6 7 ATOM 7 C ASN A 1 -5.455 -6.530 -2.061 0.00 0.00 +0.385 C ATOM 8 OXT ASN A 1 -6.120 -7.562 -1.751 0.00 0.00 -0.244 OA ATOM 9 O ASN A 1 -5.846 -5.337 -2.185 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 CB ASN A 1 -3.458 -6.394 -3.703 0.00 0.00 +0.122 C BRANCH 10 11 ATOM 11 CG ASN A 1 -4.154 -7.141 -4.827 0.00 0.00 +0.263 C ATOM 12 OD1 ASN A 1 -5.009 -8.005 -4.652 0.00 0.00 -0.272 OA ATOM 13 ND2 ASN A 1 -3.706 -6.750 -6.071 0.00 0.00 -0.088 N ATOM 14 HD21 ASN A 1 -4.068 -7.153 -6.930 0.00 0.00 +0.000 HD ATOM 15 HD22 ASN A 1 -2.989 -6.039 -6.167 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 16 21 ATOM 17 C UNK A 0 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 21 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 22 C UNK A 0 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 23 C UNK A 0 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 24 C UNK A 0 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 25 C UNK A 0 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 26 C UNK A 0 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 27 C UNK A 0 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 28 C UNK A 0 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 29 C UNK A 0 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 1572 REMARK Name = DCSD001749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -6.029 -6.960 0.005 0.00 0.00 +0.120 C ENDROOT BRANCH 1 4 ATOM 2 N UNK A 1 -8.273 -7.558 -0.625 0.00 0.00 -0.196 N ATOM 3 H UNK A 1 -7.866 -8.482 -0.741 0.00 0.00 +0.000 HD ATOM 4 C UNK A 1 -7.463 -6.506 -0.225 0.00 0.00 +0.244 C ATOM 5 O UNK A 1 -7.836 -5.348 -0.059 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C UNK A 1 -9.684 -7.412 -0.900 0.00 0.00 +0.135 C BRANCH 6 10 ATOM 7 C UNK A 1 -10.281 -4.548 -4.120 0.00 0.00 +0.000 A ATOM 8 C UNK A 1 -9.105 -5.296 -4.061 0.00 0.00 -0.000 A ATOM 9 C UNK A 1 -8.915 -6.215 -3.028 0.00 0.00 -0.002 A ATOM 10 C UNK A 1 -9.899 -6.385 -2.055 0.00 0.00 +0.003 A ATOM 11 C UNK A 1 -11.074 -5.636 -2.114 0.00 0.00 -0.002 A ATOM 12 C UNK A 1 -11.265 -4.718 -3.146 0.00 0.00 -0.000 A ENDBRANCH 6 10 BRANCH 6 13 ATOM 13 C UNK A 1 -10.286 -6.957 0.467 0.00 0.00 +0.003 A ATOM 14 C UNK A 1 -10.743 -7.908 1.379 0.00 0.00 -0.002 A ATOM 15 C UNK A 1 -11.280 -7.502 2.600 0.00 0.00 -0.000 A ATOM 16 C UNK A 1 -11.361 -6.144 2.909 0.00 0.00 +0.000 A ATOM 17 C UNK A 1 -10.903 -5.193 1.997 0.00 0.00 -0.000 A ATOM 18 C UNK A 1 -10.366 -5.599 0.776 0.00 0.00 -0.002 A ENDBRANCH 6 13 BRANCH 6 19 ATOM 19 C UNK A 1 -10.268 -8.762 -1.424 0.00 0.00 +0.003 A ATOM 20 C UNK A 1 -11.609 -9.075 -1.200 0.00 0.00 -0.002 A ATOM 21 C UNK A 1 -12.131 -10.281 -1.668 0.00 0.00 -0.000 A ATOM 22 C UNK A 1 -11.312 -11.174 -2.360 0.00 0.00 +0.000 A ATOM 23 C UNK A 1 -9.972 -10.861 -2.584 0.00 0.00 -0.000 A ATOM 24 C UNK A 1 -9.450 -9.655 -2.116 0.00 0.00 -0.002 A ENDBRANCH 6 19 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 C UNK A 1 -5.018 -6.265 -0.908 0.00 0.00 +0.210 C BRANCH 25 26 ATOM 26 N UNK A 1 -5.274 -6.629 -2.283 0.00 0.00 -0.158 N ATOM 27 H UNK A 1 -5.880 -6.027 -2.832 0.00 0.00 +0.000 HD ATOM 28 C UNK A 0 -4.743 -7.747 -2.890 0.00 0.00 +0.422 C ATOM 29 O UNK A 0 -3.999 -8.566 -2.360 0.00 0.00 -0.225 OA BRANCH 28 30 ATOM 30 O UNK A 0 -5.166 -7.826 -4.195 0.00 0.00 -0.433 OA BRANCH 30 31 ATOM 31 C UNK A 0 -4.696 -8.932 -4.944 0.00 0.00 +0.219 C BRANCH 31 32 ATOM 32 C UNK A 0 -5.268 -8.844 -6.353 0.00 0.00 +0.088 C ATOM 33 C UNK A 0 -6.787 -8.738 -6.364 0.00 0.00 -0.015 A ATOM 34 C UNK A 0 -7.193 -7.554 -7.020 0.00 0.00 -0.004 A ATOM 35 C UNK A 0 -6.016 -6.833 -7.454 0.00 0.00 -0.004 A ATOM 36 C UNK A 0 -5.894 -5.631 -8.131 0.00 0.00 -0.000 A ATOM 37 C UNK A 0 -4.610 -5.164 -8.428 0.00 0.00 +0.000 A ATOM 38 C UNK A 0 -3.471 -5.895 -8.051 0.00 0.00 -0.000 A ATOM 39 C UNK A 0 -3.594 -7.106 -7.368 0.00 0.00 -0.004 A ATOM 40 C UNK A 0 -8.538 -7.250 -7.158 0.00 0.00 -0.000 A ATOM 41 C UNK A 0 -9.477 -8.145 -6.636 0.00 0.00 +0.000 A ATOM 42 C UNK A 0 -9.069 -9.323 -5.989 0.00 0.00 -0.000 A ATOM 43 C UNK A 0 -7.714 -9.630 -5.850 0.00 0.00 -0.004 A ATOM 44 C UNK A 0 -4.868 -7.563 -7.071 0.00 0.00 -0.015 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 45 ATOM 45 C UNK A 1 -4.975 -4.731 -0.780 0.00 0.00 +0.385 C ATOM 46 O UNK A 1 -4.677 -4.126 -1.851 0.00 0.00 -0.244 OA ATOM 47 O UNK A 1 -5.243 -4.253 0.357 0.00 0.00 -0.244 OA ENDBRANCH 25 45 ENDBRANCH 1 25 TORSDOF 11 ENDMDL MODEL 1573 REMARK Name = DCSD001750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.333 0.990 -3.645 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -5.096 -0.221 -3.462 0.00 0.00 -0.120 NA ATOM 3 H LIG 1 -4.904 -0.800 -2.663 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -5.928 -0.359 -4.009 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -4.411 1.481 -5.085 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -4.980 0.850 -5.970 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -3.782 2.678 -5.258 0.00 0.00 -0.448 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.808 3.209 -6.587 0.00 0.00 +0.209 C ATOM 9 C LIG 1 -3.071 4.531 -6.604 0.00 0.00 +0.051 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 -2.873 0.788 -3.232 0.00 0.00 +0.140 C BRANCH 10 11 ATOM 11 C LIG 1 -2.174 2.087 -2.891 0.00 0.00 +0.319 C ATOM 12 O LIG 1 -2.717 3.090 -2.449 0.00 0.00 -0.250 OA BRANCH 11 13 ATOM 13 O LIG 1 -0.842 1.957 -3.171 0.00 0.00 -0.448 OA BRANCH 13 14 ATOM 14 C LIG 1 -0.042 3.115 -2.911 0.00 0.00 +0.209 C ATOM 15 C LIG 1 1.397 2.810 -3.269 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 8 ENDMDL MODEL 1574 REMARK Name = DCSD001751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.503 -2.008 1.732 0.00 0.00 +0.319 C ATOM 2 O LIG 1 -1.222 -2.360 0.807 0.00 0.00 -0.250 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 0.558 -1.152 1.641 0.00 0.00 -0.443 OA BRANCH 3 4 ATOM 4 C LIG 1 0.824 -0.639 0.331 0.00 0.00 +0.235 C BRANCH 4 8 ATOM 5 C LIG 1 4.214 1.984 0.519 0.00 0.00 +0.000 A ATOM 6 C LIG 1 4.397 0.624 0.272 0.00 0.00 -0.000 A ATOM 7 C LIG 1 3.295 -0.229 0.211 0.00 0.00 -0.001 A ATOM 8 C LIG 1 2.010 0.279 0.397 0.00 0.00 +0.021 A ATOM 9 C LIG 1 1.826 1.640 0.644 0.00 0.00 -0.001 A ATOM 10 C LIG 1 2.928 2.492 0.705 0.00 0.00 -0.000 A ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 C LIG 1 -0.635 -2.473 3.167 0.00 0.00 +0.140 C BRANCH 11 12 ATOM 12 CA LIG 1 -2.066 -2.876 3.531 0.00 0.00 +0.205 C BRANCH 12 13 ATOM 13 N LIG 1 -2.083 -3.436 4.866 0.00 0.00 -0.120 NA ATOM 14 H1 LIG 1 -2.951 -3.457 5.368 0.00 0.00 +0.000 HD ATOM 15 H2 LIG 1 -1.291 -3.967 5.176 0.00 0.00 +0.000 HD ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C LIG 1 -3.108 -1.745 3.428 0.00 0.00 +0.382 C ATOM 17 OXT LIG 1 -4.063 -1.986 2.634 0.00 0.00 -0.244 OA ATOM 18 O LIG 1 -2.900 -0.722 4.138 0.00 0.00 -0.244 OA ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 1575 REMARK Name = DCSD001752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.158 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.212 C BRANCH 20 21 ATOM 21 C LIG 1 -6.092 -6.955 0.159 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -5.572 -8.093 -0.029 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -7.311 -6.636 0.232 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.519 -4.674 1.246 0.00 0.00 +0.143 C BRANCH 24 25 ATOM 25 C LIG 1 -5.850 -5.146 2.646 0.00 0.00 +0.319 C ATOM 26 O LIG 1 -6.941 -5.561 3.011 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -4.740 -5.013 3.431 0.00 0.00 -0.456 OA BRANCH 27 28 ATOM 28 C LIG 1 -4.903 -5.404 4.798 0.00 0.00 +0.136 C ATOM 29 C LIG 1 -5.985 -4.529 5.429 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -3.563 -5.191 5.500 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -5.302 -6.879 4.838 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 1576 REMARK Name = DCSD001753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 6 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 9 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.208 C BRANCH 20 21 ATOM 21 C LIG 1 -5.696 -8.415 -0.053 0.00 0.00 +0.338 C ATOM 22 O LIG 1 -6.123 -7.422 0.526 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 -6.456 -9.298 -0.761 0.00 0.00 -0.443 OA ATOM 24 C LIG 1 -7.857 -9.012 -0.811 0.00 0.00 +0.256 C ENDBRANCH 21 23 ENDBRANCH 20 21 BRANCH 20 25 ATOM 25 C LIG 1 -4.015 -10.199 0.554 0.00 0.00 +0.147 C BRANCH 25 26 ATOM 26 C LIG 1 -4.399 -10.449 2.021 0.00 0.00 +0.367 C ATOM 27 O LIG 1 -4.816 -9.456 2.676 0.00 0.00 -0.246 OA ATOM 28 O LIG 1 -4.244 -11.647 2.396 0.00 0.00 -0.246 OA ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 1577 REMARK Name = DCSD001754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.911 -1.932 1.484 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 0.220 -1.763 1.040 0.00 0.00 -0.225 OA ATOM 3 N ASP A 1 -2.064 -1.361 0.992 0.00 0.00 -0.158 N ATOM 4 H ASP A 1 -2.941 -1.583 1.451 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.213 -2.727 2.555 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -0.104 -3.389 3.173 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 -1.538 -5.748 6.458 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -1.454 -6.306 5.182 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -0.988 -5.539 4.114 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 -0.605 -4.214 4.322 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -0.689 -3.656 5.598 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 -1.155 -4.423 6.665 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA ASP A 1 -2.093 -0.464 -0.142 0.00 0.00 +0.212 C BRANCH 13 14 ATOM 14 C ASP A 1 -3.349 -0.664 -1.014 0.00 0.00 +0.385 C ATOM 15 OXT ASP A 1 -3.904 -1.795 -0.937 0.00 0.00 -0.244 OA ATOM 16 O ASP A 1 -3.694 0.346 -1.692 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB ASP A 1 -1.815 0.972 0.301 0.00 0.00 +0.147 C BRANCH 17 18 ATOM 18 CG ASP A 1 -2.836 1.675 1.208 0.00 0.00 +0.367 C ATOM 19 OD2 ASP A 1 -3.876 0.992 1.439 0.00 0.00 -0.246 OA ATOM 20 OD1 ASP A 1 -2.534 2.831 1.612 0.00 0.00 -0.246 OA ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 1578 REMARK Name = DCSD001755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -2.139 0.377 0.024 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 -3.215 1.479 -0.052 0.00 0.00 +0.383 C ATOM 3 O UNK 1 -4.016 1.399 -1.025 0.00 0.00 -0.244 OA ATOM 4 O UNK 1 -3.191 2.325 0.888 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N UNK 1 -2.314 -0.493 1.169 0.00 0.00 -0.120 NA ATOM 6 H UNK 1 -3.241 -0.646 1.519 0.00 0.00 +0.000 HD ATOM 7 H UNK 1 -1.549 -1.075 1.454 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 -0.686 0.848 -0.094 0.00 0.00 +0.088 C BRANCH 8 9 ATOM 9 S UNK 1 -0.317 1.685 -1.671 0.00 0.00 -0.137 S ATOM 10 C UNK 1 -0.179 0.215 -2.712 0.00 0.00 +0.069 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1579 REMARK Name = DCSD001756 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N CYS A 1 -1.830 0.100 4.671 0.00 0.00 -0.158 N ATOM 2 H CYS A 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -1.798 0.854 2.478 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA CYS A 1 -3.082 0.695 5.078 0.00 0.00 +0.213 C BRANCH 5 6 ATOM 6 C CYS A 1 -3.883 -0.208 6.039 0.00 0.00 +0.385 C ATOM 7 OXT CYS A 1 -3.616 -1.442 5.983 0.00 0.00 -0.244 OA ATOM 8 O CYS A 1 -4.697 0.394 6.796 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB CYS A 1 -2.883 2.145 5.531 0.00 0.00 +0.102 C BRANCH 9 10 ATOM 10 SG CYS A 1 -2.006 2.298 7.122 0.00 0.00 -0.080 S ATOM 11 HG CYS A 1 -2.032 3.636 7.162 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 12 ATOM 12 O UNK A 0 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C UNK A 0 0.562 -0.397 2.073 0.00 0.00 +0.138 C ATOM 14 C UNK A 0 -0.347 -1.018 1.014 0.00 0.00 +0.044 C ATOM 15 C UNK A 0 1.855 -1.198 2.208 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 0.867 1.063 1.740 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 6 ENDMDL MODEL 1580 REMARK Name = DCSD001757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -2.384 -2.296 5.773 0.00 0.00 +0.095 C ENDROOT BRANCH 1 5 ATOM 2 C UNK A 1 -2.024 -1.527 1.506 0.00 0.00 +0.000 A ATOM 3 C UNK A 1 -2.865 -0.736 2.289 0.00 0.00 -0.000 A ATOM 4 C UNK A 1 -2.980 -0.983 3.657 0.00 0.00 -0.003 A ATOM 5 C UNK A 1 -2.255 -2.021 4.242 0.00 0.00 -0.006 A ATOM 6 C UNK A 1 -1.414 -2.812 3.459 0.00 0.00 -0.003 A ATOM 7 C UNK A 1 -1.299 -2.565 2.091 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK A 1 -2.369 -3.819 6.110 0.00 0.00 -0.006 A ATOM 9 C UNK A 1 -1.859 -4.257 7.332 0.00 0.00 -0.003 A ATOM 10 C UNK A 1 -1.845 -5.619 7.634 0.00 0.00 -0.000 A ATOM 11 C UNK A 1 -2.341 -6.542 6.714 0.00 0.00 +0.000 A ATOM 12 C UNK A 1 -2.851 -6.104 5.492 0.00 0.00 -0.000 A ATOM 13 C UNK A 1 -2.865 -4.743 5.190 0.00 0.00 -0.003 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C UNK A 1 -1.340 -1.493 6.610 0.00 0.00 -0.006 A ATOM 15 C UNK A 1 -1.646 -1.097 7.912 0.00 0.00 -0.003 A ATOM 16 C UNK A 1 -0.714 -0.379 8.660 0.00 0.00 -0.000 A ATOM 17 C UNK A 1 0.525 -0.056 8.106 0.00 0.00 +0.000 A ATOM 18 C UNK A 1 0.832 -0.452 6.804 0.00 0.00 -0.000 A ATOM 19 C UNK A 1 -0.101 -1.170 6.056 0.00 0.00 -0.003 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 S UNK A 1 -4.005 -1.677 6.273 0.00 0.00 -0.127 S BRANCH 20 21 ATOM 21 C UNK A 1 -5.028 -2.728 5.190 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C UNK A 1 -6.441 -2.182 4.963 0.00 0.00 +0.212 C BRANCH 22 23 ATOM 23 N UNK A 1 -7.117 -2.906 3.912 0.00 0.00 -0.158 N ATOM 24 H UNK A 1 -7.725 -3.676 4.175 0.00 0.00 +0.000 HD ATOM 25 C UNK A 0 -6.984 -2.612 2.571 0.00 0.00 +0.421 C ATOM 26 O UNK A 0 -6.290 -1.716 2.100 0.00 0.00 -0.225 OA BRANCH 25 27 ATOM 27 O UNK A 0 -7.746 -3.472 1.829 0.00 0.00 -0.441 OA BRANCH 27 28 ATOM 28 C UNK A 0 -7.705 -3.283 0.414 0.00 0.00 +0.138 C ATOM 29 C UNK A 0 -8.216 -1.879 0.095 0.00 0.00 +0.044 C ATOM 30 C UNK A 0 -8.608 -4.340 -0.218 0.00 0.00 +0.044 C ATOM 31 C UNK A 0 -6.262 -3.458 -0.058 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 32 ATOM 32 C UNK A 1 -7.313 -2.019 6.225 0.00 0.00 +0.385 C ATOM 33 O UNK A 1 -7.671 -0.839 6.498 0.00 0.00 -0.244 OA ATOM 34 O UNK A 1 -7.597 -3.094 6.829 0.00 0.00 -0.244 OA ENDBRANCH 22 32 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 10 ENDMDL MODEL 1581 REMARK Name = DCSD001758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C UNK A 0 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 4 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.158 N ATOM 5 H UNK A 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.212 C BRANCH 6 7 ATOM 7 C UNK A 1 -6.125 -6.911 0.077 0.00 0.00 +0.385 C ATOM 8 O UNK A 1 -5.669 -8.070 -0.134 0.00 0.00 -0.244 OA ATOM 9 O UNK A 1 -7.329 -6.532 0.144 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C UNK A 1 -5.527 -4.629 1.186 0.00 0.00 +0.091 C BRANCH 10 11 ATOM 11 S UNK A 1 -6.071 -5.110 2.858 0.00 0.00 -0.140 S BRANCH 11 12 ATOM 12 C UNK A 1 -6.494 -3.465 3.472 0.00 0.00 +0.039 C ATOM 13 C UNK A 1 -5.240 -2.588 3.430 0.00 0.00 +0.011 C ATOM 14 C UNK A 1 -6.999 -3.602 4.911 0.00 0.00 +0.011 C ATOM 15 C UNK A 1 -7.589 -2.875 2.579 0.00 0.00 +0.011 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C UNK A 0 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 16 21 ATOM 17 C UNK A 0 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 21 C UNK A 0 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 22 C UNK A 0 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 23 C UNK A 0 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 24 C UNK A 0 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 25 C UNK A 0 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 26 C UNK A 0 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 27 C UNK A 0 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 28 C UNK A 0 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 29 C UNK A 0 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 8 ENDMDL MODEL 1582 REMARK Name = DCSD001759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -4.925 -4.389 0.533 0.00 0.00 -0.158 N ATOM 3 H UNK A 1 -5.721 -3.792 0.335 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -3.765 -3.797 0.985 0.00 0.00 +0.422 C ATOM 5 O UNK A 0 -2.724 -4.383 1.266 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -3.931 -2.438 1.082 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C UNK A 0 -2.812 -1.697 1.537 0.00 0.00 +0.219 C BRANCH 7 8 ATOM 8 C UNK A 0 -2.861 -0.308 0.911 0.00 0.00 +0.088 C ATOM 9 C UNK A 0 -2.950 -0.352 -0.607 0.00 0.00 -0.015 A ATOM 10 C UNK A 0 -4.114 0.316 -1.052 0.00 0.00 -0.004 A ATOM 11 C UNK A 0 -4.837 0.810 0.101 0.00 0.00 -0.004 A ATOM 12 C UNK A 0 -6.024 1.520 0.184 0.00 0.00 -0.000 A ATOM 13 C UNK A 0 -6.497 1.875 1.450 0.00 0.00 +0.000 A ATOM 14 C UNK A 0 -5.787 1.523 2.610 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 -4.591 0.808 2.527 0.00 0.00 -0.004 A ATOM 16 C UNK A 0 -4.400 0.410 -2.404 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 -3.509 -0.168 -3.312 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 -2.350 -0.826 -2.867 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 -2.061 -0.921 -1.505 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 -4.128 0.453 1.270 0.00 0.00 -0.015 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C UNK A 1 -6.071 -6.453 1.309 0.00 0.00 +0.385 C ATOM 22 O UNK A 1 -6.261 -5.824 2.388 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 -6.612 -7.525 0.909 0.00 0.00 -0.244 OA ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C UNK A 1 -5.289 -6.134 -1.157 0.00 0.00 +0.092 C BRANCH 24 25 ATOM 25 S UNK A 1 -4.083 -5.329 -2.263 0.00 0.00 -0.127 S BRANCH 25 26 ATOM 26 C UNK A 1 -5.030 -5.442 -3.797 0.00 0.00 +0.095 C BRANCH 26 30 ATOM 27 C UNK A 1 -8.735 -3.260 -3.134 0.00 0.00 +0.000 A ATOM 28 C UNK A 1 -7.594 -2.938 -2.398 0.00 0.00 -0.000 A ATOM 29 C UNK A 1 -6.407 -3.638 -2.611 0.00 0.00 -0.003 A ATOM 30 C UNK A 1 -6.359 -4.659 -3.559 0.00 0.00 -0.006 A ATOM 31 C UNK A 1 -7.500 -4.981 -4.295 0.00 0.00 -0.003 A ATOM 32 C UNK A 1 -8.687 -4.281 -4.083 0.00 0.00 -0.000 A ENDBRANCH 26 30 BRANCH 26 33 ATOM 33 C UNK A 1 -5.268 -6.961 -4.059 0.00 0.00 -0.006 A ATOM 34 C UNK A 1 -4.385 -7.675 -4.869 0.00 0.00 -0.003 A ATOM 35 C UNK A 1 -4.598 -9.034 -5.104 0.00 0.00 -0.000 A ATOM 36 C UNK A 1 -5.694 -9.677 -4.529 0.00 0.00 +0.000 A ATOM 37 C UNK A 1 -6.577 -8.963 -3.720 0.00 0.00 -0.000 A ATOM 38 C UNK A 1 -6.364 -7.605 -3.485 0.00 0.00 -0.003 A ENDBRANCH 26 33 BRANCH 26 39 ATOM 39 C UNK A 1 -4.143 -4.782 -4.899 0.00 0.00 -0.006 A ATOM 40 C UNK A 1 -2.754 -4.899 -4.838 0.00 0.00 -0.003 A ATOM 41 C UNK A 1 -1.960 -4.309 -5.822 0.00 0.00 -0.000 A ATOM 42 C UNK A 1 -2.556 -3.602 -6.867 0.00 0.00 +0.000 A ATOM 43 C UNK A 1 -3.944 -3.484 -6.927 0.00 0.00 -0.000 A ATOM 44 C UNK A 1 -4.738 -4.074 -5.943 0.00 0.00 -0.003 A ENDBRANCH 26 39 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11 ENDMDL MODEL 1583 REMARK Name = DCSD001760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA CYS A 1 -2.139 0.377 0.024 0.00 0.00 +0.206 C ENDROOT BRANCH 1 2 ATOM 2 C CYS A 1 -2.574 -0.722 -0.967 0.00 0.00 +0.383 C ATOM 3 OXT CYS A 1 -2.925 -1.821 -0.450 0.00 0.00 -0.244 OA ATOM 4 O CYS A 1 -2.560 -0.388 -2.186 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N CYS A 1 -3.052 1.500 0.045 0.00 0.00 -0.120 NA ATOM 6 H1 CYS A 1 -4.021 1.336 -0.157 0.00 0.00 +0.000 HD ATOM 7 H2 CYS A 1 -2.746 2.362 0.454 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB CYS A 1 -0.686 0.848 -0.094 0.00 0.00 +0.099 C BRANCH 8 9 ATOM 9 SG CYS A 1 0.535 -0.476 0.186 0.00 0.00 -0.080 S ATOM 10 HG CYS A 1 1.614 0.297 0.006 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1584 REMARK Name = DCSD001761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 4 N GLN A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 5 H GLN A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA GLN A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.202 C BRANCH 6 7 ATOM 7 C GLN A 1 -5.697 -8.361 -0.005 0.00 0.00 +0.384 C ATOM 8 OXT GLN A 1 -6.565 -9.276 -0.075 0.00 0.00 -0.244 OA ATOM 9 O GLN A 1 -5.861 -7.111 0.099 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 CB GLN A 1 -4.002 -10.202 0.558 0.00 0.00 +0.043 C BRANCH 10 11 ATOM 11 CG GLN A 1 -4.382 -10.273 2.039 0.00 0.00 +0.091 C BRANCH 11 12 ATOM 12 CD GLN A 1 -4.098 -11.636 2.641 0.00 0.00 +0.261 C ATOM 13 OE1 GLN A 1 -3.621 -12.577 2.014 0.00 0.00 -0.272 OA ATOM 14 NE2 GLN A 1 -4.440 -11.700 3.975 0.00 0.00 -0.088 N ATOM 15 HE21 GLN A 1 -4.314 -12.541 4.528 0.00 0.00 +0.000 HD ATOM 16 HE22 GLN A 1 -4.832 -10.876 4.420 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 17 22 ATOM 18 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 19 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 20 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 21 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 22 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 23 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 24 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 25 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 26 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 27 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 28 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 29 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 30 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 17 22 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 1585 REMARK Name = DCSD001762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -5.271 -4.122 2.248 0.00 0.00 +0.089 C ENDROOT BRANCH 1 4 ATOM 2 N UNK A 1 -5.500 -2.477 3.989 0.00 0.00 -0.196 N ATOM 3 H UNK A 1 -5.409 -3.290 4.592 0.00 0.00 +0.000 HD ATOM 4 C UNK A 1 -5.458 -2.659 2.614 0.00 0.00 +0.242 C ATOM 5 O UNK A 1 -5.555 -1.762 1.780 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C UNK A 1 -5.667 -1.177 4.595 0.00 0.00 +0.135 C BRANCH 6 10 ATOM 7 C UNK A 1 -9.432 0.584 3.312 0.00 0.00 +0.000 A ATOM 8 C UNK A 1 -9.299 -0.802 3.381 0.00 0.00 -0.000 A ATOM 9 C UNK A 1 -8.091 -1.367 3.793 0.00 0.00 -0.002 A ATOM 10 C UNK A 1 -7.018 -0.545 4.135 0.00 0.00 +0.003 A ATOM 11 C UNK A 1 -7.151 0.842 4.065 0.00 0.00 -0.002 A ATOM 12 C UNK A 1 -8.359 1.406 3.654 0.00 0.00 -0.000 A ENDBRANCH 6 10 BRANCH 6 13 ATOM 13 C UNK A 1 -4.408 -0.382 4.126 0.00 0.00 +0.003 A ATOM 14 C UNK A 1 -3.247 -0.396 4.899 0.00 0.00 -0.002 A ATOM 15 C UNK A 1 -2.122 0.315 4.481 0.00 0.00 -0.000 A ATOM 16 C UNK A 1 -2.158 1.040 3.289 0.00 0.00 +0.000 A ATOM 17 C UNK A 1 -3.320 1.054 2.516 0.00 0.00 -0.000 A ATOM 18 C UNK A 1 -4.444 0.343 2.935 0.00 0.00 -0.002 A ENDBRANCH 6 13 BRANCH 6 19 ATOM 19 C UNK A 1 -5.777 -1.322 6.145 0.00 0.00 +0.003 A ATOM 20 C UNK A 1 -5.355 -0.282 6.974 0.00 0.00 -0.002 A ATOM 21 C UNK A 1 -5.453 -0.410 8.359 0.00 0.00 -0.000 A ATOM 22 C UNK A 1 -5.972 -1.579 8.916 0.00 0.00 +0.000 A ATOM 23 C UNK A 1 -6.394 -2.619 8.088 0.00 0.00 -0.000 A ATOM 24 C UNK A 1 -6.296 -2.490 6.702 0.00 0.00 -0.002 A ENDBRANCH 6 19 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 C UNK A 1 -5.223 -4.341 0.733 0.00 0.00 +0.043 C BRANCH 25 26 ATOM 26 C UNK A 1 -4.963 -5.796 0.326 0.00 0.00 +0.202 C BRANCH 26 27 ATOM 27 N UNK A 1 -3.635 -6.206 0.719 0.00 0.00 -0.159 N ATOM 28 H UNK A 1 -3.524 -6.681 1.610 0.00 0.00 +0.000 HD ATOM 29 C UNK A 0 -2.509 -5.989 -0.046 0.00 0.00 +0.422 C ATOM 30 O UNK A 0 -2.482 -5.432 -1.139 0.00 0.00 -0.225 OA BRANCH 29 31 ATOM 31 O UNK A 0 -1.398 -6.488 0.589 0.00 0.00 -0.433 OA BRANCH 31 32 ATOM 32 C UNK A 0 -0.163 -6.335 -0.087 0.00 0.00 +0.219 C BRANCH 32 33 ATOM 33 C UNK A 0 0.948 -6.221 0.949 0.00 0.00 +0.088 C ATOM 34 C UNK A 0 0.697 -5.112 1.960 0.00 0.00 -0.015 A ATOM 35 C UNK A 0 0.663 -5.639 3.271 0.00 0.00 -0.004 A ATOM 36 C UNK A 0 0.871 -7.069 3.205 0.00 0.00 -0.004 A ATOM 37 C UNK A 0 0.921 -8.020 4.211 0.00 0.00 -0.000 A ATOM 38 C UNK A 0 1.143 -9.353 3.853 0.00 0.00 +0.000 A ATOM 39 C UNK A 0 1.312 -9.720 2.507 0.00 0.00 -0.000 A ATOM 40 C UNK A 0 1.261 -8.762 1.493 0.00 0.00 -0.004 A ATOM 41 C UNK A 0 0.454 -4.808 4.360 0.00 0.00 -0.000 A ATOM 42 C UNK A 0 0.283 -3.440 4.128 0.00 0.00 +0.000 A ATOM 43 C UNK A 0 0.322 -2.919 2.824 0.00 0.00 -0.000 A ATOM 44 C UNK A 0 0.533 -3.756 1.726 0.00 0.00 -0.004 A ATOM 45 C UNK A 0 1.036 -7.443 1.852 0.00 0.00 -0.015 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 46 ATOM 46 C UNK A 1 -6.049 -6.801 0.759 0.00 0.00 +0.384 C ATOM 47 O UNK A 1 -5.657 -7.987 0.945 0.00 0.00 -0.244 OA ATOM 48 O UNK A 1 -7.207 -6.316 0.909 0.00 0.00 -0.244 OA ENDBRANCH 26 46 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 12 ENDMDL MODEL 1586 REMARK Name = DCSD001763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLU A 1 0.882 -3.120 -1.286 0.00 0.00 +0.198 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 0.806 -2.133 -3.567 0.00 0.00 +0.242 C ATOM 3 O UNK A 0 1.774 -1.391 -3.448 0.00 0.00 -0.273 OA ATOM 4 N GLU A 1 0.304 -2.988 -2.605 0.00 0.00 -0.196 N ATOM 5 H GLU A 1 -0.509 -3.551 -2.836 0.00 0.00 +0.000 HD ATOM 6 C UNK A 0 0.054 -2.161 -4.857 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C GLU A 1 0.753 -4.576 -0.801 0.00 0.00 +0.384 C ATOM 8 OXT GLU A 1 1.858 -5.174 -0.650 0.00 0.00 -0.244 OA ATOM 9 O GLU A 1 -0.418 -5.007 -0.618 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 CB GLU A 1 0.267 -2.105 -0.312 0.00 0.00 +0.045 C BRANCH 10 11 ATOM 11 CG GLU A 1 0.949 -2.080 1.057 0.00 0.00 +0.116 C BRANCH 11 12 ATOM 12 CD GLU A 1 2.455 -1.796 1.060 0.00 0.00 +0.365 C ATOM 13 OE2 GLU A 1 2.831 -0.970 0.179 0.00 0.00 -0.246 OA ATOM 14 OE1 GLU A 1 3.136 -2.397 1.936 0.00 0.00 -0.246 OA ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 1587 REMARK Name = DCSD001764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.207 2.587 -2.236 0.00 0.00 +0.197 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 3.612 1.922 -4.181 0.00 0.00 +0.422 C ATOM 3 O LIG 1 4.411 2.850 -4.109 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 2.539 1.718 -3.336 0.00 0.00 -0.159 N ATOM 5 H LIG 1 1.947 0.907 -3.500 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O LIG 1 3.658 0.929 -5.119 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C LIG 1 4.729 1.015 -6.067 0.00 0.00 +0.237 C BRANCH 7 11 ATOM 8 C LIG 1 4.457 -2.291 -8.787 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.801 -1.095 -9.076 0.00 0.00 -0.000 A ATOM 10 C LIG 1 3.890 -0.020 -8.191 0.00 0.00 -0.001 A ATOM 11 C LIG 1 4.634 -0.142 -7.018 0.00 0.00 +0.021 A ATOM 12 C LIG 1 5.290 -1.338 -6.729 0.00 0.00 -0.001 A ATOM 13 C LIG 1 5.202 -2.413 -7.614 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C LIG 1 1.634 1.824 -1.049 0.00 0.00 +0.337 C ATOM 15 O LIG 1 1.375 2.363 0.022 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 1.455 0.502 -1.327 0.00 0.00 -0.455 OA BRANCH 16 17 ATOM 17 C LIG 1 0.920 -0.290 -0.261 0.00 0.00 +0.136 C ATOM 18 C LIG 1 1.885 -0.227 0.923 0.00 0.00 +0.044 C ATOM 19 C LIG 1 0.791 -1.723 -0.773 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -0.449 0.270 0.121 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 21 ATOM 21 C LIG 1 1.280 3.726 -2.677 0.00 0.00 +0.045 C BRANCH 21 22 ATOM 22 C LIG 1 -0.095 3.258 -3.160 0.00 0.00 +0.116 C BRANCH 22 23 ATOM 23 C LIG 1 -1.021 4.373 -3.659 0.00 0.00 +0.365 C ATOM 24 O LIG 1 -0.495 5.524 -3.645 0.00 0.00 -0.246 OA ATOM 25 O LIG 1 -2.180 4.029 -4.019 0.00 0.00 -0.246 OA ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 10 ENDMDL MODEL 1588 REMARK Name = DCSD001765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.057 -0.497 3.235 0.00 0.00 +0.337 C ATOM 2 O LIG 1 -1.103 -0.343 3.599 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 0.503 -0.385 1.953 0.00 0.00 -0.443 OA ATOM 4 C LIG 1 -0.490 -0.059 0.975 0.00 0.00 +0.256 C ENDBRANCH 1 3 BRANCH 1 5 ATOM 5 C LIG 1 1.165 -0.843 4.202 0.00 0.00 +0.218 C BRANCH 5 6 ATOM 6 N LIG 1 0.715 -0.957 5.559 0.00 0.00 -0.119 NA ATOM 7 H LIG 1 1.247 -1.514 6.212 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 0.001 -0.329 5.898 0.00 0.00 +0.000 HD ENDBRANCH 5 6 ENDBRANCH 1 5 TORSDOF 3 ENDMDL MODEL 1589 REMARK Name = DCSD001767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 17 O LIG 1 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.170 -6.118 -1.307 0.00 0.00 -0.157 N ATOM 19 H LIG 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -3.958 -6.792 -2.313 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 -5.158 -5.898 -2.572 0.00 0.00 +0.387 C ATOM 22 O LIG 1 -6.283 -6.431 -2.354 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -4.883 -4.735 -2.984 0.00 0.00 -0.244 OA ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 1590 REMARK Name = DCSD001768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HIS A 1 -3.082 0.695 5.078 0.00 0.00 +0.207 C ENDROOT BRANCH 1 2 ATOM 2 N HIS A 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H HIS A 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -1.798 0.854 2.478 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 0.562 -0.396 2.073 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 -0.346 -1.018 1.014 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 1.855 -1.197 2.208 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 0.867 1.064 1.740 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C HIS A 1 -3.800 -0.227 6.081 0.00 0.00 +0.385 C ATOM 12 OXT HIS A 1 -4.896 -0.701 5.661 0.00 0.00 -0.244 OA ATOM 13 O HIS A 1 -3.225 -0.410 7.190 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB HIS A 1 -2.867 2.116 5.611 0.00 0.00 +0.081 C BRANCH 14 17 ATOM 15 CE1 HIS A 1 -1.776 4.393 3.103 0.00 0.00 +0.199 C ATOM 16 ND1 HIS A 1 -1.485 3.468 4.072 0.00 0.00 -0.227 NA ATOM 17 CG HIS A 1 -2.641 3.118 4.525 0.00 0.00 +0.082 C ATOM 18 CD2 HIS A 1 -3.762 3.828 3.843 0.00 0.00 +0.115 C ATOM 19 NE2 HIS A 1 -3.025 4.674 2.888 0.00 0.00 -0.221 NA ENDBRANCH 14 17 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 1591 REMARK Name = DCSD001769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.354 1.916 0.371 0.00 0.00 +0.196 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.541 1.475 -0.322 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 3.564 0.545 -0.702 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 4.230 2.156 -0.588 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.637 3.118 1.262 0.00 0.00 +0.335 C ATOM 6 O LIG 1 3.700 3.266 1.857 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 1.585 3.982 1.311 0.00 0.00 -0.448 OA BRANCH 7 8 ATOM 8 C LIG 1 1.769 5.142 2.130 0.00 0.00 +0.209 C ATOM 9 C LIG 1 0.516 5.989 2.074 0.00 0.00 +0.051 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 1.750 0.777 1.188 0.00 0.00 +0.078 C BRANCH 10 13 ATOM 11 C LIG 1 -1.522 1.675 2.257 0.00 0.00 +0.199 C ATOM 12 N LIG 1 -0.165 1.708 2.441 0.00 0.00 -0.227 NA ATOM 13 C LIG 1 0.301 1.034 1.444 0.00 0.00 +0.082 C ATOM 14 C LIG 1 -0.775 0.523 0.547 0.00 0.00 +0.115 C ATOM 15 N LIG 1 -1.979 1.036 1.224 0.00 0.00 -0.221 NA ENDBRANCH 10 13 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 1592 REMARK Name = DCSD001770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.276 -4.349 -2.793 0.00 0.00 -0.301 N ATOM 2 C LIG 1 -2.562 -4.569 -1.364 0.00 0.00 +0.093 C ATOM 3 C LIG 1 -4.041 -4.300 -1.415 0.00 0.00 +0.080 C ATOM 4 N LIG 1 -4.475 -4.000 -2.602 0.00 0.00 -0.228 NA ATOM 5 C LIG 1 -3.361 -4.044 -3.403 0.00 0.00 +0.179 C ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -0.933 -4.477 -3.363 0.00 0.00 +0.127 C BRANCH 6 10 ATOM 7 C LIG 1 -0.712 -1.734 -6.730 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.449 -3.091 -6.917 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.520 -3.971 -5.837 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -0.854 -3.494 -4.569 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -1.118 -2.137 -4.382 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -1.047 -1.257 -5.463 0.00 0.00 -0.000 A ENDBRANCH 6 10 BRANCH 6 13 ATOM 13 C LIG 1 -0.773 -5.962 -3.811 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -1.898 -6.710 -4.158 0.00 0.00 -0.002 A ATOM 15 C LIG 1 -1.756 -8.038 -4.559 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -0.488 -8.618 -4.613 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.636 -7.870 -4.266 0.00 0.00 -0.000 A ATOM 18 C LIG 1 0.494 -6.542 -3.865 0.00 0.00 -0.002 A ENDBRANCH 6 13 BRANCH 6 19 ATOM 19 C LIG 1 0.071 -4.089 -2.237 0.00 0.00 +0.004 A ATOM 20 C LIG 1 0.145 -4.855 -1.074 0.00 0.00 -0.002 A ATOM 21 C LIG 1 1.044 -4.508 -0.066 0.00 0.00 -0.000 A ATOM 22 C LIG 1 1.870 -3.394 -0.221 0.00 0.00 +0.000 A ATOM 23 C LIG 1 1.796 -2.628 -1.385 0.00 0.00 -0.000 A ATOM 24 C LIG 1 0.897 -2.975 -2.393 0.00 0.00 -0.002 A ENDBRANCH 6 19 ENDBRANCH 1 6 BRANCH 3 25 ATOM 25 C LIG 1 -4.902 -4.379 -0.195 0.00 0.00 +0.081 C BRANCH 25 26 ATOM 26 CA LIG 1 -5.534 -5.762 0.002 0.00 0.00 +0.207 C BRANCH 26 27 ATOM 27 N LIG 1 -4.567 -6.704 0.518 0.00 0.00 -0.159 N ATOM 28 H LIG 1 -3.834 -6.353 1.127 0.00 0.00 +0.000 HD ATOM 29 C LIG 1 -4.583 -8.052 0.230 0.00 0.00 +0.422 C ATOM 30 O LIG 1 -5.400 -8.622 -0.486 0.00 0.00 -0.225 OA BRANCH 29 31 ATOM 31 O LIG 1 -3.542 -8.686 0.863 0.00 0.00 -0.433 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.435 -10.084 0.655 0.00 0.00 +0.219 C BRANCH 32 33 ATOM 33 C LIG 1 -2.231 -10.601 1.432 0.00 0.00 +0.088 C ATOM 34 C LIG 1 -0.947 -9.861 1.085 0.00 0.00 -0.015 A ATOM 35 C LIG 1 -0.392 -9.268 2.241 0.00 0.00 -0.004 A ATOM 36 C LIG 1 -1.246 -9.561 3.372 0.00 0.00 -0.004 A ATOM 37 C LIG 1 -1.131 -9.203 4.705 0.00 0.00 -0.000 A ATOM 38 C LIG 1 -2.120 -9.633 5.595 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.202 -10.410 5.150 0.00 0.00 -0.000 A ATOM 40 C LIG 1 -3.319 -10.770 3.807 0.00 0.00 -0.004 A ATOM 41 C LIG 1 0.789 -8.547 2.166 0.00 0.00 -0.000 A ATOM 42 C LIG 1 1.414 -8.426 0.922 0.00 0.00 +0.000 A ATOM 43 C LIG 1 0.862 -9.021 -0.224 0.00 0.00 -0.000 A ATOM 44 C LIG 1 -0.328 -9.748 -0.149 0.00 0.00 -0.004 A ATOM 45 C LIG 1 -2.340 -10.337 2.927 0.00 0.00 -0.015 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 46 ATOM 46 C LIG 1 -6.778 -5.737 0.909 0.00 0.00 +0.385 C ATOM 47 OXT LIG 1 -7.837 -6.152 0.354 0.00 0.00 -0.244 OA ATOM 48 O LIG 1 -6.607 -5.318 2.087 0.00 0.00 -0.244 OA ENDBRANCH 26 46 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 11 ENDMDL MODEL 1593 REMARK Name = DCSD001771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.354 1.916 0.371 0.00 0.00 +0.196 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.541 1.475 -0.322 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 3.564 0.545 -0.702 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 4.230 2.156 -0.588 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.637 3.118 1.262 0.00 0.00 +0.335 C ATOM 6 O LIG 1 3.766 3.572 1.423 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 1.506 3.609 1.840 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 1.685 4.742 2.697 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 1.750 0.777 1.188 0.00 0.00 +0.078 C BRANCH 9 12 ATOM 10 C LIG 1 0.465 -1.750 -0.961 0.00 0.00 +0.199 C ATOM 11 N LIG 1 1.507 -1.219 -0.246 0.00 0.00 -0.227 NA ATOM 12 C LIG 1 1.005 -0.163 0.298 0.00 0.00 +0.082 C ATOM 13 C LIG 1 -0.430 0.036 -0.057 0.00 0.00 +0.115 C ATOM 14 N LIG 1 -0.673 -1.127 -0.927 0.00 0.00 -0.221 NA ENDBRANCH 9 12 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1594 REMARK Name = DCSD001772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.317 0.595 4.121 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.778 -0.478 4.968 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 1.221 -1.276 4.545 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 0.836 -0.326 5.960 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.684 1.490 4.845 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -1.112 1.234 5.966 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -1.033 2.577 4.102 0.00 0.00 -0.448 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.973 3.470 4.709 0.00 0.00 +0.209 C ATOM 9 C LIG 1 -2.250 4.615 3.758 0.00 0.00 +0.051 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 -0.255 0.082 2.778 0.00 0.00 +0.029 C ATOM 11 C LIG 1 -1.253 -1.067 2.977 0.00 0.00 +0.002 C BRANCH 10 12 ATOM 12 C LIG 1 0.888 -0.316 1.819 0.00 0.00 +0.002 C ATOM 13 C LIG 1 0.405 -0.771 0.449 0.00 0.00 +0.000 C ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 1595 REMARK Name = DCSD001773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 6 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 9 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.421 C ATOM 17 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.169 N ATOM 19 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 -5.038 -8.169 -1.163 0.00 0.00 +0.024 C BRANCH 21 22 ATOM 22 C LIG 1 -6.001 -7.091 -0.655 0.00 0.00 +0.002 C BRANCH 22 23 ATOM 23 C LIG 1 -6.790 -6.467 -1.810 0.00 0.00 +0.012 C BRANCH 23 24 ATOM 24 C LIG 1 -7.741 -5.371 -1.337 0.00 0.00 +0.114 C BRANCH 24 25 ATOM 25 C LIG 1 -8.629 -4.727 -2.407 0.00 0.00 +0.365 C ATOM 26 O LIG 1 -8.444 -5.111 -3.595 0.00 0.00 -0.246 OA ATOM 27 O LIG 1 -9.461 -3.888 -1.956 0.00 0.00 -0.246 OA ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 9 ENDMDL MODEL 1596 REMARK Name = DCSD001774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 3 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 4 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 5 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 6 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 8 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 9 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 11 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 12 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N LEU A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H LEU A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA LEU A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LEU A 1 -4.988 -8.158 -1.206 0.00 0.00 +0.384 C ATOM 22 OXT LEU A 1 -4.691 -8.574 -2.361 0.00 0.00 -0.244 OA ATOM 23 O LEU A 1 -5.837 -7.288 -0.859 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB LEU A 1 -5.159 -9.471 0.981 0.00 0.00 +0.033 C BRANCH 24 25 ATOM 25 CG LEU A 1 -4.455 -10.080 2.211 0.00 0.00 +0.002 C ATOM 26 CD2 LEU A 1 -5.442 -10.674 3.216 0.00 0.00 +0.000 C ATOM 27 CD1 LEU A 1 -3.468 -11.161 1.758 0.00 0.00 +0.000 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 1597 REMARK Name = DCSD001775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 3 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 4 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 5 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 6 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 8 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 9 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 11 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 12 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N LEU A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H LEU A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA LEU A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LEU A 1 -4.988 -8.158 -1.206 0.00 0.00 +0.384 C ATOM 22 OXT LEU A 1 -4.691 -8.574 -2.361 0.00 0.00 -0.244 OA ATOM 23 O LEU A 1 -5.837 -7.288 -0.859 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB LEU A 1 -5.159 -9.471 0.981 0.00 0.00 +0.033 C BRANCH 24 25 ATOM 25 CG LEU A 1 -4.455 -10.080 2.211 0.00 0.00 +0.002 C ATOM 26 CD2 LEU A 1 -5.442 -10.674 3.216 0.00 0.00 +0.000 C ATOM 27 CD1 LEU A 1 -3.468 -11.161 1.758 0.00 0.00 +0.000 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 1598 REMARK Name = DCSD001776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -1.474 0.074 -1.574 0.00 0.00 +0.024 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 -0.020 0.333 -1.165 0.00 0.00 +0.004 C BRANCH 2 3 ATOM 3 C UNK 1 0.940 -0.597 -1.917 0.00 0.00 +0.031 C BRANCH 3 4 ATOM 4 C UNK 1 2.411 -0.326 -1.578 0.00 0.00 +0.194 C BRANCH 4 5 ATOM 5 C UNK 1 2.844 1.121 -1.880 0.00 0.00 +0.382 C ATOM 6 O UNK 1 3.267 1.797 -0.901 0.00 0.00 -0.244 OA ATOM 7 O UNK 1 2.714 1.462 -3.091 0.00 0.00 -0.244 OA ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 N UNK 1 3.279 -1.256 -2.264 0.00 0.00 -0.121 NA ATOM 9 H UNK 1 4.242 -1.007 -2.402 0.00 0.00 +0.000 HD ATOM 10 H UNK 1 2.965 -2.199 -2.403 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK 1 -2.462 0.943 -0.802 0.00 0.00 +0.119 C BRANCH 11 12 ATOM 12 N UNK 1 -2.248 2.348 -1.018 0.00 0.00 -0.169 N ATOM 13 H UNK 1 -1.612 2.837 -0.391 0.00 0.00 +0.000 HD ATOM 14 C UNK 1 -2.855 3.075 -2.026 0.00 0.00 +0.421 C ATOM 15 O UNK 1 -3.641 2.627 -2.854 0.00 0.00 -0.225 OA BRANCH 14 16 ATOM 16 O UNK 1 -2.449 4.379 -1.968 0.00 0.00 -0.441 OA BRANCH 16 17 ATOM 17 C UNK 1 -3.004 5.250 -2.961 0.00 0.00 +0.138 C ATOM 18 C UNK 1 -2.597 4.737 -4.341 0.00 0.00 +0.044 C ATOM 19 C UNK 1 -2.435 6.646 -2.717 0.00 0.00 +0.044 C ATOM 20 C UNK 1 -4.524 5.255 -2.808 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 9 ENDMDL MODEL 1599 REMARK Name = DCSD001777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.923 -0.688 -1.838 0.00 0.00 +0.034 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 -0.036 0.232 -1.071 0.00 0.00 +0.004 C BRANCH 2 3 ATOM 3 C UNK A 1 -1.474 0.074 -1.574 0.00 0.00 +0.024 C BRANCH 3 4 ATOM 4 C UNK A 1 -2.464 0.932 -0.792 0.00 0.00 +0.119 C BRANCH 4 7 ATOM 5 C UNK A 1 -2.692 3.164 -1.872 0.00 0.00 +0.421 C ATOM 6 O UNK A 1 -3.450 2.815 -2.772 0.00 0.00 -0.225 OA ATOM 7 N UNK A 1 -2.176 2.336 -0.891 0.00 0.00 -0.169 N ATOM 8 H UNK A 1 -1.554 2.748 -0.196 0.00 0.00 +0.000 HD BRANCH 5 9 ATOM 9 O UNK A 1 -2.232 4.439 -1.696 0.00 0.00 -0.428 OA BRANCH 9 10 ATOM 10 C UNK A 1 -2.691 5.405 -2.648 0.00 0.00 +0.237 C BRANCH 10 14 ATOM 11 C UNK A 1 -0.994 9.228 -1.690 0.00 0.00 +0.000 A ATOM 12 C UNK A 1 -0.321 8.361 -2.551 0.00 0.00 -0.000 A ATOM 13 C UNK A 1 -0.872 7.119 -2.862 0.00 0.00 -0.001 A ATOM 14 C UNK A 1 -2.098 6.742 -2.312 0.00 0.00 +0.021 A ATOM 15 C UNK A 1 -2.771 7.609 -1.451 0.00 0.00 -0.001 A ATOM 16 C UNK A 1 -2.219 8.851 -1.140 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 4 7 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C UNK A 1 2.383 -0.513 -1.403 0.00 0.00 +0.201 C BRANCH 17 18 ATOM 18 N UNK A 1 2.846 0.829 -1.672 0.00 0.00 -0.159 N ATOM 19 H UNK A 1 2.751 1.525 -0.940 0.00 0.00 +0.000 HD ATOM 20 C UNK A 0 3.411 1.218 -2.869 0.00 0.00 +0.422 C ATOM 21 O UNK A 0 3.592 0.496 -3.844 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O UNK A 0 3.744 2.542 -2.812 0.00 0.00 -0.428 OA BRANCH 22 23 ATOM 23 C UNK A 0 4.344 3.086 -3.992 0.00 0.00 +0.237 C BRANCH 23 24 ATOM 24 C UNK A 0 4.645 4.538 -3.763 0.00 0.00 +0.021 A ATOM 25 C UNK A 0 5.879 4.919 -3.236 0.00 0.00 -0.001 A ATOM 26 C UNK A 0 6.159 6.269 -3.023 0.00 0.00 -0.000 A ATOM 27 C UNK A 0 5.206 7.238 -3.337 0.00 0.00 +0.000 A ATOM 28 C UNK A 0 3.972 6.857 -3.864 0.00 0.00 -0.000 A ATOM 29 C UNK A 0 3.691 5.507 -4.077 0.00 0.00 -0.001 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 30 ATOM 30 C UNK A 1 2.620 -0.866 0.077 0.00 0.00 +0.384 C ATOM 31 O UNK A 1 3.547 -0.242 0.663 0.00 0.00 -0.244 OA ATOM 32 O UNK A 1 1.846 -1.758 0.531 0.00 0.00 -0.244 OA ENDBRANCH 17 30 ENDBRANCH 1 17 TORSDOF 13 ENDMDL MODEL 1600 REMARK Name = DCSD001778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -3.096 -5.802 1.840 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -3.419 -4.817 2.497 0.00 0.00 -0.225 OA ATOM 3 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H UNK A 1 -3.437 -7.164 0.330 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.947 -6.524 2.053 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 0 -1.108 -6.077 3.103 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 0 1.741 -5.069 -1.045 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 1.681 -6.427 -0.716 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 1.210 -6.779 0.538 0.00 0.00 -0.004 A ATOM 10 C UNK A 0 0.797 -5.787 1.457 0.00 0.00 -0.015 A ATOM 11 C UNK A 0 0.334 -6.428 2.757 0.00 0.00 +0.088 C ATOM 12 C UNK A 0 0.521 -7.907 2.452 0.00 0.00 -0.015 A ATOM 13 C UNK A 0 0.266 -8.993 3.274 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 0.528 -10.271 2.776 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 1.039 -10.447 1.480 0.00 0.00 +0.000 A ATOM 16 C UNK A 0 1.300 -9.348 0.656 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 0.860 -4.441 1.137 0.00 0.00 -0.004 A ATOM 18 C UNK A 0 1.040 -8.080 1.149 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 1.335 -4.086 -0.128 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C UNK A 1 -5.185 -5.995 -1.200 0.00 0.00 +0.384 C ATOM 22 O UNK A 1 -4.100 -6.079 -1.839 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 -6.374 -6.034 -1.634 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C UNK A 1 -6.249 -6.422 1.095 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C UNK A 1 -6.356 -7.940 0.902 0.00 0.00 +0.004 C BRANCH 25 26 ATOM 26 C UNK A 1 -7.504 -8.523 1.734 0.00 0.00 +0.024 C BRANCH 26 27 ATOM 27 C UNK A 1 -7.677 -10.023 1.520 0.00 0.00 +0.119 C BRANCH 27 28 ATOM 28 N UNK A 1 -6.511 -10.773 1.900 0.00 0.00 -0.169 N ATOM 29 H UNK A 1 -6.447 -11.104 2.862 0.00 0.00 +0.000 HD ATOM 30 C UNK A 1 -5.470 -11.072 1.040 0.00 0.00 +0.421 C ATOM 31 O UNK A 1 -5.405 -10.744 -0.141 0.00 0.00 -0.225 OA BRANCH 30 32 ATOM 32 O UNK A 1 -4.514 -11.793 1.698 0.00 0.00 -0.441 OA BRANCH 32 33 ATOM 33 C UNK A 1 -3.373 -12.173 0.920 0.00 0.00 +0.138 C ATOM 34 C UNK A 1 -3.844 -13.047 -0.241 0.00 0.00 +0.044 C ATOM 35 C UNK A 1 -2.433 -12.955 1.835 0.00 0.00 +0.044 C ATOM 36 C UNK A 1 -2.691 -10.905 0.406 0.00 0.00 +0.044 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 12 ENDMDL MODEL 1601 REMARK Name = DCSD001779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 17 O LIG 1 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.170 -6.118 -1.307 0.00 0.00 -0.159 N ATOM 19 H LIG 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA LIG 1 -3.958 -6.792 -2.313 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LIG 1 -5.455 -6.531 -2.070 0.00 0.00 +0.384 C ATOM 22 OXT LIG 1 -6.123 -7.564 -1.772 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.844 -5.336 -2.185 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -3.498 -6.405 -3.723 0.00 0.00 +0.033 C ATOM 25 C LIG 1 -4.250 -7.159 -4.813 0.00 0.00 +0.002 C ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 6 ENDMDL MODEL 1602 REMARK Name = DCSD001781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.988 -6.616 -0.799 0.00 0.00 +0.421 C ATOM 17 O LIG 1 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.170 -6.118 -1.307 0.00 0.00 -0.169 N ATOM 19 H LIG 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -3.958 -6.792 -2.313 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 -3.557 -6.393 -3.731 0.00 0.00 +0.035 C BRANCH 21 22 ATOM 22 C LIG 1 -3.740 -4.905 -4.026 0.00 0.00 +0.116 C BRANCH 22 23 ATOM 23 C LIG 1 -3.394 -4.446 -5.446 0.00 0.00 +0.365 C ATOM 24 O LIG 1 -3.068 -5.351 -6.263 0.00 0.00 -0.246 OA ATOM 25 O LIG 1 -3.464 -3.195 -5.621 0.00 0.00 -0.246 OA ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 7 ENDMDL MODEL 1603 REMARK Name = DCSD001782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ASN A 1 1.135 -1.787 -0.510 0.00 0.00 +0.210 C ENDROOT BRANCH 1 2 ATOM 2 N ASN A 1 0.087 -2.484 -1.225 0.00 0.00 -0.158 N ATOM 3 H ASN A 1 -0.330 -3.299 -0.789 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.375 -2.101 -2.465 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 0.027 -1.143 -3.117 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -1.360 -2.957 -2.871 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 -1.938 -2.680 -4.152 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 -2.570 -1.289 -4.111 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 -3.001 -3.745 -4.417 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -0.836 -2.747 -5.208 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C ASN A 1 0.855 -1.843 1.005 0.00 0.00 +0.385 C ATOM 12 OXT ASN A 1 0.613 -0.718 1.532 0.00 0.00 -0.244 OA ATOM 13 O ASN A 1 0.892 -2.984 1.542 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB ASN A 1 2.496 -2.338 -0.935 0.00 0.00 +0.122 C BRANCH 14 15 ATOM 15 CG ASN A 1 3.666 -1.590 -0.320 0.00 0.00 +0.263 C ATOM 16 OD1 ASN A 1 3.546 -0.618 0.419 0.00 0.00 -0.272 OA ATOM 17 ND2 ASN A 1 4.882 -2.119 -0.696 0.00 0.00 -0.088 N ATOM 18 HD21 ASN A 1 5.764 -1.735 -0.374 0.00 0.00 +0.000 HD ATOM 19 HD22 ASN A 1 4.933 -2.919 -1.318 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 1604 REMARK Name = DCSD001783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.375 -2.101 -2.465 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 0.027 -1.143 -3.117 0.00 0.00 -0.225 OA ATOM 3 N ASN A 1 0.087 -2.484 -1.225 0.00 0.00 -0.158 N ATOM 4 H ASN A 1 -0.330 -3.299 -0.789 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.360 -2.957 -2.871 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -1.938 -2.680 -4.152 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 -4.961 -5.609 -4.985 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -5.298 -4.427 -4.324 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -4.315 -3.475 -4.053 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 -2.995 -3.705 -4.444 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -2.659 -4.886 -5.105 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 -3.642 -5.838 -5.375 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA ASN A 1 1.135 -1.787 -0.510 0.00 0.00 +0.210 C BRANCH 13 14 ATOM 14 C ASN A 1 0.855 -1.843 1.005 0.00 0.00 +0.385 C ATOM 15 OXT ASN A 1 0.613 -0.718 1.532 0.00 0.00 -0.244 OA ATOM 16 O ASN A 1 0.892 -2.984 1.542 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB ASN A 1 2.496 -2.338 -0.935 0.00 0.00 +0.122 C BRANCH 17 18 ATOM 18 CG ASN A 1 3.666 -1.590 -0.320 0.00 0.00 +0.263 C ATOM 19 OD1 ASN A 1 3.546 -0.618 0.419 0.00 0.00 -0.272 OA ATOM 20 ND2 ASN A 1 4.882 -2.119 -0.696 0.00 0.00 -0.088 N ATOM 21 HD21 ASN A 1 5.764 -1.735 -0.374 0.00 0.00 +0.000 HD ATOM 22 HD22 ASN A 1 4.933 -2.919 -1.318 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 1605 REMARK Name = DCSD001787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.026 -3.094 3.463 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.276 -2.216 3.260 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 -4.098 -2.666 2.410 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -3.343 -1.165 3.957 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -2.018 -3.631 4.807 0.00 0.00 -0.120 NA ATOM 6 H1 LIG 1 -2.895 -3.834 5.250 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -1.154 -3.975 5.183 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.693 -2.396 3.185 0.00 0.00 +0.140 C BRANCH 8 9 ATOM 9 C LIG 1 -0.561 -1.929 1.751 0.00 0.00 +0.319 C ATOM 10 O LIG 1 -1.120 -2.436 0.789 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 O LIG 1 0.296 -0.865 1.710 0.00 0.00 -0.444 OA ATOM 12 C LIG 1 0.539 -0.320 0.409 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1606 REMARK Name = DCSD001788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 2 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 4 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.208 C BRANCH 5 6 ATOM 6 C LIG 1 -5.557 -4.637 1.165 0.00 0.00 +0.338 C ATOM 7 O LIG 1 -6.554 -3.983 0.877 0.00 0.00 -0.248 OA BRANCH 6 8 ATOM 8 O LIG 1 -4.751 -4.407 2.239 0.00 0.00 -0.442 OA BRANCH 8 9 ATOM 9 C LIG 1 -5.127 -3.309 3.076 0.00 0.00 +0.235 C BRANCH 9 13 ATOM 10 C LIG 1 -2.317 -2.977 6.300 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.094 -2.289 5.107 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -3.008 -2.397 4.059 0.00 0.00 -0.001 A ATOM 13 C LIG 1 -4.145 -3.193 4.204 0.00 0.00 +0.021 A ATOM 14 C LIG 1 -4.367 -3.881 5.396 0.00 0.00 -0.001 A ATOM 15 C LIG 1 -3.453 -3.773 6.445 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 16 ATOM 16 C LIG 1 -6.133 -6.903 0.212 0.00 0.00 +0.147 C BRANCH 16 17 ATOM 17 C LIG 1 -6.599 -7.625 1.486 0.00 0.00 +0.367 C ATOM 18 O LIG 1 -6.022 -7.308 2.562 0.00 0.00 -0.246 OA ATOM 19 O LIG 1 -7.523 -8.467 1.291 0.00 0.00 -0.246 OA ENDBRANCH 16 17 ENDBRANCH 5 16 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 20 21 ATOM 21 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 21 22 ATOM 22 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 23 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 24 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 25 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 26 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 27 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ATOM 29 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 31 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 32 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 33 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 34 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 10 ENDMDL MODEL 1607 REMARK Name = DCSD001789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ASP A 1 -2.093 -0.464 -0.142 0.00 0.00 +0.211 C ENDROOT BRANCH 1 2 ATOM 2 N ASP A 1 -2.064 -1.361 0.992 0.00 0.00 -0.175 N ATOM 3 H ASP A 1 -2.638 -1.137 1.798 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -1.291 -2.512 1.034 0.00 0.00 +0.359 C ATOM 5 O UNK A 0 -0.552 -2.905 0.132 0.00 0.00 -0.247 OA ATOM 6 N UNK A 0 -1.443 -3.193 2.228 0.00 0.00 -0.068 N ATOM 7 H UNK A 0 -0.942 -4.056 2.408 0.00 0.00 +0.000 HD ATOM 8 H UNK A 0 -2.059 -2.854 2.960 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C ASP A 1 -3.496 0.128 -0.384 0.00 0.00 +0.385 C ATOM 10 OXT ASP A 1 -4.466 -0.539 0.071 0.00 0.00 -0.244 OA ATOM 11 O ASP A 1 -3.510 1.236 -0.993 0.00 0.00 -0.244 OA ENDBRANCH 1 9 BRANCH 1 12 ATOM 12 CB ASP A 1 -0.951 0.547 -0.057 0.00 0.00 +0.147 C BRANCH 12 13 ATOM 13 CG ASP A 1 -0.962 1.578 1.081 0.00 0.00 +0.367 C ATOM 14 OD2 ASP A 1 -1.993 1.527 1.812 0.00 0.00 -0.246 OA ATOM 15 OD1 ASP A 1 0.035 2.346 1.161 0.00 0.00 -0.246 OA ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 1608 REMARK Name = DCSD001790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ASP A 1 -0.671 -1.496 1.358 0.00 0.00 +0.187 C ENDROOT BRANCH 1 2 ATOM 2 N ASP A 1 -2.064 -1.361 0.992 0.00 0.00 -0.206 NA ATOM 3 H ASP A 1 -2.611 -2.102 1.438 0.00 0.00 +0.000 HD ATOM 4 C ACE A 0 -2.244 -1.449 -0.454 0.00 0.00 +0.108 C ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C ASP A 1 0.210 -0.406 0.718 0.00 0.00 +0.381 C ATOM 6 OXT ASP A 1 1.051 -0.803 -0.138 0.00 0.00 -0.244 OA ATOM 7 O ASP A 1 -0.030 0.773 1.108 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB ASP A 1 -0.526 -1.663 2.870 0.00 0.00 +0.143 C BRANCH 8 9 ATOM 9 CG ASP A 1 0.865 -1.962 3.450 0.00 0.00 +0.367 C ATOM 10 OD2 ASP A 1 1.069 -1.447 4.588 0.00 0.00 -0.246 OA ATOM 11 OD1 ASP A 1 1.633 -2.671 2.745 0.00 0.00 -0.246 OA ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1609 REMARK Name = DCSD001791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.023 4.288 1.309 0.00 0.00 -0.080 S ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.162 3.472 2.476 0.00 0.00 +0.099 C BRANCH 2 3 ATOM 3 C LIG 1 3.558 4.099 2.506 0.00 0.00 +0.202 C BRANCH 3 4 ATOM 4 N LIG 1 3.534 5.441 3.035 0.00 0.00 -0.120 NA ATOM 5 H LIG 1 2.883 5.663 3.769 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 4.290 6.066 2.814 0.00 0.00 +0.000 HD ENDBRANCH 3 4 BRANCH 3 7 ATOM 7 C LIG 1 4.244 4.024 1.146 0.00 0.00 +0.336 C ATOM 8 O LIG 1 4.624 5.020 0.539 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 4.367 2.741 0.705 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 4.995 2.579 -0.571 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 S LIG 1 -0.685 3.178 1.567 0.00 0.00 -0.080 S BRANCH 11 12 ATOM 12 C LIG 1 -0.469 1.875 0.331 0.00 0.00 +0.099 C BRANCH 12 13 ATOM 13 C LIG 1 -1.624 0.871 0.295 0.00 0.00 +0.202 C BRANCH 13 14 ATOM 14 N LIG 1 -2.852 1.479 -0.156 0.00 0.00 -0.120 NA ATOM 15 H LIG 1 -2.810 2.200 -0.855 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -3.726 1.042 0.078 0.00 0.00 +0.000 HD ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 -1.789 0.146 1.626 0.00 0.00 +0.336 C ATOM 18 O LIG 1 -2.827 0.184 2.277 0.00 0.00 -0.248 OA BRANCH 17 19 ATOM 19 O LIG 1 -0.658 -0.524 1.987 0.00 0.00 -0.443 OA ATOM 20 C LIG 1 -0.724 -1.227 3.232 0.00 0.00 +0.256 C ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 11 ENDMDL MODEL 1610 REMARK Name = DCSD001792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -2.384 -2.296 5.773 0.00 0.00 +0.095 C ENDROOT BRANCH 1 5 ATOM 2 C UNK A 1 -2.024 -1.527 1.506 0.00 0.00 +0.000 A ATOM 3 C UNK A 1 -2.865 -0.736 2.289 0.00 0.00 -0.000 A ATOM 4 C UNK A 1 -2.980 -0.983 3.657 0.00 0.00 -0.003 A ATOM 5 C UNK A 1 -2.255 -2.021 4.242 0.00 0.00 -0.006 A ATOM 6 C UNK A 1 -1.414 -2.812 3.459 0.00 0.00 -0.003 A ATOM 7 C UNK A 1 -1.299 -2.565 2.091 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK A 1 -2.369 -3.819 6.110 0.00 0.00 -0.006 A ATOM 9 C UNK A 1 -1.859 -4.257 7.332 0.00 0.00 -0.003 A ATOM 10 C UNK A 1 -1.845 -5.619 7.634 0.00 0.00 -0.000 A ATOM 11 C UNK A 1 -2.341 -6.542 6.714 0.00 0.00 +0.000 A ATOM 12 C UNK A 1 -2.851 -6.104 5.492 0.00 0.00 -0.000 A ATOM 13 C UNK A 1 -2.865 -4.743 5.190 0.00 0.00 -0.003 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C UNK A 1 -1.340 -1.493 6.610 0.00 0.00 -0.006 A ATOM 15 C UNK A 1 -1.646 -1.097 7.912 0.00 0.00 -0.003 A ATOM 16 C UNK A 1 -0.714 -0.379 8.660 0.00 0.00 -0.000 A ATOM 17 C UNK A 1 0.525 -0.056 8.106 0.00 0.00 +0.000 A ATOM 18 C UNK A 1 0.832 -0.452 6.804 0.00 0.00 -0.000 A ATOM 19 C UNK A 1 -0.101 -1.170 6.056 0.00 0.00 -0.003 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 S UNK A 1 -4.005 -1.677 6.273 0.00 0.00 -0.127 S BRANCH 20 21 ATOM 21 C UNK A 1 -5.028 -2.728 5.190 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C UNK A 1 -6.441 -2.182 4.963 0.00 0.00 +0.212 C BRANCH 22 23 ATOM 23 N UNK A 1 -7.117 -2.906 3.912 0.00 0.00 -0.158 N ATOM 24 H UNK A 1 -7.725 -3.676 4.175 0.00 0.00 +0.000 HD ATOM 25 C UNK A 0 -6.984 -2.612 2.571 0.00 0.00 +0.421 C ATOM 26 O UNK A 0 -6.290 -1.716 2.100 0.00 0.00 -0.225 OA BRANCH 25 27 ATOM 27 O UNK A 0 -7.746 -3.472 1.829 0.00 0.00 -0.441 OA BRANCH 27 28 ATOM 28 C UNK A 0 -7.705 -3.283 0.414 0.00 0.00 +0.138 C ATOM 29 C UNK A 0 -8.216 -1.879 0.095 0.00 0.00 +0.044 C ATOM 30 C UNK A 0 -8.608 -4.340 -0.218 0.00 0.00 +0.044 C ATOM 31 C UNK A 0 -6.262 -3.458 -0.058 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 32 ATOM 32 C UNK A 1 -7.313 -2.019 6.225 0.00 0.00 +0.385 C ATOM 33 O UNK A 1 -7.671 -0.839 6.498 0.00 0.00 -0.244 OA ATOM 34 O UNK A 1 -7.597 -3.094 6.829 0.00 0.00 -0.244 OA ENDBRANCH 22 32 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 10 ENDMDL MODEL 1611 REMARK Name = DCSD001793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.761 -1.485 -5.678 0.00 0.00 +0.191 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.720 -0.164 -6.252 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 4.582 0.273 -6.533 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.836 0.212 -6.550 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 5.038 -1.726 -4.885 0.00 0.00 +0.335 C ATOM 6 O LIG 1 5.869 -0.846 -4.685 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 5.134 -3.011 -4.442 0.00 0.00 -0.448 OA BRANCH 7 8 ATOM 8 C LIG 1 6.310 -3.322 -3.688 0.00 0.00 +0.209 C ATOM 9 C LIG 1 6.260 -4.778 -3.275 0.00 0.00 +0.051 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 2.510 -1.787 -4.844 0.00 0.00 +0.042 C BRANCH 10 11 ATOM 11 C LIG 1 2.351 -0.903 -3.602 0.00 0.00 +0.112 C BRANCH 11 12 ATOM 12 C LIG 1 1.074 -1.211 -2.852 0.00 0.00 +0.317 C ATOM 13 O LIG 1 0.242 -2.043 -3.187 0.00 0.00 -0.250 OA BRANCH 12 14 ATOM 14 O LIG 1 1.005 -0.409 -1.748 0.00 0.00 -0.449 OA BRANCH 14 15 ATOM 15 C LIG 1 -0.158 -0.583 -0.932 0.00 0.00 +0.209 C ATOM 16 C LIG 1 -0.084 0.371 0.241 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 9 ENDMDL MODEL 1612 REMARK Name = DCSD001794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.761 -1.485 -5.678 0.00 0.00 +0.191 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.720 -0.164 -6.252 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 4.582 0.273 -6.533 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.836 0.212 -6.550 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 5.038 -1.726 -4.885 0.00 0.00 +0.334 C ATOM 6 O LIG 1 5.869 -0.846 -4.685 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 5.134 -3.011 -4.442 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 6.310 -3.322 -3.688 0.00 0.00 +0.136 C ATOM 9 C LIG 1 7.533 -3.081 -4.572 0.00 0.00 +0.044 C ATOM 10 C LIG 1 6.221 -4.792 -3.284 0.00 0.00 +0.044 C ATOM 11 C LIG 1 6.346 -2.426 -2.451 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 2.510 -1.787 -4.844 0.00 0.00 +0.042 C BRANCH 12 13 ATOM 13 C LIG 1 2.351 -0.903 -3.602 0.00 0.00 +0.112 C BRANCH 13 14 ATOM 14 C LIG 1 1.074 -1.211 -2.852 0.00 0.00 +0.317 C ATOM 15 O LIG 1 0.242 -2.043 -3.187 0.00 0.00 -0.250 OA BRANCH 14 16 ATOM 16 O LIG 1 1.005 -0.409 -1.748 0.00 0.00 -0.456 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.158 -0.583 -0.932 0.00 0.00 +0.136 C ATOM 18 C LIG 1 -1.394 -0.268 -1.773 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -0.045 0.387 0.242 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -0.192 -2.028 -0.435 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 9 ENDMDL MODEL 1613 REMARK Name = DCSD001795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.761 -1.485 -5.678 0.00 0.00 +0.191 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.720 -0.164 -6.252 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 4.582 0.273 -6.533 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.836 0.212 -6.550 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 5.038 -1.726 -4.885 0.00 0.00 +0.335 C ATOM 6 O LIG 1 5.869 -0.846 -4.685 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 5.134 -3.011 -4.442 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 6.310 -3.322 -3.688 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 2.510 -1.787 -4.844 0.00 0.00 +0.042 C BRANCH 9 10 ATOM 10 C LIG 1 2.351 -0.903 -3.602 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 1.074 -1.211 -2.852 0.00 0.00 +0.317 C ATOM 12 O LIG 1 0.242 -2.043 -3.187 0.00 0.00 -0.250 OA BRANCH 11 13 ATOM 13 O LIG 1 1.005 -0.409 -1.748 0.00 0.00 -0.444 OA ATOM 14 C LIG 1 -0.158 -0.583 -0.932 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 7 ENDMDL MODEL 1614 REMARK Name = DCSD001796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.761 -1.485 -5.678 0.00 0.00 +0.331 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.181 -2.625 -6.453 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 4.759 -2.478 -7.263 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 4.065 -3.547 -6.068 0.00 0.00 +0.136 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 3.578 -0.242 -6.538 0.00 0.00 +0.335 C ATOM 6 O LIG 1 3.150 -0.290 -7.686 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 3.945 0.895 -5.883 0.00 0.00 -0.443 OA BRANCH 7 8 ATOM 8 C LIG 1 3.806 2.111 -6.624 0.00 0.00 +0.244 C BRANCH 8 9 ATOM 9 C LIG 1 4.248 3.261 -5.767 0.00 0.00 +0.021 A ATOM 10 C LIG 1 5.582 3.670 -5.785 0.00 0.00 -0.140 A ATOM 11 C LIG 1 5.994 4.738 -4.988 0.00 0.00 -0.003 A ATOM 12 C LIG 1 5.073 5.397 -4.173 0.00 0.00 -0.003 A ATOM 13 C LIG 1 3.740 4.987 -4.156 0.00 0.00 -0.043 A ATOM 14 C LIG 1 3.328 3.919 -4.952 0.00 0.00 -0.140 A ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 15 ATOM 15 C LIG 1 2.510 -1.787 -4.844 0.00 0.00 +0.083 C BRANCH 15 16 ATOM 16 C LIG 1 2.351 -0.903 -3.602 0.00 0.00 +0.112 C BRANCH 16 17 ATOM 17 C LIG 1 3.493 -1.091 -2.628 0.00 0.00 +0.317 C ATOM 18 O LIG 1 3.780 -2.142 -2.071 0.00 0.00 -0.250 OA BRANCH 17 19 ATOM 19 O LIG 1 4.144 0.101 -2.474 0.00 0.00 -0.444 OA BRANCH 19 20 ATOM 20 C LIG 1 5.256 0.084 -1.573 0.00 0.00 +0.235 C BRANCH 20 24 ATOM 21 C LIG 1 6.978 4.010 -1.403 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.962 3.655 -0.516 0.00 0.00 -0.000 A ATOM 23 C LIG 1 5.402 2.378 -0.572 0.00 0.00 -0.001 A ATOM 24 C LIG 1 5.859 1.457 -1.514 0.00 0.00 +0.021 A ATOM 25 C LIG 1 6.875 1.812 -2.401 0.00 0.00 -0.001 A ATOM 26 C LIG 1 7.435 3.088 -2.346 0.00 0.00 -0.000 A ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 11 ENDMDL MODEL 1615 REMARK Name = DCSD001797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.550 1.036 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.246 0.907 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.653 2.164 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.252 -9.282 2.269 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.565 -8.508 1.129 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.041 1.507 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.426 -7.082 3.002 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.419 -6.031 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.138 -6.314 5.242 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.126 -7.629 5.659 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.687 4.746 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.118 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.407 3.418 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.541 -10.474 -0.223 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.202 C BRANCH 20 21 ATOM 21 C LIG 1 -6.097 -6.948 0.160 0.00 0.00 +0.384 C ATOM 22 OXT LIG 1 -6.497 -7.180 -1.014 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -6.425 -7.515 1.243 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.566 -4.683 1.238 0.00 0.00 +0.045 C BRANCH 24 25 ATOM 25 C LIG 1 -6.828 -4.001 0.702 0.00 0.00 +0.112 C BRANCH 25 26 ATOM 26 C LIG 1 -6.613 -3.418 -0.676 0.00 0.00 +0.317 C ATOM 27 O LIG 1 -7.229 -3.740 -1.683 0.00 0.00 -0.250 OA BRANCH 26 28 ATOM 28 O LIG 1 -5.628 -2.474 -0.608 0.00 0.00 -0.456 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.311 -1.823 -1.843 0.00 0.00 +0.136 C ATOM 30 C LIG 1 -4.832 -2.877 -2.840 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -4.205 -0.810 -1.558 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -6.566 -1.118 -2.356 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 10 ENDMDL MODEL 1616 REMARK Name = DCSD001798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.435 0.072 3.342 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 0.352 0.893 3.802 0.00 0.00 -0.225 OA ATOM 3 N GLN A 1 -0.103 -1.007 2.551 0.00 0.00 -0.159 N ATOM 4 H GLN A 1 -0.851 -1.615 2.232 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.786 0.096 3.544 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -2.278 1.170 4.354 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 -6.540 0.825 4.699 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -5.712 0.199 5.630 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -4.326 0.311 5.518 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 -3.769 1.050 4.474 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -4.597 1.676 3.543 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 -5.983 1.564 3.656 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA GLN A 1 1.249 -1.321 2.149 0.00 0.00 +0.202 C BRANCH 13 14 ATOM 14 C GLN A 1 1.249 -1.928 0.734 0.00 0.00 +0.384 C ATOM 15 OXT GLN A 1 1.825 -1.258 -0.166 0.00 0.00 -0.244 OA ATOM 16 O GLN A 1 0.667 -3.049 0.648 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB GLN A 1 1.941 -2.211 3.188 0.00 0.00 +0.043 C BRANCH 17 18 ATOM 18 CG GLN A 1 3.394 -2.522 2.821 0.00 0.00 +0.091 C BRANCH 18 19 ATOM 19 CD GLN A 1 4.053 -3.455 3.819 0.00 0.00 +0.261 C ATOM 20 OE1 GLN A 1 3.488 -3.909 4.809 0.00 0.00 -0.272 OA ATOM 21 NE2 GLN A 1 5.361 -3.735 3.488 0.00 0.00 -0.088 N ATOM 22 HE21 GLN A 1 5.945 -4.344 4.052 0.00 0.00 +0.000 HD ATOM 23 HE22 GLN A 1 5.755 -3.317 2.651 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 8 ENDMDL MODEL 1617 REMARK Name = DCSD001799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.667 0.476 5.864 0.00 0.00 +0.116 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.220 -0.914 4.729 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -2.080 -1.495 4.172 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -0.814 -1.042 4.542 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -0.687 -0.008 5.469 0.00 0.00 -0.000 A ATOM 6 C LIG 1 -1.826 0.573 6.026 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -3.092 0.120 5.656 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.796 2.035 6.150 0.00 0.00 -0.000 A ATOM 9 C LIG 1 1.733 2.500 7.073 0.00 0.00 -0.002 A ATOM 10 C LIG 1 1.846 3.867 7.323 0.00 0.00 -0.000 A ATOM 11 C LIG 1 1.022 4.770 6.651 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.085 4.305 5.728 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -0.028 2.938 5.477 0.00 0.00 -0.002 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 1.145 -0.370 7.112 0.00 0.00 -0.000 A ATOM 15 C LIG 1 2.311 -1.132 7.032 0.00 0.00 -0.002 A ATOM 16 C LIG 1 2.733 -1.879 8.131 0.00 0.00 -0.000 A ATOM 17 C LIG 1 1.990 -1.864 9.311 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.824 -1.103 9.392 0.00 0.00 -0.000 A ATOM 19 C LIG 1 0.402 -0.356 8.292 0.00 0.00 -0.002 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 N LIG 1 1.692 0.289 4.764 0.00 0.00 -0.197 NA ATOM 21 H LIG 1 2.556 0.642 5.127 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 C LIG 1 1.262 1.019 3.603 0.00 0.00 +0.204 C BRANCH 22 23 ATOM 23 C LIG 1 2.068 0.466 2.440 0.00 0.00 +0.382 C ATOM 24 O LIG 1 2.780 1.313 1.829 0.00 0.00 -0.244 OA ATOM 25 O LIG 1 1.917 -0.769 2.221 0.00 0.00 -0.244 OA ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 6 ENDMDL MODEL 1618 REMARK Name = DCSD001800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 3.706 -0.541 -1.887 0.00 0.00 -0.428 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.402 -0.376 -2.260 0.00 0.00 +0.422 C ATOM 3 O LIG 1 2.037 0.198 -3.281 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 1.573 -0.950 -1.319 0.00 0.00 -0.157 N ATOM 5 H LIG 1 2.001 -1.397 -0.514 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 C LIG 1 0.132 -0.950 -1.413 0.00 0.00 +0.232 C BRANCH 6 7 ATOM 7 C LIG 1 -0.367 -1.681 -0.178 0.00 0.00 +0.387 C ATOM 8 O LIG 1 -1.064 -2.709 -0.407 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 -0.034 -1.161 0.924 0.00 0.00 -0.244 OA ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 4.685 0.008 -2.777 0.00 0.00 +0.237 C BRANCH 10 14 ATOM 11 C LIG 1 8.599 -0.754 -1.196 0.00 0.00 +0.000 A ATOM 12 C LIG 1 8.003 -1.676 -2.055 0.00 0.00 -0.000 A ATOM 13 C LIG 1 6.730 -1.428 -2.569 0.00 0.00 -0.001 A ATOM 14 C LIG 1 6.054 -0.258 -2.224 0.00 0.00 +0.021 A ATOM 15 C LIG 1 6.651 0.664 -1.364 0.00 0.00 -0.001 A ATOM 16 C LIG 1 7.924 0.416 -0.850 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 1619 REMARK Name = DCSD001801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.116 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.005 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.003 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 2.382 0.057 4.751 0.00 0.00 -0.202 NA ATOM 9 H LIG 1 1.906 0.909 4.438 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 2.338 0.011 6.212 0.00 0.00 +0.203 C BRANCH 10 11 ATOM 11 C LIG 1 3.057 1.262 6.690 0.00 0.00 +0.382 C ATOM 12 O LIG 1 4.064 1.055 7.425 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 2.552 2.353 6.303 0.00 0.00 -0.244 OA ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1620 REMARK Name = DCSD001802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HYP A 1 1.012 0.204 -0.666 0.00 0.00 +0.178 C ATOM 2 N HYP A 1 0.500 1.309 0.158 0.00 0.00 -0.206 NA ATOM 3 H HYP A 1 -0.061 1.959 -0.366 0.00 0.00 +0.000 HD ATOM 4 CD HYP A 1 -0.262 0.656 1.226 0.00 0.00 +0.122 C ATOM 5 CG HYP A 1 -0.992 -0.456 0.500 0.00 0.00 +0.171 C ATOM 6 CB HYP A 1 0.029 -0.948 -0.516 0.00 0.00 +0.063 C ENDROOT BRANCH 1 7 ATOM 7 C HYP A 1 1.080 0.732 -2.082 0.00 0.00 +0.380 C ATOM 8 OXT HYP A 1 2.239 0.750 -2.585 0.00 0.00 -0.244 OA ATOM 9 O HYP A 1 -0.024 1.085 -2.579 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 5 10 ATOM 10 OD HYP A 1 -1.368 -1.498 1.380 0.00 0.00 -0.222 OA ATOM 11 HD HYP A 1 -1.751 -2.200 0.832 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 1621 REMARK Name = DCSD001803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HYP A 1 1.012 0.204 -0.666 0.00 0.00 +0.178 C ATOM 2 N HYP A 1 0.500 1.309 0.158 0.00 0.00 -0.206 NA ATOM 3 H HYP A 1 -0.061 1.959 -0.366 0.00 0.00 +0.000 HD ATOM 4 CD HYP A 1 -0.262 0.656 1.226 0.00 0.00 +0.122 C ATOM 5 CG HYP A 1 -0.992 -0.456 0.500 0.00 0.00 +0.171 C ATOM 6 CB HYP A 1 0.029 -0.948 -0.516 0.00 0.00 +0.063 C ENDROOT BRANCH 1 7 ATOM 7 C HYP A 1 1.080 0.732 -2.082 0.00 0.00 +0.380 C ATOM 8 OXT HYP A 1 2.239 0.750 -2.585 0.00 0.00 -0.244 OA ATOM 9 O HYP A 1 -0.024 1.085 -2.579 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 5 10 ATOM 10 OD HYP A 1 -1.368 -1.498 1.380 0.00 0.00 -0.222 OA ATOM 11 HD HYP A 1 -1.751 -2.200 0.832 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 1622 REMARK Name = DCSD001804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.063 -0.454 -0.924 0.00 0.00 +0.182 C ATOM 2 N LIG 1 -2.958 0.270 -1.818 0.00 0.00 -0.269 N ATOM 3 C LIG 1 -4.295 0.409 -1.241 0.00 0.00 +0.127 C ATOM 4 C LIG 1 -4.139 -0.024 0.211 0.00 0.00 +0.174 C ATOM 5 C LIG 1 -2.565 0.677 -3.082 0.00 0.00 +0.227 C ATOM 6 O LIG 1 -1.425 0.539 -3.528 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 -3.637 1.332 -3.917 0.00 0.00 +0.095 C ATOM 8 C LIG 1 -2.970 -1.007 0.173 0.00 0.00 +0.066 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -1.013 0.441 -0.293 0.00 0.00 +0.383 C ATOM 10 O LIG 1 -0.632 1.403 -1.017 0.00 0.00 -0.244 OA ATOM 11 O LIG 1 -0.655 0.112 0.872 0.00 0.00 -0.244 OA ENDBRANCH 1 9 BRANCH 4 12 ATOM 12 O LIG 1 -3.811 1.111 1.004 0.00 0.00 -0.221 OA ATOM 13 H LIG 1 -4.587 1.694 0.990 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 1623 REMARK Name = DCSD001805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.341 1.214 -0.140 0.00 0.00 +0.184 C ATOM 2 N LIG 1 -0.106 -0.165 0.277 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -1.311 -0.977 0.165 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -2.282 -0.122 -0.635 0.00 0.00 +0.174 C ATOM 5 C LIG 1 1.078 -0.661 0.800 0.00 0.00 +0.405 C ATOM 6 O LIG 1 1.222 -1.810 1.211 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 -1.856 1.311 -0.310 0.00 0.00 +0.066 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.323 1.549 -1.462 0.00 0.00 +0.383 C ATOM 9 O LIG 1 1.128 2.522 -1.419 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -0.011 0.817 -2.434 0.00 0.00 -0.244 OA ENDBRANCH 1 8 BRANCH 4 11 ATOM 11 O LIG 1 -2.110 -0.391 -2.021 0.00 0.00 -0.221 OA ATOM 12 H LIG 1 -2.395 -1.308 -2.164 0.00 0.00 +0.000 HD ENDBRANCH 4 11 BRANCH 5 13 ATOM 13 O LIG 1 2.073 0.280 0.805 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 3.336 -0.146 1.328 0.00 0.00 +0.138 C ATOM 15 C LIG 1 3.142 -0.568 2.784 0.00 0.00 +0.044 C ATOM 16 C LIG 1 4.295 1.039 1.236 0.00 0.00 +0.044 C ATOM 17 C LIG 1 3.842 -1.315 0.484 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 1624 REMARK Name = DCSD001806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.329 1.205 -0.174 0.00 0.00 +0.180 C ATOM 2 N LIG 1 -0.106 -0.165 0.277 0.00 0.00 -0.235 N ATOM 3 C LIG 1 -1.322 -0.965 0.201 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -2.292 -0.120 -0.611 0.00 0.00 +0.174 C ATOM 5 C LIG 1 1.078 -0.661 0.800 0.00 0.00 +0.405 C ATOM 6 O LIG 1 1.213 -1.801 1.240 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 -1.845 1.315 -0.331 0.00 0.00 +0.066 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.323 1.497 -1.512 0.00 0.00 +0.336 C ATOM 9 O LIG 1 1.026 0.701 -2.120 0.00 0.00 -0.248 OA BRANCH 8 10 ATOM 10 O LIG 1 0.003 2.762 -1.909 0.00 0.00 -0.443 OA ATOM 11 C LIG 1 0.557 3.171 -3.163 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 12 ATOM 12 O LIG 1 -2.139 -0.428 -1.992 0.00 0.00 -0.221 OA ATOM 13 H LIG 1 -2.436 -1.345 -2.108 0.00 0.00 +0.000 HD ENDBRANCH 4 12 BRANCH 5 14 ATOM 14 O LIG 1 2.084 0.268 0.769 0.00 0.00 -0.442 OA BRANCH 14 15 ATOM 15 C LIG 1 3.348 -0.159 1.289 0.00 0.00 +0.138 C ATOM 16 C LIG 1 3.166 -0.540 2.758 0.00 0.00 +0.044 C ATOM 17 C LIG 1 4.319 1.011 1.154 0.00 0.00 +0.044 C ATOM 18 C LIG 1 3.831 -1.356 0.472 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 1625 REMARK Name = DCSD001807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LEU A 1 0.258 -4.736 1.874 0.00 0.00 -0.159 N ATOM 2 H LEU A 1 -0.731 -4.581 2.039 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 0.679 -6.019 1.604 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 1.835 -6.364 1.384 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA LEU A 1 1.149 -3.596 1.935 0.00 0.00 +0.201 C BRANCH 5 6 ATOM 6 C LEU A 1 1.719 -3.453 3.356 0.00 0.00 +0.384 C ATOM 7 OXT LEU A 1 2.965 -3.624 3.471 0.00 0.00 -0.244 OA ATOM 8 O LEU A 1 0.863 -3.165 4.240 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB LEU A 1 0.418 -2.332 1.462 0.00 0.00 +0.033 C BRANCH 9 10 ATOM 10 CG LEU A 1 -0.238 -2.441 0.069 0.00 0.00 +0.002 C ATOM 11 CD2 LEU A 1 -0.997 -1.171 -0.319 0.00 0.00 +0.000 C ATOM 12 CD1 LEU A 1 0.834 -2.744 -0.982 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O UNK A 0 -0.394 -6.865 1.616 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C UNK A 0 -0.107 -8.242 1.350 0.00 0.00 +0.138 C ATOM 15 C UNK A 0 0.506 -8.350 -0.046 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 -1.426 -9.009 1.418 0.00 0.00 +0.044 C ATOM 17 C UNK A 0 0.866 -8.750 2.412 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 1626 REMARK Name = DCSD001808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.793 -5.191 -0.906 0.00 0.00 +0.335 C ATOM 2 O LIG 1 3.701 -5.462 -0.130 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 2.787 -5.449 -2.248 0.00 0.00 -0.443 OA BRANCH 3 4 ATOM 4 C LIG 1 3.959 -6.090 -2.759 0.00 0.00 +0.244 C BRANCH 4 8 ATOM 5 C LIG 1 3.498 -6.693 -6.981 0.00 0.00 -0.003 A ATOM 6 C LIG 1 4.073 -5.516 -6.503 0.00 0.00 -0.003 A ATOM 7 C LIG 1 4.223 -5.320 -5.130 0.00 0.00 -0.140 A ATOM 8 C LIG 1 3.798 -6.302 -4.235 0.00 0.00 +0.021 A ATOM 9 C LIG 1 3.223 -7.479 -4.713 0.00 0.00 -0.140 A ATOM 10 C LIG 1 3.074 -7.675 -6.086 0.00 0.00 -0.043 A ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 C LIG 1 1.516 -4.465 -0.530 0.00 0.00 +0.331 C BRANCH 11 12 ATOM 12 N LIG 1 1.178 -4.899 0.801 0.00 0.00 -0.121 NA ATOM 13 H LIG 1 0.548 -4.340 1.353 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 1.406 -5.838 1.082 0.00 0.00 +0.136 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 1.729 -2.951 -0.619 0.00 0.00 +0.072 C BRANCH 15 16 ATOM 16 C LIG 1 2.061 -2.428 -2.031 0.00 0.00 +0.002 C ATOM 17 C LIG 1 2.317 -0.921 -2.049 0.00 0.00 +0.000 C ATOM 18 C LIG 1 0.916 -2.767 -2.990 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 1627 REMARK Name = DCSD001809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.516 -4.465 -0.530 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.178 -4.899 0.801 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 0.548 -4.340 1.353 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 1.406 -5.838 1.082 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.793 -5.191 -0.906 0.00 0.00 +0.335 C ATOM 6 O LIG 1 3.701 -5.462 -0.130 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 2.787 -5.449 -2.248 0.00 0.00 -0.448 OA BRANCH 7 8 ATOM 8 C LIG 1 3.959 -6.090 -2.759 0.00 0.00 +0.209 C ATOM 9 C LIG 1 3.796 -6.303 -4.248 0.00 0.00 +0.051 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 1.729 -2.951 -0.619 0.00 0.00 +0.030 C BRANCH 10 11 ATOM 11 C LIG 1 2.061 -2.428 -2.031 0.00 0.00 +0.002 C ATOM 12 C LIG 1 2.317 -0.921 -2.049 0.00 0.00 +0.000 C ATOM 13 C LIG 1 0.916 -2.767 -2.990 0.00 0.00 +0.000 C ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 1628 REMARK Name = DCSD001810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.516 -4.465 -0.530 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.709 -5.210 -0.837 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 3.596 -4.876 -0.496 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.623 -6.143 -1.204 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.468 -4.902 -1.535 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -0.559 -5.508 -1.259 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 0.878 -4.557 -2.792 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 0.007 -4.954 -3.856 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 1.729 -2.951 -0.619 0.00 0.00 +0.030 C BRANCH 9 10 ATOM 10 C LIG 1 0.490 -2.104 -0.267 0.00 0.00 +0.002 C ATOM 11 C LIG 1 0.745 -0.604 -0.428 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.051 -2.401 1.169 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1629 REMARK Name = DCSD001811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LYS A 1 2.383 -0.513 -1.403 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LYS A 1 2.897 0.928 -1.572 0.00 0.00 +0.382 C ATOM 3 OXT LYS A 1 3.294 1.511 -0.524 0.00 0.00 -0.244 OA ATOM 4 O LYS A 1 2.851 1.363 -2.759 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LYS A 1 3.247 -1.432 -2.109 0.00 0.00 -0.121 NA ATOM 6 H1 LYS A 1 4.226 -1.221 -2.177 0.00 0.00 +0.000 HD ATOM 7 H2 LYS A 1 2.898 -2.346 -2.336 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB LYS A 1 0.923 -0.688 -1.838 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 CG LYS A 1 -0.036 0.232 -1.071 0.00 0.00 +0.004 C BRANCH 9 10 ATOM 10 CD LYS A 1 -1.474 0.074 -1.574 0.00 0.00 +0.021 C BRANCH 10 11 ATOM 11 CE LYS A 1 -2.464 0.932 -0.792 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 NZ LYS A 1 -3.817 0.767 -1.248 0.00 0.00 -0.131 NA ATOM 13 HZ1 LYS A 1 -4.577 0.940 -0.607 0.00 0.00 +0.000 HD ATOM 14 HZ2 LYS A 1 -3.997 0.684 -2.236 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 7 ENDMDL MODEL 1630 REMARK Name = DCSD001812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 2.383 -0.513 -1.403 0.00 0.00 +0.141 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 2.846 0.829 -1.672 0.00 0.00 -0.165 N ATOM 3 H UNK A 1 2.751 1.525 -0.940 0.00 0.00 +0.062 HD ATOM 4 C UNK A 0 3.411 1.218 -2.869 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 3.592 0.496 -3.844 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 3.744 2.542 -2.812 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 4.344 3.086 -3.992 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 5.642 2.331 -4.271 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 4.628 4.563 -3.725 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 3.362 2.929 -5.153 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK A 1 2.620 -0.866 0.077 0.00 0.00 +0.070 C ATOM 12 O UNK A 1 3.547 -0.242 0.663 0.00 0.00 -0.547 OA ATOM 13 O UNK A 1 1.846 -1.758 0.531 0.00 0.00 -0.547 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C UNK A 1 0.923 -0.688 -1.838 0.00 0.00 +0.034 C BRANCH 14 15 ATOM 15 C UNK A 1 -0.036 0.232 -1.071 0.00 0.00 +0.210 C BRANCH 15 16 ATOM 16 C UNK A 1 -1.474 0.074 -1.574 0.00 0.00 +0.468 C BRANCH 16 17 ATOM 17 C UNK A 1 -2.464 0.932 -0.792 0.00 0.00 +0.125 C BRANCH 17 18 ATOM 18 N UNK A 1 -2.176 2.336 -0.891 0.00 0.00 -0.169 N ATOM 19 H UNK A 1 -1.554 2.748 -0.196 0.00 0.00 +0.062 HD ATOM 20 C UNK A 1 -2.692 3.164 -1.872 0.00 0.00 +0.421 C ATOM 21 O UNK A 1 -3.450 2.815 -2.772 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O UNK A 1 -2.232 4.439 -1.696 0.00 0.00 -0.441 OA BRANCH 22 23 ATOM 23 C UNK A 1 -2.691 5.405 -2.648 0.00 0.00 +0.138 C ATOM 24 C UNK A 1 -2.230 4.974 -4.039 0.00 0.00 +0.044 C ATOM 25 C UNK A 1 -2.074 6.751 -2.271 0.00 0.00 +0.044 C ATOM 26 C UNK A 1 -4.216 5.473 -2.576 0.00 0.00 +0.249 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 11 ENDMDL MODEL 1631 REMARK Name = DCSD001813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -3.712 -7.366 1.715 0.00 0.00 +0.421 C ATOM 2 O UNK A 1 -4.651 -7.948 2.247 0.00 0.00 -0.225 OA ATOM 3 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.169 N ATOM 4 H UNK A 1 -2.957 -5.943 0.428 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 1 -2.391 -7.652 1.963 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 1 -2.135 -8.688 2.895 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 1 1.579 -5.321 3.993 0.00 0.00 +0.000 A ATOM 8 C UNK A 1 1.793 -6.033 2.809 0.00 0.00 -0.000 A ATOM 9 C UNK A 1 1.032 -7.167 2.577 0.00 0.00 -0.004 A ATOM 10 C UNK A 1 0.062 -7.587 3.515 0.00 0.00 -0.015 A ATOM 11 C UNK A 1 -0.627 -8.855 3.034 0.00 0.00 +0.088 C ATOM 12 C UNK A 1 0.064 -9.091 1.698 0.00 0.00 -0.015 A ATOM 13 C UNK A 1 -0.146 -10.117 0.791 0.00 0.00 -0.004 A ATOM 14 C UNK A 1 0.622 -10.132 -0.374 0.00 0.00 -0.000 A ATOM 15 C UNK A 1 1.583 -9.136 -0.615 0.00 0.00 +0.000 A ATOM 16 C UNK A 1 1.795 -8.105 0.305 0.00 0.00 -0.000 A ATOM 17 C UNK A 1 -0.149 -6.887 4.692 0.00 0.00 -0.004 A ATOM 18 C UNK A 1 1.033 -8.089 1.462 0.00 0.00 -0.004 A ATOM 19 C UNK A 1 0.618 -5.744 4.926 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C UNK A 1 -5.590 -6.538 -0.913 0.00 0.00 +0.024 C BRANCH 21 22 ATOM 22 C UNK A 1 -4.608 -6.471 -2.087 0.00 0.00 +0.004 C BRANCH 22 23 ATOM 23 C UNK A 1 -5.132 -7.261 -3.293 0.00 0.00 +0.034 C BRANCH 23 24 ATOM 24 C UNK A 1 -4.203 -7.166 -4.509 0.00 0.00 +0.201 C BRANCH 24 25 ATOM 25 N UNK A 1 -3.058 -8.035 -4.354 0.00 0.00 -0.159 N ATOM 26 H UNK A 1 -3.179 -8.897 -3.833 0.00 0.00 +0.000 HD ATOM 27 C UNK A 0 -1.812 -7.758 -4.875 0.00 0.00 +0.421 C ATOM 28 O UNK A 0 -1.512 -6.761 -5.525 0.00 0.00 -0.225 OA BRANCH 27 29 ATOM 29 O UNK A 0 -0.947 -8.767 -4.559 0.00 0.00 -0.441 OA BRANCH 29 30 ATOM 30 C UNK A 0 0.394 -8.613 -5.038 0.00 0.00 +0.138 C ATOM 31 C UNK A 0 0.360 -8.542 -6.564 0.00 0.00 +0.044 C ATOM 32 C UNK A 0 1.190 -9.831 -4.575 0.00 0.00 +0.044 C ATOM 33 C UNK A 0 0.978 -7.332 -4.446 0.00 0.00 +0.044 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 34 ATOM 34 C UNK A 1 -4.917 -7.467 -5.840 0.00 0.00 +0.384 C ATOM 35 O UNK A 1 -4.915 -6.544 -6.701 0.00 0.00 -0.244 OA ATOM 36 O UNK A 1 -5.434 -8.620 -5.906 0.00 0.00 -0.244 OA ENDBRANCH 24 34 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 12 ENDMDL MODEL 1632 REMARK Name = DCSD001814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -0.036 0.232 -1.071 0.00 0.00 +0.004 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 -1.474 0.074 -1.574 0.00 0.00 +0.024 C BRANCH 2 3 ATOM 3 C UNK A 1 -2.464 0.932 -0.792 0.00 0.00 +0.119 C BRANCH 3 6 ATOM 4 C UNK A 1 -2.692 3.164 -1.872 0.00 0.00 +0.421 C ATOM 5 O UNK A 1 -3.450 2.815 -2.772 0.00 0.00 -0.225 OA ATOM 6 N UNK A 1 -2.176 2.336 -0.891 0.00 0.00 -0.169 N ATOM 7 H UNK A 1 -1.554 2.748 -0.196 0.00 0.00 +0.000 HD BRANCH 4 8 ATOM 8 O UNK A 1 -2.232 4.439 -1.696 0.00 0.00 -0.428 OA BRANCH 8 9 ATOM 9 C UNK A 1 -2.691 5.405 -2.648 0.00 0.00 +0.237 C BRANCH 9 13 ATOM 10 C UNK A 1 -0.994 9.228 -1.690 0.00 0.00 +0.000 A ATOM 11 C UNK A 1 -0.321 8.361 -2.551 0.00 0.00 -0.000 A ATOM 12 C UNK A 1 -0.872 7.119 -2.862 0.00 0.00 -0.001 A ATOM 13 C UNK A 1 -2.098 6.742 -2.312 0.00 0.00 +0.021 A ATOM 14 C UNK A 1 -2.771 7.609 -1.451 0.00 0.00 -0.001 A ATOM 15 C UNK A 1 -2.219 8.851 -1.140 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 4 8 ENDBRANCH 3 6 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C UNK A 1 0.923 -0.688 -1.838 0.00 0.00 +0.034 C BRANCH 16 17 ATOM 17 C UNK A 1 2.383 -0.513 -1.403 0.00 0.00 +0.201 C BRANCH 17 18 ATOM 18 N UNK A 1 2.846 0.829 -1.672 0.00 0.00 -0.159 N ATOM 19 H UNK A 1 2.751 1.525 -0.940 0.00 0.00 +0.000 HD ATOM 20 C UNK A 0 3.411 1.218 -2.869 0.00 0.00 +0.421 C ATOM 21 O UNK A 0 3.592 0.496 -3.844 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O UNK A 0 3.744 2.542 -2.812 0.00 0.00 -0.441 OA BRANCH 22 23 ATOM 23 C UNK A 0 4.344 3.086 -3.992 0.00 0.00 +0.138 C ATOM 24 C UNK A 0 5.642 2.331 -4.271 0.00 0.00 +0.044 C ATOM 25 C UNK A 0 4.628 4.563 -3.725 0.00 0.00 +0.044 C ATOM 26 C UNK A 0 3.362 2.929 -5.153 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 27 ATOM 27 C UNK A 1 2.620 -0.866 0.077 0.00 0.00 +0.384 C ATOM 28 O UNK A 1 3.547 -0.242 0.663 0.00 0.00 -0.244 OA ATOM 29 O UNK A 1 1.846 -1.758 0.531 0.00 0.00 -0.244 OA ENDBRANCH 17 27 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 12 ENDMDL MODEL 1633 REMARK Name = DCSD001815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -6.536 -8.678 -1.873 0.00 0.00 +0.034 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 -5.979 -7.991 -0.620 0.00 0.00 +0.004 C BRANCH 2 3 ATOM 3 C UNK A 1 -5.590 -6.538 -0.913 0.00 0.00 +0.024 C BRANCH 3 4 ATOM 4 C UNK A 1 -5.086 -5.807 0.328 0.00 0.00 +0.119 C BRANCH 4 7 ATOM 5 C UNK A 1 -6.999 -4.774 1.541 0.00 0.00 +0.421 C ATOM 6 O UNK A 1 -7.125 -3.796 0.812 0.00 0.00 -0.225 OA ATOM 7 N UNK A 1 -6.064 -5.776 1.390 0.00 0.00 -0.169 N ATOM 8 H UNK A 1 -6.064 -6.536 2.064 0.00 0.00 +0.000 HD BRANCH 5 9 ATOM 9 O UNK A 1 -7.788 -5.021 2.638 0.00 0.00 -0.433 OA BRANCH 9 10 ATOM 10 C UNK A 1 -8.798 -4.067 2.915 0.00 0.00 +0.219 C BRANCH 10 15 ATOM 11 C UNK A 1 -13.257 -2.504 4.919 0.00 0.00 +0.000 A ATOM 12 C UNK A 1 -12.186 -2.455 5.816 0.00 0.00 -0.000 A ATOM 13 C UNK A 1 -11.023 -3.133 5.489 0.00 0.00 -0.004 A ATOM 14 C UNK A 1 -10.926 -3.852 4.276 0.00 0.00 -0.015 A ATOM 15 C UNK A 1 -9.560 -4.512 4.158 0.00 0.00 +0.088 C ATOM 16 C UNK A 1 -8.891 -4.062 5.449 0.00 0.00 -0.015 A ATOM 17 C UNK A 1 -7.617 -4.358 5.905 0.00 0.00 -0.004 A ATOM 18 C UNK A 1 -7.221 -3.837 7.138 0.00 0.00 -0.000 A ATOM 19 C UNK A 1 -8.094 -3.037 7.894 0.00 0.00 +0.000 A ATOM 20 C UNK A 1 -9.381 -2.744 7.432 0.00 0.00 -0.000 A ATOM 21 C UNK A 1 -11.987 -3.908 3.387 0.00 0.00 -0.004 A ATOM 22 C UNK A 1 -9.774 -3.262 6.208 0.00 0.00 -0.004 A ATOM 23 C UNK A 1 -13.159 -3.224 3.717 0.00 0.00 -0.000 A ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 4 7 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C UNK A 1 -6.881 -10.153 -1.634 0.00 0.00 +0.201 C BRANCH 24 25 ATOM 25 N UNK A 1 -8.133 -10.283 -0.925 0.00 0.00 -0.159 N ATOM 26 H UNK A 1 -8.985 -10.377 -1.469 0.00 0.00 +0.000 HD ATOM 27 C UNK A 0 -8.236 -10.288 0.450 0.00 0.00 +0.422 C ATOM 28 O UNK A 0 -7.303 -10.184 1.239 0.00 0.00 -0.225 OA BRANCH 27 29 ATOM 29 O UNK A 0 -9.547 -10.426 0.812 0.00 0.00 -0.433 OA BRANCH 29 30 ATOM 30 C UNK A 0 -9.807 -10.447 2.220 0.00 0.00 +0.219 C BRANCH 30 31 ATOM 31 C UNK A 0 -10.048 -9.031 2.698 0.00 0.00 +0.088 C ATOM 32 C UNK A 0 -11.494 -8.591 2.522 0.00 0.00 -0.015 A ATOM 33 C UNK A 0 -12.052 -8.222 3.767 0.00 0.00 -0.004 A ATOM 34 C UNK A 0 -11.052 -8.399 4.798 0.00 0.00 -0.004 A ATOM 35 C UNK A 0 -11.115 -8.176 6.163 0.00 0.00 -0.000 A ATOM 36 C UNK A 0 -9.976 -8.436 6.932 0.00 0.00 +0.000 A ATOM 37 C UNK A 0 -8.796 -8.909 6.335 0.00 0.00 -0.000 A ATOM 38 C UNK A 0 -8.732 -9.133 4.958 0.00 0.00 -0.004 A ATOM 39 C UNK A 0 -13.362 -7.777 3.849 0.00 0.00 -0.000 A ATOM 40 C UNK A 0 -14.111 -7.701 2.672 0.00 0.00 +0.000 A ATOM 41 C UNK A 0 -13.552 -8.064 1.435 0.00 0.00 -0.000 A ATOM 42 C UNK A 0 -12.232 -8.512 1.352 0.00 0.00 -0.004 A ATOM 43 C UNK A 0 -9.864 -8.880 4.202 0.00 0.00 -0.015 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 44 ATOM 44 C UNK A 1 -6.920 -10.982 -2.931 0.00 0.00 +0.384 C ATOM 45 O UNK A 1 -6.116 -11.953 -3.003 0.00 0.00 -0.244 OA ATOM 46 O UNK A 1 -7.764 -10.579 -3.783 0.00 0.00 -0.244 OA ENDBRANCH 24 44 ENDBRANCH 1 24 TORSDOF 13 ENDMDL MODEL 1634 REMARK Name = DCSD001816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -2.855 3.075 -2.026 0.00 0.00 +0.421 C ATOM 2 O UNK 1 -3.641 2.627 -2.854 0.00 0.00 -0.225 OA ATOM 3 N UNK 1 -2.248 2.348 -1.018 0.00 0.00 -0.169 N ATOM 4 H UNK 1 -1.612 2.837 -0.391 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK 1 -2.449 4.379 -1.968 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK 1 -3.004 5.250 -2.961 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK 1 -1.447 9.205 -2.379 0.00 0.00 +0.000 A ATOM 8 C UNK 1 -0.779 8.308 -3.212 0.00 0.00 -0.000 A ATOM 9 C UNK 1 -1.285 7.022 -3.401 0.00 0.00 -0.001 A ATOM 10 C UNK 1 -2.460 6.634 -2.757 0.00 0.00 +0.021 A ATOM 11 C UNK 1 -3.128 7.531 -1.924 0.00 0.00 -0.001 A ATOM 12 C UNK 1 -2.622 8.817 -1.736 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 C UNK 1 -2.462 0.943 -0.802 0.00 0.00 +0.119 C BRANCH 13 14 ATOM 14 C UNK 1 -1.474 0.074 -1.574 0.00 0.00 +0.024 C BRANCH 14 15 ATOM 15 C UNK 1 -0.020 0.333 -1.165 0.00 0.00 +0.004 C BRANCH 15 16 ATOM 16 C UNK 1 0.940 -0.597 -1.917 0.00 0.00 +0.031 C BRANCH 16 17 ATOM 17 C UNK 1 2.411 -0.326 -1.578 0.00 0.00 +0.194 C BRANCH 17 18 ATOM 18 N UNK 1 3.279 -1.256 -2.264 0.00 0.00 -0.121 NA ATOM 19 H UNK 1 4.242 -1.007 -2.402 0.00 0.00 +0.000 HD ATOM 20 H UNK 1 2.965 -2.199 -2.403 0.00 0.00 +0.000 HD ENDBRANCH 17 18 BRANCH 17 21 ATOM 21 C UNK 1 2.844 1.121 -1.880 0.00 0.00 +0.382 C ATOM 22 O UNK 1 3.267 1.797 -0.901 0.00 0.00 -0.244 OA ATOM 23 O UNK 1 2.714 1.462 -3.091 0.00 0.00 -0.244 OA ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 10 ENDMDL MODEL 1635 REMARK Name = DCSD001817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.947 -3.527 -7.733 0.00 0.00 +0.421 C ATOM 2 O LIG 1 -6.148 -4.712 -7.490 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -4.707 -2.915 -7.773 0.00 0.00 -0.169 N ATOM 4 H LIG 1 -4.671 -1.920 -7.986 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -6.926 -2.614 -8.006 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 -8.267 -3.115 -7.998 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 -10.967 0.094 -8.901 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -10.439 -0.684 -9.931 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -9.562 -1.728 -9.637 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -9.212 -1.993 -8.313 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -9.740 -1.214 -7.283 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -10.617 -0.171 -7.577 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 C LIG 1 -3.466 -3.599 -7.530 0.00 0.00 +0.119 C BRANCH 13 14 ATOM 14 C LIG 1 -3.058 -3.582 -6.060 0.00 0.00 +0.024 C BRANCH 14 15 ATOM 15 C LIG 1 -2.844 -2.165 -5.519 0.00 0.00 +0.004 C BRANCH 15 16 ATOM 16 C LIG 1 -2.443 -2.192 -4.039 0.00 0.00 +0.030 C BRANCH 16 17 ATOM 17 C LIG 1 -2.162 -0.794 -3.478 0.00 0.00 +0.190 C BRANCH 17 18 ATOM 18 N LIG 1 -1.066 -0.163 -4.170 0.00 0.00 -0.121 NA ATOM 19 H LIG 1 -1.008 0.841 -4.178 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 -0.281 -0.724 -4.454 0.00 0.00 +0.000 HD ENDBRANCH 17 18 BRANCH 17 21 ATOM 21 C LIG 1 -3.421 0.061 -3.550 0.00 0.00 +0.335 C ATOM 22 O LIG 1 -3.478 1.102 -4.196 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 -4.448 -0.468 -2.826 0.00 0.00 -0.443 OA ATOM 24 C LIG 1 -5.671 0.276 -2.845 0.00 0.00 +0.256 C ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 11 ENDMDL MODEL 1636 REMARK Name = DCSD001818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.674 -0.870 -3.616 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.533 -0.417 -4.373 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 -0.338 0.569 -4.419 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 0.155 -1.089 -4.668 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -2.807 0.148 -3.669 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -2.749 1.168 -4.349 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -3.863 -0.211 -2.887 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 -4.973 0.693 -2.885 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 -2.168 -2.232 -4.117 0.00 0.00 +0.030 C BRANCH 9 10 ATOM 10 C LIG 1 -2.626 -2.193 -5.579 0.00 0.00 +0.004 C BRANCH 10 11 ATOM 11 C LIG 1 -3.055 -3.583 -6.061 0.00 0.00 +0.021 C BRANCH 11 12 ATOM 12 C LIG 1 -3.525 -3.586 -7.513 0.00 0.00 +0.109 C BRANCH 12 13 ATOM 13 N LIG 1 -3.904 -4.894 -7.973 0.00 0.00 -0.131 NA ATOM 14 H LIG 1 -4.547 -4.976 -8.745 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -3.377 -5.696 -7.665 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 8 ENDMDL MODEL 1637 REMARK Name = DCSD001819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 2.383 -0.513 -1.403 0.00 0.00 +0.274 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 3.411 1.218 -2.869 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 3.592 0.496 -3.844 0.00 0.00 -0.225 OA ATOM 4 N UNK A 1 2.846 0.829 -1.672 0.00 0.00 -0.159 N ATOM 5 H UNK A 1 2.751 1.525 -0.940 0.00 0.00 +0.001 HD BRANCH 2 6 ATOM 6 O UNK A 0 3.744 2.542 -2.812 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C UNK A 0 4.344 3.086 -3.992 0.00 0.00 +0.238 C BRANCH 7 11 ATOM 8 C UNK A 0 5.206 7.238 -3.337 0.00 0.00 +0.001 A ATOM 9 C UNK A 0 6.159 6.269 -3.023 0.00 0.00 +0.017 A ATOM 10 C UNK A 0 5.879 4.919 -3.236 0.00 0.00 -0.001 A ATOM 11 C UNK A 0 4.645 4.538 -3.763 0.00 0.00 +0.021 A ATOM 12 C UNK A 0 3.691 5.507 -4.077 0.00 0.00 +0.001 A ATOM 13 C UNK A 0 3.972 6.857 -3.864 0.00 0.00 +0.017 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C UNK A 1 2.620 -0.866 0.077 0.00 0.00 +0.384 C ATOM 15 O UNK A 1 3.547 -0.242 0.663 0.00 0.00 -0.244 OA ATOM 16 O UNK A 1 1.846 -1.758 0.531 0.00 0.00 -0.244 OA ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 C UNK A 1 0.923 -0.688 -1.838 0.00 0.00 +0.068 C BRANCH 17 18 ATOM 18 C UNK A 1 -0.036 0.232 -1.071 0.00 0.00 -0.144 C BRANCH 18 19 ATOM 19 C UNK A 1 -1.474 0.074 -1.574 0.00 0.00 +0.024 C BRANCH 19 20 ATOM 20 C UNK A 1 -2.464 0.932 -0.792 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 N UNK A 1 -2.176 2.336 -0.891 0.00 0.00 -0.169 N ATOM 22 H UNK A 1 -1.554 2.748 -0.196 0.00 0.00 +0.000 HD ATOM 23 C UNK A 1 -2.692 3.164 -1.872 0.00 0.00 +0.421 C ATOM 24 O UNK A 1 -3.450 2.815 -2.772 0.00 0.00 -0.225 OA BRANCH 23 25 ATOM 25 O UNK A 1 -2.232 4.439 -1.696 0.00 0.00 -0.441 OA BRANCH 25 26 ATOM 26 C UNK A 1 -2.691 5.405 -2.648 0.00 0.00 +0.138 C ATOM 27 C UNK A 1 -2.230 4.974 -4.039 0.00 0.00 +0.044 C ATOM 28 C UNK A 1 -2.074 6.751 -2.271 0.00 0.00 +0.044 C ATOM 29 C UNK A 1 -4.216 5.473 -2.576 0.00 0.00 +0.044 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 12 ENDMDL MODEL 1638 REMARK Name = DCSD001820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.465 -1.189 -1.785 0.00 0.00 +0.191 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -4.390 -0.587 -0.857 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 -5.275 -0.253 -1.198 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -4.229 -0.694 0.130 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -2.050 -1.192 -1.220 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -1.765 -0.664 -0.149 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -1.167 -1.837 -2.034 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 0.187 -1.881 -1.573 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 -3.488 -0.473 -3.142 0.00 0.00 +0.042 C BRANCH 9 10 ATOM 10 C LIG 1 -2.995 0.970 -3.041 0.00 0.00 +0.060 C BRANCH 10 11 ATOM 11 S LIG 1 -3.042 1.778 -4.668 0.00 0.00 -0.139 S ATOM 12 C LIG 1 -1.483 1.139 -5.322 0.00 0.00 +0.069 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 6 ENDMDL MODEL 1639 REMARK Name = DCSD001821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.198 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.088 -1.889 -0.424 0.00 0.00 -0.195 N ATOM 3 H LIG 1 3.878 -1.357 -1.265 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 5.358 -1.788 0.118 0.00 0.00 +0.242 C ATOM 5 O LIG 1 5.766 -2.361 1.121 0.00 0.00 -0.273 OA ATOM 6 C LIG 1 6.273 -0.883 -0.637 0.00 0.00 +0.096 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 1.670 -2.082 -0.013 0.00 0.00 +0.337 C ATOM 8 O LIG 1 0.661 -2.566 0.489 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 1.704 -0.954 -0.777 0.00 0.00 -0.447 OA BRANCH 9 10 ATOM 10 C LIG 1 0.444 -0.310 -0.990 0.00 0.00 +0.209 C ATOM 11 C LIG 1 0.656 0.916 -1.852 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.059 C BRANCH 12 16 ATOM 13 C LIG 1 2.330 -4.487 -4.621 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.635 -4.312 -4.159 0.00 0.00 -0.000 A ATOM 15 C LIG 1 3.881 -4.201 -2.791 0.00 0.00 -0.004 A ATOM 16 C LIG 1 2.823 -4.266 -1.884 0.00 0.00 -0.020 A ATOM 17 C LIG 1 1.519 -4.441 -2.346 0.00 0.00 -0.004 A ATOM 18 C LIG 1 1.272 -4.551 -3.714 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1640 REMARK Name = DCSD001822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.088 -1.889 -0.424 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 3.979 -0.889 -0.415 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 4.980 -2.305 -0.630 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.670 -2.082 -0.013 0.00 0.00 +0.335 C ATOM 6 O LIG 1 1.349 -1.432 -1.002 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 0.873 -2.314 1.067 0.00 0.00 -0.448 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.437 -1.740 1.008 0.00 0.00 +0.209 C ATOM 9 C LIG 1 -1.187 -2.090 2.275 0.00 0.00 +0.051 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C BRANCH 10 14 ATOM 11 C LIG 1 0.236 -6.828 1.376 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.108 -6.095 0.240 0.00 0.00 -0.000 A ATOM 13 C LIG 1 0.818 -5.225 -0.336 0.00 0.00 -0.004 A ATOM 14 C LIG 1 2.088 -5.089 0.224 0.00 0.00 -0.020 A ATOM 15 C LIG 1 2.432 -5.822 1.360 0.00 0.00 -0.004 A ATOM 16 C LIG 1 1.506 -6.692 1.936 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 1641 REMARK Name = DCSD001823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.109 -1.899 -0.397 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 4.010 -0.898 -0.390 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 5.002 -2.323 -0.583 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.681 -2.069 -0.046 0.00 0.00 +0.335 C ATOM 6 O LIG 1 1.518 -1.036 -0.688 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 0.694 -2.763 0.588 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 -0.623 -2.215 0.474 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C BRANCH 9 13 ATOM 10 C LIG 1 2.431 -4.477 -4.638 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.725 -4.315 -4.145 0.00 0.00 -0.000 A ATOM 12 C LIG 1 3.939 -4.207 -2.771 0.00 0.00 -0.004 A ATOM 13 C LIG 1 2.859 -4.262 -1.890 0.00 0.00 -0.020 A ATOM 14 C LIG 1 1.564 -4.425 -2.384 0.00 0.00 -0.004 A ATOM 15 C LIG 1 1.351 -4.532 -3.758 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1642 REMARK Name = DCSD001824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.109 -1.899 -0.397 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 4.010 -0.898 -0.390 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 5.002 -2.323 -0.583 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.681 -2.069 -0.046 0.00 0.00 +0.335 C ATOM 6 O LIG 1 1.518 -1.036 -0.688 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 0.694 -2.763 0.588 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 -0.623 -2.215 0.474 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C BRANCH 9 13 ATOM 10 C LIG 1 2.431 -4.477 -4.638 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.725 -4.315 -4.145 0.00 0.00 -0.000 A ATOM 12 C LIG 1 3.939 -4.207 -2.771 0.00 0.00 -0.004 A ATOM 13 C LIG 1 2.859 -4.262 -1.890 0.00 0.00 -0.020 A ATOM 14 C LIG 1 1.564 -4.425 -2.384 0.00 0.00 -0.004 A ATOM 15 C LIG 1 1.351 -4.532 -3.758 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1643 REMARK Name = DCSD001825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.088 -1.889 -0.424 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 3.979 -0.889 -0.415 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 4.980 -2.305 -0.630 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.670 -2.082 -0.013 0.00 0.00 +0.335 C ATOM 6 O LIG 1 1.349 -1.432 -1.002 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 0.873 -2.314 1.067 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.437 -1.740 1.008 0.00 0.00 +0.136 C ATOM 9 C LIG 1 -0.298 -0.222 0.896 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -1.165 -2.120 2.295 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -1.163 -2.311 -0.209 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C BRANCH 12 16 ATOM 13 C LIG 1 1.305 -7.098 2.168 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.529 -6.445 1.210 0.00 0.00 -0.000 A ATOM 15 C LIG 1 1.108 -5.488 0.378 0.00 0.00 -0.004 A ATOM 16 C LIG 1 2.464 -5.183 0.502 0.00 0.00 -0.020 A ATOM 17 C LIG 1 3.240 -5.836 1.460 0.00 0.00 -0.004 A ATOM 18 C LIG 1 2.660 -6.793 2.293 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1644 REMARK Name = DCSD001827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PHE A 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N PHE A 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H PHE A 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C PHE A 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT PHE A 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O PHE A 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB PHE A 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 18 ATOM 15 CZ PHE A 1 -7.229 1.664 7.856 0.00 0.00 +0.000 A ATOM 16 CE2 PHE A 1 -7.267 0.613 6.940 0.00 0.00 -0.000 A ATOM 17 CD2 PHE A 1 -6.078 0.072 6.450 0.00 0.00 -0.004 A ATOM 18 CG PHE A 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 19 CD1 PHE A 1 -4.814 1.632 7.793 0.00 0.00 -0.004 A ATOM 20 CE1 PHE A 1 -6.003 2.174 8.283 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 1645 REMARK Name = DCSD001828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PHE A 1 -3.082 0.695 5.078 0.00 0.00 +0.136 C ENDROOT BRANCH 1 2 ATOM 2 N PHE A 1 -1.830 0.100 4.671 0.00 0.00 -0.167 N ATOM 3 H PHE A 1 -1.844 -0.570 3.908 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.618 0.390 5.260 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -0.441 1.173 6.187 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 0.376 -0.331 4.655 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 1.695 -0.130 5.166 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 2.067 1.341 4.987 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 2.639 -1.024 4.366 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 1.708 -0.519 6.644 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 CB PHE A 1 -4.072 -0.385 5.543 0.00 0.00 +0.051 C BRANCH 11 15 ATOM 12 CZ PHE A 1 -3.217 -1.869 9.487 0.00 0.00 +0.000 A ATOM 13 CE2 PHE A 1 -4.064 -0.774 9.323 0.00 0.00 -0.000 A ATOM 14 CD2 PHE A 1 -4.342 -0.293 8.043 0.00 0.00 -0.004 A ATOM 15 CG PHE A 1 -3.771 -0.907 6.928 0.00 0.00 -0.020 A ATOM 16 CD1 PHE A 1 -2.923 -2.002 7.093 0.00 0.00 -0.004 A ATOM 17 CE1 PHE A 1 -2.646 -2.483 8.372 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 1 11 BRANCH 1 18 ATOM 18 C PHE A 1 -3.675 1.506 3.924 0.00 0.00 +0.204 C BRANCH 18 19 ATOM 19 O PHE A 1 -2.753 2.519 3.536 0.00 0.00 -0.218 OA ATOM 20 H PHE A 1 -3.167 3.006 2.806 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 7 ENDMDL MODEL 1646 REMARK Name = DCSD001829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB PHE A 1 0.561 -0.471 0.818 0.00 0.00 +0.048 C ENDROOT BRANCH 1 5 ATOM 2 CZ PHE A 1 -1.904 -0.371 4.340 0.00 0.00 +0.000 A ATOM 3 CE2 PHE A 1 -1.998 0.649 3.394 0.00 0.00 -0.000 A ATOM 4 CD2 PHE A 1 -1.198 0.617 2.251 0.00 0.00 -0.004 A ATOM 5 CG PHE A 1 -0.304 -0.436 2.055 0.00 0.00 -0.021 A ATOM 6 CD1 PHE A 1 -0.211 -1.457 3.002 0.00 0.00 -0.004 A ATOM 7 CE1 PHE A 1 -1.010 -1.424 4.144 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CA PHE A 1 1.911 0.240 1.007 0.00 0.00 +0.129 C BRANCH 8 9 ATOM 9 N PHE A 1 2.888 -0.255 0.060 0.00 0.00 -0.130 NA ATOM 10 H1 PHE A 1 3.668 0.329 -0.176 0.00 0.00 +0.000 HD ATOM 11 H2 PHE A 1 2.877 -1.229 -0.178 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C PHE A 1 1.748 1.753 0.846 0.00 0.00 +0.201 C BRANCH 12 13 ATOM 13 O PHE A 1 3.004 2.389 1.059 0.00 0.00 -0.219 OA ATOM 14 H PHE A 1 2.855 3.341 0.948 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1647 REMARK Name = DCSD001830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.724 -1.530 -1.590 0.00 0.00 +0.182 C ATOM 2 N LIG 1 -2.103 -1.180 -1.899 0.00 0.00 -0.237 N ATOM 3 C LIG 1 -2.318 -1.078 -3.339 0.00 0.00 +0.097 C ATOM 4 C LIG 1 -0.922 -1.105 -3.941 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -3.104 -1.115 -0.942 0.00 0.00 +0.405 C ATOM 6 O LIG 1 -2.910 -1.202 0.269 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 -0.119 -1.925 -2.933 0.00 0.00 +0.033 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -0.074 -0.303 -1.025 0.00 0.00 +0.383 C ATOM 9 O LIG 1 0.352 -0.427 0.157 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -0.037 0.693 -1.800 0.00 0.00 -0.244 OA ENDBRANCH 1 8 BRANCH 5 11 ATOM 11 O LIG 1 -4.340 -0.939 -1.504 0.00 0.00 -0.442 OA BRANCH 11 12 ATOM 12 C LIG 1 -5.439 -0.858 -0.590 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -5.513 -2.164 0.199 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -6.709 -0.655 -1.415 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -5.209 0.330 0.343 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 1648 REMARK Name = DCSD001831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.724 -1.530 -1.590 0.00 0.00 +0.182 C ATOM 2 N LIG 1 -2.103 -1.180 -1.899 0.00 0.00 -0.237 N ATOM 3 C LIG 1 -2.318 -1.078 -3.339 0.00 0.00 +0.097 C ATOM 4 C LIG 1 -0.922 -1.105 -3.941 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -3.104 -1.115 -0.942 0.00 0.00 +0.405 C ATOM 6 O LIG 1 -2.910 -1.202 0.269 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 -0.119 -1.925 -2.933 0.00 0.00 +0.033 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -0.074 -0.303 -1.025 0.00 0.00 +0.383 C ATOM 9 O LIG 1 0.352 -0.427 0.157 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -0.037 0.693 -1.800 0.00 0.00 -0.244 OA ENDBRANCH 1 8 BRANCH 5 11 ATOM 11 O LIG 1 -4.340 -0.939 -1.504 0.00 0.00 -0.442 OA BRANCH 11 12 ATOM 12 C LIG 1 -5.439 -0.858 -0.590 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -5.513 -2.164 0.199 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -6.709 -0.655 -1.415 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -5.209 0.330 0.343 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 1649 REMARK Name = DCSD001832 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.772 -2.016 -0.812 0.00 0.00 +0.179 C ATOM 2 N LIG 1 0.967 -3.281 -0.114 0.00 0.00 -0.271 N ATOM 3 C LIG 1 2.301 -3.821 -0.362 0.00 0.00 +0.094 C ATOM 4 C LIG 1 3.066 -2.676 -1.007 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -0.044 -3.892 0.609 0.00 0.00 +0.227 C ATOM 6 O LIG 1 -1.157 -3.396 0.792 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 0.297 -5.239 1.193 0.00 0.00 +0.095 C ATOM 8 C LIG 1 1.975 -1.900 -1.740 0.00 0.00 +0.033 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 0.775 -0.829 0.133 0.00 0.00 +0.383 C ATOM 10 O LIG 1 -0.269 -0.120 0.097 0.00 0.00 -0.244 OA ATOM 11 O LIG 1 1.818 -0.701 0.833 0.00 0.00 -0.244 OA ENDBRANCH 1 9 TORSDOF 1 ENDMDL MODEL 1650 REMARK Name = DCSD001833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.954 0.671 -0.784 0.00 0.00 -0.443 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.475 -0.545 -1.173 0.00 0.00 +0.333 C ATOM 3 O LIG 1 -1.979 -1.294 -1.999 0.00 0.00 -0.248 OA BRANCH 2 4 ATOM 4 C LIG 1 -0.194 -0.850 -0.419 0.00 0.00 +0.171 C ATOM 5 N LIG 1 0.277 -2.148 -0.899 0.00 0.00 -0.208 NA ATOM 6 H LIG 1 -0.515 -2.688 -1.257 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 1.177 -1.886 -2.017 0.00 0.00 +0.089 C ATOM 8 C LIG 1 1.930 -0.654 -1.558 0.00 0.00 +0.021 C ATOM 9 C LIG 1 0.896 0.149 -0.779 0.00 0.00 +0.030 C ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 -3.166 1.087 -1.421 0.00 0.00 +0.235 C BRANCH 10 14 ATOM 11 C LIG 1 -4.294 4.939 0.095 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -3.469 4.844 -1.026 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -3.103 3.592 -1.518 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -3.561 2.434 -0.890 0.00 0.00 +0.021 A ATOM 15 C LIG 1 -4.386 2.529 0.231 0.00 0.00 -0.001 A ATOM 16 C LIG 1 -4.752 3.781 0.723 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 1651 REMARK Name = DCSD001834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.419 -0.203 -0.794 0.00 0.00 +0.152 C ATOM 2 N LIG 1 0.827 0.776 0.212 0.00 0.00 -0.210 NA ATOM 3 H LIG 1 0.306 1.644 0.076 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.439 0.223 1.506 0.00 0.00 +0.089 C ATOM 5 C LIG 1 -0.906 -0.405 1.207 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.707 -1.014 -0.172 0.00 0.00 +0.028 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.072 0.622 -1.960 0.00 0.00 +0.277 C ATOM 8 O LIG 1 -1.246 0.968 -2.067 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 0.906 0.922 -2.879 0.00 0.00 -0.087 N ATOM 10 H LIG 1 0.723 1.469 -3.714 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 1.848 0.583 -2.716 0.00 0.00 +0.000 HD ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 1652 REMARK Name = DCSD001835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.220 1.575 1.752 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.699 2.131 0.590 0.00 0.00 -0.203 NA ATOM 3 C LIG 1 0.184 1.113 -0.030 0.00 0.00 +0.187 A ATOM 4 N LIG 1 -0.479 0.947 -1.214 0.00 0.00 -0.190 N ATOM 5 H LIG 1 -0.653 1.751 -1.810 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -0.920 -0.309 -1.615 0.00 0.00 +0.259 A ATOM 7 N LIG 1 -0.732 -1.399 -0.897 0.00 0.00 -0.198 NA ATOM 8 C LIG 1 -0.058 -1.247 0.310 0.00 0.00 +0.162 A ATOM 9 CL LIG 1 0.170 -2.702 1.225 0.00 0.00 -0.059 Cl ATOM 10 C LIG 1 0.407 -0.085 0.789 0.00 0.00 +0.147 A ATOM 11 N LIG 1 1.077 0.290 1.914 0.00 0.00 -0.218 NA ENDROOT BRANCH 6 12 ATOM 12 N LIG 1 -1.567 -0.313 -2.823 0.00 0.00 -0.086 N ATOM 13 H LIG 1 -1.670 0.550 -3.305 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -1.909 -1.178 -3.171 0.00 0.00 +0.000 HD ENDBRANCH 6 12 TORSDOF 1 ENDMDL MODEL 1653 REMARK Name = DCSD001836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.042 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.103 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.210 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.257 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.210 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.103 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.635 -1.173 3.329 0.00 0.00 -0.086 N ATOM 8 H LIG 1 -2.884 -1.067 4.291 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -3.207 -1.694 2.697 0.00 0.00 +0.000 HD ENDBRANCH 4 7 TORSDOF 1 ENDMDL MODEL 1654 REMARK Name = DCSD001837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.242 1.553 -0.062 0.00 0.00 +0.115 C ATOM 2 N LIG 1 -1.025 1.353 0.092 0.00 0.00 -0.189 NA ATOM 3 C LIG 1 -1.533 0.073 0.045 0.00 0.00 +0.371 C ATOM 4 O LIG 1 -2.731 -0.153 0.231 0.00 0.00 -0.242 OA ATOM 5 N LIG 1 -0.666 -0.987 -0.229 0.00 0.00 -0.151 N ATOM 6 H LIG 1 -1.083 -1.912 -0.289 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 0.702 -0.906 -0.429 0.00 0.00 +0.291 C ATOM 8 O LIG 1 1.409 -1.878 -0.688 0.00 0.00 -0.265 OA ATOM 9 C LIG 1 1.248 0.477 -0.280 0.00 0.00 +0.112 C ATOM 10 BR LIG 1 2.120 0.913 -1.962 0.00 0.00 -0.042 Br ENDROOT TORSDOF 0 ENDMDL MODEL 1655 REMARK Name = DCSD001838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.083 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.283 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.172 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.259 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.107 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.636 -1.172 3.329 0.00 0.00 -0.086 N ATOM 8 H LIG 1 -2.885 -1.066 4.291 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -3.208 -1.692 2.696 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 O LIG 1 0.965 1.703 4.062 0.00 0.00 -0.265 OA ATOM 11 H LIG 1 1.690 2.131 3.584 0.00 0.00 +0.000 HD ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 1656 REMARK Name = DCSD001839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.075 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.174 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.206 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.201 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.206 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.174 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.016 1.740 4.058 0.00 0.00 -0.107 N ATOM 8 H LIG 1 0.803 1.754 5.032 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.823 2.194 3.689 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 6 10 ATOM 10 N LIG 1 0.131 0.023 -0.313 0.00 0.00 -0.107 N ATOM 11 H LIG 1 -0.456 -0.503 -0.924 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.891 0.571 -0.654 0.00 0.00 +0.000 HD ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 1657 REMARK Name = DCSD001840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.816 -0.942 -0.166 0.00 0.00 +0.136 A ATOM 2 N LIG 1 0.449 -0.903 -0.118 0.00 0.00 -0.187 N ATOM 3 H LIG 1 -0.009 -0.004 0.000 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.343 -2.050 -0.225 0.00 0.00 +0.370 A ATOM 5 O LIG 1 -1.571 -1.960 -0.175 0.00 0.00 -0.243 OA ATOM 6 N LIG 1 0.294 -3.273 -0.385 0.00 0.00 -0.170 NA ATOM 7 C LIG 1 1.588 -3.293 -0.429 0.00 0.00 +0.203 A ATOM 8 C LIG 1 2.444 -2.104 -0.320 0.00 0.00 +0.194 A ATOM 9 F LIG 1 3.777 -2.247 -0.379 0.00 0.00 -0.199 F ENDROOT BRANCH 7 10 ATOM 10 N LIG 1 2.223 -4.507 -0.588 0.00 0.00 -0.105 N ATOM 11 H LIG 1 1.660 -5.317 -0.663 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 3.212 -4.511 -0.620 0.00 0.00 +0.000 HD ENDBRANCH 7 10 TORSDOF 1 ENDMDL MODEL 1658 REMARK Name = DCSD001841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.834 2.096 1.355 0.00 0.00 +0.201 C ATOM 2 N LIG 1 1.546 1.442 0.348 0.00 0.00 -0.216 NA ATOM 3 C LIG 1 0.752 0.494 -0.014 0.00 0.00 +0.176 C ATOM 4 C LIG 1 0.887 -0.555 -1.024 0.00 0.00 +0.302 C ATOM 5 O LIG 1 1.920 -0.590 -1.675 0.00 0.00 -0.263 OA ATOM 6 N LIG 1 -0.185 -1.412 -1.139 0.00 0.00 -0.171 NA ATOM 7 C LIG 1 -1.247 -1.262 -0.368 0.00 0.00 +0.261 C ATOM 8 N LIG 1 -1.410 -0.270 0.608 0.00 0.00 -0.190 NA ATOM 9 C LIG 1 -0.458 0.575 0.785 0.00 0.00 +0.189 C ATOM 10 N LIG 1 -0.348 1.624 1.647 0.00 0.00 -0.203 NA ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -2.292 -2.144 -0.522 0.00 0.00 -0.086 N ATOM 12 H LIG 1 -2.203 -2.856 -1.205 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -3.087 -2.029 0.058 0.00 0.00 +0.000 HD ENDBRANCH 7 11 TORSDOF 1 ENDMDL MODEL 1659 REMARK Name = DCSD001842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.107 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.189 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.371 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.152 NA ATOM 5 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.283 A ATOM 6 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.088 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -2.606 -1.155 3.316 0.00 0.00 -0.242 OA ATOM 8 H LIG 1 -3.028 -1.644 2.599 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 O LIG 1 0.955 1.701 4.073 0.00 0.00 -0.265 OA ATOM 10 H LIG 1 0.577 1.631 4.960 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 C LIG 1 1.752 1.631 1.317 0.00 0.00 +0.215 C BRANCH 11 12 ATOM 12 O LIG 1 1.432 3.015 1.209 0.00 0.00 -0.215 OA ATOM 13 H LIG 1 2.218 3.454 0.848 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 6 11 TORSDOF 4 ENDMDL MODEL 1660 REMARK Name = DCSD001843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.965 0.676 1.020 0.00 0.00 +0.102 A ATOM 2 N LIG 1 3.816 0.513 2.073 0.00 0.00 -0.190 N ATOM 3 H LIG 1 4.815 0.507 1.886 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 3.370 0.358 3.376 0.00 0.00 +0.370 A ATOM 5 O LIG 1 4.176 0.214 4.296 0.00 0.00 -0.243 OA ATOM 6 N LIG 1 2.007 0.370 3.597 0.00 0.00 -0.173 NA ATOM 7 C LIG 1 1.166 0.524 2.602 0.00 0.00 +0.172 A ATOM 8 C LIG 1 1.640 0.694 1.185 0.00 0.00 +0.032 A ATOM 9 C LIG 1 0.662 0.869 0.071 0.00 0.00 +0.036 C ENDROOT BRANCH 7 10 ATOM 10 N LIG 1 -0.185 0.529 2.876 0.00 0.00 -0.107 N ATOM 11 H LIG 1 -0.467 0.415 3.818 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -0.811 0.646 2.118 0.00 0.00 +0.000 HD ENDBRANCH 7 10 TORSDOF 1 ENDMDL MODEL 1661 REMARK Name = DCSD001844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.102 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.190 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.370 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.173 NA ATOM 5 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.172 A ATOM 6 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.032 A ATOM 7 C LIG 1 1.751 1.625 1.302 0.00 0.00 +0.036 C ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 1.005 1.735 4.074 0.00 0.00 -0.107 N ATOM 9 H LIG 1 0.781 1.740 5.045 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.814 2.194 3.716 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 3 11 ATOM 11 O LIG 1 -2.607 -1.154 3.316 0.00 0.00 -0.243 OA ATOM 12 H LIG 1 -3.029 -1.643 2.598 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 1662 REMARK Name = DCSD001845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.026 -3.094 3.463 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.974 -3.733 4.760 0.00 0.00 -0.158 N ATOM 3 H LIG 1 -2.308 -3.213 5.564 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.497 -5.010 4.963 0.00 0.00 +0.422 C ATOM 5 O LIG 1 -1.062 -5.760 4.096 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.580 -5.324 6.291 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C LIG 1 -1.116 -6.629 6.653 0.00 0.00 +0.237 C BRANCH 7 8 ATOM 8 C LIG 1 -1.275 -6.812 8.134 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -2.460 -7.339 8.648 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -2.608 -7.509 10.024 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.573 -7.151 10.887 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.388 -6.623 10.373 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -0.239 -6.454 8.997 0.00 0.00 -0.001 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 -3.267 -2.184 3.380 0.00 0.00 +0.385 C ATOM 15 OXT LIG 1 -4.208 -2.513 4.160 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 -3.208 -1.226 2.562 0.00 0.00 -0.244 OA ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 C LIG 1 -0.693 -2.396 3.185 0.00 0.00 +0.143 C BRANCH 17 18 ATOM 18 C LIG 1 -0.427 -1.240 4.125 0.00 0.00 +0.320 C ATOM 19 O LIG 1 -0.802 -0.088 3.951 0.00 0.00 -0.250 OA BRANCH 18 20 ATOM 20 O LIG 1 0.312 -1.690 5.183 0.00 0.00 -0.443 OA BRANCH 20 21 ATOM 21 C LIG 1 0.661 -0.700 6.156 0.00 0.00 +0.235 C BRANCH 21 25 ATOM 22 C LIG 1 2.962 -2.549 9.269 0.00 0.00 +0.000 A ATOM 23 C LIG 1 3.603 -2.009 8.155 0.00 0.00 -0.000 A ATOM 24 C LIG 1 2.855 -1.408 7.143 0.00 0.00 -0.001 A ATOM 25 C LIG 1 1.466 -1.347 7.245 0.00 0.00 +0.021 A ATOM 26 C LIG 1 0.824 -1.887 8.360 0.00 0.00 -0.001 A ATOM 27 C LIG 1 1.572 -2.488 9.372 0.00 0.00 -0.000 A ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 10 ENDMDL MODEL 1663 REMARK Name = DCSD001846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 0.313 -2.149 0.071 0.00 0.00 +0.216 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 0.654 -3.305 1.028 0.00 0.00 +0.384 C ATOM 3 O UNK 1 1.583 -4.079 0.665 0.00 0.00 -0.244 OA ATOM 4 O UNK 1 -0.050 -3.340 2.079 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N UNK 1 -1.063 -2.421 -0.345 0.00 0.00 -0.119 NA ATOM 6 H UNK 1 -1.594 -1.667 -0.719 0.00 0.00 +0.000 HD ATOM 7 H UNK 1 -1.345 -3.372 -0.430 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 0.391 -0.759 0.687 0.00 0.00 +0.156 C BRANCH 8 9 ATOM 9 S UNK 1 2.055 -0.168 0.762 0.00 0.00 -0.105 S ATOM 10 O UNK 1 2.723 -1.165 1.597 0.00 0.00 -0.371 OA ATOM 11 O UNK 1 1.910 1.153 1.372 0.00 0.00 -0.371 OA ATOM 12 O UNK 1 2.467 -0.159 -0.640 0.00 0.00 -0.291 OA ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1664 REMARK Name = DCSD001847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -4.925 -4.389 0.533 0.00 0.00 -0.158 N ATOM 3 H UNK A 1 -5.721 -3.792 0.335 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -3.765 -3.797 0.985 0.00 0.00 +0.422 C ATOM 5 O UNK A 0 -2.724 -4.383 1.266 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -3.931 -2.438 1.082 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C UNK A 0 -2.812 -1.697 1.537 0.00 0.00 +0.219 C BRANCH 7 8 ATOM 8 C UNK A 0 -2.861 -0.308 0.911 0.00 0.00 +0.088 C ATOM 9 C UNK A 0 -2.950 -0.352 -0.607 0.00 0.00 -0.015 A ATOM 10 C UNK A 0 -4.114 0.316 -1.052 0.00 0.00 -0.004 A ATOM 11 C UNK A 0 -4.837 0.810 0.101 0.00 0.00 -0.004 A ATOM 12 C UNK A 0 -6.024 1.520 0.184 0.00 0.00 -0.000 A ATOM 13 C UNK A 0 -6.497 1.875 1.450 0.00 0.00 +0.000 A ATOM 14 C UNK A 0 -5.787 1.523 2.610 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 -4.591 0.808 2.527 0.00 0.00 -0.004 A ATOM 16 C UNK A 0 -4.400 0.410 -2.404 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 -3.509 -0.168 -3.312 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 -2.350 -0.826 -2.867 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 -2.061 -0.921 -1.505 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 -4.128 0.453 1.270 0.00 0.00 -0.015 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C UNK A 1 -6.071 -6.453 1.309 0.00 0.00 +0.385 C ATOM 22 O UNK A 1 -6.261 -5.824 2.388 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 -6.612 -7.525 0.909 0.00 0.00 -0.244 OA ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C UNK A 1 -5.289 -6.134 -1.157 0.00 0.00 +0.092 C BRANCH 24 25 ATOM 25 S UNK A 1 -4.083 -5.329 -2.263 0.00 0.00 -0.127 S BRANCH 25 26 ATOM 26 C UNK A 1 -5.030 -5.442 -3.797 0.00 0.00 +0.095 C BRANCH 26 30 ATOM 27 C UNK A 1 -8.735 -3.260 -3.134 0.00 0.00 +0.000 A ATOM 28 C UNK A 1 -7.594 -2.938 -2.398 0.00 0.00 -0.000 A ATOM 29 C UNK A 1 -6.407 -3.638 -2.611 0.00 0.00 -0.003 A ATOM 30 C UNK A 1 -6.359 -4.659 -3.559 0.00 0.00 -0.006 A ATOM 31 C UNK A 1 -7.500 -4.981 -4.295 0.00 0.00 -0.003 A ATOM 32 C UNK A 1 -8.687 -4.281 -4.083 0.00 0.00 -0.000 A ENDBRANCH 26 30 BRANCH 26 33 ATOM 33 C UNK A 1 -5.268 -6.961 -4.059 0.00 0.00 -0.006 A ATOM 34 C UNK A 1 -4.385 -7.675 -4.869 0.00 0.00 -0.003 A ATOM 35 C UNK A 1 -4.598 -9.034 -5.104 0.00 0.00 -0.000 A ATOM 36 C UNK A 1 -5.694 -9.677 -4.529 0.00 0.00 +0.000 A ATOM 37 C UNK A 1 -6.577 -8.963 -3.720 0.00 0.00 -0.000 A ATOM 38 C UNK A 1 -6.364 -7.605 -3.485 0.00 0.00 -0.003 A ENDBRANCH 26 33 BRANCH 26 39 ATOM 39 C UNK A 1 -4.143 -4.782 -4.899 0.00 0.00 -0.006 A ATOM 40 C UNK A 1 -2.754 -4.899 -4.838 0.00 0.00 -0.003 A ATOM 41 C UNK A 1 -1.960 -4.309 -5.822 0.00 0.00 -0.000 A ATOM 42 C UNK A 1 -2.556 -3.602 -6.867 0.00 0.00 +0.000 A ATOM 43 C UNK A 1 -3.944 -3.484 -6.927 0.00 0.00 -0.000 A ATOM 44 C UNK A 1 -4.738 -4.074 -5.943 0.00 0.00 -0.003 A ENDBRANCH 26 39 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11 ENDMDL MODEL 1665 REMARK Name = DCSD001848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -2.448 -2.091 4.456 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 -1.773 -2.599 5.747 0.00 0.00 +0.383 C ATOM 3 O UNK 1 -1.932 -1.877 6.771 0.00 0.00 -0.244 OA ATOM 4 O UNK 1 -1.160 -3.700 5.640 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N UNK 1 -3.524 -2.954 4.015 0.00 0.00 -0.120 NA ATOM 6 H UNK 1 -4.040 -3.470 4.703 0.00 0.00 +0.000 HD ATOM 7 H UNK 1 -3.860 -2.862 3.075 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 -1.506 -1.747 3.298 0.00 0.00 +0.088 C BRANCH 8 9 ATOM 9 S UNK 1 -0.327 -0.439 3.691 0.00 0.00 -0.140 S BRANCH 9 10 ATOM 10 C UNK 1 0.536 -0.390 2.072 0.00 0.00 +0.039 C ATOM 11 C UNK 1 1.157 -1.763 1.805 0.00 0.00 +0.011 C ATOM 12 C UNK 1 1.627 0.683 2.139 0.00 0.00 +0.011 C ATOM 13 C UNK 1 -0.483 -0.043 0.983 0.00 0.00 +0.011 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1666 REMARK Name = DCSD001849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 1.369 1.076 -1.893 0.00 0.00 +0.095 C ENDROOT BRANCH 1 5 ATOM 2 C UNK 1 2.093 0.962 -6.182 0.00 0.00 +0.000 A ATOM 3 C UNK 1 1.149 1.845 -5.657 0.00 0.00 -0.000 A ATOM 4 C UNK 1 0.918 1.881 -4.282 0.00 0.00 -0.003 A ATOM 5 C UNK 1 1.629 1.035 -3.432 0.00 0.00 -0.006 A ATOM 6 C UNK 1 2.573 0.151 -3.957 0.00 0.00 -0.003 A ATOM 7 C UNK 1 2.804 0.115 -5.332 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 1.419 -0.340 -1.240 0.00 0.00 -0.006 A ATOM 9 C UNK 1 1.831 -0.481 0.085 0.00 0.00 -0.003 A ATOM 10 C UNK 1 1.875 -1.747 0.670 0.00 0.00 -0.000 A ATOM 11 C UNK 1 1.508 -2.871 -0.070 0.00 0.00 +0.000 A ATOM 12 C UNK 1 1.096 -2.729 -1.395 0.00 0.00 -0.000 A ATOM 13 C UNK 1 1.051 -1.463 -1.980 0.00 0.00 -0.003 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C UNK 1 2.295 2.099 -1.163 0.00 0.00 -0.006 A ATOM 15 C UNK 1 1.852 2.737 -0.005 0.00 0.00 -0.003 A ATOM 16 C UNK 1 2.679 3.651 0.648 0.00 0.00 -0.000 A ATOM 17 C UNK 1 3.949 3.928 0.142 0.00 0.00 +0.000 A ATOM 18 C UNK 1 4.392 3.290 -1.016 0.00 0.00 -0.000 A ATOM 19 C UNK 1 3.566 2.375 -1.669 0.00 0.00 -0.003 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 S UNK 1 -0.317 1.685 -1.671 0.00 0.00 -0.127 S BRANCH 20 21 ATOM 21 C UNK 1 -1.188 0.370 -2.586 0.00 0.00 +0.089 C BRANCH 21 22 ATOM 22 C UNK 1 -2.595 0.768 -3.039 0.00 0.00 +0.205 C BRANCH 22 23 ATOM 23 N UNK 1 -3.139 -0.202 -3.966 0.00 0.00 -0.120 NA ATOM 24 H UNK 1 -4.130 -0.215 -4.123 0.00 0.00 +0.000 HD ATOM 25 H UNK 1 -2.510 -0.691 -4.575 0.00 0.00 +0.000 HD ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C UNK 1 -3.588 1.135 -1.917 0.00 0.00 +0.383 C ATOM 27 O UNK 1 -4.020 2.322 -1.931 0.00 0.00 -0.244 OA ATOM 28 O UNK 1 -3.880 0.194 -1.124 0.00 0.00 -0.244 OA ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8 ENDMDL MODEL 1667 REMARK Name = DCSD001850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 2 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 4 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.202 C BRANCH 5 6 ATOM 6 C LIG 1 -5.806 -6.865 -0.525 0.00 0.00 +0.384 C ATOM 7 OXT LIG 1 -5.974 -6.588 -1.744 0.00 0.00 -0.244 OA ATOM 8 O LIG 1 -6.165 -7.895 0.118 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 C LIG 1 -5.915 -5.285 1.492 0.00 0.00 +0.045 C BRANCH 9 10 ATOM 10 C LIG 1 -5.164 -4.260 2.346 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 -4.778 -3.034 1.549 0.00 0.00 +0.317 C ATOM 12 O LIG 1 -5.392 -2.596 0.586 0.00 0.00 -0.250 OA BRANCH 11 13 ATOM 13 O LIG 1 -3.640 -2.500 2.083 0.00 0.00 -0.444 OA BRANCH 13 14 ATOM 14 C LIG 1 -3.148 -1.323 1.435 0.00 0.00 +0.235 C BRANCH 14 18 ATOM 15 C LIG 1 1.120 -1.178 1.842 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.545 -1.819 0.745 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -0.842 -1.866 0.613 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -1.655 -1.272 1.578 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -1.081 -0.631 2.675 0.00 0.00 -0.001 A ATOM 20 C LIG 1 0.307 -0.584 2.808 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 21 ATOM 21 O LIG 1 -1.578 -6.550 1.036 0.00 0.00 -0.433 OA BRANCH 21 22 ATOM 22 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 22 23 ATOM 23 C LIG 1 0.625 -6.449 1.954 0.00 0.00 +0.088 C ATOM 24 C LIG 1 2.111 -6.381 1.632 0.00 0.00 -0.015 A ATOM 25 C LIG 1 2.751 -5.428 2.456 0.00 0.00 -0.004 A ATOM 26 C LIG 1 1.765 -4.829 3.329 0.00 0.00 -0.004 A ATOM 27 C LIG 1 1.898 -3.854 4.304 0.00 0.00 -0.000 A ATOM 28 C LIG 1 0.756 -3.459 5.008 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -0.495 -4.037 4.735 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -0.629 -5.019 3.753 0.00 0.00 -0.004 A ATOM 31 C LIG 1 4.113 -5.201 2.344 0.00 0.00 -0.000 A ATOM 32 C LIG 1 4.833 -5.939 1.401 0.00 0.00 +0.000 A ATOM 33 C LIG 1 4.194 -6.888 0.587 0.00 0.00 -0.000 A ATOM 34 C LIG 1 2.822 -7.118 0.699 0.00 0.00 -0.004 A ATOM 35 C LIG 1 0.503 -5.404 3.054 0.00 0.00 -0.015 A ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 11 ENDMDL MODEL 1668 REMARK Name = DCSD001851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 3 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 5 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.202 C BRANCH 6 7 ATOM 7 C LIG 1 -5.125 -9.511 0.992 0.00 0.00 +0.384 C ATOM 8 OXT LIG 1 -4.923 -10.745 1.167 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 -5.978 -8.755 1.542 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 -5.012 -8.180 -1.196 0.00 0.00 +0.045 C BRANCH 10 11 ATOM 11 C LIG 1 -5.803 -9.215 -2.002 0.00 0.00 +0.112 C BRANCH 11 12 ATOM 12 C LIG 1 -6.542 -8.584 -3.160 0.00 0.00 +0.317 C ATOM 13 O LIG 1 -6.538 -7.392 -3.434 0.00 0.00 -0.250 OA BRANCH 12 14 ATOM 14 O LIG 1 -7.205 -9.562 -3.846 0.00 0.00 -0.444 OA ATOM 15 C LIG 1 -7.953 -9.118 -4.983 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 16 21 ATOM 17 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 20 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 21 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 22 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 23 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 25 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 27 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 29 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 9 ENDMDL MODEL 1669 REMARK Name = DCSD001852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.304 -2.988 -2.605 0.00 0.00 -0.068 NA ATOM 2 H LIG 1 0.013 -3.499 -1.750 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 S LIG 1 -0.610 -1.599 -3.033 0.00 0.00 +0.077 S ATOM 4 O LIG 1 -0.960 -1.654 -4.440 0.00 0.00 -0.152 OA ATOM 5 O LIG 1 -1.638 -1.390 -2.032 0.00 0.00 -0.152 OA BRANCH 3 11 ATOM 6 C LIG 1 2.345 1.056 -3.793 0.00 0.00 -0.003 A ATOM 7 C LIG 1 2.495 1.705 -2.567 0.00 0.00 -0.022 A ATOM 8 C LIG 1 3.510 2.786 -2.414 0.00 0.00 +0.031 C ATOM 9 C LIG 1 1.694 1.342 -1.484 0.00 0.00 -0.003 A ATOM 10 C LIG 1 0.745 0.330 -1.626 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.595 -0.319 -2.852 0.00 0.00 +0.123 A ATOM 12 C LIG 1 1.396 0.045 -3.935 0.00 0.00 +0.020 A ENDBRANCH 3 11 ENDBRANCH 1 3 BRANCH 1 13 ATOM 13 C LIG 1 1.033 -3.735 -3.606 0.00 0.00 +0.201 C BRANCH 13 14 ATOM 14 C LIG 1 0.102 -4.765 -4.272 0.00 0.00 +0.382 C ATOM 15 O LIG 1 -0.113 -4.555 -5.502 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 -0.342 -5.685 -3.531 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 2.299 -4.366 -3.009 0.00 0.00 +0.043 C BRANCH 17 18 ATOM 18 C LIG 1 3.411 -3.355 -2.725 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 C LIG 1 4.678 -3.908 -2.064 0.00 0.00 +0.365 C ATOM 20 O LIG 1 4.693 -5.166 -1.938 0.00 0.00 -0.246 OA ATOM 21 O LIG 1 5.555 -3.060 -1.740 0.00 0.00 -0.246 OA ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 1 13 TORSDOF 7 ENDMDL MODEL 1670 REMARK Name = DCSD001854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LYS A 1 2.383 -0.513 -1.403 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LYS A 1 2.897 0.928 -1.572 0.00 0.00 +0.382 C ATOM 3 OXT LYS A 1 3.294 1.511 -0.524 0.00 0.00 -0.244 OA ATOM 4 O LYS A 1 2.851 1.363 -2.759 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LYS A 1 3.247 -1.432 -2.109 0.00 0.00 -0.121 NA ATOM 6 H1 LYS A 1 4.226 -1.221 -2.177 0.00 0.00 +0.000 HD ATOM 7 H2 LYS A 1 2.898 -2.346 -2.336 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB LYS A 1 0.923 -0.688 -1.838 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 CG LYS A 1 -0.036 0.232 -1.071 0.00 0.00 +0.004 C BRANCH 9 10 ATOM 10 CD LYS A 1 -1.474 0.074 -1.574 0.00 0.00 +0.021 C BRANCH 10 11 ATOM 11 CE LYS A 1 -2.464 0.932 -0.792 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 NZ LYS A 1 -3.817 0.767 -1.248 0.00 0.00 -0.131 NA ATOM 13 HZ1 LYS A 1 -4.577 0.940 -0.607 0.00 0.00 +0.000 HD ATOM 14 HZ2 LYS A 1 -3.997 0.684 -2.236 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 7 ENDMDL MODEL 1671 REMARK Name = DCSD001855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.057 -0.497 3.235 0.00 0.00 +0.337 C ATOM 2 O LIG 1 -1.103 -0.343 3.599 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 0.503 -0.385 1.953 0.00 0.00 -0.448 OA BRANCH 3 4 ATOM 4 C LIG 1 -0.490 -0.059 0.975 0.00 0.00 +0.209 C ATOM 5 C LIG 1 0.167 0.027 -0.386 0.00 0.00 +0.051 C ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 1.165 -0.843 4.202 0.00 0.00 +0.218 C BRANCH 6 7 ATOM 7 N LIG 1 0.715 -0.957 5.559 0.00 0.00 -0.119 NA ATOM 8 H LIG 1 1.247 -1.514 6.212 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.001 -0.329 5.898 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 4 ENDMDL MODEL 1672 REMARK Name = DCSD001856 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.954 0.671 -0.784 0.00 0.00 -0.443 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.475 -0.545 -1.173 0.00 0.00 +0.333 C ATOM 3 O LIG 1 -1.979 -1.294 -1.999 0.00 0.00 -0.248 OA BRANCH 2 4 ATOM 4 C LIG 1 -0.194 -0.850 -0.419 0.00 0.00 +0.171 C ATOM 5 N LIG 1 0.277 -2.148 -0.899 0.00 0.00 -0.208 NA ATOM 6 H LIG 1 -0.515 -2.688 -1.257 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 1.177 -1.886 -2.017 0.00 0.00 +0.089 C ATOM 8 C LIG 1 1.930 -0.654 -1.558 0.00 0.00 +0.021 C ATOM 9 C LIG 1 0.896 0.149 -0.779 0.00 0.00 +0.030 C ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 -3.166 1.087 -1.421 0.00 0.00 +0.235 C BRANCH 10 14 ATOM 11 C LIG 1 -4.294 4.939 0.095 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -3.469 4.844 -1.026 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -3.103 3.592 -1.518 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -3.561 2.434 -0.890 0.00 0.00 +0.021 A ATOM 15 C LIG 1 -4.386 2.529 0.231 0.00 0.00 -0.001 A ATOM 16 C LIG 1 -4.752 3.781 0.723 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 1673 REMARK Name = DCSD001857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.194 -0.850 -0.419 0.00 0.00 +0.171 C ATOM 2 N LIG 1 0.803 0.116 -0.877 0.00 0.00 -0.208 NA ATOM 3 H LIG 1 0.559 0.441 -1.815 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.727 1.262 0.024 0.00 0.00 +0.089 C ATOM 5 C LIG 1 0.507 0.613 1.374 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.369 -0.596 1.070 0.00 0.00 +0.030 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.475 -0.545 -1.173 0.00 0.00 +0.333 C ATOM 8 O LIG 1 -1.584 0.343 -2.008 0.00 0.00 -0.249 OA BRANCH 7 9 ATOM 9 O LIG 1 -2.455 -1.403 -0.771 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 -3.726 -1.225 -1.406 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 1 7 TORSDOF 2 ENDMDL MODEL 1674 REMARK Name = DCSD001858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N SER A 1 -1.830 0.100 4.671 0.00 0.00 -0.156 N ATOM 2 H SER A 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -1.798 0.854 2.478 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA SER A 1 -3.082 0.695 5.078 0.00 0.00 +0.234 C BRANCH 5 6 ATOM 6 C SER A 1 -3.031 1.165 6.544 0.00 0.00 +0.387 C ATOM 7 OXT SER A 1 -4.139 1.254 7.143 0.00 0.00 -0.244 OA ATOM 8 O SER A 1 -1.870 1.426 6.975 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB SER A 1 -4.245 -0.225 4.716 0.00 0.00 +0.215 C BRANCH 9 10 ATOM 10 OG SER A 1 -4.205 -1.431 5.472 0.00 0.00 -0.218 OA ATOM 11 H SER A 1 -4.262 -1.175 6.406 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 12 ATOM 12 O UNK A 0 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C UNK A 0 0.562 -0.397 2.073 0.00 0.00 +0.138 C ATOM 14 C UNK A 0 -0.347 -1.018 1.014 0.00 0.00 +0.044 C ATOM 15 C UNK A 0 1.855 -1.198 2.208 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 0.867 1.063 1.740 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 6 ENDMDL MODEL 1675 REMARK Name = DCSD001861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C UNK A 0 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C UNK A 0 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C UNK A 0 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C UNK A 0 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C UNK A 0 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C UNK A 0 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C UNK A 0 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C UNK A 0 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C UNK A 0 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O UNK A 0 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N SER A 1 -3.170 -6.118 -1.307 0.00 0.00 -0.156 N ATOM 19 H SER A 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA SER A 1 -3.958 -6.792 -2.313 0.00 0.00 +0.234 C BRANCH 20 21 ATOM 21 C SER A 1 -4.612 -5.789 -3.281 0.00 0.00 +0.387 C ATOM 22 OXT SER A 1 -5.655 -6.181 -3.874 0.00 0.00 -0.244 OA ATOM 23 O SER A 1 -4.010 -4.680 -3.380 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB SER A 1 -4.903 -7.795 -1.656 0.00 0.00 +0.215 C BRANCH 24 25 ATOM 25 OG SER A 1 -5.888 -7.137 -0.868 0.00 0.00 -0.218 OA ATOM 26 H SER A 1 -6.383 -6.557 -1.468 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 7 ENDMDL MODEL 1676 REMARK Name = DCSD001862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C UNK A 0 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 4 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.156 N ATOM 5 H UNK A 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.230 C BRANCH 6 7 ATOM 7 C UNK A 1 -6.155 -5.877 1.418 0.00 0.00 +0.387 C ATOM 8 O UNK A 1 -7.352 -5.897 1.020 0.00 0.00 -0.244 OA ATOM 9 O UNK A 1 -5.709 -5.888 2.603 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C UNK A 1 -5.442 -6.441 -1.015 0.00 0.00 +0.175 C BRANCH 10 11 ATOM 11 O UNK A 1 -5.717 -7.830 -0.875 0.00 0.00 -0.356 OA BRANCH 11 12 ATOM 12 C UNK A 1 -6.062 -8.420 -2.120 0.00 0.00 +0.093 C ATOM 13 C UNK A 1 -7.317 -7.731 -2.654 0.00 0.00 +0.030 C ATOM 14 C UNK A 1 -6.329 -9.903 -1.869 0.00 0.00 +0.030 C ATOM 15 C UNK A 1 -4.891 -8.241 -3.085 0.00 0.00 +0.030 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C UNK A 0 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 16 21 ATOM 17 C UNK A 0 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 21 C UNK A 0 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 22 C UNK A 0 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 23 C UNK A 0 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 24 C UNK A 0 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 25 C UNK A 0 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 26 C UNK A 0 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 27 C UNK A 0 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 28 C UNK A 0 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 29 C UNK A 0 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 8 ENDMDL MODEL 1677 REMARK Name = DCSD001863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.163 0.438 -2.958 0.00 0.00 -0.106 S ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.027 1.000 -4.160 0.00 0.00 +0.062 C ATOM 3 C LIG 1 -1.244 1.645 -3.697 0.00 0.00 +0.122 C ATOM 4 CL LIG 1 -2.090 0.619 -2.513 0.00 0.00 -0.077 Cl ATOM 5 C LIG 1 -2.207 1.866 -4.832 0.00 0.00 +0.287 C ATOM 6 O LIG 1 -3.358 2.262 -4.717 0.00 0.00 -0.265 OA ATOM 7 N LIG 1 -1.710 1.630 -6.308 0.00 0.00 -0.220 N ATOM 8 N LIG 1 -0.496 1.132 -6.525 0.00 0.00 -0.165 NA ATOM 9 C LIG 1 0.298 0.798 -5.461 0.00 0.00 +0.127 C BRANCH 7 10 ATOM 10 C LIG 1 -2.594 1.967 -7.423 0.00 0.00 +0.090 C ATOM 11 C LIG 1 -3.863 1.127 -7.283 0.00 0.00 +0.025 C ATOM 12 C LIG 1 -1.852 1.635 -8.718 0.00 0.00 +0.025 C ATOM 13 C LIG 1 -2.912 3.460 -7.339 0.00 0.00 +0.025 C ENDBRANCH 7 10 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 2.196 1.912 -2.829 0.00 0.00 +0.088 C BRANCH 14 16 ATOM 15 C LIG 1 3.041 1.810 -0.466 0.00 0.00 -0.004 A ATOM 16 C LIG 1 3.309 1.740 -1.833 0.00 0.00 -0.011 A ATOM 17 C LIG 1 4.611 1.509 -2.277 0.00 0.00 -0.004 A ATOM 18 C LIG 1 5.645 1.349 -1.355 0.00 0.00 -0.005 A ATOM 19 C LIG 1 5.377 1.419 0.012 0.00 0.00 -0.023 A ATOM 20 C LIG 1 4.075 1.650 0.457 0.00 0.00 -0.005 A BRANCH 19 21 ATOM 21 C LIG 1 6.482 1.250 1.000 0.00 0.00 +0.019 C ATOM 22 C LIG 1 7.899 0.997 0.385 0.00 0.00 +0.004 C ATOM 23 C LIG 1 6.639 2.517 1.897 0.00 0.00 +0.004 C ATOM 24 C LIG 1 6.217 0.035 1.943 0.00 0.00 +0.004 C ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 5 ENDMDL MODEL 1678 REMARK Name = DCSD001864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.091 1.460 -3.916 0.00 0.00 +0.386 C ATOM 2 F LIG 1 4.176 1.650 -4.724 0.00 0.00 -0.192 F ATOM 3 F LIG 1 2.564 2.701 -3.722 0.00 0.00 -0.192 F ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 3.598 0.959 -2.567 0.00 0.00 +0.400 C ATOM 5 F LIG 1 2.569 0.919 -1.687 0.00 0.00 -0.190 F ATOM 6 F LIG 1 4.455 1.913 -2.098 0.00 0.00 -0.190 F BRANCH 4 7 ATOM 7 C LIG 1 4.324 -0.381 -2.577 0.00 0.00 +0.446 C ATOM 8 F LIG 1 5.359 -0.309 -3.459 0.00 0.00 -0.173 F ATOM 9 F LIG 1 3.501 -1.355 -3.042 0.00 0.00 -0.173 F BRANCH 7 10 ATOM 10 S LIG 1 4.983 -0.876 -0.981 0.00 0.00 +0.118 S ATOM 11 O LIG 1 6.014 0.080 -0.623 0.00 0.00 -0.151 OA ATOM 12 O LIG 1 3.866 -1.109 -0.086 0.00 0.00 -0.151 OA BRANCH 10 13 ATOM 13 N LIG 1 5.708 -2.374 -1.339 0.00 0.00 -0.077 NA ATOM 14 H LIG 1 6.694 -2.361 -1.630 0.00 0.00 +0.000 HD BRANCH 13 16 ATOM 15 C LIG 1 5.425 -4.790 -1.586 0.00 0.00 +0.022 C ATOM 16 C LIG 1 4.910 -3.442 -1.964 0.00 0.00 +0.115 C ENDBRANCH 13 16 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 4 7 ENDBRANCH 1 4 BRANCH 1 17 ATOM 17 C LIG 1 2.088 0.622 -4.697 0.00 0.00 +0.384 C ATOM 18 F LIG 1 1.867 1.250 -5.887 0.00 0.00 -0.192 F ATOM 19 F LIG 1 2.679 -0.562 -5.027 0.00 0.00 -0.192 F BRANCH 17 20 ATOM 20 C LIG 1 0.742 0.306 -4.059 0.00 0.00 +0.384 C ATOM 21 F LIG 1 0.063 -0.513 -4.913 0.00 0.00 -0.192 F ATOM 22 F LIG 1 0.956 -0.445 -2.943 0.00 0.00 -0.192 F BRANCH 20 23 ATOM 23 C LIG 1 -0.174 1.458 -3.669 0.00 0.00 +0.387 C ATOM 24 F LIG 1 0.435 2.194 -2.698 0.00 0.00 -0.192 F ATOM 25 F LIG 1 -1.277 0.914 -3.074 0.00 0.00 -0.192 F BRANCH 23 26 ATOM 26 C LIG 1 -0.655 2.419 -4.746 0.00 0.00 +0.409 C ATOM 27 F LIG 1 -1.441 3.354 -4.136 0.00 0.00 -0.189 F ATOM 28 F LIG 1 0.397 3.100 -5.265 0.00 0.00 -0.189 F BRANCH 26 29 ATOM 29 C LIG 1 -1.455 1.820 -5.876 0.00 0.00 +0.460 C ATOM 30 F LIG 1 -1.805 2.758 -6.782 0.00 0.00 -0.165 F ATOM 31 F LIG 1 -0.725 0.881 -6.521 0.00 0.00 -0.165 F ATOM 32 F LIG 1 -2.581 1.221 -5.440 0.00 0.00 -0.165 F ENDBRANCH 26 29 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 17 20 ENDBRANCH 1 17 TORSDOF 10 ENDMDL MODEL 1679 REMARK Name = DCSD001865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.197 0.939 -0.538 0.00 0.00 -0.183 N ATOM 2 C LIG 1 0.221 1.531 0.733 0.00 0.00 +0.215 C ATOM 3 C LIG 1 0.393 0.315 1.661 0.00 0.00 +0.288 C ATOM 4 N LIG 1 0.222 -0.794 0.749 0.00 0.00 +0.094 N ATOM 5 C LIG 1 -0.145 -0.453 -0.539 0.00 0.00 +0.475 C ATOM 6 N LIG 1 -0.388 -1.218 -1.556 0.00 0.00 +0.126 NA ATOM 7 H LIG 1 -0.275 -2.195 -1.271 0.00 0.00 +0.000 HD ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 0.361 -2.061 1.161 0.00 0.00 +0.228 N ATOM 9 O LIG 1 0.694 -2.223 2.341 0.00 0.00 +0.082 OA ATOM 10 O LIG 1 0.141 -2.941 0.320 0.00 0.00 -0.543 OA ENDBRANCH 4 8 BRANCH 1 11 ATOM 11 C LIG 1 -0.422 1.777 -1.691 0.00 0.00 +0.196 C BRANCH 11 13 ATOM 12 C LIG 1 -2.936 1.706 -1.590 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -1.764 1.526 -2.315 0.00 0.00 +0.034 A ATOM 14 C LIG 1 -1.873 1.107 -3.631 0.00 0.00 +0.099 A ATOM 15 N LIG 1 -3.049 0.863 -4.253 0.00 0.00 -0.233 NA ATOM 16 C LIG 1 -4.167 1.050 -3.516 0.00 0.00 +0.138 A ATOM 17 CL LIG 1 -5.636 0.731 -4.343 0.00 0.00 -0.061 Cl ATOM 18 C LIG 1 -4.165 1.466 -2.195 0.00 0.00 +0.031 A ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 1680 REMARK Name = DCSD001866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.108 -0.429 0.050 0.00 0.00 +0.180 C ATOM 2 N LIG 1 0.626 -0.441 -1.240 0.00 0.00 -0.153 NA ATOM 3 N LIG 1 -0.670 -0.074 -1.164 0.00 0.00 -0.210 N ATOM 4 C LIG 1 -1.100 0.241 0.231 0.00 0.00 +0.182 C ATOM 5 C LIG 1 0.185 -0.068 0.955 0.00 0.00 +0.128 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.490 -0.031 -2.280 0.00 0.00 +0.105 A ATOM 7 C LIG 1 -1.691 -1.182 -3.042 0.00 0.00 +0.076 A ATOM 8 CL LIG 1 -0.948 -2.697 -2.650 0.00 0.00 -0.081 Cl ATOM 9 C LIG 1 -2.514 -1.139 -4.167 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -3.137 0.056 -4.530 0.00 0.00 +0.073 A ATOM 11 C LIG 1 -2.936 1.206 -3.768 0.00 0.00 +0.017 A ATOM 12 C LIG 1 -2.112 1.163 -2.643 0.00 0.00 +0.076 A ATOM 13 CL LIG 1 -1.904 2.629 -1.744 0.00 0.00 -0.081 Cl BRANCH 10 14 ATOM 14 C LIG 1 -4.019 0.101 -5.732 0.00 0.00 +0.419 C ATOM 15 F LIG 1 -5.078 -0.755 -5.638 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -3.379 -0.233 -6.892 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -4.562 1.332 -5.966 0.00 0.00 -0.166 F ENDBRANCH 10 14 ENDBRANCH 3 6 BRANCH 4 18 ATOM 18 N LIG 1 -2.230 -0.540 0.720 0.00 0.00 -0.106 NA ATOM 19 H LIG 1 -2.323 -0.669 1.706 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 -2.974 -0.742 0.086 0.00 0.00 +0.000 HD ENDBRANCH 4 18 BRANCH 1 21 ATOM 21 C LIG 1 2.450 -0.788 0.330 0.00 0.00 +0.122 C ATOM 22 N LIG 1 3.548 -1.083 0.559 0.00 0.00 -0.189 NA ENDBRANCH 1 21 BRANCH 5 23 ATOM 23 S LIG 1 0.454 0.013 2.693 0.00 0.00 +0.164 S ATOM 24 O LIG 1 -0.901 -0.069 3.343 0.00 0.00 -0.243 OA BRANCH 23 25 ATOM 25 C LIG 1 1.003 1.726 2.781 0.00 0.00 +0.477 C ATOM 26 F LIG 1 2.120 1.929 2.042 0.00 0.00 -0.158 F ATOM 27 F LIG 1 1.296 2.095 4.052 0.00 0.00 -0.158 F ATOM 28 F LIG 1 0.055 2.581 2.328 0.00 0.00 -0.158 F ENDBRANCH 23 25 ENDBRANCH 5 23 TORSDOF 6 ENDMDL MODEL 1681 REMARK Name = DCSD001867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.389 0.129 2.675 0.00 0.00 +0.281 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 3 C LIG 1 1.240 0.096 0.779 0.00 0.00 +0.038 A ATOM 4 C LIG 1 2.319 -0.479 0.106 0.00 0.00 +0.145 A ATOM 5 C LIG 1 2.920 -1.632 0.608 0.00 0.00 +0.037 A ATOM 6 C LIG 1 2.443 -2.212 1.784 0.00 0.00 +0.003 A ATOM 7 C LIG 1 1.365 -1.638 2.457 0.00 0.00 +0.001 A BRANCH 4 8 ATOM 8 O LIG 1 2.784 0.087 -1.041 0.00 0.00 -0.454 OA BRANCH 8 9 ATOM 9 C LIG 1 2.949 1.462 -1.060 0.00 0.00 +0.145 A ATOM 10 C LIG 1 2.508 2.203 -2.156 0.00 0.00 +0.037 A ATOM 11 C LIG 1 2.676 3.587 -2.176 0.00 0.00 +0.003 A ATOM 12 C LIG 1 3.284 4.231 -1.099 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.725 3.491 -0.002 0.00 0.00 +0.003 A ATOM 14 C LIG 1 3.558 2.107 0.018 0.00 0.00 +0.037 A ENDBRANCH 8 9 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 -1.525 -0.803 2.827 0.00 0.00 +0.122 C ATOM 16 N LIG 1 -2.412 -1.543 2.939 0.00 0.00 -0.192 NA ENDBRANCH 1 15 BRANCH 1 17 ATOM 17 O LIG 1 0.028 0.584 3.969 0.00 0.00 -0.432 OA BRANCH 17 18 ATOM 18 C LIG 1 0.501 1.861 4.013 0.00 0.00 +0.318 C ATOM 19 O LIG 1 0.599 2.635 3.071 0.00 0.00 -0.250 OA BRANCH 18 20 ATOM 20 C LIG 1 0.897 2.198 5.419 0.00 0.00 +0.103 C ATOM 21 C LIG 1 2.264 1.846 5.929 0.00 0.00 +0.015 C ATOM 22 C LIG 1 2.368 1.379 7.343 0.00 0.00 +0.001 C ATOM 23 C LIG 1 3.231 1.181 5.010 0.00 0.00 +0.001 C ATOM 24 C LIG 1 1.914 3.277 5.643 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 1.704 4.217 6.734 0.00 0.00 -0.013 C ATOM 26 C LIG 1 2.626 4.949 7.383 0.00 0.00 +0.065 C ATOM 27 BR LIG 1 4.459 4.921 7.010 0.00 0.00 -0.042 Br ATOM 28 BR LIG 1 2.116 6.105 8.773 0.00 0.00 -0.042 Br ENDBRANCH 24 25 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 1682 REMARK Name = DCSD001868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.041 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.184 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.173 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.897 -2.235 2.695 0.00 0.00 -0.406 OA BRANCH 7 8 ATOM 8 C LIG 1 4.955 -1.370 3.031 0.00 0.00 +0.426 C ATOM 9 O LIG 1 4.983 -0.179 2.734 0.00 0.00 -0.224 OA ATOM 10 N LIG 1 5.935 -2.047 3.728 0.00 0.00 -0.167 N ATOM 11 H LIG 1 5.797 -3.036 3.912 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 7.147 -1.425 4.210 0.00 0.00 +0.142 C ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 4 13 ATOM 13 O LIG 1 1.747 -1.092 4.037 0.00 0.00 -0.476 OA BRANCH 13 14 ATOM 14 C LIG 1 0.635 -1.754 4.636 0.00 0.00 +0.166 C ATOM 15 C LIG 1 -0.162 -0.751 5.457 0.00 0.00 +0.047 C ATOM 16 C LIG 1 1.139 -2.910 5.486 0.00 0.00 +0.047 C ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 4 ENDMDL MODEL 1683 REMARK Name = DCSD001869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.946 1.186 1.555 0.00 0.00 +0.317 C ENDROOT BRANCH 1 9 ATOM 2 C LIG 1 -2.904 -0.567 -0.946 0.00 0.00 +0.032 C ATOM 3 C LIG 1 -2.522 -1.703 -1.821 0.00 0.00 +0.031 C ATOM 4 C LIG 1 -1.519 -1.258 -2.898 0.00 0.00 +0.005 C ATOM 5 C LIG 1 -0.453 -0.302 -2.341 0.00 0.00 +0.005 C ATOM 6 C LIG 1 -1.072 0.955 -1.706 0.00 0.00 +0.031 C ATOM 7 C LIG 1 -4.032 -0.523 -0.007 0.00 0.00 +0.253 C ATOM 8 O LIG 1 -4.807 -1.444 0.190 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 -3.998 0.727 0.560 0.00 0.00 -0.184 N ATOM 10 C LIG 1 -2.957 1.474 0.067 0.00 0.00 +0.253 C ATOM 11 O LIG 1 -2.617 2.612 0.337 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 -2.274 0.610 -0.907 0.00 0.00 +0.032 C ENDBRANCH 1 9 BRANCH 1 13 ATOM 13 O LIG 1 -6.051 1.795 0.884 0.00 0.00 -0.426 OA BRANCH 13 14 ATOM 14 C LIG 1 -7.047 2.247 1.694 0.00 0.00 +0.318 C ATOM 15 O LIG 1 -7.088 2.184 2.915 0.00 0.00 -0.250 OA BRANCH 14 16 ATOM 16 C LIG 1 -8.148 2.863 0.910 0.00 0.00 +0.103 C ATOM 17 C LIG 1 -9.249 2.013 0.348 0.00 0.00 +0.015 C ATOM 18 C LIG 1 -9.153 0.538 0.558 0.00 0.00 +0.001 C ATOM 19 C LIG 1 -9.855 2.384 -0.964 0.00 0.00 +0.001 C ATOM 20 C LIG 1 -9.521 2.917 1.514 0.00 0.00 +0.033 C BRANCH 20 21 ATOM 21 C LIG 1 -10.311 4.126 1.340 0.00 0.00 -0.034 C ATOM 22 C LIG 1 -11.651 4.250 1.393 0.00 0.00 -0.048 C ATOM 23 C LIG 1 -12.586 3.103 1.655 0.00 0.00 +0.026 C ATOM 24 C LIG 1 -12.318 5.582 1.190 0.00 0.00 +0.026 C ENDBRANCH 20 21 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 1684 REMARK Name = DCSD001870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 0.131 -1.213 0.221 0.00 0.00 +0.368 P ATOM 2 O LIG 1 -0.843 -2.309 -0.130 0.00 0.00 -0.255 OA ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 -1.658 0.817 0.538 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.334 0.182 1.342 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -0.512 0.352 -0.083 0.00 0.00 -0.124 N ATOM 6 H LIG 1 -0.032 0.958 -0.743 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -2.019 2.212 0.109 0.00 0.00 +0.097 C ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 S LIG 1 1.890 -1.456 -0.910 0.00 0.00 -0.037 S ATOM 9 C LIG 1 2.482 -3.116 -0.524 0.00 0.00 +0.080 C ENDBRANCH 1 8 BRANCH 1 10 ATOM 10 O LIG 1 0.482 -1.236 1.809 0.00 0.00 -0.289 OA ATOM 11 C LIG 1 1.409 -0.310 2.347 0.00 0.00 +0.184 C ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 1685 REMARK Name = DCSD001871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.090 -2.106 0.162 0.00 0.00 +0.318 C ATOM 2 O LIG 1 -2.617 -1.676 -0.882 0.00 0.00 -0.250 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -4.508 -1.885 0.594 0.00 0.00 +0.103 C ATOM 4 C LIG 1 -4.857 -0.741 1.501 0.00 0.00 +0.015 C ATOM 5 C LIG 1 -5.896 -0.986 2.543 0.00 0.00 +0.001 C ATOM 6 C LIG 1 -3.776 0.188 1.944 0.00 0.00 +0.001 C ATOM 7 C LIG 1 -5.250 -0.698 0.053 0.00 0.00 +0.035 C BRANCH 7 8 ATOM 8 C LIG 1 -6.642 -0.866 -0.337 0.00 0.00 -0.003 C ATOM 9 C LIG 1 -7.588 0.081 -0.421 0.00 0.00 +0.111 C ATOM 10 CL LIG 1 -7.271 1.738 -0.056 0.00 0.00 -0.070 Cl ATOM 11 CL LIG 1 -9.196 -0.331 -0.907 0.00 0.00 -0.070 Cl ENDBRANCH 7 8 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 O LIG 1 -2.432 -2.847 1.101 0.00 0.00 -0.438 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.065 -3.134 0.814 0.00 0.00 +0.237 C BRANCH 13 15 ATOM 14 C LIG 1 -0.413 -5.495 1.881 0.00 0.00 -0.011 C ATOM 15 C LIG 1 -0.706 -4.433 1.403 0.00 0.00 -0.035 C ENDBRANCH 13 15 BRANCH 13 16 ATOM 16 C LIG 1 -0.191 -2.016 1.399 0.00 0.00 +0.079 C BRANCH 16 17 ATOM 17 C LIG 1 1.286 -2.214 1.122 0.00 0.00 -0.044 C ATOM 18 C LIG 1 1.655 -2.364 -0.332 0.00 0.00 +0.026 C ATOM 19 C LIG 1 2.238 -2.300 2.072 0.00 0.00 -0.034 C BRANCH 19 20 ATOM 20 C LIG 1 3.708 -2.540 1.880 0.00 0.00 +0.025 C ATOM 21 C LIG 1 4.465 -1.231 1.719 0.00 0.00 +0.005 C ENDBRANCH 19 20 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 8 ENDMDL MODEL 1686 REMARK Name = DCSD001872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.986 -2.287 2.740 0.00 0.00 +0.000 C ATOM 8 O LIG 1 3.904 -3.541 3.017 0.00 0.00 +0.000 OA ATOM 9 O LIG 1 4.995 -1.564 3.080 0.00 0.00 +0.000 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 C LIG 1 1.732 -1.086 4.149 0.00 0.00 +0.000 C ATOM 11 O LIG 1 2.248 -0.101 4.795 0.00 0.00 -0.500 OA ATOM 12 O LIG 1 1.159 -2.078 4.735 0.00 0.00 -0.500 OA ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 1687 REMARK Name = DCSD001873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.074 -2.242 -0.113 0.00 0.00 +0.281 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.495 -2.165 1.824 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.417 -1.591 2.499 0.00 0.00 +0.172 A ATOM 5 C LIG 1 0.765 -0.484 1.957 0.00 0.00 +0.174 A ATOM 6 F LIG 1 -0.272 0.070 2.599 0.00 0.00 -0.201 F ATOM 7 C LIG 1 1.191 0.050 0.741 0.00 0.00 +0.033 A ATOM 8 C LIG 1 2.269 -0.523 0.066 0.00 0.00 +0.003 A BRANCH 4 9 ATOM 9 O LIG 1 1.002 -2.114 3.685 0.00 0.00 -0.451 OA BRANCH 9 10 ATOM 10 C LIG 1 1.911 -2.142 4.729 0.00 0.00 +0.145 A ATOM 11 C LIG 1 2.040 -3.291 5.510 0.00 0.00 +0.037 A ATOM 12 C LIG 1 2.954 -3.319 6.563 0.00 0.00 +0.003 A ATOM 13 C LIG 1 3.738 -2.198 6.836 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.609 -1.050 6.056 0.00 0.00 +0.003 A ATOM 15 C LIG 1 2.695 -1.021 5.003 0.00 0.00 +0.037 A ENDBRANCH 9 10 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 3.719 -2.693 -1.474 0.00 0.00 +0.122 C ATOM 17 N LIG 1 3.429 -3.046 -2.541 0.00 0.00 -0.192 NA ENDBRANCH 1 16 BRANCH 1 18 ATOM 18 O LIG 1 5.156 -1.304 -0.191 0.00 0.00 -0.432 OA BRANCH 18 19 ATOM 19 C LIG 1 6.029 -1.332 0.854 0.00 0.00 +0.318 C ATOM 20 O LIG 1 5.973 -2.068 1.830 0.00 0.00 -0.250 OA BRANCH 19 21 ATOM 21 C LIG 1 7.099 -0.305 0.638 0.00 0.00 +0.103 C ATOM 22 C LIG 1 6.885 1.118 1.065 0.00 0.00 +0.015 C ATOM 23 C LIG 1 7.427 2.188 0.178 0.00 0.00 +0.001 C ATOM 24 C LIG 1 5.603 1.490 1.732 0.00 0.00 +0.001 C ATOM 25 C LIG 1 7.829 0.238 1.831 0.00 0.00 +0.035 C BRANCH 25 26 ATOM 26 C LIG 1 9.267 0.440 1.734 0.00 0.00 -0.003 C ATOM 27 C LIG 1 10.027 1.276 2.458 0.00 0.00 +0.111 C ATOM 28 CL LIG 1 9.365 2.297 3.684 0.00 0.00 -0.070 Cl ATOM 29 CL LIG 1 11.732 1.368 2.183 0.00 0.00 -0.070 Cl ENDBRANCH 25 26 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 8 ENDMDL MODEL 1688 REMARK Name = DCSD001875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.027 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.070 A ATOM 3 CL LIG 1 4.228 -2.321 -0.291 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.078 A ATOM 5 CL LIG 1 4.159 -2.389 2.915 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.131 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.213 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.098 A ATOM 9 CL LIG 1 -0.460 0.264 -0.358 0.00 0.00 -0.079 Cl ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 1.728 -1.087 4.153 0.00 0.00 +0.392 C ATOM 11 O LIG 1 1.154 -2.078 4.733 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 2.244 -0.102 4.797 0.00 0.00 -0.240 OA ENDBRANCH 6 10 BRANCH 7 13 ATOM 13 O LIG 1 -0.290 0.076 2.618 0.00 0.00 -0.285 OA ATOM 14 H LIG 1 -0.923 0.445 1.984 0.00 0.00 +0.000 HD ENDBRANCH 7 13 TORSDOF 2 ENDMDL MODEL 1689 REMARK Name = DCSD001876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.515 -0.778 4.897 0.00 0.00 +0.078 A ATOM 2 C LIG 1 0.464 -0.952 6.280 0.00 0.00 +0.202 A ATOM 3 C LIG 1 -0.705 -0.646 6.979 0.00 0.00 +0.079 A ATOM 4 C LIG 1 -1.821 -0.167 6.294 0.00 0.00 +0.142 A ATOM 5 C LIG 1 -1.770 0.006 4.911 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -0.602 -0.299 4.213 0.00 0.00 +0.009 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.199 C ATOM 8 O LIG 1 1.871 -2.256 3.695 0.00 0.00 -0.286 OA BRANCH 7 12 ATOM 9 C LIG 1 4.802 1.768 3.420 0.00 0.00 +0.000 A ATOM 10 C LIG 1 3.664 2.123 4.145 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.663 1.181 4.378 0.00 0.00 +0.003 A ATOM 12 C LIG 1 2.799 -0.118 3.886 0.00 0.00 +0.039 A ATOM 13 C LIG 1 3.937 -0.473 3.162 0.00 0.00 +0.003 A ATOM 14 C LIG 1 4.938 0.469 2.929 0.00 0.00 +0.000 A ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 2 15 ATOM 15 O LIG 1 1.544 -1.419 6.968 0.00 0.00 -0.286 OA ATOM 16 H LIG 1 2.280 -1.588 6.359 0.00 0.00 +0.000 HD ENDBRANCH 2 15 BRANCH 4 17 ATOM 17 O LIG 1 -2.962 0.130 6.975 0.00 0.00 -0.471 OA ATOM 18 C LIG 1 -4.066 0.614 6.212 0.00 0.00 +0.253 C ENDBRANCH 4 17 TORSDOF 4 ENDMDL MODEL 1690 REMARK Name = DCSD001877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.021 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.002 A ATOM 3 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.080 A ATOM 4 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.374 0.121 2.666 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -1.317 0.664 1.978 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 -0.389 0.087 3.954 0.00 0.00 -0.241 OA ENDBRANCH 3 7 BRANCH 1 10 ATOM 10 C LIG 1 3.986 -2.288 2.773 0.00 0.00 +0.043 C BRANCH 10 11 ATOM 11 C LIG 1 3.772 -3.782 3.056 0.00 0.00 +0.110 C BRANCH 11 12 ATOM 12 C LIG 1 4.870 -4.359 3.847 0.00 0.00 +0.073 C ATOM 13 N LIG 1 5.735 -4.814 4.472 0.00 0.00 -0.196 NA ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 1691 REMARK Name = DCSD001878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.084 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.202 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.084 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.202 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.084 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.202 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.974 -2.191 -0.049 0.00 0.00 -0.286 OA ATOM 8 H LIG 1 3.860 -2.097 -1.008 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 4 9 ATOM 9 O LIG 1 1.757 -1.099 4.036 0.00 0.00 -0.286 OA ATOM 10 H LIG 1 2.544 -1.544 4.390 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 6 11 ATOM 11 O LIG 1 -0.204 0.117 -0.142 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 -0.032 0.052 -1.095 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 3 ENDMDL MODEL 1692 REMARK Name = DCSD001879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.816 -1.316 0.239 0.00 0.00 +0.000 A ATOM 2 C LIG 1 5.424 -1.232 0.376 0.00 0.00 +0.003 A ATOM 3 C LIG 1 4.718 -0.316 -0.427 0.00 0.00 +0.037 A ATOM 4 C LIG 1 5.437 0.468 -1.324 0.00 0.00 +0.145 A ATOM 5 O LIG 1 4.599 1.291 -2.013 0.00 0.00 -0.454 OA ATOM 6 C LIG 1 3.336 1.044 -1.567 0.00 0.00 +0.145 A ATOM 7 C LIG 1 2.180 1.678 -2.019 0.00 0.00 +0.037 A ATOM 8 C LIG 1 0.978 1.277 -1.429 0.00 0.00 +0.003 A ATOM 9 C LIG 1 0.950 0.291 -0.441 0.00 0.00 +0.000 A ATOM 10 C LIG 1 2.129 -0.329 -0.006 0.00 0.00 +0.003 A ATOM 11 C LIG 1 6.821 0.407 -1.482 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.352 0.058 -0.585 0.00 0.00 +0.037 A ATOM 13 C LIG 1 7.500 -0.510 -0.674 0.00 0.00 +0.003 A ENDROOT TORSDOF 0 ENDMDL MODEL 1693 REMARK Name = DCSD001880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.007 -0.479 0.605 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.860 -0.878 1.641 0.00 0.00 +0.021 A ATOM 3 C LIG 1 2.308 -1.107 2.913 0.00 0.00 +0.100 A ATOM 4 N LIG 1 2.915 -1.500 4.084 0.00 0.00 -0.229 NA ATOM 5 C LIG 1 1.945 -1.563 4.967 0.00 0.00 +0.140 A ATOM 6 N LIG 1 0.736 -1.230 4.423 0.00 0.00 -0.229 N ATOM 7 H LIG 1 -0.153 -1.207 4.907 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 2.067 -1.941 6.388 0.00 0.00 +0.074 C ATOM 9 C LIG 1 0.940 -0.931 3.100 0.00 0.00 +0.100 A ATOM 10 C LIG 1 0.072 -0.534 2.083 0.00 0.00 +0.021 A ATOM 11 C LIG 1 0.638 -0.310 0.824 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 1694 REMARK Name = DCSD001881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.173 -1.519 -1.444 0.00 0.00 +0.574 C ATOM 2 N LIG 1 0.071 -1.849 -2.768 0.00 0.00 +0.139 N ATOM 3 H LIG 1 -0.172 -2.766 -3.136 0.00 0.00 +0.139 HD ATOM 4 H LIG 1 0.500 -1.184 -3.407 0.00 0.00 +0.139 HD ENDROOT BRANCH 1 5 ATOM 5 N LIG 1 -0.759 -2.445 -0.594 0.00 0.00 +0.139 N ATOM 6 H LIG 1 -1.018 -3.372 -0.923 0.00 0.00 +0.592 HD ATOM 7 H LIG 1 -0.947 -2.222 0.381 0.00 0.00 -0.198 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 0.169 -0.261 -0.968 0.00 0.00 +0.139 N ATOM 9 H LIG 1 0.599 0.432 -1.575 0.00 0.00 -0.198 HD ATOM 10 H LIG 1 -0.002 0.001 -0.001 0.00 0.00 -0.198 HD ENDBRANCH 1 8 TORSDOF 2 ENDMDL MODEL 1695 REMARK Name = DCSD001883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.847 -1.113 0.105 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.090 -1.370 -0.477 0.00 0.00 +0.001 A ATOM 3 C LIG 1 3.419 -0.681 -1.629 0.00 0.00 +0.018 A ATOM 4 C LIG 1 4.648 -0.735 -2.476 0.00 0.00 +0.031 C ATOM 5 C LIG 1 4.245 0.290 -3.532 0.00 0.00 +0.097 C ATOM 6 N LIG 1 3.073 0.827 -3.372 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 2.541 0.244 -2.207 0.00 0.00 +0.081 A ATOM 8 C LIG 1 1.307 0.504 -1.636 0.00 0.00 +0.019 A ATOM 9 C LIG 1 0.963 -0.184 -0.469 0.00 0.00 +0.002 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 4.906 -2.090 -3.107 0.00 0.00 +0.210 C BRANCH 10 11 ATOM 11 O LIG 1 6.085 -2.015 -3.892 0.00 0.00 -0.215 OA ATOM 12 H LIG 1 6.223 -2.894 -4.280 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 1696 REMARK Name = DCSD001884 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.045 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.003 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.975 -2.280 2.726 0.00 0.00 +0.234 C ATOM 8 O LIG 1 5.131 -2.314 2.298 0.00 0.00 -0.283 OA ENDBRANCH 3 7 BRANCH 4 9 ATOM 9 C LIG 1 1.726 -1.085 4.131 0.00 0.00 +0.234 C ATOM 10 O LIG 1 0.660 -1.107 4.749 0.00 0.00 -0.283 OA ENDBRANCH 4 9 TORSDOF 2 ENDMDL MODEL 1697 REMARK Name = DCSD001885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.412 -0.452 3.175 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.239 -0.287 2.162 0.00 0.00 +0.027 C ATOM 3 C LIG 1 0.753 -1.465 2.216 0.00 0.00 +0.002 C ATOM 4 C LIG 1 0.534 1.017 2.447 0.00 0.00 +0.002 C ATOM 5 C LIG 1 -0.800 -0.192 0.725 0.00 0.00 +0.002 C ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 -2.440 0.697 3.138 0.00 0.00 +0.382 C ATOM 7 OXT LIG 1 -3.624 0.368 2.845 0.00 0.00 -0.244 OA ATOM 8 O LIG 1 -1.965 1.840 3.395 0.00 0.00 -0.244 OA ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 N LIG 1 -0.941 -0.671 4.528 0.00 0.00 -0.121 NA ATOM 10 H1 LIG 1 -1.566 -0.485 5.290 0.00 0.00 +0.000 HD ATOM 11 H2 LIG 1 -0.093 -1.187 4.664 0.00 0.00 +0.000 HD ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 1698 REMARK Name = DCSD001886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.358 0.970 1.513 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.857 0.293 2.153 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -1.046 0.650 3.629 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -2.280 -0.044 4.214 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 -2.487 0.340 5.681 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 -3.723 -0.310 6.311 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 -3.972 0.133 7.756 0.00 0.00 +0.000 C BRANCH 7 8 ATOM 8 C LIG 1 -5.205 -0.536 8.359 0.00 0.00 +0.000 C BRANCH 8 9 ATOM 9 C LIG 1 -5.152 -2.062 8.499 0.00 0.00 +0.000 C ATOM 10 O LIG 1 -4.016 -2.566 8.712 0.00 0.00 -0.500 OA ATOM 11 O LIG 1 -6.277 -2.632 8.398 0.00 0.00 -0.500 OA ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 0.590 0.556 0.058 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 1.835 1.241 -0.520 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 2.108 0.820 -1.970 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 O LIG 1 0.959 1.127 -2.756 0.00 0.00 +0.000 OA ATOM 16 H LIG 1 0.835 2.088 -2.699 0.00 0.00 +0.000 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 3.332 1.560 -2.525 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 3.686 1.228 -3.981 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 C LIG 1 4.846 2.028 -4.581 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 5.240 1.653 -6.013 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 6.370 2.515 -6.577 0.00 0.00 +0.000 C ATOM 22 C LIG 1 6.661 2.167 -8.028 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 17 ENDMDL MODEL 1699 REMARK Name = DCSD001887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.032 -2.043 6.294 0.00 0.00 +0.087 A ATOM 2 N LIG 1 3.537 -2.260 5.059 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 4.401 -2.033 4.051 0.00 0.00 +0.241 A ATOM 4 N LIG 1 5.678 -1.619 4.159 0.00 0.00 -0.211 NA ATOM 5 C LIG 1 6.108 -1.421 5.422 0.00 0.00 +0.103 A ATOM 6 C LIG 1 5.323 -1.619 6.539 0.00 0.00 +0.040 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 1.046 -1.832 8.527 0.00 0.00 +0.021 A ATOM 8 C LIG 1 1.411 -2.798 9.451 0.00 0.00 +0.099 A ATOM 9 N LIG 1 2.561 -3.506 9.390 0.00 0.00 -0.242 NA ATOM 10 C LIG 1 3.382 -3.230 8.352 0.00 0.00 +0.100 A ATOM 11 C LIG 1 3.109 -2.285 7.377 0.00 0.00 +0.037 A ATOM 12 C LIG 1 1.916 -1.577 7.473 0.00 0.00 +0.005 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 N LIG 1 3.918 -2.249 2.748 0.00 0.00 -0.178 N ATOM 14 H LIG 1 4.601 -2.066 2.020 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 2.666 -2.674 2.251 0.00 0.00 +0.076 A ATOM 16 C LIG 1 2.578 -3.388 1.056 0.00 0.00 -0.006 A ATOM 17 C LIG 1 3.800 -3.727 0.266 0.00 0.00 +0.032 C ATOM 18 C LIG 1 1.333 -3.799 0.580 0.00 0.00 +0.003 A ATOM 19 C LIG 1 0.176 -3.496 1.299 0.00 0.00 +0.075 A ATOM 20 C LIG 1 0.265 -2.781 2.493 0.00 0.00 +0.291 A ATOM 21 C LIG 1 1.510 -2.370 2.969 0.00 0.00 +0.091 A BRANCH 20 22 ATOM 22 N LIG 1 -0.913 -2.472 3.224 0.00 0.00 +0.081 N ATOM 23 O LIG 1 -0.811 -1.829 4.296 0.00 0.00 +0.042 OA ATOM 24 O LIG 1 -2.022 -2.852 2.778 0.00 0.00 -0.576 OA ENDBRANCH 20 22 ENDBRANCH 13 15 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 1700 REMARK Name = DCSD001888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.027 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.038 A ATOM 3 BR LIG 1 2.601 1.157 0.882 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.033 A ATOM 5 CA LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.161 A ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.237 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 0.988 -2.117 4.742 0.00 0.00 +0.405 C ATOM 9 OXT LIG 1 2.063 -1.792 5.369 0.00 0.00 -0.239 OA ATOM 10 O LIG 1 0.128 -2.946 5.221 0.00 0.00 -0.239 OA ENDBRANCH 5 8 TORSDOF 1 ENDMDL MODEL 1701 REMARK Name = DCSD001889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.141 -0.646 0.402 0.00 0.00 -0.199 NA ATOM 2 H LIG 1 -1.155 -0.625 0.511 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.476 -0.786 1.714 0.00 0.00 +0.203 C BRANCH 3 4 ATOM 4 C LIG 1 0.029 0.424 2.517 0.00 0.00 +0.382 C ATOM 5 O LIG 1 0.964 1.159 2.945 0.00 0.00 -0.244 OA ATOM 6 O LIG 1 -1.220 0.539 2.667 0.00 0.00 -0.244 OA ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 7 ATOM 7 C LIG 1 0.231 -1.756 -0.460 0.00 0.00 +0.148 C BRANCH 7 8 ATOM 8 P LIG 1 -0.597 -1.293 -2.061 0.00 0.00 +0.135 P ATOM 9 O LIG 1 -2.076 -1.246 -1.692 0.00 0.00 -0.459 OA ATOM 10 O LIG 1 -0.194 -2.453 -2.965 0.00 0.00 -0.356 OA ATOM 11 O LIG 1 0.039 0.048 -2.411 0.00 0.00 -0.356 OA ENDBRANCH 7 8 ENDBRANCH 1 7 TORSDOF 4 ENDMDL MODEL 1702 REMARK Name = DCSD001890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.021 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.057 A ATOM 4 CL LIG 1 4.141 -2.380 2.927 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.059 A ATOM 7 CL LIG 1 -0.566 0.225 2.786 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.011 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.057 -2.236 -0.151 0.00 0.00 +0.209 C BRANCH 9 10 ATOM 10 O LIG 1 5.191 -1.384 -0.058 0.00 0.00 -0.215 OA ATOM 11 H LIG 1 5.904 -1.810 -0.561 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 2 ENDMDL MODEL 1703 REMARK Name = DCSD001891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.505 1.915 -0.878 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.617 2.515 0.035 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.345 1.751 0.701 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.382 0.398 0.424 0.00 0.00 +0.082 A ATOM 5 C LIG 1 1.254 -0.626 0.953 0.00 0.00 +0.348 C ATOM 6 O LIG 1 0.854 -1.782 0.339 0.00 0.00 -0.386 OA ATOM 7 C LIG 1 -0.188 -1.599 -0.529 0.00 0.00 +0.348 C ATOM 8 O LIG 1 -0.744 -2.440 -1.206 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 2.147 -0.490 1.764 0.00 0.00 -0.244 OA ATOM 10 C LIG 1 -0.484 -0.185 -0.465 0.00 0.00 +0.082 A ATOM 11 C LIG 1 -1.444 0.544 -1.138 0.00 0.00 +0.007 A ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -0.702 3.938 0.285 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.147 4.794 -0.726 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.208 6.142 -0.433 0.00 0.00 +0.082 A ATOM 15 C LIG 1 -1.623 7.247 -1.267 0.00 0.00 +0.348 C ATOM 16 O LIG 1 -1.487 8.357 -0.477 0.00 0.00 -0.386 OA ATOM 17 C LIG 1 -1.027 8.070 0.780 0.00 0.00 +0.348 C ATOM 18 O LIG 1 -0.814 8.851 1.685 0.00 0.00 -0.244 OA ATOM 19 O LIG 1 -2.007 7.201 -2.418 0.00 0.00 -0.244 OA ATOM 20 C LIG 1 -0.851 6.636 0.795 0.00 0.00 +0.082 A ATOM 21 C LIG 1 -0.408 5.815 1.813 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -0.335 4.445 1.546 0.00 0.00 +0.000 A ENDBRANCH 2 12 TORSDOF 1 ENDMDL MODEL 1704 REMARK Name = DCSD001892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.129 -0.926 -0.568 0.00 0.00 +0.035 C ATOM 2 C LIG 1 -1.192 -1.696 -0.727 0.00 0.00 +0.152 C ATOM 3 C LIG 1 -1.712 -2.098 0.660 0.00 0.00 +0.035 C ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.244 -0.916 -1.580 0.00 0.00 +0.152 C ATOM 5 C LIG 1 -1.812 -0.708 -3.038 0.00 0.00 +0.035 C ATOM 6 C LIG 1 -2.614 0.444 -0.964 0.00 0.00 +0.035 C BRANCH 4 7 ATOM 7 O LIG 1 -3.450 -1.698 -1.604 0.00 0.00 -0.223 OA ATOM 8 H LIG 1 -4.075 -1.202 -2.150 0.00 0.00 +0.000 HD ENDBRANCH 4 7 ENDBRANCH 2 4 BRANCH 2 9 ATOM 9 O LIG 1 -0.878 -2.910 -1.429 0.00 0.00 -0.223 OA ATOM 10 H LIG 1 -0.241 -3.379 -0.874 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 1705 REMARK Name = DCSD001893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.564 -4.426 -2.384 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.859 -4.262 -1.890 0.00 0.00 -0.020 A ATOM 4 C LIG 1 3.939 -4.207 -2.771 0.00 0.00 -0.001 A ATOM 5 C LIG 1 3.725 -4.316 -4.145 0.00 0.00 +0.042 A ATOM 6 C LIG 1 2.430 -4.479 -4.638 0.00 0.00 +0.196 A ATOM 7 C LIG 1 1.350 -4.534 -3.757 0.00 0.00 +0.042 A BRANCH 6 8 ATOM 8 O LIG 1 2.221 -4.586 -5.979 0.00 0.00 -0.287 OA ATOM 9 H LIG 1 3.064 -4.530 -6.456 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C BRANCH 10 11 ATOM 11 N LIG 1 4.109 -1.899 -0.397 0.00 0.00 -0.121 NA ATOM 12 H LIG 1 4.010 -0.898 -0.390 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 5.002 -2.323 -0.583 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 1.681 -2.069 -0.046 0.00 0.00 +0.335 C ATOM 15 O LIG 1 1.518 -1.036 -0.688 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 0.694 -2.763 0.588 0.00 0.00 -0.443 OA ATOM 17 C LIG 1 -0.623 -2.215 0.474 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 1706 REMARK Name = DCSD001894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.059 0.095 -0.672 0.00 0.00 -0.018 C ATOM 2 C LIG 1 0.052 -0.300 0.610 0.00 0.00 -0.018 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.036 -0.216 -1.635 0.00 0.00 +0.093 C ATOM 4 BR LIG 1 -1.729 1.458 -2.339 0.00 0.00 -0.076 Br ENDBRANCH 1 3 BRANCH 2 5 ATOM 5 C LIG 1 1.158 -0.009 1.566 0.00 0.00 +0.093 C ATOM 6 BR LIG 1 0.447 1.074 3.015 0.00 0.00 -0.076 Br ENDBRANCH 2 5 TORSDOF 2 ENDMDL MODEL 1707 REMARK Name = DCSD001895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.125 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.285 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.193 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.146 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.193 NA ATOM 6 C LIG 1 -2.697 -1.214 3.357 0.00 0.00 +0.074 C ATOM 7 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.285 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 0.965 1.703 4.062 0.00 0.00 -0.265 OA ATOM 9 H LIG 1 1.689 2.132 3.584 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 7 10 ATOM 10 O LIG 1 0.087 -0.001 -0.274 0.00 0.00 -0.265 OA ATOM 11 H LIG 1 0.867 0.534 -0.479 0.00 0.00 +0.000 HD ENDBRANCH 7 10 TORSDOF 2 ENDMDL MODEL 1708 REMARK Name = DCSD001896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.164 2.644 2.812 0.00 0.00 +0.186 C ATOM 2 C LIG 1 -0.210 1.990 1.407 0.00 0.00 +0.037 C ATOM 3 C LIG 1 1.245 1.859 0.622 0.00 0.00 +0.016 C ATOM 4 C LIG 1 1.489 0.602 -0.291 0.00 0.00 +0.030 C ATOM 5 C LIG 1 1.037 -0.847 0.284 0.00 0.00 +0.016 C ATOM 6 C LIG 1 0.756 -1.901 -0.856 0.00 0.00 +0.017 C ATOM 7 C LIG 1 -0.178 -1.318 -2.059 0.00 0.00 -0.010 C ATOM 8 C LIG 1 0.008 0.079 -2.394 0.00 0.00 +0.049 C ATOM 9 CL LIG 1 -0.963 0.953 -3.482 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -1.246 -2.018 -2.372 0.00 0.00 +0.034 C ATOM 11 C LIG 1 -1.929 -3.197 -1.868 0.00 0.00 +0.173 C ATOM 12 O LIG 1 -2.959 -3.673 -2.312 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 -1.170 -3.704 -0.746 0.00 0.00 +0.070 C ATOM 14 C LIG 1 -0.006 -3.091 -0.344 0.00 0.00 +0.012 C ATOM 15 C LIG 1 2.105 -2.373 -1.500 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -0.150 -0.568 1.101 0.00 0.00 -0.004 C ATOM 17 C LIG 1 0.746 0.725 -1.552 0.00 0.00 -0.020 C ATOM 18 C LIG 1 2.157 1.869 1.781 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -0.661 0.600 1.559 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -1.218 2.825 0.570 0.00 0.00 +0.004 C ATOM 21 C LIG 1 1.577 2.272 2.938 0.00 0.00 +0.047 C ENDROOT BRANCH 1 23 ATOM 22 C LIG 1 1.170 5.042 2.330 0.00 0.00 +0.076 C ATOM 23 C LIG 1 0.043 4.145 2.849 0.00 0.00 +0.187 C ATOM 24 O LIG 1 -0.898 4.800 3.260 0.00 0.00 -0.292 OA ENDBRANCH 1 23 BRANCH 1 25 ATOM 25 O LIG 1 -0.603 2.136 3.885 0.00 0.00 -0.449 OA BRANCH 25 26 ATOM 26 C LIG 1 -0.233 2.559 5.118 0.00 0.00 +0.318 C ATOM 27 O LIG 1 0.659 3.310 5.464 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 -1.065 2.007 6.264 0.00 0.00 +0.121 C ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 3 ENDMDL MODEL 1709 REMARK Name = DCSD001897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.950 0.121 0.507 0.00 0.00 -0.005 C ATOM 2 C LIG 1 1.784 0.417 -0.503 0.00 0.00 -0.005 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.008 0.775 1.804 0.00 0.00 -0.031 C ATOM 4 C LIG 1 -0.359 1.129 2.436 0.00 0.00 +0.018 C ATOM 5 C LIG 1 -1.334 -0.074 2.427 0.00 0.00 +0.004 C ATOM 6 C LIG 1 -1.006 2.292 1.649 0.00 0.00 +0.004 C ATOM 7 C LIG 1 -0.209 1.548 3.924 0.00 0.00 +0.004 C ATOM 8 C LIG 1 0.954 2.498 4.139 0.00 0.00 +0.005 C ATOM 9 C LIG 1 2.256 1.832 3.720 0.00 0.00 +0.022 C ATOM 10 C LIG 1 2.185 1.075 2.409 0.00 0.00 -0.048 C ATOM 11 C LIG 1 3.560 0.720 1.892 0.00 0.00 +0.026 C ENDBRANCH 1 3 BRANCH 2 12 ATOM 12 C LIG 1 1.786 -0.196 -1.832 0.00 0.00 -0.022 C ATOM 13 C LIG 1 0.756 -1.268 -2.105 0.00 0.00 +0.031 C ATOM 14 C LIG 1 2.647 0.135 -2.819 0.00 0.00 -0.004 C BRANCH 14 15 ATOM 15 C LIG 1 2.734 -0.407 -4.162 0.00 0.00 -0.001 C ATOM 16 C LIG 1 3.646 0.015 -5.055 0.00 0.00 -0.004 C BRANCH 16 17 ATOM 17 C LIG 1 3.815 -0.468 -6.428 0.00 0.00 -0.015 C ATOM 18 C LIG 1 2.873 -1.537 -6.920 0.00 0.00 +0.031 C ATOM 19 C LIG 1 4.788 0.074 -7.185 0.00 0.00 +0.082 C BRANCH 19 20 ATOM 20 C LIG 1 5.064 -0.364 -8.622 0.00 0.00 +0.388 C ATOM 21 O LIG 1 6.216 -0.848 -8.814 0.00 0.00 -0.241 OA ATOM 22 O LIG 1 4.102 -0.218 -9.429 0.00 0.00 -0.241 OA ENDBRANCH 19 20 ENDBRANCH 16 17 ENDBRANCH 14 15 ENDBRANCH 2 12 TORSDOF 5 ENDMDL MODEL 1710 REMARK Name = DCSD001898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.170 -2.391 0.417 0.00 0.00 +0.284 C ATOM 2 O LIG 1 1.868 -1.522 0.928 0.00 0.00 -0.267 OA ATOM 3 N LIG 1 1.466 -3.735 0.439 0.00 0.00 -0.084 N ATOM 4 H LIG 1 2.307 -4.072 0.895 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 0.837 -4.395 -0.007 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 -0.538 -0.847 -0.412 0.00 0.00 +0.005 C ATOM 7 C LIG 1 -0.099 -2.103 -0.297 0.00 0.00 +0.061 C ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 1711 REMARK Name = DCSD001899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.453 -1.040 0.909 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.030 0.302 0.294 0.00 0.00 +0.000 C ATOM 3 O LIG 1 0.123 1.244 1.214 0.00 0.00 -1.000 OA ATOM 4 C LIG 1 0.955 0.655 -0.879 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -1.425 0.220 -0.192 0.00 0.00 +0.000 C ENDROOT TORSDOF 0 ENDMDL MODEL 1712 REMARK Name = DCSD001900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.074 -2.244 -0.111 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.005 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.004 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.011 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -0.389 0.131 2.674 0.00 0.00 +0.140 C BRANCH 8 9 ATOM 9 C LIG 1 -0.090 1.601 2.963 0.00 0.00 +0.369 C ATOM 10 O LIG 1 -0.036 1.909 4.187 0.00 0.00 -0.245 OA ATOM 11 O LIG 1 0.075 2.327 1.941 0.00 0.00 -0.245 OA ENDBRANCH 8 9 ENDBRANCH 6 8 TORSDOF 2 ENDMDL MODEL 1713 REMARK Name = DCSD001901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.052 2.478 1.338 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.236 2.290 0.841 0.00 0.00 +0.006 A ATOM 3 C LIG 1 0.582 1.074 0.240 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.942 0.878 -0.284 0.00 0.00 +0.348 C ATOM 5 O LIG 1 2.236 -0.316 -0.860 0.00 0.00 -0.386 OA ATOM 6 C LIG 1 1.359 -1.344 -0.985 0.00 0.00 +0.348 C ATOM 7 O LIG 1 1.685 -2.400 -1.516 0.00 0.00 -0.244 OA ATOM 8 C LIG 1 -0.003 -1.156 -0.462 0.00 0.00 +0.076 A ATOM 9 C LIG 1 -0.939 -2.191 -0.570 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -2.230 -2.015 -0.076 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.591 -0.810 0.525 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.660 0.234 0.638 0.00 0.00 +0.000 A ATOM 13 O LIG 1 2.779 1.770 -0.201 0.00 0.00 -0.244 OA ATOM 14 C LIG 1 -0.350 0.049 0.135 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -1.996 1.457 1.238 0.00 0.00 +0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 1714 REMARK Name = DCSD001902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.869 2.732 -0.772 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -3.148 2.133 -0.872 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -3.252 0.756 -0.650 0.00 0.00 +0.033 A ATOM 4 S LIG 1 -4.881 0.215 -0.817 0.00 0.00 -0.087 S ATOM 5 C LIG 1 -5.444 1.783 -1.178 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -2.125 -0.026 -0.335 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -0.877 0.594 -0.243 0.00 0.00 +0.139 A ATOM 8 C LIG 1 -4.427 2.709 -1.176 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.748 1.958 -0.459 0.00 0.00 +0.037 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -6.850 1.980 -1.437 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -7.465 1.309 -2.494 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -8.825 1.499 -2.744 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -9.568 2.361 -1.937 0.00 0.00 +0.139 A ATOM 14 C LIG 1 -8.953 3.032 -0.880 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -7.594 2.841 -0.630 0.00 0.00 +0.004 A BRANCH 13 16 ATOM 16 O LIG 1 -10.894 2.546 -2.181 0.00 0.00 -0.471 OA ATOM 17 C LIG 1 -11.459 1.829 -3.277 0.00 0.00 +0.253 C ENDBRANCH 13 16 ENDBRANCH 5 10 BRANCH 7 18 ATOM 18 O LIG 1 0.223 -0.151 0.062 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 0.023 -1.547 0.272 0.00 0.00 +0.253 C ENDBRANCH 7 18 TORSDOF 3 ENDMDL MODEL 1715 REMARK Name = DCSD001903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.223 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.111 4.949 4.441 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -1.940 4.313 4.857 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -1.931 2.934 5.063 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -3.093 2.190 4.854 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -4.263 2.825 4.438 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -4.272 4.205 4.232 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.154 N ATOM 9 H LIG 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.296 0.230 3.407 0.00 0.00 +0.422 C ATOM 11 O LIG 1 -1.798 0.854 2.478 0.00 0.00 -0.225 OA BRANCH 10 12 ATOM 12 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 0.562 -0.396 2.073 0.00 0.00 +0.138 C ATOM 14 C LIG 1 -0.346 -1.018 1.014 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.855 -1.197 2.208 0.00 0.00 +0.044 C ATOM 16 C LIG 1 0.867 1.064 1.740 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 8 BRANCH 1 17 ATOM 17 C LIG 1 -3.459 0.404 6.535 0.00 0.00 +0.389 C ATOM 18 OXT LIG 1 -4.503 -0.285 6.714 0.00 0.00 -0.243 OA ATOM 19 O LIG 1 -2.672 0.899 7.394 0.00 0.00 -0.243 OA ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 1716 REMARK Name = DCSD001905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.649 0.341 -0.234 0.00 0.00 +0.154 C ATOM 2 N LIG 1 0.838 0.887 0.881 0.00 0.00 -0.230 NA ATOM 3 C LIG 1 -0.298 1.647 0.302 0.00 0.00 +0.154 C ATOM 4 N LIG 1 -1.142 0.796 -0.573 0.00 0.00 -0.230 NA ATOM 5 C LIG 1 -1.649 -0.341 0.234 0.00 0.00 +0.154 C ATOM 6 N LIG 1 -0.544 -1.145 0.812 0.00 0.00 -0.230 NA ATOM 7 C LIG 1 0.298 -1.647 -0.302 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -0.288 0.252 -1.657 0.00 0.00 +0.154 C ATOM 9 C LIG 1 0.288 -0.252 1.657 0.00 0.00 +0.154 C ATOM 10 N LIG 1 0.848 -0.538 -1.121 0.00 0.00 -0.230 NA ENDROOT TORSDOF 0 ENDMDL MODEL 1717 REMARK Name = DCSD001906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.261 -0.000 -0.050 0.00 0.00 +0.324 C ATOM 2 O LIG 1 0.362 -0.145 0.954 0.00 0.00 -0.392 OA ATOM 3 C LIG 1 -0.979 -0.021 0.796 0.00 0.00 +0.324 C ATOM 4 O LIG 1 -1.738 -0.126 1.759 0.00 0.00 -0.250 OA ATOM 5 C LIG 1 -1.515 0.304 -0.566 0.00 0.00 +0.111 C ATOM 6 C LIG 1 -0.617 -0.250 -1.640 0.00 0.00 +0.023 C ATOM 7 O LIG 1 2.468 -0.088 0.171 0.00 0.00 -0.250 OA ATOM 8 C LIG 1 0.758 0.327 -1.424 0.00 0.00 +0.111 C ENDROOT TORSDOF 0 ENDMDL MODEL 1718 REMARK Name = DCSD001907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 10.988 2.311 0.796 0.00 0.00 -0.277 N ATOM 2 C LIG 1 11.807 1.690 1.574 0.00 0.00 +0.301 C ATOM 3 N LIG 1 11.641 1.810 2.935 0.00 0.00 -0.194 NA ATOM 4 C LIG 1 10.633 2.572 2.998 0.00 0.00 +0.102 C ATOM 5 C LIG 1 10.060 3.000 4.133 0.00 0.00 +0.021 C ATOM 6 C LIG 1 8.902 3.876 4.034 0.00 0.00 +0.002 C ATOM 7 C LIG 1 8.420 4.244 2.830 0.00 0.00 +0.008 C ATOM 8 C LIG 1 9.049 3.773 1.597 0.00 0.00 +0.093 C ATOM 9 C LIG 1 10.116 2.966 1.686 0.00 0.00 +0.088 C ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 8.456 4.225 0.331 0.00 0.00 +0.345 C ATOM 11 O LIG 1 8.798 5.243 -0.244 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 7.507 3.331 -0.040 0.00 0.00 -0.410 OA BRANCH 12 13 ATOM 13 C LIG 1 6.801 3.598 -1.267 0.00 0.00 +0.348 C ATOM 14 C LIG 1 5.696 4.609 -0.993 0.00 0.00 +0.100 C BRANCH 13 15 ATOM 15 O LIG 1 6.165 2.403 -1.769 0.00 0.00 -0.382 OA BRANCH 15 16 ATOM 16 C LIG 1 6.952 1.553 -2.486 0.00 0.00 +0.514 C ATOM 17 O LIG 1 8.138 1.712 -2.741 0.00 0.00 -0.203 OA BRANCH 16 18 ATOM 18 O LIG 1 6.186 0.495 -2.872 0.00 0.00 -0.422 OA BRANCH 18 19 ATOM 19 C LIG 1 6.854 -0.500 -3.639 0.00 0.00 +0.172 C ATOM 20 C LIG 1 5.868 -1.145 -4.612 0.00 0.00 +0.044 C ATOM 21 C LIG 1 6.513 -2.287 -5.391 0.00 0.00 +0.004 C ATOM 22 C LIG 1 7.141 -3.319 -4.457 0.00 0.00 +0.000 C ATOM 23 C LIG 1 8.126 -2.676 -3.483 0.00 0.00 +0.004 C ATOM 24 C LIG 1 7.480 -1.534 -2.705 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 8 10 BRANCH 1 25 ATOM 25 C LIG 1 10.912 2.375 -0.657 0.00 0.00 +0.137 C BRANCH 25 29 ATOM 26 C LIG 1 14.610 3.916 -2.187 0.00 0.00 -0.001 A ATOM 27 C LIG 1 13.696 4.775 -1.576 0.00 0.00 -0.000 A ATOM 28 C LIG 1 12.493 4.274 -1.078 0.00 0.00 -0.002 A ATOM 29 C LIG 1 12.204 2.914 -1.192 0.00 0.00 +0.001 A ATOM 30 C LIG 1 13.118 2.055 -1.803 0.00 0.00 -0.002 A ATOM 31 C LIG 1 14.321 2.557 -2.300 0.00 0.00 -0.000 A BRANCH 26 34 ATOM 32 C LIG 1 17.079 5.386 -4.558 0.00 0.00 +0.000 A ATOM 33 C LIG 1 15.895 4.878 -4.025 0.00 0.00 -0.001 A ATOM 34 C LIG 1 15.858 4.436 -2.703 0.00 0.00 -0.006 A ATOM 35 C LIG 1 17.006 4.502 -1.913 0.00 0.00 -0.015 A ATOM 36 C LIG 1 18.191 5.009 -2.446 0.00 0.00 -0.007 A ATOM 37 C LIG 1 18.228 5.451 -3.769 0.00 0.00 -0.001 A BRANCH 35 38 ATOM 38 C LIG 1 17.008 4.053 -0.537 0.00 0.00 +0.044 A ATOM 39 N LIG 1 17.810 4.580 0.424 0.00 0.00 -0.289 N ATOM 40 H LIG 1 18.499 5.321 0.373 0.00 0.00 +0.000 HD ATOM 41 N LIG 1 17.585 3.960 1.592 0.00 0.00 -0.218 NA ATOM 42 N LIG 1 16.646 3.060 1.327 0.00 0.00 -0.218 NA ATOM 43 N LIG 1 16.276 3.106 0.002 0.00 0.00 -0.289 NA ENDBRANCH 35 38 ENDBRANCH 26 34 ENDBRANCH 25 29 ENDBRANCH 1 25 BRANCH 2 44 ATOM 44 O LIG 1 12.801 0.941 1.071 0.00 0.00 -0.448 OA BRANCH 44 45 ATOM 45 C LIG 1 13.616 0.321 2.058 0.00 0.00 +0.209 C ATOM 46 C LIG 1 14.693 -0.490 1.371 0.00 0.00 +0.051 C ENDBRANCH 44 45 ENDBRANCH 2 44 TORSDOF 13 ENDMDL MODEL 1719 REMARK Name = DCSD001908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.017 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.074 A ATOM 3 BR LIG 1 4.367 -2.403 -0.346 0.00 0.00 -0.046 Br ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.208 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.074 A ATOM 6 BR LIG 1 1.704 -1.084 4.570 0.00 0.00 -0.046 Br ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.017 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.036 A ATOM 9 BR LIG 1 -0.599 0.339 -0.416 0.00 0.00 -0.049 Br ENDROOT BRANCH 4 10 ATOM 10 O LIG 1 3.892 -2.234 2.708 0.00 0.00 -0.285 OA ATOM 11 H LIG 1 4.561 -2.584 2.100 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 1 ENDMDL MODEL 1720 REMARK Name = DCSD001909 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.149 A ATOM 5 CL LIG 1 0.924 -2.280 4.952 0.00 0.00 -0.060 Cl ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.086 A ATOM 7 CL LIG 1 3.096 -0.175 3.725 0.00 0.00 -0.080 Cl ATOM 8 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.015 A ENDROOT TORSDOF 0 ENDMDL MODEL 1721 REMARK Name = DCSD001910 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 17 O LIG 1 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.170 -6.118 -1.307 0.00 0.00 -0.159 N ATOM 19 H LIG 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA LIG 1 -3.958 -6.792 -2.313 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LIG 1 -5.455 -6.531 -2.070 0.00 0.00 +0.384 C ATOM 22 OXT LIG 1 -6.123 -7.564 -1.772 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.844 -5.336 -2.185 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -3.498 -6.405 -3.723 0.00 0.00 +0.033 C ATOM 25 C LIG 1 -4.250 -7.159 -4.813 0.00 0.00 +0.002 C ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 6 ENDMDL MODEL 1722 REMARK Name = DCSD001911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.075 2.954 -2.455 0.00 0.00 +0.081 A ATOM 2 C LIG 1 0.792 3.132 -1.172 0.00 0.00 +0.240 A ATOM 3 O LIG 1 1.381 4.174 -0.909 0.00 0.00 -0.283 OA ATOM 4 C LIG 1 0.759 1.988 -0.232 0.00 0.00 +0.272 A ATOM 5 C LIG 1 0.091 0.892 -0.604 0.00 0.00 +0.224 A ATOM 6 O LIG 1 -0.573 0.740 -1.798 0.00 0.00 -0.449 OA ATOM 7 C LIG 1 -0.556 1.795 -2.697 0.00 0.00 +0.160 A ENDROOT BRANCH 4 8 ATOM 8 O LIG 1 1.403 2.081 0.978 0.00 0.00 -0.280 OA ATOM 9 H LIG 1 1.826 2.944 1.065 0.00 0.00 +0.000 HD ENDBRANCH 4 8 BRANCH 7 10 ATOM 10 C LIG 1 -1.304 1.528 -3.963 0.00 0.00 +0.246 C BRANCH 10 11 ATOM 11 O LIG 1 -0.747 0.406 -4.626 0.00 0.00 -0.212 OA ATOM 12 H LIG 1 -1.262 0.271 -5.439 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 7 10 TORSDOF 3 ENDMDL MODEL 1723 REMARK Name = DCSD001912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.135 -1.999 -1.694 0.00 0.00 +0.039 A ATOM 2 C LIG 1 -1.157 -2.437 -1.877 0.00 0.00 +0.088 A ATOM 3 CL LIG 1 -1.695 -3.740 -2.851 0.00 0.00 -0.075 Cl ATOM 4 S LIG 1 -2.286 -1.509 -0.982 0.00 0.00 -0.071 S ATOM 5 C LIG 1 -1.055 -0.493 -0.329 0.00 0.00 +0.089 A ATOM 6 C LIG 1 -1.309 0.597 0.560 0.00 0.00 +0.224 C ATOM 7 C LIG 1 -0.314 1.270 1.186 0.00 0.00 +0.184 C ATOM 8 N LIG 1 1.077 0.873 1.054 0.00 0.00 -0.179 N ATOM 9 S LIG 1 1.556 -0.048 -0.307 0.00 0.00 +0.077 S ATOM 10 O LIG 1 1.840 0.828 -1.426 0.00 0.00 -0.150 OA ATOM 11 O LIG 1 2.471 -1.094 0.103 0.00 0.00 -0.150 OA ATOM 12 C LIG 1 2.154 1.630 1.738 0.00 0.00 +0.140 C ATOM 13 C LIG 1 0.166 -0.899 -0.807 0.00 0.00 +0.136 A ENDROOT BRANCH 6 14 ATOM 14 O LIG 1 -2.655 0.881 0.703 0.00 0.00 -0.284 OA ATOM 15 H LIG 1 -2.766 1.619 1.309 0.00 0.00 +0.000 HD ENDBRANCH 6 14 BRANCH 7 16 ATOM 16 C LIG 1 -0.624 2.400 2.080 0.00 0.00 +0.360 C ATOM 17 O LIG 1 -0.322 2.421 3.257 0.00 0.00 -0.243 OA BRANCH 16 18 ATOM 18 O LIG 1 -1.271 3.347 1.359 0.00 0.00 -0.440 OA ATOM 19 C LIG 1 -1.641 4.518 2.095 0.00 0.00 +0.256 C ENDBRANCH 16 18 ENDBRANCH 7 16 TORSDOF 3 ENDMDL MODEL 1724 REMARK Name = DCSD001913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.967 0.939 0.598 0.00 0.00 -0.020 OA ATOM 2 S LIG 1 0.000 0.000 0.000 0.00 0.00 +0.267 S ATOM 3 O LIG 1 -0.586 0.603 -1.211 0.00 0.00 -0.113 OA ATOM 4 O LIG 1 -1.070 -0.288 0.972 0.00 0.00 -0.113 OA ATOM 5 O LIG 1 0.689 -1.253 -0.358 0.00 0.00 -0.020 OA ENDROOT TORSDOF 0 ENDMDL MODEL 1725 REMARK Name = DCSD001914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.040 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.142 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.074 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.142 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.048 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.973 -2.192 -0.049 0.00 0.00 -0.471 OA ATOM 8 C LIG 1 4.997 -2.782 0.749 0.00 0.00 +0.253 C ENDBRANCH 2 7 BRANCH 4 9 ATOM 9 O LIG 1 1.758 -1.100 4.036 0.00 0.00 -0.471 OA ATOM 10 C LIG 1 2.850 -1.724 4.710 0.00 0.00 +0.253 C ENDBRANCH 4 9 BRANCH 6 11 ATOM 11 C LIG 1 -0.273 0.157 -0.191 0.00 0.00 +0.234 C ATOM 12 O LIG 1 -1.254 0.680 0.345 0.00 0.00 -0.283 OA ENDBRANCH 6 11 TORSDOF 3 ENDMDL MODEL 1726 REMARK Name = DCSD001915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.157 1.562 0.037 0.00 0.00 +0.120 C ATOM 2 N LIG 1 -1.083 1.280 0.269 0.00 0.00 -0.188 NA ATOM 3 C LIG 1 -1.524 -0.022 0.177 0.00 0.00 +0.371 C ATOM 4 O LIG 1 -2.691 -0.326 0.432 0.00 0.00 -0.242 OA ATOM 5 N LIG 1 -0.624 -1.012 -0.222 0.00 0.00 -0.151 N ATOM 6 H LIG 1 -0.993 -1.954 -0.311 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 0.719 -0.841 -0.510 0.00 0.00 +0.295 C ATOM 8 O LIG 1 1.457 -1.756 -0.868 0.00 0.00 -0.264 OA ATOM 9 C LIG 1 1.205 0.563 -0.322 0.00 0.00 +0.135 C ATOM 10 CL LIG 1 1.922 1.097 -1.856 0.00 0.00 -0.076 Cl ENDROOT TORSDOF 0 ENDMDL MODEL 1727 REMARK Name = DCSD001916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -1.458 3.143 1.877 0.00 0.00 +0.067 A ATOM 2 C UNK A 0 -1.181 3.501 3.196 0.00 0.00 +0.051 A ATOM 3 I UNK A 0 0.422 2.566 4.242 0.00 0.00 -0.041 I ATOM 4 C UNK A 0 -1.955 4.472 3.832 0.00 0.00 +0.084 A ATOM 5 C UNK A 0 -3.006 5.084 3.149 0.00 0.00 +0.051 A ATOM 6 I UNK A 0 -4.185 6.568 4.121 0.00 0.00 -0.041 I ATOM 7 C UNK A 0 -3.283 4.726 1.830 0.00 0.00 +0.067 A ATOM 8 C UNK A 0 -2.509 3.755 1.194 0.00 0.00 +0.040 A ATOM 9 I UNK A 0 -2.930 3.210 -0.821 0.00 0.00 -0.042 I ENDROOT BRANCH 1 10 ATOM 10 C UNK A 0 -0.634 2.109 1.200 0.00 0.00 +0.266 C ATOM 11 O UNK A 0 0.368 2.452 0.579 0.00 0.00 -0.268 OA ATOM 12 N SER A 1 -1.067 0.802 1.349 0.00 0.00 -0.198 N ATOM 13 H SER A 1 -1.869 0.586 1.929 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 CA SER A 1 -0.356 -0.319 0.770 0.00 0.00 +0.161 C BRANCH 14 15 ATOM 15 CB SER A 1 -1.336 -1.432 0.402 0.00 0.00 +0.206 C BRANCH 15 16 ATOM 16 OG SER A 1 -1.998 -1.095 -0.812 0.00 0.00 -0.218 OA ATOM 17 H SER A 1 -2.607 -1.824 -1.008 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 14 15 BRANCH 14 18 ATOM 18 C SER A 1 0.705 -0.824 1.745 0.00 0.00 +0.206 C BRANCH 18 19 ATOM 19 O SER A 1 0.076 -1.258 2.946 0.00 0.00 -0.218 OA ATOM 20 H SER A 1 0.782 -1.569 3.533 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 12 14 ENDBRANCH 1 10 BRANCH 4 21 ATOM 21 N UNK A 0 -1.677 4.832 5.158 0.00 0.00 -0.176 N ATOM 22 H UNK A 0 -0.742 5.212 5.331 0.00 0.00 +0.000 HD ATOM 23 C UNK A 0 -2.516 4.730 6.273 0.00 0.00 +0.276 C ATOM 24 O UNK A 0 -3.660 4.287 6.295 0.00 0.00 -0.270 OA BRANCH 23 25 ATOM 25 C UNK A 0 -1.836 5.231 7.545 0.00 0.00 +0.230 C ATOM 26 C UNK A 0 -1.489 6.710 7.450 0.00 0.00 +0.046 C BRANCH 25 27 ATOM 27 O UNK A 0 -2.702 5.022 8.649 0.00 0.00 -0.213 OA ATOM 28 H UNK A 0 -3.515 5.524 8.470 0.00 0.00 +0.000 HD ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 4 21 BRANCH 7 29 ATOM 29 C UNK A 0 -4.385 5.369 1.113 0.00 0.00 +0.266 C ATOM 30 O UNK A 0 -4.183 6.404 0.461 0.00 0.00 -0.268 OA ATOM 31 N SER A 1 -5.631 4.746 1.191 0.00 0.00 -0.198 N ATOM 32 H SER A 1 -5.721 3.866 1.688 0.00 0.00 +0.000 HD BRANCH 31 33 ATOM 33 CA SER A 1 -6.810 5.245 0.520 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 CB SER A 1 -8.061 4.909 1.329 0.00 0.00 +0.206 C BRANCH 34 35 ATOM 35 OG SER A 1 -8.175 5.815 2.420 0.00 0.00 -0.218 OA ATOM 36 H SER A 1 -8.978 5.567 2.905 0.00 0.00 +0.000 HD ENDBRANCH 34 35 ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 C SER A 1 -6.894 4.661 -0.889 0.00 0.00 +0.206 C BRANCH 37 38 ATOM 38 O SER A 1 -6.986 3.243 -0.807 0.00 0.00 -0.218 OA ATOM 39 H SER A 1 -7.037 2.915 -1.719 0.00 0.00 +0.000 HD ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 31 33 ENDBRANCH 7 29 TORSDOF 15 ENDMDL MODEL 1728 REMARK Name = DCSD001917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.025 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.158 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.307 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.083 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.041 A ATOM 6 BR LIG 1 -0.698 0.293 2.866 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.009 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.003 -2.205 -0.098 0.00 0.00 -0.122 N ATOM 9 H LIG 1 4.722 -2.672 0.413 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.979 -2.214 -1.096 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 N LIG 1 3.922 -2.252 2.761 0.00 0.00 +0.082 N ATOM 12 O LIG 1 4.895 -1.546 3.115 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 3.836 -3.468 3.053 0.00 0.00 -0.576 OA ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 1729 REMARK Name = DCSD001918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.029 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.271 0.069 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.029 A ENDROOT BRANCH 2 8 ATOM 8 CA LIG 1 4.075 -2.243 -0.111 0.00 0.00 +0.216 C BRANCH 8 9 ATOM 9 N LIG 1 5.335 -2.044 0.585 0.00 0.00 -0.116 NA ATOM 10 H1 LIG 1 6.085 -2.681 0.403 0.00 0.00 +0.000 HD ATOM 11 H2 LIG 1 5.485 -1.177 1.059 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 3.780 -3.726 -0.404 0.00 0.00 +0.386 C ATOM 13 OXT LIG 1 3.775 -4.067 -1.620 0.00 0.00 -0.244 OA ATOM 14 O LIG 1 3.583 -4.435 0.625 0.00 0.00 -0.244 OA ENDBRANCH 8 12 ENDBRANCH 2 8 TORSDOF 3 ENDMDL MODEL 1730 REMARK Name = DCSD001919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.086 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.086 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.986 -2.287 2.740 0.00 0.00 +0.388 C ATOM 8 O LIG 1 3.904 -3.541 3.017 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 4.995 -1.564 3.080 0.00 0.00 -0.240 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 C LIG 1 1.732 -1.086 4.149 0.00 0.00 +0.388 C ATOM 11 O LIG 1 2.248 -0.101 4.795 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 1.159 -2.078 4.735 0.00 0.00 -0.240 OA ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 1731 REMARK Name = DCSD001921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.746 -2.895 -5.128 0.00 0.00 +0.006 A ATOM 2 C LIG 1 5.414 -4.091 -4.862 0.00 0.00 +0.080 A ATOM 3 C LIG 1 4.905 -4.978 -3.914 0.00 0.00 +0.006 A ATOM 4 C LIG 1 3.728 -4.671 -3.233 0.00 0.00 -0.003 A ATOM 5 C LIG 1 3.059 -3.475 -3.498 0.00 0.00 -0.006 A ATOM 6 C LIG 1 3.569 -2.588 -4.446 0.00 0.00 -0.003 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 6.656 -4.415 -5.582 0.00 0.00 +0.388 C ATOM 8 O LIG 1 7.104 -3.578 -6.453 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 7.254 -5.525 -5.318 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 C LIG 1 1.794 -3.142 -2.763 0.00 0.00 +0.099 C BRANCH 10 11 ATOM 11 N LIG 1 2.011 -2.130 -1.731 0.00 0.00 -0.267 NA ATOM 12 C LIG 1 2.649 -2.721 -0.548 0.00 0.00 +0.090 C ATOM 13 C LIG 1 2.877 -1.661 0.535 0.00 0.00 +0.090 C ATOM 14 N LIG 1 1.613 -1.012 0.905 0.00 0.00 -0.269 NA ATOM 15 C LIG 1 1.832 0.001 1.936 0.00 0.00 +0.090 C ATOM 16 C LIG 1 0.973 -0.423 -0.278 0.00 0.00 +0.090 C ATOM 17 C LIG 1 0.747 -1.482 -1.361 0.00 0.00 +0.090 C ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 1732 REMARK Name = DCSD001922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.280 -0.074 -0.431 0.00 0.00 +0.069 C ATOM 2 N LIG 1 -0.426 -0.870 -0.988 0.00 0.00 -0.195 NA ATOM 3 C LIG 1 0.897 -0.859 -0.610 0.00 0.00 +0.371 C ATOM 4 O LIG 1 1.724 -1.608 -1.135 0.00 0.00 -0.242 OA ATOM 5 N LIG 1 1.304 0.024 0.390 0.00 0.00 -0.152 N ATOM 6 H LIG 1 2.288 0.002 0.644 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 0.506 0.923 1.067 0.00 0.00 +0.284 C ATOM 8 O LIG 1 0.920 1.679 1.944 0.00 0.00 -0.265 OA ATOM 9 C LIG 1 -2.716 -0.126 -0.883 0.00 0.00 +0.052 C ATOM 10 C LIG 1 -0.930 0.911 0.646 0.00 0.00 +0.077 C ENDROOT TORSDOF 0 ENDMDL MODEL 1733 REMARK Name = DCSD001923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 -0.698 0.293 2.868 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.234 C ATOM 9 O LIG 1 4.992 -2.769 0.486 0.00 0.00 -0.283 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1734 REMARK Name = DCSD001924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.028 -2.218 -0.136 0.00 0.00 +0.001 C ATOM 2 C LIG 1 5.240 -1.643 -0.309 0.00 0.00 +0.001 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.390 -0.423 0.155 0.00 0.00 +0.003 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.020 A ATOM 5 C LIG 1 2.392 -2.243 1.745 0.00 0.00 +0.138 A ATOM 6 C LIG 1 1.332 -1.647 2.428 0.00 0.00 +0.039 A ATOM 7 C LIG 1 0.801 -0.439 1.975 0.00 0.00 +0.090 A ATOM 8 C LIG 1 1.330 0.172 0.838 0.00 0.00 +0.018 A BRANCH 5 9 ATOM 9 S LIG 1 3.024 -3.759 2.355 0.00 0.00 +0.141 S ATOM 10 O LIG 1 2.372 -3.904 3.664 0.00 0.00 -0.140 OA ATOM 11 O LIG 1 4.480 -3.577 2.435 0.00 0.00 -0.140 OA ATOM 12 O LIG 1 2.602 -4.739 1.344 0.00 0.00 -0.043 OA ENDBRANCH 5 9 BRANCH 7 13 ATOM 13 N LIG 1 -0.271 0.163 2.665 0.00 0.00 -0.128 N ATOM 14 H LIG 1 -0.610 -0.261 3.505 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -0.612 1.052 2.358 0.00 0.00 +0.000 HD ENDBRANCH 7 13 ENDBRANCH 1 4 BRANCH 2 16 ATOM 16 C LIG 1 6.365 -2.245 -1.046 0.00 0.00 +0.020 A ATOM 17 C LIG 1 6.952 -1.611 -2.141 0.00 0.00 +0.138 A ATOM 18 C LIG 1 8.016 -2.216 -2.810 0.00 0.00 +0.039 A ATOM 19 C LIG 1 8.493 -3.456 -2.384 0.00 0.00 +0.090 A ATOM 20 C LIG 1 7.906 -4.090 -1.289 0.00 0.00 +0.018 A ATOM 21 C LIG 1 6.843 -3.485 -0.620 0.00 0.00 +0.003 A BRANCH 17 22 ATOM 22 S LIG 1 6.390 -0.053 -2.715 0.00 0.00 +0.141 S ATOM 23 O LIG 1 4.938 -0.234 -2.841 0.00 0.00 -0.140 OA ATOM 24 O LIG 1 7.073 0.164 -3.999 0.00 0.00 -0.140 OA ATOM 25 O LIG 1 6.807 0.875 -1.656 0.00 0.00 -0.043 OA ENDBRANCH 17 22 BRANCH 19 26 ATOM 26 N LIG 1 9.569 -4.068 -3.060 0.00 0.00 -0.128 N ATOM 27 H LIG 1 10.011 -3.582 -3.814 0.00 0.00 +0.000 HD ATOM 28 H LIG 1 9.932 -4.934 -2.716 0.00 0.00 +0.000 HD ENDBRANCH 19 26 ENDBRANCH 2 16 TORSDOF 6 ENDMDL MODEL 1735 REMARK Name = DCSD001925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.049 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.082 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.328 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.264 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.049 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.771 -1.110 4.097 0.00 0.00 +0.084 N ATOM 8 O LIG 1 1.230 -2.084 4.671 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 2.288 -0.162 4.734 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 C LIG 1 4.045 -2.228 -0.095 0.00 0.00 +0.234 C ATOM 11 O LIG 1 4.992 -2.769 0.483 0.00 0.00 -0.283 OA ENDBRANCH 2 10 BRANCH 5 12 ATOM 12 O LIG 1 -0.300 0.085 2.591 0.00 0.00 -0.280 OA ATOM 13 H LIG 1 -0.921 0.449 1.942 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 1736 REMARK Name = DCSD001926 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.981 -2.034 -3.006 0.00 0.00 +0.121 A ATOM 2 N LIG 1 2.760 -1.442 -2.804 0.00 0.00 -0.228 NA ATOM 3 C LIG 1 2.924 -0.691 -1.738 0.00 0.00 +0.139 A ATOM 4 N LIG 1 4.198 -0.775 -1.248 0.00 0.00 -0.228 N ATOM 5 H LIG 1 4.562 -0.293 -0.437 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 4.889 -1.636 -2.053 0.00 0.00 +0.121 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.880 0.187 -1.074 0.00 0.00 +0.059 C ATOM 8 C LIG 1 1.394 1.293 -2.014 0.00 0.00 +0.008 C ATOM 9 C LIG 1 0.702 -0.638 -0.548 0.00 0.00 +0.008 C ENDBRANCH 3 7 TORSDOF 1 ENDMDL MODEL 1737 REMARK Name = DCSD001928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.375 0.773 0.646 0.00 0.00 +0.119 A ATOM 2 N LIG 1 0.801 1.146 -0.573 0.00 0.00 -0.229 NA ATOM 3 C LIG 1 -0.211 0.334 -0.718 0.00 0.00 +0.121 A ATOM 4 N LIG 1 -0.305 -0.635 0.489 0.00 0.00 -0.312 N ATOM 5 C LIG 1 -1.250 -1.683 0.751 0.00 0.00 +0.132 C ATOM 6 C LIG 1 -1.159 0.312 -1.856 0.00 0.00 +0.072 C ATOM 7 C LIG 1 0.764 -0.246 1.280 0.00 0.00 +0.098 A ENDROOT TORSDOF 0 ENDMDL MODEL 1738 REMARK Name = DCSD001929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.045 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.215 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.140 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.245 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.060 A ATOM 6 C LIG 1 0.981 -2.130 4.758 0.00 0.00 +0.052 C ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.018 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 -0.056 0.105 -0.245 0.00 0.00 -0.285 OA ATOM 9 H LIG 1 0.646 0.717 -0.524 0.00 0.00 +0.000 HD ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1739 REMARK Name = DCSD001930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.160 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.111 A ATOM 4 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.078 A ATOM 5 CL LIG 1 -0.133 0.242 -0.568 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.027 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.086 A ATOM 8 CL LIG 1 3.096 -0.181 3.729 0.00 0.00 -0.080 Cl ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 0.897 -2.148 4.692 0.00 0.00 +0.121 C ATOM 10 N LIG 1 1.032 -2.661 5.724 0.00 0.00 -0.189 NA ENDBRANCH 1 9 TORSDOF 1 ENDMDL MODEL 1740 REMARK Name = DCSD001931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.028 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.089 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.105 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.106 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.321 0.889 1.030 0.00 0.00 +0.388 C ATOM 8 O LIG 1 3.258 0.435 0.275 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 2.165 2.144 1.265 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 C LIG 1 2.865 -0.286 3.663 0.00 0.00 +0.390 C ATOM 11 O LIG 1 2.827 0.709 4.479 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 3.924 -0.998 3.489 0.00 0.00 -0.240 OA ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 1741 REMARK Name = DCSD001933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.219 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.228 NA ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.107 A ATOM 4 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.060 A ATOM 5 BR LIG 1 -0.169 0.310 -0.717 0.00 0.00 -0.047 Br ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.086 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.318 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 2.840 -0.264 3.593 0.00 0.00 +0.083 N ATOM 9 O LIG 1 3.879 -0.941 3.407 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 2.814 0.720 4.371 0.00 0.00 -0.576 OA ENDBRANCH 7 8 BRANCH 1 11 ATOM 11 C LIG 1 0.903 -2.144 4.693 0.00 0.00 +0.126 C ATOM 12 N LIG 1 1.043 -2.654 5.726 0.00 0.00 -0.189 NA ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 1742 REMARK Name = DCSD001934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.015 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.077 A ATOM 3 CL LIG 1 -0.132 0.242 -0.568 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.111 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.236 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.115 A ATOM 7 BR LIG 1 1.070 -2.285 5.123 0.00 0.00 -0.028 Br ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.027 A ENDROOT TORSDOF 0 ENDMDL MODEL 1743 REMARK Name = DCSD001935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.039 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.099 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.116 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.107 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.284 0.849 1.061 0.00 0.00 -0.128 N ATOM 8 H LIG 1 3.140 1.063 1.529 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 2.091 1.194 0.143 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 C LIG 1 2.865 -0.288 3.663 0.00 0.00 +0.391 C ATOM 11 O LIG 1 2.828 0.707 4.480 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 3.923 -1.001 3.490 0.00 0.00 -0.240 OA ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 1744 REMARK Name = DCSD001937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.029 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.100 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.115 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.241 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.320 0.890 1.030 0.00 0.00 +0.389 C ATOM 8 O LIG 1 3.257 0.436 0.274 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 2.163 2.145 1.264 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 N LIG 1 2.812 -0.299 3.626 0.00 0.00 -0.126 N ATOM 11 H LIG 1 3.447 0.384 3.259 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.943 -0.683 4.542 0.00 0.00 +0.000 HD ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 1745 REMARK Name = DCSD001938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 6 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 8 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 10 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 17 O LIG 1 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.170 -6.118 -1.307 0.00 0.00 -0.157 N ATOM 19 H LIG 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA LIG 1 -3.958 -6.792 -2.313 0.00 0.00 +0.220 C BRANCH 20 21 ATOM 21 C LIG 1 -4.607 -5.795 -3.294 0.00 0.00 +0.386 C ATOM 22 OXT LIG 1 -4.179 -5.864 -4.483 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.501 -5.043 -2.815 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -4.902 -7.803 -1.662 0.00 0.00 +0.143 C BRANCH 24 25 ATOM 25 N LIG 1 -5.577 -8.603 -2.659 0.00 0.00 -0.129 NA ATOM 26 H LIG 1 -5.064 -8.903 -3.467 0.00 0.00 +0.000 HD ATOM 27 H LIG 1 -6.467 -9.009 -2.431 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 1746 REMARK Name = DCSD001939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.719 -0.248 -0.858 0.00 0.00 +0.271 C ATOM 2 O LIG 1 -1.335 -0.640 -1.838 0.00 0.00 -0.271 OA ATOM 3 N LIG 1 0.540 -0.630 -0.466 0.00 0.00 -0.125 N ATOM 4 H LIG 1 1.115 -1.300 -0.963 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.920 0.016 0.689 0.00 0.00 +0.346 C ATOM 6 O LIG 1 1.981 -0.110 1.284 0.00 0.00 -0.249 OA ATOM 7 N LIG 1 -0.141 0.848 1.052 0.00 0.00 -0.177 N ATOM 8 H LIG 1 -0.133 1.446 1.873 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -1.247 0.763 0.137 0.00 0.00 +0.203 C ENDROOT TORSDOF 0 ENDMDL MODEL 1747 REMARK Name = DCSD001940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.127 -2.369 -2.006 0.00 0.00 -0.086 N ATOM 2 H LIG 1 1.317 -2.824 -1.112 0.00 0.00 -0.113 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.617 -3.161 -3.040 0.00 0.00 +0.535 C ATOM 4 N LIG 1 0.342 -2.580 -4.274 0.00 0.00 +0.135 N ATOM 5 H LIG 1 0.505 -1.589 -4.438 0.00 0.00 +0.267 HD ATOM 6 H LIG 1 -0.029 -3.130 -5.045 0.00 0.00 -0.020 HD BRANCH 3 7 ATOM 7 N LIG 1 0.378 -4.520 -2.862 0.00 0.00 +0.135 N ATOM 8 H LIG 1 0.009 -5.103 -3.609 0.00 0.00 -0.020 HD ATOM 9 H LIG 1 0.571 -4.972 -1.972 0.00 0.00 -0.113 HD ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 1.387 -0.945 -2.165 0.00 0.00 +0.221 C BRANCH 10 11 ATOM 11 C LIG 1 1.938 -0.328 -0.886 0.00 0.00 +0.049 C BRANCH 11 12 ATOM 12 C LIG 1 0.958 -0.452 0.285 0.00 0.00 +0.024 C BRANCH 12 13 ATOM 13 C LIG 1 1.509 0.147 1.575 0.00 0.00 +0.109 C BRANCH 13 14 ATOM 14 N LIG 1 0.580 0.048 2.666 0.00 0.00 -0.131 NA ATOM 15 H LIG 1 0.928 0.059 3.612 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -0.405 0.174 2.488 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 1748 REMARK Name = DCSD001943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.341 -0.132 0.869 0.00 0.00 +0.199 C ATOM 2 N LIG 1 -0.695 -1.184 0.269 0.00 0.00 -0.215 NA ATOM 3 CA LIG 1 0.208 -0.607 -0.444 0.00 0.00 +0.187 C ATOM 4 C LIG 1 0.194 0.871 -0.346 0.00 0.00 +0.187 C ATOM 5 N LIG 1 -0.922 1.069 0.600 0.00 0.00 -0.215 NA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 1.441 1.402 0.310 0.00 0.00 +0.407 C ATOM 7 O LIG 1 2.049 2.290 -0.350 0.00 0.00 -0.239 OA ATOM 8 O LIG 1 1.718 0.894 1.432 0.00 0.00 -0.239 OA ENDBRANCH 4 6 BRANCH 3 9 ATOM 9 C LIG 1 1.116 -1.419 -1.259 0.00 0.00 +0.407 C ATOM 10 OXT LIG 1 0.966 -2.693 -1.207 0.00 0.00 -0.239 OA ATOM 11 O LIG 1 1.990 -0.792 -1.961 0.00 0.00 -0.239 OA ENDBRANCH 3 9 TORSDOF 2 ENDMDL MODEL 1749 REMARK Name = DCSD001944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.079 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.067 A ATOM 3 CL LIG 1 1.695 -1.076 4.402 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.012 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.011 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 3.963 -2.272 2.703 0.00 0.00 +0.101 C ATOM 9 N LIG 1 4.841 -2.775 3.271 0.00 0.00 -0.191 NA ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 1750 REMARK Name = DCSD001945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 6 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 9 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LIG 1 -5.501 -8.177 -0.675 0.00 0.00 +0.029 C ATOM 22 C LIG 1 -5.168 -7.015 -1.629 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -6.441 -7.649 0.428 0.00 0.00 +0.002 C ATOM 24 C LIG 1 -6.274 -9.251 -1.471 0.00 0.00 +0.002 C ENDBRANCH 20 21 BRANCH 20 25 ATOM 25 C LIG 1 -4.514 -9.990 0.907 0.00 0.00 +0.384 C ATOM 26 OXT LIG 1 -4.001 -11.098 0.580 0.00 0.00 -0.244 OA ATOM 27 O LIG 1 -5.247 -9.707 1.898 0.00 0.00 -0.244 OA ENDBRANCH 20 25 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 6 ENDMDL MODEL 1751 REMARK Name = DCSD001946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HIS A 1 -2.059 -0.078 1.887 0.00 0.00 +0.200 C ENDROOT BRANCH 1 2 ATOM 2 N HIS A 1 -3.182 0.316 2.710 0.00 0.00 -0.120 NA ATOM 3 H1 HIS A 1 -3.996 -0.269 2.728 0.00 0.00 +0.000 HD ATOM 4 H2 HIS A 1 -3.049 1.041 3.392 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C HIS A 1 -2.560 -0.822 0.636 0.00 0.00 +0.382 C ATOM 6 OXT HIS A 1 -2.211 -2.037 0.577 0.00 0.00 -0.244 OA ATOM 7 O HIS A 1 -3.257 -0.153 -0.176 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB HIS A 1 -1.169 1.126 1.558 0.00 0.00 +0.078 C BRANCH 8 11 ATOM 9 CE1 HIS A 1 1.515 0.576 -0.711 0.00 0.00 +0.199 C ATOM 10 ND1 HIS A 1 0.317 1.172 -0.415 0.00 0.00 -0.227 NA ATOM 11 CG HIS A 1 0.049 0.755 0.776 0.00 0.00 +0.082 C ATOM 12 CD2 HIS A 1 1.100 -0.157 1.313 0.00 0.00 +0.115 C ATOM 13 NE2 HIS A 1 2.049 -0.193 0.187 0.00 0.00 -0.221 NA ENDBRANCH 8 11 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1752 REMARK Name = DCSD001948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.374 -3.462 -2.415 0.00 0.00 +0.237 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 3.615 -7.634 -1.349 0.00 0.00 +0.000 A ATOM 3 C LIG 1 4.589 -6.742 -0.902 0.00 0.00 -0.000 A ATOM 4 C LIG 1 4.511 -5.392 -1.246 0.00 0.00 -0.001 A ATOM 5 C LIG 1 3.458 -4.935 -2.039 0.00 0.00 +0.015 A ATOM 6 C LIG 1 2.484 -5.827 -2.487 0.00 0.00 -0.001 A ATOM 7 C LIG 1 2.562 -7.176 -2.142 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 2.148 -2.702 -1.912 0.00 0.00 +0.043 C ATOM 9 C LIG 1 2.175 -1.247 -2.399 0.00 0.00 +0.003 C ATOM 10 C LIG 1 0.987 -0.452 -1.865 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.899 -0.523 -0.343 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.874 -1.967 0.150 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.062 -2.765 -0.381 0.00 0.00 +0.003 C ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 3.421 -3.371 -3.961 0.00 0.00 +0.396 C ATOM 15 O LIG 1 2.297 -3.415 -4.542 0.00 0.00 -0.243 OA ATOM 16 O LIG 1 4.572 -3.270 -4.473 0.00 0.00 -0.243 OA ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 O LIG 1 4.526 -2.799 -1.875 0.00 0.00 -0.210 OA ATOM 18 H LIG 1 5.293 -3.229 -2.276 0.00 0.00 +0.000 HD ENDBRANCH 1 17 TORSDOF 4 ENDMDL MODEL 1753 REMARK Name = DCSD001949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.107 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.170 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.081 0.148 -0.346 0.00 0.00 +0.389 C ATOM 8 O LIG 1 0.747 0.985 -0.872 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -1.170 -0.207 -0.938 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 1.014 -2.074 4.692 0.00 0.00 -0.107 N ATOM 11 H LIG 1 0.391 -2.755 5.069 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.876 -1.843 5.137 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 1754 REMARK Name = DCSD001950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.015 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.108 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.152 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.024 A ATOM 6 C LIG 1 -0.381 0.123 2.697 0.00 0.00 +0.031 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.024 A ATOM 8 C LIG 1 -0.291 0.168 -0.232 0.00 0.00 +0.031 C ENDROOT BRANCH 3 9 ATOM 9 S LIG 1 4.159 -2.388 2.943 0.00 0.00 +0.142 S ATOM 10 O LIG 1 4.324 -3.713 2.328 0.00 0.00 -0.140 OA ATOM 11 O LIG 1 3.658 -2.436 4.325 0.00 0.00 -0.140 OA ATOM 12 O LIG 1 5.295 -1.475 2.754 0.00 0.00 -0.043 OA ENDBRANCH 3 9 BRANCH 2 13 ATOM 13 N LIG 1 4.002 -2.205 -0.096 0.00 0.00 -0.127 N ATOM 14 H LIG 1 4.722 -2.672 0.415 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 3.981 -2.215 -1.095 0.00 0.00 +0.000 HD ENDBRANCH 2 13 TORSDOF 2 ENDMDL MODEL 1755 REMARK Name = DCSD001951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.332 -1.246 2.163 0.00 0.00 -0.005 A ATOM 2 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 +0.015 A ATOM 3 C LIG 1 -0.918 -1.331 2.162 0.00 0.00 +0.188 A ATOM 4 C LIG 1 -0.953 -2.341 3.123 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -2.178 -2.804 3.605 0.00 0.00 -0.005 A ATOM 6 C LIG 1 -3.367 -2.256 3.125 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -4.677 -2.751 3.639 0.00 0.00 +0.031 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.022 C ATOM 9 C LIG 1 -1.345 1.608 1.070 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -1.391 -0.180 -0.657 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -3.538 0.743 0.278 0.00 0.00 +0.004 C ENDBRANCH 2 8 BRANCH 4 12 ATOM 12 C LIG 1 0.310 -2.939 3.650 0.00 0.00 +0.022 C ATOM 13 C LIG 1 1.224 -3.623 2.580 0.00 0.00 +0.004 C ATOM 14 C LIG 1 1.204 -1.859 4.332 0.00 0.00 +0.004 C ATOM 15 C LIG 1 0.012 -4.043 4.710 0.00 0.00 +0.004 C ENDBRANCH 4 12 BRANCH 3 16 ATOM 16 O LIG 1 0.280 -0.878 1.691 0.00 0.00 -0.287 OA ATOM 17 H LIG 1 0.137 -0.181 1.033 0.00 0.00 +0.000 HD ENDBRANCH 3 16 TORSDOF 3 ENDMDL MODEL 1756 REMARK Name = DCSD001954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.567 -2.612 -2.248 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.988 -2.826 -2.118 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 2.474 -2.408 -1.344 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.425 -3.541 -2.673 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.131 -1.197 -1.811 0.00 0.00 +0.029 C ATOM 6 C LIG 1 1.000 -0.084 -2.408 0.00 0.00 +0.002 C ATOM 7 C LIG 1 0.099 -1.073 -0.284 0.00 0.00 +0.002 C ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.083 -2.930 -3.658 0.00 0.00 +0.335 C ATOM 9 O LIG 1 0.849 -3.214 -4.573 0.00 0.00 -0.248 OA BRANCH 8 10 ATOM 10 O LIG 1 -1.273 -2.856 -3.767 0.00 0.00 -0.443 OA ATOM 11 C LIG 1 -1.811 -3.139 -5.063 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1757 REMARK Name = DCSD001956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.032 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.061 A ATOM 3 CL LIG 1 2.493 1.049 0.953 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.158 A ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.237 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 0.955 -2.126 4.720 0.00 0.00 +0.359 C ATOM 9 O LIG 1 1.942 -1.908 5.436 0.00 0.00 -0.243 OA BRANCH 8 10 ATOM 10 O LIG 1 -0.063 -2.975 5.062 0.00 0.00 -0.440 OA ATOM 11 C LIG 1 0.043 -3.638 6.326 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 5 8 TORSDOF 2 ENDMDL MODEL 1758 REMARK Name = DCSD001957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.061 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.223 A ATOM 3 F LIG 1 0.973 -2.058 4.624 0.00 0.00 -0.183 F ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.108 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.060 A ATOM 7 I LIG 1 -0.307 0.324 -0.903 0.00 0.00 -0.040 I ATOM 8 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.068 A ATOM 9 CL LIG 1 2.551 1.044 1.020 0.00 0.00 -0.082 Cl ENDROOT TORSDOF 0 ENDMDL MODEL 1759 REMARK Name = DCSD001958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.030 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.141 A ATOM 3 F LIG 1 3.957 -2.181 -0.039 0.00 0.00 -0.204 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.048 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.098 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.051 A ATOM 7 BR LIG 1 -0.727 0.311 2.821 0.00 0.00 -0.048 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 1.789 -1.118 4.088 0.00 0.00 -0.128 N ATOM 10 H LIG 1 0.999 -0.752 4.577 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 2.525 -1.593 4.566 0.00 0.00 +0.000 HD ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 1760 REMARK Name = DCSD001959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.097 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.098 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.048 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.141 A ATOM 6 F LIG 1 -0.272 0.068 2.601 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.049 -2.231 -0.129 0.00 0.00 +0.389 C ATOM 9 O LIG 1 3.975 -3.469 -0.469 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 5.066 -1.493 -0.406 0.00 0.00 -0.240 OA ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 N LIG 1 3.916 -2.251 2.750 0.00 0.00 -0.128 N ATOM 12 H LIG 1 4.711 -2.619 2.269 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.881 -2.211 3.748 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 1761 REMARK Name = DCSD001960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.033 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.078 A ATOM 3 CL LIG 1 -0.132 0.242 -0.568 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.111 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.230 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.155 A ATOM 7 CL LIG 1 0.939 -2.270 4.954 0.00 0.00 -0.060 Cl ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.118 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 2.827 -0.269 3.589 0.00 0.00 -0.126 N ATOM 10 H LIG 1 3.033 -0.708 4.465 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.486 0.345 3.152 0.00 0.00 +0.000 HD ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 1762 REMARK Name = DCSD001961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.018 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 -0.003 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.018 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.099 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.347 0.898 1.044 0.00 0.00 +0.121 C ATOM 8 CL LIG 1 1.720 2.558 1.153 0.00 0.00 -0.108 Cl ENDBRANCH 2 7 TORSDOF 1 ENDMDL MODEL 1763 REMARK Name = DCSD001962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.016 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.075 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.247 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.981 -2.130 4.757 0.00 0.00 +0.140 C ATOM 8 CL LIG 1 0.671 -0.956 6.056 0.00 0.00 -0.107 Cl ENDBRANCH 3 7 TORSDOF 1 ENDMDL MODEL 1764 REMARK Name = DCSD001963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.781 -1.240 3.161 0.00 0.00 -0.028 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.415 -2.617 3.259 0.00 0.00 -0.216 OA ATOM 3 H LIG 1 -2.213 -3.127 3.056 0.00 0.00 +0.388 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -2.896 -0.928 4.160 0.00 0.00 +0.228 C BRANCH 4 5 ATOM 5 C LIG 1 -4.307 -1.380 3.757 0.00 0.00 +0.053 C ATOM 6 O LIG 1 -4.412 -2.014 2.672 0.00 0.00 -0.549 OA ATOM 7 O LIG 1 -5.207 -1.056 4.585 0.00 0.00 -0.549 OA ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 8 ATOM 8 C LIG 1 -0.522 -0.399 3.365 0.00 0.00 -0.338 C BRANCH 8 9 ATOM 9 N LIG 1 0.304 -0.332 2.089 0.00 0.00 +0.313 N ATOM 10 C LIG 1 0.284 -1.689 1.400 0.00 0.00 +0.171 C ATOM 11 C LIG 1 1.739 0.041 2.433 0.00 0.00 +0.171 C ATOM 12 C LIG 1 -0.284 0.718 1.158 0.00 0.00 +0.357 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1765 REMARK Name = DCSD001964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.073 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.093 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.976 -2.280 2.726 0.00 0.00 +0.285 C ATOM 8 O LIG 1 3.958 -3.491 3.002 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 5.056 -1.479 3.081 0.00 0.00 -0.084 N ATOM 10 H LIG 1 5.851 -1.858 3.585 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 5.049 -0.497 2.830 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 4 12 ATOM 12 N LIG 1 1.738 -1.088 4.087 0.00 0.00 -0.128 N ATOM 13 H LIG 1 2.502 -1.471 4.604 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 0.978 -0.627 4.543 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 1766 REMARK Name = DCSD001966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.113 -1.079 0.426 0.00 0.00 +0.245 C ATOM 2 O LIG 1 0.233 -2.292 0.335 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 0.006 -0.154 -0.582 0.00 0.00 -0.149 N ATOM 4 CL LIG 1 0.025 -0.590 -2.234 0.00 0.00 +0.012 Cl ATOM 5 C LIG 1 -0.116 1.148 -0.165 0.00 0.00 +0.245 C ATOM 6 O LIG 1 -0.227 2.158 -0.845 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -0.091 1.138 1.338 0.00 0.00 +0.097 C ATOM 8 C LIG 1 0.057 -0.329 1.727 0.00 0.00 +0.097 C ENDROOT TORSDOF 0 ENDMDL MODEL 1767 REMARK Name = DCSD001967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.392 0.300 0.276 0.00 0.00 +0.379 C ATOM 2 O LIG 1 1.243 0.951 0.878 0.00 0.00 -0.246 OA ATOM 3 N LIG 1 0.552 -1.024 -0.079 0.00 0.00 -0.067 N ATOM 4 H LIG 1 1.399 -1.535 0.143 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 -0.196 -1.497 -0.575 0.00 0.00 +0.000 HD ATOM 6 N LIG 1 -0.827 0.813 -0.116 0.00 0.00 -0.067 N ATOM 7 H LIG 1 -1.081 1.775 0.081 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -1.508 0.246 -0.610 0.00 0.00 +0.000 HD ENDROOT TORSDOF 0 ENDMDL MODEL 1768 REMARK Name = DCSD001968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.489 -1.061 -1.034 0.00 0.00 +0.000 NA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.189 -2.063 -0.047 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -0.286 -2.078 0.319 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 N LIG 1 -0.591 -3.082 1.337 0.00 0.00 +0.000 NA BRANCH 4 5 ATOM 5 C LIG 1 -2.027 -3.356 1.370 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 -2.308 -4.259 0.180 0.00 0.00 +0.000 C ATOM 7 O LIG 1 -3.137 -3.803 -0.657 0.00 0.00 +0.000 OA ATOM 8 O LIG 1 -1.685 -5.358 0.182 0.00 0.00 +0.000 OA ENDBRANCH 5 6 ENDBRANCH 4 5 BRANCH 4 9 ATOM 9 C LIG 1 -0.126 -2.637 2.650 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 0.040 -3.896 3.484 0.00 0.00 +0.000 C ATOM 11 O LIG 1 -0.657 -3.939 4.537 0.00 0.00 -0.500 OA ATOM 12 O LIG 1 0.863 -4.739 3.027 0.00 0.00 -0.500 OA ENDBRANCH 9 10 ENDBRANCH 4 9 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 13 ATOM 13 C LIG 1 2.716 -1.390 -1.776 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 2.476 -2.464 -2.824 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 N LIG 1 3.678 -2.803 -3.538 0.00 0.00 +0.000 NA BRANCH 15 16 ATOM 16 C LIG 1 4.577 -3.625 -2.713 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 5.970 -3.421 -3.284 0.00 0.00 +0.000 C ATOM 18 O LIG 1 6.544 -4.472 -3.689 0.00 0.00 -0.500 OA ATOM 19 O LIG 1 6.386 -2.228 -3.273 0.00 0.00 -0.500 OA ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 20 ATOM 20 C LIG 1 3.374 -3.514 -4.790 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 2.893 -2.454 -5.766 0.00 0.00 +0.000 C ATOM 22 O LIG 1 1.726 -2.629 -6.218 0.00 0.00 +0.000 OA ATOM 23 O LIG 1 3.724 -1.535 -6.013 0.00 0.00 +0.000 OA ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 1 24 ATOM 24 C LIG 1 1.629 0.269 -0.421 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 C LIG 1 1.437 1.270 -1.548 0.00 0.00 +0.000 C ATOM 26 O LIG 1 2.413 2.047 -1.749 0.00 0.00 -0.500 OA ATOM 27 O LIG 1 0.320 1.210 -2.135 0.00 0.00 -0.500 OA ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 16 ENDMDL MODEL 1769 REMARK Name = DCSD001969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.041 -3.112 4.305 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -0.612 -2.073 4.968 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.655 -0.800 4.399 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -0.045 -0.567 3.166 0.00 0.00 -0.002 A ATOM 5 C LIG 1 0.607 -1.606 2.503 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.650 -2.879 3.072 0.00 0.00 -0.002 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.248 -2.316 6.254 0.00 0.00 +0.007 C ATOM 8 C LIG 1 -1.613 -3.529 6.727 0.00 0.00 +0.086 C BRANCH 8 9 ATOM 9 C LIG 1 -2.292 -3.703 8.094 0.00 0.00 +0.388 C ATOM 10 O LIG 1 -2.594 -4.879 8.440 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 -2.473 -2.617 8.720 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 C LIG 1 1.265 -1.355 1.179 0.00 0.00 +0.134 C BRANCH 12 13 ATOM 13 N LIG 1 0.234 -1.250 0.146 0.00 0.00 -0.304 N ATOM 14 C LIG 1 -0.294 -2.404 -0.600 0.00 0.00 +0.098 C ATOM 15 C LIG 1 -1.270 -1.657 -1.461 0.00 0.00 +0.119 C ATOM 16 N LIG 1 -1.283 -0.381 -1.245 0.00 0.00 -0.222 NA ATOM 17 C LIG 1 -0.350 -0.182 -0.258 0.00 0.00 +0.179 C ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 4 ENDMDL MODEL 1770 REMARK Name = DCSD001970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.489 -1.061 -1.034 0.00 0.00 +0.000 NA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.189 -2.063 -0.047 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -0.286 -2.078 0.319 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 N LIG 1 -0.591 -3.082 1.337 0.00 0.00 +0.000 NA BRANCH 4 5 ATOM 5 C LIG 1 -2.027 -3.356 1.370 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 -2.308 -4.259 0.180 0.00 0.00 +0.000 C ATOM 7 O LIG 1 -3.137 -3.803 -0.657 0.00 0.00 -0.500 OA ATOM 8 O LIG 1 -1.685 -5.358 0.182 0.00 0.00 -0.500 OA ENDBRANCH 5 6 ENDBRANCH 4 5 BRANCH 4 9 ATOM 9 C LIG 1 -0.126 -2.637 2.650 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 0.040 -3.896 3.484 0.00 0.00 +0.000 C ATOM 11 O LIG 1 -0.657 -3.939 4.537 0.00 0.00 +0.000 OA ATOM 12 O LIG 1 0.863 -4.739 3.027 0.00 0.00 +0.000 OA ENDBRANCH 9 10 ENDBRANCH 4 9 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 13 ATOM 13 C LIG 1 2.716 -1.390 -1.776 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 2.476 -2.464 -2.824 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 N LIG 1 3.678 -2.803 -3.538 0.00 0.00 +0.000 NA BRANCH 15 16 ATOM 16 C LIG 1 4.577 -3.625 -2.713 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 5.970 -3.421 -3.284 0.00 0.00 +0.000 C ATOM 18 O LIG 1 6.544 -4.472 -3.689 0.00 0.00 +0.000 OA ATOM 19 O LIG 1 6.386 -2.228 -3.273 0.00 0.00 +0.000 OA ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 20 ATOM 20 C LIG 1 3.374 -3.514 -4.790 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 2.893 -2.454 -5.766 0.00 0.00 +0.000 C ATOM 22 O LIG 1 1.726 -2.629 -6.218 0.00 0.00 -0.500 OA ATOM 23 O LIG 1 3.724 -1.535 -6.013 0.00 0.00 -0.500 OA ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 1 24 ATOM 24 C LIG 1 1.629 0.269 -0.421 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 C LIG 1 1.437 1.270 -1.548 0.00 0.00 +0.000 C ATOM 26 O LIG 1 2.413 2.047 -1.749 0.00 0.00 -0.500 OA ATOM 27 O LIG 1 0.320 1.210 -2.135 0.00 0.00 -0.500 OA ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 16 ENDMDL MODEL 1771 REMARK Name = DCSD001971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.041 -3.112 4.305 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -0.612 -2.073 4.968 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.655 -0.800 4.399 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -0.045 -0.567 3.166 0.00 0.00 -0.002 A ATOM 5 C LIG 1 0.607 -1.606 2.503 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.650 -2.879 3.072 0.00 0.00 -0.002 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.248 -2.316 6.254 0.00 0.00 +0.007 C ATOM 8 C LIG 1 -1.613 -3.529 6.727 0.00 0.00 +0.086 C BRANCH 8 9 ATOM 9 C LIG 1 -2.292 -3.703 8.094 0.00 0.00 +0.388 C ATOM 10 O LIG 1 -2.594 -4.879 8.440 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 -2.473 -2.617 8.720 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 C LIG 1 1.265 -1.355 1.179 0.00 0.00 +0.134 C BRANCH 12 13 ATOM 13 N LIG 1 0.234 -1.250 0.146 0.00 0.00 -0.304 N ATOM 14 C LIG 1 -0.294 -2.404 -0.600 0.00 0.00 +0.098 C ATOM 15 C LIG 1 -1.270 -1.657 -1.461 0.00 0.00 +0.119 C ATOM 16 N LIG 1 -1.283 -0.381 -1.245 0.00 0.00 -0.222 NA ATOM 17 C LIG 1 -0.350 -0.182 -0.258 0.00 0.00 +0.179 C ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 4 ENDMDL MODEL 1772 REMARK Name = DCSD001972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.247 2.637 -0.638 0.00 0.00 +0.008 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.433 4.133 -0.563 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -0.147 4.868 -1.794 0.00 0.00 +0.034 C ATOM 4 C LIG 1 1.048 5.490 -2.444 0.00 0.00 -0.016 A ATOM 5 C LIG 1 2.221 5.291 -1.726 0.00 0.00 +0.034 A ATOM 6 C LIG 1 3.445 5.790 -2.130 0.00 0.00 +0.043 A ATOM 7 C LIG 1 3.478 6.522 -3.316 0.00 0.00 +0.172 A ATOM 8 C LIG 1 2.304 6.735 -4.058 0.00 0.00 +0.172 A ATOM 9 C LIG 1 1.079 6.219 -3.622 0.00 0.00 +0.036 A ATOM 10 C LIG 1 1.906 4.502 -0.545 0.00 0.00 +0.173 C ATOM 11 O LIG 1 2.722 4.194 0.304 0.00 0.00 -0.291 OA BRANCH 7 12 ATOM 12 O LIG 1 4.666 7.032 -3.752 0.00 0.00 -0.468 OA ATOM 13 C LIG 1 5.814 6.774 -2.946 0.00 0.00 +0.253 C ENDBRANCH 7 12 BRANCH 8 14 ATOM 14 O LIG 1 2.346 7.454 -5.216 0.00 0.00 -0.468 OA ATOM 15 C LIG 1 2.586 6.727 -6.419 0.00 0.00 +0.253 C ENDBRANCH 8 14 ENDBRANCH 1 2 BRANCH 1 19 ATOM 16 N LIG 1 -0.421 0.021 2.733 0.00 0.00 -0.269 NA ATOM 17 C LIG 1 -0.719 1.446 2.927 0.00 0.00 +0.072 C ATOM 18 C LIG 1 -0.846 2.171 1.586 0.00 0.00 +0.017 C ATOM 19 C LIG 1 0.417 1.997 0.736 0.00 0.00 +0.003 C ATOM 20 C LIG 1 0.757 0.508 0.612 0.00 0.00 +0.017 C ATOM 21 C LIG 1 0.831 -0.163 1.986 0.00 0.00 +0.072 C BRANCH 16 22 ATOM 22 C LIG 1 -0.354 -0.669 4.021 0.00 0.00 +0.099 C BRANCH 22 26 ATOM 23 C LIG 1 -1.100 -4.877 3.631 0.00 0.00 +0.000 A ATOM 24 C LIG 1 0.202 -4.387 3.529 0.00 0.00 -0.000 A ATOM 25 C LIG 1 0.444 -3.019 3.656 0.00 0.00 -0.003 A ATOM 26 C LIG 1 -0.615 -2.141 3.885 0.00 0.00 -0.006 A ATOM 27 C LIG 1 -1.917 -2.631 3.987 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -2.159 -3.999 3.860 0.00 0.00 -0.000 A ENDBRANCH 22 26 ENDBRANCH 16 22 ENDBRANCH 1 19 TORSDOF 6 ENDMDL MODEL 1773 REMARK Name = DCSD001973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ASP A 1 -2.093 -0.464 -0.142 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N ASP A 1 -2.064 -1.361 0.992 0.00 0.00 -0.120 NA ATOM 3 H1 ASP A 1 -2.893 -1.879 1.220 0.00 0.00 +0.000 HD ATOM 4 H2 ASP A 1 -1.177 -1.600 1.396 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C ASP A 1 -3.496 0.128 -0.384 0.00 0.00 +0.382 C ATOM 6 OXT ASP A 1 -4.071 -0.224 -1.451 0.00 0.00 -0.244 OA ATOM 7 O ASP A 1 -3.921 0.886 0.536 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB ASP A 1 -0.951 0.547 -0.057 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 CG ASP A 1 -0.721 1.502 -1.238 0.00 0.00 +0.367 C ATOM 10 OD2 ASP A 1 -0.304 2.648 -0.900 0.00 0.00 -0.246 OA ATOM 11 OD1 ASP A 1 -0.968 1.050 -2.389 0.00 0.00 -0.246 OA ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1774 REMARK Name = DCSD001974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.075 -2.203 -1.389 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 S LIG 1 -0.613 0.250 2.816 0.00 0.00 -0.051 S ATOM 11 H LIG 1 -0.199 -0.019 4.063 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 1775 REMARK Name = DCSD001975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.107 -1.606 -0.290 0.00 0.00 +0.319 C ATOM 2 O LIG 1 -1.791 -1.852 0.866 0.00 0.00 -0.250 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -1.298 -1.051 -1.241 0.00 0.00 -0.449 OA BRANCH 3 4 ATOM 4 C LIG 1 0.033 -0.742 -0.813 0.00 0.00 +0.209 C ATOM 5 C LIG 1 0.796 -0.139 -1.973 0.00 0.00 +0.051 C ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 -3.463 -1.884 -0.904 0.00 0.00 +0.130 C BRANCH 6 7 ATOM 7 C LIG 1 -4.443 -2.518 0.077 0.00 0.00 +0.121 C BRANCH 7 8 ATOM 8 N LIG 1 -5.705 -2.795 -0.570 0.00 0.00 -0.131 NA ATOM 9 H LIG 1 -6.285 -3.531 -0.206 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -6.069 -2.130 -1.228 0.00 0.00 +0.000 HD ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 5 ENDMDL MODEL 1776 REMARK Name = DCSD001976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.067 -0.518 3.084 0.00 0.00 -0.183 N ATOM 2 C LIG 1 0.372 -1.139 1.821 0.00 0.00 +0.215 C ATOM 3 C LIG 1 0.579 0.086 0.925 0.00 0.00 +0.260 C ATOM 4 N LIG 1 0.140 1.285 1.694 0.00 0.00 -0.090 NA ATOM 5 C LIG 1 -0.106 0.832 2.904 0.00 0.00 +0.480 C ENDROOT BRANCH 5 6 ATOM 6 N LIG 1 -0.524 1.596 3.955 0.00 0.00 +0.289 N ATOM 7 H LIG 1 -1.100 1.178 4.657 0.00 0.00 +0.000 HD BRANCH 6 8 ATOM 8 N LIG 1 -0.173 2.901 4.058 0.00 0.00 +0.267 N ATOM 9 O LIG 1 -0.568 3.567 5.021 0.00 0.00 +0.085 OA ATOM 10 O LIG 1 0.538 3.304 3.132 0.00 0.00 -0.540 OA ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 1 11 ATOM 11 C LIG 1 -0.217 -1.312 4.252 0.00 0.00 +0.196 C BRANCH 11 13 ATOM 12 C LIG 1 0.941 -0.613 6.375 0.00 0.00 +0.003 A ATOM 13 C LIG 1 0.947 -1.355 5.199 0.00 0.00 +0.034 A ATOM 14 C LIG 1 2.060 -2.134 4.929 0.00 0.00 +0.099 A ATOM 15 N LIG 1 3.140 -2.218 5.738 0.00 0.00 -0.233 NA ATOM 16 C LIG 1 3.098 -1.483 6.872 0.00 0.00 +0.138 A ATOM 17 CL LIG 1 4.488 -1.618 7.869 0.00 0.00 -0.061 Cl ATOM 18 C LIG 1 2.034 -0.673 7.233 0.00 0.00 +0.031 A ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 1777 REMARK Name = DCSD001977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.843 0.033 -0.586 0.00 0.00 -0.183 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.970 0.599 0.152 0.00 0.00 +0.203 C ATOM 3 C LIG 1 1.799 2.067 0.351 0.00 0.00 +0.055 C ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.498 0.100 -0.110 0.00 0.00 +0.387 C ATOM 5 C LIG 1 -1.371 0.827 -0.845 0.00 0.00 +0.444 C BRANCH 4 6 ATOM 6 N LIG 1 -0.906 -0.543 1.067 0.00 0.00 -0.026 N ATOM 7 H LIG 1 -1.877 -0.436 1.337 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.150 -1.465 1.880 0.00 0.00 +0.306 C ENDBRANCH 4 6 BRANCH 5 9 ATOM 9 N LIG 1 -2.726 0.960 -0.444 0.00 0.00 +0.095 N ATOM 10 O LIG 1 -3.595 0.548 -1.226 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 -2.945 1.478 0.661 0.00 0.00 -0.576 OA ENDBRANCH 5 9 ENDBRANCH 1 4 BRANCH 1 12 ATOM 12 C LIG 1 1.194 -0.516 -1.898 0.00 0.00 +0.231 C BRANCH 12 14 ATOM 13 C LIG 1 2.292 -2.703 -1.306 0.00 0.00 +0.004 A ATOM 14 C LIG 1 1.232 -2.017 -1.887 0.00 0.00 +0.043 A ATOM 15 C LIG 1 0.211 -2.762 -2.456 0.00 0.00 +0.100 A ATOM 16 N LIG 1 0.183 -4.113 -2.480 0.00 0.00 -0.233 NA ATOM 17 C LIG 1 1.231 -4.745 -1.905 0.00 0.00 +0.138 A ATOM 18 CL LIG 1 1.155 -6.458 -1.957 0.00 0.00 -0.061 Cl ATOM 19 C LIG 1 2.299 -4.093 -1.310 0.00 0.00 +0.031 A ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1778 REMARK Name = DCSD001978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.179 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.203 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.257 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.179 A ATOM 6 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.328 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.635 -1.172 3.329 0.00 0.00 -0.086 N ATOM 8 H LIG 1 -2.885 -1.066 4.291 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -3.208 -1.693 2.696 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 6 10 ATOM 10 N LIG 1 1.701 1.603 1.361 0.00 0.00 +0.084 N ATOM 11 O LIG 1 2.387 2.306 2.146 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 1.980 1.518 0.138 0.00 0.00 -0.576 OA ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 1779 REMARK Name = DCSD001979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.015 A ATOM 2 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.110 A ATOM 3 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.069 S ATOM 4 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.087 A ATOM 5 CL LIG 1 -1.893 -2.380 -0.303 0.00 0.00 -0.075 Cl ATOM 6 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.019 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.956 1.224 -4.498 0.00 0.00 +0.394 C ATOM 8 O LIG 1 -0.217 2.244 -4.540 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -1.678 0.766 -5.423 0.00 0.00 -0.240 OA ENDBRANCH 2 7 TORSDOF 1 ENDMDL MODEL 1780 REMARK Name = DCSD001980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.487 -1.873 0.947 0.00 0.00 +0.020 A ATOM 2 C LIG 1 1.051 -3.112 0.722 0.00 0.00 +0.077 A ATOM 3 N LIG 1 1.213 -4.154 1.638 0.00 0.00 -0.173 N ATOM 4 H LIG 1 0.917 -4.101 2.605 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.823 -5.244 1.044 0.00 0.00 +0.308 C ATOM 6 O LIG 1 2.137 -6.329 1.481 0.00 0.00 -0.265 OA ATOM 7 C LIG 1 2.064 -4.824 -0.403 0.00 0.00 +0.252 C ATOM 8 O LIG 1 2.585 -5.521 -1.240 0.00 0.00 -0.282 OA ATOM 9 C LIG 1 1.549 -3.463 -0.529 0.00 0.00 +0.062 A ATOM 10 C LIG 1 1.512 -2.610 -1.610 0.00 0.00 +0.042 A ATOM 11 C LIG 1 0.943 -1.352 -1.399 0.00 0.00 +0.139 A ATOM 12 C LIG 1 0.436 -0.987 -0.135 0.00 0.00 +0.038 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 0.876 -0.462 -2.430 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 1.403 -0.884 -3.686 0.00 0.00 +0.253 C ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 1781 REMARK Name = DCSD001982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.004 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.115 A ATOM 4 BR LIG 1 1.070 -2.285 5.124 0.00 0.00 -0.028 Br ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.235 NA ATOM 6 CA LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.124 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.023 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -1.859 -1.725 0.917 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -2.662 -2.525 1.408 0.00 0.00 -0.281 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 1782 REMARK Name = DCSD001983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.014 A ATOM 2 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.087 A ATOM 3 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.042 A ATOM 4 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.086 S ATOM 5 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.036 A ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 0.200 0.051 0.395 0.00 0.00 +0.388 C ATOM 7 O LIG 1 0.985 1.028 0.542 0.00 0.00 -0.240 OA ATOM 8 O LIG 1 -0.091 -0.823 1.257 0.00 0.00 -0.240 OA ENDBRANCH 2 6 TORSDOF 1 ENDMDL MODEL 1783 REMARK Name = DCSD001984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.173 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.077 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.008 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.993 -2.087 4.691 0.00 0.00 -0.107 N ATOM 8 H LIG 1 0.360 -2.766 5.053 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.851 -1.868 5.148 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 10 ATOM 10 C LIG 1 2.874 -0.252 3.601 0.00 0.00 +0.237 C ATOM 11 O LIG 1 3.175 -0.702 4.709 0.00 0.00 -0.283 OA ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 1784 REMARK Name = DCSD001985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.032 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.067 A ATOM 3 CL LIG 1 2.473 1.054 0.917 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.109 A ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.106 A ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 2.862 -0.296 3.672 0.00 0.00 +0.390 C ATOM 9 O LIG 1 2.825 0.696 4.492 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 3.918 -1.013 3.501 0.00 0.00 -0.240 OA ENDBRANCH 4 8 TORSDOF 1 ENDMDL MODEL 1785 REMARK Name = DCSD001986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.004 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.115 A ATOM 4 BR LIG 1 1.070 -2.285 5.124 0.00 0.00 -0.028 Br ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.236 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.116 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.022 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -1.859 -1.725 0.917 0.00 0.00 +0.191 C ATOM 9 O LIG 1 -2.229 -1.326 -0.191 0.00 0.00 -0.290 OA ATOM 10 C LIG 1 -2.745 -2.707 1.629 0.00 0.00 +0.079 C ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 1786 REMARK Name = DCSD001989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 6 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 9 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LIG 1 -5.711 -8.402 -0.086 0.00 0.00 +0.384 C ATOM 22 OXT LIG 1 -6.532 -9.358 -0.198 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.945 -7.166 0.024 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -3.950 -10.208 0.523 0.00 0.00 +0.033 C BRANCH 24 25 ATOM 25 C LIG 1 -4.465 -10.412 1.954 0.00 0.00 +0.002 C BRANCH 25 26 ATOM 26 C LIG 1 -4.193 -11.837 2.440 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -4.661 -12.036 3.873 0.00 0.00 +0.000 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 1787 REMARK Name = DCSD001991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C GLY A 1 -2.138 1.454 -0.366 0.00 0.00 +0.261 C ATOM 2 O GLY A 1 -1.835 0.938 -1.439 0.00 0.00 -0.272 OA ATOM 3 N GLY A 2 -1.474 1.252 0.835 0.00 0.00 -0.192 N ATOM 4 H GLY A 2 -1.814 1.734 1.662 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 CA GLY A 2 -0.322 0.389 0.969 0.00 0.00 +0.229 C BRANCH 5 6 ATOM 6 C GLY A 2 0.083 0.457 2.432 0.00 0.00 +0.387 C ATOM 7 OXT GLY A 2 1.258 0.869 2.645 0.00 0.00 -0.244 OA ATOM 8 O GLY A 2 -0.801 0.081 3.252 0.00 0.00 -0.244 OA ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 1 9 ATOM 9 CA GLY A 1 -3.300 2.399 -0.199 0.00 0.00 +0.196 C BRANCH 9 10 ATOM 10 N GLY A 1 -3.975 2.583 -1.492 0.00 0.00 -0.121 NA ATOM 11 H1 GLY A 1 -4.042 1.796 -2.092 0.00 0.00 +0.000 HD ATOM 12 H2 GLY A 1 -4.505 3.413 -1.620 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1788 REMARK Name = DCSD001992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.667 2.270 -4.685 0.00 0.00 +0.198 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.350 2.787 -6.044 0.00 0.00 +0.242 C ATOM 3 O LIG 1 1.077 2.075 -7.004 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.592 2.949 -4.901 0.00 0.00 -0.196 N ATOM 5 H LIG 1 0.935 3.573 -4.177 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 2.611 3.585 -6.054 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C LIG 1 -1.692 3.141 -3.932 0.00 0.00 +0.384 C ATOM 8 OXT LIG 1 -2.591 2.505 -3.310 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 -1.504 4.388 -3.995 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 -0.436 0.876 -4.088 0.00 0.00 +0.033 C BRANCH 10 11 ATOM 11 C LIG 1 0.050 0.898 -2.633 0.00 0.00 +0.002 C BRANCH 11 12 ATOM 12 C LIG 1 0.224 -0.521 -2.089 0.00 0.00 +0.000 C ATOM 13 C LIG 1 0.746 -0.510 -0.661 0.00 0.00 +0.000 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 1789 REMARK Name = DCSD001993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.667 2.270 -4.685 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.583 3.169 -4.748 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 0.521 4.235 -4.070 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 1.541 2.728 -5.445 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -1.354 2.175 -5.954 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 -2.010 1.429 -6.093 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -1.317 2.957 -6.583 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.436 0.876 -4.088 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 C LIG 1 0.050 0.898 -2.633 0.00 0.00 +0.002 C BRANCH 9 10 ATOM 10 C LIG 1 0.224 -0.521 -2.089 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.746 -0.510 -0.661 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1790 REMARK Name = DCSD001994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.555 1.372 3.955 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.262 0.365 4.584 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 -0.158 0.198 5.570 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -1.053 -0.004 4.083 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.923 1.464 4.620 0.00 0.00 +0.335 C ATOM 6 O LIG 1 2.275 0.703 5.516 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 2.684 2.470 4.105 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 3.988 2.621 4.676 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 0.718 1.099 2.455 0.00 0.00 +0.030 C BRANCH 9 10 ATOM 10 C LIG 1 1.483 -0.197 2.173 0.00 0.00 +0.002 C ATOM 11 C LIG 1 1.664 -0.421 0.679 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1791 REMARK Name = DCSD001995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 4 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 7 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 11 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 13 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LIG 1 -5.125 -9.508 0.994 0.00 0.00 +0.384 C ATOM 22 OXT LIG 1 -4.889 -10.743 1.140 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.980 -8.785 1.577 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.010 -8.184 -1.200 0.00 0.00 +0.033 C BRANCH 24 25 ATOM 25 C LIG 1 -5.859 -9.211 -1.955 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -6.673 -8.555 -3.059 0.00 0.00 +0.000 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 7 ENDMDL MODEL 1792 REMARK Name = DCSD001996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.976 -2.793 1.250 0.00 0.00 +0.405 C ATOM 2 O LIG 1 1.961 -4.012 1.084 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 0.873 -2.041 1.663 0.00 0.00 -0.246 N ATOM 4 C LIG 1 -0.396 -2.696 1.978 0.00 0.00 +0.098 C ATOM 5 C LIG 1 -1.541 -2.077 1.178 0.00 0.00 +0.041 C ATOM 6 C LIG 1 -1.599 -0.552 1.323 0.00 0.00 +0.095 C ATOM 7 C LIG 1 -0.228 0.086 1.070 0.00 0.00 +0.041 C ATOM 8 C LIG 1 0.895 -0.589 1.859 0.00 0.00 +0.098 C ENDROOT BRANCH 6 9 ATOM 9 N LIG 1 -2.086 -0.199 2.642 0.00 0.00 -0.133 NA ATOM 10 H LIG 1 -1.873 0.710 2.985 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -2.772 -0.787 3.055 0.00 0.00 +0.000 HD ENDBRANCH 6 9 BRANCH 1 12 ATOM 12 O LIG 1 3.092 -2.026 1.045 0.00 0.00 -0.442 OA BRANCH 12 13 ATOM 13 C LIG 1 4.269 -2.723 0.619 0.00 0.00 +0.138 C ATOM 14 C LIG 1 4.646 -3.741 1.694 0.00 0.00 +0.044 C ATOM 15 C LIG 1 5.379 -1.689 0.445 0.00 0.00 +0.044 C ATOM 16 C LIG 1 3.968 -3.418 -0.708 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 3 ENDMDL MODEL 1793 REMARK Name = DCSD001997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.237 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.001 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 O LIG 1 2.388 0.066 4.676 0.00 0.00 -0.427 OA BRANCH 8 9 ATOM 9 C LIG 1 2.424 0.184 6.039 0.00 0.00 +0.441 C ATOM 10 O LIG 1 1.957 -0.630 6.827 0.00 0.00 -0.223 OA ATOM 11 N LIG 1 3.057 1.345 6.410 0.00 0.00 -0.048 N ATOM 12 H LIG 1 3.427 1.989 5.718 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.156 1.564 7.395 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 3 ENDMDL MODEL 1794 REMARK Name = DCSD001998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 0.243 -0.742 -0.360 0.00 0.00 +0.187 C ATOM 2 N UNK 1 -0.089 0.516 -1.027 0.00 0.00 -0.196 NA ATOM 3 H UNK 1 -1.105 0.607 -1.073 0.00 0.00 +0.000 HD ATOM 4 C UNK 1 0.412 1.591 -0.175 0.00 0.00 +0.147 C ATOM 5 S UNK 1 0.215 1.065 1.548 0.00 0.00 -0.119 S ATOM 6 C UNK 1 -0.209 -0.633 1.087 0.00 0.00 +0.088 C ENDROOT BRANCH 1 7 ATOM 7 C UNK 1 -0.572 -1.797 -1.072 0.00 0.00 +0.381 C ATOM 8 O UNK 1 0.107 -2.713 -1.617 0.00 0.00 -0.244 OA ATOM 9 O UNK 1 -1.823 -1.631 -1.032 0.00 0.00 -0.244 OA ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 1795 REMARK Name = DCSD001999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.612 1.342 0.298 0.00 0.00 +0.200 C ATOM 2 N LIG 1 0.324 0.548 0.909 0.00 0.00 -0.216 NA ATOM 3 C LIG 1 0.400 -0.482 0.140 0.00 0.00 +0.136 C ATOM 4 BR LIG 1 1.544 -1.921 0.490 0.00 0.00 -0.026 Br ATOM 5 C LIG 1 -0.508 -0.397 -1.034 0.00 0.00 +0.127 C ATOM 6 N LIG 1 -1.147 0.911 -0.803 0.00 0.00 -0.220 NA ENDROOT TORSDOF 0 ENDMDL MODEL 1796 REMARK Name = DCSD002000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.432 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.985 -6.617 -0.797 0.00 0.00 +0.441 C ATOM 17 O LIG 1 -1.464 -7.676 -1.130 0.00 0.00 -0.223 OA ATOM 18 N LIG 1 -3.163 -6.137 -1.315 0.00 0.00 -0.048 N ATOM 19 H LIG 1 -3.554 -5.253 -1.007 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 -3.652 -6.678 -2.020 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 3 ENDMDL MODEL 1797 REMARK Name = DCSD002001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.221 1.901 -1.749 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -3.276 0.989 -1.884 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -4.535 1.292 -2.578 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -4.743 2.646 -3.192 0.00 0.00 +0.031 C ATOM 5 C LIG 1 -5.481 0.346 -2.650 0.00 0.00 +0.078 A ATOM 6 C LIG 1 -5.322 -0.996 -2.063 0.00 0.00 +0.346 A ATOM 7 O LIG 1 -4.124 -1.254 -1.415 0.00 0.00 -0.421 OA ATOM 8 O LIG 1 -6.210 -1.836 -2.149 0.00 0.00 -0.244 OA ATOM 9 C LIG 1 -3.111 -0.279 -1.323 0.00 0.00 +0.150 A ATOM 10 C LIG 1 -1.947 -0.649 -0.646 0.00 0.00 +0.052 A ATOM 11 C LIG 1 -0.912 0.272 -0.523 0.00 0.00 +0.051 A ATOM 12 C LIG 1 -1.049 1.545 -1.074 0.00 0.00 +0.015 A ENDROOT BRANCH 11 13 ATOM 13 N LIG 1 0.272 -0.081 0.156 0.00 0.00 -0.307 N BRANCH 13 14 ATOM 14 C LIG 1 1.075 -1.199 -0.300 0.00 0.00 +0.091 C ATOM 15 C LIG 1 2.079 -0.762 -1.312 0.00 0.00 +0.023 C ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 0.695 0.660 1.328 0.00 0.00 +0.091 C ATOM 17 C LIG 1 0.105 0.085 2.570 0.00 0.00 +0.023 C ENDBRANCH 13 16 ENDBRANCH 11 13 TORSDOF 3 ENDMDL MODEL 1798 REMARK Name = DCSD002002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.266 1.476 7.157 0.00 0.00 +0.188 C ATOM 2 N LIG 1 -0.605 1.609 6.054 0.00 0.00 -0.060 NA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.108 0.371 7.633 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.280 -0.765 6.842 0.00 0.00 +0.002 A ATOM 5 C LIG 1 -3.080 -1.815 7.294 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -3.708 -1.728 8.537 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -3.536 -0.592 9.327 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.736 0.457 8.876 0.00 0.00 +0.002 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 C LIG 1 -1.105 2.638 7.994 0.00 0.00 +0.123 C ATOM 10 N LIG 1 -0.977 3.574 8.668 0.00 0.00 -0.189 NA ENDBRANCH 1 9 BRANCH 2 11 ATOM 11 O LIG 1 0.067 2.837 6.000 0.00 0.00 -0.281 OA BRANCH 11 12 ATOM 12 C LIG 1 0.741 2.916 4.818 0.00 0.00 +0.537 C ATOM 13 O LIG 1 0.766 2.065 3.938 0.00 0.00 -0.201 OA BRANCH 12 14 ATOM 14 O LIG 1 1.389 4.116 4.783 0.00 0.00 -0.424 OA BRANCH 14 15 ATOM 15 C LIG 1 2.155 4.373 3.605 0.00 0.00 +0.140 C ATOM 16 C LIG 1 3.235 3.299 3.483 0.00 0.00 +0.044 C ATOM 17 C LIG 1 2.787 5.754 3.760 0.00 0.00 +0.044 C ATOM 18 C LIG 1 1.217 4.342 2.399 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 2 11 TORSDOF 6 ENDMDL MODEL 1799 REMARK Name = DCSD002003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.978 -1.017 -2.296 0.00 0.00 -0.161 N ATOM 2 H LIG 1 -0.806 -1.942 -1.923 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.568 -0.746 -3.581 0.00 0.00 +0.421 C ATOM 4 O LIG 1 -0.703 0.321 -4.170 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.644 -0.045 -1.447 0.00 0.00 +0.175 C ATOM 6 C LIG 1 -2.990 0.317 -2.076 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -1.870 -0.648 -0.057 0.00 0.00 +0.033 C BRANCH 5 8 ATOM 8 C LIG 1 -0.734 1.193 -1.226 0.00 0.00 +0.382 C ATOM 9 O LIG 1 0.510 0.964 -1.284 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -1.325 2.290 -1.019 0.00 0.00 -0.244 OA ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 3 11 ATOM 11 O LIG 1 0.022 -1.857 -4.113 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 0.503 -1.727 -5.456 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -0.678 -1.393 -6.365 0.00 0.00 +0.044 C ATOM 14 C LIG 1 1.126 -3.063 -5.854 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.549 -0.614 -5.491 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 4 ENDMDL MODEL 1800 REMARK Name = DCSD002004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 3 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.156 N ATOM 5 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.228 C BRANCH 6 7 ATOM 7 C LIG 1 -6.136 -5.878 1.440 0.00 0.00 +0.387 C ATOM 8 OXT LIG 1 -7.332 -5.895 1.022 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 -5.710 -5.921 2.627 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 -5.485 -6.449 -1.010 0.00 0.00 +0.146 C ATOM 11 C LIG 1 -5.838 -7.927 -0.870 0.00 0.00 +0.035 C BRANCH 10 12 ATOM 12 O LIG 1 -6.614 -5.756 -1.542 0.00 0.00 -0.359 OA BRANCH 12 13 ATOM 13 C LIG 1 -6.317 -5.180 -2.804 0.00 0.00 +0.093 C ATOM 14 C LIG 1 -5.175 -4.181 -2.627 0.00 0.00 +0.030 C ATOM 15 C LIG 1 -7.579 -4.471 -3.294 0.00 0.00 +0.030 C ATOM 16 C LIG 1 -5.919 -6.297 -3.768 0.00 0.00 +0.030 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 17 22 ATOM 18 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 19 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 20 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 21 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 22 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 23 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 24 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 25 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 28 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 29 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 30 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 17 22 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 1801 REMARK Name = DCSD002005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA SER A 1 -0.442 -0.700 -2.004 0.00 0.00 +0.230 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 -1.111 -2.727 -0.729 0.00 0.00 +0.242 C ATOM 3 O UNK A 0 -2.025 -2.217 -0.092 0.00 0.00 -0.273 OA ATOM 4 N SER A 1 -0.304 -2.098 -1.656 0.00 0.00 -0.193 N ATOM 5 H SER A 1 0.421 -2.640 -2.114 0.00 0.00 +0.000 HD ATOM 6 C UNK A 0 -0.792 -4.172 -0.528 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C SER A 1 -0.150 -0.461 -3.497 0.00 0.00 +0.387 C ATOM 8 OXT SER A 1 0.222 0.703 -3.815 0.00 0.00 -0.244 OA ATOM 9 O SER A 1 -0.335 -1.468 -4.239 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 CB SER A 1 0.347 0.167 -1.025 0.00 0.00 +0.215 C BRANCH 10 11 ATOM 11 OG SER A 1 1.747 -0.057 -1.151 0.00 0.00 -0.218 OA ATOM 12 H SER A 1 1.985 0.172 -2.063 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 1802 REMARK Name = DCSD002006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N TRP A 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H TRP A 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 0 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 0 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C UNK A 0 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C UNK A 0 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C UNK A 0 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C UNK A 0 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C UNK A 0 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C UNK A 0 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA TRP A 1 -5.072 -5.811 0.325 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C TRP A 1 -5.803 -6.865 -0.527 0.00 0.00 +0.385 C ATOM 22 OXT TRP A 1 -5.943 -6.546 -1.744 0.00 0.00 -0.244 OA ATOM 23 O TRP A 1 -6.170 -7.915 0.069 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB TRP A 1 -5.916 -5.286 1.492 0.00 0.00 +0.061 C BRANCH 24 25 ATOM 25 CG TRP A 1 -5.208 -4.250 2.304 0.00 0.00 +0.001 C ATOM 26 CD2 TRP A 1 -4.411 -4.443 3.477 0.00 0.00 +0.015 C ATOM 27 CE2 TRP A 1 -3.970 -3.108 3.854 0.00 0.00 +0.081 C ATOM 28 NE1 TRP A 1 -4.399 -2.209 3.071 0.00 0.00 -0.244 NA ATOM 29 CZ2 TRP A 1 -3.191 -2.915 4.929 0.00 0.00 +0.019 C ATOM 30 CH2 TRP A 1 -2.796 -4.081 5.713 0.00 0.00 +0.002 C ATOM 31 CZ3 TRP A 1 -3.206 -5.318 5.363 0.00 0.00 +0.000 C ATOM 32 CE3 TRP A 1 -4.054 -5.519 4.192 0.00 0.00 +0.001 C ATOM 33 CD1 TRP A 1 -5.154 -2.915 2.128 0.00 0.00 +0.095 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 1803 REMARK Name = DCSD002007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 3.418 -1.191 2.446 0.00 0.00 +0.205 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 4.025 -3.124 0.998 0.00 0.00 +0.422 C ATOM 3 O LIG 1 3.626 -4.004 1.753 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 3.968 -1.768 1.241 0.00 0.00 -0.159 N ATOM 5 H LIG 1 4.334 -1.138 0.533 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O LIG 1 4.599 -3.364 -0.226 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C LIG 1 4.723 -4.722 -0.610 0.00 0.00 +0.219 C BRANCH 7 12 ATOM 8 C LIG 1 4.906 -2.312 -5.137 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.627 -2.359 -4.573 0.00 0.00 -0.000 A ATOM 10 C LIG 1 3.403 -3.238 -3.525 0.00 0.00 -0.004 A ATOM 11 C LIG 1 4.445 -4.061 -3.041 0.00 0.00 -0.015 A ATOM 12 C LIG 1 3.944 -4.936 -1.901 0.00 0.00 +0.088 C ATOM 13 C LIG 1 2.492 -4.492 -1.792 0.00 0.00 -0.015 A ATOM 14 C LIG 1 1.517 -4.948 -0.919 0.00 0.00 -0.004 A ATOM 15 C LIG 1 0.239 -4.395 -1.012 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -0.049 -3.407 -1.969 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.936 -2.954 -2.852 0.00 0.00 -0.000 A ATOM 18 C LIG 1 5.712 -4.021 -3.601 0.00 0.00 -0.004 A ATOM 19 C LIG 1 2.205 -3.502 -2.759 0.00 0.00 -0.004 A ATOM 20 C LIG 1 5.937 -3.136 -4.657 0.00 0.00 -0.000 A ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 4.496 -1.141 3.544 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 4.255 -1.874 4.547 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 5.488 -0.391 3.325 0.00 0.00 -0.244 OA ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 2.781 0.174 2.161 0.00 0.00 +0.061 C BRANCH 24 25 ATOM 25 C LIG 1 1.733 0.115 1.119 0.00 0.00 -0.001 C ATOM 26 C LIG 1 1.917 0.331 -0.294 0.00 0.00 +0.014 C ATOM 27 C LIG 1 0.596 0.168 -0.920 0.00 0.00 +0.070 C ATOM 28 N LIG 1 -0.269 -0.106 -0.030 0.00 0.00 -0.243 N ATOM 29 C LIG 1 -1.804 -0.365 -0.216 0.00 0.00 +0.421 C ATOM 30 O LIG 1 -2.277 -0.307 -1.339 0.00 0.00 -0.223 OA ATOM 31 C LIG 1 0.466 0.315 -2.250 0.00 0.00 +0.018 C ATOM 32 C LIG 1 1.650 0.635 -3.044 0.00 0.00 +0.002 C ATOM 33 C LIG 1 2.856 0.782 -2.461 0.00 0.00 +0.000 C ATOM 34 C LIG 1 3.005 0.625 -1.022 0.00 0.00 +0.001 C ATOM 35 C LIG 1 0.416 -0.142 1.227 0.00 0.00 +0.082 C BRANCH 29 36 ATOM 36 O LIG 1 -2.461 -0.636 0.944 0.00 0.00 -0.440 OA BRANCH 36 37 ATOM 37 C LIG 1 -3.865 -0.878 0.809 0.00 0.00 +0.138 C ATOM 38 C LIG 1 -4.520 0.370 0.221 0.00 0.00 +0.044 C ATOM 39 C LIG 1 -4.417 -1.169 2.204 0.00 0.00 +0.044 C ATOM 40 C LIG 1 -4.065 -2.083 -0.109 0.00 0.00 +0.044 C ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 9 ENDMDL MODEL 1804 REMARK Name = DCSD002008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.608 -6.131 0.162 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.442 -5.476 -0.862 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.818 -6.907 1.640 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.595 -6.761 0.843 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.293 -6.627 0.302 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.446 -10.085 4.021 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.267 -8.780 4.490 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.370 -7.737 3.584 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.645 -7.991 2.222 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.716 -6.686 1.442 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.431 -5.663 2.532 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.369 -4.284 2.421 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.100 -3.542 3.573 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.097 -4.180 4.809 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.027 -5.572 4.918 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.828 -9.283 1.754 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.239 -6.308 3.775 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.724 -10.334 2.667 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.875 -7.070 -0.031 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -6.156 -7.226 -1.252 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -6.166 -7.804 0.958 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.663 -4.906 1.407 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -5.014 -3.552 1.453 0.00 0.00 -0.020 A ATOM 26 C LIG 1 -5.525 -2.508 0.683 0.00 0.00 -0.001 A ATOM 27 C LIG 1 -4.923 -1.250 0.726 0.00 0.00 +0.037 A ATOM 28 C LIG 1 -3.810 -1.037 1.540 0.00 0.00 +0.138 A ATOM 29 C LIG 1 -3.299 -2.082 2.310 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -3.901 -3.339 2.267 0.00 0.00 -0.001 A BRANCH 28 31 ATOM 31 O LIG 1 -3.223 0.190 1.583 0.00 0.00 -0.483 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.178 0.444 0.645 0.00 0.00 +0.133 C ATOM 33 C LIG 1 -1.052 -0.559 0.889 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -1.687 1.871 0.879 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -2.744 0.294 -0.766 0.00 0.00 +0.044 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 1805 REMARK Name = DCSD002009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.564 -4.426 -2.384 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.859 -4.262 -1.890 0.00 0.00 -0.020 A ATOM 4 C LIG 1 3.939 -4.207 -2.771 0.00 0.00 -0.001 A ATOM 5 C LIG 1 3.725 -4.316 -4.145 0.00 0.00 +0.042 A ATOM 6 C LIG 1 2.430 -4.479 -4.638 0.00 0.00 +0.196 A ATOM 7 C LIG 1 1.350 -4.534 -3.757 0.00 0.00 +0.042 A BRANCH 6 8 ATOM 8 O LIG 1 2.221 -4.586 -5.979 0.00 0.00 -0.287 OA ATOM 9 H LIG 1 3.064 -4.530 -6.456 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C BRANCH 10 11 ATOM 11 N LIG 1 3.184 -2.678 1.579 0.00 0.00 -0.121 NA ATOM 12 H LIG 1 3.497 -1.829 2.021 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.777 -3.418 2.125 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 4.061 -1.807 -0.548 0.00 0.00 +0.335 C ATOM 15 O LIG 1 5.203 -1.650 -0.128 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 3.539 -1.202 -1.651 0.00 0.00 -0.448 OA BRANCH 16 17 ATOM 17 C LIG 1 4.421 -0.319 -2.352 0.00 0.00 +0.209 C ATOM 18 C LIG 1 3.691 0.265 -3.542 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 1806 REMARK Name = DCSD002010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.190 -0.390 -1.003 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.567 -0.817 -1.101 0.00 0.00 -0.159 N ATOM 3 H LIG 1 1.764 -1.812 -1.051 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.628 0.050 -1.258 0.00 0.00 +0.422 C ATOM 5 O LIG 1 2.550 1.271 -1.334 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 3.795 -0.659 -1.317 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C LIG 1 4.988 0.117 -1.479 0.00 0.00 +0.237 C BRANCH 7 8 ATOM 8 C LIG 1 6.170 -0.807 -1.525 0.00 0.00 +0.021 A ATOM 9 C LIG 1 6.608 -1.317 -2.747 0.00 0.00 -0.001 A ATOM 10 C LIG 1 7.707 -2.176 -2.791 0.00 0.00 -0.000 A ATOM 11 C LIG 1 8.367 -2.524 -1.612 0.00 0.00 +0.000 A ATOM 12 C LIG 1 7.929 -2.013 -0.390 0.00 0.00 -0.000 A ATOM 13 C LIG 1 6.830 -1.155 -0.347 0.00 0.00 -0.001 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 -0.579 -1.518 -1.703 0.00 0.00 +0.385 C ATOM 15 OXT LIG 1 -1.173 -1.209 -2.774 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 -0.528 -2.635 -1.110 0.00 0.00 -0.244 OA ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 C LIG 1 -0.149 -0.141 0.468 0.00 0.00 +0.060 C BRANCH 17 21 ATOM 18 C LIG 1 -4.162 1.269 1.039 0.00 0.00 +0.139 A ATOM 19 C LIG 1 -3.896 -0.100 1.049 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -2.591 -0.558 0.863 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -1.553 0.352 0.667 0.00 0.00 -0.020 A ATOM 22 C LIG 1 -1.819 1.722 0.657 0.00 0.00 -0.001 A ATOM 23 C LIG 1 -3.123 2.180 0.843 0.00 0.00 +0.037 A BRANCH 18 24 ATOM 24 O LIG 1 -5.434 1.717 1.222 0.00 0.00 -0.471 OA BRANCH 24 25 ATOM 25 C LIG 1 -6.447 0.732 1.417 0.00 0.00 +0.232 C BRANCH 25 29 ATOM 26 C LIG 1 -10.240 2.690 1.845 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.791 2.307 0.581 0.00 0.00 -0.000 A ATOM 28 C LIG 1 -8.558 1.671 0.442 0.00 0.00 -0.001 A ATOM 29 C LIG 1 -7.774 1.416 1.567 0.00 0.00 +0.021 A ATOM 30 C LIG 1 -8.223 1.798 2.831 0.00 0.00 -0.001 A ATOM 31 C LIG 1 -9.456 2.435 2.970 0.00 0.00 -0.000 A ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 21 ENDBRANCH 1 17 TORSDOF 10 ENDMDL MODEL 1807 REMARK Name = DCSD002012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.564 -4.426 -2.384 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.859 -4.262 -1.890 0.00 0.00 -0.020 A ATOM 4 C LIG 1 3.939 -4.207 -2.771 0.00 0.00 -0.001 A ATOM 5 C LIG 1 3.725 -4.316 -4.145 0.00 0.00 +0.042 A ATOM 6 C LIG 1 2.430 -4.479 -4.638 0.00 0.00 +0.196 A ATOM 7 C LIG 1 1.350 -4.534 -3.757 0.00 0.00 +0.042 A BRANCH 6 8 ATOM 8 O LIG 1 2.221 -4.586 -5.979 0.00 0.00 -0.287 OA ATOM 9 H LIG 1 3.064 -4.530 -6.456 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C BRANCH 10 11 ATOM 11 N LIG 1 3.184 -2.678 1.579 0.00 0.00 -0.121 NA ATOM 12 H LIG 1 3.497 -1.829 2.021 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.777 -3.418 2.125 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 4.061 -1.807 -0.548 0.00 0.00 +0.335 C ATOM 15 O LIG 1 5.203 -1.650 -0.128 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 3.539 -1.202 -1.651 0.00 0.00 -0.448 OA BRANCH 16 17 ATOM 17 C LIG 1 4.421 -0.319 -2.352 0.00 0.00 +0.209 C ATOM 18 C LIG 1 3.691 0.265 -3.542 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 1808 REMARK Name = DCSD002013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.131 0.468 -2.398 0.00 0.00 +0.338 C ATOM 2 O LIG 1 -0.804 -0.276 -2.120 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 1.120 0.841 -1.539 0.00 0.00 -0.443 OA BRANCH 3 4 ATOM 4 C LIG 1 1.029 0.303 -0.215 0.00 0.00 +0.235 C BRANCH 4 8 ATOM 5 C LIG 1 4.332 1.746 2.112 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.138 2.465 2.076 0.00 0.00 -0.000 A ATOM 7 C LIG 1 2.064 1.996 1.319 0.00 0.00 -0.001 A ATOM 8 C LIG 1 2.184 0.808 0.599 0.00 0.00 +0.021 A ATOM 9 C LIG 1 3.379 0.088 0.635 0.00 0.00 -0.001 A ATOM 10 C LIG 1 4.453 0.558 1.391 0.00 0.00 -0.000 A ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 CA LIG 1 0.301 1.093 -3.777 0.00 0.00 +0.223 C BRANCH 11 12 ATOM 12 N LIG 1 -0.691 0.621 -4.710 0.00 0.00 -0.118 NA ATOM 13 H1 LIG 1 -0.872 1.157 -5.542 0.00 0.00 +0.000 HD ATOM 14 H2 LIG 1 -1.033 -0.321 -4.624 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 0.291 2.615 -3.695 0.00 0.00 +0.212 C BRANCH 15 16 ATOM 16 O LIG 1 1.567 3.093 -3.286 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 1.504 4.061 -3.252 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 1809 REMARK Name = DCSD002014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.371 1.756 -1.771 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.189 0.214 -1.835 0.00 0.00 +0.027 C ATOM 3 C LIG 1 0.009 -0.208 -2.731 0.00 0.00 +0.002 C ATOM 4 C LIG 1 2.477 -0.434 -2.387 0.00 0.00 +0.002 C ATOM 5 C LIG 1 0.950 -0.349 -0.419 0.00 0.00 +0.002 C ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 N LIG 1 1.661 2.360 -3.050 0.00 0.00 -0.121 NA ATOM 7 H LIG 1 1.448 3.333 -3.187 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 2.247 1.865 -3.699 0.00 0.00 +0.000 HD ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 0.158 2.506 -1.246 0.00 0.00 +0.335 C ATOM 10 O LIG 1 -0.873 1.979 -0.846 0.00 0.00 -0.248 OA BRANCH 9 11 ATOM 11 O LIG 1 0.407 3.849 -1.270 0.00 0.00 -0.443 OA ATOM 12 C LIG 1 -0.648 4.682 -0.778 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 1810 REMARK Name = DCSD002015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.911 1.224 -1.554 0.00 0.00 +0.197 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.637 2.566 -1.754 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 -2.785 2.465 -2.277 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -1.016 3.602 -1.388 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 0.275 1.177 -2.379 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 0.996 0.515 -2.153 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 0.268 1.651 -3.264 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.574 0.932 -0.089 0.00 0.00 +0.066 C BRANCH 8 9 ATOM 9 C LIG 1 -1.814 0.834 0.795 0.00 0.00 +0.184 C BRANCH 9 10 ATOM 10 O LIG 1 -1.428 0.563 2.136 0.00 0.00 -0.220 OA ATOM 11 H LIG 1 -2.245 0.509 2.657 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1811 REMARK Name = DCSD002016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.923 1.464 4.620 0.00 0.00 +0.334 C ATOM 2 O LIG 1 2.784 2.259 4.255 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 2.060 0.579 5.647 0.00 0.00 -0.455 OA BRANCH 3 4 ATOM 4 C LIG 1 3.319 0.606 6.329 0.00 0.00 +0.136 C ATOM 5 C LIG 1 4.423 0.273 5.326 0.00 0.00 +0.044 C ATOM 6 C LIG 1 3.265 -0.444 7.436 0.00 0.00 +0.044 C ATOM 7 C LIG 1 3.522 2.001 6.920 0.00 0.00 +0.044 C ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 0.555 1.372 3.955 0.00 0.00 +0.190 C BRANCH 8 9 ATOM 9 N LIG 1 0.472 2.249 2.814 0.00 0.00 -0.121 NA ATOM 10 H LIG 1 1.300 2.419 2.268 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -0.434 2.510 2.463 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 -0.548 1.680 4.973 0.00 0.00 +0.030 C BRANCH 12 13 ATOM 13 C LIG 1 -0.404 3.072 5.594 0.00 0.00 +0.002 C ATOM 14 C LIG 1 -1.487 3.333 6.629 0.00 0.00 +0.000 C ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 6 ENDMDL MODEL 1812 REMARK Name = DCSD002017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.567 -2.612 -2.248 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.988 -2.826 -2.118 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 2.474 -2.408 -1.344 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.425 -3.541 -2.673 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.131 -1.197 -1.811 0.00 0.00 +0.029 C ATOM 6 C LIG 1 1.000 -0.084 -2.408 0.00 0.00 +0.002 C ATOM 7 C LIG 1 0.099 -1.073 -0.284 0.00 0.00 +0.002 C ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.083 -2.930 -3.658 0.00 0.00 +0.335 C ATOM 9 O LIG 1 0.849 -3.214 -4.573 0.00 0.00 -0.248 OA BRANCH 8 10 ATOM 10 O LIG 1 -1.273 -2.856 -3.767 0.00 0.00 -0.448 OA BRANCH 10 11 ATOM 11 C LIG 1 -1.811 -3.139 -5.063 0.00 0.00 +0.209 C ATOM 12 C LIG 1 -3.318 -3.013 -5.010 0.00 0.00 +0.051 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1813 REMARK Name = DCSD002018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.733 3.811 0.336 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.080 4.542 -0.850 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 -2.673 4.377 -1.956 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -1.047 5.221 -0.593 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -3.230 4.772 1.295 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 -3.571 5.656 0.962 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -3.414 4.468 2.234 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -1.800 2.795 1.007 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 C LIG 1 -1.298 1.726 0.031 0.00 0.00 +0.002 C ATOM 10 C LIG 1 -0.328 0.769 0.707 0.00 0.00 +0.000 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1814 REMARK Name = DCSD002019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.733 3.811 0.336 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.080 4.542 -0.850 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 -2.673 4.377 -1.956 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -1.047 5.221 -0.593 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -3.230 4.772 1.295 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 -3.571 5.656 0.962 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -3.414 4.468 2.234 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -1.800 2.795 1.007 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 C LIG 1 -1.298 1.726 0.031 0.00 0.00 +0.002 C ATOM 10 C LIG 1 -0.328 0.769 0.707 0.00 0.00 +0.000 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1815 REMARK Name = DCSD002020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.215 -1.626 2.898 0.00 0.00 -0.159 N ATOM 2 H LIG 1 -1.773 -2.535 2.962 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.547 -1.573 2.551 0.00 0.00 +0.421 C ATOM 4 O LIG 1 -4.218 -0.553 2.432 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA LIG 1 -1.412 -0.452 3.175 0.00 0.00 +0.201 C BRANCH 5 6 ATOM 6 C LIG 1 -0.239 -0.287 2.162 0.00 0.00 +0.029 C ATOM 7 C LIG 1 -0.723 -0.289 0.699 0.00 0.00 +0.002 C ATOM 8 C LIG 1 0.785 -1.427 2.339 0.00 0.00 +0.002 C ATOM 9 C LIG 1 0.496 1.046 2.427 0.00 0.00 +0.002 C ENDBRANCH 5 6 BRANCH 5 10 ATOM 10 C LIG 1 -0.972 -0.434 4.653 0.00 0.00 +0.384 C ATOM 11 OXT LIG 1 -1.464 0.486 5.364 0.00 0.00 -0.244 OA ATOM 12 O LIG 1 -0.153 -1.343 4.973 0.00 0.00 -0.244 OA ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O LIG 1 -4.019 -2.840 2.355 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 -5.399 -2.942 1.987 0.00 0.00 +0.138 C ATOM 15 C LIG 1 -6.247 -2.338 3.105 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -5.720 -4.425 1.810 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -5.609 -2.187 0.675 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 1816 REMARK Name = DCSD002021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.911 1.224 -1.554 0.00 0.00 +0.197 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.637 2.566 -1.754 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 -2.785 2.465 -2.277 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -1.016 3.602 -1.388 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 0.275 1.177 -2.379 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 0.996 0.515 -2.153 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 0.268 1.651 -3.264 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.574 0.932 -0.089 0.00 0.00 +0.066 C BRANCH 8 9 ATOM 9 C LIG 1 -1.814 0.834 0.795 0.00 0.00 +0.184 C BRANCH 9 10 ATOM 10 O LIG 1 -1.428 0.563 2.136 0.00 0.00 -0.220 OA ATOM 11 H LIG 1 -2.245 0.509 2.657 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1817 REMARK Name = DCSD002022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.653 -3.777 -0.562 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.844 -4.934 -0.873 0.00 0.00 -0.121 NA ATOM 3 H1 LIG 1 -0.035 -5.124 -0.309 0.00 0.00 +0.000 HD ATOM 4 H2 LIG 1 -1.210 -5.626 -1.501 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -2.518 -3.400 -1.778 0.00 0.00 +0.382 C ATOM 6 OXT LIG 1 -3.763 -3.523 -1.591 0.00 0.00 -0.244 OA ATOM 7 O LIG 1 -1.901 -3.023 -2.813 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.786 -2.619 -0.054 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 C LIG 1 -1.618 -1.387 0.329 0.00 0.00 +0.014 C BRANCH 9 10 ATOM 10 C LIG 1 -0.746 -0.216 0.775 0.00 0.00 +0.114 C BRANCH 10 11 ATOM 11 C LIG 1 -1.474 1.091 1.108 0.00 0.00 +0.365 C ATOM 12 O LIG 1 -2.726 1.091 0.952 0.00 0.00 -0.246 OA ATOM 13 O LIG 1 -0.713 2.026 1.490 0.00 0.00 -0.246 OA ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 6 ENDMDL MODEL 1818 REMARK Name = DCSD002023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N VAL A 1 -2.207 0.085 -1.640 0.00 0.00 -0.159 N ATOM 2 H VAL A 1 -2.447 -0.727 -1.083 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -1.811 -0.115 -2.944 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -1.491 0.762 -3.740 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA VAL A 1 -2.300 1.391 -1.022 0.00 0.00 +0.201 C BRANCH 5 6 ATOM 6 C VAL A 1 -3.765 1.769 -0.705 0.00 0.00 +0.384 C ATOM 7 OXT VAL A 1 -4.636 1.169 -1.400 0.00 0.00 -0.244 OA ATOM 8 O VAL A 1 -3.932 2.650 0.184 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB VAL A 1 -1.312 1.532 0.158 0.00 0.00 +0.031 C ATOM 10 CG2 VAL A 1 0.123 1.204 -0.270 0.00 0.00 +0.002 C ATOM 11 CG1 VAL A 1 -1.702 0.671 1.364 0.00 0.00 +0.002 C ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 12 ATOM 12 O UNK A 0 -1.826 -1.452 -3.227 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C UNK A 0 -1.435 -1.813 -4.556 0.00 0.00 +0.138 C ATOM 14 C UNK A 0 -2.399 -1.157 -5.543 0.00 0.00 +0.044 C ATOM 15 C UNK A 0 -1.512 -3.335 -4.661 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 -0.004 -1.330 -4.790 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 5 ENDMDL MODEL 1819 REMARK Name = DCSD002024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA VAL A 1 -2.300 1.391 -1.022 0.00 0.00 +0.198 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 -2.539 -0.149 -2.959 0.00 0.00 +0.242 C ATOM 3 O UNK A 0 -2.944 0.678 -3.768 0.00 0.00 -0.273 OA ATOM 4 N VAL A 1 -2.207 0.085 -1.640 0.00 0.00 -0.196 N ATOM 5 H VAL A 1 -1.883 -0.694 -1.077 0.00 0.00 +0.000 HD ATOM 6 C UNK A 0 -2.365 -1.569 -3.385 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 CB VAL A 1 -0.914 1.905 -0.570 0.00 0.00 +0.031 C ATOM 8 CG2 VAL A 1 0.094 1.890 -1.725 0.00 0.00 +0.002 C ATOM 9 CG1 VAL A 1 -0.349 1.120 0.619 0.00 0.00 +0.002 C ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C VAL A 1 -3.404 1.433 0.058 0.00 0.00 +0.384 C ATOM 11 OXT VAL A 1 -4.313 0.562 -0.070 0.00 0.00 -0.244 OA ATOM 12 O VAL A 1 -3.298 2.343 0.927 0.00 0.00 -0.244 OA ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 1820 REMARK Name = DCSD002025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.083 -2.930 -3.658 0.00 0.00 +0.334 C ATOM 2 O LIG 1 -1.093 -2.829 -3.993 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 1.098 -3.331 -4.474 0.00 0.00 -0.455 OA BRANCH 3 4 ATOM 4 C LIG 1 0.726 -3.651 -5.819 0.00 0.00 +0.136 C ATOM 5 C LIG 1 -0.277 -4.803 -5.785 0.00 0.00 +0.044 C ATOM 6 C LIG 1 1.995 -4.066 -6.561 0.00 0.00 +0.044 C ATOM 7 C LIG 1 0.109 -2.410 -6.461 0.00 0.00 +0.044 C ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 0.567 -2.612 -2.248 0.00 0.00 +0.190 C BRANCH 8 9 ATOM 9 N LIG 1 -0.492 -2.062 -1.438 0.00 0.00 -0.121 NA ATOM 10 H LIG 1 -0.390 -2.061 -0.438 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -1.208 -1.513 -1.881 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 1.244 -3.838 -1.598 0.00 0.00 +0.029 C ATOM 13 C LIG 1 0.244 -4.872 -1.070 0.00 0.00 +0.002 C ATOM 14 C LIG 1 2.200 -3.416 -0.478 0.00 0.00 +0.002 C ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1821 REMARK Name = DCSD002026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N TRP A 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H TRP A 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 0 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 0 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C UNK A 0 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C UNK A 0 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C UNK A 0 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C UNK A 0 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C UNK A 0 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C UNK A 0 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA TRP A 1 -5.072 -5.811 0.325 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C TRP A 1 -5.803 -6.865 -0.527 0.00 0.00 +0.385 C ATOM 22 OXT TRP A 1 -5.943 -6.546 -1.744 0.00 0.00 -0.244 OA ATOM 23 O TRP A 1 -6.170 -7.915 0.069 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB TRP A 1 -5.916 -5.286 1.492 0.00 0.00 +0.061 C BRANCH 24 25 ATOM 25 CG TRP A 1 -5.208 -4.250 2.304 0.00 0.00 +0.001 C ATOM 26 CD2 TRP A 1 -4.411 -4.443 3.477 0.00 0.00 +0.015 C ATOM 27 CE2 TRP A 1 -3.970 -3.108 3.854 0.00 0.00 +0.081 C ATOM 28 NE1 TRP A 1 -4.399 -2.209 3.071 0.00 0.00 -0.244 NA ATOM 29 CZ2 TRP A 1 -3.191 -2.915 4.929 0.00 0.00 +0.019 C ATOM 30 CH2 TRP A 1 -2.796 -4.081 5.713 0.00 0.00 +0.002 C ATOM 31 CZ3 TRP A 1 -3.206 -5.318 5.363 0.00 0.00 +0.000 C ATOM 32 CE3 TRP A 1 -4.054 -5.519 4.192 0.00 0.00 +0.001 C ATOM 33 CD1 TRP A 1 -5.154 -2.915 2.128 0.00 0.00 +0.095 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 1822 REMARK Name = DCSD002027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N VAL A 1 -2.207 0.085 -1.640 0.00 0.00 -0.159 N ATOM 2 H VAL A 1 -2.447 -0.727 -1.083 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -1.811 -0.115 -2.944 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -1.491 0.762 -3.740 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA VAL A 1 -2.300 1.391 -1.022 0.00 0.00 +0.201 C BRANCH 5 6 ATOM 6 C VAL A 1 -3.765 1.769 -0.705 0.00 0.00 +0.384 C ATOM 7 OXT VAL A 1 -4.636 1.169 -1.400 0.00 0.00 -0.244 OA ATOM 8 O VAL A 1 -3.932 2.650 0.184 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB VAL A 1 -1.312 1.532 0.158 0.00 0.00 +0.031 C ATOM 10 CG2 VAL A 1 0.123 1.204 -0.270 0.00 0.00 +0.002 C ATOM 11 CG1 VAL A 1 -1.702 0.671 1.364 0.00 0.00 +0.002 C ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 12 ATOM 12 O UNK A 0 -1.826 -1.452 -3.227 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C UNK A 0 -1.435 -1.813 -4.556 0.00 0.00 +0.138 C ATOM 14 C UNK A 0 -2.399 -1.157 -5.543 0.00 0.00 +0.044 C ATOM 15 C UNK A 0 -1.512 -3.335 -4.661 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 -0.004 -1.330 -4.790 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 5 ENDMDL MODEL 1823 REMARK Name = DCSD002028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 2 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 3 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 4 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 5 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 7 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 8 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 10 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 11 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 12 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N VAL A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H VAL A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA VAL A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 CB VAL A 1 -5.481 -8.164 -0.669 0.00 0.00 +0.031 C ATOM 22 CG2 VAL A 1 -5.110 -7.012 -1.610 0.00 0.00 +0.002 C ATOM 23 CG1 VAL A 1 -6.484 -7.671 0.381 0.00 0.00 +0.002 C ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C VAL A 1 -4.494 -10.026 0.872 0.00 0.00 +0.384 C ATOM 25 OXT VAL A 1 -3.641 -10.207 1.790 0.00 0.00 -0.244 OA ATOM 26 O VAL A 1 -5.510 -10.720 0.589 0.00 0.00 -0.244 OA ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 6 ENDMDL MODEL 1824 REMARK Name = DCSD002029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 2 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 3 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 4 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 5 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 7 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 8 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 10 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 11 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 12 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N VAL A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H VAL A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA VAL A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 CB VAL A 1 -5.481 -8.164 -0.669 0.00 0.00 +0.031 C ATOM 22 CG2 VAL A 1 -5.110 -7.012 -1.610 0.00 0.00 +0.002 C ATOM 23 CG1 VAL A 1 -6.484 -7.671 0.381 0.00 0.00 +0.002 C ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C VAL A 1 -4.494 -10.026 0.872 0.00 0.00 +0.384 C ATOM 25 OXT VAL A 1 -3.641 -10.207 1.790 0.00 0.00 -0.244 OA ATOM 26 O VAL A 1 -5.510 -10.720 0.589 0.00 0.00 -0.244 OA ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 6 ENDMDL MODEL 1825 REMARK Name = DCSD002030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.567 -2.612 -2.248 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.988 -2.826 -2.118 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 2.474 -2.408 -1.344 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.425 -3.541 -2.673 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.131 -1.197 -1.811 0.00 0.00 +0.029 C ATOM 6 C LIG 1 1.000 -0.084 -2.408 0.00 0.00 +0.002 C ATOM 7 C LIG 1 0.099 -1.073 -0.284 0.00 0.00 +0.002 C ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.083 -2.930 -3.658 0.00 0.00 +0.335 C ATOM 9 O LIG 1 0.849 -3.214 -4.573 0.00 0.00 -0.248 OA BRANCH 8 10 ATOM 10 O LIG 1 -1.273 -2.856 -3.767 0.00 0.00 -0.448 OA BRANCH 10 11 ATOM 11 C LIG 1 -1.811 -3.139 -5.063 0.00 0.00 +0.209 C ATOM 12 C LIG 1 -3.318 -3.013 -5.010 0.00 0.00 +0.051 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1826 REMARK Name = DCSD002031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -1.811 -0.115 -2.944 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -1.491 0.762 -3.740 0.00 0.00 -0.225 OA ATOM 3 N VAL A 1 -2.207 0.085 -1.640 0.00 0.00 -0.159 N ATOM 4 H VAL A 1 -2.447 -0.727 -1.083 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.827 -1.452 -3.227 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -1.435 -1.813 -4.556 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 -1.642 -6.079 -4.966 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -2.757 -5.294 -5.262 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -2.689 -3.908 -5.129 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 -1.507 -3.305 -4.700 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -0.392 -4.089 -4.403 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 -0.460 -5.476 -4.537 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA VAL A 1 -2.300 1.391 -1.022 0.00 0.00 +0.201 C BRANCH 13 14 ATOM 14 CB VAL A 1 -1.311 1.532 0.158 0.00 0.00 +0.031 C ATOM 15 CG2 VAL A 1 0.124 1.203 -0.270 0.00 0.00 +0.002 C ATOM 16 CG1 VAL A 1 -1.701 0.671 1.364 0.00 0.00 +0.002 C ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C VAL A 1 -3.764 1.769 -0.705 0.00 0.00 +0.384 C ATOM 18 OXT VAL A 1 -4.635 1.169 -1.400 0.00 0.00 -0.244 OA ATOM 19 O VAL A 1 -3.931 2.650 0.184 0.00 0.00 -0.244 OA ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 1827 REMARK Name = DCSD002032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB TYR A 1 4.074 -2.243 -0.112 0.00 0.00 +0.060 C ENDROOT BRANCH 1 3 ATOM 2 CD1 TYR A 1 2.917 -1.577 2.002 0.00 0.00 -0.001 A ATOM 3 CG TYR A 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 4 CD2 TYR A 1 1.845 -1.112 -0.113 0.00 0.00 -0.001 A ATOM 5 CE2 TYR A 1 0.766 -0.540 0.561 0.00 0.00 +0.042 A ATOM 6 CZ TYR A 1 0.762 -0.486 1.954 0.00 0.00 +0.196 A ATOM 7 CE1 TYR A 1 1.838 -1.005 2.675 0.00 0.00 +0.042 A BRANCH 6 8 ATOM 8 OH TYR A 1 -0.291 0.071 2.612 0.00 0.00 -0.287 OA ATOM 9 HH TYR A 1 -0.956 0.385 1.977 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 CA TYR A 1 5.180 -1.235 -0.451 0.00 0.00 +0.202 C BRANCH 10 11 ATOM 11 N TYR A 1 6.300 -1.943 -1.125 0.00 0.00 -0.195 N ATOM 12 H TYR A 1 6.295 -2.025 -2.119 0.00 0.00 +0.000 HD ATOM 13 C UNK A 0 7.330 -2.483 -0.421 0.00 0.00 +0.242 C ATOM 14 O UNK A 0 7.497 -2.478 0.793 0.00 0.00 -0.273 OA ATOM 15 C UNK A 0 8.339 -3.146 -1.299 0.00 0.00 +0.096 C ENDBRANCH 10 11 BRANCH 10 16 ATOM 16 C TYR A 1 4.812 -0.129 -1.449 0.00 0.00 +0.385 C ATOM 17 OXT TYR A 1 5.016 1.057 -1.068 0.00 0.00 -0.244 OA ATOM 18 O TYR A 1 4.338 -0.547 -2.546 0.00 0.00 -0.244 OA ENDBRANCH 10 16 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 1828 REMARK Name = DCSD002033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TYR A 1 0.190 -0.390 -1.003 0.00 0.00 +0.205 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 2.564 0.295 -1.314 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 2.357 1.500 -1.417 0.00 0.00 -0.225 OA ATOM 4 N TYR A 1 1.602 -0.673 -1.117 0.00 0.00 -0.159 N ATOM 5 H TYR A 1 1.903 -1.641 -1.048 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O UNK A 0 3.798 -0.289 -1.379 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C UNK A 0 4.900 0.603 -1.582 0.00 0.00 +0.237 C BRANCH 7 11 ATOM 8 C UNK A 0 8.534 -1.674 -1.717 0.00 0.00 +0.000 A ATOM 9 C UNK A 0 7.822 -1.426 -2.890 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 6.641 -0.686 -2.846 0.00 0.00 -0.001 A ATOM 11 C UNK A 0 6.171 -0.193 -1.629 0.00 0.00 +0.021 A ATOM 12 C UNK A 0 6.884 -0.441 -0.455 0.00 0.00 -0.001 A ATOM 13 C UNK A 0 8.065 -1.181 -0.499 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C TYR A 1 -0.468 -1.610 -1.662 0.00 0.00 +0.385 C ATOM 15 OXT TYR A 1 -1.108 -1.391 -2.728 0.00 0.00 -0.244 OA ATOM 16 O TYR A 1 -0.290 -2.700 -1.044 0.00 0.00 -0.244 OA ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 CB TYR A 1 -0.149 -0.141 0.468 0.00 0.00 +0.060 C BRANCH 17 18 ATOM 18 CG TYR A 1 -1.594 0.208 0.682 0.00 0.00 -0.020 A ATOM 19 CD2 TYR A 1 -2.527 -0.801 0.919 0.00 0.00 -0.001 A ATOM 20 CE2 TYR A 1 -3.869 -0.477 1.119 0.00 0.00 +0.042 A ATOM 21 CZ TYR A 1 -4.277 0.857 1.082 0.00 0.00 +0.196 A ATOM 22 CE1 TYR A 1 -3.344 1.866 0.846 0.00 0.00 +0.042 A ATOM 23 CD1 TYR A 1 -2.002 1.541 0.646 0.00 0.00 -0.001 A BRANCH 21 24 ATOM 24 OH TYR A 1 -5.587 1.174 1.279 0.00 0.00 -0.287 OA ATOM 25 HH TYR A 1 -6.108 0.369 1.430 0.00 0.00 +0.000 HD ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 1829 REMARK Name = DCSD002034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.568 -0.746 -3.581 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -0.703 0.321 -4.170 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -0.978 -1.017 -2.296 0.00 0.00 -0.161 N ATOM 4 H LIG 1 -0.806 -1.942 -1.923 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.644 -0.045 -1.447 0.00 0.00 +0.175 C ATOM 6 C LIG 1 -2.990 0.317 -2.076 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -1.870 -0.648 -0.057 0.00 0.00 +0.033 C BRANCH 5 8 ATOM 8 C LIG 1 -0.734 1.193 -1.226 0.00 0.00 +0.382 C ATOM 9 O LIG 1 0.510 0.964 -1.284 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -1.325 2.290 -1.019 0.00 0.00 -0.244 OA ENDBRANCH 5 8 ENDBRANCH 3 5 BRANCH 1 11 ATOM 11 O LIG 1 0.022 -1.857 -4.113 0.00 0.00 -0.428 OA BRANCH 11 12 ATOM 12 C LIG 1 0.503 -1.727 -5.456 0.00 0.00 +0.237 C BRANCH 12 16 ATOM 13 C LIG 1 2.258 -5.444 -6.683 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.901 -5.207 -6.903 0.00 0.00 -0.000 A ATOM 15 C LIG 1 0.331 -3.998 -6.504 0.00 0.00 -0.001 A ATOM 16 C LIG 1 1.117 -3.027 -5.885 0.00 0.00 +0.021 A ATOM 17 C LIG 1 2.474 -3.264 -5.665 0.00 0.00 -0.001 A ATOM 18 C LIG 1 3.044 -4.473 -6.064 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 1830 REMARK Name = DCSD002035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.239 -1.043 1.725 0.00 0.00 +0.056 C ENDROOT BRANCH 1 9 ATOM 2 C LIG 1 0.444 1.201 -2.011 0.00 0.00 +0.000 C ATOM 3 C LIG 1 1.192 0.555 -0.938 0.00 0.00 +0.001 C ATOM 4 C LIG 1 0.502 -0.033 0.050 0.00 0.00 +0.015 C ATOM 5 C LIG 1 -0.953 -0.029 0.057 0.00 0.00 +0.081 C ATOM 6 N LIG 1 -1.441 -0.628 1.062 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 -0.317 -1.060 1.776 0.00 0.00 +0.095 C ATOM 8 C LIG 1 -1.648 0.562 -0.925 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.876 -0.743 1.235 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -0.905 1.204 -2.005 0.00 0.00 +0.002 C ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 C LIG 1 3.051 -1.915 0.749 0.00 0.00 +0.175 C BRANCH 11 12 ATOM 12 C LIG 1 2.416 -3.284 0.539 0.00 0.00 +0.279 C ATOM 13 O LIG 1 1.717 -3.844 1.380 0.00 0.00 -0.270 OA ATOM 14 N LIG 1 2.732 -3.844 -0.681 0.00 0.00 -0.086 N ATOM 15 H LIG 1 2.385 -4.753 -0.969 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 3.332 -3.327 -1.315 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 N LIG 1 4.383 -2.172 1.299 0.00 0.00 -0.123 NA ATOM 18 H LIG 1 4.871 -2.978 0.980 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 4.827 -1.439 1.805 0.00 0.00 +0.000 HD ENDBRANCH 11 17 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 1831 REMARK Name = DCSD002036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -1.811 -0.115 -2.944 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -1.491 0.762 -3.740 0.00 0.00 -0.225 OA ATOM 3 N VAL A 1 -2.207 0.085 -1.640 0.00 0.00 -0.159 N ATOM 4 H VAL A 1 -2.447 -0.727 -1.083 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.827 -1.452 -3.227 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -1.435 -1.813 -4.556 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 -1.642 -6.079 -4.966 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -2.757 -5.294 -5.262 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -2.689 -3.908 -5.129 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 -1.507 -3.305 -4.700 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -0.392 -4.089 -4.403 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 -0.460 -5.476 -4.537 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA VAL A 1 -2.300 1.391 -1.022 0.00 0.00 +0.201 C BRANCH 13 14 ATOM 14 CB VAL A 1 -1.311 1.532 0.158 0.00 0.00 +0.031 C ATOM 15 CG2 VAL A 1 0.124 1.203 -0.270 0.00 0.00 +0.002 C ATOM 16 CG1 VAL A 1 -1.701 0.671 1.364 0.00 0.00 +0.002 C ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C VAL A 1 -3.764 1.769 -0.705 0.00 0.00 +0.384 C ATOM 18 OXT VAL A 1 -4.635 1.169 -1.400 0.00 0.00 -0.244 OA ATOM 19 O VAL A 1 -3.931 2.650 0.184 0.00 0.00 -0.244 OA ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 1832 REMARK Name = DCSD002037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.220 -6.105 5.809 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.900 -5.032 5.226 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -0.718 -4.796 3.873 0.00 0.00 -0.004 A ATOM 4 C LIG 1 0.132 -5.624 3.106 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.169 -5.152 1.659 0.00 0.00 +0.088 C ATOM 6 C LIG 1 -0.780 -3.963 1.702 0.00 0.00 -0.015 A ATOM 7 C LIG 1 -1.146 -3.118 0.667 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -2.032 -2.077 0.949 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -2.533 -1.891 2.248 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -2.156 -2.743 3.291 0.00 0.00 -0.000 A ATOM 11 C LIG 1 0.812 -6.685 3.681 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -1.277 -3.776 3.012 0.00 0.00 -0.004 A ATOM 13 C LIG 1 0.628 -6.923 5.045 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.281 -6.228 0.679 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.608 -6.606 0.999 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.184 -7.577 0.210 0.00 0.00 +0.405 C ATOM 17 O LIG 1 -1.588 -8.100 -0.730 0.00 0.00 -0.226 OA ATOM 18 N LIG 1 -3.492 -7.895 0.590 0.00 0.00 -0.235 N ATOM 19 C LIG 1 -4.151 -7.241 1.716 0.00 0.00 +0.119 C BRANCH 18 20 ATOM 20 C LIG 1 -4.277 -8.898 -0.115 0.00 0.00 +0.181 C BRANCH 20 21 ATOM 21 C LIG 1 -3.638 -10.301 -0.002 0.00 0.00 +0.029 C ATOM 22 C LIG 1 -4.536 -11.379 -0.620 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -3.292 -10.681 1.442 0.00 0.00 +0.002 C ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -4.625 -8.445 -1.550 0.00 0.00 +0.383 C ATOM 25 O LIG 1 -5.854 -8.229 -1.762 0.00 0.00 -0.244 OA ATOM 26 O LIG 1 -3.659 -8.368 -2.359 0.00 0.00 -0.244 OA ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 6 ENDMDL MODEL 1833 REMARK Name = DCSD002038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.434 -0.774 -2.725 0.00 0.00 +0.170 C ATOM 2 C LIG 1 -1.464 -1.461 -1.815 0.00 0.00 +0.031 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.159 -1.863 -3.808 0.00 0.00 +0.380 C ATOM 4 O LIG 1 -0.909 -1.823 -4.826 0.00 0.00 -0.244 OA ATOM 5 O LIG 1 0.775 -2.676 -3.547 0.00 0.00 -0.244 OA ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 N LIG 1 -1.048 0.412 -3.303 0.00 0.00 -0.123 NA ATOM 7 H LIG 1 -0.454 1.096 -3.725 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -2.038 0.414 -3.443 0.00 0.00 +0.000 HD ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 0.875 -0.415 -1.961 0.00 0.00 +0.027 C ATOM 10 C LIG 1 1.978 0.082 -2.910 0.00 0.00 +0.002 C ATOM 11 C LIG 1 0.677 0.620 -0.844 0.00 0.00 +0.002 C ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 1834 REMARK Name = DCSD002040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.804 -1.048 -0.918 0.00 0.00 +0.406 C ATOM 2 O LIG 1 -1.502 -1.034 0.274 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -2.207 0.085 -1.640 0.00 0.00 -0.235 N ATOM 4 C LIG 1 -2.557 0.012 -3.059 0.00 0.00 +0.119 C ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.779 -2.187 -1.680 0.00 0.00 -0.429 OA BRANCH 5 6 ATOM 6 C LIG 1 -1.375 -3.387 -1.009 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 -1.458 -6.645 -3.799 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.294 -5.893 -3.639 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.267 -4.833 -2.732 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -1.404 -4.527 -1.985 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -2.568 -5.279 -2.144 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -2.595 -6.339 -3.051 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 C LIG 1 -2.300 1.391 -1.022 0.00 0.00 +0.181 C BRANCH 13 14 ATOM 14 C LIG 1 -0.921 1.885 -0.530 0.00 0.00 +0.029 C ATOM 15 C LIG 1 -0.994 3.325 -0.007 0.00 0.00 +0.002 C ATOM 16 C LIG 1 0.166 1.780 -1.606 0.00 0.00 +0.002 C ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 -3.434 1.446 0.026 0.00 0.00 +0.383 C ATOM 18 O LIG 1 -4.405 2.201 -0.273 0.00 0.00 -0.244 OA ATOM 19 O LIG 1 -3.259 0.761 1.072 0.00 0.00 -0.244 OA ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 1835 REMARK Name = DCSD002041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.653 -3.777 -0.562 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.499 -4.293 0.489 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -3.500 -4.137 0.419 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -2.024 -4.986 1.583 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.848 -5.252 1.807 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -3.067 -5.338 2.393 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.721 -6.067 3.575 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -2.043 -7.372 3.161 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -4.015 -6.352 4.335 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -1.780 -5.208 4.418 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -2.228 -2.453 -1.097 0.00 0.00 +0.384 C ATOM 12 OXT LIG 1 -1.493 -1.444 -0.889 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -3.352 -2.516 -1.667 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -1.433 -4.828 -1.659 0.00 0.00 +0.034 C BRANCH 14 15 ATOM 15 C LIG 1 -0.501 -4.328 -2.771 0.00 0.00 +0.014 C BRANCH 15 16 ATOM 16 C LIG 1 -0.336 -5.354 -3.890 0.00 0.00 +0.114 C BRANCH 16 17 ATOM 17 C LIG 1 0.516 -4.925 -5.090 0.00 0.00 +0.365 C ATOM 18 O LIG 1 0.978 -3.752 -5.059 0.00 0.00 -0.246 OA ATOM 19 O LIG 1 0.639 -5.813 -5.982 0.00 0.00 -0.246 OA ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 1836 REMARK Name = DCSD002042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -1.369 -1.096 0.218 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N UNK 1 -2.062 -0.389 1.274 0.00 0.00 -0.120 NA ATOM 3 H UNK 1 -1.624 -0.316 2.174 0.00 0.00 +0.000 HD ATOM 4 H UNK 1 -2.854 0.179 1.035 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C UNK 1 -0.458 -2.218 0.757 0.00 0.00 +0.383 C ATOM 6 O UNK 1 0.783 -2.042 0.599 0.00 0.00 -0.244 OA ATOM 7 O UNK 1 -1.057 -3.177 1.324 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 -2.332 -1.495 -0.904 0.00 0.00 +0.088 C BRANCH 8 9 ATOM 9 S UNK 1 -1.493 -2.107 -2.402 0.00 0.00 -0.133 S BRANCH 9 10 ATOM 10 C UNK 1 -0.982 -0.512 -3.078 0.00 0.00 +0.084 C BRANCH 10 12 ATOM 11 C UNK 1 -0.622 -0.186 -5.531 0.00 0.00 -0.004 C ATOM 12 C UNK 1 -0.240 -0.709 -4.361 0.00 0.00 -0.015 C ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 6 ENDMDL MODEL 1837 REMARK Name = DCSD002043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.647 -0.307 -2.619 0.00 0.00 -0.159 N ATOM 2 H LIG 1 1.657 -0.264 -2.670 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.081 0.580 -3.375 0.00 0.00 +0.421 C ATOM 4 O LIG 1 -1.305 0.653 -3.421 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.044 -1.303 -1.750 0.00 0.00 +0.205 C ATOM 6 C LIG 1 1.143 -2.209 -1.180 0.00 0.00 +0.036 C BRANCH 5 7 ATOM 7 C LIG 1 -0.862 -2.276 -2.552 0.00 0.00 +0.385 C ATOM 8 O LIG 1 -1.815 -2.804 -1.910 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 -0.536 -2.444 -3.763 0.00 0.00 -0.244 OA ENDBRANCH 5 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.684 -0.597 -0.599 0.00 0.00 +0.213 C BRANCH 10 11 ATOM 11 O LIG 1 0.217 0.259 0.097 0.00 0.00 -0.218 OA ATOM 12 H LIG 1 0.541 0.906 -0.550 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O LIG 1 0.771 1.382 -4.080 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 0.153 2.364 -4.920 0.00 0.00 +0.138 C ATOM 15 C LIG 1 -0.712 1.645 -5.954 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.268 3.151 -5.605 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -0.696 3.285 -4.046 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 1838 REMARK Name = DCSD002044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.567 -2.612 -2.248 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.988 -2.826 -2.118 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 2.474 -2.408 -1.344 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.425 -3.541 -2.673 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.131 -1.197 -1.811 0.00 0.00 +0.029 C ATOM 6 C LIG 1 1.000 -0.084 -2.408 0.00 0.00 +0.002 C ATOM 7 C LIG 1 0.099 -1.073 -0.284 0.00 0.00 +0.002 C ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.083 -2.930 -3.658 0.00 0.00 +0.335 C ATOM 9 O LIG 1 0.849 -3.214 -4.573 0.00 0.00 -0.248 OA BRANCH 8 10 ATOM 10 O LIG 1 -1.273 -2.856 -3.767 0.00 0.00 -0.443 OA ATOM 11 C LIG 1 -1.811 -3.139 -5.063 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1839 REMARK Name = DCSD002045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.083 -2.930 -3.658 0.00 0.00 +0.334 C ATOM 2 O LIG 1 -1.093 -2.829 -3.993 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 1.098 -3.331 -4.474 0.00 0.00 -0.455 OA BRANCH 3 4 ATOM 4 C LIG 1 0.726 -3.651 -5.819 0.00 0.00 +0.136 C ATOM 5 C LIG 1 -0.277 -4.803 -5.785 0.00 0.00 +0.044 C ATOM 6 C LIG 1 1.995 -4.066 -6.561 0.00 0.00 +0.044 C ATOM 7 C LIG 1 0.109 -2.410 -6.461 0.00 0.00 +0.044 C ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 0.567 -2.612 -2.248 0.00 0.00 +0.190 C BRANCH 8 9 ATOM 9 N LIG 1 -0.492 -2.062 -1.438 0.00 0.00 -0.121 NA ATOM 10 H LIG 1 -0.390 -2.061 -0.438 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -1.208 -1.513 -1.881 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 1.244 -3.838 -1.598 0.00 0.00 +0.029 C ATOM 13 C LIG 1 0.244 -4.872 -1.070 0.00 0.00 +0.002 C ATOM 14 C LIG 1 2.200 -3.416 -0.478 0.00 0.00 +0.002 C ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1840 REMARK Name = DCSD002046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C UNK A 0 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 3 C UNK A 0 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 4 C UNK A 0 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 5 C UNK A 0 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 6 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C UNK A 0 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 8 C UNK A 0 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 9 C UNK A 0 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 11 C UNK A 0 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 12 C UNK A 0 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O UNK A 0 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N THR A 1 -3.170 -6.118 -1.307 0.00 0.00 -0.156 N ATOM 19 H THR A 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA THR A 1 -3.958 -6.792 -2.313 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C THR A 1 -3.416 -6.477 -3.723 0.00 0.00 +0.387 C ATOM 22 OXT THR A 1 -2.926 -7.473 -4.331 0.00 0.00 -0.244 OA ATOM 23 O THR A 1 -3.529 -5.284 -4.118 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB THR A 1 -5.458 -6.528 -2.117 0.00 0.00 +0.183 C ATOM 25 CG2 THR A 1 -6.031 -7.264 -0.909 0.00 0.00 +0.038 C BRANCH 24 26 ATOM 26 OG1 THR A 1 -5.680 -5.129 -1.950 0.00 0.00 -0.221 OA ATOM 27 HG1 THR A 1 -5.305 -4.696 -2.732 0.00 0.00 +0.000 HD ENDBRANCH 24 26 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 1841 REMARK Name = DCSD002047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 3 N TYR A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 4 H TYR A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 10 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 11 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 12 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 13 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 16 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 18 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA TYR A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C TYR A 1 -5.042 -9.404 1.114 0.00 0.00 +0.385 C ATOM 22 OXT TYR A 1 -4.828 -10.620 1.380 0.00 0.00 -0.244 OA ATOM 23 O TYR A 1 -5.846 -8.595 1.661 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB TYR A 1 -5.016 -8.125 -1.157 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 CG TYR A 1 -5.878 -9.082 -1.930 0.00 0.00 -0.020 A ATOM 26 CD2 TYR A 1 -7.189 -9.326 -1.521 0.00 0.00 -0.001 A ATOM 27 CE2 TYR A 1 -7.990 -10.214 -2.239 0.00 0.00 +0.042 A ATOM 28 CZ TYR A 1 -7.480 -10.858 -3.366 0.00 0.00 +0.196 A ATOM 29 CE1 TYR A 1 -6.169 -10.614 -3.775 0.00 0.00 +0.042 A ATOM 30 CD1 TYR A 1 -5.368 -9.726 -3.057 0.00 0.00 -0.001 A BRANCH 28 31 ATOM 31 OH TYR A 1 -8.262 -11.724 -4.067 0.00 0.00 -0.287 OA ATOM 32 HH TYR A 1 -9.141 -11.788 -3.662 0.00 0.00 +0.000 HD ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 8 ENDMDL MODEL 1842 REMARK Name = DCSD002048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.087 -1.713 -2.320 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.799 -1.601 -1.166 0.00 0.00 +0.001 C ATOM 3 C LIG 1 0.322 -1.023 -0.055 0.00 0.00 +0.015 C ATOM 4 C LIG 1 -1.042 -0.519 0.005 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -1.327 -0.005 1.128 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -0.150 -0.145 1.872 0.00 0.00 +0.095 C ATOM 7 C LIG 1 -1.863 -0.618 -1.051 0.00 0.00 +0.019 C ATOM 8 C LIG 1 0.876 -0.743 1.235 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -1.352 -1.246 -2.265 0.00 0.00 +0.002 C ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 2.239 -1.043 1.725 0.00 0.00 +0.058 C BRANCH 10 11 ATOM 11 C LIG 1 3.292 -0.294 0.902 0.00 0.00 +0.194 C BRANCH 11 12 ATOM 12 N LIG 1 4.571 -0.955 0.993 0.00 0.00 -0.121 NA ATOM 13 H LIG 1 4.599 -1.959 1.022 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 5.407 -0.423 0.821 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 3.381 1.164 1.330 0.00 0.00 +0.335 C ATOM 16 O LIG 1 4.407 1.661 1.782 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 2.203 1.827 1.150 0.00 0.00 -0.443 OA ATOM 18 C LIG 1 2.201 3.207 1.530 0.00 0.00 +0.256 C ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 8 10 TORSDOF 5 ENDMDL MODEL 1843 REMARK Name = DCSD002049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.990 3.606 0.648 0.00 0.00 +0.422 C ATOM 2 O LIG 1 1.417 4.279 -0.202 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 1.391 2.682 1.481 0.00 0.00 -0.156 N ATOM 4 H LIG 1 1.977 2.186 2.147 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 3.329 3.664 0.911 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 4.082 4.588 0.116 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 8.203 4.416 1.295 0.00 0.00 +0.000 A ATOM 8 C LIG 1 7.731 3.578 0.284 0.00 0.00 -0.000 A ATOM 9 C LIG 1 6.391 3.634 -0.099 0.00 0.00 -0.001 A ATOM 10 C LIG 1 5.523 4.528 0.529 0.00 0.00 +0.021 A ATOM 11 C LIG 1 5.995 5.366 1.539 0.00 0.00 -0.001 A ATOM 12 C LIG 1 7.335 5.310 1.922 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 C LIG 1 -0.019 2.378 1.460 0.00 0.00 +0.227 C BRANCH 13 14 ATOM 14 C LIG 1 -0.532 1.939 2.839 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -0.208 2.947 3.936 0.00 0.00 +0.038 C BRANCH 14 16 ATOM 16 O LIG 1 0.041 0.678 3.179 0.00 0.00 -0.221 OA ATOM 17 H LIG 1 -0.355 0.415 4.024 0.00 0.00 +0.000 HD ENDBRANCH 14 16 ENDBRANCH 13 14 BRANCH 13 18 ATOM 18 C LIG 1 -0.344 1.325 0.407 0.00 0.00 +0.340 C ATOM 19 O LIG 1 0.523 0.757 -0.251 0.00 0.00 -0.248 OA BRANCH 18 20 ATOM 20 O LIG 1 -1.683 1.099 0.297 0.00 0.00 -0.443 OA ATOM 21 C LIG 1 -2.071 0.117 -0.670 0.00 0.00 +0.256 C ENDBRANCH 18 20 ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 8 ENDMDL MODEL 1844 REMARK Name = DCSD002050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.087 -1.713 -2.320 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.799 -1.601 -1.166 0.00 0.00 +0.001 C ATOM 3 C LIG 1 0.322 -1.023 -0.055 0.00 0.00 +0.015 C ATOM 4 C LIG 1 -1.042 -0.519 0.005 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -1.327 -0.005 1.128 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -0.150 -0.145 1.872 0.00 0.00 +0.095 C ATOM 7 C LIG 1 -1.863 -0.618 -1.051 0.00 0.00 +0.019 C ATOM 8 C LIG 1 0.876 -0.743 1.235 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -1.352 -1.246 -2.265 0.00 0.00 +0.002 C ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 2.239 -1.043 1.725 0.00 0.00 +0.058 C BRANCH 10 11 ATOM 11 C LIG 1 3.292 -0.294 0.902 0.00 0.00 +0.194 C BRANCH 11 12 ATOM 12 N LIG 1 4.571 -0.955 0.993 0.00 0.00 -0.121 NA ATOM 13 H LIG 1 4.599 -1.959 1.022 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 5.407 -0.423 0.821 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 3.381 1.164 1.330 0.00 0.00 +0.335 C ATOM 16 O LIG 1 4.407 1.661 1.782 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 2.203 1.827 1.150 0.00 0.00 -0.443 OA ATOM 18 C LIG 1 2.201 3.207 1.530 0.00 0.00 +0.256 C ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 8 10 TORSDOF 5 ENDMDL MODEL 1845 REMARK Name = DCSD002051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 3.418 -1.191 2.446 0.00 0.00 +0.205 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 4.025 -3.124 0.998 0.00 0.00 +0.422 C ATOM 3 O LIG 1 3.626 -4.004 1.753 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 3.968 -1.768 1.241 0.00 0.00 -0.159 N ATOM 5 H LIG 1 4.334 -1.138 0.533 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O LIG 1 4.599 -3.364 -0.226 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C LIG 1 4.723 -4.722 -0.610 0.00 0.00 +0.219 C BRANCH 7 12 ATOM 8 C LIG 1 4.906 -2.312 -5.137 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.627 -2.359 -4.573 0.00 0.00 -0.000 A ATOM 10 C LIG 1 3.403 -3.238 -3.525 0.00 0.00 -0.004 A ATOM 11 C LIG 1 4.445 -4.061 -3.041 0.00 0.00 -0.015 A ATOM 12 C LIG 1 3.944 -4.936 -1.901 0.00 0.00 +0.088 C ATOM 13 C LIG 1 2.492 -4.492 -1.792 0.00 0.00 -0.015 A ATOM 14 C LIG 1 1.517 -4.948 -0.919 0.00 0.00 -0.004 A ATOM 15 C LIG 1 0.239 -4.395 -1.012 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -0.049 -3.407 -1.969 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.936 -2.954 -2.852 0.00 0.00 -0.000 A ATOM 18 C LIG 1 5.712 -4.021 -3.601 0.00 0.00 -0.004 A ATOM 19 C LIG 1 2.205 -3.502 -2.759 0.00 0.00 -0.004 A ATOM 20 C LIG 1 5.937 -3.136 -4.657 0.00 0.00 -0.000 A ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 4.496 -1.141 3.544 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 4.255 -1.874 4.547 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 5.488 -0.391 3.325 0.00 0.00 -0.244 OA ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 2.781 0.174 2.161 0.00 0.00 +0.061 C BRANCH 24 25 ATOM 25 C LIG 1 1.733 0.115 1.119 0.00 0.00 -0.001 C ATOM 26 C LIG 1 1.917 0.331 -0.294 0.00 0.00 +0.014 C ATOM 27 C LIG 1 0.596 0.168 -0.920 0.00 0.00 +0.070 C ATOM 28 N LIG 1 -0.269 -0.106 -0.030 0.00 0.00 -0.243 N ATOM 29 C LIG 1 -1.804 -0.365 -0.216 0.00 0.00 +0.421 C ATOM 30 O LIG 1 -2.277 -0.307 -1.339 0.00 0.00 -0.223 OA ATOM 31 C LIG 1 0.466 0.315 -2.250 0.00 0.00 +0.018 C ATOM 32 C LIG 1 1.650 0.635 -3.044 0.00 0.00 +0.002 C ATOM 33 C LIG 1 2.856 0.782 -2.461 0.00 0.00 +0.000 C ATOM 34 C LIG 1 3.005 0.625 -1.022 0.00 0.00 +0.001 C ATOM 35 C LIG 1 0.416 -0.142 1.227 0.00 0.00 +0.082 C BRANCH 29 36 ATOM 36 O LIG 1 -2.461 -0.636 0.944 0.00 0.00 -0.440 OA BRANCH 36 37 ATOM 37 C LIG 1 -3.865 -0.878 0.809 0.00 0.00 +0.138 C ATOM 38 C LIG 1 -4.520 0.370 0.221 0.00 0.00 +0.044 C ATOM 39 C LIG 1 -4.417 -1.169 2.204 0.00 0.00 +0.044 C ATOM 40 C LIG 1 -4.065 -2.083 -0.109 0.00 0.00 +0.044 C ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 9 ENDMDL MODEL 1846 REMARK Name = DCSD002052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TRP A 1 -5.313 1.233 5.528 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N TRP A 1 -5.482 2.240 6.608 0.00 0.00 -0.159 N ATOM 3 H TRP A 1 -6.151 2.968 6.487 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -4.756 2.201 7.753 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -3.898 1.380 8.060 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -5.140 3.252 8.538 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 -4.471 3.368 9.798 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 -4.744 2.104 10.613 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 -5.035 4.597 10.508 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -2.974 3.536 9.540 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C TRP A 1 -6.733 1.081 4.964 0.00 0.00 +0.385 C ATOM 12 OXT TRP A 1 -7.279 -0.046 5.125 0.00 0.00 -0.244 OA ATOM 13 O TRP A 1 -7.185 2.116 4.395 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB TRP A 1 -4.234 1.708 4.538 0.00 0.00 +0.061 C BRANCH 14 23 ATOM 15 CZ3 TRP A 1 -1.867 -2.309 4.321 0.00 0.00 +0.000 A ATOM 16 CE3 TRP A 1 -2.523 -1.101 4.583 0.00 0.00 +0.001 A ATOM 17 CD2 TRP A 1 -3.213 -0.453 3.539 0.00 0.00 +0.015 A ATOM 18 CE2 TRP A 1 -3.219 -1.040 2.272 0.00 0.00 +0.081 A ATOM 19 NE1 TRP A 1 -3.953 -0.217 1.448 0.00 0.00 -0.244 N ATOM 20 HE1 TRP A 1 -4.128 -0.389 0.467 0.00 0.00 +0.000 HD ATOM 21 CD1 TRP A 1 -4.409 0.868 2.148 0.00 0.00 +0.095 A ATOM 22 CZ2 TRP A 1 -2.567 -2.247 1.995 0.00 0.00 +0.019 A ATOM 23 CG TRP A 1 -3.967 0.750 3.446 0.00 0.00 +0.001 A ATOM 24 CH2 TRP A 1 -1.890 -2.872 3.046 0.00 0.00 +0.002 A ENDBRANCH 14 23 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 1847 REMARK Name = DCSD002054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.365 -0.061 -4.222 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.554 -0.667 -5.299 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 -0.067 -1.672 -5.894 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -1.668 -0.100 -5.473 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 0.760 1.276 -4.602 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 1.110 1.897 -3.895 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 0.872 1.489 -5.577 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.260 -0.070 -2.820 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 C LIG 1 -0.645 -1.482 -2.356 0.00 0.00 +0.002 C BRANCH 9 10 ATOM 10 C LIG 1 -1.253 -1.517 -0.941 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.661 -2.949 -0.587 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.294 -0.976 0.120 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1848 REMARK Name = DCSD002055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -5.718 0.925 -4.131 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -5.902 -0.574 -3.832 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 -5.183 -1.372 -4.494 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -6.762 -0.826 -2.939 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -6.932 1.467 -4.698 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 -7.074 2.461 -4.677 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -7.504 0.876 -5.274 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -5.271 1.734 -2.908 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 C LIG 1 -3.953 1.222 -2.312 0.00 0.00 +0.002 C BRANCH 9 10 ATOM 10 C LIG 1 -3.569 2.013 -1.059 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 -2.249 1.557 -0.432 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 -1.829 2.395 0.776 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -0.521 1.895 1.370 0.00 0.00 +0.000 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 7 ENDMDL MODEL 1849 REMARK Name = DCSD002056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.327 -0.036 -1.046 0.00 0.00 +0.026 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.600 -0.888 -1.145 0.00 0.00 +0.032 C BRANCH 2 3 ATOM 3 CA LIG 1 -2.730 -0.359 -0.252 0.00 0.00 +0.194 C BRANCH 3 4 ATOM 4 C LIG 1 -2.340 -0.277 1.236 0.00 0.00 +0.382 C ATOM 5 OXT LIG 1 -2.404 0.887 1.728 0.00 0.00 -0.244 OA ATOM 6 O LIG 1 -2.013 -1.362 1.792 0.00 0.00 -0.244 OA ENDBRANCH 3 4 BRANCH 3 7 ATOM 7 N LIG 1 -3.928 -1.153 -0.405 0.00 0.00 -0.121 NA ATOM 8 H1 LIG 1 -4.617 -1.135 0.326 0.00 0.00 +0.000 HD ATOM 9 H2 LIG 1 -4.142 -1.537 -1.307 0.00 0.00 +0.000 HD ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 0.816 -0.594 -1.890 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 0.493 -0.638 -3.289 0.00 0.00 -0.186 N ATOM 12 H LIG 1 0.056 -1.483 -3.655 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 0.744 0.408 -4.173 0.00 0.00 +0.359 C ATOM 14 O LIG 1 1.265 1.479 -3.867 0.00 0.00 -0.247 OA ATOM 15 N LIG 1 0.339 0.113 -5.462 0.00 0.00 -0.068 N ATOM 16 H LIG 1 0.457 0.782 -6.216 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 -0.090 -0.776 -5.696 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 1850 REMARK Name = DCSD002057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CD ARG A 1 0.816 -0.594 -1.890 0.00 0.00 +0.221 C ENDROOT BRANCH 1 2 ATOM 2 NE ARG A 1 0.493 -0.638 -3.289 0.00 0.00 -0.086 N ATOM 3 HE ARG A 1 -0.424 -0.315 -3.629 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 CZ ARG A 1 1.384 -1.113 -4.272 0.00 0.00 +0.535 C ATOM 5 NH2 ARG A 1 2.646 -1.569 -3.907 0.00 0.00 +0.135 N ATOM 6 HH21 ARG A 1 2.946 -1.568 -2.935 0.00 0.00 +0.000 HD ATOM 7 HH22 ARG A 1 3.303 -1.916 -4.602 0.00 0.00 +0.000 HD BRANCH 4 8 ATOM 8 NH1 ARG A 1 1.017 -1.134 -5.614 0.00 0.00 +0.135 N ATOM 9 HH11 ARG A 1 1.645 -1.474 -6.338 0.00 0.00 +0.000 HD ATOM 10 HH12 ARG A 1 0.100 -0.808 -5.910 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 CG ARG A 1 -0.327 -0.036 -1.046 0.00 0.00 +0.049 C BRANCH 11 12 ATOM 12 CB ARG A 1 -1.600 -0.888 -1.145 0.00 0.00 +0.034 C BRANCH 12 13 ATOM 13 CA ARG A 1 -2.730 -0.359 -0.252 0.00 0.00 +0.194 C BRANCH 13 14 ATOM 14 C ARG A 1 -2.340 -0.277 1.236 0.00 0.00 +0.382 C ATOM 15 OXT ARG A 1 -2.404 0.887 1.728 0.00 0.00 -0.244 OA ATOM 16 O ARG A 1 -2.013 -1.362 1.792 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 N ARG A 1 -3.928 -1.153 -0.405 0.00 0.00 -0.121 NA ATOM 18 H1 ARG A 1 -4.617 -1.135 0.326 0.00 0.00 +0.000 HD ATOM 19 H2 ARG A 1 -4.142 -1.537 -1.307 0.00 0.00 +0.000 HD ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 8 ENDMDL MODEL 1851 REMARK Name = DCSD002058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.919 2.815 -2.917 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.417 3.913 -2.126 0.00 0.00 -0.132 NA ATOM 3 H LIG 1 -0.291 3.782 -1.138 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -0.014 4.705 -2.596 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.478 3.310 -4.258 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 C LIG 1 -1.924 2.212 -5.230 0.00 0.00 +0.366 C ATOM 7 O LIG 1 -2.892 2.513 -5.984 0.00 0.00 -0.246 OA ATOM 8 O LIG 1 -1.255 1.143 -5.168 0.00 0.00 -0.246 OA ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 -1.951 1.982 -2.135 0.00 0.00 +0.020 C BRANCH 9 10 ATOM 10 C LIG 1 -1.446 1.418 -0.789 0.00 0.00 +0.002 C ATOM 11 C LIG 1 -2.581 0.662 -0.091 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.240 0.494 -0.955 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1852 REMARK Name = DCSD002059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -1.474 0.074 -1.574 0.00 0.00 +0.047 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 -0.036 0.232 -1.071 0.00 0.00 +0.006 C BRANCH 2 3 ATOM 3 C UNK 1 0.921 -0.698 -1.828 0.00 0.00 +0.031 C BRANCH 3 4 ATOM 4 C UNK 1 2.381 -0.525 -1.393 0.00 0.00 +0.194 C BRANCH 4 5 ATOM 5 C UNK 1 2.900 0.913 -1.575 0.00 0.00 +0.382 C ATOM 6 O UNK 1 3.298 1.505 -0.533 0.00 0.00 -0.244 OA ATOM 7 O UNK 1 2.856 1.336 -2.767 0.00 0.00 -0.244 OA ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 N UNK 1 3.242 -1.454 -2.089 0.00 0.00 -0.121 NA ATOM 9 H UNK 1 4.222 -1.247 -2.158 0.00 0.00 +0.000 HD ATOM 10 H UNK 1 2.891 -2.369 -2.307 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK 1 -2.462 0.943 -0.802 0.00 0.00 +0.220 C BRANCH 11 12 ATOM 12 N UNK 1 -2.169 2.345 -0.914 0.00 0.00 -0.086 N ATOM 13 H UNK 1 -1.366 2.673 -1.471 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C UNK 1 -2.939 3.347 -0.290 0.00 0.00 +0.535 C ATOM 15 N UNK 1 -4.043 2.998 0.481 0.00 0.00 +0.135 N ATOM 16 H UNK 1 -4.312 2.025 0.606 0.00 0.00 +0.000 HD ATOM 17 H UNK 1 -4.610 3.707 0.940 0.00 0.00 +0.000 HD BRANCH 14 18 ATOM 18 N UNK 1 -2.609 4.691 -0.433 0.00 0.00 +0.135 N ATOM 19 H UNK 1 -3.151 5.428 0.011 0.00 0.00 +0.000 HD ATOM 20 H UNK 1 -1.806 4.975 -0.989 0.00 0.00 +0.000 HD ENDBRANCH 14 18 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 9 ENDMDL MODEL 1853 REMARK Name = DCSD002060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 0.219 -11.249 0.910 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.075 -10.653 2.167 0.00 0.00 -0.000 A ATOM 4 C LIG 1 0.250 -9.283 2.269 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.563 -8.511 1.128 0.00 0.00 -0.015 A ATOM 6 C LIG 1 0.712 -7.043 1.504 0.00 0.00 +0.088 C ATOM 7 C LIG 1 0.428 -7.082 2.999 0.00 0.00 -0.015 A ATOM 8 C LIG 1 0.423 -6.029 3.901 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.144 -6.310 5.239 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -0.121 -7.625 5.658 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.110 -8.685 4.746 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.712 -9.097 -0.118 0.00 0.00 -0.004 A ATOM 13 C LIG 1 0.168 -8.406 3.418 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.535 -10.478 -0.221 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 17 O LIG 1 -2.395 -4.892 -0.328 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.814 -6.342 0.797 0.00 0.00 -0.159 N ATOM 19 H LIG 1 -3.837 -7.133 1.434 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA LIG 1 -5.072 -5.809 0.328 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LIG 1 -6.138 -5.920 1.433 0.00 0.00 +0.384 C ATOM 22 OXT LIG 1 -7.329 -5.964 1.007 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.716 -5.947 2.623 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.494 -6.476 -0.988 0.00 0.00 +0.033 C BRANCH 24 25 ATOM 25 C LIG 1 -5.724 -7.987 -0.834 0.00 0.00 +0.002 C BRANCH 25 26 ATOM 26 C LIG 1 -6.171 -8.673 -2.139 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -6.318 -10.179 -1.908 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -7.484 -8.104 -2.678 0.00 0.00 +0.000 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 1854 REMARK Name = DCSD002061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.174 0.532 -1.159 0.00 0.00 +0.203 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.132 -0.657 -1.923 0.00 0.00 -0.159 N ATOM 3 H LIG 1 0.061 -1.557 -1.459 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.514 -0.637 -3.247 0.00 0.00 +0.421 C ATOM 5 O LIG 1 0.644 0.366 -3.941 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.731 -1.915 -3.682 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.137 -2.049 -5.048 0.00 0.00 +0.138 C ATOM 8 C LIG 1 0.037 -1.475 -5.941 0.00 0.00 +0.044 C ATOM 9 C LIG 1 1.331 -3.538 -5.326 0.00 0.00 +0.044 C ATOM 10 C LIG 1 2.448 -1.290 -5.243 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 0.283 0.431 0.309 0.00 0.00 +0.384 C ATOM 12 OXT LIG 1 -0.330 1.174 1.127 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 1.243 -0.363 0.525 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -1.640 0.942 -1.359 0.00 0.00 +0.054 C BRANCH 14 15 ATOM 15 C LIG 1 -2.640 -0.006 -0.689 0.00 0.00 +0.112 C BRANCH 15 16 ATOM 16 N LIG 1 -4.005 0.453 -0.928 0.00 0.00 -0.131 NA ATOM 17 H LIG 1 -4.220 0.844 -1.821 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -4.713 0.180 -0.281 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 1855 REMARK Name = DCSD002062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N THR A 1 -2.544 1.995 -0.963 0.00 0.00 -0.156 N ATOM 2 H THR A 1 -2.430 1.154 -1.517 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -3.361 2.991 -1.450 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -3.598 4.061 -0.899 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA THR A 1 -1.839 2.083 0.299 0.00 0.00 +0.231 C BRANCH 5 6 ATOM 6 C THR A 1 -0.513 2.852 0.124 0.00 0.00 +0.387 C ATOM 7 OXT THR A 1 -0.466 3.961 0.733 0.00 0.00 -0.244 OA ATOM 8 O THR A 1 0.372 2.298 -0.585 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB THR A 1 -1.710 0.704 0.965 0.00 0.00 +0.183 C ATOM 10 CG2 THR A 1 -3.035 0.197 1.527 0.00 0.00 +0.038 C BRANCH 9 11 ATOM 11 OG1 THR A 1 -1.223 -0.242 0.014 0.00 0.00 -0.221 OA ATOM 12 HG1 THR A 1 -0.385 0.112 -0.321 0.00 0.00 +0.000 HD ENDBRANCH 9 11 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O UNK A 0 -3.877 2.610 -2.657 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C UNK A 0 -4.751 3.552 -3.288 0.00 0.00 +0.138 C ATOM 15 C UNK A 0 -5.947 3.797 -2.369 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 -5.207 2.942 -4.612 0.00 0.00 +0.044 C ATOM 17 C UNK A 0 -3.977 4.846 -3.531 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 1856 REMARK Name = DCSD002063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 2.435 -0.060 -2.028 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 2.099 0.789 -2.848 0.00 0.00 -0.225 OA ATOM 3 N SER A 1 1.603 -0.671 -1.115 0.00 0.00 -0.156 N ATOM 4 H SER A 1 2.005 -1.361 -0.487 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 3.706 -0.541 -1.887 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 4.685 0.008 -2.777 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 8.490 -1.797 -1.961 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 7.630 -2.374 -2.896 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 6.393 -1.786 -3.161 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 6.016 -0.623 -2.491 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 6.875 -0.046 -1.556 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 8.112 -0.633 -1.291 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA SER A 1 0.191 -0.387 -1.000 0.00 0.00 +0.234 C BRANCH 13 14 ATOM 14 C SER A 1 -0.278 -0.445 0.466 0.00 0.00 +0.387 C ATOM 15 OXT SER A 1 -1.503 -0.684 0.653 0.00 0.00 -0.244 OA ATOM 16 O SER A 1 0.631 -0.227 1.319 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB SER A 1 -0.601 -1.244 -1.985 0.00 0.00 +0.215 C BRANCH 17 18 ATOM 18 OG SER A 1 -0.525 -2.624 -1.646 0.00 0.00 -0.218 OA ATOM 19 H SER A 1 -0.898 -2.712 -0.754 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 1857 REMARK Name = DCSD002064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.919 0.640 -3.918 0.00 0.00 +0.223 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.375 2.004 -3.826 0.00 0.00 -0.118 NA ATOM 3 H1 LIG 1 1.771 2.442 -4.641 0.00 0.00 +0.000 HD ATOM 4 H2 LIG 1 1.110 2.555 -3.027 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.797 -0.015 -2.549 0.00 0.00 +0.337 C ATOM 6 O LIG 1 1.141 0.547 -1.514 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 0.280 -1.273 -2.624 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 0.141 -1.964 -1.378 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 1.821 -0.174 -4.839 0.00 0.00 +0.212 C BRANCH 9 10 ATOM 10 O LIG 1 1.098 -1.269 -5.391 0.00 0.00 -0.218 OA ATOM 11 H LIG 1 1.716 -1.749 -5.965 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1858 REMARK Name = DCSD002066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA SER A 1 -0.442 -0.700 -2.004 0.00 0.00 +0.209 C ENDROOT BRANCH 1 2 ATOM 2 C SER A 1 -0.150 -0.461 -3.497 0.00 0.00 +0.383 C ATOM 3 OXT SER A 1 -1.122 -0.073 -4.203 0.00 0.00 -0.244 OA ATOM 4 O SER A 1 1.043 -0.699 -3.846 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N SER A 1 -0.304 -2.098 -1.656 0.00 0.00 -0.205 NA ATOM 6 H SER A 1 -0.503 -2.227 -0.661 0.00 0.00 +0.000 HD ATOM 7 C ACE A 0 -1.220 -2.930 -2.430 0.00 0.00 +0.108 C ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB SER A 1 0.347 0.167 -1.025 0.00 0.00 +0.211 C BRANCH 8 9 ATOM 9 OG SER A 1 0.110 1.551 -1.254 0.00 0.00 -0.218 OA ATOM 10 H SER A 1 -0.842 1.694 -1.131 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1859 REMARK Name = DCSD002067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -0.442 -0.700 -2.004 0.00 0.00 +0.224 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 -0.347 -2.221 -1.778 0.00 0.00 +0.384 C ATOM 3 O UNK 1 0.146 -2.897 -2.723 0.00 0.00 -0.244 OA ATOM 4 O UNK 1 -0.795 -2.618 -0.663 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N UNK 1 -1.818 -0.260 -2.062 0.00 0.00 -0.118 NA ATOM 6 H UNK 1 -2.019 0.716 -1.938 0.00 0.00 +0.000 HD ATOM 7 H UNK 1 -2.512 -0.889 -2.422 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 0.347 0.167 -1.025 0.00 0.00 +0.173 C BRANCH 8 9 ATOM 9 O UNK 1 1.735 -0.149 -1.058 0.00 0.00 -0.349 OA ATOM 10 C UNK 1 2.463 0.607 -0.102 0.00 0.00 +0.174 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1860 REMARK Name = DCSD002069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA SER A 1 1.584 1.000 1.118 0.00 0.00 +0.158 C ENDROOT BRANCH 1 2 ATOM 2 N SER A 1 0.657 1.962 1.677 0.00 0.00 -0.127 NA ATOM 3 H1 SER A 1 -0.129 1.625 2.200 0.00 0.00 +0.000 HD ATOM 4 H2 SER A 1 0.925 2.928 1.705 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C SER A 1 0.830 -0.251 0.669 0.00 0.00 +0.204 C BRANCH 5 6 ATOM 6 O SER A 1 0.153 -0.819 1.784 0.00 0.00 -0.219 OA ATOM 7 H SER A 1 -0.310 -1.606 1.456 0.00 0.00 +0.000 HD ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB SER A 1 2.355 1.622 -0.045 0.00 0.00 +0.204 C BRANCH 8 9 ATOM 9 OG SER A 1 3.293 0.678 -0.548 0.00 0.00 -0.219 OA ATOM 10 H SER A 1 3.758 1.112 -1.281 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1861 REMARK Name = DCSD002070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -0.442 -0.700 -2.004 0.00 0.00 +0.238 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 -0.347 -2.221 -1.778 0.00 0.00 +0.386 C ATOM 3 O UNK 1 0.146 -2.897 -2.723 0.00 0.00 -0.244 OA ATOM 4 O UNK 1 -0.795 -2.618 -0.663 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N UNK 1 -1.818 -0.260 -2.062 0.00 0.00 -0.117 NA ATOM 6 H UNK 1 -2.019 0.716 -1.938 0.00 0.00 +0.000 HD ATOM 7 H UNK 1 -2.512 -0.889 -2.422 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 0.347 0.167 -1.025 0.00 0.00 +0.239 C BRANCH 8 9 ATOM 9 O UNK 1 1.735 -0.149 -1.058 0.00 0.00 -0.446 OA BRANCH 9 10 ATOM 10 C UNK 1 2.529 0.576 -0.214 0.00 0.00 +0.318 C ATOM 11 O UNK 1 2.155 1.454 0.551 0.00 0.00 -0.250 OA ATOM 12 C UNK 1 3.955 0.138 -0.356 0.00 0.00 +0.121 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1862 REMARK Name = DCSD002071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.567 -2.612 -2.248 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.988 -2.826 -2.118 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 2.474 -2.408 -1.344 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.425 -3.541 -2.673 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.131 -1.197 -1.811 0.00 0.00 +0.029 C ATOM 6 C LIG 1 1.000 -0.084 -2.408 0.00 0.00 +0.002 C ATOM 7 C LIG 1 0.099 -1.073 -0.284 0.00 0.00 +0.002 C ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.083 -2.930 -3.658 0.00 0.00 +0.335 C ATOM 9 O LIG 1 0.849 -3.214 -4.573 0.00 0.00 -0.248 OA BRANCH 8 10 ATOM 10 O LIG 1 -1.273 -2.856 -3.767 0.00 0.00 -0.443 OA ATOM 11 C LIG 1 -1.811 -3.139 -5.063 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1863 REMARK Name = DCSD002072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.826 4.367 -2.527 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -1.099 2.953 -2.000 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -2.329 2.345 -1.342 0.00 0.00 +0.176 C ATOM 4 O LIG 1 -2.783 3.085 -0.357 0.00 0.00 -0.218 OA ATOM 5 C LIG 1 -1.820 0.901 -0.877 0.00 0.00 +0.029 C ATOM 6 C LIG 1 -0.629 0.524 -1.949 0.00 0.00 +0.012 C ATOM 7 C LIG 1 0.607 -0.308 -1.445 0.00 0.00 +0.010 C ATOM 8 C LIG 1 1.288 0.148 -0.013 0.00 0.00 +0.013 C ATOM 9 C LIG 1 2.135 -0.981 0.730 0.00 0.00 +0.011 C ATOM 10 C LIG 1 1.399 -2.434 0.688 0.00 0.00 -0.047 C ATOM 11 C LIG 1 1.117 -3.022 1.972 0.00 0.00 +0.054 C ATOM 12 C LIG 1 1.332 -2.635 3.337 0.00 0.00 +0.156 C ATOM 13 O LIG 1 0.509 -2.943 4.224 0.00 0.00 -0.223 OA ATOM 14 C LIG 1 1.976 -1.360 3.345 0.00 0.00 +0.034 C ATOM 15 C LIG 1 0.595 -2.619 -0.312 0.00 0.00 -0.035 C ATOM 16 C LIG 1 2.305 -0.688 2.190 0.00 0.00 +0.006 C ATOM 17 C LIG 1 3.523 -1.150 0.032 0.00 0.00 +0.004 C ATOM 18 C LIG 1 0.146 0.614 0.785 0.00 0.00 -0.004 C ATOM 19 C LIG 1 0.236 -1.723 -1.265 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -1.123 0.921 0.423 0.00 0.00 +0.002 C ATOM 21 C LIG 1 -2.933 -0.193 -0.885 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -0.241 1.886 -2.337 0.00 0.00 -0.001 C ENDROOT BRANCH 3 23 ATOM 23 C LIG 1 -3.386 2.312 -2.418 0.00 0.00 +0.178 C ATOM 24 O LIG 1 -3.214 2.202 -3.619 0.00 0.00 -0.293 OA ATOM 25 C LIG 1 -4.872 2.428 -2.071 0.00 0.00 +0.075 C ENDBRANCH 3 23 TORSDOF 1 ENDMDL MODEL 1864 REMARK Name = DCSD002073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.337 3.320 -1.848 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -0.070 2.619 -1.345 0.00 0.00 +0.035 C ATOM 3 C LIG 1 1.357 2.620 -1.872 0.00 0.00 +0.176 C ATOM 4 O LIG 1 1.916 3.806 -1.793 0.00 0.00 -0.218 OA ATOM 5 C LIG 1 2.076 1.512 -0.973 0.00 0.00 +0.029 C ATOM 6 C LIG 1 1.253 1.550 0.457 0.00 0.00 +0.012 C ATOM 7 C LIG 1 1.136 0.195 1.246 0.00 0.00 +0.014 C ATOM 8 C LIG 1 0.751 -1.065 0.369 0.00 0.00 -0.000 C ATOM 9 C LIG 1 -0.139 -2.217 0.878 0.00 0.00 +0.015 C ATOM 10 C LIG 1 -1.155 -1.743 2.079 0.00 0.00 -0.045 C ATOM 11 C LIG 1 -2.550 -2.024 1.840 0.00 0.00 +0.065 C ATOM 12 C LIG 1 -3.299 -2.554 0.740 0.00 0.00 +0.173 C ATOM 13 C LIG 1 -2.410 -2.888 -0.321 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -0.840 -0.625 2.660 0.00 0.00 -0.035 C ATOM 15 C LIG 1 -1.052 -2.710 -0.199 0.00 0.00 +0.007 C ATOM 16 C LIG 1 0.765 -3.345 1.449 0.00 0.00 +0.004 C ATOM 17 C LIG 1 1.288 -0.979 -0.940 0.00 0.00 +0.000 C ATOM 18 C LIG 1 0.142 0.247 2.321 0.00 0.00 +0.021 C ATOM 19 C LIG 1 1.858 0.132 -1.470 0.00 0.00 +0.003 C ATOM 20 C LIG 1 3.595 1.774 -0.730 0.00 0.00 +0.003 C ATOM 21 C LIG 1 -0.032 2.049 -0.054 0.00 0.00 -0.001 C ENDROOT BRANCH 3 22 ATOM 22 C LIG 1 1.259 2.274 -3.337 0.00 0.00 +0.178 C ATOM 23 O LIG 1 0.248 2.034 -3.973 0.00 0.00 -0.293 OA ATOM 24 C LIG 1 2.510 2.180 -4.213 0.00 0.00 +0.075 C ENDBRANCH 3 22 BRANCH 12 25 ATOM 25 O LIG 1 -4.617 -2.264 0.525 0.00 0.00 -0.452 OA BRANCH 25 26 ATOM 26 C LIG 1 -5.388 -2.393 1.637 0.00 0.00 +0.317 C ATOM 27 O LIG 1 -5.121 -2.717 2.779 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 -6.863 -2.085 1.417 0.00 0.00 +0.121 C ENDBRANCH 25 26 ENDBRANCH 12 25 TORSDOF 3 ENDMDL MODEL 1865 REMARK Name = DCSD002074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.191 3.594 0.762 0.00 0.00 +0.177 C ATOM 2 O LIG 1 0.626 3.849 1.756 0.00 0.00 -0.218 OA ATOM 3 C LIG 1 -1.190 2.367 1.016 0.00 0.00 +0.033 C ATOM 4 C LIG 1 -1.320 1.643 -0.492 0.00 0.00 +0.016 C ATOM 5 C LIG 1 -1.510 0.078 -0.501 0.00 0.00 +0.029 C ATOM 6 C LIG 1 -0.601 -0.714 0.541 0.00 0.00 -0.050 C ATOM 7 C LIG 1 -0.125 -2.166 0.282 0.00 0.00 +0.030 C ATOM 8 C LIG 1 0.129 -2.496 -1.304 0.00 0.00 -0.038 C ATOM 9 C LIG 1 -0.553 -1.625 -2.183 0.00 0.00 +0.022 C ATOM 10 C LIG 1 1.317 -2.942 -1.642 0.00 0.00 +0.029 C ATOM 11 C LIG 1 2.585 -3.190 -0.976 0.00 0.00 +0.172 C ATOM 12 O LIG 1 3.602 -3.603 -1.503 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 2.423 -2.857 0.422 0.00 0.00 +0.070 C ATOM 14 C LIG 1 1.216 -2.412 0.907 0.00 0.00 +0.016 C ATOM 15 C LIG 1 -1.205 -3.159 0.801 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -0.354 -0.011 1.609 0.00 0.00 -0.035 C ATOM 17 C LIG 1 -1.246 -0.522 -1.808 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -0.043 2.091 -1.084 0.00 0.00 -0.001 C ATOM 19 C LIG 1 -0.607 1.298 1.857 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -2.604 2.779 1.526 0.00 0.00 +0.003 C ATOM 21 C LIG 1 0.544 3.114 -0.414 0.00 0.00 +0.037 C ENDROOT BRANCH 1 23 ATOM 22 C LIG 1 -1.373 5.176 -0.996 0.00 0.00 +0.075 C ATOM 23 C LIG 1 -0.892 4.884 0.427 0.00 0.00 +0.178 C ATOM 24 O LIG 1 -1.158 5.799 1.187 0.00 0.00 -0.293 OA ENDBRANCH 1 23 TORSDOF 1 ENDMDL MODEL 1866 REMARK Name = DCSD002075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.673 1.822 -1.355 0.00 0.00 +0.008 C ATOM 2 C LIG 1 1.581 1.149 -2.194 0.00 0.00 +0.022 C ATOM 3 C LIG 1 1.647 -0.405 -1.611 0.00 0.00 +0.021 C ATOM 4 C LIG 1 0.270 -1.093 -1.267 0.00 0.00 +0.029 C ATOM 5 C LIG 1 -0.848 -0.143 -0.669 0.00 0.00 -0.054 C ATOM 6 C LIG 1 -1.966 -0.653 0.292 0.00 0.00 +0.011 C ATOM 7 C LIG 1 -1.581 -2.002 1.282 0.00 0.00 +0.020 C ATOM 8 C LIG 1 -1.452 -1.531 2.688 0.00 0.00 +0.040 C ATOM 9 C LIG 1 -1.710 -0.360 3.463 0.00 0.00 +0.169 C ATOM 10 C LIG 1 -2.191 0.663 2.605 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -0.363 -2.569 0.728 0.00 0.00 -0.004 C ATOM 12 C LIG 1 -2.295 0.450 1.254 0.00 0.00 +0.007 C ATOM 13 C LIG 1 -3.205 -1.037 -0.580 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -0.739 1.076 -1.118 0.00 0.00 -0.035 C ATOM 15 C LIG 1 0.397 -2.197 -0.328 0.00 0.00 -0.001 C ATOM 16 C LIG 1 2.533 -0.181 -0.446 0.00 0.00 +0.022 C ATOM 17 C LIG 1 0.268 1.667 -1.807 0.00 0.00 +0.029 C ATOM 18 C LIG 1 1.883 1.185 -3.707 0.00 0.00 +0.004 C ATOM 19 C LIG 1 3.103 1.049 -0.405 0.00 0.00 -0.028 C ENDROOT BRANCH 1 21 ATOM 20 C LIG 1 4.004 3.861 -0.451 0.00 0.00 +0.077 C ATOM 21 C LIG 1 3.059 3.221 -1.465 0.00 0.00 +0.169 C ATOM 22 O LIG 1 2.699 4.010 -2.324 0.00 0.00 -0.292 OA ENDBRANCH 1 21 BRANCH 9 23 ATOM 23 O LIG 1 -1.063 -0.111 4.641 0.00 0.00 -0.452 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.811 0.594 5.531 0.00 0.00 +0.317 C ATOM 25 O LIG 1 -2.943 1.038 5.470 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 -1.106 0.893 6.846 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 9 23 TORSDOF 3 ENDMDL MODEL 1867 REMARK Name = DCSD002076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.169 3.757 1.078 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.002 2.937 0.524 0.00 0.00 +0.035 C ATOM 3 C LIG 1 1.077 3.280 -0.496 0.00 0.00 +0.177 C ATOM 4 O LIG 1 1.879 4.231 -0.075 0.00 0.00 -0.218 OA ATOM 5 C LIG 1 1.814 1.882 -0.732 0.00 0.00 +0.033 C ATOM 6 C LIG 1 1.629 1.074 0.699 0.00 0.00 +0.016 C ATOM 7 C LIG 1 1.504 -0.495 0.610 0.00 0.00 +0.028 C ATOM 8 C LIG 1 0.574 -1.029 -0.560 0.00 0.00 -0.054 C ATOM 9 C LIG 1 -0.206 -2.378 -0.472 0.00 0.00 +0.012 C ATOM 10 C LIG 1 -0.679 -2.893 1.093 0.00 0.00 +0.024 C ATOM 11 C LIG 1 -2.155 -2.744 1.211 0.00 0.00 +0.061 C ATOM 12 C LIG 1 -3.310 -2.473 0.381 0.00 0.00 +0.150 C ATOM 13 O LIG 1 -4.471 -2.458 0.745 0.00 0.00 -0.296 OA ATOM 14 C LIG 1 -2.828 -2.228 -0.952 0.00 0.00 +0.065 C ATOM 15 C LIG 1 0.079 -2.079 2.029 0.00 0.00 -0.003 C ATOM 16 C LIG 1 -1.487 -2.229 -1.235 0.00 0.00 +0.011 C ATOM 17 C LIG 1 0.700 -3.491 -1.091 0.00 0.00 +0.004 C ATOM 18 C LIG 1 0.586 -0.229 -1.590 0.00 0.00 -0.035 C ATOM 19 C LIG 1 0.984 -1.094 1.830 0.00 0.00 -0.001 C ATOM 20 C LIG 1 1.117 1.014 -1.710 0.00 0.00 +0.028 C ATOM 21 C LIG 1 3.327 2.009 -1.088 0.00 0.00 +0.003 C ATOM 22 C LIG 1 0.400 1.739 1.155 0.00 0.00 -0.001 C ENDROOT BRANCH 3 23 ATOM 23 C LIG 1 0.347 3.816 -1.702 0.00 0.00 +0.178 C ATOM 24 O LIG 1 -0.856 3.944 -1.841 0.00 0.00 -0.293 OA ATOM 25 C LIG 1 1.109 4.271 -2.949 0.00 0.00 +0.075 C ENDBRANCH 3 23 TORSDOF 1 ENDMDL MODEL 1868 REMARK Name = DCSD002077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.089 3.312 -1.907 0.00 0.00 +0.177 C ATOM 2 O LIG 1 -0.729 4.424 -2.194 0.00 0.00 -0.218 OA ATOM 3 C LIG 1 -1.017 2.006 -1.831 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -1.338 1.809 -0.230 0.00 0.00 +0.013 C ATOM 5 C LIG 1 -1.358 0.319 0.214 0.00 0.00 +0.013 C ATOM 6 C LIG 1 -0.019 -0.524 -0.129 0.00 0.00 +0.071 C ATOM 7 C LIG 1 0.023 -1.983 0.498 0.00 0.00 +0.018 C ATOM 8 C LIG 1 -0.312 -1.938 2.105 0.00 0.00 -0.042 C ATOM 9 C LIG 1 -1.131 -0.846 2.479 0.00 0.00 +0.022 C ATOM 10 C LIG 1 0.608 -2.382 2.928 0.00 0.00 +0.029 C ATOM 11 C LIG 1 1.952 -2.925 2.818 0.00 0.00 +0.172 C ATOM 12 O LIG 1 2.658 -3.282 3.744 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 2.300 -2.966 1.414 0.00 0.00 +0.070 C ATOM 14 C LIG 1 1.415 -2.541 0.451 0.00 0.00 +0.012 C ATOM 15 C LIG 1 -1.015 -2.942 -0.160 0.00 0.00 +0.004 C ATOM 16 C LIG 1 0.231 -0.461 -1.639 0.00 0.00 +0.146 C ATOM 17 O LIG 1 0.817 -1.266 -2.341 0.00 0.00 -0.296 OA ATOM 18 C LIG 1 -1.572 0.138 1.654 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -0.245 2.594 0.367 0.00 0.00 -0.001 C ATOM 20 C LIG 1 -0.265 0.780 -2.155 0.00 0.00 +0.067 C ATOM 21 C LIG 1 -2.341 2.067 -2.653 0.00 0.00 +0.003 C ATOM 22 C LIG 1 0.402 3.381 -0.528 0.00 0.00 +0.037 C ENDROOT BRANCH 1 24 ATOM 23 C LIG 1 0.737 3.145 -4.407 0.00 0.00 +0.075 C ATOM 24 C LIG 1 1.025 3.227 -2.906 0.00 0.00 +0.178 C ATOM 25 O LIG 1 2.222 3.218 -2.678 0.00 0.00 -0.293 OA ENDBRANCH 1 24 TORSDOF 1 ENDMDL MODEL 1869 REMARK Name = DCSD002078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.633 0.983 -2.250 0.00 0.00 +0.051 C ATOM 2 C LIG 1 -1.583 -0.237 -2.263 0.00 0.00 +0.007 C ATOM 3 C LIG 1 -0.097 0.503 -2.062 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.984 -0.317 -1.258 0.00 0.00 +0.028 C ATOM 5 C LIG 1 0.443 -1.050 0.040 0.00 0.00 -0.054 C ATOM 6 C LIG 1 1.339 -1.339 1.284 0.00 0.00 +0.011 C ATOM 7 C LIG 1 2.626 -0.242 1.579 0.00 0.00 +0.019 C ATOM 8 C LIG 1 2.288 0.565 2.784 0.00 0.00 +0.029 C ATOM 9 C LIG 1 1.330 0.595 3.848 0.00 0.00 +0.152 C ATOM 10 O LIG 1 0.964 1.680 4.344 0.00 0.00 -0.223 OA ATOM 11 C LIG 1 0.398 -0.455 3.615 0.00 0.00 +0.033 C ATOM 12 C LIG 1 2.775 0.536 0.361 0.00 0.00 -0.004 C ATOM 13 C LIG 1 0.479 -1.262 2.509 0.00 0.00 +0.006 C ATOM 14 C LIG 1 1.954 -2.765 1.106 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -0.804 -1.409 -0.093 0.00 0.00 -0.035 C ATOM 16 C LIG 1 2.102 0.502 -0.812 0.00 0.00 -0.001 C ATOM 17 C LIG 1 -0.536 1.736 -1.378 0.00 0.00 -0.004 C ATOM 18 C LIG 1 -1.697 -1.099 -1.065 0.00 0.00 +0.025 C ATOM 19 C LIG 1 -1.599 -1.087 -3.566 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -1.868 1.972 -1.473 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -4.005 0.615 -1.626 0.00 0.00 +0.007 C ENDROOT BRANCH 1 23 ATOM 22 C LIG 1 -4.270 1.744 -4.190 0.00 0.00 +0.072 C ATOM 23 C LIG 1 -2.859 1.577 -3.623 0.00 0.00 +0.150 C ATOM 24 O LIG 1 -2.012 1.979 -4.402 0.00 0.00 -0.296 OA ENDBRANCH 1 23 TORSDOF 1 ENDMDL MODEL 1870 REMARK Name = DCSD002079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.995 2.215 -1.408 0.00 0.00 +0.057 C ATOM 2 C LIG 1 2.492 0.913 -0.790 0.00 0.00 +0.005 C ATOM 3 C LIG 1 1.193 0.556 -1.696 0.00 0.00 +0.010 C ATOM 4 C LIG 1 -0.204 0.849 -1.026 0.00 0.00 +0.008 C ATOM 5 C LIG 1 -0.386 0.429 0.542 0.00 0.00 +0.043 C ATOM 6 C LIG 1 -0.767 -1.112 0.809 0.00 0.00 +0.014 C ATOM 7 C LIG 1 -1.988 -1.614 -0.157 0.00 0.00 -0.042 C ATOM 8 C LIG 1 -2.049 -0.925 -1.389 0.00 0.00 +0.022 C ATOM 9 C LIG 1 -3.090 -2.032 0.420 0.00 0.00 +0.029 C ATOM 10 C LIG 1 -3.583 -2.169 1.780 0.00 0.00 +0.172 C ATOM 11 O LIG 1 -4.680 -2.587 2.105 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 -2.541 -1.721 2.677 0.00 0.00 +0.069 C ATOM 13 C LIG 1 -1.335 -1.272 2.192 0.00 0.00 +0.012 C ATOM 14 C LIG 1 0.427 -2.085 0.566 0.00 0.00 +0.004 C ATOM 15 C LIG 1 0.821 0.909 1.332 0.00 0.00 +0.148 C ATOM 16 O LIG 1 0.669 1.564 2.386 0.00 0.00 -0.224 OA ATOM 17 C LIG 1 -1.268 0.128 -1.736 0.00 0.00 -0.000 C ATOM 18 C LIG 1 1.402 1.512 -2.806 0.00 0.00 -0.004 C ATOM 19 C LIG 1 1.983 1.066 0.559 0.00 0.00 +0.033 C ATOM 20 C LIG 1 3.579 -0.189 -0.918 0.00 0.00 +0.000 C ATOM 21 C LIG 1 2.355 2.464 -2.645 0.00 0.00 +0.007 C ENDROOT BRANCH 1 23 ATOM 22 C LIG 1 4.389 4.405 -1.477 0.00 0.00 +0.072 C ATOM 23 C LIG 1 3.973 3.101 -0.799 0.00 0.00 +0.151 C ATOM 24 O LIG 1 4.552 2.929 0.263 0.00 0.00 -0.296 OA ENDBRANCH 1 23 TORSDOF 1 ENDMDL MODEL 1871 REMARK Name = DCSD002080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.270 2.414 -2.923 0.00 0.00 +0.168 C ATOM 2 O LIG 1 1.218 2.578 -3.976 0.00 0.00 -0.349 OA ATOM 3 C LIG 1 0.769 1.953 -1.541 0.00 0.00 +0.028 C ATOM 4 C LIG 1 1.538 0.556 -1.778 0.00 0.00 +0.014 C ATOM 5 C LIG 1 1.168 -0.670 -0.865 0.00 0.00 +0.006 C ATOM 6 C LIG 1 -0.418 -0.889 -0.491 0.00 0.00 +0.012 C ATOM 7 C LIG 1 -0.708 -1.776 0.799 0.00 0.00 +0.012 C ATOM 8 C LIG 1 0.228 -1.381 2.072 0.00 0.00 -0.042 C ATOM 9 C LIG 1 1.477 -0.835 1.705 0.00 0.00 +0.022 C ATOM 10 C LIG 1 -0.371 -1.005 3.177 0.00 0.00 +0.029 C ATOM 11 C LIG 1 -1.745 -0.829 3.621 0.00 0.00 +0.172 C ATOM 12 O LIG 1 -2.097 -0.457 4.726 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 -2.616 -1.173 2.518 0.00 0.00 +0.069 C ATOM 14 C LIG 1 -2.107 -1.583 1.307 0.00 0.00 +0.011 C ATOM 15 C LIG 1 -0.438 -3.282 0.481 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -0.946 0.477 -0.365 0.00 0.00 -0.004 C ATOM 17 C LIG 1 1.855 -0.552 0.433 0.00 0.00 -0.000 C ATOM 18 C LIG 1 1.161 0.338 -3.179 0.00 0.00 +0.028 C ATOM 19 C LIG 1 -0.445 1.659 -0.794 0.00 0.00 +0.002 C ATOM 20 C LIG 1 1.649 3.082 -0.984 0.00 0.00 +0.003 C ATOM 21 C LIG 1 0.563 1.370 -3.938 0.00 0.00 +0.147 C ENDROOT BRANCH 1 23 ATOM 22 C LIG 1 -0.936 4.693 -3.362 0.00 0.00 +0.075 C ATOM 23 C LIG 1 -0.967 3.175 -3.164 0.00 0.00 +0.177 C ATOM 24 O LIG 1 -2.102 2.737 -3.240 0.00 0.00 -0.293 OA ENDBRANCH 1 23 TORSDOF 1 ENDMDL MODEL 1872 REMARK Name = DCSD002082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.583 0.593 2.367 0.00 0.00 +0.008 C ATOM 2 C LIG 1 -2.125 -0.800 1.924 0.00 0.00 +0.022 C ATOM 3 C LIG 1 -0.492 -0.703 2.213 0.00 0.00 +0.021 C ATOM 4 C LIG 1 0.464 -1.231 1.075 0.00 0.00 +0.029 C ATOM 5 C LIG 1 -0.023 -0.973 -0.410 0.00 0.00 -0.054 C ATOM 6 C LIG 1 0.964 -0.809 -1.609 0.00 0.00 +0.011 C ATOM 7 C LIG 1 2.519 -0.175 -1.251 0.00 0.00 +0.020 C ATOM 8 C LIG 1 2.605 1.201 -1.810 0.00 0.00 +0.040 C ATOM 9 C LIG 1 1.864 2.065 -2.674 0.00 0.00 +0.169 C ATOM 10 C LIG 1 0.667 1.410 -3.063 0.00 0.00 +0.044 C ATOM 11 C LIG 1 2.655 -0.242 0.194 0.00 0.00 -0.004 C ATOM 12 C LIG 1 0.363 0.164 -2.578 0.00 0.00 +0.007 C ATOM 13 C LIG 1 1.158 -2.217 -2.261 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -1.324 -0.970 -0.501 0.00 0.00 -0.035 C ATOM 15 C LIG 1 1.809 -0.683 1.153 0.00 0.00 -0.001 C ATOM 16 C LIG 1 -0.388 0.749 2.483 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -2.267 -0.931 0.473 0.00 0.00 +0.029 C ATOM 18 C LIG 1 -2.767 -1.932 2.752 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -1.581 1.382 2.609 0.00 0.00 -0.028 C ENDROOT BRANCH 1 21 ATOM 20 C LIG 1 -4.303 2.524 2.607 0.00 0.00 +0.077 C ATOM 21 C LIG 1 -3.961 1.059 2.344 0.00 0.00 +0.169 C ATOM 22 O LIG 1 -4.954 0.384 2.126 0.00 0.00 -0.292 OA ENDBRANCH 1 21 BRANCH 9 23 ATOM 23 O LIG 1 2.442 3.045 -3.430 0.00 0.00 -0.452 OA BRANCH 23 24 ATOM 24 C LIG 1 3.299 3.835 -2.730 0.00 0.00 +0.317 C ATOM 25 O LIG 1 3.641 3.828 -1.562 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 3.947 4.941 -3.550 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 9 23 TORSDOF 3 ENDMDL MODEL 1873 REMARK Name = DCSD002083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.138 -2.369 0.943 0.00 0.00 +0.029 C ATOM 2 C LIG 1 -3.846 -1.844 2.133 0.00 0.00 +0.172 C ATOM 3 O LIG 1 -5.036 -2.101 2.301 0.00 0.00 -0.291 OA ATOM 4 C LIG 1 -3.047 -1.076 3.152 0.00 0.00 +0.069 C ATOM 5 C LIG 1 -1.962 -0.258 2.469 0.00 0.00 +0.012 C ATOM 6 C LIG 1 -1.022 -1.103 1.560 0.00 0.00 +0.016 C ATOM 7 C LIG 1 -0.083 -1.942 2.458 0.00 0.00 +0.004 C ATOM 8 C LIG 1 -0.222 -0.112 0.624 0.00 0.00 +0.004 C ATOM 9 C LIG 1 0.530 -0.833 -0.525 0.00 0.00 +0.001 C ATOM 10 C LIG 1 1.317 0.129 -1.444 0.00 0.00 +0.003 C ATOM 11 C LIG 1 2.242 1.113 -0.689 0.00 0.00 +0.032 C ATOM 12 C LIG 1 3.478 0.387 -0.120 0.00 0.00 +0.003 C ATOM 13 C LIG 1 2.623 2.119 -1.822 0.00 0.00 +0.177 C ATOM 14 C LIG 1 1.401 2.184 -2.775 0.00 0.00 +0.035 C ATOM 15 C LIG 1 0.657 3.514 -2.852 0.00 0.00 +0.003 C ATOM 16 C LIG 1 1.465 1.797 0.466 0.00 0.00 +0.003 C ATOM 17 C LIG 1 0.458 1.055 -2.318 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -0.441 -1.704 -1.336 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -1.137 -2.728 -0.451 0.00 0.00 +0.022 C ATOM 20 C LIG 1 0.743 0.815 1.390 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -1.850 -2.069 0.706 0.00 0.00 -0.042 C ENDROOT BRANCH 13 22 ATOM 22 C LIG 1 3.952 1.819 -2.454 0.00 0.00 +0.178 C ATOM 23 O LIG 1 5.002 2.253 -1.982 0.00 0.00 -0.293 OA ATOM 24 C LIG 1 3.936 0.966 -3.693 0.00 0.00 +0.075 C ENDBRANCH 13 22 BRANCH 13 25 ATOM 25 O LIG 1 2.841 3.435 -1.299 0.00 0.00 -0.218 OA ATOM 26 H LIG 1 3.574 3.357 -0.673 0.00 0.00 +0.000 HD ENDBRANCH 13 25 TORSDOF 2 ENDMDL MODEL 1874 REMARK Name = DCSD002084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.873 0.852 -1.565 0.00 0.00 -0.035 C ATOM 2 C LIG 1 -0.939 -0.275 -1.861 0.00 0.00 +0.025 C ATOM 3 C LIG 1 -0.355 -0.952 -0.610 0.00 0.00 +0.005 C ATOM 4 C LIG 1 0.771 -1.943 -0.987 0.00 0.00 +0.005 C ATOM 5 C LIG 1 1.583 -2.509 0.220 0.00 0.00 +0.032 C ATOM 6 C LIG 1 0.809 -3.650 0.900 0.00 0.00 +0.003 C ATOM 7 C LIG 1 2.840 -3.053 -0.445 0.00 0.00 +0.165 C ATOM 8 O LIG 1 3.895 -2.125 -0.725 0.00 0.00 -0.351 OA ATOM 9 C LIG 1 2.981 -2.399 -1.782 0.00 0.00 +0.122 C ATOM 10 C LIG 1 3.571 -3.088 -2.948 0.00 0.00 +0.033 C ATOM 11 C LIG 1 1.933 -1.407 1.240 0.00 0.00 +0.003 C ATOM 12 C LIG 1 0.728 -0.571 1.654 0.00 0.00 +0.000 C ATOM 13 C LIG 1 1.861 -1.420 -1.954 0.00 0.00 +0.030 C ATOM 14 C LIG 1 0.051 0.104 0.444 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -1.167 1.035 0.853 0.00 0.00 +0.015 C ATOM 16 C LIG 1 -2.114 0.318 1.847 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -0.588 2.317 1.523 0.00 0.00 +0.007 C ATOM 18 C LIG 1 -1.618 3.425 1.763 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -2.355 3.801 0.481 0.00 0.00 +0.173 C ATOM 20 C LIG 1 -2.986 2.583 -0.190 0.00 0.00 +0.065 C ATOM 21 C LIG 1 -1.997 1.448 -0.367 0.00 0.00 -0.045 C ENDROOT BRANCH 7 22 ATOM 22 C LIG 1 3.360 -4.409 -0.205 0.00 0.00 +0.177 C ATOM 23 O LIG 1 3.008 -5.366 -0.893 0.00 0.00 -0.293 OA ATOM 24 C LIG 1 4.340 -4.567 0.925 0.00 0.00 +0.075 C ENDBRANCH 7 22 BRANCH 19 25 ATOM 25 O LIG 1 -1.458 4.420 -0.440 0.00 0.00 -0.452 OA BRANCH 25 26 ATOM 26 C LIG 1 -1.343 5.776 -0.331 0.00 0.00 +0.317 C ATOM 27 O LIG 1 -1.930 6.490 0.470 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 -0.373 6.284 -1.355 0.00 0.00 +0.121 C ENDBRANCH 25 26 ENDBRANCH 19 25 TORSDOF 3 ENDMDL MODEL 1875 REMARK Name = DCSD002085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.080 -5.330 0.624 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -3.908 -3.855 0.289 0.00 0.00 +0.030 C ATOM 3 C LIG 1 -3.901 -3.389 -1.065 0.00 0.00 +0.145 C ATOM 4 O LIG 1 -3.374 -2.476 -1.901 0.00 0.00 -0.334 OA ATOM 5 C LIG 1 -2.390 -1.645 -1.141 0.00 0.00 +0.186 C ATOM 6 O LIG 1 -1.076 -1.793 -1.719 0.00 0.00 -0.343 OA ATOM 7 C LIG 1 -0.934 -0.759 -2.692 0.00 0.00 +0.134 C ATOM 8 C LIG 1 -1.679 0.471 -2.124 0.00 0.00 +0.045 C ATOM 9 C LIG 1 -0.586 1.351 -1.363 0.00 0.00 +0.046 C ATOM 10 C LIG 1 0.768 1.071 -2.201 0.00 0.00 +0.017 C ATOM 11 C LIG 1 2.139 1.044 -1.466 0.00 0.00 +0.006 C ATOM 12 C LIG 1 2.158 0.181 -0.116 0.00 0.00 +0.016 C ATOM 13 C LIG 1 3.326 0.496 0.938 0.00 0.00 -0.006 C ATOM 14 C LIG 1 3.594 2.150 1.241 0.00 0.00 +0.016 C ATOM 15 C LIG 1 2.929 2.494 2.526 0.00 0.00 +0.040 C ATOM 16 C LIG 1 2.436 1.808 3.680 0.00 0.00 +0.169 C ATOM 17 C LIG 1 2.535 0.406 3.468 0.00 0.00 +0.044 C ATOM 18 C LIG 1 3.115 2.854 0.063 0.00 0.00 -0.004 C ATOM 19 C LIG 1 2.961 -0.101 2.267 0.00 0.00 +0.003 C ATOM 20 C LIG 1 4.665 -0.120 0.405 0.00 0.00 -0.001 C ATOM 21 C LIG 1 0.822 0.434 0.425 0.00 0.00 +0.060 C ATOM 22 C LIG 1 2.543 2.395 -1.075 0.00 0.00 -0.005 C ATOM 23 C LIG 1 -0.463 0.976 0.129 0.00 0.00 +0.149 C ATOM 24 O LIG 1 -1.296 1.136 1.006 0.00 0.00 -0.296 OA ATOM 25 C LIG 1 -0.964 2.866 -1.451 0.00 0.00 +0.007 C ATOM 26 C LIG 1 0.412 -0.238 -2.743 0.00 0.00 +0.019 C ATOM 27 C LIG 1 -2.749 -0.192 -1.311 0.00 0.00 +0.050 C ATOM 28 C LIG 1 -4.093 0.467 -0.915 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -2.338 -2.038 0.298 0.00 0.00 +0.056 C ATOM 30 C LIG 1 -2.989 -3.026 0.996 0.00 0.00 +0.007 C ENDROOT BRANCH 16 31 ATOM 31 O LIG 1 2.418 2.360 4.929 0.00 0.00 -0.452 OA BRANCH 31 32 ATOM 32 C LIG 1 1.899 3.616 4.959 0.00 0.00 +0.317 C ATOM 33 O LIG 1 1.451 4.332 4.082 0.00 0.00 -0.250 OA ATOM 34 C LIG 1 1.880 4.255 6.340 0.00 0.00 +0.121 C ENDBRANCH 31 32 ENDBRANCH 16 31 TORSDOF 2 ENDMDL MODEL 1876 REMARK Name = DCSD002089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.143 1.320 -0.523 0.00 0.00 +0.177 C ATOM 2 O LIG 1 -0.206 1.002 -1.401 0.00 0.00 -0.354 OA ATOM 3 C LIG 1 0.752 0.341 -0.519 0.00 0.00 +0.210 C ATOM 4 C LIG 1 0.081 0.174 0.975 0.00 0.00 +0.194 C ATOM 5 O LIG 1 -0.215 -1.244 1.205 0.00 0.00 -0.353 OA ATOM 6 C LIG 1 0.362 -1.779 0.142 0.00 0.00 +0.195 C ATOM 7 C LIG 1 0.950 -1.089 -0.920 0.00 0.00 +0.301 C ATOM 8 C LIG 1 -1.193 0.967 0.830 0.00 0.00 +0.204 C ATOM 9 O LIG 1 -1.514 1.800 1.705 0.00 0.00 -0.218 OA ENDROOT BRANCH 7 10 ATOM 10 O LIG 1 2.125 -1.491 -1.493 0.00 0.00 -0.199 OA BRANCH 10 11 ATOM 11 N LIG 1 2.349 -0.976 -2.798 0.00 0.00 +0.285 N ATOM 12 O LIG 1 3.513 -0.816 -3.177 0.00 0.00 +0.093 OA ATOM 13 O LIG 1 1.298 -0.779 -3.410 0.00 0.00 -0.534 OA ENDBRANCH 10 11 ENDBRANCH 7 10 TORSDOF 2 ENDMDL MODEL 1877 REMARK Name = DCSD002090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.764 -0.838 -1.285 0.00 0.00 +0.079 C ATOM 2 N LIG 1 -0.582 -1.998 -0.745 0.00 0.00 -0.092 NA ATOM 3 O LIG 1 -0.248 -1.787 0.613 0.00 0.00 -0.381 OA ATOM 4 C LIG 1 -0.467 -0.406 0.934 0.00 0.00 +0.208 C ATOM 5 C LIG 1 0.762 0.153 1.650 0.00 0.00 +0.155 C ATOM 6 C LIG 1 1.143 1.404 0.869 0.00 0.00 +0.176 C ATOM 7 C LIG 1 0.762 1.044 -0.565 0.00 0.00 +0.686 C ATOM 8 C LIG 1 -0.576 0.331 -0.391 0.00 0.00 +0.100 C ENDROOT BRANCH 7 9 ATOM 9 N LIG 1 0.680 2.219 -1.420 0.00 0.00 -0.132 NA ATOM 10 H LIG 1 1.345 2.952 -1.283 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 0.107 2.171 -2.237 0.00 0.00 +0.195 HD ENDBRANCH 7 9 BRANCH 5 12 ATOM 12 C LIG 1 0.400 0.547 3.067 0.00 0.00 +0.054 C ATOM 13 O LIG 1 1.093 -0.009 3.965 0.00 0.00 -0.549 OA ATOM 14 O LIG 1 -0.544 1.377 3.171 0.00 0.00 -0.549 OA ENDBRANCH 5 12 BRANCH 1 15 ATOM 15 C LIG 1 -1.110 -0.669 -2.727 0.00 0.00 +0.040 C BRANCH 15 16 ATOM 16 C LIG 1 -0.004 -1.288 -3.598 0.00 0.00 +0.006 C ATOM 17 C LIG 1 -0.274 -1.127 -5.089 0.00 0.00 +0.000 C ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 -2.462 -1.342 -3.022 0.00 0.00 +0.006 C ATOM 19 C LIG 1 -3.596 -0.768 -2.181 0.00 0.00 +0.000 C ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 1878 REMARK Name = DCSD002092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.817 -1.504 1.283 0.00 0.00 -0.261 C ATOM 2 C LIG 1 2.135 -2.179 1.464 0.00 0.00 -0.085 C ATOM 3 C LIG 1 3.086 -1.335 0.607 0.00 0.00 -0.411 C ATOM 4 C LIG 1 2.196 -0.513 -0.336 0.00 0.00 +0.512 C ATOM 5 C LIG 1 0.850 -0.596 0.302 0.00 0.00 -0.254 C ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 2.643 0.869 -0.480 0.00 0.00 -0.128 NA ATOM 7 H LIG 1 3.623 1.044 -0.528 0.00 0.00 +0.295 HD ATOM 8 H LIG 1 1.966 1.558 -0.728 0.00 0.00 +0.295 HD ENDBRANCH 4 6 BRANCH 2 9 ATOM 9 C LIG 1 2.015 -3.587 0.973 0.00 0.00 +0.321 C ATOM 10 O LIG 1 0.980 -4.076 0.540 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 O LIG 1 3.220 -4.215 1.088 0.00 0.00 -0.444 OA ATOM 12 C LIG 1 3.248 -5.577 0.653 0.00 0.00 +0.411 C ENDBRANCH 9 11 ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 1879 REMARK Name = DCSD002095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.827 0.519 -1.180 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.031 0.691 0.191 0.00 0.00 +0.101 A ATOM 3 N LIG 1 1.099 0.453 1.147 0.00 0.00 -0.225 NA ATOM 4 C LIG 1 -0.083 0.024 0.677 0.00 0.00 +0.162 A ATOM 5 N LIG 1 -1.175 -0.277 1.511 0.00 0.00 -0.225 NA ATOM 6 C LIG 1 -2.127 -0.655 0.711 0.00 0.00 +0.101 C ATOM 7 C LIG 1 -1.778 -0.651 -0.769 0.00 0.00 +0.024 C ATOM 8 C LIG 1 -0.377 -0.176 -0.667 0.00 0.00 +0.037 A ATOM 9 C LIG 1 0.584 0.071 -1.621 0.00 0.00 +0.005 A ENDROOT TORSDOF 0 ENDMDL MODEL 1880 REMARK Name = DCSD002096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.894 4.052 0.596 0.00 0.00 +0.345 C ATOM 2 O LIG 1 3.583 4.912 -0.235 0.00 0.00 -0.249 OA ATOM 3 N LIG 1 5.148 4.024 1.226 0.00 0.00 -0.127 N ATOM 4 N LIG 1 3.013 3.039 0.971 0.00 0.00 -0.189 N ATOM 5 H LIG 1 3.299 2.321 1.627 0.00 0.00 +0.000 HD ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 1.667 2.931 0.405 0.00 0.00 +0.097 C ATOM 7 C LIG 1 0.704 2.326 1.436 0.00 0.00 +0.022 C ATOM 8 C LIG 1 0.987 0.849 1.716 0.00 0.00 +0.002 C ATOM 9 C LIG 1 1.009 0.028 0.430 0.00 0.00 +0.000 C ATOM 10 C LIG 1 1.979 0.605 -0.598 0.00 0.00 +0.002 C ATOM 11 C LIG 1 1.694 2.082 -0.873 0.00 0.00 +0.022 C ENDBRANCH 4 6 BRANCH 3 12 ATOM 12 N LIG 1 5.461 2.962 2.224 0.00 0.00 +0.053 NA ATOM 13 O LIG 1 6.597 3.052 2.703 0.00 0.00 -0.126 OA ENDBRANCH 3 12 BRANCH 3 14 ATOM 14 C LIG 1 6.168 5.023 0.931 0.00 0.00 +0.141 C BRANCH 14 15 ATOM 15 C LIG 1 6.077 6.236 1.842 0.00 0.00 +0.119 C ATOM 16 CL LIG 1 7.333 7.436 1.449 0.00 0.00 -0.112 Cl ENDBRANCH 14 15 ENDBRANCH 3 14 TORSDOF 4 ENDMDL MODEL 1881 REMARK Name = DCSD002097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.773 -8.306 4.174 0.00 0.00 +0.011 C ATOM 2 C LIG 1 1.952 -9.375 4.425 0.00 0.00 +0.058 C ATOM 3 CL LIG 1 0.212 -9.310 4.331 0.00 0.00 -0.082 Cl ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 7.006 -8.897 4.511 0.00 0.00 +0.368 A ATOM 5 C LIG 1 6.367 -9.111 3.290 0.00 0.00 +0.156 A ATOM 6 C LIG 1 4.990 -8.918 3.180 0.00 0.00 +0.240 A ATOM 7 C LIG 1 4.252 -8.512 4.292 0.00 0.00 +0.001 A ATOM 8 C LIG 1 4.891 -8.299 5.514 0.00 0.00 -0.245 A ATOM 9 C LIG 1 6.268 -8.492 5.623 0.00 0.00 -0.245 A ENDBRANCH 1 7 BRANCH 2 10 ATOM 10 C LIG 1 2.459 -10.705 4.801 0.00 0.00 +0.011 A ATOM 11 C LIG 1 2.749 -11.646 3.813 0.00 0.00 -0.242 A ATOM 12 C LIG 1 3.230 -12.906 4.169 0.00 0.00 -0.243 A ATOM 13 C LIG 1 3.421 -13.225 5.514 0.00 0.00 -0.245 A ATOM 14 C LIG 1 3.131 -12.284 6.502 0.00 0.00 -0.213 A ATOM 15 C LIG 1 2.651 -11.024 6.146 0.00 0.00 +0.394 A ENDBRANCH 2 10 BRANCH 1 16 ATOM 16 C LIG 1 2.222 -7.011 3.807 0.00 0.00 +0.001 A ATOM 17 C LIG 1 1.908 -6.080 4.798 0.00 0.00 +0.003 A ATOM 18 C LIG 1 1.380 -4.838 4.446 0.00 0.00 -0.209 A ATOM 19 C LIG 1 1.165 -4.527 3.103 0.00 0.00 +0.139 A ATOM 20 C LIG 1 1.480 -5.457 2.112 0.00 0.00 +0.405 A ATOM 21 C LIG 1 2.008 -6.699 2.464 0.00 0.00 +0.159 A BRANCH 19 22 ATOM 22 O LIG 1 0.646 -3.307 2.757 0.00 0.00 -0.474 OA BRANCH 22 23 ATOM 23 C LIG 1 -0.138 -3.257 1.572 0.00 0.00 +0.223 C BRANCH 23 24 ATOM 24 C LIG 1 -1.180 -2.161 1.703 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 N LIG 1 -1.965 -2.082 0.472 0.00 0.00 -0.270 NA BRANCH 25 26 ATOM 26 C LIG 1 -2.974 -3.140 0.439 0.00 0.00 +0.072 C ATOM 27 C LIG 1 -3.744 -3.110 -0.837 0.00 0.00 +0.019 C ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -2.599 -0.769 0.354 0.00 0.00 +0.072 C ATOM 29 C LIG 1 -3.557 -0.531 1.472 0.00 0.00 +0.019 C ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 16 TORSDOF 9 ENDMDL MODEL 1882 REMARK Name = DCSD002098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.090 0.188 2.537 0.00 0.00 -0.003 C ATOM 2 C LIG 1 0.053 -0.185 1.254 0.00 0.00 -0.012 C ATOM 3 C LIG 1 1.002 -1.313 0.911 0.00 0.00 +0.028 C ATOM 4 C LIG 1 1.857 -0.939 -0.291 0.00 0.00 +0.009 C ATOM 5 C LIG 1 0.978 -0.616 -1.498 0.00 0.00 +0.028 C ATOM 6 C LIG 1 -0.233 0.233 -1.160 0.00 0.00 -0.012 C ATOM 7 C LIG 1 -0.636 0.438 0.116 0.00 0.00 +0.050 C ATOM 8 CL LIG 1 -2.044 1.414 0.464 0.00 0.00 -0.083 Cl ENDROOT BRANCH 1 20 ATOM 9 C LIG 1 -1.848 3.429 10.040 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.939 2.403 10.286 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.418 1.630 9.235 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -0.820 1.891 7.898 0.00 0.00 -0.003 A ATOM 13 C LIG 1 -0.263 1.081 6.884 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -0.473 1.088 5.362 0.00 0.00 +0.051 C ATOM 15 C LIG 1 -0.004 2.410 4.735 0.00 0.00 -0.046 C ATOM 16 C LIG 1 -1.930 0.765 4.995 0.00 0.00 -1.070 C ATOM 17 C LIG 1 0.460 -0.075 4.908 0.00 0.00 +0.032 C ATOM 18 N LIG 1 1.075 -0.616 6.032 0.00 0.00 -0.288 N ATOM 19 C LIG 1 2.021 -1.711 6.109 0.00 0.00 +0.244 C ATOM 20 C LIG 1 0.604 -0.449 3.626 0.00 0.00 +0.010 C ATOM 21 C LIG 1 0.659 0.052 7.189 0.00 0.00 +0.048 A ATOM 22 C LIG 1 1.040 -0.190 8.498 0.00 0.00 +0.045 A ATOM 23 C LIG 1 -1.743 2.938 7.681 0.00 0.00 -0.022 A ATOM 24 C LIG 1 0.500 0.599 9.512 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -2.250 3.696 8.739 0.00 0.00 +0.000 A ENDBRANCH 1 20 BRANCH 6 26 ATOM 26 C LIG 1 -0.887 0.780 -2.333 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -0.451 0.548 -3.567 0.00 0.00 +0.064 C BRANCH 27 28 ATOM 28 C LIG 1 -1.183 1.149 -4.680 0.00 0.00 +0.206 C ATOM 29 N LIG 1 -1.376 2.417 -4.882 0.00 0.00 -0.167 N ATOM 30 C LIG 1 -0.938 3.579 -4.091 0.00 0.00 +0.408 C ATOM 31 C LIG 1 -2.127 2.613 -6.059 0.00 0.00 +0.223 A ATOM 32 C LIG 1 -2.440 1.389 -6.654 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -3.188 1.341 -7.846 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -3.606 2.578 -8.407 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.271 3.795 -7.777 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -4.355 2.586 -9.595 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.698 1.396 -10.235 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.295 0.181 -9.696 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.550 0.153 -8.516 0.00 0.00 -0.000 A ATOM 40 C LIG 1 -2.530 3.823 -6.597 0.00 0.00 +0.069 A ATOM 41 C LIG 1 -1.841 0.301 -5.793 0.00 0.00 +0.102 C ATOM 42 C LIG 1 -2.909 -0.611 -5.178 0.00 0.00 +0.015 C ATOM 43 C LIG 1 -0.762 -0.500 -6.531 0.00 0.00 +0.015 C ENDBRANCH 27 28 ENDBRANCH 6 26 TORSDOF 3 ENDMDL MODEL 1883 REMARK Name = DCSD002099 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.015 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.048 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.015 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.008 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 -0.697 0.294 2.867 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.008 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.011 -2.211 -0.073 0.00 0.00 -0.304 N ATOM 9 C LIG 1 5.099 -2.819 0.668 0.00 0.00 +0.112 C ATOM 10 C LIG 1 4.065 -2.195 -1.521 0.00 0.00 +0.112 C ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1884 REMARK Name = DCSD002100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.259 -0.570 -4.564 0.00 0.00 +0.297 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.174 0.278 -4.013 0.00 0.00 -0.303 C BRANCH 2 3 ATOM 3 C LIG 1 0.701 1.243 -5.090 0.00 0.00 -0.252 C BRANCH 3 5 ATOM 4 C LIG 1 -0.845 3.164 -5.611 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -0.389 2.171 -4.554 0.00 0.00 -0.260 C ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 2.768 -1.561 -3.507 0.00 0.00 +0.108 C BRANCH 6 7 ATOM 7 C LIG 1 1.617 -2.455 -3.067 0.00 0.00 +0.061 C BRANCH 7 8 ATOM 8 C LIG 1 2.066 -3.430 -1.979 0.00 0.00 +0.006 C ATOM 9 C LIG 1 0.915 -4.304 -1.506 0.00 0.00 +0.000 C ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 C LIG 1 1.763 -1.376 -5.772 0.00 0.00 +0.108 C BRANCH 10 11 ATOM 11 C LIG 1 2.904 -2.230 -6.305 0.00 0.00 +0.061 C BRANCH 11 12 ATOM 12 C LIG 1 2.469 -3.018 -7.540 0.00 0.00 +0.006 C ATOM 13 C LIG 1 3.612 -3.847 -8.103 0.00 0.00 +0.000 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 1 14 ATOM 14 C LIG 1 3.446 0.290 -5.020 0.00 0.00 +0.108 C BRANCH 14 15 ATOM 15 C LIG 1 3.668 1.409 -4.013 0.00 0.00 +0.061 C BRANCH 15 16 ATOM 16 C LIG 1 4.814 2.321 -4.449 0.00 0.00 +0.006 C ATOM 17 C LIG 1 5.021 3.464 -3.469 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 12 ENDMDL MODEL 1885 REMARK Name = DCSD002101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.904 -0.403 -0.458 0.00 0.00 +0.265 C ATOM 2 C LIG 1 0.342 0.027 0.874 0.00 0.00 +0.355 C ATOM 3 F LIG 1 -0.294 -1.011 1.466 0.00 0.00 -0.195 F ATOM 4 F LIG 1 1.313 0.451 1.705 0.00 0.00 -0.195 F ATOM 5 C LIG 1 -0.616 1.156 0.478 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -1.097 0.783 -0.844 0.00 0.00 -0.319 OA ATOM 7 O LIG 1 -1.626 1.218 1.320 0.00 0.00 -0.184 OA ATOM 8 C LIG 1 -0.341 -0.347 -1.322 0.00 0.00 +0.207 C ENDROOT BRANCH 1 9 ATOM 9 O LIG 1 1.455 -1.702 -0.419 0.00 0.00 -0.441 OA BRANCH 9 10 ATOM 10 C LIG 1 2.794 -1.787 -0.161 0.00 0.00 +0.341 C ATOM 11 O LIG 1 3.542 -0.842 0.036 0.00 0.00 -0.245 OA BRANCH 10 15 ATOM 12 C LIG 1 4.101 -5.857 -0.124 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.761 -5.557 -0.369 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.335 -4.229 -0.381 0.00 0.00 +0.006 A ATOM 15 C LIG 1 3.248 -3.201 -0.148 0.00 0.00 +0.076 A ATOM 16 C LIG 1 4.588 -3.501 0.098 0.00 0.00 +0.006 A ATOM 17 C LIG 1 5.014 -4.829 0.110 0.00 0.00 +0.000 A ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 8 18 ATOM 18 C LIG 1 -0.041 -0.173 -2.800 0.00 0.00 +0.242 C BRANCH 18 19 ATOM 19 O LIG 1 0.753 -1.263 -3.238 0.00 0.00 -0.443 OA BRANCH 19 20 ATOM 20 C LIG 1 0.077 -2.351 -3.703 0.00 0.00 +0.341 C ATOM 21 O LIG 1 -1.137 -2.463 -3.773 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 C LIG 1 1.019 -3.418 -4.127 0.00 0.00 +0.076 A ATOM 23 C LIG 1 2.395 -3.217 -4.018 0.00 0.00 +0.006 A ATOM 24 C LIG 1 3.280 -4.219 -4.417 0.00 0.00 +0.000 A ATOM 25 C LIG 1 2.789 -5.422 -4.924 0.00 0.00 +0.000 A ATOM 26 C LIG 1 1.413 -5.623 -5.033 0.00 0.00 +0.000 A ATOM 27 C LIG 1 0.528 -4.621 -4.635 0.00 0.00 +0.006 A ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 8 18 TORSDOF 7 ENDMDL MODEL 1886 REMARK Name = DCSD002104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.750 1.625 1.302 0.00 0.00 -0.783 C ENDROOT BRANCH 1 8 ATOM 2 C LIG 1 2.431 3.454 2.853 0.00 0.00 +0.106 A ATOM 3 N LIG 1 2.231 4.575 3.577 0.00 0.00 -0.229 NA ATOM 4 C LIG 1 0.992 5.095 3.490 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -0.039 4.614 2.768 0.00 0.00 -0.213 NA ATOM 6 C LIG 1 0.231 3.491 2.070 0.00 0.00 +0.175 A ATOM 7 C LIG 1 0.733 6.335 4.276 0.00 0.00 +0.074 C ATOM 8 C LIG 1 1.458 2.861 2.074 0.00 0.00 +0.109 A BRANCH 6 9 ATOM 9 N LIG 1 -0.808 2.929 1.287 0.00 0.00 -0.107 N ATOM 10 H LIG 1 -1.685 3.402 1.239 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -0.610 2.127 0.729 0.00 0.00 +0.000 HD ENDBRANCH 6 9 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 N LIG 1 3.004 1.023 1.762 0.00 0.00 -0.158 N ATOM 13 C LIG 1 3.113 0.284 2.919 0.00 0.00 +0.206 A ATOM 14 C LIG 1 1.907 0.086 3.737 0.00 0.00 +0.195 C ATOM 15 C LIG 1 4.394 -0.168 3.129 0.00 0.00 +0.074 A ATOM 16 S LIG 1 5.419 0.358 1.851 0.00 0.00 -0.011 S ATOM 17 C LIG 1 4.120 1.161 1.080 0.00 0.00 +0.378 A BRANCH 15 18 ATOM 18 C LIG 1 4.942 -0.985 4.230 0.00 0.00 +0.074 C BRANCH 18 19 ATOM 19 C LIG 1 5.181 -0.195 5.525 0.00 0.00 +0.188 C BRANCH 19 20 ATOM 20 O LIG 1 6.084 0.873 5.268 0.00 0.00 -0.220 OA ATOM 21 H LIG 1 6.207 1.343 6.108 0.00 0.00 +0.000 HD ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1887 REMARK Name = DCSD002105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.100 -1.212 -1.019 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -1.187 -0.481 -1.028 0.00 0.00 +0.000 C ATOM 3 O LIG 1 -2.104 -0.824 -1.764 0.00 0.00 +0.000 OA ATOM 4 N LIG 1 -1.280 0.630 -0.147 0.00 0.00 -1.000 N ATOM 5 H LIG 1 -2.123 1.215 -0.204 0.00 0.00 +0.000 HD ATOM 6 S LIG 1 -0.094 1.061 0.995 0.00 0.00 +0.000 S ATOM 7 O LIG 1 1.241 0.260 0.518 0.00 0.00 +0.000 OA ATOM 8 O LIG 1 -0.494 0.524 2.283 0.00 0.00 +0.000 OA ATOM 9 O LIG 1 0.171 2.481 0.850 0.00 0.00 +0.000 OA ATOM 10 C LIG 1 1.179 -0.841 -0.311 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.468 -1.599 -0.378 0.00 0.00 +0.000 C ENDROOT TORSDOF 0 ENDMDL MODEL 1888 REMARK Name = DCSD002106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.099 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ENDROOT TORSDOF 0 ENDMDL MODEL 1889 REMARK Name = DCSD002108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.301 -1.045 -0.101 0.00 0.00 +0.198 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.663 -1.868 0.591 0.00 0.00 -0.194 N ATOM 3 H LIG 1 -0.654 -1.855 1.606 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.617 -2.628 -0.073 0.00 0.00 +0.260 C ATOM 5 O LIG 1 -1.744 -2.684 -1.295 0.00 0.00 -0.272 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.545 -3.355 0.893 0.00 0.00 +0.180 C BRANCH 6 7 ATOM 7 N LIG 1 -2.361 -4.768 0.677 0.00 0.00 -0.122 NA ATOM 8 H LIG 1 -1.451 -5.108 0.419 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -3.078 -5.405 0.981 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 -3.994 -2.929 0.668 0.00 0.00 +0.142 C BRANCH 10 11 ATOM 11 C LIG 1 -4.399 -1.563 1.237 0.00 0.00 +0.367 C ATOM 12 O LIG 1 -3.520 -0.940 1.892 0.00 0.00 -0.246 OA ATOM 13 O LIG 1 -5.586 -1.222 0.963 0.00 0.00 -0.246 OA ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 0.616 0.235 0.662 0.00 0.00 +0.337 C ATOM 15 O LIG 1 0.172 0.462 1.784 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 1.415 1.076 -0.052 0.00 0.00 -0.443 OA ATOM 17 C LIG 1 1.743 2.313 0.588 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 18 ATOM 18 C LIG 1 1.573 -1.830 -0.455 0.00 0.00 +0.059 C BRANCH 18 22 ATOM 19 C LIG 1 3.820 -3.233 2.934 0.00 0.00 +0.000 A ATOM 20 C LIG 1 2.821 -4.033 2.380 0.00 0.00 -0.000 A ATOM 21 C LIG 1 2.092 -3.578 1.281 0.00 0.00 -0.004 A ATOM 22 C LIG 1 2.363 -2.323 0.736 0.00 0.00 -0.020 A ATOM 23 C LIG 1 3.363 -1.523 1.290 0.00 0.00 -0.004 A ATOM 24 C LIG 1 4.091 -1.978 2.389 0.00 0.00 -0.000 A ENDBRANCH 18 22 ENDBRANCH 1 18 TORSDOF 9 ENDMDL MODEL 1890 REMARK Name = DCSD002109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.009 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.111 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.293 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.075 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.732 -1.087 4.097 0.00 0.00 +0.081 N ATOM 8 O LIG 1 2.233 -0.130 4.732 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 1.173 -2.051 4.670 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 3 10 ATOM 10 C LIG 1 3.978 -2.284 2.721 0.00 0.00 +0.240 C ATOM 11 O LIG 1 4.942 -2.799 2.152 0.00 0.00 -0.283 OA ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 1891 REMARK Name = DCSD002110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.076 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.290 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.566 0.225 2.786 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.019 -2.214 -0.078 0.00 0.00 +0.081 N ATOM 9 O LIG 1 4.940 -2.744 0.589 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 4.037 -2.184 -1.332 0.00 0.00 -0.576 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 1892 REMARK Name = DCSD002111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.015 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.304 N ATOM 8 C LIG 1 -0.387 0.066 4.084 0.00 0.00 +0.112 C ATOM 9 C LIG 1 -1.408 0.716 1.897 0.00 0.00 +0.112 C ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.234 C ATOM 11 O LIG 1 4.992 -2.769 0.486 0.00 0.00 -0.283 OA ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 1893 REMARK Name = DCSD002113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.935 1.582 -0.988 0.00 0.00 +0.211 C ATOM 2 S LIG 1 2.396 2.264 -1.434 0.00 0.00 -0.012 S ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 0.884 0.415 -0.274 0.00 0.00 -0.101 N ATOM 4 H LIG 1 1.729 -0.072 0.005 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 -0.001 -0.001 -0.002 0.00 0.00 +0.000 HD ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 N LIG 1 -0.260 2.169 -1.321 0.00 0.00 -0.104 N ATOM 7 H LIG 1 -0.284 3.035 -1.850 0.00 0.00 +0.000 HD BRANCH 6 8 ATOM 8 N LIG 1 -1.468 1.607 -0.953 0.00 0.00 +0.006 NA ATOM 9 H LIG 1 -1.339 0.596 -0.969 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -2.131 1.817 -1.699 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 1 6 TORSDOF 3 ENDMDL MODEL 1894 REMARK Name = DCSD002114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.135 -0.236 -2.594 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.607 -0.598 -2.813 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -1.907 -2.090 -2.990 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -3.398 -2.398 -3.149 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 -3.634 -3.900 -3.330 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 -5.109 -4.270 -3.517 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 -5.343 -5.774 -3.675 0.00 0.00 +0.000 C BRANCH 7 8 ATOM 8 C LIG 1 -6.809 -6.137 -3.932 0.00 0.00 +0.000 C BRANCH 8 10 ATOM 9 C LIG 1 -8.522 -7.949 -4.294 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -7.044 -7.637 -4.118 0.00 0.00 +0.000 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 0.112 1.272 -2.513 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 1.593 1.635 -2.352 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 1.837 3.143 -2.245 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 3.322 3.509 -2.144 0.00 0.00 +0.006 C BRANCH 14 15 ATOM 15 C LIG 1 3.570 5.021 -2.114 0.00 0.00 +0.061 C BRANCH 15 16 ATOM 16 C LIG 1 5.045 5.387 -2.002 0.00 0.00 +0.109 C BRANCH 16 17 ATOM 17 N LIG 1 5.218 6.859 -1.968 0.00 0.00 +0.311 N ATOM 18 C LIG 1 6.706 7.235 -1.920 0.00 0.00 +0.171 C ATOM 19 C LIG 1 4.535 7.461 -0.731 0.00 0.00 +0.171 C ATOM 20 C LIG 1 4.603 7.511 -3.215 0.00 0.00 +0.171 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 15 ENDMDL MODEL 1895 REMARK Name = DCSD002115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.030 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.156 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.312 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.152 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.296 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.077 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.922 -2.252 2.761 0.00 0.00 +0.083 N ATOM 8 O LIG 1 4.895 -1.546 3.115 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 3.836 -3.467 3.053 0.00 0.00 -0.576 OA ENDBRANCH 3 7 BRANCH 5 10 ATOM 10 N LIG 1 -0.335 0.100 2.640 0.00 0.00 +0.081 N ATOM 11 O LIG 1 -0.354 0.070 3.894 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 -1.256 0.629 1.972 0.00 0.00 -0.576 OA ENDBRANCH 5 10 BRANCH 2 13 ATOM 13 N LIG 1 4.003 -2.205 -0.098 0.00 0.00 -0.123 N ATOM 14 H LIG 1 4.743 -2.631 0.438 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 N LIG 1 4.206 -1.954 -1.433 0.00 0.00 +0.004 NA ATOM 16 H LIG 1 5.030 -1.362 -1.529 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 4.438 -2.834 -1.890 0.00 0.00 +0.000 HD ENDBRANCH 13 15 ENDBRANCH 2 13 TORSDOF 4 ENDMDL MODEL 1896 REMARK Name = DCSD002116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.001 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.017 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.089 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.018 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.001 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.001 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 4.323 -2.005 -1.197 0.00 0.00 -0.128 N ATOM 12 H LIG 1 4.037 -1.050 -1.196 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 5.254 -2.275 -1.429 0.00 0.00 +0.000 HD ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 1897 REMARK Name = DCSD002117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.078 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.306 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.159 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.036 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.059 A ATOM 6 CL LIG 1 -0.568 0.223 2.785 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.010 -2.208 -0.103 0.00 0.00 +0.082 N ATOM 9 O LIG 1 3.943 -3.414 -0.437 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 5.002 -1.493 -0.375 0.00 0.00 -0.576 OA ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 N LIG 1 3.915 -2.249 2.755 0.00 0.00 -0.122 N ATOM 12 H LIG 1 4.710 -2.618 2.278 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.876 -2.206 3.752 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 1898 REMARK Name = DCSD002118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.005 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.099 2.641 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.628 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.121 C ATOM 11 CL LIG 1 5.162 -0.986 -0.742 0.00 0.00 -0.108 Cl ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 1899 REMARK Name = DCSD002119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.273 C ATOM 2 O LIG 1 1.157 -0.208 4.754 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 2.440 -2.150 4.769 0.00 0.00 -0.121 N ATOM 4 H LIG 1 2.899 -2.833 4.173 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 2.546 -2.341 6.151 0.00 0.00 +0.366 C ATOM 6 O LIG 1 2.054 -1.613 7.010 0.00 0.00 -0.247 OA ATOM 7 N LIG 1 3.285 -3.471 6.456 0.00 0.00 -0.068 N ATOM 8 H LIG 1 3.454 -3.744 7.418 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.684 -4.060 5.732 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 13 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.056 A ATOM 14 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.005 A ATOM 15 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDBRANCH 1 13 TORSDOF 1 ENDMDL MODEL 1900 REMARK Name = DCSD002120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.701 0.403 0.521 0.00 0.00 +0.107 C ATOM 2 N LIG 1 1.197 0.940 -0.743 0.00 0.00 -0.215 NA ATOM 3 H LIG 1 1.962 0.962 -1.417 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.127 0.095 -1.274 0.00 0.00 +0.106 C ATOM 5 C LIG 1 -1.011 -0.066 -0.256 0.00 0.00 +0.090 C ATOM 6 N LIG 1 -0.498 -0.606 1.009 0.00 0.00 -0.216 NA ATOM 7 H LIG 1 -1.258 -0.640 1.690 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -2.090 -1.001 -0.797 0.00 0.00 +0.020 C ATOM 9 C LIG 1 0.574 0.236 1.539 0.00 0.00 +0.107 C ENDROOT TORSDOF 0 ENDMDL MODEL 1901 REMARK Name = DCSD002121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.070 -8.303 3.642 0.00 0.00 +0.000 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -5.465 -7.414 5.537 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -4.959 -8.513 4.843 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -5.276 -9.806 5.258 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -6.098 -10.001 6.368 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -6.604 -8.902 7.063 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -6.287 -7.608 6.647 0.00 0.00 +0.000 A BRANCH 6 8 ATOM 8 S LIG 1 -7.631 -9.145 8.453 0.00 0.00 +0.000 S ATOM 9 O LIG 1 -7.358 -7.976 9.303 0.00 0.00 +0.000 OA ATOM 10 O LIG 1 -7.204 -10.421 9.050 0.00 0.00 +0.000 OA ATOM 11 O LIG 1 -8.987 -9.184 7.884 0.00 0.00 -1.000 OA ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 C LIG 1 -4.843 -8.210 2.321 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 -3.934 -7.911 1.124 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 -4.684 -7.827 -0.209 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C LIG 1 -3.830 -7.471 -1.433 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 -4.590 -7.321 -2.755 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 -3.705 -6.872 -3.920 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 -4.489 -6.649 -5.219 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 C LIG 1 -3.598 -6.219 -6.388 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 -4.379 -5.935 -7.675 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 -3.485 -5.533 -8.848 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -4.303 -5.272 -10.104 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 12 ENDMDL MODEL 1902 REMARK Name = DCSD002123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.007 -0.479 0.605 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.860 -0.878 1.641 0.00 0.00 +0.021 A ATOM 3 C LIG 1 2.308 -1.107 2.913 0.00 0.00 +0.100 A ATOM 4 N LIG 1 2.915 -1.500 4.084 0.00 0.00 -0.228 NA ATOM 5 C LIG 1 1.945 -1.563 4.967 0.00 0.00 +0.156 A ATOM 6 N LIG 1 0.736 -1.230 4.423 0.00 0.00 -0.228 N ATOM 7 H LIG 1 -0.153 -1.207 4.907 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.940 -0.931 3.100 0.00 0.00 +0.100 A ATOM 9 C LIG 1 0.072 -0.534 2.083 0.00 0.00 +0.021 A ATOM 10 C LIG 1 0.638 -0.310 0.824 0.00 0.00 +0.002 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 2.067 -1.941 6.388 0.00 0.00 +0.160 C ATOM 12 CL LIG 1 2.791 -0.621 7.345 0.00 0.00 -0.105 Cl ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 1903 REMARK Name = DCSD002124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.194 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.042 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.743 -1.090 4.037 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 0.933 -0.652 4.342 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 3 9 ATOM 9 C LIG 1 3.996 -2.292 2.757 0.00 0.00 +0.212 C BRANCH 9 10 ATOM 10 O LIG 1 4.817 -1.282 3.329 0.00 0.00 -0.215 OA ATOM 11 H LIG 1 5.528 -1.738 3.808 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 3 ENDMDL MODEL 1904 REMARK Name = DCSD002125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.611 -1.833 -7.515 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.239 -1.153 -7.525 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 1.108 -0.033 -6.489 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -0.271 0.630 -6.481 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 -0.324 1.788 -5.481 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 -1.689 2.477 -5.498 0.00 0.00 +0.000 C BRANCH 6 8 ATOM 7 C LIG 1 -3.096 4.321 -4.513 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -1.752 3.611 -4.476 0.00 0.00 +0.000 C ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 2.694 -2.923 -8.587 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 4.075 -3.578 -8.684 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 4.200 -4.733 -9.684 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 5.591 -5.338 -9.815 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 S LIG 1 5.673 -6.623 -11.021 0.00 0.00 +0.000 S ATOM 14 O LIG 1 4.716 -7.611 -10.523 0.00 0.00 -0.330 OA ATOM 15 O LIG 1 7.073 -7.042 -10.970 0.00 0.00 -0.330 OA ATOM 16 O LIG 1 5.276 -5.949 -12.257 0.00 0.00 -0.330 OA ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 11 ENDMDL MODEL 1905 REMARK Name = DCSD002126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.186 -2.044 4.077 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.422 -2.120 2.636 0.00 0.00 -0.264 NA ATOM 3 C LIG 1 0.177 -0.971 1.947 0.00 0.00 +0.092 C ATOM 4 C LIG 1 -0.080 -1.047 0.440 0.00 0.00 +0.106 C ATOM 5 N LIG 1 -1.511 -1.131 0.139 0.00 0.00 -0.215 NA ATOM 6 H LIG 1 -1.643 -1.239 -0.866 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -2.105 -2.273 0.838 0.00 0.00 +0.106 C ATOM 8 C LIG 1 -1.860 -2.204 2.347 0.00 0.00 +0.092 C ENDBRANCH 1 2 BRANCH 1 12 ATOM 9 C LIG 1 3.726 -0.432 4.862 0.00 0.00 +0.000 A ATOM 10 C LIG 1 2.629 0.422 4.752 0.00 0.00 -0.000 A ATOM 11 C LIG 1 1.361 -0.101 4.497 0.00 0.00 -0.003 A ATOM 12 C LIG 1 1.190 -1.478 4.353 0.00 0.00 -0.004 A ATOM 13 C LIG 1 2.288 -2.332 4.463 0.00 0.00 -0.003 A ATOM 14 C LIG 1 3.556 -1.809 4.718 0.00 0.00 -0.000 A ENDBRANCH 1 12 BRANCH 1 15 ATOM 15 C LIG 1 -0.433 -3.387 4.732 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -0.214 -4.563 4.016 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -0.442 -5.800 4.619 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -0.889 -5.860 5.939 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -1.108 -4.684 6.655 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -0.880 -3.447 6.052 0.00 0.00 -0.003 A ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 1906 REMARK Name = DCSD002127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.072 A ATOM 2 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.035 A ATOM 3 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.138 A ATOM 4 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.021 A ATOM 5 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.001 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.017 A ENDROOT BRANCH 3 11 ATOM 11 S LIG 1 4.638 -1.868 -1.328 0.00 0.00 +0.141 S ATOM 12 O LIG 1 3.924 -1.122 -2.370 0.00 0.00 -0.140 OA ATOM 13 O LIG 1 5.725 -2.713 -1.837 0.00 0.00 -0.140 OA ATOM 14 O LIG 1 4.992 -1.088 -0.137 0.00 0.00 -0.043 OA ENDBRANCH 3 11 BRANCH 1 15 ATOM 15 N LIG 1 2.413 -0.233 -0.810 0.00 0.00 -0.212 N ATOM 16 H LIG 1 2.728 -0.320 -1.770 0.00 0.00 +0.000 HD BRANCH 15 20 ATOM 17 C LIG 1 3.625 3.314 1.075 0.00 0.00 +0.000 A ATOM 18 C LIG 1 2.857 2.382 1.771 0.00 0.00 +0.001 A ATOM 19 C LIG 1 2.454 1.202 1.145 0.00 0.00 +0.017 A ATOM 20 C LIG 1 2.819 0.956 -0.179 0.00 0.00 +0.070 A ATOM 21 C LIG 1 3.588 1.889 -0.875 0.00 0.00 +0.017 A ATOM 22 C LIG 1 3.991 3.068 -0.248 0.00 0.00 +0.001 A ENDBRANCH 15 20 ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 1907 REMARK Name = DCSD002128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.009 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.173 C ATOM 8 O LIG 1 5.194 -2.304 0.347 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 3.787 -2.802 -1.457 0.00 0.00 +0.077 C ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 -0.334 0.099 2.640 0.00 0.00 +0.081 N ATOM 11 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 -1.256 0.628 1.973 0.00 0.00 -0.576 OA ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 1908 REMARK Name = DCSD002129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.057 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.284 C ATOM 8 O LIG 1 4.975 -2.780 0.521 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 4.040 -2.181 -1.485 0.00 0.00 -0.084 N ATOM 10 H LIG 1 4.796 -2.580 -2.032 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.263 -1.737 -1.963 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.128 N ATOM 13 H LIG 1 -0.323 0.116 3.636 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -1.039 0.560 2.110 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 1909 REMARK Name = DCSD002130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.307 0.504 -1.636 0.00 0.00 +0.022 A ATOM 2 C LIG 1 2.541 0.244 -2.207 0.00 0.00 +0.081 A ATOM 3 N LIG 1 3.073 0.827 -3.372 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 4.245 0.290 -3.532 0.00 0.00 +0.095 C ATOM 5 C LIG 1 4.648 -0.735 -2.476 0.00 0.00 +0.000 C ATOM 6 C LIG 1 3.419 -0.681 -1.629 0.00 0.00 +0.018 A ATOM 7 C LIG 1 3.090 -1.370 -0.477 0.00 0.00 +0.043 A ATOM 8 C LIG 1 1.847 -1.113 0.105 0.00 0.00 +0.196 A ATOM 9 C LIG 1 0.963 -0.184 -0.469 0.00 0.00 +0.044 A ENDROOT BRANCH 8 10 ATOM 10 O LIG 1 1.485 -1.772 1.242 0.00 0.00 -0.287 OA ATOM 11 H LIG 1 0.601 -1.491 1.524 0.00 0.00 +0.000 HD ENDBRANCH 8 10 BRANCH 5 12 ATOM 12 C LIG 1 4.907 -2.091 -3.106 0.00 0.00 +0.049 C BRANCH 12 13 ATOM 13 C LIG 1 6.178 -2.119 -3.951 0.00 0.00 +0.114 C BRANCH 13 14 ATOM 14 N LIG 1 6.401 -3.403 -4.557 0.00 0.00 -0.131 NA ATOM 15 H LIG 1 5.612 -3.930 -4.900 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 7.338 -3.669 -4.816 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 4 ENDMDL MODEL 1910 REMARK Name = DCSD002131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.487 -1.873 0.947 0.00 0.00 +0.017 A ATOM 2 C LIG 1 1.051 -3.112 0.722 0.00 0.00 +0.077 A ATOM 3 N LIG 1 1.213 -4.154 1.638 0.00 0.00 -0.173 N ATOM 4 H LIG 1 0.916 -4.101 2.605 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.823 -5.244 1.044 0.00 0.00 +0.308 C ATOM 6 O LIG 1 2.138 -6.329 1.481 0.00 0.00 -0.265 OA ATOM 7 C LIG 1 2.064 -4.824 -0.403 0.00 0.00 +0.252 C ATOM 8 O LIG 1 2.584 -5.521 -1.240 0.00 0.00 -0.282 OA ATOM 9 C LIG 1 1.549 -3.463 -0.529 0.00 0.00 +0.059 A ATOM 10 C LIG 1 1.512 -2.610 -1.610 0.00 0.00 +0.010 A ATOM 11 C LIG 1 0.943 -1.352 -1.399 0.00 0.00 +0.030 A ATOM 12 I LIG 1 0.840 0.005 -2.974 0.00 0.00 -0.043 I ATOM 13 C LIG 1 0.436 -0.987 -0.135 0.00 0.00 +0.007 A ENDROOT TORSDOF 0 ENDMDL MODEL 1911 REMARK Name = DCSD002132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ARG A 1 -2.718 -0.379 -0.226 0.00 0.00 +0.198 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 -2.603 2.099 -0.205 0.00 0.00 +0.265 C ATOM 3 O UNK A 0 -1.653 2.165 0.571 0.00 0.00 -0.268 OA ATOM 4 N ARG A 1 -3.185 0.922 -0.648 0.00 0.00 -0.192 N ATOM 5 H ARG A 1 -4.008 0.948 -1.240 0.00 0.00 +0.000 HD BRANCH 2 9 ATOM 6 C UNK A 0 -4.366 5.713 -1.659 0.00 0.00 +0.000 A ATOM 7 C UNK A 0 -4.456 4.541 -2.410 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -3.881 3.362 -1.936 0.00 0.00 +0.005 A ATOM 9 C UNK A 0 -3.216 3.355 -0.710 0.00 0.00 +0.055 A ATOM 10 C UNK A 0 -3.126 4.526 0.042 0.00 0.00 +0.005 A ATOM 11 C UNK A 0 -3.701 5.705 -0.433 0.00 0.00 +0.000 A ENDBRANCH 2 9 ENDBRANCH 1 4 BRANCH 1 12 ATOM 12 C ARG A 1 -3.906 -1.353 -0.118 0.00 0.00 +0.384 C ATOM 13 OXT ARG A 1 -5.022 -0.794 0.091 0.00 0.00 -0.244 OA ATOM 14 O ARG A 1 -3.642 -2.580 -0.253 0.00 0.00 -0.244 OA ENDBRANCH 1 12 BRANCH 1 15 ATOM 15 CB ARG A 1 -1.600 -0.888 -1.145 0.00 0.00 +0.037 C BRANCH 15 16 ATOM 16 CG ARG A 1 -2.070 -1.073 -2.595 0.00 0.00 +0.049 C BRANCH 16 17 ATOM 17 CD ARG A 1 -0.945 -1.524 -3.521 0.00 0.00 +0.221 C BRANCH 17 18 ATOM 18 NE ARG A 1 -0.392 -2.792 -3.134 0.00 0.00 -0.086 N ATOM 19 HE ARG A 1 -0.755 -3.297 -2.313 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CZ ARG A 1 0.659 -3.421 -3.831 0.00 0.00 +0.535 C ATOM 21 NH2 ARG A 1 1.213 -2.814 -4.954 0.00 0.00 +0.135 N ATOM 22 HH21 ARG A 1 0.873 -1.915 -5.288 0.00 0.00 +0.000 HD ATOM 23 HH22 ARG A 1 1.972 -3.252 -5.470 0.00 0.00 +0.000 HD BRANCH 20 24 ATOM 24 NH1 ARG A 1 1.157 -4.650 -3.410 0.00 0.00 +0.135 N ATOM 25 HH11 ARG A 1 1.915 -5.119 -3.899 0.00 0.00 +0.000 HD ATOM 26 HH12 ARG A 1 0.772 -5.116 -2.592 0.00 0.00 +0.000 HD ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 9 ENDMDL MODEL 1912 REMARK Name = DCSD002133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.748 2.315 0.042 0.00 0.00 +0.194 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 5.514 2.216 -1.697 0.00 0.00 +0.265 C ATOM 3 O LIG 1 4.747 2.334 -2.649 0.00 0.00 -0.268 OA ATOM 4 N LIG 1 5.146 2.194 -0.371 0.00 0.00 -0.192 N ATOM 5 H LIG 1 5.814 2.030 0.364 0.00 0.00 +0.000 HD BRANCH 2 9 ATOM 6 C LIG 1 9.700 1.752 -2.434 0.00 0.00 +0.000 A ATOM 7 C LIG 1 9.261 2.298 -1.227 0.00 0.00 +0.000 A ATOM 8 C LIG 1 7.895 2.449 -0.987 0.00 0.00 +0.005 A ATOM 9 C LIG 1 6.969 2.055 -1.953 0.00 0.00 +0.055 A ATOM 10 C LIG 1 7.409 1.509 -3.159 0.00 0.00 +0.005 A ATOM 11 C LIG 1 8.775 1.358 -3.399 0.00 0.00 +0.000 A ENDBRANCH 2 9 ENDBRANCH 1 4 BRANCH 1 12 ATOM 12 C LIG 1 3.145 0.920 0.033 0.00 0.00 +0.337 C ATOM 13 O LIG 1 3.746 -0.113 0.300 0.00 0.00 -0.248 OA BRANCH 12 14 ATOM 14 O LIG 1 1.824 1.005 -0.310 0.00 0.00 -0.447 OA BRANCH 14 15 ATOM 15 C LIG 1 1.116 -0.238 -0.351 0.00 0.00 +0.209 C ATOM 16 C LIG 1 -0.322 0.026 -0.745 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 1 12 BRANCH 1 17 ATOM 17 C LIG 1 3.618 2.928 1.443 0.00 0.00 +0.037 C BRANCH 17 18 ATOM 18 C LIG 1 4.136 4.369 1.529 0.00 0.00 +0.049 C BRANCH 18 19 ATOM 19 C LIG 1 3.908 4.952 2.923 0.00 0.00 +0.221 C BRANCH 19 20 ATOM 20 N LIG 1 4.387 6.329 2.981 0.00 0.00 -0.086 N ATOM 21 H LIG 1 4.801 6.756 2.152 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 C LIG 1 4.303 7.105 4.140 0.00 0.00 +0.535 C ATOM 23 N LIG 1 3.743 6.555 5.289 0.00 0.00 +0.135 N ATOM 24 H LIG 1 3.394 5.600 5.300 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 3.668 7.095 6.148 0.00 0.00 +0.000 HD BRANCH 22 26 ATOM 26 N LIG 1 4.767 8.416 4.172 0.00 0.00 +0.135 N ATOM 27 H LIG 1 4.710 8.986 5.011 0.00 0.00 +0.000 HD ATOM 28 H LIG 1 5.182 8.843 3.347 0.00 0.00 +0.000 HD ENDBRANCH 22 26 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 11 ENDMDL MODEL 1913 REMARK Name = DCSD002134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.718 -0.379 -0.226 0.00 0.00 +0.200 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.906 -1.353 -0.118 0.00 0.00 +0.382 C ATOM 3 O LIG 1 -4.136 -1.765 1.056 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -4.512 -1.624 -1.191 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -3.185 0.922 -0.648 0.00 0.00 -0.068 NA ATOM 6 H LIG 1 -3.226 1.105 -1.669 0.00 0.00 +0.000 HD BRANCH 5 7 ATOM 7 S LIG 1 -3.040 2.288 0.383 0.00 0.00 +0.077 S ATOM 8 O LIG 1 -3.425 3.489 -0.333 0.00 0.00 -0.152 OA ATOM 9 O LIG 1 -3.649 1.975 1.662 0.00 0.00 -0.152 OA BRANCH 7 15 ATOM 10 C LIG 1 0.879 3.177 -0.072 0.00 0.00 -0.003 A ATOM 11 C LIG 1 1.472 2.490 0.987 0.00 0.00 -0.022 A ATOM 12 C LIG 1 2.949 2.556 1.185 0.00 0.00 +0.031 C ATOM 13 C LIG 1 0.685 1.741 1.861 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -0.696 1.678 1.675 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.290 2.365 0.616 0.00 0.00 +0.123 A ATOM 16 C LIG 1 -0.502 3.115 -0.258 0.00 0.00 +0.020 A ENDBRANCH 7 15 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 17 ATOM 17 C LIG 1 -1.600 -0.888 -1.145 0.00 0.00 +0.035 C BRANCH 17 18 ATOM 18 C LIG 1 -0.723 -1.951 -0.468 0.00 0.00 +0.049 C BRANCH 18 19 ATOM 19 C LIG 1 0.354 -2.499 -1.400 0.00 0.00 +0.221 C BRANCH 19 20 ATOM 20 N LIG 1 1.263 -1.480 -1.846 0.00 0.00 -0.086 N ATOM 21 H LIG 1 1.159 -1.053 -2.778 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 C LIG 1 2.333 -1.003 -1.063 0.00 0.00 +0.535 C ATOM 23 N LIG 1 2.550 -1.521 0.210 0.00 0.00 +0.135 N ATOM 24 H LIG 1 1.947 -2.244 0.594 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 3.317 -1.189 0.790 0.00 0.00 +0.000 HD BRANCH 22 26 ATOM 26 N LIG 1 3.183 -0.015 -1.547 0.00 0.00 +0.135 N ATOM 27 H LIG 1 3.961 0.342 -0.998 0.00 0.00 +0.000 HD ATOM 28 H LIG 1 3.050 0.381 -2.474 0.00 0.00 +0.000 HD ENDBRANCH 22 26 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 10 ENDMDL MODEL 1914 REMARK Name = DCSD002135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 0.955 -0.530 -0.007 0.00 0.00 +0.135 C ENDROOT BRANCH 1 5 ATOM 2 C UNK 1 1.335 3.627 1.219 0.00 0.00 +0.000 A ATOM 3 C UNK 1 1.096 3.313 -0.119 0.00 0.00 -0.000 A ATOM 4 C UNK 1 0.975 1.980 -0.512 0.00 0.00 -0.002 A ATOM 5 C UNK 1 1.092 0.961 0.433 0.00 0.00 +0.003 A ATOM 6 C UNK 1 1.331 1.275 1.771 0.00 0.00 -0.002 A ATOM 7 C UNK 1 1.452 2.608 2.164 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 1.888 -1.505 0.779 0.00 0.00 +0.003 A ATOM 9 C UNK 1 1.496 -2.827 0.988 0.00 0.00 -0.002 A ATOM 10 C UNK 1 2.328 -3.699 1.690 0.00 0.00 -0.000 A ATOM 11 C UNK 1 3.553 -3.248 2.182 0.00 0.00 +0.000 A ATOM 12 C UNK 1 3.945 -1.926 1.973 0.00 0.00 -0.000 A ATOM 13 C UNK 1 3.113 -1.054 1.271 0.00 0.00 -0.002 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C UNK 1 -0.562 -0.870 0.125 0.00 0.00 +0.003 A ATOM 15 C UNK 1 -1.062 -1.376 1.325 0.00 0.00 -0.002 A ATOM 16 C UNK 1 -2.418 -1.680 1.444 0.00 0.00 -0.000 A ATOM 17 C UNK 1 -3.275 -1.479 0.361 0.00 0.00 +0.000 A ATOM 18 C UNK 1 -2.775 -0.974 -0.839 0.00 0.00 -0.000 A ATOM 19 C UNK 1 -1.419 -0.669 -0.957 0.00 0.00 -0.002 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 N UNK 1 1.378 -0.679 -1.381 0.00 0.00 -0.196 N ATOM 21 H UNK 1 0.693 -1.026 -2.046 0.00 0.00 +0.000 HD ATOM 22 C UNK 1 2.655 -0.367 -1.823 0.00 0.00 +0.244 C ATOM 23 O UNK 1 3.563 0.065 -1.118 0.00 0.00 -0.273 OA BRANCH 22 24 ATOM 24 C UNK 1 2.813 -0.640 -3.311 0.00 0.00 +0.117 C BRANCH 24 25 ATOM 25 C UNK 1 4.201 -0.285 -3.849 0.00 0.00 +0.203 C BRANCH 25 26 ATOM 26 N UNK 1 4.299 -0.678 -5.238 0.00 0.00 -0.120 NA ATOM 27 H UNK 1 5.001 -0.248 -5.812 0.00 0.00 +0.000 HD ATOM 28 H UNK 1 3.813 -1.501 -5.542 0.00 0.00 +0.000 HD ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C UNK 1 4.594 1.198 -3.703 0.00 0.00 +0.382 C ATOM 30 O UNK 1 5.648 1.394 -3.031 0.00 0.00 -0.244 OA ATOM 31 O UNK 1 3.837 2.038 -4.263 0.00 0.00 -0.244 OA ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 1 20 TORSDOF 8 ENDMDL MODEL 1915 REMARK Name = DCSD002136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.859 -3.375 0.064 0.00 0.00 +0.012 A ATOM 2 C LIG 1 2.686 -4.583 -0.150 0.00 0.00 +0.069 C ATOM 3 C LIG 1 3.732 -4.021 -1.142 0.00 0.00 +0.137 C ATOM 4 O LIG 1 3.239 -2.759 -1.679 0.00 0.00 -0.483 OA ATOM 5 C LIG 1 3.942 -4.973 -2.321 0.00 0.00 +0.044 C ATOM 6 C LIG 1 5.072 -3.741 -0.452 0.00 0.00 +0.044 C ATOM 7 C LIG 1 2.212 -2.396 -0.849 0.00 0.00 +0.130 A ATOM 8 C LIG 1 1.563 -1.177 -0.901 0.00 0.00 +0.009 A ATOM 9 C LIG 1 1.966 -0.147 -1.900 0.00 0.00 +0.034 C ATOM 10 C LIG 1 0.530 -0.949 0.010 0.00 0.00 -0.005 A ATOM 11 C LIG 1 -0.191 0.364 -0.016 0.00 0.00 +0.032 C ATOM 12 C LIG 1 0.167 -1.937 0.940 0.00 0.00 +0.114 A ATOM 13 C LIG 1 0.832 -3.165 0.968 0.00 0.00 -0.005 A ATOM 14 C LIG 1 0.459 -4.239 1.933 0.00 0.00 +0.032 C ENDROOT BRANCH 12 15 ATOM 15 S LIG 1 -1.139 -1.631 2.074 0.00 0.00 +0.080 S ATOM 16 CL LIG 1 -0.336 -0.182 3.273 0.00 0.00 +0.060 Cl ATOM 17 O LIG 1 -2.242 -0.992 1.389 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -1.312 -2.801 2.909 0.00 0.00 -0.153 OA ENDBRANCH 12 15 TORSDOF 1 ENDMDL MODEL 1916 REMARK Name = DCSD002138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.333 0.990 -3.645 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -5.096 -0.221 -3.462 0.00 0.00 -0.120 NA ATOM 3 H LIG 1 -4.904 -0.800 -2.663 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -5.928 -0.359 -4.009 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -4.411 1.481 -5.085 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -4.468 0.717 -6.043 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -4.408 2.841 -5.168 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.477 3.385 -6.491 0.00 0.00 +0.136 C ATOM 9 C LIG 1 -3.258 2.905 -7.278 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -4.469 4.907 -6.364 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.772 2.907 -7.146 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 -2.873 0.788 -3.232 0.00 0.00 +0.140 C BRANCH 12 13 ATOM 13 C LIG 1 -2.174 2.087 -2.891 0.00 0.00 +0.319 C ATOM 14 O LIG 1 -2.717 3.090 -2.449 0.00 0.00 -0.250 OA BRANCH 13 15 ATOM 15 O LIG 1 -0.842 1.957 -3.171 0.00 0.00 -0.456 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.042 3.115 -2.911 0.00 0.00 +0.136 C ATOM 17 C LIG 1 -0.554 4.265 -3.776 0.00 0.00 +0.044 C ATOM 18 C LIG 1 1.400 2.768 -3.276 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -0.152 3.459 -1.426 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 8 ENDMDL MODEL 1917 REMARK Name = DCSD002139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.693 -2.912 -5.179 0.00 0.00 +0.198 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 3.199 -4.881 -5.376 0.00 0.00 +0.242 C ATOM 3 O LIG 1 3.517 -4.953 -4.195 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 2.344 -3.954 -5.941 0.00 0.00 -0.196 N ATOM 5 H LIG 1 2.164 -4.007 -6.939 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 3.756 -5.866 -6.350 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C LIG 1 1.553 -1.641 -6.036 0.00 0.00 +0.384 C ATOM 8 OXT LIG 1 2.197 -0.627 -5.648 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 0.790 -1.768 -7.038 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 0.357 -3.403 -4.609 0.00 0.00 +0.045 C BRANCH 10 11 ATOM 11 C LIG 1 -0.303 -2.375 -3.685 0.00 0.00 +0.112 C BRANCH 11 12 ATOM 12 C LIG 1 0.589 -2.008 -2.520 0.00 0.00 +0.317 C ATOM 13 O LIG 1 1.011 -0.886 -2.280 0.00 0.00 -0.250 OA BRANCH 12 14 ATOM 14 O LIG 1 0.837 -3.132 -1.783 0.00 0.00 -0.456 OA BRANCH 14 15 ATOM 15 C LIG 1 1.669 -2.943 -0.633 0.00 0.00 +0.136 C ATOM 16 C LIG 1 3.029 -2.422 -1.097 0.00 0.00 +0.044 C ATOM 17 C LIG 1 1.819 -4.299 0.053 0.00 0.00 +0.044 C ATOM 18 C LIG 1 0.990 -1.941 0.299 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 1918 REMARK Name = DCSD002140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.510 -1.787 -4.844 0.00 0.00 +0.042 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.351 -0.903 -3.602 0.00 0.00 +0.112 C BRANCH 2 3 ATOM 3 C LIG 1 1.123 -1.275 -2.801 0.00 0.00 +0.317 C ATOM 4 O LIG 1 0.326 -2.154 -3.098 0.00 0.00 -0.250 OA BRANCH 3 5 ATOM 5 O LIG 1 1.053 -0.469 -1.700 0.00 0.00 -0.456 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.066 -0.700 -0.837 0.00 0.00 +0.136 C ATOM 7 C LIG 1 -1.349 -0.460 -1.631 0.00 0.00 +0.044 C ATOM 8 C LIG 1 0.039 0.284 0.326 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -0.000 -2.140 -0.330 0.00 0.00 +0.044 C ENDBRANCH 5 6 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 3.709 -1.423 -5.728 0.00 0.00 +0.191 C BRANCH 10 11 ATOM 11 N LIG 1 3.573 -0.112 -6.309 0.00 0.00 -0.121 NA ATOM 12 H LIG 1 4.397 0.370 -6.625 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.658 0.213 -6.573 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 5.027 -1.587 -4.985 0.00 0.00 +0.335 C ATOM 15 O LIG 1 5.816 -0.661 -4.824 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 5.211 -2.861 -4.539 0.00 0.00 -0.443 OA ATOM 17 C LIG 1 6.431 -3.102 -3.830 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 8 ENDMDL MODEL 1919 REMARK Name = DCSD002141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.837 -1.788 -1.329 0.00 0.00 +0.127 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -1.381 -6.049 -2.068 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -1.776 -5.200 -3.102 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -1.923 -3.833 -2.865 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -1.673 -3.315 -1.593 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.278 -4.165 -0.560 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -1.132 -5.531 -0.797 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -2.117 -0.997 -2.642 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -1.054 -0.488 -3.389 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -1.304 0.220 -4.564 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -2.616 0.420 -4.993 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -3.678 -0.089 -4.246 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -3.429 -0.798 -3.071 0.00 0.00 -0.002 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 -2.905 -1.506 -0.231 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.191 -0.193 0.143 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -4.147 0.060 1.126 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -4.818 -1.000 1.736 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.533 -2.313 1.362 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -3.577 -2.566 0.379 0.00 0.00 -0.002 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 N LIG 1 -0.558 -1.304 -0.807 0.00 0.00 -0.301 N ATOM 21 C LIG 1 -0.453 -0.169 0.128 0.00 0.00 +0.093 C ATOM 22 C LIG 1 1.044 -0.172 0.275 0.00 0.00 +0.080 C ATOM 23 N LIG 1 1.634 -1.096 -0.421 0.00 0.00 -0.228 NA ATOM 24 C LIG 1 0.615 -1.757 -1.060 0.00 0.00 +0.179 C BRANCH 22 25 ATOM 25 C LIG 1 1.754 0.812 1.148 0.00 0.00 +0.078 C BRANCH 25 26 ATOM 26 C LIG 1 1.326 0.635 2.603 0.00 0.00 +0.196 C BRANCH 26 27 ATOM 27 N LIG 1 1.558 1.844 3.354 0.00 0.00 -0.121 NA ATOM 28 H LIG 1 1.397 2.732 2.910 0.00 0.00 +0.000 HD ATOM 29 H LIG 1 1.676 1.783 4.351 0.00 0.00 +0.000 HD ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 2.037 -0.559 3.225 0.00 0.00 +0.335 C ATOM 31 O LIG 1 2.786 -0.455 4.190 0.00 0.00 -0.248 OA BRANCH 30 32 ATOM 32 O LIG 1 1.741 -1.726 2.585 0.00 0.00 -0.443 OA ATOM 33 C LIG 1 2.372 -2.899 3.108 0.00 0.00 +0.256 C ENDBRANCH 30 32 ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 20 TORSDOF 9 ENDMDL MODEL 1920 REMARK Name = DCSD002142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.793 -5.191 -0.906 0.00 0.00 +0.335 C ATOM 2 O LIG 1 3.701 -5.462 -0.130 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 2.787 -5.449 -2.248 0.00 0.00 -0.443 OA BRANCH 3 4 ATOM 4 C LIG 1 3.959 -6.090 -2.759 0.00 0.00 +0.235 C BRANCH 4 8 ATOM 5 C LIG 1 3.498 -6.693 -6.981 0.00 0.00 +0.000 A ATOM 6 C LIG 1 4.073 -5.516 -6.503 0.00 0.00 -0.000 A ATOM 7 C LIG 1 4.223 -5.320 -5.130 0.00 0.00 -0.001 A ATOM 8 C LIG 1 3.798 -6.302 -4.235 0.00 0.00 +0.021 A ATOM 9 C LIG 1 3.223 -7.479 -4.713 0.00 0.00 -0.001 A ATOM 10 C LIG 1 3.074 -7.675 -6.086 0.00 0.00 -0.000 A ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 C LIG 1 1.516 -4.465 -0.530 0.00 0.00 +0.190 C BRANCH 11 12 ATOM 12 N LIG 1 1.178 -4.899 0.801 0.00 0.00 -0.121 NA ATOM 13 H LIG 1 0.548 -4.340 1.353 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 1.406 -5.838 1.082 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 1.729 -2.951 -0.619 0.00 0.00 +0.030 C BRANCH 15 16 ATOM 16 C LIG 1 2.061 -2.428 -2.031 0.00 0.00 +0.002 C ATOM 17 C LIG 1 2.317 -0.921 -2.049 0.00 0.00 +0.000 C ATOM 18 C LIG 1 0.916 -2.767 -2.990 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 1921 REMARK Name = DCSD002143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.516 -4.465 -0.530 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.178 -4.899 0.801 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 0.548 -4.340 1.353 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 1.406 -5.838 1.082 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.793 -5.191 -0.906 0.00 0.00 +0.334 C ATOM 6 O LIG 1 3.701 -5.462 -0.130 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 2.787 -5.449 -2.248 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 3.959 -6.090 -2.759 0.00 0.00 +0.136 C ATOM 9 C LIG 1 5.162 -5.184 -2.499 0.00 0.00 +0.044 C ATOM 10 C LIG 1 3.756 -6.295 -4.258 0.00 0.00 +0.044 C ATOM 11 C LIG 1 4.126 -7.434 -2.050 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 1.729 -2.951 -0.619 0.00 0.00 +0.030 C BRANCH 12 13 ATOM 13 C LIG 1 2.061 -2.428 -2.031 0.00 0.00 +0.002 C ATOM 14 C LIG 1 2.317 -0.921 -2.049 0.00 0.00 +0.000 C ATOM 15 C LIG 1 0.916 -2.767 -2.990 0.00 0.00 +0.000 C ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1922 REMARK Name = DCSD002144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.674 -0.870 -3.616 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.533 -0.417 -4.373 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 -0.338 0.569 -4.419 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 0.155 -1.089 -4.668 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -2.807 0.148 -3.669 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -2.749 1.168 -4.349 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -3.863 -0.211 -2.887 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 -4.973 0.693 -2.885 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 -2.168 -2.232 -4.117 0.00 0.00 +0.030 C BRANCH 9 10 ATOM 10 C LIG 1 -2.626 -2.193 -5.579 0.00 0.00 +0.004 C BRANCH 10 11 ATOM 11 C LIG 1 -3.055 -3.583 -6.061 0.00 0.00 +0.021 C BRANCH 11 12 ATOM 12 C LIG 1 -3.525 -3.586 -7.513 0.00 0.00 +0.109 C BRANCH 12 13 ATOM 13 N LIG 1 -3.904 -4.894 -7.973 0.00 0.00 -0.131 NA ATOM 14 H LIG 1 -4.547 -4.976 -8.745 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -3.377 -5.696 -7.665 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 8 ENDMDL MODEL 1923 REMARK Name = DCSD002145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.058 -3.582 -6.060 0.00 0.00 +0.024 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.626 -2.193 -5.579 0.00 0.00 +0.004 C BRANCH 2 3 ATOM 3 C LIG 1 -2.231 -2.219 -4.098 0.00 0.00 +0.030 C BRANCH 3 4 ATOM 4 C LIG 1 -1.736 -0.858 -3.595 0.00 0.00 +0.190 C BRANCH 4 5 ATOM 5 N LIG 1 -0.557 -0.435 -4.309 0.00 0.00 -0.121 NA ATOM 6 H LIG 1 -0.343 0.547 -4.359 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 0.132 -1.122 -4.564 0.00 0.00 +0.000 HD ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 C LIG 1 -2.848 0.178 -3.710 0.00 0.00 +0.335 C ATOM 9 O LIG 1 -2.744 1.187 -4.401 0.00 0.00 -0.248 OA BRANCH 8 10 ATOM 10 O LIG 1 -3.943 -0.153 -2.970 0.00 0.00 -0.443 OA ATOM 11 C LIG 1 -5.036 0.770 -3.027 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 -3.466 -3.599 -7.530 0.00 0.00 +0.119 C BRANCH 12 13 ATOM 13 N LIG 1 -4.586 -2.742 -7.808 0.00 0.00 -0.169 N ATOM 14 H LIG 1 -4.397 -1.774 -8.064 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -5.906 -3.152 -7.748 0.00 0.00 +0.421 C ATOM 16 O LIG 1 -6.288 -4.280 -7.456 0.00 0.00 -0.225 OA BRANCH 15 17 ATOM 17 O LIG 1 -6.732 -2.111 -8.065 0.00 0.00 -0.441 OA BRANCH 17 18 ATOM 18 C LIG 1 -8.135 -2.397 -8.042 0.00 0.00 +0.138 C ATOM 19 C LIG 1 -8.423 -3.497 -9.063 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -8.873 -1.113 -8.413 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -8.516 -2.849 -6.633 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 10 ENDMDL MODEL 1924 REMARK Name = DCSD002146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -2.584 -5.838 0.429 0.00 0.00 +0.421 C ATOM 2 O UNK A 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.169 N ATOM 4 H UNK A 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C UNK A 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C UNK A 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C UNK A 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C UNK A 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C UNK A 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C UNK A 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C UNK A 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C UNK A 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C UNK A 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C UNK A 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C UNK A 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C UNK A 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C UNK A 1 -5.546 -6.477 -0.963 0.00 0.00 +0.024 C BRANCH 21 22 ATOM 22 C UNK A 1 -5.778 -7.982 -0.794 0.00 0.00 +0.004 C BRANCH 22 23 ATOM 23 C UNK A 1 -6.310 -8.609 -2.089 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 C UNK A 1 -6.498 -10.127 -1.977 0.00 0.00 +0.198 C BRANCH 24 25 ATOM 25 N UNK A 1 -5.237 -10.787 -1.726 0.00 0.00 -0.196 N ATOM 26 H UNK A 1 -4.960 -10.950 -0.762 0.00 0.00 +0.000 HD ATOM 27 C UNK A 0 -4.390 -11.207 -2.733 0.00 0.00 +0.242 C ATOM 28 O UNK A 0 -4.576 -11.086 -3.938 0.00 0.00 -0.273 OA ATOM 29 C UNK A 0 -3.141 -11.862 -2.244 0.00 0.00 +0.096 C ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C UNK A 1 -7.528 -10.532 -0.906 0.00 0.00 +0.384 C ATOM 31 O UNK A 1 -7.343 -11.645 -0.340 0.00 0.00 -0.244 OA ATOM 32 O UNK A 1 -8.453 -9.687 -0.727 0.00 0.00 -0.244 OA ENDBRANCH 24 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 10 ENDMDL MODEL 1925 REMARK Name = DCSD002148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.754 -1.268 0.194 0.00 0.00 +0.175 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.000 -2.740 0.505 0.00 0.00 +0.277 C ATOM 3 O LIG 1 1.378 -3.355 1.369 0.00 0.00 -0.270 OA ATOM 4 N LIG 1 2.958 -3.290 -0.332 0.00 0.00 -0.091 N ATOM 5 H LIG 1 3.450 -2.747 -1.035 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 N LIG 1 3.262 -4.630 -0.213 0.00 0.00 +0.007 NA ATOM 7 H LIG 1 2.401 -5.106 0.056 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 3.488 -4.967 -1.149 0.00 0.00 +0.000 HD ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 N LIG 1 2.131 -0.517 1.365 0.00 0.00 -0.123 NA ATOM 10 H LIG 1 2.893 -0.847 1.933 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 1.771 0.415 1.484 0.00 0.00 +0.000 HD ENDBRANCH 1 9 BRANCH 1 12 ATOM 12 C LIG 1 0.288 -1.042 -0.192 0.00 0.00 +0.055 C BRANCH 12 16 ATOM 13 C LIG 1 -0.519 -2.034 -4.297 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.648 -3.007 -3.306 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.387 -2.685 -1.974 0.00 0.00 -0.004 A ATOM 16 C LIG 1 0.005 -1.390 -1.633 0.00 0.00 -0.020 A ATOM 17 C LIG 1 0.134 -0.417 -2.624 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -0.128 -0.739 -3.956 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 1 12 TORSDOF 5 ENDMDL MODEL 1926 REMARK Name = DCSD002149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.223 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.111 4.949 4.441 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -1.940 4.313 4.857 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -1.931 2.934 5.063 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -3.093 2.190 4.854 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -4.263 2.825 4.438 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -4.272 4.205 4.232 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.154 N ATOM 9 H LIG 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.296 0.230 3.407 0.00 0.00 +0.422 C ATOM 11 O LIG 1 -1.798 0.854 2.478 0.00 0.00 -0.225 OA BRANCH 10 12 ATOM 12 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 0.562 -0.396 2.073 0.00 0.00 +0.138 C ATOM 14 C LIG 1 -0.346 -1.018 1.014 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.855 -1.197 2.208 0.00 0.00 +0.044 C ATOM 16 C LIG 1 0.867 1.064 1.740 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 8 BRANCH 1 17 ATOM 17 C LIG 1 -3.459 0.404 6.535 0.00 0.00 +0.389 C ATOM 18 OXT LIG 1 -4.503 -0.285 6.714 0.00 0.00 -0.243 OA ATOM 19 O LIG 1 -2.672 0.899 7.394 0.00 0.00 -0.243 OA ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 1927 REMARK Name = DCSD002150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.475 -0.545 -1.173 0.00 0.00 +0.333 C ATOM 2 O LIG 1 -1.979 -1.294 -1.999 0.00 0.00 -0.249 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.194 -0.850 -0.419 0.00 0.00 +0.171 C ATOM 4 N LIG 1 0.277 -2.148 -0.899 0.00 0.00 -0.208 NA ATOM 5 H LIG 1 -0.515 -2.688 -1.257 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.177 -1.886 -2.017 0.00 0.00 +0.089 C ATOM 7 C LIG 1 1.930 -0.654 -1.558 0.00 0.00 +0.021 C ATOM 8 C LIG 1 0.896 0.149 -0.779 0.00 0.00 +0.030 C ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 O LIG 1 -1.954 0.671 -0.784 0.00 0.00 -0.455 OA BRANCH 9 10 ATOM 10 C LIG 1 -3.166 1.087 -1.421 0.00 0.00 +0.136 C ATOM 11 C LIG 1 -2.918 1.181 -2.925 0.00 0.00 +0.044 C ATOM 12 C LIG 1 -3.539 2.454 -0.851 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -4.255 0.060 -1.111 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 1928 REMARK Name = DCSD002151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -1.984 -1.422 2.131 0.00 0.00 +0.227 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 -2.645 -3.449 3.410 0.00 0.00 +0.242 C ATOM 3 O UNK A 0 -3.723 -3.031 3.817 0.00 0.00 -0.273 OA ATOM 4 N UNK A 1 -1.750 -2.767 2.608 0.00 0.00 -0.193 N ATOM 5 H UNK A 1 -0.888 -3.232 2.342 0.00 0.00 +0.000 HD ATOM 6 C UNK A 0 -2.200 -4.824 3.782 0.00 0.00 +0.096 C ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C UNK A 1 -1.429 -1.226 0.707 0.00 0.00 +0.387 C ATOM 8 O UNK A 1 -1.145 -0.042 0.374 0.00 0.00 -0.244 OA ATOM 9 O UNK A 1 -1.339 -2.288 0.025 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C UNK A 1 -1.517 -0.406 3.170 0.00 0.00 +0.175 C BRANCH 10 11 ATOM 11 O UNK A 1 -0.108 -0.445 3.333 0.00 0.00 -0.356 OA BRANCH 11 12 ATOM 12 C UNK A 1 0.328 0.505 4.305 0.00 0.00 +0.093 C ATOM 13 C UNK A 1 -0.066 1.903 3.830 0.00 0.00 +0.030 C ATOM 14 C UNK A 1 1.846 0.385 4.417 0.00 0.00 +0.030 C ATOM 15 C UNK A 1 -0.337 0.176 5.640 0.00 0.00 +0.030 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 1929 REMARK Name = DCSD002152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.131 0.468 -2.398 0.00 0.00 +0.338 C ATOM 2 O LIG 1 -0.804 -0.276 -2.120 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 1.120 0.841 -1.539 0.00 0.00 -0.443 OA BRANCH 3 4 ATOM 4 C LIG 1 1.029 0.303 -0.215 0.00 0.00 +0.235 C BRANCH 4 8 ATOM 5 C LIG 1 4.332 1.746 2.112 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.138 2.465 2.076 0.00 0.00 -0.000 A ATOM 7 C LIG 1 2.064 1.996 1.319 0.00 0.00 -0.001 A ATOM 8 C LIG 1 2.184 0.808 0.599 0.00 0.00 +0.021 A ATOM 9 C LIG 1 3.379 0.088 0.635 0.00 0.00 -0.001 A ATOM 10 C LIG 1 4.453 0.558 1.391 0.00 0.00 -0.000 A ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 CA LIG 1 0.301 1.093 -3.777 0.00 0.00 +0.223 C BRANCH 11 12 ATOM 12 N LIG 1 -0.691 0.621 -4.710 0.00 0.00 -0.118 NA ATOM 13 H1 LIG 1 -0.872 1.157 -5.542 0.00 0.00 +0.000 HD ATOM 14 H2 LIG 1 -1.033 -0.321 -4.624 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 0.291 2.615 -3.695 0.00 0.00 +0.212 C BRANCH 15 16 ATOM 16 O LIG 1 1.567 3.093 -3.286 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 1.504 4.061 -3.252 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 1930 REMARK Name = DCSD002153 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.201 1.922 -1.688 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.297 1.642 -0.322 0.00 0.00 +0.001 A ATOM 3 C LIG 1 1.325 0.838 0.247 0.00 0.00 +0.014 A ATOM 4 C LIG 1 1.145 0.368 1.622 0.00 0.00 -0.001 A ATOM 5 C LIG 1 0.029 -0.381 1.589 0.00 0.00 +0.082 A ATOM 6 N LIG 1 -0.544 -0.444 0.297 0.00 0.00 -0.243 N ATOM 7 C LIG 1 -1.845 -1.237 -0.061 0.00 0.00 +0.421 C ATOM 8 O LIG 1 -2.229 -1.205 -1.219 0.00 0.00 -0.223 OA ATOM 9 C LIG 1 0.278 0.326 -0.538 0.00 0.00 +0.070 A ATOM 10 C LIG 1 0.165 0.590 -1.889 0.00 0.00 +0.018 A ATOM 11 C LIG 1 1.147 1.402 -2.462 0.00 0.00 +0.002 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 2.040 0.691 2.754 0.00 0.00 +0.059 C BRANCH 12 13 ATOM 13 CA LIG 1 3.153 -0.350 2.972 0.00 0.00 +0.199 C BRANCH 13 14 ATOM 14 N LIG 1 4.044 0.067 4.034 0.00 0.00 -0.120 NA ATOM 15 H1 LIG 1 4.602 -0.627 4.495 0.00 0.00 +0.000 HD ATOM 16 H2 LIG 1 4.235 1.045 4.147 0.00 0.00 +0.000 HD ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 2.629 -1.770 3.254 0.00 0.00 +0.382 C ATOM 18 OXT LIG 1 3.003 -2.640 2.415 0.00 0.00 -0.244 OA ATOM 19 O LIG 1 1.900 -1.909 4.275 0.00 0.00 -0.244 OA ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 4 12 BRANCH 7 20 ATOM 20 O LIG 1 -2.411 -1.887 0.988 0.00 0.00 -0.440 OA BRANCH 20 21 ATOM 21 C LIG 1 -3.601 -2.619 0.682 0.00 0.00 +0.138 C ATOM 22 C LIG 1 -4.652 -1.642 0.158 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -4.080 -3.281 1.973 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -3.266 -3.675 -0.370 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 7 20 TORSDOF 6 ENDMDL MODEL 1931 REMARK Name = DCSD002154 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.269 2.526 3.391 0.00 0.00 -0.001 A ATOM 2 C LIG 1 -4.760 3.398 2.420 0.00 0.00 -0.020 A ATOM 3 C LIG 1 -4.093 3.534 1.203 0.00 0.00 -0.001 A ATOM 4 C LIG 1 -2.934 2.797 0.957 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -2.443 1.925 1.928 0.00 0.00 +0.174 A ATOM 6 C LIG 1 -3.111 1.789 3.145 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -5.998 4.187 2.683 0.00 0.00 +0.057 C BRANCH 7 8 ATOM 8 CA LIG 1 -7.279 3.465 2.247 0.00 0.00 +0.199 C BRANCH 8 9 ATOM 9 N LIG 1 -8.457 4.305 2.588 0.00 0.00 -0.120 NA ATOM 10 H1 LIG 1 -9.280 4.144 2.071 0.00 0.00 +0.000 HD ATOM 11 H2 LIG 1 -8.408 4.817 3.428 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 -7.446 3.220 0.741 0.00 0.00 +0.382 C ATOM 13 OXT LIG 1 -7.661 2.027 0.390 0.00 0.00 -0.244 OA ATOM 14 O LIG 1 -7.340 4.258 0.025 0.00 0.00 -0.244 OA ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 O LIG 1 -1.302 1.200 1.686 0.00 0.00 -0.341 OA BRANCH 15 16 ATOM 16 S LIG 1 -1.008 -0.276 2.333 0.00 0.00 +0.152 S ATOM 17 O LIG 1 -0.403 -0.071 3.642 0.00 0.00 -0.131 OA ATOM 18 O LIG 1 -2.198 -1.100 2.179 0.00 0.00 -0.131 OA BRANCH 16 19 ATOM 19 C LIG 1 0.212 -0.976 1.298 0.00 0.00 +0.145 A ATOM 20 C LIG 1 -0.165 -1.734 0.190 0.00 0.00 +0.022 A ATOM 21 C LIG 1 0.810 -2.295 -0.635 0.00 0.00 -0.003 A ATOM 22 C LIG 1 2.161 -2.098 -0.352 0.00 0.00 -0.022 A ATOM 23 C LIG 1 3.203 -2.697 -1.235 0.00 0.00 +0.031 C ATOM 24 C LIG 1 2.538 -1.339 0.756 0.00 0.00 -0.003 A ATOM 25 C LIG 1 1.563 -0.778 1.582 0.00 0.00 +0.022 A ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 7 ENDMDL MODEL 1932 REMARK Name = DCSD002155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.083 -2.930 -3.658 0.00 0.00 +0.334 C ATOM 2 O LIG 1 -1.093 -2.829 -3.993 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 1.098 -3.331 -4.474 0.00 0.00 -0.455 OA BRANCH 3 4 ATOM 4 C LIG 1 0.726 -3.651 -5.819 0.00 0.00 +0.136 C ATOM 5 C LIG 1 -0.277 -4.803 -5.785 0.00 0.00 +0.044 C ATOM 6 C LIG 1 1.995 -4.066 -6.561 0.00 0.00 +0.044 C ATOM 7 C LIG 1 0.109 -2.410 -6.461 0.00 0.00 +0.044 C ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 0.567 -2.612 -2.248 0.00 0.00 +0.190 C BRANCH 8 9 ATOM 9 N LIG 1 -0.492 -2.062 -1.438 0.00 0.00 -0.121 NA ATOM 10 H LIG 1 -0.390 -2.061 -0.438 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -1.208 -1.513 -1.881 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 1.244 -3.838 -1.598 0.00 0.00 +0.029 C ATOM 13 C LIG 1 0.244 -4.872 -1.070 0.00 0.00 +0.002 C ATOM 14 C LIG 1 2.200 -3.416 -0.478 0.00 0.00 +0.002 C ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1933 REMARK Name = DCSD002156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.011 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.209 C BRANCH 7 8 ATOM 8 O LIG 1 3.673 -3.484 -0.678 0.00 0.00 -0.215 OA ATOM 9 H LIG 1 4.449 -3.847 -1.135 0.00 0.00 +0.000 HD ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.464 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.645 -0.492 3.871 0.00 0.00 +0.319 C BRANCH 11 12 ATOM 12 C LIG 1 -2.143 -0.301 4.046 0.00 0.00 +0.408 C ATOM 13 O LIG 1 -2.483 0.354 5.070 0.00 0.00 -0.241 OA ATOM 14 O LIG 1 -2.860 -0.828 3.149 0.00 0.00 -0.241 OA ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 5 ENDMDL MODEL 1934 REMARK Name = DCSD002157 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK 1 0.493 -0.638 -3.289 0.00 0.00 -0.084 N ATOM 2 H UNK 1 -0.443 -0.359 -3.615 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C UNK 1 1.407 -1.055 -4.283 0.00 0.00 +0.568 C ATOM 4 N UNK 1 2.695 -1.448 -3.912 0.00 0.00 +0.138 N ATOM 5 H UNK 1 3.383 -1.755 -4.595 0.00 0.00 +0.000 HD ATOM 6 H UNK 1 2.984 -1.439 -2.937 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 N UNK 1 1.081 -1.094 -5.647 0.00 0.00 +0.272 N ATOM 8 H UNK 1 1.792 -1.406 -6.307 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 N UNK 1 -0.220 -0.721 -6.238 0.00 0.00 +0.276 N ATOM 10 O UNK 1 -0.285 -0.834 -7.466 0.00 0.00 +0.087 OA ATOM 11 O UNK 1 -1.119 -0.336 -5.486 0.00 0.00 -0.539 OA ENDBRANCH 7 9 ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 C UNK 1 0.816 -0.594 -1.890 0.00 0.00 +0.221 C BRANCH 12 13 ATOM 13 C UNK 1 -0.327 -0.036 -1.046 0.00 0.00 +0.049 C BRANCH 13 14 ATOM 14 C UNK 1 -1.600 -0.888 -1.145 0.00 0.00 +0.034 C BRANCH 14 15 ATOM 15 C UNK 1 -2.730 -0.359 -0.252 0.00 0.00 +0.194 C BRANCH 15 16 ATOM 16 C UNK 1 -2.340 -0.277 1.236 0.00 0.00 +0.382 C ATOM 17 O UNK 1 -2.404 0.887 1.728 0.00 0.00 -0.244 OA ATOM 18 O UNK 1 -2.013 -1.362 1.792 0.00 0.00 -0.244 OA ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 N UNK 1 -3.928 -1.153 -0.405 0.00 0.00 -0.121 NA ATOM 20 H UNK 1 -4.617 -1.135 0.326 0.00 0.00 +0.000 HD ATOM 21 H UNK 1 -4.142 -1.537 -1.307 0.00 0.00 +0.000 HD ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 9 ENDMDL MODEL 1935 REMARK Name = DCSD002158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.748 2.315 0.042 0.00 0.00 +0.196 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 5.146 2.194 -0.371 0.00 0.00 -0.068 NA ATOM 3 H LIG 1 5.742 1.582 0.204 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 S LIG 1 5.895 3.442 -1.265 0.00 0.00 +0.077 S ATOM 5 O LIG 1 5.187 4.688 -1.040 0.00 0.00 -0.152 OA ATOM 6 O LIG 1 7.330 3.372 -1.067 0.00 0.00 -0.152 OA BRANCH 4 12 ATOM 7 C LIG 1 4.114 2.996 -4.869 0.00 0.00 -0.003 A ATOM 8 C LIG 1 5.006 2.168 -5.550 0.00 0.00 -0.022 A ATOM 9 C LIG 1 4.716 1.751 -6.952 0.00 0.00 +0.031 C ATOM 10 C LIG 1 6.170 1.729 -4.919 0.00 0.00 -0.003 A ATOM 11 C LIG 1 6.442 2.118 -3.607 0.00 0.00 +0.020 A ATOM 12 C LIG 1 5.549 2.947 -2.927 0.00 0.00 +0.123 A ATOM 13 C LIG 1 4.386 3.386 -3.558 0.00 0.00 +0.020 A ENDBRANCH 4 12 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 3.145 0.920 0.033 0.00 0.00 +0.335 C ATOM 15 O LIG 1 3.753 -0.112 -0.217 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 1.819 1.002 0.358 0.00 0.00 -0.443 OA ATOM 17 C LIG 1 1.115 -0.243 0.400 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 18 ATOM 18 C LIG 1 3.618 2.928 1.443 0.00 0.00 +0.035 C BRANCH 18 19 ATOM 19 C LIG 1 4.390 2.158 2.520 0.00 0.00 +0.049 C BRANCH 19 20 ATOM 20 C LIG 1 4.289 2.857 3.876 0.00 0.00 +0.221 C BRANCH 20 21 ATOM 21 N LIG 1 5.046 2.122 4.883 0.00 0.00 -0.086 N ATOM 22 H LIG 1 5.543 1.271 4.621 0.00 0.00 +0.000 HD BRANCH 21 23 ATOM 23 C LIG 1 5.126 2.539 6.214 0.00 0.00 +0.535 C ATOM 24 N LIG 1 4.462 3.697 6.606 0.00 0.00 +0.135 N ATOM 25 H LIG 1 3.921 4.245 5.941 0.00 0.00 +0.000 HD ATOM 26 H LIG 1 4.500 4.027 7.568 0.00 0.00 +0.000 HD BRANCH 23 27 ATOM 27 N LIG 1 5.854 1.823 7.158 0.00 0.00 +0.135 N ATOM 28 H LIG 1 5.915 2.119 8.128 0.00 0.00 +0.000 HD ATOM 29 H LIG 1 6.348 0.971 6.900 0.00 0.00 +0.000 HD ENDBRANCH 23 27 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 11 ENDMDL MODEL 1936 REMARK Name = DCSD002159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.093 -8.208 1.258 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.598 -6.999 1.185 0.00 0.00 +0.006 A ATOM 3 C LIG 1 0.098 -5.824 0.888 0.00 0.00 +0.073 A ATOM 4 C LIG 1 -0.604 -4.534 0.804 0.00 0.00 +0.201 A ATOM 5 O LIG 1 -1.808 -4.446 0.991 0.00 0.00 -0.286 OA ATOM 6 C LIG 1 0.218 -3.356 0.486 0.00 0.00 +0.074 A ATOM 7 C LIG 1 1.587 -3.529 0.286 0.00 0.00 +0.151 A ATOM 8 O LIG 1 2.225 -4.742 0.370 0.00 0.00 -0.453 OA ATOM 9 C LIG 1 2.386 -2.424 -0.017 0.00 0.00 +0.080 A ATOM 10 C LIG 1 1.813 -1.156 -0.120 0.00 0.00 +0.199 A ATOM 11 C LIG 1 0.443 -0.989 0.081 0.00 0.00 +0.042 A ATOM 12 C LIG 1 -0.360 -2.088 0.384 0.00 0.00 +0.009 A ATOM 13 C LIG 1 1.475 -5.853 0.666 0.00 0.00 +0.148 A ATOM 14 C LIG 1 2.161 -7.067 0.740 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.470 -8.242 1.036 0.00 0.00 +0.003 A ENDROOT BRANCH 10 16 ATOM 16 O LIG 1 2.593 -0.081 -0.416 0.00 0.00 -0.286 OA ATOM 17 H LIG 1 3.517 -0.356 -0.526 0.00 0.00 +0.000 HD ENDBRANCH 10 16 TORSDOF 1 ENDMDL MODEL 1937 REMARK Name = DCSD002160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.095 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.035 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.940 -0.499 0.626 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.897 -0.521 2.020 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.006 A ATOM 6 C LIG 1 0.745 -1.615 1.937 0.00 0.00 -0.003 A ATOM 7 C LIG 1 0.787 -1.593 0.543 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.322 -0.835 4.795 0.00 0.00 -0.006 A ATOM 9 C LIG 1 -0.020 -1.410 6.019 0.00 0.00 -0.003 A ATOM 10 C LIG 1 -1.279 -1.177 6.572 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -2.197 -0.369 5.901 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.855 0.206 4.678 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -0.596 -0.027 4.124 0.00 0.00 -0.003 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 2.389 -2.399 4.828 0.00 0.00 -0.006 A ATOM 15 C LIG 1 2.979 -2.321 6.089 0.00 0.00 -0.003 A ATOM 16 C LIG 1 3.537 -3.460 6.670 0.00 0.00 -0.000 A ATOM 17 C LIG 1 3.503 -4.678 5.990 0.00 0.00 +0.000 A ATOM 18 C LIG 1 2.912 -4.756 4.729 0.00 0.00 -0.000 A ATOM 19 C LIG 1 2.355 -3.617 4.147 0.00 0.00 -0.003 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 S LIG 1 2.876 0.378 4.852 0.00 0.00 -0.129 S BRANCH 20 21 ATOM 21 C LIG 1 1.901 1.633 4.025 0.00 0.00 +0.070 C BRANCH 21 22 ATOM 22 C LIG 1 2.674 2.935 3.871 0.00 0.00 +0.126 C BRANCH 22 23 ATOM 23 C LIG 1 1.940 4.106 3.206 0.00 0.00 +0.366 C ATOM 24 O LIG 1 0.802 3.810 2.741 0.00 0.00 -0.246 OA ATOM 25 O LIG 1 2.550 5.211 3.186 0.00 0.00 -0.246 OA ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 7 ENDMDL MODEL 1938 REMARK Name = DCSD002161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.649 -0.298 -2.706 0.00 0.00 +0.335 C ATOM 2 O LIG 1 -0.235 -1.147 -2.735 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 1.302 0.117 -1.584 0.00 0.00 -0.443 OA BRANCH 3 4 ATOM 4 C LIG 1 0.898 -0.509 -0.361 0.00 0.00 +0.235 C BRANCH 4 8 ATOM 5 C LIG 1 3.211 1.107 2.871 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.002 1.704 2.510 0.00 0.00 -0.000 A ATOM 7 C LIG 1 1.251 1.179 1.460 0.00 0.00 -0.001 A ATOM 8 C LIG 1 1.707 0.056 0.769 0.00 0.00 +0.021 A ATOM 9 C LIG 1 2.915 -0.541 1.129 0.00 0.00 -0.001 A ATOM 10 C LIG 1 3.667 -0.016 2.180 0.00 0.00 -0.000 A ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 C LIG 1 1.132 0.432 -3.952 0.00 0.00 +0.201 C BRANCH 11 12 ATOM 12 N LIG 1 0.525 -0.074 -5.157 0.00 0.00 -0.120 NA ATOM 13 H LIG 1 0.544 0.493 -5.988 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 0.280 -1.048 -5.208 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 0.950 1.944 -3.828 0.00 0.00 +0.144 C BRANCH 15 16 ATOM 16 C LIG 1 -0.468 2.515 -3.683 0.00 0.00 +0.367 C ATOM 17 O LIG 1 -1.421 1.691 -3.736 0.00 0.00 -0.246 OA ATOM 18 O LIG 1 -0.503 3.770 -3.526 0.00 0.00 -0.246 OA ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 1939 REMARK Name = DCSD002162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.777 0.335 -3.458 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.882 1.429 -3.738 0.00 0.00 -0.120 NA ATOM 3 H LIG 1 2.170 2.141 -4.388 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 0.921 1.361 -3.446 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.423 -0.392 -2.167 0.00 0.00 +0.335 C ATOM 6 O LIG 1 1.536 -0.009 -1.411 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 3.210 -1.486 -1.963 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 2.954 -2.221 -0.762 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 4.235 0.789 -3.470 0.00 0.00 +0.144 C BRANCH 9 10 ATOM 10 C LIG 1 4.707 1.806 -2.420 0.00 0.00 +0.367 C ATOM 11 O LIG 1 3.832 2.260 -1.633 0.00 0.00 -0.246 OA ATOM 12 O LIG 1 5.944 2.069 -2.478 0.00 0.00 -0.246 OA ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1940 REMARK Name = DCSD002163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.777 0.335 -3.458 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.882 1.429 -3.738 0.00 0.00 -0.120 NA ATOM 3 H LIG 1 2.170 2.141 -4.388 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 0.921 1.361 -3.446 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.423 -0.392 -2.167 0.00 0.00 +0.335 C ATOM 6 O LIG 1 1.536 -0.009 -1.411 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 3.210 -1.486 -1.963 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 2.954 -2.221 -0.762 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 4.235 0.789 -3.470 0.00 0.00 +0.144 C BRANCH 9 10 ATOM 10 C LIG 1 4.707 1.806 -2.420 0.00 0.00 +0.367 C ATOM 11 O LIG 1 3.832 2.260 -1.633 0.00 0.00 -0.246 OA ATOM 12 O LIG 1 5.944 2.069 -2.478 0.00 0.00 -0.246 OA ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1941 REMARK Name = DCSD002164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.649 -0.298 -2.706 0.00 0.00 +0.335 C ATOM 2 O LIG 1 -0.235 -1.147 -2.735 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 1.302 0.117 -1.584 0.00 0.00 -0.443 OA BRANCH 3 4 ATOM 4 C LIG 1 0.898 -0.509 -0.361 0.00 0.00 +0.235 C BRANCH 4 8 ATOM 5 C LIG 1 3.211 1.107 2.871 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.002 1.704 2.510 0.00 0.00 -0.000 A ATOM 7 C LIG 1 1.251 1.179 1.460 0.00 0.00 -0.001 A ATOM 8 C LIG 1 1.707 0.056 0.769 0.00 0.00 +0.021 A ATOM 9 C LIG 1 2.915 -0.541 1.129 0.00 0.00 -0.001 A ATOM 10 C LIG 1 3.667 -0.016 2.180 0.00 0.00 -0.000 A ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 C LIG 1 1.132 0.432 -3.952 0.00 0.00 +0.201 C BRANCH 11 12 ATOM 12 N LIG 1 0.525 -0.074 -5.157 0.00 0.00 -0.120 NA ATOM 13 H LIG 1 0.544 0.493 -5.988 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 0.280 -1.048 -5.208 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 0.950 1.944 -3.828 0.00 0.00 +0.144 C BRANCH 15 16 ATOM 16 C LIG 1 -0.468 2.515 -3.683 0.00 0.00 +0.367 C ATOM 17 O LIG 1 -1.421 1.691 -3.736 0.00 0.00 -0.246 OA ATOM 18 O LIG 1 -0.503 3.770 -3.526 0.00 0.00 -0.246 OA ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 1942 REMARK Name = DCSD002165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.767 0.323 -3.467 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.008 -0.136 -4.037 0.00 0.00 -0.120 NA ATOM 3 H LIG 1 4.197 0.047 -5.008 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 4.743 -0.444 -3.423 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.423 -0.392 -2.167 0.00 0.00 +0.335 C ATOM 6 O LIG 1 3.088 -1.324 -1.727 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 1.302 0.117 -1.584 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 0.898 -0.509 -0.361 0.00 0.00 +0.136 C ATOM 9 C LIG 1 0.602 -1.981 -0.644 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -0.359 0.207 0.128 0.00 0.00 +0.044 C ATOM 11 C LIG 1 2.029 -0.365 0.656 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 1.625 0.239 -4.478 0.00 0.00 +0.144 C BRANCH 12 13 ATOM 13 C LIG 1 1.194 -1.138 -5.004 0.00 0.00 +0.367 C ATOM 14 O LIG 1 1.861 -2.132 -4.609 0.00 0.00 -0.246 OA ATOM 15 O LIG 1 0.201 -1.101 -5.788 0.00 0.00 -0.246 OA ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1943 REMARK Name = DCSD002166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.333 0.990 -3.645 0.00 0.00 +0.222 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -5.096 -0.221 -3.462 0.00 0.00 -0.120 NA ATOM 3 H LIG 1 -4.904 -0.800 -2.663 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -5.928 -0.359 -4.009 0.00 0.00 +0.136 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -4.411 1.481 -5.085 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -4.468 0.717 -6.043 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -4.408 2.841 -5.168 0.00 0.00 -0.443 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.477 3.385 -6.491 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -4.463 4.883 -6.406 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -3.251 5.572 -6.432 0.00 0.00 -0.001 A ATOM 11 C LIG 1 -3.238 6.964 -6.353 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -4.438 7.668 -6.248 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -5.650 6.979 -6.221 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -5.663 5.587 -6.300 0.00 0.00 -0.001 A ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 15 ATOM 15 C LIG 1 -2.873 0.788 -3.232 0.00 0.00 +0.301 C BRANCH 15 16 ATOM 16 C LIG 1 -2.046 2.051 -3.358 0.00 0.00 +0.319 C ATOM 17 O LIG 1 -1.045 2.175 -4.049 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 O LIG 1 -2.597 3.019 -2.566 0.00 0.00 -0.443 OA BRANCH 18 19 ATOM 19 C LIG 1 -1.916 4.278 -2.568 0.00 0.00 +0.244 C BRANCH 19 23 ATOM 20 C LIG 1 -3.980 6.990 0.038 0.00 0.00 -0.003 A ATOM 21 C LIG 1 -2.960 6.181 0.539 0.00 0.00 -0.003 A ATOM 22 C LIG 1 -2.289 5.300 -0.309 0.00 0.00 -0.140 A ATOM 23 C LIG 1 -2.638 5.227 -1.657 0.00 0.00 +0.021 A ATOM 24 C LIG 1 -3.658 6.036 -2.158 0.00 0.00 -0.140 A ATOM 25 C LIG 1 -4.329 6.918 -1.311 0.00 0.00 -0.043 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 10 ENDMDL MODEL 1944 REMARK Name = DCSD002167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.726 2.999 -0.228 0.00 0.00 +0.319 C ATOM 2 O LIG 1 5.551 2.109 -0.068 0.00 0.00 -0.250 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 5.019 4.483 -0.159 0.00 0.00 +0.140 C BRANCH 3 4 ATOM 4 CA LIG 1 6.210 4.813 0.743 0.00 0.00 +0.205 C BRANCH 4 5 ATOM 5 C LIG 1 6.037 4.417 2.222 0.00 0.00 +0.382 C ATOM 6 OXT LIG 1 6.917 3.617 2.654 0.00 0.00 -0.244 OA ATOM 7 O LIG 1 5.057 4.929 2.830 0.00 0.00 -0.244 OA ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 N LIG 1 6.510 6.226 0.647 0.00 0.00 -0.120 NA ATOM 9 H1 LIG 1 7.036 6.658 1.384 0.00 0.00 +0.000 HD ATOM 10 H2 LIG 1 6.369 6.690 -0.231 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 O LIG 1 3.401 2.814 -0.517 0.00 0.00 -0.452 OA BRANCH 11 12 ATOM 12 C LIG 1 2.975 1.461 -0.634 0.00 0.00 +0.169 C ATOM 13 C LIG 1 1.834 1.368 -1.646 0.00 0.00 +0.044 C ATOM 14 C LIG 1 1.277 -0.049 -1.736 0.00 0.00 +0.004 C ATOM 15 C LIG 1 0.860 -0.576 -0.365 0.00 0.00 +0.000 C ATOM 16 C LIG 1 1.998 -0.482 0.648 0.00 0.00 +0.004 C ATOM 17 C LIG 1 2.555 0.935 0.737 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 1945 REMARK Name = DCSD002168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.686 -2.405 3.183 0.00 0.00 +0.140 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.561 -1.929 1.751 0.00 0.00 +0.319 C ATOM 3 O LIG 1 -1.330 -2.211 0.843 0.00 0.00 -0.250 OA BRANCH 2 4 ATOM 4 O LIG 1 0.558 -1.152 1.641 0.00 0.00 -0.456 OA BRANCH 4 5 ATOM 5 C LIG 1 0.824 -0.639 0.331 0.00 0.00 +0.136 C ATOM 6 C LIG 1 1.020 -1.816 -0.622 0.00 0.00 +0.044 C ATOM 7 C LIG 1 2.097 0.201 0.416 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -0.360 0.223 -0.103 0.00 0.00 +0.044 C ENDBRANCH 4 5 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 CA LIG 1 -2.132 -2.707 3.584 0.00 0.00 +0.205 C BRANCH 9 10 ATOM 10 C LIG 1 -3.089 -1.500 3.527 0.00 0.00 +0.382 C ATOM 11 OXT LIG 1 -4.082 -1.658 2.759 0.00 0.00 -0.244 OA ATOM 12 O LIG 1 -2.786 -0.508 4.245 0.00 0.00 -0.244 OA ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 N LIG 1 -2.153 -3.286 4.910 0.00 0.00 -0.120 NA ATOM 14 H1 LIG 1 -3.006 -3.251 5.438 0.00 0.00 +0.000 HD ATOM 15 H2 LIG 1 -1.394 -3.879 5.190 0.00 0.00 +0.000 HD ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 6 ENDMDL MODEL 1946 REMARK Name = DCSD002169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.333 0.990 -3.645 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -5.096 -0.221 -3.462 0.00 0.00 -0.120 NA ATOM 3 H LIG 1 -4.904 -0.800 -2.663 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -5.928 -0.359 -4.009 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -4.411 1.481 -5.085 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -4.468 0.717 -6.043 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -4.408 2.841 -5.168 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.477 3.385 -6.491 0.00 0.00 +0.136 C ATOM 9 C LIG 1 -3.258 2.905 -7.278 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -4.469 4.907 -6.364 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.772 2.907 -7.146 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 -2.873 0.788 -3.232 0.00 0.00 +0.140 C BRANCH 12 13 ATOM 13 C LIG 1 -2.174 2.087 -2.891 0.00 0.00 +0.319 C ATOM 14 O LIG 1 -2.717 3.090 -2.449 0.00 0.00 -0.250 OA BRANCH 13 15 ATOM 15 O LIG 1 -0.842 1.957 -3.171 0.00 0.00 -0.456 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.042 3.115 -2.911 0.00 0.00 +0.136 C ATOM 17 C LIG 1 -0.554 4.265 -3.776 0.00 0.00 +0.044 C ATOM 18 C LIG 1 1.400 2.768 -3.276 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -0.152 3.459 -1.426 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 8 ENDMDL MODEL 1947 REMARK Name = DCSD002170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.686 -2.405 3.183 0.00 0.00 +0.140 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.561 -1.929 1.751 0.00 0.00 +0.319 C ATOM 3 O LIG 1 -1.330 -2.211 0.843 0.00 0.00 -0.250 OA BRANCH 2 4 ATOM 4 O LIG 1 0.558 -1.152 1.641 0.00 0.00 -0.456 OA BRANCH 4 5 ATOM 5 C LIG 1 0.824 -0.639 0.331 0.00 0.00 +0.136 C ATOM 6 C LIG 1 1.020 -1.816 -0.622 0.00 0.00 +0.044 C ATOM 7 C LIG 1 2.097 0.201 0.416 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -0.360 0.223 -0.103 0.00 0.00 +0.044 C ENDBRANCH 4 5 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 CA LIG 1 -2.132 -2.707 3.584 0.00 0.00 +0.205 C BRANCH 9 10 ATOM 10 C LIG 1 -3.089 -1.500 3.527 0.00 0.00 +0.382 C ATOM 11 OXT LIG 1 -4.082 -1.658 2.759 0.00 0.00 -0.244 OA ATOM 12 O LIG 1 -2.786 -0.508 4.245 0.00 0.00 -0.244 OA ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 N LIG 1 -2.153 -3.286 4.910 0.00 0.00 -0.120 NA ATOM 14 H1 LIG 1 -3.006 -3.251 5.438 0.00 0.00 +0.000 HD ATOM 15 H2 LIG 1 -1.394 -3.879 5.190 0.00 0.00 +0.000 HD ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 6 ENDMDL MODEL 1948 REMARK Name = DCSD002171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.837 2.225 1.897 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.639 2.795 3.208 0.00 0.00 -0.120 NA ATOM 3 H LIG 1 3.388 3.315 3.630 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 1.707 2.841 3.583 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.827 1.127 1.583 0.00 0.00 +0.336 C ATOM 6 O LIG 1 1.019 0.713 2.408 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 1.945 0.674 0.303 0.00 0.00 -0.448 OA BRANCH 7 8 ATOM 8 C LIG 1 1.038 -0.367 -0.074 0.00 0.00 +0.209 C ATOM 9 C LIG 1 1.300 -0.752 -1.514 0.00 0.00 +0.051 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 4.278 1.751 1.692 0.00 0.00 +0.099 C BRANCH 10 11 ATOM 11 S LIG 1 4.739 0.346 2.759 0.00 0.00 -0.080 S ATOM 12 H LIG 1 5.994 0.238 2.305 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 1949 REMARK Name = DCSD002172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.837 2.225 1.897 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.674 2.542 0.766 0.00 0.00 -0.120 NA ATOM 3 H LIG 1 4.173 3.415 0.759 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 3.904 1.814 0.112 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.827 1.127 1.583 0.00 0.00 +0.336 C ATOM 6 O LIG 1 1.685 0.659 0.458 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 1.120 0.751 2.686 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 0.142 -0.273 2.477 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 2.162 3.472 2.476 0.00 0.00 +0.099 C BRANCH 9 10 ATOM 10 S LIG 1 0.950 4.232 1.345 0.00 0.00 -0.080 S ATOM 11 H LIG 1 0.605 5.229 2.170 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1950 REMARK Name = DCSD002173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 0.931 -4.040 3.645 0.00 0.00 +0.090 C ENDROOT BRANCH 1 2 ATOM 2 S UNK 1 1.826 -2.537 4.108 0.00 0.00 -0.115 S BRANCH 2 3 ATOM 3 C UNK 1 0.524 -1.318 3.802 0.00 0.00 +0.173 C BRANCH 3 6 ATOM 4 C UNK 1 0.142 1.124 3.990 0.00 0.00 +0.243 C ATOM 5 O UNK 1 -1.018 1.107 3.587 0.00 0.00 -0.273 OA ATOM 6 N UNK 1 0.964 0.019 4.129 0.00 0.00 -0.193 N ATOM 7 H UNK 1 1.910 0.152 4.474 0.00 0.00 +0.000 HD ATOM 8 C UNK 1 0.830 2.399 4.396 0.00 0.00 +0.097 C ENDBRANCH 3 6 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C UNK 1 -0.045 -4.528 4.720 0.00 0.00 +0.205 C BRANCH 9 10 ATOM 10 N UNK 1 -0.908 -5.572 4.207 0.00 0.00 -0.120 NA ATOM 11 H UNK 1 -1.391 -6.161 4.859 0.00 0.00 +0.000 HD ATOM 12 H UNK 1 -1.161 -5.553 3.237 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C UNK 1 0.579 -4.893 6.082 0.00 0.00 +0.383 C ATOM 14 O UNK 1 0.199 -4.196 7.065 0.00 0.00 -0.244 OA ATOM 15 O UNK 1 1.381 -5.871 6.066 0.00 0.00 -0.244 OA ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 6 ENDMDL MODEL 1951 REMARK Name = DCSD002174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.162 3.472 2.476 0.00 0.00 +0.088 C ENDROOT BRANCH 1 2 ATOM 2 S LIG 1 1.023 4.288 1.309 0.00 0.00 -0.133 S BRANCH 2 3 ATOM 3 C LIG 1 0.545 5.683 2.354 0.00 0.00 +0.084 C BRANCH 3 7 ATOM 4 C LIG 1 -2.243 8.294 0.394 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -2.688 7.406 1.372 0.00 0.00 -0.000 A ATOM 6 C LIG 1 -1.782 6.557 2.009 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -0.431 6.598 1.667 0.00 0.00 -0.011 A ATOM 8 C LIG 1 0.015 7.486 0.688 0.00 0.00 -0.003 A ATOM 9 C LIG 1 -0.891 8.334 0.051 0.00 0.00 -0.000 A ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 2.837 2.225 1.897 0.00 0.00 +0.201 C BRANCH 10 11 ATOM 11 N LIG 1 3.735 2.551 0.816 0.00 0.00 -0.120 NA ATOM 12 H LIG 1 4.253 3.412 0.857 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.980 1.835 0.154 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 1.820 1.159 1.506 0.00 0.00 +0.336 C ATOM 15 O LIG 1 1.722 0.723 0.363 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 1.052 0.771 2.563 0.00 0.00 -0.443 OA ATOM 17 C LIG 1 0.063 -0.225 2.281 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 1952 REMARK Name = DCSD002175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.034 -1.436 -1.599 0.00 0.00 +0.095 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 0.991 -1.191 -5.432 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.078 -0.064 -4.615 0.00 0.00 -0.000 A ATOM 4 C LIG 1 1.734 -0.143 -3.386 0.00 0.00 -0.003 A ATOM 5 C LIG 1 2.301 -1.348 -2.974 0.00 0.00 -0.006 A ATOM 6 C LIG 1 2.214 -2.475 -3.792 0.00 0.00 -0.003 A ATOM 7 C LIG 1 1.559 -2.397 -5.021 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 2.779 -2.791 -0.870 0.00 0.00 -0.006 A ATOM 9 C LIG 1 3.752 -3.320 -0.022 0.00 0.00 -0.003 A ATOM 10 C LIG 1 3.525 -4.532 0.630 0.00 0.00 -0.000 A ATOM 11 C LIG 1 2.324 -5.215 0.434 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.351 -4.686 -0.414 0.00 0.00 -0.000 A ATOM 13 C LIG 1 1.579 -3.474 -1.066 0.00 0.00 -0.003 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 4.555 -1.102 -1.716 0.00 0.00 -0.006 A ATOM 15 C LIG 1 5.226 -0.525 -0.638 0.00 0.00 -0.003 A ATOM 16 C LIG 1 6.585 -0.226 -0.742 0.00 0.00 -0.000 A ATOM 17 C LIG 1 7.272 -0.505 -1.923 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.601 -1.082 -3.001 0.00 0.00 -0.000 A ATOM 19 C LIG 1 5.242 -1.381 -2.897 0.00 0.00 -0.003 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 S LIG 1 2.322 -0.148 -0.551 0.00 0.00 -0.127 S BRANCH 20 21 ATOM 21 C LIG 1 0.597 -0.727 -0.564 0.00 0.00 +0.087 C BRANCH 21 22 ATOM 22 C LIG 1 -0.380 0.384 -0.178 0.00 0.00 +0.182 C BRANCH 22 23 ATOM 23 C LIG 1 -1.810 -0.137 -0.224 0.00 0.00 +0.279 C ATOM 24 O LIG 1 -2.369 -0.684 0.724 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -2.398 0.021 -1.461 0.00 0.00 -0.086 N ATOM 26 H LIG 1 -3.351 -0.284 -1.629 0.00 0.00 +0.000 HD ATOM 27 H LIG 1 -1.870 0.450 -2.215 0.00 0.00 +0.000 HD ENDBRANCH 22 23 BRANCH 22 28 ATOM 28 N LIG 1 -0.158 0.877 1.157 0.00 0.00 -0.122 NA ATOM 29 H LIG 1 0.787 0.986 1.487 0.00 0.00 +0.000 HD ATOM 30 H LIG 1 -0.925 1.293 1.658 0.00 0.00 +0.000 HD ENDBRANCH 22 28 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8 ENDMDL MODEL 1953 REMARK Name = DCSD002176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 SG CYS A 1 -0.557 -2.794 -2.254 0.00 0.00 -0.080 S ENDROOT BRANCH 1 2 ATOM 2 CB CYS A 1 -0.619 -1.677 -0.815 0.00 0.00 +0.102 C BRANCH 2 3 ATOM 3 CA CYS A 1 -2.042 -1.308 -0.385 0.00 0.00 +0.213 C BRANCH 3 6 ATOM 4 C UNK A 0 -2.505 0.943 -1.344 0.00 0.00 +0.422 C ATOM 5 O UNK A 0 -1.829 1.584 -0.546 0.00 0.00 -0.225 OA ATOM 6 N CYS A 1 -2.665 -0.427 -1.345 0.00 0.00 -0.158 N ATOM 7 H CYS A 1 -3.254 -0.839 -2.062 0.00 0.00 +0.000 HD BRANCH 4 8 ATOM 8 O UNK A 0 -3.218 1.491 -2.373 0.00 0.00 -0.428 OA BRANCH 8 9 ATOM 9 C UNK A 0 -3.145 2.916 -2.494 0.00 0.00 +0.237 C BRANCH 9 13 ATOM 10 C UNK A 0 -5.527 4.161 -5.838 0.00 0.00 +0.000 A ATOM 11 C UNK A 0 -6.099 4.069 -4.569 0.00 0.00 -0.000 A ATOM 12 C UNK A 0 -5.324 3.665 -3.482 0.00 0.00 -0.001 A ATOM 13 C UNK A 0 -3.978 3.351 -3.664 0.00 0.00 +0.021 A ATOM 14 C UNK A 0 -3.405 3.442 -4.932 0.00 0.00 -0.001 A ATOM 15 C UNK A 0 -4.180 3.847 -6.019 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 4 8 ENDBRANCH 3 6 BRANCH 3 16 ATOM 16 C CYS A 1 -2.953 -2.488 0.014 0.00 0.00 +0.385 C ATOM 17 OXT CYS A 1 -4.192 -2.305 -0.151 0.00 0.00 -0.244 OA ATOM 18 O CYS A 1 -2.352 -3.518 0.434 0.00 0.00 -0.244 OA ENDBRANCH 3 16 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 SG CYS A 1 1.468 -3.031 -2.496 0.00 0.00 -0.080 S BRANCH 19 20 ATOM 20 CB CYS A 1 1.798 -4.473 -1.454 0.00 0.00 +0.102 C BRANCH 20 21 ATOM 21 CA CYS A 1 1.448 -5.805 -2.123 0.00 0.00 +0.213 C BRANCH 21 22 ATOM 22 N CYS A 1 0.014 -5.969 -2.240 0.00 0.00 -0.158 N ATOM 23 H CYS A 1 -0.430 -5.699 -3.111 0.00 0.00 +0.000 HD ATOM 24 C UNK A 0 -0.780 -6.473 -1.234 0.00 0.00 +0.422 C ATOM 25 O UNK A 0 -0.393 -6.841 -0.130 0.00 0.00 -0.225 OA BRANCH 24 26 ATOM 26 O UNK A 0 -2.081 -6.503 -1.649 0.00 0.00 -0.428 OA BRANCH 26 27 ATOM 27 C UNK A 0 -3.028 -7.007 -0.700 0.00 0.00 +0.237 C BRANCH 27 28 ATOM 28 C UNK A 0 -4.399 -6.972 -1.310 0.00 0.00 +0.021 A ATOM 29 C UNK A 0 -4.872 -8.074 -2.023 0.00 0.00 -0.001 A ATOM 30 C UNK A 0 -6.146 -8.042 -2.591 0.00 0.00 -0.000 A ATOM 31 C UNK A 0 -6.946 -6.909 -2.445 0.00 0.00 +0.000 A ATOM 32 C UNK A 0 -6.473 -5.808 -1.731 0.00 0.00 -0.000 A ATOM 33 C UNK A 0 -5.199 -5.839 -1.164 0.00 0.00 -0.001 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 34 ATOM 34 C CYS A 1 2.188 -6.114 -3.441 0.00 0.00 +0.385 C ATOM 35 OXT CYS A 1 1.578 -6.868 -4.251 0.00 0.00 -0.244 OA ATOM 36 O CYS A 1 3.313 -5.551 -3.575 0.00 0.00 -0.244 OA ENDBRANCH 21 34 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 15 ENDMDL MODEL 1954 REMARK Name = DCSD002177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB GLN A 1 1.799 -0.260 1.188 0.00 0.00 +0.040 C ENDROOT BRANCH 1 2 ATOM 2 CG GLN A 1 1.058 -0.241 -0.152 0.00 0.00 +0.091 C BRANCH 2 3 ATOM 3 CD GLN A 1 1.648 0.764 -1.122 0.00 0.00 +0.261 C ATOM 4 OE1 GLN A 1 2.608 1.485 -0.864 0.00 0.00 -0.272 OA ATOM 5 NE2 GLN A 1 0.981 0.781 -2.328 0.00 0.00 -0.088 N ATOM 6 HE21 GLN A 1 1.249 1.398 -3.088 0.00 0.00 +0.000 HD ATOM 7 HE22 GLN A 1 0.194 0.154 -2.461 0.00 0.00 +0.000 HD ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 CA GLN A 1 1.249 -1.321 2.149 0.00 0.00 +0.195 C BRANCH 8 9 ATOM 9 N GLN A 1 1.938 -1.277 3.419 0.00 0.00 -0.121 NA ATOM 10 H1 GLN A 1 2.241 -0.389 3.775 0.00 0.00 +0.000 HD ATOM 11 H2 GLN A 1 1.919 -2.090 4.008 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C GLN A 1 1.302 -2.747 1.572 0.00 0.00 +0.382 C ATOM 13 OXT GLN A 1 0.198 -3.348 1.457 0.00 0.00 -0.244 OA ATOM 14 O GLN A 1 2.465 -3.145 1.271 0.00 0.00 -0.244 OA ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1955 REMARK Name = DCSD002178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.340 -0.898 2.146 0.00 0.00 +0.191 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -4.372 0.070 2.426 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 -5.189 -0.222 2.934 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -4.172 1.047 2.294 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -2.421 -0.452 1.016 0.00 0.00 +0.334 C ATOM 6 O LIG 1 -2.618 0.569 0.365 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -1.383 -1.315 0.829 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.470 -0.971 -0.219 0.00 0.00 +0.136 C ATOM 9 C LIG 1 -1.238 -0.931 -1.539 0.00 0.00 +0.044 C ATOM 10 C LIG 1 0.611 -2.049 -0.259 0.00 0.00 +0.044 C ATOM 11 C LIG 1 0.141 0.392 0.098 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 -3.928 -2.287 1.873 0.00 0.00 +0.040 C BRANCH 12 13 ATOM 13 C LIG 1 -4.722 -2.377 0.565 0.00 0.00 +0.091 C BRANCH 13 14 ATOM 14 C LIG 1 -5.247 -3.777 0.307 0.00 0.00 +0.261 C ATOM 15 O LIG 1 -5.058 -4.729 1.058 0.00 0.00 -0.272 OA ATOM 16 N LIG 1 -5.961 -3.859 -0.869 0.00 0.00 -0.088 N ATOM 17 H LIG 1 -6.372 -4.737 -1.169 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -6.078 -3.030 -1.442 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 7 ENDMDL MODEL 1956 REMARK Name = DCSD002179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLU A 1 0.882 -3.120 -1.286 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 N GLU A 1 0.417 -4.459 -1.002 0.00 0.00 -0.121 NA ATOM 3 H1 GLU A 1 -0.526 -4.587 -0.682 0.00 0.00 +0.000 HD ATOM 4 H2 GLU A 1 0.966 -5.239 -1.318 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C GLU A 1 2.421 -3.090 -1.297 0.00 0.00 +0.382 C ATOM 6 OXT GLU A 1 2.929 -2.822 -2.425 0.00 0.00 -0.244 OA ATOM 7 O GLU A 1 2.997 -3.339 -0.202 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB GLU A 1 0.267 -2.105 -0.312 0.00 0.00 +0.042 C BRANCH 8 9 ATOM 9 CG GLU A 1 0.588 -0.650 -0.660 0.00 0.00 +0.116 C BRANCH 9 10 ATOM 10 CD GLU A 1 -0.052 0.418 0.232 0.00 0.00 +0.365 C ATOM 11 OE2 GLU A 1 -0.682 -0.043 1.227 0.00 0.00 -0.246 OA ATOM 12 OE1 GLU A 1 0.131 1.618 -0.114 0.00 0.00 -0.246 OA ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1957 REMARK Name = DCSD002180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.207 2.587 -2.236 0.00 0.00 +0.191 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.539 1.718 -3.336 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 2.653 2.114 -4.254 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.848 0.780 -3.142 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.634 1.824 -1.049 0.00 0.00 +0.335 C ATOM 6 O LIG 1 1.395 0.622 -1.088 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 1.427 2.632 0.029 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 0.886 1.992 1.190 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 1.280 3.726 -2.677 0.00 0.00 +0.042 C BRANCH 9 10 ATOM 10 C LIG 1 -0.095 3.258 -3.160 0.00 0.00 +0.116 C BRANCH 10 11 ATOM 11 C LIG 1 -1.021 4.373 -3.659 0.00 0.00 +0.365 C ATOM 12 O LIG 1 -0.495 5.524 -3.645 0.00 0.00 -0.246 OA ATOM 13 O LIG 1 -2.180 4.029 -4.019 0.00 0.00 -0.246 OA ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 6 ENDMDL MODEL 1958 REMARK Name = DCSD002181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.207 2.587 -2.236 0.00 0.00 +0.191 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.175 4.013 -2.036 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 2.766 4.599 -2.602 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 1.430 4.414 -1.491 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.634 1.824 -1.049 0.00 0.00 +0.334 C ATOM 6 O LIG 1 1.287 2.378 -0.011 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 1.562 0.484 -1.286 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 1.035 -0.309 -0.218 0.00 0.00 +0.136 C ATOM 9 C LIG 1 1.936 -0.138 1.005 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.032 -1.763 -0.683 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -0.387 0.163 0.083 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 3.616 2.100 -2.594 0.00 0.00 +0.042 C BRANCH 12 13 ATOM 13 C LIG 1 4.648 2.305 -1.482 0.00 0.00 +0.116 C BRANCH 13 14 ATOM 14 C LIG 1 6.077 1.877 -1.836 0.00 0.00 +0.365 C ATOM 15 O LIG 1 6.210 1.457 -3.022 0.00 0.00 -0.246 OA ATOM 16 O LIG 1 6.943 1.988 -0.926 0.00 0.00 -0.246 OA ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 7 ENDMDL MODEL 1959 REMARK Name = DCSD002182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.556 -3.832 -5.763 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.857 -4.504 -5.286 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 -2.936 -3.944 -5.624 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -1.681 -5.549 -4.594 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 0.143 -4.703 -6.680 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 -0.392 -5.308 -7.276 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 1.120 -4.543 -6.848 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.357 -3.403 -4.609 0.00 0.00 +0.042 C BRANCH 8 9 ATOM 9 C LIG 1 -0.303 -2.375 -3.685 0.00 0.00 +0.112 C BRANCH 9 10 ATOM 10 C LIG 1 0.626 -1.935 -2.575 0.00 0.00 +0.317 C ATOM 11 O LIG 1 1.765 -2.345 -2.404 0.00 0.00 -0.250 OA BRANCH 10 12 ATOM 12 O LIG 1 -0.015 -1.006 -1.806 0.00 0.00 -0.444 OA ATOM 13 C LIG 1 0.743 -0.486 -0.709 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 6 ENDMDL MODEL 1960 REMARK Name = DCSD002183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.390 -3.339 -4.654 0.00 0.00 +0.042 C ENDROOT BRANCH 1 2 ATOM 2 CA LIG 1 -0.486 -3.691 -5.861 0.00 0.00 +0.195 C BRANCH 2 3 ATOM 3 C LIG 1 -1.799 -4.395 -5.471 0.00 0.00 +0.382 C ATOM 4 OXT LIG 1 -2.869 -3.816 -5.805 0.00 0.00 -0.244 OA ATOM 5 O LIG 1 -1.641 -5.484 -4.846 0.00 0.00 -0.244 OA ENDBRANCH 2 3 BRANCH 2 6 ATOM 6 N LIG 1 0.245 -4.498 -6.812 0.00 0.00 -0.121 NA ATOM 7 H1 LIG 1 -0.269 -5.063 -7.464 0.00 0.00 +0.000 HD ATOM 8 H2 LIG 1 1.226 -4.327 -6.939 0.00 0.00 +0.000 HD ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 -0.303 -2.375 -3.685 0.00 0.00 +0.112 C BRANCH 9 10 ATOM 10 C LIG 1 0.589 -2.008 -2.520 0.00 0.00 +0.317 C ATOM 11 O LIG 1 1.724 -2.428 -2.341 0.00 0.00 -0.250 OA BRANCH 10 12 ATOM 12 O LIG 1 -0.079 -1.133 -1.711 0.00 0.00 -0.456 OA BRANCH 12 13 ATOM 13 C LIG 1 0.643 -0.686 -0.559 0.00 0.00 +0.136 C ATOM 14 C LIG 1 0.981 -1.900 0.305 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -0.261 0.281 0.204 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.914 0.022 -1.026 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 7 ENDMDL MODEL 1961 REMARK Name = DCSD002184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.715 4.653 -1.134 0.00 0.00 +0.112 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 4.375 3.203 -1.393 0.00 0.00 +0.317 C ATOM 3 O LIG 1 4.895 2.497 -2.245 0.00 0.00 -0.250 OA BRANCH 2 4 ATOM 4 O LIG 1 3.401 2.814 -0.517 0.00 0.00 -0.452 OA BRANCH 4 5 ATOM 5 C LIG 1 2.975 1.461 -0.634 0.00 0.00 +0.169 C ATOM 6 C LIG 1 1.834 1.368 -1.646 0.00 0.00 +0.044 C ATOM 7 C LIG 1 1.277 -0.049 -1.736 0.00 0.00 +0.004 C ATOM 8 C LIG 1 0.860 -0.576 -0.365 0.00 0.00 +0.000 C ATOM 9 C LIG 1 1.998 -0.482 0.648 0.00 0.00 +0.004 C ATOM 10 C LIG 1 2.555 0.935 0.737 0.00 0.00 +0.044 C ENDBRANCH 4 5 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 5.823 5.155 -2.065 0.00 0.00 +0.042 C BRANCH 11 12 ATOM 12 CA LIG 1 6.208 6.614 -1.790 0.00 0.00 +0.195 C BRANCH 12 13 ATOM 13 C LIG 1 5.040 7.596 -1.997 0.00 0.00 +0.382 C ATOM 14 OXT LIG 1 4.694 8.277 -0.992 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 4.557 7.593 -3.166 0.00 0.00 -0.244 OA ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 N LIG 1 7.338 7.011 -2.599 0.00 0.00 -0.121 NA ATOM 17 H1 LIG 1 7.489 7.989 -2.772 0.00 0.00 +0.000 HD ATOM 18 H2 LIG 1 8.052 6.335 -2.798 0.00 0.00 +0.000 HD ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 1962 REMARK Name = DCSD002186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.761 -1.485 -5.678 0.00 0.00 +0.191 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.720 -0.164 -6.252 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 4.582 0.273 -6.533 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.836 0.212 -6.550 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 5.038 -1.726 -4.885 0.00 0.00 +0.335 C ATOM 6 O LIG 1 5.869 -0.846 -4.685 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 5.134 -3.011 -4.442 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 6.310 -3.322 -3.688 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 2.510 -1.787 -4.844 0.00 0.00 +0.042 C BRANCH 9 10 ATOM 10 C LIG 1 2.351 -0.903 -3.602 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 1.074 -1.211 -2.852 0.00 0.00 +0.317 C ATOM 12 O LIG 1 0.242 -2.043 -3.187 0.00 0.00 -0.250 OA BRANCH 11 13 ATOM 13 O LIG 1 1.005 -0.409 -1.748 0.00 0.00 -0.444 OA ATOM 14 C LIG 1 -0.158 -0.583 -0.932 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 7 ENDMDL MODEL 1963 REMARK Name = DCSD002187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.510 -1.787 -4.844 0.00 0.00 +0.042 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.351 -0.903 -3.602 0.00 0.00 +0.112 C BRANCH 2 3 ATOM 3 C LIG 1 1.123 -1.275 -2.801 0.00 0.00 +0.317 C ATOM 4 O LIG 1 0.326 -2.154 -3.098 0.00 0.00 -0.250 OA BRANCH 3 5 ATOM 5 O LIG 1 1.053 -0.469 -1.700 0.00 0.00 -0.456 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.066 -0.700 -0.837 0.00 0.00 +0.136 C ATOM 7 C LIG 1 -1.349 -0.460 -1.631 0.00 0.00 +0.044 C ATOM 8 C LIG 1 0.039 0.284 0.326 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -0.000 -2.140 -0.330 0.00 0.00 +0.044 C ENDBRANCH 5 6 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 3.709 -1.423 -5.728 0.00 0.00 +0.191 C BRANCH 10 11 ATOM 11 N LIG 1 3.573 -0.112 -6.309 0.00 0.00 -0.121 NA ATOM 12 H LIG 1 4.397 0.370 -6.625 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.658 0.213 -6.573 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 5.027 -1.587 -4.985 0.00 0.00 +0.335 C ATOM 15 O LIG 1 5.816 -0.661 -4.824 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 5.211 -2.861 -4.539 0.00 0.00 -0.443 OA ATOM 17 C LIG 1 6.431 -3.102 -3.830 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 8 ENDMDL MODEL 1964 REMARK Name = DCSD002188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLU A 1 0.882 -3.120 -1.286 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 N GLU A 1 0.417 -4.459 -1.002 0.00 0.00 -0.121 NA ATOM 3 H1 GLU A 1 -0.526 -4.587 -0.682 0.00 0.00 +0.000 HD ATOM 4 H2 GLU A 1 0.966 -5.239 -1.318 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C GLU A 1 2.421 -3.090 -1.297 0.00 0.00 +0.382 C ATOM 6 OXT GLU A 1 2.929 -2.822 -2.425 0.00 0.00 -0.244 OA ATOM 7 O GLU A 1 2.997 -3.339 -0.202 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB GLU A 1 0.267 -2.105 -0.312 0.00 0.00 +0.042 C BRANCH 8 9 ATOM 9 CG GLU A 1 0.588 -0.650 -0.660 0.00 0.00 +0.116 C BRANCH 9 10 ATOM 10 CD GLU A 1 -0.052 0.418 0.232 0.00 0.00 +0.365 C ATOM 11 OE2 GLU A 1 -0.682 -0.043 1.227 0.00 0.00 -0.246 OA ATOM 12 OE1 GLU A 1 0.131 1.618 -0.114 0.00 0.00 -0.246 OA ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1965 REMARK Name = DCSD002189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.390 -3.339 -4.654 0.00 0.00 +0.042 C ENDROOT BRANCH 1 2 ATOM 2 CA LIG 1 -0.486 -3.691 -5.861 0.00 0.00 +0.195 C BRANCH 2 3 ATOM 3 C LIG 1 -1.799 -4.395 -5.471 0.00 0.00 +0.382 C ATOM 4 OXT LIG 1 -2.869 -3.816 -5.805 0.00 0.00 -0.244 OA ATOM 5 O LIG 1 -1.641 -5.484 -4.846 0.00 0.00 -0.244 OA ENDBRANCH 2 3 BRANCH 2 6 ATOM 6 N LIG 1 0.245 -4.498 -6.812 0.00 0.00 -0.121 NA ATOM 7 H1 LIG 1 -0.269 -5.063 -7.464 0.00 0.00 +0.000 HD ATOM 8 H2 LIG 1 1.226 -4.327 -6.939 0.00 0.00 +0.000 HD ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 -0.303 -2.375 -3.685 0.00 0.00 +0.112 C BRANCH 9 10 ATOM 10 C LIG 1 0.589 -2.008 -2.520 0.00 0.00 +0.317 C ATOM 11 O LIG 1 1.724 -2.428 -2.341 0.00 0.00 -0.250 OA BRANCH 10 12 ATOM 12 O LIG 1 -0.079 -1.133 -1.711 0.00 0.00 -0.456 OA BRANCH 12 13 ATOM 13 C LIG 1 0.643 -0.686 -0.559 0.00 0.00 +0.136 C ATOM 14 C LIG 1 0.981 -1.900 0.305 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -0.261 0.281 0.204 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.914 0.022 -1.026 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 7 ENDMDL MODEL 1966 REMARK Name = DCSD002190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.116 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.005 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.003 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 2.382 0.057 4.751 0.00 0.00 -0.202 NA ATOM 9 H LIG 1 1.906 0.909 4.438 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 2.338 0.011 6.212 0.00 0.00 +0.203 C BRANCH 10 11 ATOM 11 C LIG 1 3.057 1.262 6.690 0.00 0.00 +0.382 C ATOM 12 O LIG 1 4.064 1.055 7.425 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 2.552 2.353 6.303 0.00 0.00 -0.244 OA ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1967 REMARK Name = DCSD002191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.490 -0.060 0.975 0.00 0.00 +0.263 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -0.905 4.205 0.765 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.016 3.553 -0.054 0.00 0.00 +0.021 A ATOM 4 C LIG 1 0.151 2.166 0.014 0.00 0.00 +0.135 A ATOM 5 C LIG 1 -0.636 1.432 0.902 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -1.557 2.084 1.722 0.00 0.00 -0.004 A ATOM 7 C LIG 1 -1.691 3.471 1.653 0.00 0.00 +0.021 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 O LIG 1 0.503 -0.385 1.953 0.00 0.00 -0.443 OA BRANCH 8 9 ATOM 9 C LIG 1 0.746 -1.713 2.131 0.00 0.00 +0.337 C ATOM 10 O LIG 1 0.188 -2.624 1.529 0.00 0.00 -0.248 OA BRANCH 9 11 ATOM 11 C LIG 1 1.805 -1.970 3.177 0.00 0.00 +0.219 C BRANCH 11 12 ATOM 12 N LIG 1 2.068 -3.365 3.384 0.00 0.00 -0.119 NA ATOM 13 H LIG 1 2.959 -3.650 3.762 0.00 0.00 -0.140 HD ATOM 14 H LIG 1 1.304 -4.024 3.346 0.00 0.00 -0.043 HD ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1968 REMARK Name = DCSD002192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.490 -0.060 0.975 0.00 0.00 +0.235 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -0.905 4.205 0.765 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.016 3.553 -0.054 0.00 0.00 -0.000 A ATOM 4 C LIG 1 0.151 2.166 0.014 0.00 0.00 -0.001 A ATOM 5 C LIG 1 -0.636 1.432 0.902 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -1.557 2.084 1.722 0.00 0.00 -0.001 A ATOM 7 C LIG 1 -1.691 3.471 1.653 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 O LIG 1 0.503 -0.385 1.953 0.00 0.00 -0.443 OA BRANCH 8 9 ATOM 9 C LIG 1 0.746 -1.713 2.131 0.00 0.00 +0.337 C ATOM 10 O LIG 1 0.188 -2.624 1.529 0.00 0.00 -0.248 OA BRANCH 9 11 ATOM 11 C LIG 1 1.805 -1.970 3.177 0.00 0.00 +0.218 C BRANCH 11 12 ATOM 12 N LIG 1 2.068 -3.365 3.384 0.00 0.00 -0.119 NA ATOM 13 H LIG 1 2.959 -3.650 3.762 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 1.304 -4.024 3.346 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1969 REMARK Name = DCSD002193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.108 -1.365 3.442 0.00 0.00 +0.336 C ATOM 2 O LIG 1 -1.462 -2.135 2.556 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.455 OA BRANCH 3 4 ATOM 4 C LIG 1 0.561 -0.399 2.072 0.00 0.00 +0.136 C ATOM 5 C LIG 1 1.204 -1.760 1.812 0.00 0.00 +0.044 C ATOM 6 C LIG 1 1.627 0.691 2.157 0.00 0.00 +0.044 C ATOM 7 C LIG 1 -0.465 -0.065 0.989 0.00 0.00 +0.044 C ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -1.762 -1.351 4.804 0.00 0.00 +0.218 C BRANCH 8 9 ATOM 9 N LIG 1 -2.822 -2.308 4.931 0.00 0.00 -0.119 NA ATOM 10 H LIG 1 -3.081 -2.641 5.849 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -3.428 -2.485 4.143 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1970 REMARK Name = DCSD002194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HIS A 1 -2.059 -0.078 1.887 0.00 0.00 +0.200 C ENDROOT BRANCH 1 2 ATOM 2 N HIS A 1 -3.182 0.316 2.710 0.00 0.00 -0.120 NA ATOM 3 H1 HIS A 1 -3.996 -0.269 2.728 0.00 0.00 +0.000 HD ATOM 4 H2 HIS A 1 -3.049 1.041 3.392 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C HIS A 1 -2.560 -0.822 0.636 0.00 0.00 +0.382 C ATOM 6 OXT HIS A 1 -2.211 -2.037 0.577 0.00 0.00 -0.244 OA ATOM 7 O HIS A 1 -3.257 -0.153 -0.176 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB HIS A 1 -1.169 1.126 1.558 0.00 0.00 +0.078 C BRANCH 8 11 ATOM 9 CE1 HIS A 1 1.515 0.576 -0.711 0.00 0.00 +0.199 C ATOM 10 ND1 HIS A 1 0.317 1.172 -0.415 0.00 0.00 -0.227 NA ATOM 11 CG HIS A 1 0.049 0.755 0.776 0.00 0.00 +0.082 C ATOM 12 CD2 HIS A 1 1.100 -0.157 1.313 0.00 0.00 +0.115 C ATOM 13 NE2 HIS A 1 2.049 -0.193 0.187 0.00 0.00 -0.221 NA ENDBRANCH 8 11 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1971 REMARK Name = DCSD002195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.744 0.840 2.651 0.00 0.00 +0.171 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.559 0.733 3.936 0.00 0.00 +0.278 C ATOM 3 O LIG 1 -1.584 1.603 4.804 0.00 0.00 -0.270 OA ATOM 4 N LIG 1 -2.243 -0.460 4.040 0.00 0.00 -0.086 N ATOM 5 H LIG 1 -2.825 -0.659 4.848 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 -2.164 -1.149 3.299 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 N LIG 1 -0.771 2.215 2.223 0.00 0.00 -0.123 NA ATOM 8 H LIG 1 -0.086 2.533 1.556 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -1.580 2.776 2.431 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 0.691 0.286 2.815 0.00 0.00 +0.027 C ATOM 11 C LIG 1 1.462 0.992 3.941 0.00 0.00 +0.002 C BRANCH 10 12 ATOM 12 C LIG 1 1.522 0.360 1.515 0.00 0.00 +0.002 C ATOM 13 C LIG 1 0.913 -0.408 0.350 0.00 0.00 +0.000 C ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 1972 REMARK Name = DCSD002196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.317 0.595 4.121 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.566 -0.474 5.056 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 0.905 -1.356 4.710 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 0.595 -0.265 6.040 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.574 1.674 4.727 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -1.093 1.561 5.833 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -0.716 2.749 3.901 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 -1.541 3.809 4.395 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 -0.255 0.082 2.778 0.00 0.00 +0.029 C ATOM 10 C LIG 1 -1.424 -0.892 2.983 0.00 0.00 +0.002 C BRANCH 9 11 ATOM 11 C LIG 1 0.864 -0.544 1.917 0.00 0.00 +0.002 C ATOM 12 C LIG 1 0.389 -1.015 0.549 0.00 0.00 +0.000 C ENDBRANCH 9 11 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 1973 REMARK Name = DCSD002197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.317 0.595 4.121 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.778 -0.478 4.968 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 1.221 -1.276 4.545 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 0.836 -0.326 5.960 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.684 1.490 4.845 0.00 0.00 +0.334 C ATOM 6 O LIG 1 -1.112 1.234 5.966 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -1.033 2.577 4.102 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.973 3.470 4.709 0.00 0.00 +0.136 C ATOM 9 C LIG 1 -3.267 2.703 4.979 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -2.222 4.613 3.727 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -1.371 3.999 6.010 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 -0.255 0.082 2.778 0.00 0.00 +0.029 C ATOM 13 C LIG 1 -1.253 -1.067 2.977 0.00 0.00 +0.002 C BRANCH 12 14 ATOM 14 C LIG 1 0.888 -0.316 1.819 0.00 0.00 +0.002 C ATOM 15 C LIG 1 0.405 -0.771 0.449 0.00 0.00 +0.000 C ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1974 REMARK Name = DCSD002198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 1 1.149 -3.596 1.935 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LEU A 1 0.183 -4.713 2.363 0.00 0.00 +0.382 C ATOM 3 OXT LEU A 1 0.311 -5.130 3.548 0.00 0.00 -0.244 OA ATOM 4 O LEU A 1 -0.637 -5.071 1.469 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LEU A 1 2.030 -4.078 0.892 0.00 0.00 -0.121 NA ATOM 6 H1 LEU A 1 2.486 -3.409 0.300 0.00 0.00 +0.000 HD ATOM 7 H2 LEU A 1 2.322 -5.037 0.913 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB LEU A 1 0.418 -2.332 1.462 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 CG LEU A 1 1.284 -1.056 1.414 0.00 0.00 +0.002 C ATOM 10 CD2 LEU A 1 0.514 0.153 0.881 0.00 0.00 +0.000 C ATOM 11 CD1 LEU A 1 1.825 -0.748 2.813 0.00 0.00 +0.000 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1975 REMARK Name = DCSD002199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.516 -4.465 -0.530 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.178 -4.899 0.801 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 0.548 -4.340 1.353 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 1.406 -5.838 1.082 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.793 -5.191 -0.906 0.00 0.00 +0.334 C ATOM 6 O LIG 1 3.701 -5.462 -0.130 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 2.787 -5.449 -2.248 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 3.959 -6.090 -2.759 0.00 0.00 +0.136 C ATOM 9 C LIG 1 5.162 -5.184 -2.499 0.00 0.00 +0.044 C ATOM 10 C LIG 1 3.756 -6.295 -4.258 0.00 0.00 +0.044 C ATOM 11 C LIG 1 4.126 -7.434 -2.050 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 1.729 -2.951 -0.619 0.00 0.00 +0.030 C BRANCH 12 13 ATOM 13 C LIG 1 2.061 -2.428 -2.031 0.00 0.00 +0.002 C ATOM 14 C LIG 1 2.317 -0.921 -2.049 0.00 0.00 +0.000 C ATOM 15 C LIG 1 0.916 -2.767 -2.990 0.00 0.00 +0.000 C ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1976 REMARK Name = DCSD002200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.674 -0.870 -3.616 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.533 -0.417 -4.373 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 -0.338 0.569 -4.419 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 0.155 -1.089 -4.668 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -2.807 0.148 -3.669 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -2.749 1.168 -4.349 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -3.863 -0.211 -2.887 0.00 0.00 -0.448 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.973 0.693 -2.885 0.00 0.00 +0.209 C ATOM 9 C LIG 1 -6.051 0.148 -1.973 0.00 0.00 +0.051 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 -2.168 -2.232 -4.117 0.00 0.00 +0.030 C BRANCH 10 11 ATOM 11 C LIG 1 -2.626 -2.193 -5.579 0.00 0.00 +0.004 C BRANCH 11 12 ATOM 12 C LIG 1 -3.055 -3.583 -6.061 0.00 0.00 +0.021 C BRANCH 12 13 ATOM 13 C LIG 1 -3.525 -3.586 -7.513 0.00 0.00 +0.109 C BRANCH 13 14 ATOM 14 N LIG 1 -3.904 -4.894 -7.973 0.00 0.00 -0.131 NA ATOM 15 H LIG 1 -4.547 -4.976 -8.745 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -3.377 -5.696 -7.665 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 9 ENDMDL MODEL 1977 REMARK Name = DCSD002201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O UNK 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 -2.108 -7.523 0.223 0.00 0.00 +0.421 C ATOM 3 O UNK 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 4 N UNK 1 -3.396 -7.823 0.616 0.00 0.00 -0.169 N ATOM 5 H UNK 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 C UNK 1 -4.225 -8.808 -0.040 0.00 0.00 +0.119 C BRANCH 6 7 ATOM 7 C UNK 1 -4.065 -10.202 0.559 0.00 0.00 +0.024 C BRANCH 7 8 ATOM 8 C UNK 1 -4.462 -10.254 2.038 0.00 0.00 +0.004 C BRANCH 8 9 ATOM 9 C UNK 1 -4.347 -11.679 2.593 0.00 0.00 +0.031 C BRANCH 9 10 ATOM 10 C UNK 1 -4.679 -11.760 4.088 0.00 0.00 +0.194 C BRANCH 10 11 ATOM 11 N UNK 1 -4.611 -13.124 4.560 0.00 0.00 -0.121 NA ATOM 12 H UNK 1 -4.479 -13.290 5.541 0.00 0.00 +0.000 HD ATOM 13 H UNK 1 -4.896 -13.864 3.944 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C UNK 1 -3.785 -10.856 4.956 0.00 0.00 +0.382 C ATOM 15 O UNK 1 -4.371 -9.967 5.634 0.00 0.00 -0.244 OA ATOM 16 O UNK 1 -2.548 -11.114 4.877 0.00 0.00 -0.244 OA ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C UNK 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 17 22 ATOM 18 C UNK 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 19 C UNK 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 20 C UNK 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 21 C UNK 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 22 C UNK 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 23 C UNK 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 24 C UNK 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 25 C UNK 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 26 C UNK 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 27 C UNK 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 28 C UNK 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 29 C UNK 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 30 C UNK 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 17 22 ENDBRANCH 1 17 TORSDOF 10 ENDMDL MODEL 1978 REMARK Name = DCSD002202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.168 -2.232 -4.117 0.00 0.00 +0.030 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.671 -0.870 -3.617 0.00 0.00 +0.190 C BRANCH 2 3 ATOM 3 N LIG 1 -1.720 -0.791 -2.179 0.00 0.00 -0.121 NA ATOM 4 H LIG 1 -1.109 -0.147 -1.705 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 -2.489 -1.220 -1.692 0.00 0.00 +0.000 HD ENDBRANCH 2 3 BRANCH 2 6 ATOM 6 C LIG 1 -0.262 -0.606 -4.134 0.00 0.00 +0.335 C ATOM 7 O LIG 1 0.743 -0.954 -3.523 0.00 0.00 -0.248 OA BRANCH 6 8 ATOM 8 O LIG 1 -0.263 0.044 -5.332 0.00 0.00 -0.443 OA BRANCH 8 9 ATOM 9 C LIG 1 1.026 0.327 -5.888 0.00 0.00 +0.235 C BRANCH 9 13 ATOM 10 C LIG 1 0.519 2.369 -9.627 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.618 3.098 -8.442 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.782 2.434 -7.226 0.00 0.00 -0.001 A ATOM 13 C LIG 1 0.849 1.041 -7.196 0.00 0.00 +0.021 A ATOM 14 C LIG 1 0.750 0.312 -8.381 0.00 0.00 -0.001 A ATOM 15 C LIG 1 0.585 0.976 -9.597 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 -2.626 -2.193 -5.579 0.00 0.00 +0.004 C BRANCH 16 17 ATOM 17 C LIG 1 -3.058 -3.582 -6.060 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 -3.528 -3.586 -7.512 0.00 0.00 +0.119 C BRANCH 18 19 ATOM 19 N LIG 1 -2.520 -3.125 -8.426 0.00 0.00 -0.169 N ATOM 20 H LIG 1 -2.483 -2.129 -8.636 0.00 0.00 +0.000 HD ATOM 21 C LIG 1 -1.597 -3.952 -9.040 0.00 0.00 +0.421 C ATOM 22 O LIG 1 -1.517 -5.167 -8.887 0.00 0.00 -0.225 OA BRANCH 21 23 ATOM 23 O LIG 1 -0.777 -3.217 -9.848 0.00 0.00 -0.428 OA BRANCH 23 24 ATOM 24 C LIG 1 0.233 -3.952 -10.549 0.00 0.00 +0.237 C BRANCH 24 25 ATOM 25 C LIG 1 1.039 -3.003 -11.385 0.00 0.00 +0.021 A ATOM 26 C LIG 1 2.175 -2.396 -10.850 0.00 0.00 -0.001 A ATOM 27 C LIG 1 2.925 -1.513 -11.627 0.00 0.00 -0.000 A ATOM 28 C LIG 1 2.539 -1.237 -12.939 0.00 0.00 +0.000 A ATOM 29 C LIG 1 1.403 -1.844 -13.474 0.00 0.00 -0.000 A ATOM 30 C LIG 1 0.653 -2.727 -12.697 0.00 0.00 -0.001 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 13 ENDMDL MODEL 1979 REMARK Name = DCSD002203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA MET A 1 -0.502 1.034 -1.837 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C MET A 1 -0.983 2.400 -2.362 0.00 0.00 +0.382 C ATOM 3 OXT MET A 1 -2.059 2.353 -3.028 0.00 0.00 -0.244 OA ATOM 4 O MET A 1 -0.261 3.396 -2.083 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N MET A 1 0.755 0.683 -2.457 0.00 0.00 -0.121 NA ATOM 6 H1 MET A 1 1.332 -0.013 -2.021 0.00 0.00 +0.000 HD ATOM 7 H2 MET A 1 0.931 0.983 -3.399 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB MET A 1 -0.399 0.976 -0.307 0.00 0.00 +0.042 C BRANCH 8 9 ATOM 9 CG MET A 1 -1.750 1.215 0.371 0.00 0.00 +0.060 C BRANCH 9 10 ATOM 10 SD MET A 1 -1.583 1.134 2.179 0.00 0.00 -0.139 S ATOM 11 CE MET A 1 -0.969 2.810 2.459 0.00 0.00 +0.069 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1980 REMARK Name = DCSD002204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.122 1.817 0.251 0.00 0.00 +0.172 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.481 2.329 0.710 0.00 0.00 +0.278 C ATOM 3 O LIG 1 2.721 2.690 1.860 0.00 0.00 -0.270 OA ATOM 4 N LIG 1 3.428 2.312 -0.292 0.00 0.00 -0.086 N ATOM 5 H LIG 1 4.383 2.623 -0.144 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 3.160 1.978 -1.212 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 N LIG 1 0.095 2.546 0.949 0.00 0.00 -0.123 NA ATOM 8 H LIG 1 0.260 3.507 1.199 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.834 2.160 0.994 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 0.971 0.299 0.417 0.00 0.00 +0.040 C BRANCH 10 11 ATOM 11 C LIG 1 1.065 -0.174 1.870 0.00 0.00 +0.060 C BRANCH 11 12 ATOM 12 S LIG 1 0.867 -1.978 1.967 0.00 0.00 -0.139 S ATOM 13 C LIG 1 2.532 -2.451 1.449 0.00 0.00 +0.069 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 1981 REMARK Name = DCSD002205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA MET A 1 -0.502 1.034 -1.837 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C MET A 1 -0.983 2.400 -2.362 0.00 0.00 +0.382 C ATOM 3 OXT MET A 1 -2.059 2.353 -3.028 0.00 0.00 -0.244 OA ATOM 4 O MET A 1 -0.261 3.396 -2.083 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N MET A 1 0.755 0.683 -2.457 0.00 0.00 -0.121 NA ATOM 6 H1 MET A 1 1.332 -0.013 -2.021 0.00 0.00 +0.000 HD ATOM 7 H2 MET A 1 0.931 0.983 -3.399 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB MET A 1 -0.399 0.976 -0.307 0.00 0.00 +0.042 C BRANCH 8 9 ATOM 9 CG MET A 1 -1.750 1.215 0.371 0.00 0.00 +0.060 C BRANCH 9 10 ATOM 10 SD MET A 1 -1.583 1.134 2.179 0.00 0.00 -0.139 S ATOM 11 CE MET A 1 -0.969 2.810 2.459 0.00 0.00 +0.069 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1982 REMARK Name = DCSD002206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.748 2.315 0.042 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.022 3.092 -0.962 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 3.334 3.041 -1.906 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.138 3.473 -0.708 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 5.210 2.284 -0.371 0.00 0.00 +0.335 C ATOM 6 O LIG 1 5.685 2.863 -1.339 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 5.911 1.513 0.515 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 7.314 1.398 0.258 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 3.618 2.928 1.443 0.00 0.00 +0.032 C BRANCH 9 10 ATOM 10 C LIG 1 4.080 4.388 1.515 0.00 0.00 +0.023 C BRANCH 10 11 ATOM 11 C LIG 1 3.853 4.968 2.911 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 N LIG 1 4.278 6.362 2.956 0.00 0.00 -0.131 NA ATOM 13 H LIG 1 3.865 6.959 3.641 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 5.099 6.622 2.450 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 7 ENDMDL MODEL 1983 REMARK Name = DCSD002207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.283 0.440 -3.870 0.00 0.00 +0.421 C ATOM 2 O LIG 1 -0.898 1.309 -3.260 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 0.551 -0.503 -3.299 0.00 0.00 -0.169 N ATOM 4 H LIG 1 1.007 -1.175 -3.915 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -0.328 0.265 -5.225 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 -1.160 1.180 -5.946 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 -0.978 0.240 -10.128 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.944 -0.358 -9.320 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -2.004 -0.053 -7.960 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -1.096 0.852 -7.409 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -0.130 1.450 -8.217 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -0.070 1.145 -9.577 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 C LIG 1 0.816 -0.594 -1.890 0.00 0.00 +0.119 C BRANCH 13 14 ATOM 14 C LIG 1 -0.171 -1.508 -1.170 0.00 0.00 +0.026 C BRANCH 14 15 ATOM 15 C LIG 1 -0.120 -2.952 -1.689 0.00 0.00 +0.032 C BRANCH 15 16 ATOM 16 CA LIG 1 -1.071 -3.883 -0.925 0.00 0.00 +0.194 C BRANCH 16 17 ATOM 17 N LIG 1 -1.035 -5.222 -1.470 0.00 0.00 -0.121 NA ATOM 18 H1 LIG 1 -1.338 -5.987 -0.893 0.00 0.00 +0.000 HD ATOM 19 H2 LIG 1 -0.908 -5.339 -2.458 0.00 0.00 +0.000 HD ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C LIG 1 -0.795 -3.925 0.589 0.00 0.00 +0.382 C ATOM 21 OXT LIG 1 -1.769 -3.552 1.306 0.00 0.00 -0.244 OA ATOM 22 O LIG 1 0.349 -4.324 0.942 0.00 0.00 -0.244 OA ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 9 ENDMDL MODEL 1984 REMARK Name = DCSD002208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB PHE A 1 1.755 -1.101 4.166 0.00 0.00 +0.057 C ENDROOT BRANCH 1 5 ATOM 2 CZ PHE A 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 CE2 PHE A 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 4 CD2 PHE A 1 2.878 -1.652 2.002 0.00 0.00 -0.004 A ATOM 5 CG PHE A 1 1.800 -1.079 2.676 0.00 0.00 -0.020 A ATOM 6 CD1 PHE A 1 0.764 -0.484 1.955 0.00 0.00 -0.004 A ATOM 7 CE1 PHE A 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CA PHE A 1 2.417 0.123 4.810 0.00 0.00 +0.199 C BRANCH 8 9 ATOM 9 N PHE A 1 2.285 0.033 6.287 0.00 0.00 -0.120 NA ATOM 10 H1 PHE A 1 2.940 0.537 6.823 0.00 0.00 +0.000 HD ATOM 11 H2 PHE A 1 1.446 -0.349 6.635 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C PHE A 1 3.930 0.270 4.601 0.00 0.00 +0.382 C ATOM 13 OXT PHE A 1 4.323 1.367 4.115 0.00 0.00 -0.244 OA ATOM 14 O PHE A 1 4.608 -0.743 4.940 0.00 0.00 -0.244 OA ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1985 REMARK Name = DCSD002209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.088 -1.889 -0.424 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 3.979 -0.889 -0.415 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 4.980 -2.305 -0.630 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.670 -2.082 -0.013 0.00 0.00 +0.335 C ATOM 6 O LIG 1 1.349 -1.432 -1.002 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 0.873 -2.314 1.067 0.00 0.00 -0.443 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.437 -1.740 1.008 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -1.181 -2.087 2.263 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -1.110 -1.242 3.371 0.00 0.00 -0.001 A ATOM 11 C LIG 1 -1.802 -1.564 4.539 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -2.565 -2.730 4.599 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -2.636 -3.575 3.491 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -1.944 -3.253 2.323 0.00 0.00 -0.001 A ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 15 ATOM 15 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C BRANCH 15 19 ATOM 16 C LIG 1 0.236 -6.828 1.376 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -0.108 -6.095 0.240 0.00 0.00 -0.000 A ATOM 18 C LIG 1 0.818 -5.225 -0.336 0.00 0.00 -0.004 A ATOM 19 C LIG 1 2.088 -5.089 0.224 0.00 0.00 -0.020 A ATOM 20 C LIG 1 2.432 -5.822 1.360 0.00 0.00 -0.004 A ATOM 21 C LIG 1 1.506 -6.692 1.936 0.00 0.00 -0.000 A ENDBRANCH 15 19 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 1986 REMARK Name = DCSD002210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.244 -1.685 -0.589 0.00 0.00 +0.175 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.748 -0.842 -1.751 0.00 0.00 +0.279 C ATOM 3 O LIG 1 1.032 -0.097 -2.416 0.00 0.00 -0.270 OA ATOM 4 N LIG 1 3.107 -0.964 -1.949 0.00 0.00 -0.086 N ATOM 5 H LIG 1 3.596 -0.466 -2.686 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 3.638 -1.574 -1.337 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 N LIG 1 0.319 -2.647 -1.132 0.00 0.00 -0.123 NA ATOM 8 H LIG 1 0.479 -3.010 -2.057 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.343 -3.089 -0.517 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 0.594 -0.792 0.475 0.00 0.00 +0.055 C BRANCH 10 14 ATOM 11 C LIG 1 3.472 1.060 3.076 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.075 1.704 1.905 0.00 0.00 -0.000 A ATOM 13 C LIG 1 2.141 1.103 1.061 0.00 0.00 -0.004 A ATOM 14 C LIG 1 1.604 -0.142 1.389 0.00 0.00 -0.020 A ATOM 15 C LIG 1 2.002 -0.786 2.560 0.00 0.00 -0.004 A ATOM 16 C LIG 1 2.936 -0.185 3.404 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 1987 REMARK Name = DCSD002211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.244 -1.685 -0.589 0.00 0.00 +0.175 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.748 -0.842 -1.751 0.00 0.00 +0.279 C ATOM 3 O LIG 1 1.032 -0.097 -2.416 0.00 0.00 -0.270 OA ATOM 4 N LIG 1 3.107 -0.964 -1.949 0.00 0.00 -0.086 N ATOM 5 H LIG 1 3.596 -0.466 -2.686 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 3.638 -1.574 -1.337 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 N LIG 1 0.319 -2.647 -1.132 0.00 0.00 -0.123 NA ATOM 8 H LIG 1 0.479 -3.010 -2.057 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.343 -3.089 -0.517 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 0.594 -0.792 0.475 0.00 0.00 +0.055 C BRANCH 10 14 ATOM 11 C LIG 1 3.472 1.060 3.076 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.075 1.704 1.905 0.00 0.00 -0.000 A ATOM 13 C LIG 1 2.141 1.103 1.061 0.00 0.00 -0.004 A ATOM 14 C LIG 1 1.604 -0.142 1.389 0.00 0.00 -0.020 A ATOM 15 C LIG 1 2.002 -0.786 2.560 0.00 0.00 -0.004 A ATOM 16 C LIG 1 2.936 -0.185 3.404 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 1988 REMARK Name = DCSD002212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.088 -1.889 -0.424 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 3.979 -0.889 -0.415 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 4.980 -2.305 -0.630 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.670 -2.082 -0.013 0.00 0.00 +0.335 C ATOM 6 O LIG 1 1.349 -1.432 -1.002 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 0.873 -2.314 1.067 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.437 -1.740 1.008 0.00 0.00 +0.136 C ATOM 9 C LIG 1 -0.298 -0.222 0.896 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -1.165 -2.120 2.295 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -1.163 -2.311 -0.209 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C BRANCH 12 16 ATOM 13 C LIG 1 1.305 -7.098 2.168 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.529 -6.445 1.210 0.00 0.00 -0.000 A ATOM 15 C LIG 1 1.108 -5.488 0.378 0.00 0.00 -0.004 A ATOM 16 C LIG 1 2.464 -5.183 0.502 0.00 0.00 -0.020 A ATOM 17 C LIG 1 3.240 -5.836 1.460 0.00 0.00 -0.004 A ATOM 18 C LIG 1 2.660 -6.793 2.293 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 1989 REMARK Name = DCSD002215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.419 -0.203 -0.794 0.00 0.00 +0.152 C ATOM 2 N LIG 1 0.827 0.776 0.212 0.00 0.00 -0.210 NA ATOM 3 H LIG 1 0.306 1.644 0.076 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.439 0.223 1.506 0.00 0.00 +0.089 C ATOM 5 C LIG 1 -0.906 -0.405 1.207 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.707 -1.014 -0.172 0.00 0.00 +0.028 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.072 0.622 -1.960 0.00 0.00 +0.277 C ATOM 8 O LIG 1 -1.246 0.968 -2.067 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 0.906 0.922 -2.879 0.00 0.00 -0.087 N ATOM 10 H LIG 1 0.723 1.469 -3.714 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 1.848 0.583 -2.716 0.00 0.00 +0.000 HD ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 1990 REMARK Name = DCSD002216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA SER A 1 -0.442 -0.700 -2.004 0.00 0.00 +0.227 C ENDROOT BRANCH 1 2 ATOM 2 C SER A 1 -0.150 -0.461 -3.497 0.00 0.00 +0.385 C ATOM 3 OXT SER A 1 -1.122 -0.073 -4.203 0.00 0.00 -0.244 OA ATOM 4 O SER A 1 1.043 -0.699 -3.846 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N SER A 1 -0.304 -2.098 -1.656 0.00 0.00 -0.118 NA ATOM 6 H1 SER A 1 -0.204 -2.346 -0.689 0.00 0.00 +0.000 HD ATOM 7 H2 SER A 1 -0.512 -2.791 -2.350 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB SER A 1 0.347 0.167 -1.025 0.00 0.00 +0.212 C BRANCH 8 9 ATOM 9 OG SER A 1 0.110 1.551 -1.254 0.00 0.00 -0.218 OA ATOM 10 H SER A 1 -0.842 1.694 -1.131 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1991 REMARK Name = DCSD002218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -1.842 -1.482 4.687 0.00 0.00 +0.224 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 -2.518 -0.173 5.135 0.00 0.00 +0.384 C ATOM 3 O UNK 1 -2.095 0.336 6.211 0.00 0.00 -0.244 OA ATOM 4 O UNK 1 -3.440 0.234 4.370 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N UNK 1 -2.768 -2.593 4.720 0.00 0.00 -0.118 NA ATOM 6 H UNK 1 -2.540 -3.427 4.210 0.00 0.00 +0.000 HD ATOM 7 H UNK 1 -3.505 -2.588 5.401 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 -1.127 -1.433 3.339 0.00 0.00 +0.172 C BRANCH 8 9 ATOM 9 O UNK 1 -0.108 -0.445 3.333 0.00 0.00 -0.356 OA BRANCH 9 10 ATOM 10 C UNK 1 0.561 -0.399 2.072 0.00 0.00 +0.093 C ATOM 11 C UNK 1 1.204 -1.760 1.812 0.00 0.00 +0.030 C ATOM 12 C UNK 1 1.627 0.691 2.157 0.00 0.00 +0.030 C ATOM 13 C UNK 1 -0.465 -0.065 0.989 0.00 0.00 +0.030 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1992 REMARK Name = DCSD002219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.919 0.640 -3.918 0.00 0.00 +0.219 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.461 0.260 -4.083 0.00 0.00 -0.118 NA ATOM 3 H LIG 1 -0.684 -0.705 -4.263 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -1.182 0.910 -3.818 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.129 2.134 -4.125 0.00 0.00 +0.337 C ATOM 6 O LIG 1 0.226 2.886 -4.479 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 2.415 2.512 -3.881 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 2.699 3.904 -4.062 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 1.821 -0.174 -4.839 0.00 0.00 +0.172 C BRANCH 9 10 ATOM 10 O LIG 1 3.135 -0.251 -4.296 0.00 0.00 -0.356 OA BRANCH 10 11 ATOM 11 C LIG 1 4.000 -1.005 -5.133 0.00 0.00 +0.093 C ATOM 12 C LIG 1 3.445 -2.423 -5.255 0.00 0.00 +0.030 C ATOM 13 C LIG 1 5.378 -1.023 -4.473 0.00 0.00 +0.030 C ATOM 14 C LIG 1 4.067 -0.326 -6.500 0.00 0.00 +0.030 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 6 ENDMDL MODEL 1993 REMARK Name = DCSD002220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.840 2.083 0.299 0.00 0.00 +0.221 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.671 1.893 -0.986 0.00 0.00 +0.384 C ATOM 3 OXT LIG 1 -2.141 2.374 -2.030 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -3.767 1.279 -0.865 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -2.189 1.079 1.282 0.00 0.00 -0.118 NA ATOM 6 H1 LIG 1 -1.563 0.916 2.048 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -3.126 0.719 1.290 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.319 2.152 0.087 0.00 0.00 +0.144 C ATOM 9 C LIG 1 0.238 0.897 -0.579 0.00 0.00 +0.034 C BRANCH 8 10 ATOM 10 O LIG 1 -0.001 3.282 -0.723 0.00 0.00 -0.359 OA BRANCH 10 11 ATOM 11 C LIG 1 0.841 4.192 -0.032 0.00 0.00 +0.093 C ATOM 12 C LIG 1 0.106 4.682 1.216 0.00 0.00 +0.030 C ATOM 13 C LIG 1 1.132 5.357 -0.975 0.00 0.00 +0.030 C ATOM 14 C LIG 1 2.133 3.470 0.345 0.00 0.00 +0.030 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 1994 REMARK Name = DCSD002221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA THR A 1 -1.840 2.083 0.299 0.00 0.00 +0.224 C ENDROOT BRANCH 1 2 ATOM 2 C THR A 1 -2.431 3.211 1.170 0.00 0.00 +0.384 C ATOM 3 OXT THR A 1 -1.633 3.678 2.035 0.00 0.00 -0.244 OA ATOM 4 O THR A 1 -3.621 3.550 0.924 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N THR A 1 -2.544 1.995 -0.963 0.00 0.00 -0.118 NA ATOM 6 H1 THR A 1 -2.115 1.497 -1.720 0.00 0.00 +0.000 HD ATOM 7 H2 THR A 1 -3.514 2.251 -0.992 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB THR A 1 -0.319 2.152 0.087 0.00 0.00 +0.180 C ATOM 9 CG2 THR A 1 0.122 3.454 -0.575 0.00 0.00 +0.038 C BRANCH 8 10 ATOM 10 OG1 THR A 1 0.345 2.028 1.344 0.00 0.00 -0.221 OA ATOM 11 HG1 THR A 1 0.041 1.194 1.734 0.00 0.00 +0.000 HD ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 1995 REMARK Name = DCSD002222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CZ3 TRP A 1 0.444 1.201 -2.011 0.00 0.00 +0.000 C ATOM 2 CE3 TRP A 1 1.192 0.555 -0.938 0.00 0.00 +0.001 C ATOM 3 CD2 TRP A 1 0.502 -0.033 0.050 0.00 0.00 +0.015 C ATOM 4 CE2 TRP A 1 -0.953 -0.029 0.057 0.00 0.00 +0.081 C ATOM 5 NE1 TRP A 1 -1.441 -0.628 1.062 0.00 0.00 -0.244 NA ATOM 6 CD1 TRP A 1 -0.317 -1.060 1.776 0.00 0.00 +0.095 C ATOM 7 CZ2 TRP A 1 -1.648 0.562 -0.925 0.00 0.00 +0.019 C ATOM 8 CG TRP A 1 0.876 -0.743 1.235 0.00 0.00 +0.000 C ATOM 9 CH2 TRP A 1 -0.905 1.204 -2.005 0.00 0.00 +0.002 C ENDROOT BRANCH 8 10 ATOM 10 CB TRP A 1 2.239 -1.043 1.725 0.00 0.00 +0.059 C BRANCH 10 11 ATOM 11 CA TRP A 1 3.053 -1.934 0.770 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 N TRP A 1 4.400 -2.118 1.264 0.00 0.00 -0.120 NA ATOM 13 H1 TRP A 1 4.931 -2.904 0.938 0.00 0.00 +0.000 HD ATOM 14 H2 TRP A 1 4.843 -1.361 1.752 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C TRP A 1 2.404 -3.302 0.493 0.00 0.00 +0.382 C ATOM 16 OXT TRP A 1 2.139 -3.517 -0.726 0.00 0.00 -0.244 OA ATOM 17 O TRP A 1 2.216 -4.049 1.493 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 8 10 TORSDOF 4 ENDMDL MODEL 1996 REMARK Name = DCSD002223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CZ3 TRP A 1 0.444 1.201 -2.011 0.00 0.00 +0.000 C ATOM 2 CE3 TRP A 1 1.192 0.555 -0.938 0.00 0.00 +0.001 C ATOM 3 CD2 TRP A 1 0.502 -0.033 0.050 0.00 0.00 +0.015 C ATOM 4 CE2 TRP A 1 -0.953 -0.029 0.057 0.00 0.00 +0.081 C ATOM 5 NE1 TRP A 1 -1.441 -0.628 1.062 0.00 0.00 -0.244 NA ATOM 6 CD1 TRP A 1 -0.317 -1.060 1.776 0.00 0.00 +0.095 C ATOM 7 CZ2 TRP A 1 -1.648 0.562 -0.925 0.00 0.00 +0.019 C ATOM 8 CG TRP A 1 0.876 -0.743 1.235 0.00 0.00 +0.000 C ATOM 9 CH2 TRP A 1 -0.905 1.204 -2.005 0.00 0.00 +0.002 C ENDROOT BRANCH 8 10 ATOM 10 CB TRP A 1 2.239 -1.043 1.725 0.00 0.00 +0.059 C BRANCH 10 11 ATOM 11 CA TRP A 1 3.053 -1.934 0.770 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 N TRP A 1 4.400 -2.118 1.264 0.00 0.00 -0.120 NA ATOM 13 H1 TRP A 1 4.931 -2.904 0.938 0.00 0.00 +0.000 HD ATOM 14 H2 TRP A 1 4.843 -1.361 1.752 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C TRP A 1 2.404 -3.302 0.493 0.00 0.00 +0.382 C ATOM 16 OXT TRP A 1 2.139 -3.517 -0.726 0.00 0.00 -0.244 OA ATOM 17 O TRP A 1 2.216 -4.049 1.493 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 8 10 TORSDOF 4 ENDMDL MODEL 1997 REMARK Name = DCSD002224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB TRP A 1 2.239 -1.043 1.725 0.00 0.00 +0.061 C ENDROOT BRANCH 1 9 ATOM 2 CZ3 TRP A 1 -0.421 -2.511 -1.879 0.00 0.00 +0.000 C ATOM 3 CE3 TRP A 1 0.552 -2.191 -0.840 0.00 0.00 +0.001 C ATOM 4 CD2 TRP A 1 0.208 -1.294 0.095 0.00 0.00 +0.015 C ATOM 5 CE2 TRP A 1 -1.098 -0.653 0.079 0.00 0.00 +0.081 C ATOM 6 NE1 TRP A 1 -1.256 0.166 1.033 0.00 0.00 -0.244 NA ATOM 7 CD1 TRP A 1 -0.045 0.105 1.734 0.00 0.00 +0.095 C ATOM 8 CZ2 TRP A 1 -1.998 -0.941 -0.872 0.00 0.00 +0.019 C ATOM 9 CG TRP A 1 0.876 -0.743 1.235 0.00 0.00 +0.001 C ATOM 10 CH2 TRP A 1 -1.633 -1.917 -1.894 0.00 0.00 +0.002 C ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 CA TRP A 1 2.429 -2.510 2.152 0.00 0.00 +0.202 C BRANCH 11 12 ATOM 12 N TRP A 1 3.801 -2.758 2.538 0.00 0.00 -0.195 N ATOM 13 H TRP A 1 4.055 -2.654 3.515 0.00 0.00 +0.000 HD ATOM 14 C UNK A 0 4.781 -3.129 1.639 0.00 0.00 +0.242 C ATOM 15 O UNK A 0 4.639 -3.297 0.433 0.00 0.00 -0.273 OA ATOM 16 C UNK A 0 6.125 -3.330 2.257 0.00 0.00 +0.096 C ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C TRP A 1 1.478 -2.956 3.278 0.00 0.00 +0.385 C ATOM 18 OXT TRP A 1 0.720 -3.922 2.968 0.00 0.00 -0.244 OA ATOM 19 O TRP A 1 1.560 -2.326 4.368 0.00 0.00 -0.244 OA ENDBRANCH 11 17 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 1998 REMARK Name = DCSD002225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CD1 TYR A 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 CG TYR A 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 3 CD2 TYR A 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 CE2 TYR A 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 CZ TYR A 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 CE1 TYR A 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 OH TYR A 1 -0.288 0.076 2.612 0.00 0.00 -0.287 OA ATOM 8 HH TYR A 1 -0.174 -0.017 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 CB TYR A 1 4.074 -2.243 -0.112 0.00 0.00 +0.057 C BRANCH 9 10 ATOM 10 CA TYR A 1 3.862 -3.726 -0.443 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 N TYR A 1 5.040 -4.234 -1.194 0.00 0.00 -0.120 NA ATOM 12 H1 TYR A 1 5.200 -5.206 -1.163 0.00 0.00 +0.000 HD ATOM 13 H2 TYR A 1 5.461 -3.612 -1.832 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C TYR A 1 3.766 -4.685 0.751 0.00 0.00 +0.382 C ATOM 15 OXT TYR A 1 2.739 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 16 O TYR A 1 4.737 -4.619 1.558 0.00 0.00 -0.244 OA ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 5 ENDMDL MODEL 1999 REMARK Name = DCSD002226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.588 -7.685 1.024 0.00 0.00 +0.421 C ATOM 2 O LIG 1 -4.404 -8.586 0.864 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.169 N ATOM 4 H LIG 1 -3.053 -5.694 0.967 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -2.302 -7.882 1.465 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -1.929 -9.220 1.742 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.458 -6.648 5.487 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.059 -6.508 4.232 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.695 -7.389 3.227 0.00 0.00 -0.004 A ATOM 10 C LIG 1 -0.264 -8.399 3.467 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -0.481 -9.234 2.214 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.464 -8.559 1.230 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.705 -8.888 -0.094 0.00 0.00 -0.004 A ATOM 14 C LIG 1 1.633 -8.124 -0.804 0.00 0.00 -0.000 A ATOM 15 C LIG 1 2.304 -7.055 -0.189 0.00 0.00 +0.000 A ATOM 16 C LIG 1 2.062 -6.729 1.149 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -0.858 -8.544 4.711 0.00 0.00 -0.004 A ATOM 18 C LIG 1 1.141 -7.487 1.854 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.490 -7.657 5.724 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 -5.145 -5.752 -1.198 0.00 0.00 +0.026 C BRANCH 21 22 ATOM 22 C LIG 1 -4.031 -4.889 -1.807 0.00 0.00 +0.035 C BRANCH 22 23 ATOM 23 CA LIG 1 -4.071 -4.877 -3.341 0.00 0.00 +0.201 C BRANCH 23 24 ATOM 24 N LIG 1 -3.867 -6.204 -3.877 0.00 0.00 -0.159 N ATOM 25 H LIG 1 -4.683 -6.778 -4.060 0.00 0.00 +0.000 HD ATOM 26 C LIG 1 -2.624 -6.734 -4.153 0.00 0.00 +0.421 C ATOM 27 O LIG 1 -1.550 -6.166 -3.986 0.00 0.00 -0.225 OA BRANCH 26 28 ATOM 28 O LIG 1 -2.764 -8.000 -4.646 0.00 0.00 -0.441 OA BRANCH 28 29 ATOM 29 C LIG 1 -1.548 -8.678 -4.980 0.00 0.00 +0.138 C ATOM 30 C LIG 1 -0.824 -7.876 -6.060 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -1.921 -10.065 -5.500 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -0.692 -8.790 -3.719 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 33 ATOM 33 C LIG 1 -5.369 -4.275 -3.910 0.00 0.00 +0.384 C ATOM 34 OXT LIG 1 -5.718 -4.752 -5.029 0.00 0.00 -0.244 OA ATOM 35 O LIG 1 -5.936 -3.393 -3.208 0.00 0.00 -0.244 OA ENDBRANCH 23 33 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 11 ENDMDL MODEL 2000 REMARK Name = DCSD002227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.088 -1.889 -0.424 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 3.979 -0.889 -0.415 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 4.980 -2.305 -0.630 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.670 -2.082 -0.013 0.00 0.00 +0.335 C ATOM 6 O LIG 1 1.349 -1.432 -1.002 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 0.873 -2.314 1.067 0.00 0.00 -0.455 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.437 -1.740 1.008 0.00 0.00 +0.136 C ATOM 9 C LIG 1 -0.298 -0.222 0.896 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -1.165 -2.120 2.295 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -1.163 -2.311 -0.209 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C BRANCH 12 14 ATOM 13 C LIG 1 3.240 -5.837 1.459 0.00 0.00 -0.001 A ATOM 14 C LIG 1 2.464 -5.183 0.502 0.00 0.00 -0.020 A ATOM 15 C LIG 1 1.108 -5.488 0.378 0.00 0.00 -0.001 A ATOM 16 C LIG 1 0.529 -6.446 1.211 0.00 0.00 +0.042 A ATOM 17 C LIG 1 1.306 -7.099 2.168 0.00 0.00 +0.196 A ATOM 18 C LIG 1 2.662 -6.794 2.292 0.00 0.00 +0.042 A BRANCH 17 19 ATOM 19 O LIG 1 0.742 -8.035 2.979 0.00 0.00 -0.287 OA ATOM 20 H LIG 1 -0.201 -8.134 2.773 0.00 0.00 +0.000 HD ENDBRANCH 17 19 ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 7 ENDMDL MODEL 2001 REMARK Name = DCSD002228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CD1 TYR A 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 CG TYR A 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 3 CD2 TYR A 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 CE2 TYR A 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 CZ TYR A 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 CE1 TYR A 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 5 7 ATOM 7 OH TYR A 1 -0.288 0.076 2.612 0.00 0.00 -0.287 OA ATOM 8 HH TYR A 1 -0.174 -0.017 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 CB TYR A 1 4.074 -2.243 -0.112 0.00 0.00 +0.057 C BRANCH 9 10 ATOM 10 CA TYR A 1 3.862 -3.726 -0.443 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 N TYR A 1 5.040 -4.234 -1.194 0.00 0.00 -0.120 NA ATOM 12 H1 TYR A 1 5.200 -5.206 -1.163 0.00 0.00 +0.000 HD ATOM 13 H2 TYR A 1 5.461 -3.612 -1.832 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C TYR A 1 3.766 -4.685 0.751 0.00 0.00 +0.382 C ATOM 15 OXT TYR A 1 2.739 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 16 O TYR A 1 4.737 -4.619 1.558 0.00 0.00 -0.244 OA ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 5 ENDMDL MODEL 2002 REMARK Name = DCSD002229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.452 1.306 5.284 0.00 0.00 -0.001 A ATOM 2 C LIG 1 1.873 1.285 6.552 0.00 0.00 -0.020 A ATOM 3 C LIG 1 0.629 0.683 6.741 0.00 0.00 -0.001 A ATOM 4 C LIG 1 -0.036 0.102 5.661 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.544 0.123 4.392 0.00 0.00 +0.138 A ATOM 6 C LIG 1 1.788 0.725 4.203 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.583 1.906 7.707 0.00 0.00 +0.057 C BRANCH 7 8 ATOM 8 CA LIG 1 3.507 0.930 8.445 0.00 0.00 +0.199 C BRANCH 8 9 ATOM 9 N LIG 1 4.200 1.648 9.547 0.00 0.00 -0.120 NA ATOM 10 H1 LIG 1 4.533 1.098 10.293 0.00 0.00 +0.000 HD ATOM 11 H2 LIG 1 4.461 2.581 9.372 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 2.826 -0.243 9.164 0.00 0.00 +0.382 C ATOM 13 OXT LIG 1 3.242 -1.398 8.866 0.00 0.00 -0.244 OA ATOM 14 O LIG 1 1.915 0.094 9.974 0.00 0.00 -0.244 OA ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.483 OA BRANCH 15 16 ATOM 16 C LIG 1 0.164 -1.824 3.081 0.00 0.00 +0.133 C ATOM 17 C LIG 1 1.655 -1.981 2.787 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -0.669 -2.244 1.872 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -0.236 -2.631 4.316 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 6 ENDMDL MODEL 2003 REMARK Name = DCSD002230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.452 1.306 5.284 0.00 0.00 -0.001 A ATOM 2 C LIG 1 1.873 1.285 6.552 0.00 0.00 -0.020 A ATOM 3 C LIG 1 0.629 0.683 6.741 0.00 0.00 -0.001 A ATOM 4 C LIG 1 -0.036 0.102 5.661 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.544 0.123 4.392 0.00 0.00 +0.138 A ATOM 6 C LIG 1 1.788 0.725 4.203 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.583 1.906 7.707 0.00 0.00 +0.057 C BRANCH 7 8 ATOM 8 CA LIG 1 3.507 0.930 8.445 0.00 0.00 +0.199 C BRANCH 8 9 ATOM 9 N LIG 1 4.200 1.648 9.547 0.00 0.00 -0.120 NA ATOM 10 H1 LIG 1 4.533 1.098 10.293 0.00 0.00 +0.000 HD ATOM 11 H2 LIG 1 4.461 2.581 9.372 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 2.826 -0.243 9.164 0.00 0.00 +0.382 C ATOM 13 OXT LIG 1 3.242 -1.398 8.866 0.00 0.00 -0.244 OA ATOM 14 O LIG 1 1.915 0.094 9.974 0.00 0.00 -0.244 OA ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.483 OA BRANCH 15 16 ATOM 16 C LIG 1 0.164 -1.824 3.081 0.00 0.00 +0.133 C ATOM 17 C LIG 1 1.655 -1.981 2.787 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -0.669 -2.244 1.872 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -0.236 -2.631 4.316 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 6 ENDMDL MODEL 2004 REMARK Name = DCSD002231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.020 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.471 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.268 0.020 4.038 0.00 0.00 +0.232 C BRANCH 8 12 ATOM 9 C LIG 1 -3.841 1.841 5.561 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -3.820 0.475 5.279 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -2.659 -0.117 4.783 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -1.518 0.657 4.571 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -1.539 2.023 4.853 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -2.701 2.615 5.348 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 15 ATOM 15 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.057 C BRANCH 15 16 ATOM 16 CA LIG 1 3.862 -3.726 -0.443 0.00 0.00 +0.199 C BRANCH 16 17 ATOM 17 N LIG 1 5.040 -4.234 -1.194 0.00 0.00 -0.120 NA ATOM 18 H1 LIG 1 5.200 -5.206 -1.163 0.00 0.00 +0.000 HD ATOM 19 H2 LIG 1 5.461 -3.612 -1.832 0.00 0.00 +0.000 HD ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C LIG 1 3.766 -4.685 0.751 0.00 0.00 +0.382 C ATOM 21 OXT LIG 1 2.739 -5.419 0.795 0.00 0.00 -0.244 OA ATOM 22 O LIG 1 4.737 -4.619 1.558 0.00 0.00 -0.244 OA ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 7 ENDMDL MODEL 2005 REMARK Name = DCSD002232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.430 -4.476 -4.638 0.00 0.00 +0.139 A ATOM 3 C LIG 1 1.375 -4.134 -3.792 0.00 0.00 +0.037 A ATOM 4 C LIG 1 1.589 -4.027 -2.418 0.00 0.00 -0.001 A ATOM 5 C LIG 1 2.859 -4.262 -1.890 0.00 0.00 -0.020 A ATOM 6 C LIG 1 3.914 -4.604 -2.736 0.00 0.00 -0.001 A ATOM 7 C LIG 1 3.699 -4.712 -4.110 0.00 0.00 +0.037 A BRANCH 2 8 ATOM 8 O LIG 1 2.221 -4.580 -5.979 0.00 0.00 -0.471 OA BRANCH 8 9 ATOM 9 C LIG 1 0.899 -4.326 -6.452 0.00 0.00 +0.232 C BRANCH 9 13 ATOM 10 C LIG 1 0.803 -4.881 -10.705 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.538 -5.955 -9.855 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.570 -5.774 -8.473 0.00 0.00 -0.001 A ATOM 13 C LIG 1 0.865 -4.520 -7.940 0.00 0.00 +0.021 A ATOM 14 C LIG 1 1.130 -3.446 -8.790 0.00 0.00 -0.001 A ATOM 15 C LIG 1 1.098 -3.626 -10.172 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 16 ATOM 16 C LIG 1 2.875 -5.447 0.387 0.00 0.00 +0.194 C BRANCH 16 17 ATOM 17 N LIG 1 3.202 -5.290 1.782 0.00 0.00 -0.121 NA ATOM 18 H LIG 1 2.808 -5.931 2.450 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 3.963 -4.686 2.040 0.00 0.00 +0.000 HD ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C LIG 1 1.474 -6.008 0.185 0.00 0.00 +0.335 C ATOM 21 O LIG 1 0.534 -5.720 0.919 0.00 0.00 -0.248 OA BRANCH 20 22 ATOM 22 O LIG 1 1.409 -6.861 -0.875 0.00 0.00 -0.443 OA BRANCH 22 23 ATOM 23 C LIG 1 0.128 -7.449 -1.123 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 0.227 -8.355 -2.315 0.00 0.00 +0.021 A ATOM 25 C LIG 1 0.557 -9.700 -2.143 0.00 0.00 -0.001 A ATOM 26 C LIG 1 0.649 -10.542 -3.251 0.00 0.00 -0.000 A ATOM 27 C LIG 1 0.411 -10.040 -4.530 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.082 -8.696 -4.702 0.00 0.00 -0.000 A ATOM 29 C LIG 1 -0.011 -7.853 -3.594 0.00 0.00 -0.001 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 16 20 ENDBRANCH 1 16 TORSDOF 10 ENDMDL MODEL 2006 REMARK Name = DCSD002233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.430 -4.476 -4.638 0.00 0.00 +0.139 A ATOM 2 C LIG 1 1.375 -4.134 -3.792 0.00 0.00 +0.037 A ATOM 3 C LIG 1 1.589 -4.027 -2.418 0.00 0.00 -0.001 A ATOM 4 C LIG 1 2.859 -4.262 -1.890 0.00 0.00 -0.020 A ATOM 5 C LIG 1 3.914 -4.604 -2.736 0.00 0.00 -0.001 A ATOM 6 C LIG 1 3.699 -4.712 -4.110 0.00 0.00 +0.037 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.221 -4.580 -5.979 0.00 0.00 -0.471 OA BRANCH 7 8 ATOM 8 C LIG 1 0.899 -4.326 -6.452 0.00 0.00 +0.232 C BRANCH 8 12 ATOM 9 C LIG 1 0.803 -4.881 -10.705 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.538 -5.955 -9.855 0.00 0.00 -0.000 A ATOM 11 C LIG 1 0.570 -5.774 -8.473 0.00 0.00 -0.001 A ATOM 12 C LIG 1 0.865 -4.520 -7.940 0.00 0.00 +0.021 A ATOM 13 C LIG 1 1.130 -3.446 -8.790 0.00 0.00 -0.001 A ATOM 14 C LIG 1 1.098 -3.626 -10.172 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 15 ATOM 15 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C BRANCH 15 16 ATOM 16 C LIG 1 2.875 -5.447 0.387 0.00 0.00 +0.194 C BRANCH 16 17 ATOM 17 N LIG 1 1.505 -5.891 0.322 0.00 0.00 -0.121 NA ATOM 18 H LIG 1 1.298 -6.859 0.500 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 0.770 -5.205 0.304 0.00 0.00 +0.000 HD ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C LIG 1 3.852 -6.536 -0.034 0.00 0.00 +0.335 C ATOM 21 O LIG 1 3.485 -7.619 -0.479 0.00 0.00 -0.248 OA BRANCH 20 22 ATOM 22 O LIG 1 5.149 -6.166 0.159 0.00 0.00 -0.443 OA ATOM 23 C LIG 1 6.133 -7.144 -0.194 0.00 0.00 +0.256 C ENDBRANCH 20 22 ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 8 ENDMDL MODEL 2007 REMARK Name = DCSD002234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.152 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.088 -1.889 -0.424 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 3.979 -0.889 -0.415 0.00 0.00 +0.021 HD ATOM 4 H LIG 1 4.980 -2.305 -0.630 0.00 0.00 +0.141 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.670 -2.082 -0.013 0.00 0.00 +0.335 C ATOM 6 O LIG 1 1.349 -1.432 -1.002 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 0.873 -2.314 1.067 0.00 0.00 -0.443 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.437 -1.740 1.008 0.00 0.00 +0.371 C BRANCH 8 12 ATOM 9 C LIG 1 -2.565 -2.730 4.599 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.802 -1.564 4.539 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.110 -1.242 3.371 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -1.181 -2.087 2.263 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -1.944 -3.253 2.323 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -2.636 -3.575 3.491 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 15 ATOM 15 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.066 C BRANCH 15 16 ATOM 16 C LIG 1 2.088 -5.089 0.224 0.00 0.00 -0.020 A ATOM 17 C LIG 1 0.817 -5.226 -0.335 0.00 0.00 -0.141 A ATOM 18 C LIG 1 -0.108 -6.096 0.241 0.00 0.00 +0.039 A ATOM 19 C LIG 1 0.237 -6.830 1.376 0.00 0.00 +0.196 A ATOM 20 C LIG 1 1.508 -6.693 1.935 0.00 0.00 +0.039 A ATOM 21 C LIG 1 2.433 -5.822 1.359 0.00 0.00 -0.141 A BRANCH 19 22 ATOM 22 O LIG 1 -0.665 -7.680 1.937 0.00 0.00 -0.287 OA ATOM 23 H LIG 1 -1.497 -7.665 1.438 0.00 0.00 +0.021 HD ENDBRANCH 19 22 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 2008 REMARK Name = DCSD002235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.411 -3.239 -1.294 0.00 0.00 +0.171 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.013 -3.553 -1.739 0.00 0.00 +0.278 C ATOM 3 O LIG 1 1.948 -3.727 -0.961 0.00 0.00 -0.270 OA ATOM 4 N LIG 1 1.152 -3.584 -3.110 0.00 0.00 -0.086 N ATOM 5 H LIG 1 2.041 -3.776 -3.562 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 0.360 -3.407 -3.719 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 N LIG 1 -0.670 -3.974 -0.082 0.00 0.00 -0.123 NA ATOM 8 H LIG 1 -1.436 -3.692 0.506 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.222 -4.865 0.054 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 -0.658 -1.722 -1.150 0.00 0.00 +0.027 C ATOM 11 C LIG 1 -2.113 -1.435 -0.766 0.00 0.00 +0.002 C ATOM 12 C LIG 1 0.286 -1.052 -0.147 0.00 0.00 +0.002 C ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 2009 REMARK Name = DCSD002236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA VAL A 1 -2.300 1.391 -1.022 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C VAL A 1 -3.455 1.645 -0.028 0.00 0.00 +0.382 C ATOM 3 OXT VAL A 1 -4.401 0.807 -0.078 0.00 0.00 -0.244 OA ATOM 4 O VAL A 1 -3.345 2.671 0.702 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N VAL A 1 -2.245 0.004 -1.433 0.00 0.00 -0.121 NA ATOM 6 H1 VAL A 1 -3.096 -0.526 -1.454 0.00 0.00 +0.000 HD ATOM 7 H2 VAL A 1 -1.411 -0.334 -1.875 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 CB VAL A 1 -0.914 1.905 -0.570 0.00 0.00 +0.029 C ATOM 9 CG2 VAL A 1 0.017 2.133 -1.766 0.00 0.00 +0.002 C ATOM 10 CG1 VAL A 1 -0.237 0.974 0.442 0.00 0.00 +0.002 C ENDBRANCH 1 8 TORSDOF 3 ENDMDL MODEL 2010 REMARK Name = DCSD002237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.375 3.493 3.159 0.00 0.00 -0.169 N ATOM 2 H LIG 1 4.740 2.564 3.352 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.093 4.315 4.231 0.00 0.00 +0.421 C ATOM 4 O LIG 1 3.650 5.457 4.159 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 4.183 3.876 1.781 0.00 0.00 +0.119 C BRANCH 5 6 ATOM 6 C LIG 1 2.780 3.506 1.308 0.00 0.00 +0.024 C BRANCH 6 7 ATOM 7 C LIG 1 2.518 1.998 1.356 0.00 0.00 +0.002 C BRANCH 7 8 ATOM 8 C LIG 1 1.098 1.668 0.885 0.00 0.00 +0.012 C BRANCH 8 9 ATOM 9 C LIG 1 0.800 0.172 0.947 0.00 0.00 +0.114 C BRANCH 9 10 ATOM 10 C LIG 1 -0.573 -0.273 0.431 0.00 0.00 +0.365 C ATOM 11 O LIG 1 -1.360 0.645 0.069 0.00 0.00 -0.246 OA ATOM 12 O LIG 1 -0.742 -1.526 0.419 0.00 0.00 -0.246 OA ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O LIG 1 4.380 3.667 5.399 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 4.134 4.406 6.600 0.00 0.00 +0.138 C ATOM 15 C LIG 1 5.002 5.663 6.585 0.00 0.00 +0.044 C ATOM 16 C LIG 1 4.509 3.508 7.778 0.00 0.00 +0.044 C ATOM 17 C LIG 1 2.651 4.769 6.652 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 8 ENDMDL MODEL 2011 REMARK Name = DCSD002238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.988 -6.616 -0.799 0.00 0.00 +0.421 C ATOM 17 O LIG 1 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.170 -6.118 -1.307 0.00 0.00 -0.161 N ATOM 19 H LIG 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -3.958 -6.792 -2.313 0.00 0.00 +0.175 C ATOM 21 C LIG 1 -4.466 -8.113 -1.734 0.00 0.00 +0.033 C ATOM 22 C LIG 1 -5.147 -5.911 -2.710 0.00 0.00 +0.033 C BRANCH 20 23 ATOM 23 C LIG 1 -3.126 -6.988 -3.610 0.00 0.00 +0.382 C ATOM 24 O LIG 1 -2.227 -6.118 -3.808 0.00 0.00 -0.244 OA ATOM 25 O LIG 1 -3.428 -7.987 -4.321 0.00 0.00 -0.244 OA ENDBRANCH 20 23 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 2012 REMARK Name = DCSD002239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.288 -0.749 2.364 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.360 -0.614 3.895 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 -1.711 0.532 4.302 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -1.073 -1.644 4.565 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -2.279 -1.696 1.904 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 -3.146 -1.769 2.405 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -2.171 -2.106 0.994 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.108 -1.123 1.855 0.00 0.00 +0.031 C ATOM 9 C LIG 1 1.170 -0.103 2.248 0.00 0.00 +0.002 C ENDBRANCH 1 8 TORSDOF 3 ENDMDL MODEL 2013 REMARK Name = DCSD002240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.742 0.177 2.026 0.00 0.00 +0.213 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.929 0.660 2.885 0.00 0.00 +0.383 C ATOM 3 OXT LIG 1 2.563 -0.258 3.480 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 2.150 1.904 2.882 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -0.526 0.632 2.557 0.00 0.00 -0.119 NA ATOM 6 H1 LIG 1 -1.333 0.608 1.963 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -0.613 0.766 3.547 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.832 0.476 0.530 0.00 0.00 +0.140 C BRANCH 8 9 ATOM 9 N LIG 1 2.016 -0.117 -0.050 0.00 0.00 -0.129 NA ATOM 10 H LIG 1 2.300 -1.030 0.258 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 2.406 0.293 -0.879 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 2014 REMARK Name = DCSD002241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.157 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.223 C BRANCH 20 21 ATOM 21 C LIG 1 -6.159 -5.862 1.418 0.00 0.00 +0.386 C ATOM 22 OXT LIG 1 -7.348 -5.870 0.984 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.749 -5.914 2.611 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.445 -6.433 -1.020 0.00 0.00 +0.152 C BRANCH 24 25 ATOM 25 N LIG 1 -5.739 -7.842 -0.880 0.00 0.00 -0.166 N ATOM 26 H LIG 1 -6.697 -8.114 -0.685 0.00 0.00 +0.000 HD ATOM 27 C LIG 1 -4.791 -8.836 -0.997 0.00 0.00 +0.421 C ATOM 28 O LIG 1 -3.599 -8.666 -1.229 0.00 0.00 -0.225 OA BRANCH 27 29 ATOM 29 O LIG 1 -5.380 -10.056 -0.813 0.00 0.00 -0.441 OA BRANCH 29 30 ATOM 30 C LIG 1 -4.510 -11.189 -0.906 0.00 0.00 +0.138 C ATOM 31 C LIG 1 -3.896 -11.217 -2.305 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -5.354 -12.438 -0.665 0.00 0.00 +0.044 C ATOM 33 C LIG 1 -3.425 -11.059 0.162 0.00 0.00 +0.044 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 2015 REMARK Name = DCSD002242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 -0.004 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 -0.020 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 -0.004 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 -0.000 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 -0.000 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.383 -1.956 -1.226 0.00 0.00 +0.057 C BRANCH 11 12 ATOM 12 CA LIG 1 4.091 -1.512 -2.662 0.00 0.00 +0.199 C BRANCH 12 13 ATOM 13 N LIG 1 5.065 -0.459 -3.051 0.00 0.00 -0.120 NA ATOM 14 H1 LIG 1 5.224 -0.337 -4.016 0.00 0.00 +0.000 HD ATOM 15 H2 LIG 1 5.331 0.179 -2.350 0.00 0.00 +0.000 HD ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C LIG 1 4.266 -2.574 -3.756 0.00 0.00 +0.382 C ATOM 17 OXT LIG 1 3.274 -2.762 -4.515 0.00 0.00 -0.244 OA ATOM 18 O LIG 1 5.396 -3.142 -3.761 0.00 0.00 -0.244 OA ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 4 ENDMDL MODEL 2016 REMARK Name = DCSD002243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.316 -2.019 -1.192 0.00 0.00 -0.216 N ATOM 2 C LIG 1 5.577 -1.724 -0.566 0.00 0.00 +0.409 C ATOM 3 O LIG 1 6.345 -0.838 -0.934 0.00 0.00 -0.226 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 1.948 -3.064 3.202 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.643 -4.104 2.322 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.151 -4.107 1.013 0.00 0.00 +0.001 A ATOM 7 C LIG 1 2.981 -3.042 0.590 0.00 0.00 +0.014 A ATOM 8 C LIG 1 3.490 -3.046 -0.719 0.00 0.00 +0.057 A ATOM 9 C LIG 1 3.184 -4.085 -1.598 0.00 0.00 +0.015 A ATOM 10 C LIG 1 2.368 -5.133 -1.182 0.00 0.00 +0.001 A ATOM 11 C LIG 1 3.279 -2.004 1.489 0.00 0.00 +0.001 A ATOM 12 C LIG 1 1.854 -5.145 0.115 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.765 -2.017 2.786 0.00 0.00 +0.000 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 3.925 -1.186 -2.367 0.00 0.00 +0.186 C ATOM 15 C LIG 1 4.921 -1.390 -3.499 0.00 0.00 +0.034 C BRANCH 14 16 ATOM 16 C LIG 1 3.731 0.283 -1.956 0.00 0.00 +0.383 C ATOM 17 O LIG 1 3.429 0.450 -0.738 0.00 0.00 -0.244 OA ATOM 18 O LIG 1 3.888 1.147 -2.862 0.00 0.00 -0.244 OA ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 2 19 ATOM 19 O LIG 1 5.886 -2.551 0.486 0.00 0.00 -0.442 OA BRANCH 19 20 ATOM 20 C LIG 1 7.147 -2.325 1.129 0.00 0.00 +0.138 C ATOM 21 C LIG 1 8.259 -2.523 0.100 0.00 0.00 +0.044 C ATOM 22 C LIG 1 7.275 -3.342 2.261 0.00 0.00 +0.044 C ATOM 23 C LIG 1 7.162 -0.900 1.681 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 2 19 TORSDOF 5 ENDMDL MODEL 2017 REMARK Name = DCSD002244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 3.695 -0.811 -1.974 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.693 0.253 -2.256 0.00 0.00 -0.159 N ATOM 3 H LIG 1 5.207 0.218 -3.109 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 4.930 1.272 -1.391 0.00 0.00 +0.421 C ATOM 5 O LIG 1 4.391 1.464 -0.306 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 5.893 2.076 -1.932 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 6.271 3.213 -1.147 0.00 0.00 +0.138 C ATOM 8 C LIG 1 5.040 4.095 -0.945 0.00 0.00 +0.044 C ATOM 9 C LIG 1 7.351 3.966 -1.918 0.00 0.00 +0.044 C ATOM 10 C LIG 1 6.812 2.718 0.194 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 3.131 -1.141 -3.363 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 1.914 -0.865 -3.551 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 3.966 -1.661 -4.158 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 4.383 -1.956 -1.226 0.00 0.00 +0.060 C BRANCH 14 19 ATOM 15 C LIG 1 0.733 -2.754 2.353 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.781 -3.918 1.585 0.00 0.00 +0.000 A ATOM 17 C LIG 1 1.680 -4.031 0.512 0.00 0.00 -0.000 A ATOM 18 C LIG 1 2.543 -2.949 0.215 0.00 0.00 -0.004 A ATOM 19 C LIG 1 3.442 -3.062 -0.858 0.00 0.00 -0.020 A ATOM 20 C LIG 1 3.490 -4.226 -1.626 0.00 0.00 -0.004 A ATOM 21 C LIG 1 2.642 -5.290 -1.334 0.00 0.00 -0.000 A ATOM 22 C LIG 1 2.481 -1.786 1.000 0.00 0.00 -0.000 A ATOM 23 C LIG 1 1.742 -5.194 -0.272 0.00 0.00 +0.000 A ATOM 24 C LIG 1 1.581 -1.690 2.061 0.00 0.00 +0.000 A ENDBRANCH 14 19 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 2018 REMARK Name = DCSD002245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 2 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 4 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 C LIG 1 -5.963 -7.056 0.216 0.00 0.00 +0.385 C ATOM 7 OXT LIG 1 -6.335 -7.376 -0.947 0.00 0.00 -0.244 OA ATOM 8 O LIG 1 -6.222 -7.614 1.321 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 C LIG 1 -5.539 -4.719 1.289 0.00 0.00 +0.060 C BRANCH 9 14 ATOM 10 C LIG 1 -6.993 -1.235 -2.254 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -8.156 -1.607 -1.579 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -8.111 -2.551 -0.540 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -6.868 -3.126 -0.181 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -6.823 -4.071 0.858 0.00 0.00 -0.020 A ATOM 15 C LIG 1 -7.986 -4.442 1.533 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -9.208 -3.877 1.180 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -5.708 -2.740 -0.872 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -9.271 -2.938 0.150 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.771 -1.801 -1.901 0.00 0.00 +0.000 A ENDBRANCH 9 14 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 20 21 ATOM 21 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 21 22 ATOM 22 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 23 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 24 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 25 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 26 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 27 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ATOM 29 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 31 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 32 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 33 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 34 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 2019 REMARK Name = DCSD002246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 2 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 4 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 C LIG 1 -5.963 -7.056 0.216 0.00 0.00 +0.385 C ATOM 7 OXT LIG 1 -6.335 -7.376 -0.947 0.00 0.00 -0.244 OA ATOM 8 O LIG 1 -6.222 -7.614 1.321 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 C LIG 1 -5.539 -4.719 1.289 0.00 0.00 +0.060 C BRANCH 9 14 ATOM 10 C LIG 1 -6.993 -1.235 -2.254 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -8.156 -1.607 -1.579 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -8.111 -2.551 -0.540 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -6.868 -3.126 -0.181 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -6.823 -4.071 0.858 0.00 0.00 -0.020 A ATOM 15 C LIG 1 -7.986 -4.442 1.533 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -9.208 -3.877 1.180 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -5.708 -2.740 -0.872 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -9.271 -2.938 0.150 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.771 -1.801 -1.901 0.00 0.00 +0.000 A ENDBRANCH 9 14 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 20 21 ATOM 21 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 21 22 ATOM 22 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 23 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 24 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 25 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 26 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 27 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ATOM 29 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 31 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 32 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 33 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 34 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 2020 REMARK Name = DCSD002248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 5.886 -3.566 -2.002 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 7.322 -3.886 -2.218 0.00 0.00 -0.159 N ATOM 3 H LIG 1 7.576 -4.451 -2.998 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 8.297 -3.434 -1.390 0.00 0.00 +0.421 C ATOM 5 O LIG 1 8.157 -2.734 -0.393 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 9.497 -3.895 -1.853 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 10.649 -3.511 -1.093 0.00 0.00 +0.138 C ATOM 8 C LIG 1 10.746 -1.986 -1.094 0.00 0.00 +0.044 C ATOM 9 C LIG 1 11.872 -4.128 -1.767 0.00 0.00 +0.044 C ATOM 10 C LIG 1 10.492 -4.045 0.330 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 5.332 -3.452 -3.428 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 4.928 -2.309 -3.781 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 5.344 -4.534 -4.084 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 5.257 -4.643 -1.109 0.00 0.00 +0.060 C BRANCH 14 20 ATOM 15 C LIG 1 -1.234 -4.166 -0.776 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.239 -3.662 0.062 0.00 0.00 +0.000 A ATOM 17 C LIG 1 1.118 -3.897 -0.216 0.00 0.00 -0.000 A ATOM 18 C LIG 1 1.469 -4.653 -1.359 0.00 0.00 -0.000 A ATOM 19 C LIG 1 2.826 -4.888 -1.637 0.00 0.00 -0.004 A ATOM 20 C LIG 1 3.821 -4.384 -0.799 0.00 0.00 -0.020 A ATOM 21 C LIG 1 3.476 -3.640 0.325 0.00 0.00 -0.004 A ATOM 22 C LIG 1 0.454 -5.152 -2.191 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.133 -3.397 0.616 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -0.889 -4.910 -1.900 0.00 0.00 +0.000 A ENDBRANCH 14 20 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 2021 REMARK Name = DCSD002249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.830 -0.605 0.390 0.00 0.00 +0.059 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 3.471 0.994 -1.809 0.00 0.00 +0.020 A ATOM 3 C LIG 1 4.552 0.895 -0.948 0.00 0.00 +0.099 A ATOM 4 N LIG 1 4.488 0.352 0.288 0.00 0.00 -0.243 NA ATOM 5 C LIG 1 3.280 -0.115 0.676 0.00 0.00 +0.095 A ATOM 6 C LIG 1 2.140 -0.064 -0.109 0.00 0.00 -0.001 A ATOM 7 C LIG 1 2.246 0.502 -1.374 0.00 0.00 -0.001 A ENDBRANCH 1 6 BRANCH 1 8 ATOM 8 CA LIG 1 0.627 -2.081 0.047 0.00 0.00 +0.199 C BRANCH 8 9 ATOM 9 N LIG 1 -0.668 -2.535 0.618 0.00 0.00 -0.120 NA ATOM 10 H1 LIG 1 -1.086 -3.321 0.197 0.00 0.00 +0.000 HD ATOM 11 H2 LIG 1 -0.922 -2.160 1.492 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 0.495 -2.428 -1.442 0.00 0.00 +0.382 C ATOM 13 OXT LIG 1 1.282 -3.312 -1.882 0.00 0.00 -0.244 OA ATOM 14 O LIG 1 -0.395 -1.772 -2.057 0.00 0.00 -0.244 OA ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 2022 REMARK Name = DCSD002250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.892 -0.328 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.342 0.797 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.133 1.434 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.519 -10.481 3.374 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.125 -9.401 4.169 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.189 -8.127 3.628 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.640 -7.931 2.303 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.626 -6.451 1.951 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.095 -5.836 3.239 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -0.132 -4.500 3.523 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -0.616 -4.169 4.790 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.861 -5.167 5.748 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.625 -6.514 5.459 0.00 0.00 -0.000 A ATOM 17 C LIG 1 1.037 -8.998 1.513 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -0.145 -6.842 4.202 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.972 -10.281 2.060 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.809 0.328 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LIG 1 -6.097 -6.946 0.167 0.00 0.00 +0.384 C ATOM 22 OXT LIG 1 -5.585 -8.086 -0.030 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -7.314 -6.623 0.255 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.564 -4.674 1.236 0.00 0.00 +0.035 C BRANCH 24 25 ATOM 25 C LIG 1 -5.831 -5.147 2.672 0.00 0.00 +0.026 C BRANCH 25 26 ATOM 26 C LIG 1 -6.264 -4.008 3.591 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -5.285 -2.960 3.664 0.00 0.00 -0.186 N ATOM 28 H LIG 1 -5.346 -2.196 2.993 0.00 0.00 +0.000 HD ATOM 29 C LIG 1 -4.255 -2.930 4.602 0.00 0.00 +0.359 C ATOM 30 O LIG 1 -4.064 -3.783 5.466 0.00 0.00 -0.247 OA ATOM 31 N LIG 1 -3.450 -1.814 4.459 0.00 0.00 -0.068 N ATOM 32 H LIG 1 -2.658 -1.656 5.073 0.00 0.00 +0.000 HD ATOM 33 H LIG 1 -3.624 -1.120 3.740 0.00 0.00 +0.000 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 2023 REMARK Name = DCSD002251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.892 -0.328 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.342 0.797 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.133 1.434 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.519 -10.481 3.374 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.125 -9.401 4.169 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.189 -8.127 3.628 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.640 -7.931 2.303 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.626 -6.451 1.951 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.095 -5.836 3.239 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -0.132 -4.500 3.523 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -0.616 -4.169 4.790 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.861 -5.167 5.748 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.625 -6.514 5.459 0.00 0.00 -0.000 A ATOM 17 C LIG 1 1.037 -8.998 1.513 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -0.145 -6.842 4.202 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.972 -10.281 2.060 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.809 0.328 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LIG 1 -6.097 -6.946 0.167 0.00 0.00 +0.384 C ATOM 22 OXT LIG 1 -5.585 -8.086 -0.030 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -7.314 -6.623 0.255 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.564 -4.674 1.236 0.00 0.00 +0.035 C BRANCH 24 25 ATOM 25 C LIG 1 -5.831 -5.147 2.672 0.00 0.00 +0.026 C BRANCH 25 26 ATOM 26 C LIG 1 -6.264 -4.008 3.591 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -5.285 -2.960 3.664 0.00 0.00 -0.186 N ATOM 28 H LIG 1 -5.346 -2.196 2.993 0.00 0.00 +0.000 HD ATOM 29 C LIG 1 -4.255 -2.930 4.602 0.00 0.00 +0.359 C ATOM 30 O LIG 1 -4.064 -3.783 5.466 0.00 0.00 -0.247 OA ATOM 31 N LIG 1 -3.450 -1.814 4.459 0.00 0.00 -0.068 N ATOM 32 H LIG 1 -2.658 -1.656 5.073 0.00 0.00 +0.000 HD ATOM 33 H LIG 1 -3.624 -1.120 3.740 0.00 0.00 +0.000 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 2024 REMARK Name = DCSD002252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -1.474 0.074 -1.574 0.00 0.00 +0.047 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 -0.036 0.232 -1.071 0.00 0.00 +0.006 C BRANCH 2 3 ATOM 3 C UNK 1 0.921 -0.698 -1.828 0.00 0.00 +0.031 C BRANCH 3 4 ATOM 4 C UNK 1 2.381 -0.525 -1.393 0.00 0.00 +0.194 C BRANCH 4 5 ATOM 5 C UNK 1 2.900 0.913 -1.575 0.00 0.00 +0.382 C ATOM 6 O UNK 1 3.298 1.505 -0.533 0.00 0.00 -0.244 OA ATOM 7 O UNK 1 2.856 1.336 -2.767 0.00 0.00 -0.244 OA ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 N UNK 1 3.242 -1.454 -2.089 0.00 0.00 -0.121 NA ATOM 9 H UNK 1 4.222 -1.247 -2.158 0.00 0.00 +0.000 HD ATOM 10 H UNK 1 2.891 -2.369 -2.307 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK 1 -2.462 0.943 -0.802 0.00 0.00 +0.220 C BRANCH 11 12 ATOM 12 N UNK 1 -2.169 2.345 -0.914 0.00 0.00 -0.086 N ATOM 13 H UNK 1 -1.366 2.673 -1.471 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C UNK 1 -2.939 3.347 -0.290 0.00 0.00 +0.535 C ATOM 15 N UNK 1 -4.043 2.998 0.481 0.00 0.00 +0.135 N ATOM 16 H UNK 1 -4.312 2.025 0.606 0.00 0.00 +0.000 HD ATOM 17 H UNK 1 -4.610 3.707 0.940 0.00 0.00 +0.000 HD BRANCH 14 18 ATOM 18 N UNK 1 -2.609 4.691 -0.433 0.00 0.00 +0.135 N ATOM 19 H UNK 1 -3.151 5.428 0.011 0.00 0.00 +0.000 HD ATOM 20 H UNK 1 -1.806 4.975 -0.989 0.00 0.00 +0.000 HD ENDBRANCH 14 18 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 9 ENDMDL MODEL 2025 REMARK Name = DCSD002253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.602 0.762 -0.253 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -1.356 -2.859 2.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -2.621 -3.217 2.134 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -3.438 -2.221 1.624 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -2.996 -0.879 1.582 0.00 0.00 -0.015 A ATOM 6 C LIG 1 -4.075 0.016 0.989 0.00 0.00 +0.088 C ATOM 7 C LIG 1 -5.175 -0.991 0.686 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -6.423 -0.759 0.132 0.00 0.00 -0.004 A ATOM 9 C LIG 1 -7.278 -1.848 -0.044 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -6.882 -3.141 0.336 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -5.624 -3.370 0.900 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -1.745 -0.519 2.055 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -4.775 -2.289 1.074 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -0.922 -1.523 2.570 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O LIG 1 -3.209 -0.198 -1.241 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.755 0.315 -2.427 0.00 0.00 +0.405 C ATOM 17 O LIG 1 -2.676 1.518 -2.666 0.00 0.00 -0.226 OA ATOM 18 N LIG 1 -2.396 -0.683 -3.320 0.00 0.00 -0.235 N ATOM 19 C LIG 1 -1.778 -0.406 -4.612 0.00 0.00 +0.212 C ATOM 20 C LIG 1 -1.271 -1.764 -5.093 0.00 0.00 +0.183 C ATOM 21 C LIG 1 -2.195 -2.767 -4.402 0.00 0.00 +0.057 C ATOM 22 C LIG 1 -2.482 -2.114 -3.058 0.00 0.00 +0.100 C BRANCH 19 23 ATOM 23 C LIG 1 -2.780 0.116 -5.624 0.00 0.00 +0.385 C ATOM 24 O LIG 1 -2.509 1.254 -6.099 0.00 0.00 -0.244 OA ATOM 25 O LIG 1 -3.755 -0.650 -5.861 0.00 0.00 -0.244 OA ENDBRANCH 19 23 BRANCH 20 26 ATOM 26 O LIG 1 0.068 -1.942 -4.638 0.00 0.00 -0.221 OA ATOM 27 H LIG 1 0.608 -1.286 -5.105 0.00 0.00 +0.000 HD ENDBRANCH 20 26 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 2026 REMARK Name = DCSD002254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.073 0.280 0.805 0.00 0.00 -0.434 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.078 -0.661 0.800 0.00 0.00 +0.405 C ATOM 3 O LIG 1 1.222 -1.810 1.211 0.00 0.00 -0.226 OA ATOM 4 N LIG 1 -0.106 -0.165 0.277 0.00 0.00 -0.235 N ATOM 5 C LIG 1 -0.341 1.214 -0.140 0.00 0.00 +0.184 C ATOM 6 C LIG 1 -1.856 1.311 -0.310 0.00 0.00 +0.063 C ATOM 7 C LIG 1 -2.282 -0.122 -0.635 0.00 0.00 +0.137 C ATOM 8 C LIG 1 -1.311 -0.977 0.165 0.00 0.00 +0.127 C BRANCH 5 9 ATOM 9 C LIG 1 0.323 1.549 -1.462 0.00 0.00 +0.383 C ATOM 10 O LIG 1 1.128 2.522 -1.419 0.00 0.00 -0.244 OA ATOM 11 O LIG 1 -0.011 0.817 -2.434 0.00 0.00 -0.244 OA ENDBRANCH 5 9 BRANCH 7 12 ATOM 12 O LIG 1 -2.110 -0.391 -2.021 0.00 0.00 -0.359 OA BRANCH 12 13 ATOM 13 C LIG 1 -3.322 -0.825 -2.621 0.00 0.00 +0.093 C ATOM 14 C LIG 1 -3.774 -2.111 -1.932 0.00 0.00 +0.030 C ATOM 15 C LIG 1 -3.039 -1.079 -4.100 0.00 0.00 +0.030 C ATOM 16 C LIG 1 -4.368 0.278 -2.456 0.00 0.00 +0.030 C ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 3.336 -0.146 1.328 0.00 0.00 +0.219 C BRANCH 17 22 ATOM 18 C LIG 1 3.023 4.669 3.075 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.311 4.581 1.710 0.00 0.00 -0.000 A ATOM 20 C LIG 1 3.720 3.358 1.202 0.00 0.00 -0.004 A ATOM 21 C LIG 1 3.839 2.232 2.047 0.00 0.00 -0.015 A ATOM 22 C LIG 1 4.312 1.021 1.255 0.00 0.00 +0.088 C ATOM 23 C LIG 1 4.429 1.602 -0.147 0.00 0.00 -0.015 A ATOM 24 C LIG 1 4.827 0.964 -1.311 0.00 0.00 -0.004 A ATOM 25 C LIG 1 4.869 1.710 -2.490 0.00 0.00 -0.000 A ATOM 26 C LIG 1 4.520 3.071 -2.492 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.124 3.712 -1.314 0.00 0.00 -0.000 A ATOM 28 C LIG 1 3.561 2.317 3.402 0.00 0.00 -0.004 A ATOM 29 C LIG 1 4.082 2.972 -0.144 0.00 0.00 -0.004 A ATOM 30 C LIG 1 3.148 3.549 3.913 0.00 0.00 -0.000 A ENDBRANCH 17 22 ENDBRANCH 1 17 TORSDOF 6 ENDMDL MODEL 2027 REMARK Name = DCSD002255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.078 -0.661 0.800 0.00 0.00 +0.406 C ATOM 2 O LIG 1 1.222 -1.810 1.211 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -0.106 -0.165 0.277 0.00 0.00 -0.234 N ATOM 4 C LIG 1 -0.341 1.214 -0.140 0.00 0.00 +0.184 C ATOM 5 C LIG 1 -1.856 1.311 -0.310 0.00 0.00 +0.066 C ATOM 6 C LIG 1 -2.282 -0.122 -0.635 0.00 0.00 +0.174 C ATOM 7 C LIG 1 -1.311 -0.977 0.165 0.00 0.00 +0.130 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 0.323 1.549 -1.462 0.00 0.00 +0.383 C ATOM 9 O LIG 1 1.128 2.522 -1.419 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -0.011 0.817 -2.434 0.00 0.00 -0.244 OA ENDBRANCH 4 8 BRANCH 6 11 ATOM 11 O LIG 1 -2.110 -0.391 -2.021 0.00 0.00 -0.221 OA ATOM 12 H LIG 1 -2.395 -1.308 -2.164 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 2.073 0.280 0.805 0.00 0.00 -0.429 OA BRANCH 13 14 ATOM 14 C LIG 1 3.336 -0.146 1.328 0.00 0.00 +0.237 C BRANCH 14 18 ATOM 15 C LIG 1 6.105 3.125 1.135 0.00 0.00 +0.000 A ATOM 16 C LIG 1 5.316 2.945 2.272 0.00 0.00 -0.000 A ATOM 17 C LIG 1 4.416 1.881 2.334 0.00 0.00 -0.001 A ATOM 18 C LIG 1 4.305 0.998 1.260 0.00 0.00 +0.021 A ATOM 19 C LIG 1 5.094 1.178 0.124 0.00 0.00 -0.001 A ATOM 20 C LIG 1 5.994 2.241 0.062 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 2028 REMARK Name = DCSD002256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 -4.815 1.633 7.793 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 17 C LIG 1 -6.078 0.072 6.450 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -7.267 0.613 6.939 0.00 0.00 +0.018 A ATOM 19 C LIG 1 -7.229 1.664 7.856 0.00 0.00 +0.089 A ATOM 20 C LIG 1 -6.003 2.174 8.283 0.00 0.00 +0.018 A BRANCH 19 21 ATOM 21 N LIG 1 -8.432 2.209 8.352 0.00 0.00 -0.128 N ATOM 22 H LIG 1 -9.303 1.804 8.074 0.00 0.00 +0.000 HD ATOM 23 H LIG 1 -8.391 2.929 9.045 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 2029 REMARK Name = DCSD002257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.892 -0.328 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.342 0.797 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.133 1.434 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.219 -11.249 0.910 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.075 -10.653 2.167 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.250 -9.283 2.269 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.563 -8.511 1.128 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.043 1.504 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.428 -7.082 2.999 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.423 -6.029 3.901 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.144 -6.310 5.239 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.121 -7.625 5.658 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.110 -8.685 4.746 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.712 -9.097 -0.118 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.168 -8.406 3.418 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.535 -10.478 -0.221 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.809 0.328 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.964 -7.053 0.222 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -6.338 -7.375 -0.941 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -6.223 -7.609 1.328 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.537 -4.715 1.291 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -6.821 -4.066 0.860 0.00 0.00 -0.020 A ATOM 26 C LIG 1 -8.042 -4.585 1.289 0.00 0.00 -0.003 A ATOM 27 C LIG 1 -9.235 -3.983 0.889 0.00 0.00 +0.018 A ATOM 28 C LIG 1 -9.207 -2.862 0.059 0.00 0.00 +0.089 A ATOM 29 C LIG 1 -7.986 -2.343 -0.370 0.00 0.00 +0.018 A ATOM 30 C LIG 1 -6.793 -2.945 0.030 0.00 0.00 -0.003 A BRANCH 28 31 ATOM 31 N LIG 1 -10.413 -2.252 -0.344 0.00 0.00 -0.128 N ATOM 32 H LIG 1 -11.280 -2.606 0.009 0.00 0.00 +0.000 HD ATOM 33 H LIG 1 -10.379 -1.421 -0.898 0.00 0.00 +0.000 HD ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 8 ENDMDL MODEL 2030 REMARK Name = DCSD002258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 -4.815 1.633 7.793 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 17 C LIG 1 -6.078 0.072 6.450 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -7.267 0.613 6.939 0.00 0.00 +0.018 A ATOM 19 C LIG 1 -7.229 1.664 7.856 0.00 0.00 +0.089 A ATOM 20 C LIG 1 -6.003 2.174 8.283 0.00 0.00 +0.018 A BRANCH 19 21 ATOM 21 N LIG 1 -8.432 2.209 8.352 0.00 0.00 -0.128 N ATOM 22 H LIG 1 -9.303 1.804 8.074 0.00 0.00 +0.000 HD ATOM 23 H LIG 1 -8.391 2.929 9.045 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 2031 REMARK Name = DCSD002259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 -4.814 1.631 7.795 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 17 C LIG 1 -6.078 0.072 6.450 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -7.267 0.612 6.942 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -7.229 1.662 7.859 0.00 0.00 +0.058 A ATOM 20 CL LIG 1 -8.695 2.328 8.466 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -6.003 2.171 8.286 0.00 0.00 +0.011 A ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 2032 REMARK Name = DCSD002260 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.564 -4.427 -2.384 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.859 -4.262 -1.890 0.00 0.00 -0.020 A ATOM 4 C LIG 1 3.939 -4.207 -2.771 0.00 0.00 -0.003 A ATOM 5 C LIG 1 3.725 -4.316 -4.145 0.00 0.00 +0.011 A ATOM 6 C LIG 1 2.431 -4.481 -4.638 0.00 0.00 +0.058 A ATOM 7 CL LIG 1 2.167 -4.616 -6.333 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 1.351 -4.536 -3.758 0.00 0.00 +0.011 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C BRANCH 9 10 ATOM 10 N LIG 1 4.109 -1.899 -0.397 0.00 0.00 -0.121 NA ATOM 11 H LIG 1 4.010 -0.898 -0.390 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 5.002 -2.323 -0.583 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 1.681 -2.069 -0.046 0.00 0.00 +0.335 C ATOM 14 O LIG 1 1.518 -1.036 -0.688 0.00 0.00 -0.248 OA BRANCH 13 15 ATOM 15 O LIG 1 0.694 -2.763 0.588 0.00 0.00 -0.443 OA ATOM 16 C LIG 1 -0.623 -2.215 0.474 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 2033 REMARK Name = DCSD002261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 -4.814 1.631 7.795 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 17 C LIG 1 -6.078 0.072 6.450 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -7.267 0.612 6.942 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -7.229 1.662 7.859 0.00 0.00 +0.058 A ATOM 20 CL LIG 1 -8.695 2.328 8.466 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -6.003 2.171 8.286 0.00 0.00 +0.011 A ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 2034 REMARK Name = DCSD002262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 12 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.042 -9.404 1.114 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -4.828 -10.620 1.380 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.846 -8.595 1.661 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.016 -8.125 -1.157 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -5.878 -9.082 -1.930 0.00 0.00 -0.020 A ATOM 26 C LIG 1 -7.189 -9.326 -1.520 0.00 0.00 -0.003 A ATOM 27 C LIG 1 -7.991 -10.213 -2.239 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -7.481 -10.857 -3.367 0.00 0.00 +0.058 A ATOM 29 CL LIG 1 -8.470 -11.951 -4.253 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 -6.170 -10.613 -3.776 0.00 0.00 +0.011 A ATOM 31 C LIG 1 -5.369 -9.726 -3.058 0.00 0.00 -0.003 A ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 2035 REMARK Name = DCSD002263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 -4.814 1.632 7.794 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 17 C LIG 1 -6.078 0.072 6.450 0.00 0.00 -0.002 A ATOM 18 C LIG 1 -7.267 0.612 6.941 0.00 0.00 +0.029 A ATOM 19 C LIG 1 -7.229 1.663 7.858 0.00 0.00 +0.140 A ATOM 20 F LIG 1 -8.371 2.180 8.331 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -6.003 2.172 8.285 0.00 0.00 +0.029 A ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 2036 REMARK Name = DCSD002264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 12 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.042 -9.404 1.114 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -4.828 -10.620 1.380 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.846 -8.595 1.661 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.016 -8.125 -1.157 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -5.878 -9.082 -1.930 0.00 0.00 -0.020 A ATOM 26 C LIG 1 -7.189 -9.326 -1.520 0.00 0.00 -0.004 A ATOM 27 C LIG 1 -7.989 -10.216 -2.237 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -7.479 -10.863 -3.362 0.00 0.00 +0.030 A ATOM 29 I LIG 1 -8.669 -12.191 -4.428 0.00 0.00 -0.043 I ATOM 30 C LIG 1 -6.168 -10.619 -3.772 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -5.367 -9.729 -3.055 0.00 0.00 -0.004 A ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 2037 REMARK Name = DCSD002265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 12 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.042 -9.404 1.114 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -4.828 -10.620 1.380 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.846 -8.595 1.661 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.016 -8.125 -1.157 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -5.878 -9.082 -1.930 0.00 0.00 -0.020 A ATOM 26 C LIG 1 -7.189 -9.326 -1.520 0.00 0.00 -0.004 A ATOM 27 C LIG 1 -7.989 -10.216 -2.237 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -7.479 -10.863 -3.362 0.00 0.00 +0.030 A ATOM 29 I LIG 1 -8.669 -12.191 -4.428 0.00 0.00 -0.043 I ATOM 30 C LIG 1 -6.168 -10.619 -3.772 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -5.367 -9.729 -3.055 0.00 0.00 -0.004 A ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 2038 REMARK Name = DCSD002266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.892 -0.328 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.342 0.797 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.133 1.434 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.219 -11.249 0.910 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.075 -10.653 2.167 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.250 -9.283 2.269 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.563 -8.511 1.128 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.043 1.504 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.428 -7.082 2.999 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.423 -6.029 3.901 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.144 -6.310 5.239 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.121 -7.625 5.658 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.110 -8.685 4.746 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.712 -9.097 -0.118 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.168 -8.406 3.418 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.535 -10.478 -0.221 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.809 0.328 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.964 -7.053 0.222 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -6.338 -7.375 -0.941 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -6.223 -7.609 1.328 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.537 -4.715 1.291 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -6.821 -4.066 0.860 0.00 0.00 -0.019 A ATOM 26 C LIG 1 -8.043 -4.584 1.288 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -9.235 -3.981 0.888 0.00 0.00 +0.075 A ATOM 28 C LIG 1 -9.206 -2.860 0.059 0.00 0.00 +0.290 A ATOM 29 C LIG 1 -7.984 -2.342 -0.370 0.00 0.00 +0.075 A ATOM 30 C LIG 1 -6.792 -2.945 0.030 0.00 0.00 +0.002 A BRANCH 28 31 ATOM 31 N LIG 1 -10.420 -2.247 -0.349 0.00 0.00 +0.081 N ATOM 32 O LIG 1 -11.508 -2.729 0.048 0.00 0.00 +0.042 OA ATOM 33 O LIG 1 -10.371 -1.239 -1.096 0.00 0.00 -0.576 OA ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 8 ENDMDL MODEL 2039 REMARK Name = DCSD002267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.662 -6.970 -0.491 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -5.785 -6.772 -1.732 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.960 -7.993 0.190 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.889 -5.337 1.528 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -5.431 -4.007 2.056 0.00 0.00 -0.014 A ATOM 26 C LIG 1 -4.450 -3.951 3.046 0.00 0.00 +0.074 A ATOM 27 C LIG 1 -4.025 -2.717 3.537 0.00 0.00 +0.328 A ATOM 28 C LIG 1 -4.581 -1.539 3.038 0.00 0.00 +0.264 A ATOM 29 C LIG 1 -5.562 -1.595 2.049 0.00 0.00 +0.048 A ATOM 30 C LIG 1 -5.987 -2.829 1.558 0.00 0.00 -0.001 A BRANCH 27 31 ATOM 31 N LIG 1 -3.023 -2.678 4.546 0.00 0.00 +0.084 N ATOM 32 O LIG 1 -3.374 -2.701 5.749 0.00 0.00 +0.042 OA ATOM 33 O LIG 1 -1.819 -2.622 4.202 0.00 0.00 -0.576 OA ENDBRANCH 27 31 BRANCH 28 34 ATOM 34 O LIG 1 -4.182 -0.320 3.502 0.00 0.00 -0.280 OA ATOM 35 H LIG 1 -4.669 0.386 3.049 0.00 0.00 +0.000 HD ENDBRANCH 28 34 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 2040 REMARK Name = DCSD002268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.287 -6.375 1.114 0.00 0.00 +0.069 C ATOM 2 C LIG 1 -7.610 -5.781 0.603 0.00 0.00 +0.013 C ATOM 3 C LIG 1 -6.153 -6.045 2.613 0.00 0.00 +0.013 C ENDROOT BRANCH 1 4 ATOM 4 S LIG 1 -6.412 -8.210 0.981 0.00 0.00 -0.129 S BRANCH 4 5 ATOM 5 C LIG 1 -5.188 -8.621 2.240 0.00 0.00 +0.095 C BRANCH 5 9 ATOM 6 C LIG 1 -5.003 -12.964 2.421 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -6.215 -12.328 2.153 0.00 0.00 -0.000 A ATOM 8 C LIG 1 -6.274 -10.935 2.095 0.00 0.00 -0.003 A ATOM 9 C LIG 1 -5.121 -10.179 2.305 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -3.909 -10.815 2.573 0.00 0.00 -0.003 A ATOM 11 C LIG 1 -3.850 -12.207 2.631 0.00 0.00 -0.000 A ENDBRANCH 5 9 BRANCH 5 12 ATOM 12 C LIG 1 -5.694 -7.987 3.572 0.00 0.00 -0.006 A ATOM 13 C LIG 1 -7.058 -7.770 3.767 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -7.511 -7.203 4.958 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -6.600 -6.854 5.955 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.236 -7.072 5.761 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -4.783 -7.638 4.569 0.00 0.00 -0.003 A ENDBRANCH 5 12 BRANCH 5 18 ATOM 18 C LIG 1 -3.845 -7.990 1.755 0.00 0.00 -0.006 A ATOM 19 C LIG 1 -3.155 -7.101 2.580 0.00 0.00 -0.003 A ATOM 20 C LIG 1 -1.955 -6.537 2.147 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -1.444 -6.862 0.890 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.134 -7.751 0.066 0.00 0.00 -0.000 A ATOM 23 C LIG 1 -3.334 -8.315 0.498 0.00 0.00 -0.003 A ENDBRANCH 5 18 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.210 C BRANCH 24 25 ATOM 25 N LIG 1 -5.084 -6.212 -1.063 0.00 0.00 -0.158 N ATOM 26 H LIG 1 -5.876 -6.750 -1.400 0.00 0.00 +0.000 HD ATOM 27 C LIG 1 -4.080 -5.904 -1.957 0.00 0.00 +0.422 C ATOM 28 O LIG 1 -3.064 -5.265 -1.702 0.00 0.00 -0.225 OA BRANCH 27 29 ATOM 29 O LIG 1 -4.372 -6.419 -3.197 0.00 0.00 -0.433 OA BRANCH 29 30 ATOM 30 C LIG 1 -3.422 -6.178 -4.220 0.00 0.00 +0.219 C BRANCH 30 31 ATOM 31 C LIG 1 -3.468 -7.336 -5.209 0.00 0.00 +0.088 C ATOM 32 C LIG 1 -3.271 -8.688 -4.539 0.00 0.00 -0.015 A ATOM 33 C LIG 1 -4.384 -9.525 -4.783 0.00 0.00 -0.004 A ATOM 34 C LIG 1 -5.345 -8.801 -5.586 0.00 0.00 -0.004 A ATOM 35 C LIG 1 -6.582 -9.187 -6.078 0.00 0.00 -0.000 A ATOM 36 C LIG 1 -7.309 -8.268 -6.840 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.799 -6.986 -7.103 0.00 0.00 -0.000 A ATOM 38 C LIG 1 -5.553 -6.596 -6.607 0.00 0.00 -0.004 A ATOM 39 C LIG 1 -4.422 -10.814 -4.275 0.00 0.00 -0.000 A ATOM 40 C LIG 1 -3.333 -11.262 -3.521 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -2.227 -10.429 -3.286 0.00 0.00 -0.000 A ATOM 42 C LIG 1 -2.188 -9.131 -3.797 0.00 0.00 -0.004 A ATOM 43 C LIG 1 -4.839 -7.508 -5.848 0.00 0.00 -0.015 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 44 ATOM 44 C LIG 1 -4.871 -4.286 0.451 0.00 0.00 +0.385 C ATOM 45 OXT LIG 1 -3.769 -3.939 0.964 0.00 0.00 -0.244 OA ATOM 46 O LIG 1 -5.816 -3.566 0.021 0.00 0.00 -0.244 OA ENDBRANCH 24 44 ENDBRANCH 1 24 TORSDOF 11 ENDMDL MODEL 2041 REMARK Name = DCSD002269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 6 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 8 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 10 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.993 -6.615 -0.802 0.00 0.00 +0.425 C ATOM 17 O LIG 1 -1.450 -7.668 -1.115 0.00 0.00 -0.224 OA ATOM 18 N LIG 1 -3.174 -6.094 -1.293 0.00 0.00 -0.142 N ATOM 19 H LIG 1 -3.463 -5.200 -0.905 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -4.031 -6.651 -2.270 0.00 0.00 +0.077 A ATOM 21 C LIG 1 -3.715 -7.875 -2.859 0.00 0.00 +0.017 A ATOM 22 C LIG 1 -4.561 -8.424 -3.823 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -5.722 -7.749 -4.198 0.00 0.00 +0.080 A ATOM 24 C LIG 1 -6.038 -6.525 -3.609 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -5.193 -5.976 -2.645 0.00 0.00 +0.017 A BRANCH 23 26 ATOM 26 C LIG 1 -6.613 -8.328 -5.216 0.00 0.00 +0.388 C ATOM 27 O LIG 1 -7.679 -7.685 -5.545 0.00 0.00 -0.241 OA ATOM 28 O LIG 1 -6.298 -9.460 -5.744 0.00 0.00 -0.241 OA ENDBRANCH 23 26 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 2042 REMARK Name = DCSD002270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.718 -0.379 -0.226 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -3.185 0.922 -0.648 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -2.532 1.698 -0.618 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -4.468 1.169 -1.088 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -5.367 0.339 -1.179 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -4.597 2.490 -1.412 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -5.886 2.894 -1.887 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -6.203 2.109 -3.159 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -5.820 4.391 -2.182 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -6.918 2.605 -0.798 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -1.238 -0.556 -0.610 0.00 0.00 +0.384 C ATOM 12 OXT LIG 1 -1.025 -1.466 -1.464 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -0.414 0.217 -0.047 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -2.988 -0.605 1.267 0.00 0.00 +0.035 C BRANCH 14 15 ATOM 15 C LIG 1 -2.551 -1.999 1.738 0.00 0.00 +0.023 C BRANCH 15 16 ATOM 16 C LIG 1 -2.765 -2.204 3.235 0.00 0.00 +0.109 C BRANCH 16 17 ATOM 17 N LIG 1 -2.331 -3.500 3.678 0.00 0.00 -0.131 NA ATOM 18 H LIG 1 -2.043 -3.622 4.637 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 -2.509 -4.304 3.097 0.00 0.00 +0.000 HD ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 2043 REMARK Name = DCSD002271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.327 -0.036 -1.046 0.00 0.00 +0.026 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.805 -0.575 -1.916 0.00 0.00 +0.119 C BRANCH 2 5 ATOM 3 C LIG 1 2.131 -2.248 -0.633 0.00 0.00 +0.421 C ATOM 4 O LIG 1 2.792 -1.444 0.017 0.00 0.00 -0.225 OA ATOM 5 N LIG 1 1.168 -1.922 -1.571 0.00 0.00 -0.169 N ATOM 6 H LIG 1 0.686 -2.684 -2.047 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 O LIG 1 2.244 -3.606 -0.533 0.00 0.00 -0.428 OA BRANCH 7 8 ATOM 8 C LIG 1 3.211 -4.084 0.408 0.00 0.00 +0.237 C BRANCH 8 12 ATOM 9 C LIG 1 3.201 -8.374 0.368 0.00 0.00 +0.000 A ATOM 10 C LIG 1 4.046 -7.671 -0.490 0.00 0.00 -0.000 A ATOM 11 C LIG 1 4.050 -6.276 -0.476 0.00 0.00 -0.001 A ATOM 12 C LIG 1 3.207 -5.585 0.395 0.00 0.00 +0.021 A ATOM 13 C LIG 1 2.362 -6.289 1.252 0.00 0.00 -0.001 A ATOM 14 C LIG 1 2.359 -7.684 1.239 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 3 7 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 -1.600 -0.888 -1.145 0.00 0.00 +0.035 C BRANCH 15 16 ATOM 16 CA LIG 1 -2.718 -0.379 -0.226 0.00 0.00 +0.201 C BRANCH 16 17 ATOM 17 N LIG 1 -2.320 -0.443 1.162 0.00 0.00 -0.159 N ATOM 18 H LIG 1 -1.884 0.377 1.573 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -2.499 -1.553 1.959 0.00 0.00 +0.421 C ATOM 20 O LIG 1 -3.008 -2.613 1.608 0.00 0.00 -0.225 OA BRANCH 19 21 ATOM 21 O LIG 1 -2.021 -1.300 3.214 0.00 0.00 -0.441 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.141 -2.372 4.156 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -3.622 -2.709 4.322 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -1.547 -1.891 5.478 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -1.365 -3.576 3.624 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 26 ATOM 26 C LIG 1 -3.188 1.045 -0.573 0.00 0.00 +0.384 C ATOM 27 OXT LIG 1 -3.616 1.709 0.416 0.00 0.00 -0.244 OA ATOM 28 O LIG 1 -3.092 1.391 -1.783 0.00 0.00 -0.244 OA ENDBRANCH 16 26 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 11 ENDMDL MODEL 2044 REMARK Name = DCSD002272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.689 -1.373 4.755 0.00 0.00 -0.214 N ATOM 2 C LIG 1 -1.098 -1.390 3.471 0.00 0.00 +0.409 C ATOM 3 O LIG 1 -1.473 -2.061 2.513 0.00 0.00 -0.226 OA ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 -5.072 -3.798 5.547 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -4.904 -2.591 6.226 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.791 -1.793 5.966 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -2.845 -2.201 5.026 0.00 0.00 +0.058 A ATOM 8 C LIG 1 -3.012 -3.408 4.346 0.00 0.00 +0.015 A ATOM 9 C LIG 1 -4.126 -4.207 4.607 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 -1.137 -0.519 5.817 0.00 0.00 +0.215 C BRANCH 10 11 ATOM 11 C LIG 1 -0.735 -1.459 6.942 0.00 0.00 +0.385 C ATOM 12 O LIG 1 -1.304 -1.246 8.049 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 0.128 -2.328 6.632 0.00 0.00 -0.244 OA ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 2 14 ATOM 14 O LIG 1 0.009 -0.578 3.389 0.00 0.00 -0.442 OA BRANCH 14 15 ATOM 15 C LIG 1 0.696 -0.557 2.136 0.00 0.00 +0.138 C ATOM 16 C LIG 1 1.191 -1.970 1.829 0.00 0.00 +0.044 C ATOM 17 C LIG 1 1.873 0.406 2.273 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -0.273 -0.073 1.059 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 2 14 TORSDOF 5 ENDMDL MODEL 2045 REMARK Name = DCSD002273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CD GLN A 1 -0.358 1.301 -3.868 0.00 0.00 +0.242 C ATOM 2 OE1 GLN A 1 -0.808 2.231 -4.519 0.00 0.00 -0.273 OA ATOM 3 N GLN A 1 -0.961 0.655 -2.793 0.00 0.00 -0.196 N ATOM 4 H GLN A 1 -1.875 0.911 -2.432 0.00 0.00 +0.000 HD ATOM 5 CA GLN A 1 -0.134 -0.367 -2.218 0.00 0.00 +0.198 C ATOM 6 CB GLN A 1 0.900 -0.643 -3.293 0.00 0.00 +0.043 C ATOM 7 CG GLN A 1 0.998 0.671 -4.068 0.00 0.00 +0.089 C ENDROOT BRANCH 5 8 ATOM 8 C GLN A 1 0.462 0.211 -0.975 0.00 0.00 +0.384 C ATOM 9 OXT GLN A 1 0.145 -0.386 0.092 0.00 0.00 -0.244 OA ATOM 10 O GLN A 1 1.203 1.218 -1.150 0.00 0.00 -0.244 OA ENDBRANCH 5 8 TORSDOF 1 ENDMDL MODEL 2046 REMARK Name = DCSD002274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.559 0.106 -1.168 0.00 0.00 +0.411 C ATOM 2 O LIG 1 -1.584 -0.404 -1.616 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -0.018 -0.191 0.091 0.00 0.00 -0.186 N ATOM 4 C LIG 1 -0.669 -1.137 0.980 0.00 0.00 +0.189 C ATOM 5 C LIG 1 0.415 -1.527 1.964 0.00 0.00 +0.042 C ATOM 6 C LIG 1 1.296 -0.289 2.051 0.00 0.00 +0.088 C ATOM 7 C LIG 1 1.152 0.343 0.687 0.00 0.00 +0.234 C ATOM 8 O LIG 1 1.913 1.190 0.242 0.00 0.00 -0.274 OA ENDROOT BRANCH 4 9 ATOM 9 C LIG 1 -1.818 -0.513 1.751 0.00 0.00 +0.383 C ATOM 10 O LIG 1 -2.933 -1.087 1.599 0.00 0.00 -0.244 OA ATOM 11 O LIG 1 -1.516 0.498 2.443 0.00 0.00 -0.244 OA ENDBRANCH 4 9 BRANCH 1 12 ATOM 12 O LIG 1 0.186 1.034 -1.844 0.00 0.00 -0.429 OA BRANCH 12 13 ATOM 13 C LIG 1 -0.295 1.400 -3.142 0.00 0.00 +0.237 C BRANCH 13 17 ATOM 14 C LIG 1 2.356 4.311 -4.848 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.581 2.951 -5.064 0.00 0.00 -0.000 A ATOM 16 C LIG 1 1.719 2.005 -4.509 0.00 0.00 -0.001 A ATOM 17 C LIG 1 0.632 2.418 -3.739 0.00 0.00 +0.021 A ATOM 18 C LIG 1 0.407 3.778 -3.523 0.00 0.00 -0.001 A ATOM 19 C LIG 1 1.270 4.724 -4.077 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 2047 REMARK Name = DCSD002276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.057 -0.497 3.235 0.00 0.00 +0.335 C ATOM 2 O LIG 1 0.263 -0.345 2.035 0.00 0.00 -0.248 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -1.151 -0.380 3.849 0.00 0.00 -0.443 OA ATOM 4 C LIG 1 -2.254 -0.052 2.997 0.00 0.00 +0.256 C ENDBRANCH 1 3 BRANCH 1 5 ATOM 5 C LIG 1 1.165 -0.843 4.202 0.00 0.00 +0.198 C BRANCH 5 6 ATOM 6 N LIG 1 2.446 -0.978 3.570 0.00 0.00 -0.205 NA ATOM 7 H LIG 1 2.711 -0.100 3.109 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 3.493 -1.323 4.534 0.00 0.00 +0.108 C ENDBRANCH 5 6 ENDBRANCH 1 5 TORSDOF 3 ENDMDL MODEL 2048 REMARK Name = DCSD002277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.645 -1.735 -0.624 0.00 0.00 -0.434 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.202 -1.736 0.673 0.00 0.00 +0.406 C ATOM 3 O LIG 1 -2.887 -2.124 1.617 0.00 0.00 -0.226 OA ATOM 4 N LIG 1 -0.890 -1.252 0.791 0.00 0.00 -0.233 N ATOM 5 C LIG 1 -0.183 -1.388 2.066 0.00 0.00 +0.186 C ATOM 6 C LIG 1 0.643 -0.147 2.394 0.00 0.00 +0.058 C ATOM 7 C LIG 1 1.493 0.302 1.235 0.00 0.00 -0.022 A ATOM 8 C LIG 1 1.112 -0.001 -0.081 0.00 0.00 -0.006 A ATOM 9 C LIG 1 1.905 0.451 -1.147 0.00 0.00 -0.003 A ATOM 10 C LIG 1 3.054 1.203 -0.907 0.00 0.00 -0.000 A ATOM 11 C LIG 1 3.422 1.514 0.399 0.00 0.00 -0.000 A ATOM 12 C LIG 1 2.642 1.070 1.466 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -0.127 -0.802 -0.381 0.00 0.00 +0.124 C BRANCH 5 14 ATOM 14 C LIG 1 0.722 -2.609 2.102 0.00 0.00 +0.383 C ATOM 15 O LIG 1 0.337 -3.576 1.387 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 1.741 -2.503 2.840 0.00 0.00 -0.244 OA ENDBRANCH 5 14 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -3.975 -2.221 -0.836 0.00 0.00 +0.219 C BRANCH 17 22 ATOM 18 C LIG 1 -3.754 1.679 -4.137 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.023 0.555 -4.535 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -3.264 -0.648 -3.891 0.00 0.00 -0.004 A ATOM 21 C LIG 1 -4.229 -0.732 -2.861 0.00 0.00 -0.015 A ATOM 22 C LIG 1 -4.297 -2.150 -2.313 0.00 0.00 +0.088 C ATOM 23 C LIG 1 -3.261 -2.860 -3.174 0.00 0.00 -0.015 A ATOM 24 C LIG 1 -2.874 -4.190 -3.131 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -1.887 -4.617 -4.020 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -1.301 -3.719 -4.929 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -1.690 -2.377 -4.965 0.00 0.00 -0.000 A ATOM 28 C LIG 1 -4.951 0.380 -2.460 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -2.671 -1.953 -4.083 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -4.708 1.592 -3.109 0.00 0.00 -0.000 A ENDBRANCH 17 22 ENDBRANCH 1 17 TORSDOF 4 ENDMDL MODEL 2049 REMARK Name = DCSD002278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.829 0.102 4.672 0.00 0.00 -0.168 N ATOM 2 H LIG 1 -1.313 -0.442 5.356 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 4 O LIG 1 -1.799 0.853 2.477 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -3.080 0.698 5.079 0.00 0.00 +0.131 C BRANCH 5 6 ATOM 6 C LIG 1 -4.259 -0.230 4.833 0.00 0.00 +0.138 C BRANCH 6 7 ATOM 7 C LIG 1 -4.221 -1.592 5.537 0.00 0.00 +0.367 C ATOM 8 O LIG 1 -3.675 -1.625 6.674 0.00 0.00 -0.246 OA ATOM 9 O LIG 1 -4.747 -2.531 4.873 0.00 0.00 -0.246 OA ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 10 ATOM 10 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 0.561 -0.399 2.072 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -0.349 -1.022 1.015 0.00 0.00 +0.044 C ATOM 13 C LIG 1 1.854 -1.200 2.207 0.00 0.00 +0.044 C ATOM 14 C LIG 1 0.865 1.060 1.736 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 5 ENDMDL MODEL 2050 REMARK Name = DCSD002279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ARG A 1 -2.718 -0.379 -0.226 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N ARG A 1 -3.185 0.922 -0.648 0.00 0.00 -0.159 N ATOM 3 H ARG A 1 -3.969 0.965 -1.291 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -2.626 2.109 -0.225 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -1.679 2.221 0.547 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -3.287 3.159 -0.798 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 -2.811 4.463 -0.447 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 -2.953 4.643 1.064 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 -3.671 5.482 -1.192 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -1.349 4.579 -0.874 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C ARG A 1 -3.906 -1.353 -0.118 0.00 0.00 +0.384 C ATOM 12 OXT ARG A 1 -4.136 -1.765 1.056 0.00 0.00 -0.244 OA ATOM 13 O ARG A 1 -4.512 -1.624 -1.191 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB ARG A 1 -1.600 -0.888 -1.145 0.00 0.00 +0.037 C BRANCH 14 15 ATOM 15 CG ARG A 1 -1.044 -2.247 -0.696 0.00 0.00 +0.049 C BRANCH 15 16 ATOM 16 CD ARG A 1 0.028 -2.781 -1.641 0.00 0.00 +0.221 C BRANCH 16 17 ATOM 17 NE ARG A 1 1.167 -1.911 -1.724 0.00 0.00 -0.086 N ATOM 18 HE ARG A 1 1.203 -1.035 -1.182 0.00 0.00 +0.000 HD BRANCH 17 19 ATOM 19 CZ ARG A 1 2.290 -2.184 -2.531 0.00 0.00 +0.535 C ATOM 20 NH2 ARG A 1 2.332 -3.344 -3.297 0.00 0.00 +0.135 N ATOM 21 HH21 ARG A 1 1.562 -4.009 -3.289 0.00 0.00 +0.000 HD ATOM 22 HH22 ARG A 1 3.134 -3.558 -3.886 0.00 0.00 +0.000 HD BRANCH 19 23 ATOM 23 NH1 ARG A 1 3.367 -1.304 -2.574 0.00 0.00 +0.135 N ATOM 24 HH11 ARG A 1 4.185 -1.483 -3.150 0.00 0.00 +0.000 HD ATOM 25 HH12 ARG A 1 3.363 -0.447 -2.026 0.00 0.00 +0.000 HD ENDBRANCH 19 23 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 10 ENDMDL MODEL 2051 REMARK Name = DCSD002280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -1.600 -0.888 -1.145 0.00 0.00 +0.037 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 -2.718 -0.379 -0.226 0.00 0.00 +0.201 C BRANCH 2 3 ATOM 3 N UNK A 1 -3.185 0.922 -0.648 0.00 0.00 -0.159 N ATOM 4 H UNK A 1 -3.969 0.965 -1.291 0.00 0.00 +0.000 HD ATOM 5 C UNK A 0 -2.626 2.109 -0.225 0.00 0.00 +0.421 C ATOM 6 O UNK A 0 -1.679 2.221 0.547 0.00 0.00 -0.225 OA BRANCH 5 7 ATOM 7 O UNK A 0 -3.287 3.159 -0.798 0.00 0.00 -0.441 OA BRANCH 7 8 ATOM 8 C UNK A 0 -2.811 4.463 -0.447 0.00 0.00 +0.138 C ATOM 9 C UNK A 0 -2.953 4.643 1.064 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -3.671 5.482 -1.192 0.00 0.00 +0.044 C ATOM 11 C UNK A 0 -1.349 4.579 -0.874 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 2 3 BRANCH 2 12 ATOM 12 C UNK A 1 -3.906 -1.353 -0.118 0.00 0.00 +0.384 C ATOM 13 O UNK A 1 -4.136 -1.765 1.056 0.00 0.00 -0.244 OA ATOM 14 O UNK A 1 -4.512 -1.624 -1.191 0.00 0.00 -0.244 OA ENDBRANCH 2 12 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C UNK A 1 -1.044 -2.247 -0.696 0.00 0.00 +0.049 C BRANCH 15 16 ATOM 16 C UNK A 1 0.028 -2.781 -1.641 0.00 0.00 +0.221 C BRANCH 16 17 ATOM 17 N UNK A 1 1.167 -1.911 -1.724 0.00 0.00 -0.084 N ATOM 18 H UNK A 1 1.174 -1.014 -1.218 0.00 0.00 +0.000 HD BRANCH 17 19 ATOM 19 C UNK A 1 2.321 -2.213 -2.483 0.00 0.00 +0.568 C ATOM 20 N UNK A 1 2.380 -3.413 -3.197 0.00 0.00 +0.138 N ATOM 21 H UNK A 1 3.190 -3.669 -3.755 0.00 0.00 +0.000 HD ATOM 22 H UNK A 1 1.604 -4.071 -3.178 0.00 0.00 +0.000 HD BRANCH 19 23 ATOM 23 N UNK A 1 3.428 -1.355 -2.558 0.00 0.00 +0.272 N ATOM 24 H UNK A 1 4.225 -1.640 -3.125 0.00 0.00 +0.000 HD BRANCH 23 25 ATOM 25 N UNK A 1 3.560 -0.050 -1.881 0.00 0.00 +0.276 N ATOM 26 O UNK A 1 4.626 0.538 -2.088 0.00 0.00 +0.087 OA ATOM 27 O UNK A 1 2.626 0.347 -1.180 0.00 0.00 -0.539 OA ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 11 ENDMDL MODEL 2052 REMARK Name = DCSD002281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 1.172 -1.934 -1.514 0.00 0.00 -0.088 N ATOM 2 H UNK A 1 0.698 -2.391 -0.722 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C UNK A 1 2.158 -2.691 -2.188 0.00 0.00 +0.520 C ATOM 4 N UNK A 1 2.836 -2.134 -3.273 0.00 0.00 +0.134 N ATOM 5 H UNK A 1 3.551 -2.646 -3.783 0.00 0.00 +0.000 HD ATOM 6 H UNK A 1 2.631 -1.188 -3.588 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 N UNK A 1 2.491 -3.997 -1.806 0.00 0.00 +0.071 N ATOM 8 H UNK A 1 3.209 -4.496 -2.327 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 S UNK A 1 1.779 -4.825 -0.491 0.00 0.00 +0.156 S ATOM 10 O UNK A 1 0.411 -4.349 -0.427 0.00 0.00 -0.132 OA ATOM 11 O UNK A 1 2.091 -6.224 -0.700 0.00 0.00 -0.132 OA BRANCH 9 17 ATOM 12 C UNK A 1 2.799 -2.852 2.878 0.00 0.00 -0.003 A ATOM 13 C UNK A 1 3.915 -3.563 3.321 0.00 0.00 -0.022 A ATOM 14 C UNK A 1 4.615 -3.149 4.571 0.00 0.00 +0.031 C ATOM 15 C UNK A 1 4.375 -4.661 2.594 0.00 0.00 -0.003 A ATOM 16 C UNK A 1 3.721 -5.047 1.425 0.00 0.00 +0.021 A ATOM 17 C UNK A 1 2.605 -4.336 0.982 0.00 0.00 +0.144 A ATOM 18 C UNK A 1 2.145 -3.238 1.709 0.00 0.00 +0.021 A ENDBRANCH 9 17 ENDBRANCH 7 9 ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C UNK A 1 0.816 -0.594 -1.890 0.00 0.00 +0.220 C BRANCH 19 20 ATOM 20 C UNK A 1 -0.327 -0.036 -1.046 0.00 0.00 +0.049 C BRANCH 20 21 ATOM 21 C UNK A 1 -1.600 -0.888 -1.145 0.00 0.00 +0.037 C BRANCH 21 22 ATOM 22 C UNK A 1 -2.730 -0.359 -0.252 0.00 0.00 +0.201 C BRANCH 22 23 ATOM 23 N UNK A 1 -2.350 -0.395 1.143 0.00 0.00 -0.159 N ATOM 24 H UNK A 1 -1.918 0.431 1.543 0.00 0.00 +0.000 HD ATOM 25 C UNK A 0 -2.541 -1.490 1.959 0.00 0.00 +0.421 C ATOM 26 O UNK A 0 -3.047 -2.555 1.623 0.00 0.00 -0.225 OA BRANCH 25 27 ATOM 27 O UNK A 0 -2.080 -1.212 3.215 0.00 0.00 -0.441 OA BRANCH 27 28 ATOM 28 C UNK A 0 -2.214 -2.265 4.176 0.00 0.00 +0.138 C ATOM 29 C UNK A 0 -3.698 -2.596 4.330 0.00 0.00 +0.044 C ATOM 30 C UNK A 0 -1.637 -1.758 5.497 0.00 0.00 +0.044 C ATOM 31 C UNK A 0 -1.433 -3.480 3.679 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 32 ATOM 32 C UNK A 1 -3.193 1.059 -0.633 0.00 0.00 +0.384 C ATOM 33 O UNK A 1 -3.632 1.742 0.337 0.00 0.00 -0.244 OA ATOM 34 O UNK A 1 -3.079 1.380 -1.849 0.00 0.00 -0.244 OA ENDBRANCH 22 32 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 12 ENDMDL MODEL 2053 REMARK Name = DCSD002282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 1.172 -1.934 -1.514 0.00 0.00 -0.088 N ATOM 2 H UNK A 1 0.698 -2.391 -0.722 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C UNK A 1 2.158 -2.691 -2.188 0.00 0.00 +0.520 C ATOM 4 N UNK A 1 2.836 -2.134 -3.273 0.00 0.00 +0.134 N ATOM 5 H UNK A 1 3.551 -2.646 -3.783 0.00 0.00 +0.000 HD ATOM 6 H UNK A 1 2.631 -1.188 -3.588 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 N UNK A 1 2.491 -3.997 -1.806 0.00 0.00 +0.071 N ATOM 8 H UNK A 1 3.209 -4.496 -2.327 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 S UNK A 1 1.779 -4.825 -0.491 0.00 0.00 +0.156 S ATOM 10 O UNK A 1 0.411 -4.349 -0.427 0.00 0.00 -0.132 OA ATOM 11 O UNK A 1 2.091 -6.224 -0.700 0.00 0.00 -0.132 OA BRANCH 9 17 ATOM 12 C UNK A 1 2.799 -2.852 2.878 0.00 0.00 -0.003 A ATOM 13 C UNK A 1 3.915 -3.563 3.321 0.00 0.00 -0.022 A ATOM 14 C UNK A 1 4.615 -3.149 4.571 0.00 0.00 +0.031 C ATOM 15 C UNK A 1 4.375 -4.661 2.594 0.00 0.00 -0.003 A ATOM 16 C UNK A 1 3.721 -5.047 1.425 0.00 0.00 +0.021 A ATOM 17 C UNK A 1 2.605 -4.336 0.982 0.00 0.00 +0.144 A ATOM 18 C UNK A 1 2.145 -3.238 1.709 0.00 0.00 +0.021 A ENDBRANCH 9 17 ENDBRANCH 7 9 ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C UNK A 1 0.816 -0.594 -1.890 0.00 0.00 +0.220 C BRANCH 19 20 ATOM 20 C UNK A 1 -0.327 -0.036 -1.046 0.00 0.00 +0.049 C BRANCH 20 21 ATOM 21 C UNK A 1 -1.600 -0.888 -1.145 0.00 0.00 +0.037 C BRANCH 21 22 ATOM 22 C UNK A 1 -2.730 -0.359 -0.252 0.00 0.00 +0.201 C BRANCH 22 23 ATOM 23 N UNK A 1 -2.350 -0.395 1.143 0.00 0.00 -0.159 N ATOM 24 H UNK A 1 -1.918 0.431 1.543 0.00 0.00 +0.000 HD ATOM 25 C UNK A 0 -2.541 -1.490 1.959 0.00 0.00 +0.421 C ATOM 26 O UNK A 0 -3.047 -2.555 1.623 0.00 0.00 -0.225 OA BRANCH 25 27 ATOM 27 O UNK A 0 -2.080 -1.212 3.215 0.00 0.00 -0.441 OA BRANCH 27 28 ATOM 28 C UNK A 0 -2.214 -2.265 4.176 0.00 0.00 +0.138 C ATOM 29 C UNK A 0 -3.698 -2.596 4.330 0.00 0.00 +0.044 C ATOM 30 C UNK A 0 -1.637 -1.758 5.497 0.00 0.00 +0.044 C ATOM 31 C UNK A 0 -1.433 -3.480 3.679 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 32 ATOM 32 C UNK A 1 -3.193 1.059 -0.633 0.00 0.00 +0.384 C ATOM 33 O UNK A 1 -3.632 1.742 0.337 0.00 0.00 -0.244 OA ATOM 34 O UNK A 1 -3.079 1.380 -1.849 0.00 0.00 -0.244 OA ENDBRANCH 22 32 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 12 ENDMDL MODEL 2054 REMARK Name = DCSD002283 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.366 -0.390 -0.695 0.00 0.00 +0.206 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.658 -0.796 -1.624 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.512 -0.246 -1.665 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.548 -1.889 -2.462 0.00 0.00 +0.421 C ATOM 5 O LIG 1 0.416 -2.645 -2.526 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.680 -2.009 -3.217 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -1.703 -3.107 -4.137 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -0.547 -2.941 -5.122 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -3.043 -3.066 -4.869 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -1.562 -4.407 -3.346 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 1.323 0.503 -1.460 0.00 0.00 +0.342 C ATOM 12 O LIG 1 0.999 1.290 -2.341 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 2.606 0.309 -0.954 0.00 0.00 -0.423 OA BRANCH 13 18 ATOM 14 C LIG 1 4.825 3.149 -1.756 0.00 0.00 +0.078 A ATOM 15 C LIG 1 5.489 2.656 -2.879 0.00 0.00 +0.290 A ATOM 16 C LIG 1 5.193 1.381 -3.361 0.00 0.00 +0.078 A ATOM 17 C LIG 1 4.232 0.599 -2.720 0.00 0.00 +0.044 A ATOM 18 C LIG 1 3.568 1.092 -1.596 0.00 0.00 +0.149 A ATOM 19 C LIG 1 3.865 2.367 -1.114 0.00 0.00 +0.044 A BRANCH 15 20 ATOM 20 N LIG 1 6.467 3.452 -3.533 0.00 0.00 +0.081 N ATOM 21 O LIG 1 7.053 2.989 -4.542 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 6.719 4.596 -3.083 0.00 0.00 -0.576 OA ENDBRANCH 15 20 ENDBRANCH 13 18 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 1 23 ATOM 23 C LIG 1 -0.206 0.354 0.508 0.00 0.00 +0.122 C BRANCH 23 24 ATOM 24 C LIG 1 -0.806 -0.572 1.552 0.00 0.00 +0.263 C ATOM 25 O LIG 1 -0.811 -1.796 1.464 0.00 0.00 -0.272 OA ATOM 26 N LIG 1 -1.344 0.120 2.616 0.00 0.00 -0.088 N ATOM 27 H LIG 1 -1.780 -0.369 3.390 0.00 0.00 +0.000 HD ATOM 28 H LIG 1 -1.304 1.135 2.625 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 9 ENDMDL MODEL 2055 REMARK Name = DCSD002284 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.955 -0.530 -0.007 0.00 0.00 +0.135 C ENDROOT BRANCH 1 5 ATOM 2 C UNK A 1 1.335 3.627 1.219 0.00 0.00 +0.000 A ATOM 3 C UNK A 1 1.096 3.313 -0.119 0.00 0.00 -0.000 A ATOM 4 C UNK A 1 0.975 1.980 -0.512 0.00 0.00 -0.002 A ATOM 5 C UNK A 1 1.092 0.961 0.433 0.00 0.00 +0.003 A ATOM 6 C UNK A 1 1.331 1.275 1.771 0.00 0.00 -0.002 A ATOM 7 C UNK A 1 1.452 2.608 2.164 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK A 1 1.888 -1.505 0.779 0.00 0.00 +0.003 A ATOM 9 C UNK A 1 1.496 -2.827 0.988 0.00 0.00 -0.002 A ATOM 10 C UNK A 1 2.328 -3.699 1.690 0.00 0.00 -0.000 A ATOM 11 C UNK A 1 3.553 -3.248 2.182 0.00 0.00 +0.000 A ATOM 12 C UNK A 1 3.945 -1.926 1.973 0.00 0.00 -0.000 A ATOM 13 C UNK A 1 3.113 -1.054 1.271 0.00 0.00 -0.002 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C UNK A 1 -0.562 -0.870 0.125 0.00 0.00 +0.003 A ATOM 15 C UNK A 1 -1.062 -1.376 1.325 0.00 0.00 -0.002 A ATOM 16 C UNK A 1 -2.418 -1.680 1.444 0.00 0.00 -0.000 A ATOM 17 C UNK A 1 -3.275 -1.479 0.361 0.00 0.00 +0.000 A ATOM 18 C UNK A 1 -2.775 -0.974 -0.839 0.00 0.00 -0.000 A ATOM 19 C UNK A 1 -1.419 -0.669 -0.957 0.00 0.00 -0.002 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 N UNK A 1 1.378 -0.679 -1.381 0.00 0.00 -0.196 N ATOM 21 H UNK A 1 0.693 -1.026 -2.046 0.00 0.00 +0.000 HD ATOM 22 C UNK A 1 2.655 -0.367 -1.823 0.00 0.00 +0.244 C ATOM 23 O UNK A 1 3.563 0.065 -1.118 0.00 0.00 -0.273 OA BRANCH 22 24 ATOM 24 C UNK A 1 2.813 -0.640 -3.311 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 C UNK A 1 2.599 -2.107 -3.685 0.00 0.00 +0.210 C BRANCH 25 26 ATOM 26 N UNK A 1 1.185 -2.417 -3.651 0.00 0.00 -0.158 N ATOM 27 H UNK A 1 0.529 -1.686 -3.904 0.00 0.00 +0.000 HD ATOM 28 C UNK A 0 0.682 -3.648 -3.294 0.00 0.00 +0.421 C ATOM 29 O UNK A 0 1.345 -4.627 -2.965 0.00 0.00 -0.225 OA BRANCH 28 30 ATOM 30 O UNK A 0 -0.682 -3.623 -3.361 0.00 0.00 -0.441 OA BRANCH 30 31 ATOM 31 C UNK A 0 -1.347 -4.843 -3.015 0.00 0.00 +0.138 C ATOM 32 C UNK A 0 -0.892 -5.936 -3.981 0.00 0.00 +0.044 C ATOM 33 C UNK A 0 -2.849 -4.601 -3.147 0.00 0.00 +0.044 C ATOM 34 C UNK A 0 -0.984 -5.203 -1.575 0.00 0.00 +0.044 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 35 ATOM 35 C UNK A 1 3.186 -2.522 -5.048 0.00 0.00 +0.385 C ATOM 36 O UNK A 1 4.034 -3.460 -4.987 0.00 0.00 -0.244 OA ATOM 37 O UNK A 1 2.760 -1.896 -6.058 0.00 0.00 -0.244 OA ENDBRANCH 25 35 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 1 20 TORSDOF 10 ENDMDL MODEL 2056 REMARK Name = DCSD002285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.026 -3.094 3.463 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.974 -3.733 4.760 0.00 0.00 -0.158 N ATOM 3 H LIG 1 -2.308 -3.213 5.564 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.497 -5.010 4.963 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -1.062 -5.760 4.096 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.580 -5.324 6.291 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -1.116 -6.629 6.653 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -1.959 -7.668 5.915 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -1.286 -6.775 8.164 0.00 0.00 +0.044 C ATOM 10 C LIG 1 0.357 -6.747 6.264 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.267 -2.184 3.380 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.208 -2.513 4.160 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -3.208 -1.226 2.562 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -0.693 -2.396 3.185 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 C LIG 1 -0.427 -1.240 4.125 0.00 0.00 +0.320 C ATOM 16 O LIG 1 -0.802 -0.088 3.951 0.00 0.00 -0.250 OA BRANCH 15 17 ATOM 17 O LIG 1 0.312 -1.690 5.183 0.00 0.00 -0.443 OA BRANCH 17 18 ATOM 18 C LIG 1 0.661 -0.700 6.156 0.00 0.00 +0.235 C BRANCH 18 22 ATOM 19 C LIG 1 2.962 -2.549 9.269 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.603 -2.009 8.155 0.00 0.00 -0.000 A ATOM 21 C LIG 1 2.855 -1.408 7.143 0.00 0.00 -0.001 A ATOM 22 C LIG 1 1.466 -1.347 7.245 0.00 0.00 +0.021 A ATOM 23 C LIG 1 0.824 -1.887 8.360 0.00 0.00 -0.001 A ATOM 24 C LIG 1 1.572 -2.488 9.372 0.00 0.00 -0.000 A ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 2057 REMARK Name = DCSD002286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.395 0.355 7.725 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.295 1.603 7.480 0.00 0.00 -0.158 N ATOM 3 H LIG 1 -1.288 1.570 7.273 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.322 2.834 7.511 0.00 0.00 +0.421 C ATOM 5 O LIG 1 1.509 3.037 7.744 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -0.593 3.812 7.239 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -0.092 5.154 7.237 0.00 0.00 +0.138 C ATOM 8 C LIG 1 0.469 5.466 8.624 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -1.260 6.081 6.909 0.00 0.00 +0.044 C ATOM 10 C LIG 1 0.998 5.263 6.172 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -0.549 -0.628 8.445 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -1.480 -0.073 9.100 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -0.298 -1.857 8.302 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 0.991 -0.164 6.415 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 C LIG 1 -0.064 -0.550 5.400 0.00 0.00 +0.319 C ATOM 16 O LIG 1 -0.599 -1.647 5.322 0.00 0.00 -0.250 OA BRANCH 15 17 ATOM 17 O LIG 1 -0.307 0.516 4.576 0.00 0.00 -0.452 OA BRANCH 17 18 ATOM 18 C LIG 1 -1.272 0.298 3.548 0.00 0.00 +0.169 C ATOM 19 C LIG 1 -0.894 1.147 2.334 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -1.058 2.643 2.603 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.459 2.974 3.109 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -2.827 2.142 4.334 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -2.668 0.645 4.066 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 2058 REMARK Name = DCSD002287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.026 -3.094 3.463 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.974 -3.733 4.760 0.00 0.00 -0.158 N ATOM 3 H LIG 1 -2.848 -4.021 5.188 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.804 -3.973 5.447 0.00 0.00 +0.421 C ATOM 5 O LIG 1 0.325 -3.685 5.063 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.087 -4.587 6.634 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 0.041 -4.899 7.460 0.00 0.00 +0.138 C ATOM 8 C LIG 1 0.956 -5.852 6.694 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -0.488 -5.565 8.728 0.00 0.00 +0.044 C ATOM 10 C LIG 1 0.769 -3.599 7.799 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.174 -3.698 2.630 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -2.795 -4.333 1.603 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.344 -3.501 3.060 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -2.088 -1.576 3.645 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 C LIG 1 -2.002 -0.822 2.335 0.00 0.00 +0.320 C ATOM 16 O LIG 1 -1.445 -1.227 1.323 0.00 0.00 -0.250 OA BRANCH 15 17 ATOM 17 O LIG 1 -2.628 0.384 2.476 0.00 0.00 -0.444 OA ATOM 18 C LIG 1 -2.613 1.225 1.318 0.00 0.00 +0.256 C ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 2059 REMARK Name = DCSD002288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.026 -3.094 3.463 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.974 -3.733 4.760 0.00 0.00 -0.158 N ATOM 3 H LIG 1 -2.308 -3.213 5.564 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.497 -5.010 4.963 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -1.062 -5.760 4.096 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.580 -5.324 6.291 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -1.116 -6.629 6.653 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -1.959 -7.668 5.915 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -1.286 -6.775 8.164 0.00 0.00 +0.044 C ATOM 10 C LIG 1 0.357 -6.747 6.264 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.267 -2.184 3.380 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.130 -2.555 2.532 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -3.288 -1.190 4.157 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -0.693 -2.396 3.185 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 C LIG 1 -0.610 -1.821 1.787 0.00 0.00 +0.319 C ATOM 16 O LIG 1 -1.215 -2.244 0.813 0.00 0.00 -0.250 OA BRANCH 15 17 ATOM 17 O LIG 1 0.263 -0.770 1.793 0.00 0.00 -0.456 OA BRANCH 17 18 ATOM 18 C LIG 1 0.464 -0.129 0.529 0.00 0.00 +0.136 C ATOM 19 C LIG 1 1.030 -1.155 -0.452 0.00 0.00 +0.044 C ATOM 20 C LIG 1 1.455 1.012 0.744 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -0.879 0.411 0.039 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 2060 REMARK Name = DCSD002289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.777 0.335 -3.458 0.00 0.00 +0.208 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.882 1.429 -3.738 0.00 0.00 -0.159 N ATOM 3 H LIG 1 2.156 2.360 -3.436 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.674 1.286 -4.392 0.00 0.00 +0.421 C ATOM 5 O LIG 1 0.210 0.232 -4.814 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.062 2.503 -4.504 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -1.208 2.504 -5.165 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -1.014 1.991 -6.591 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -1.719 3.943 -5.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -2.163 1.601 -4.386 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 2.423 -0.392 -2.167 0.00 0.00 +0.338 C ATOM 12 O LIG 1 3.001 -1.409 -1.799 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 1.398 0.212 -1.504 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 0.990 -0.416 -0.284 0.00 0.00 +0.235 C BRANCH 14 18 ATOM 15 C LIG 1 -2.240 1.826 1.434 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.508 0.787 0.542 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -1.458 0.059 -0.017 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -0.140 0.368 0.317 0.00 0.00 +0.021 A ATOM 19 C LIG 1 0.129 1.406 1.209 0.00 0.00 -0.001 A ATOM 20 C LIG 1 -0.921 2.135 1.768 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 1 21 ATOM 21 C LIG 1 4.235 0.789 -3.470 0.00 0.00 +0.147 C BRANCH 21 22 ATOM 22 C LIG 1 4.707 1.806 -2.420 0.00 0.00 +0.367 C ATOM 23 O LIG 1 3.832 2.260 -1.633 0.00 0.00 -0.246 OA ATOM 24 O LIG 1 5.944 2.069 -2.478 0.00 0.00 -0.246 OA ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 9 ENDMDL MODEL 2061 REMARK Name = DCSD002290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -0.191 -3.798 2.631 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -1.238 -2.975 3.198 0.00 0.00 -0.158 N ATOM 3 H UNK A 1 -1.206 -1.976 3.028 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -2.275 -3.473 3.955 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -2.450 -4.652 4.245 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -3.094 -2.450 4.341 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 -4.223 -2.821 5.140 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 -5.094 -3.783 4.334 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 -4.994 -1.544 5.467 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -3.716 -3.485 6.419 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK A 1 0.253 -3.314 1.235 0.00 0.00 +0.385 C ATOM 12 O UNK A 1 -0.592 -2.623 0.599 0.00 0.00 -0.244 OA ATOM 13 O UNK A 1 1.427 -3.640 0.897 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C UNK A 1 0.931 -4.040 3.645 0.00 0.00 +0.093 C BRANCH 14 15 ATOM 15 S UNK A 1 1.930 -2.570 3.984 0.00 0.00 -0.115 S BRANCH 15 16 ATOM 16 C UNK A 1 3.128 -3.291 5.132 0.00 0.00 +0.173 C BRANCH 16 19 ATOM 17 C UNK A 1 3.322 -3.882 7.532 0.00 0.00 +0.243 C ATOM 18 O UNK A 1 4.472 -4.308 7.470 0.00 0.00 -0.273 OA ATOM 19 N UNK A 1 2.591 -3.374 6.472 0.00 0.00 -0.193 N ATOM 20 H UNK A 1 1.643 -3.049 6.641 0.00 0.00 +0.000 HD ATOM 21 C UNK A 1 2.544 -3.862 8.820 0.00 0.00 +0.097 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 2062 REMARK Name = DCSD002291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -3.082 0.695 5.078 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -1.830 0.100 4.671 0.00 0.00 -0.158 N ATOM 3 H UNK A 1 -1.859 -0.677 4.018 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.598 0.526 5.120 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -0.402 1.447 5.907 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 0.390 -0.233 4.556 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 1.727 0.098 4.933 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 2.007 1.541 4.513 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 2.663 -0.864 4.204 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 1.860 -0.064 6.446 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK A 1 -4.112 0.750 3.931 0.00 0.00 +0.385 C ATOM 12 O UNK A 1 -3.634 0.721 2.761 0.00 0.00 -0.244 OA ATOM 13 O UNK A 1 -5.323 0.787 4.292 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C UNK A 1 -3.578 0.092 6.396 0.00 0.00 +0.091 C BRANCH 14 15 ATOM 15 S UNK A 1 -4.161 -1.629 6.237 0.00 0.00 -0.133 S BRANCH 15 16 ATOM 16 C UNK A 1 -4.685 -1.879 7.947 0.00 0.00 +0.084 C BRANCH 16 20 ATOM 17 C UNK A 1 -6.273 -5.816 8.594 0.00 0.00 +0.000 A ATOM 18 C UNK A 1 -4.986 -5.501 9.033 0.00 0.00 -0.000 A ATOM 19 C UNK A 1 -4.471 -4.222 8.822 0.00 0.00 -0.003 A ATOM 20 C UNK A 1 -5.242 -3.258 8.174 0.00 0.00 -0.011 A ATOM 21 C UNK A 1 -6.528 -3.572 7.735 0.00 0.00 -0.003 A ATOM 22 C UNK A 1 -7.043 -4.851 7.946 0.00 0.00 -0.000 A ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 2063 REMARK Name = DCSD002292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -3.082 0.695 5.078 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -1.830 0.100 4.671 0.00 0.00 -0.158 N ATOM 3 H UNK A 1 -1.859 -0.677 4.018 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.598 0.526 5.120 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -0.402 1.447 5.907 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 0.390 -0.233 4.556 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 1.727 0.098 4.933 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 2.007 1.541 4.513 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 2.663 -0.864 4.204 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 1.860 -0.064 6.446 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK A 1 -4.112 0.750 3.931 0.00 0.00 +0.385 C ATOM 12 O UNK A 1 -3.634 0.721 2.761 0.00 0.00 -0.244 OA ATOM 13 O UNK A 1 -5.323 0.787 4.292 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C UNK A 1 -3.578 0.092 6.396 0.00 0.00 +0.091 C BRANCH 14 15 ATOM 15 S UNK A 1 -4.161 -1.629 6.237 0.00 0.00 -0.133 S BRANCH 15 16 ATOM 16 C UNK A 1 -4.685 -1.879 7.947 0.00 0.00 +0.084 C BRANCH 16 22 ATOM 17 C UNK A 1 -7.044 -4.849 7.943 0.00 0.00 -0.005 A ATOM 18 C UNK A 1 -6.274 -5.816 8.591 0.00 0.00 -0.022 A ATOM 19 C UNK A 1 -6.825 -7.183 8.814 0.00 0.00 +0.031 C ATOM 20 C UNK A 1 -4.988 -5.503 9.030 0.00 0.00 -0.005 A ATOM 21 C UNK A 1 -4.471 -4.224 8.821 0.00 0.00 -0.004 A ATOM 22 C UNK A 1 -5.242 -3.258 8.174 0.00 0.00 -0.011 A ATOM 23 C UNK A 1 -6.528 -3.571 7.735 0.00 0.00 -0.004 A ENDBRANCH 16 22 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 2064 REMARK Name = DCSD002293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -3.082 0.695 5.078 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -1.830 0.100 4.671 0.00 0.00 -0.158 N ATOM 3 H UNK A 1 -1.859 -0.677 4.018 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.598 0.526 5.120 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -0.402 1.447 5.907 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 0.390 -0.233 4.556 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 1.727 0.098 4.933 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 2.007 1.541 4.513 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 2.663 -0.864 4.204 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 1.860 -0.064 6.446 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK A 1 -4.112 0.750 3.931 0.00 0.00 +0.385 C ATOM 12 O UNK A 1 -3.634 0.721 2.761 0.00 0.00 -0.244 OA ATOM 13 O UNK A 1 -5.323 0.787 4.292 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C UNK A 1 -3.578 0.092 6.396 0.00 0.00 +0.091 C BRANCH 14 15 ATOM 15 S UNK A 1 -4.161 -1.629 6.237 0.00 0.00 -0.133 S BRANCH 15 16 ATOM 16 C UNK A 1 -4.099 -2.081 7.984 0.00 0.00 +0.084 C BRANCH 16 18 ATOM 17 C UNK A 1 -2.149 -3.659 8.095 0.00 0.00 -0.000 A ATOM 18 C UNK A 1 -2.705 -2.425 8.432 0.00 0.00 -0.011 A ATOM 19 C UNK A 1 -1.969 -1.511 9.186 0.00 0.00 -0.000 A ATOM 20 C UNK A 1 -0.677 -1.831 9.602 0.00 0.00 +0.037 A ATOM 21 C UNK A 1 -0.120 -3.065 9.264 0.00 0.00 +0.139 A ATOM 22 C UNK A 1 -0.857 -3.979 8.511 0.00 0.00 +0.037 A BRANCH 21 23 ATOM 23 O UNK A 1 1.140 -3.377 9.671 0.00 0.00 -0.471 OA ATOM 24 C UNK A 1 1.837 -2.396 10.439 0.00 0.00 +0.253 C ENDBRANCH 21 23 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 2065 REMARK Name = DCSD002294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLN A 1 1.249 -1.321 2.149 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N GLN A 1 -0.103 -1.007 2.551 0.00 0.00 -0.159 N ATOM 3 H GLN A 1 -0.851 -1.615 2.232 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.435 0.072 3.342 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 0.352 0.893 3.802 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -1.786 0.096 3.544 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 -2.278 1.170 4.354 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 -1.641 1.065 5.739 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 -3.795 1.019 4.447 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -1.909 2.493 3.683 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C GLN A 1 1.249 -1.928 0.734 0.00 0.00 +0.384 C ATOM 12 OXT GLN A 1 1.825 -1.258 -0.166 0.00 0.00 -0.244 OA ATOM 13 O GLN A 1 0.667 -3.049 0.648 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB GLN A 1 1.941 -2.211 3.188 0.00 0.00 +0.043 C BRANCH 14 15 ATOM 15 CG GLN A 1 3.394 -2.522 2.821 0.00 0.00 +0.091 C BRANCH 15 16 ATOM 16 CD GLN A 1 4.053 -3.455 3.819 0.00 0.00 +0.261 C ATOM 17 OE1 GLN A 1 3.488 -3.909 4.809 0.00 0.00 -0.272 OA ATOM 18 NE2 GLN A 1 5.361 -3.735 3.488 0.00 0.00 -0.088 N ATOM 19 HE21 GLN A 1 5.945 -4.344 4.052 0.00 0.00 +0.000 HD ATOM 20 HE22 GLN A 1 5.755 -3.317 2.651 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 2066 REMARK Name = DCSD002295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.522 -0.372 -0.884 0.00 0.00 +0.135 C ENDROOT BRANCH 1 5 ATOM 2 C UNK A 1 1.895 3.352 0.898 0.00 0.00 +0.000 A ATOM 3 C UNK A 1 0.692 3.318 0.193 0.00 0.00 -0.000 A ATOM 4 C UNK A 1 0.252 2.124 -0.378 0.00 0.00 -0.002 A ATOM 5 C UNK A 1 1.015 0.964 -0.244 0.00 0.00 +0.003 A ATOM 6 C UNK A 1 2.218 0.998 0.461 0.00 0.00 -0.002 A ATOM 7 C UNK A 1 2.658 2.192 1.032 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK A 1 1.675 -1.267 -1.436 0.00 0.00 +0.003 A ATOM 9 C UNK A 1 1.534 -2.655 -1.452 0.00 0.00 -0.002 A ATOM 10 C UNK A 1 2.564 -3.456 -1.945 0.00 0.00 -0.000 A ATOM 11 C UNK A 1 3.736 -2.869 -2.422 0.00 0.00 +0.000 A ATOM 12 C UNK A 1 3.877 -1.482 -2.407 0.00 0.00 -0.000 A ATOM 13 C UNK A 1 2.847 -0.681 -1.914 0.00 0.00 -0.002 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C UNK A 1 -0.344 -1.069 0.212 0.00 0.00 +0.003 A ATOM 15 C UNK A 1 0.253 -1.943 1.120 0.00 0.00 -0.002 A ATOM 16 C UNK A 1 -0.521 -2.566 2.099 0.00 0.00 -0.000 A ATOM 17 C UNK A 1 -1.891 -2.314 2.170 0.00 0.00 +0.000 A ATOM 18 C UNK A 1 -2.488 -1.440 1.262 0.00 0.00 -0.000 A ATOM 19 C UNK A 1 -1.714 -0.817 0.283 0.00 0.00 -0.002 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 N UNK A 1 -0.285 -0.092 -2.048 0.00 0.00 -0.196 N ATOM 21 H UNK A 1 -1.249 -0.413 -2.063 0.00 0.00 +0.000 HD ATOM 22 C UNK A 1 0.204 0.599 -3.147 0.00 0.00 +0.242 C ATOM 23 O UNK A 1 1.346 1.039 -3.252 0.00 0.00 -0.273 OA BRANCH 22 24 ATOM 24 C UNK A 1 -0.852 0.751 -4.228 0.00 0.00 +0.089 C BRANCH 24 25 ATOM 25 C UNK A 1 -1.357 -0.600 -4.742 0.00 0.00 +0.043 C BRANCH 25 26 ATOM 26 C UNK A 1 -0.275 -1.448 -5.421 0.00 0.00 +0.202 C BRANCH 26 27 ATOM 27 N UNK A 1 -0.784 -2.763 -5.743 0.00 0.00 -0.159 N ATOM 28 H UNK A 1 -1.158 -2.917 -6.673 0.00 0.00 +0.000 HD ATOM 29 C UNK A 0 -0.789 -3.819 -4.857 0.00 0.00 +0.421 C ATOM 30 O UNK A 0 -0.373 -3.789 -3.704 0.00 0.00 -0.225 OA BRANCH 29 31 ATOM 31 O UNK A 0 -1.332 -4.919 -5.458 0.00 0.00 -0.441 OA BRANCH 31 32 ATOM 32 C UNK A 0 -1.403 -6.100 -4.651 0.00 0.00 +0.138 C ATOM 33 C UNK A 0 0.015 -6.494 -4.240 0.00 0.00 +0.044 C ATOM 34 C UNK A 0 -2.041 -7.199 -5.498 0.00 0.00 +0.044 C ATOM 35 C UNK A 0 -2.263 -5.800 -3.424 0.00 0.00 +0.044 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 36 ATOM 36 C UNK A 1 0.432 -0.774 -6.613 0.00 0.00 +0.384 C ATOM 37 O UNK A 1 1.675 -0.588 -6.481 0.00 0.00 -0.244 OA ATOM 38 O UNK A 1 -0.308 -0.510 -7.603 0.00 0.00 -0.244 OA ENDBRANCH 26 36 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 1 20 TORSDOF 11 ENDMDL MODEL 2067 REMARK Name = DCSD002296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -0.253 -1.033 4.805 0.00 0.00 -0.198 N ATOM 2 H UNK A 1 0.271 -1.077 5.673 0.00 0.00 +0.000 HD ATOM 3 C UNK A 1 -0.716 0.198 4.367 0.00 0.00 +0.242 C ATOM 4 O UNK A 1 -1.359 0.386 3.337 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C UNK A 1 2.086 -1.682 1.321 0.00 0.00 -0.000 A ATOM 6 C UNK A 1 1.474 -1.718 2.575 0.00 0.00 +0.001 A ATOM 7 C UNK A 1 0.161 -2.191 2.714 0.00 0.00 +0.036 A ATOM 8 C UNK A 1 -0.489 -2.257 4.072 0.00 0.00 +0.145 C ATOM 9 C UNK A 1 -1.965 -2.543 3.982 0.00 0.00 +0.036 A ATOM 10 C UNK A 1 -2.538 -2.950 2.773 0.00 0.00 +0.143 A ATOM 11 O UNK A 1 -1.823 -3.084 1.605 0.00 0.00 -0.454 OA ATOM 12 C UNK A 1 -3.901 -3.246 2.697 0.00 0.00 +0.037 A ATOM 13 C UNK A 1 -4.705 -3.126 3.829 0.00 0.00 +0.003 A ATOM 14 C UNK A 1 -4.149 -2.711 5.037 0.00 0.00 -0.000 A ATOM 15 C UNK A 1 -2.786 -2.422 5.114 0.00 0.00 +0.001 A ATOM 16 C UNK A 1 -0.530 -2.617 1.575 0.00 0.00 +0.143 A ATOM 17 C UNK A 1 0.085 -2.587 0.320 0.00 0.00 +0.037 A ATOM 18 C UNK A 1 1.392 -2.118 0.195 0.00 0.00 +0.003 A ENDBRANCH 1 8 BRANCH 3 19 ATOM 19 C UNK A 1 -0.332 1.312 5.325 0.00 0.00 +0.089 C BRANCH 19 20 ATOM 20 C UNK A 1 -0.835 2.681 4.857 0.00 0.00 +0.043 C BRANCH 20 21 ATOM 21 C UNK A 1 -0.528 3.821 5.836 0.00 0.00 +0.202 C BRANCH 21 22 ATOM 22 N UNK A 1 -1.266 3.647 7.068 0.00 0.00 -0.159 N ATOM 23 H UNK A 1 -0.807 3.175 7.839 0.00 0.00 +0.000 HD ATOM 24 C UNK A 0 -2.559 4.088 7.253 0.00 0.00 +0.421 C ATOM 25 O UNK A 0 -3.243 4.673 6.420 0.00 0.00 -0.225 OA BRANCH 24 26 ATOM 26 O UNK A 0 -2.974 3.776 8.517 0.00 0.00 -0.441 OA BRANCH 26 27 ATOM 27 C UNK A 0 -4.308 4.176 8.852 0.00 0.00 +0.138 C ATOM 28 C UNK A 0 -4.403 5.696 8.736 0.00 0.00 +0.044 C ATOM 29 C UNK A 0 -4.574 3.730 10.289 0.00 0.00 +0.044 C ATOM 30 C UNK A 0 -5.277 3.493 7.889 0.00 0.00 +0.044 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 31 ATOM 31 C UNK A 1 0.970 4.095 6.072 0.00 0.00 +0.384 C ATOM 32 O UNK A 1 1.267 4.587 7.198 0.00 0.00 -0.244 OA ATOM 33 O UNK A 1 1.738 3.768 5.122 0.00 0.00 -0.244 OA ENDBRANCH 21 31 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 3 19 TORSDOF 8 ENDMDL MODEL 2068 REMARK Name = DCSD002297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.414 -0.726 1.433 0.00 0.00 +0.198 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.199 0.435 2.259 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -0.707 0.896 2.210 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 1.149 0.959 3.113 0.00 0.00 +0.421 C ATOM 5 O LIG 1 2.281 0.516 3.279 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.643 2.055 3.753 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.527 2.703 4.675 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.906 1.706 5.769 0.00 0.00 +0.044 C ATOM 9 C LIG 1 0.779 3.894 5.269 0.00 0.00 +0.044 C ATOM 10 C LIG 1 2.766 3.172 3.913 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -0.849 -1.563 1.276 0.00 0.00 +0.342 C ATOM 12 O LIG 1 -0.861 -2.643 0.692 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 -1.945 -0.944 1.863 0.00 0.00 -0.423 OA BRANCH 13 18 ATOM 14 C LIG 1 -4.649 -3.348 2.598 0.00 0.00 +0.078 A ATOM 15 C LIG 1 -5.480 -3.156 1.495 0.00 0.00 +0.290 A ATOM 16 C LIG 1 -5.133 -2.227 0.514 0.00 0.00 +0.078 A ATOM 17 C LIG 1 -3.955 -1.490 0.637 0.00 0.00 +0.044 A ATOM 18 C LIG 1 -3.124 -1.682 1.740 0.00 0.00 +0.149 A ATOM 19 C LIG 1 -3.471 -2.611 2.721 0.00 0.00 +0.044 A BRANCH 15 20 ATOM 20 N LIG 1 -6.679 -3.906 1.369 0.00 0.00 +0.081 N ATOM 21 O LIG 1 -7.412 -3.718 0.368 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 -6.972 -4.737 2.262 0.00 0.00 -0.576 OA ENDBRANCH 15 20 ENDBRANCH 13 18 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 1 23 ATOM 23 C LIG 1 1.018 -0.357 0.073 0.00 0.00 +0.043 C BRANCH 23 24 ATOM 24 C LIG 1 0.067 0.409 -0.853 0.00 0.00 +0.091 C BRANCH 24 25 ATOM 25 C LIG 1 0.693 0.699 -2.204 0.00 0.00 +0.261 C ATOM 26 O LIG 1 1.829 0.360 -2.521 0.00 0.00 -0.272 OA ATOM 27 N LIG 1 -0.161 1.388 -3.038 0.00 0.00 -0.088 N ATOM 28 H LIG 1 0.103 1.661 -3.980 0.00 0.00 +0.000 HD ATOM 29 H LIG 1 -1.086 1.632 -2.699 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 10 ENDMDL MODEL 2069 REMARK Name = DCSD002299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.556 -3.832 -5.763 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.646 -2.793 -6.764 0.00 0.00 -0.159 N ATOM 3 H LIG 1 0.204 -2.514 -7.242 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.823 -2.161 -7.106 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -2.926 -2.387 -6.619 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.579 -1.232 -8.078 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.718 -0.493 -8.534 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -3.731 -1.473 -9.123 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -2.233 0.485 -9.602 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -3.316 0.261 -7.347 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -0.123 -5.157 -6.415 0.00 0.00 +0.384 C ATOM 12 OXT LIG 1 -0.963 -6.100 -6.385 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 1.044 -5.142 -6.903 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 0.357 -3.403 -4.609 0.00 0.00 +0.045 C BRANCH 14 15 ATOM 15 C LIG 1 -0.303 -2.375 -3.685 0.00 0.00 +0.112 C BRANCH 15 16 ATOM 16 C LIG 1 -1.547 -2.925 -3.026 0.00 0.00 +0.317 C ATOM 17 O LIG 1 -1.586 -3.912 -2.304 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 O LIG 1 -2.611 -2.138 -3.364 0.00 0.00 -0.444 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.870 -2.531 -2.807 0.00 0.00 +0.235 C BRANCH 19 23 ATOM 20 C LIG 1 -6.900 0.203 -4.130 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.616 -0.939 -4.879 0.00 0.00 -0.000 A ATOM 22 C LIG 1 -5.631 -1.828 -4.448 0.00 0.00 -0.001 A ATOM 23 C LIG 1 -4.930 -1.575 -3.269 0.00 0.00 +0.021 A ATOM 24 C LIG 1 -5.214 -0.433 -2.521 0.00 0.00 -0.001 A ATOM 25 C LIG 1 -6.199 0.456 -2.951 0.00 0.00 -0.000 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 10 ENDMDL MODEL 2070 REMARK Name = DCSD002300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.556 -3.832 -5.763 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.797 -2.731 -6.668 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -0.175 -2.619 -7.462 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.824 -1.824 -6.513 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -2.653 -1.827 -5.609 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.785 -0.908 -7.526 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.800 0.102 -7.494 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -4.165 -0.577 -7.584 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -2.575 1.018 -8.695 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -2.665 0.884 -6.189 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -0.017 -5.046 -6.541 0.00 0.00 +0.384 C ATOM 12 OXT LIG 1 -0.752 -6.072 -6.562 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 1.120 -4.866 -7.066 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 0.357 -3.403 -4.609 0.00 0.00 +0.045 C BRANCH 14 15 ATOM 15 C LIG 1 0.531 -4.501 -3.555 0.00 0.00 +0.112 C BRANCH 15 16 ATOM 16 C LIG 1 -0.792 -4.928 -2.961 0.00 0.00 +0.317 C ATOM 17 O LIG 1 -1.260 -6.057 -3.019 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 O LIG 1 -1.369 -3.852 -2.349 0.00 0.00 -0.456 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.635 -4.101 -1.729 0.00 0.00 +0.136 C ATOM 20 C LIG 1 -3.619 -4.567 -2.802 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.106 -2.791 -1.101 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -2.449 -5.175 -0.658 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 2071 REMARK Name = DCSD002301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.556 -3.832 -5.763 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.797 -2.731 -6.668 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -0.175 -2.619 -7.462 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.824 -1.824 -6.513 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -2.653 -1.827 -5.609 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.785 -0.908 -7.526 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.800 0.102 -7.494 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -4.165 -0.577 -7.584 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -2.575 1.018 -8.695 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -2.665 0.884 -6.189 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -0.017 -5.046 -6.541 0.00 0.00 +0.384 C ATOM 12 OXT LIG 1 -0.752 -6.072 -6.562 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 1.120 -4.866 -7.066 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 0.357 -3.403 -4.609 0.00 0.00 +0.045 C BRANCH 14 15 ATOM 15 C LIG 1 0.531 -4.501 -3.555 0.00 0.00 +0.112 C BRANCH 15 16 ATOM 16 C LIG 1 -0.792 -4.928 -2.961 0.00 0.00 +0.317 C ATOM 17 O LIG 1 -1.260 -6.057 -3.019 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 O LIG 1 -1.369 -3.852 -2.349 0.00 0.00 -0.456 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.635 -4.101 -1.729 0.00 0.00 +0.136 C ATOM 20 C LIG 1 -3.619 -4.567 -2.802 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.106 -2.791 -1.101 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -2.449 -5.175 -0.658 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 2072 REMARK Name = DCSD002302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.376 1.765 2.807 0.00 0.00 +0.082 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.145 0.327 0.726 0.00 0.00 +0.205 C ATOM 3 N LIG 1 0.298 0.528 -0.208 0.00 0.00 -0.223 N ATOM 4 C LIG 1 -0.925 1.139 0.304 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -0.493 1.205 1.748 0.00 0.00 +0.081 C ATOM 6 C LIG 1 0.523 0.173 -1.700 0.00 0.00 +0.422 C ATOM 7 O LIG 1 1.591 -0.336 -2.002 0.00 0.00 -0.223 OA ATOM 8 N LIG 1 0.701 0.731 1.962 0.00 0.00 -0.228 NA BRANCH 6 9 ATOM 9 O LIG 1 -0.522 0.479 -2.509 0.00 0.00 -0.440 OA BRANCH 9 10 ATOM 10 C LIG 1 -0.337 0.160 -3.891 0.00 0.00 +0.138 C ATOM 11 C LIG 1 0.865 0.946 -4.415 0.00 0.00 +0.044 C ATOM 12 C LIG 1 -1.608 0.566 -4.632 0.00 0.00 -0.087 C ATOM 13 C LIG 1 -0.099 -1.344 -4.015 0.00 0.00 +0.135 C ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 1 5 BRANCH 1 14 ATOM 14 CA LIG 1 -2.324 0.723 3.417 0.00 0.00 +0.225 C BRANCH 14 15 ATOM 15 N LIG 1 -1.618 -0.139 4.340 0.00 0.00 -0.159 N ATOM 16 H LIG 1 -1.596 0.124 5.320 0.00 0.00 +0.001 HD ATOM 17 C LIG 1 -0.973 -1.296 3.962 0.00 0.00 +0.421 C ATOM 18 O LIG 1 -0.911 -1.744 2.822 0.00 0.00 -0.225 OA BRANCH 17 19 ATOM 19 O LIG 1 -0.404 -1.883 5.058 0.00 0.00 -0.441 OA BRANCH 19 20 ATOM 20 C LIG 1 0.305 -3.103 4.815 0.00 0.00 +0.138 C ATOM 21 C LIG 1 -0.673 -4.128 4.241 0.00 0.00 +0.044 C ATOM 22 C LIG 1 0.863 -3.585 6.153 0.00 0.00 +0.044 C ATOM 23 C LIG 1 1.438 -2.820 3.830 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 14 15 BRANCH 14 24 ATOM 24 C LIG 1 -3.550 1.344 4.112 0.00 0.00 +0.385 C ATOM 25 OXT LIG 1 -4.662 0.982 3.629 0.00 0.00 -0.244 OA ATOM 26 O LIG 1 -3.316 2.127 5.074 0.00 0.00 -0.244 OA ENDBRANCH 14 24 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 2073 REMARK Name = DCSD002303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.320 -0.092 1.087 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -0.906 -0.449 0.350 0.00 0.00 +0.094 C ATOM 3 C LIG 1 -0.461 0.018 -1.010 0.00 0.00 +0.080 C ATOM 4 N LIG 1 0.738 0.518 -1.022 0.00 0.00 -0.228 NA ATOM 5 C LIG 1 1.169 0.427 0.278 0.00 0.00 +0.180 C ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 0.479 -0.325 2.524 0.00 0.00 +0.257 C BRANCH 6 7 ATOM 7 O LIG 1 0.421 -1.683 2.951 0.00 0.00 -0.327 OA BRANCH 7 8 ATOM 8 C LIG 1 0.590 -1.799 4.357 0.00 0.00 +0.171 C BRANCH 8 12 ATOM 9 C LIG 1 0.389 -5.941 5.455 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.616 -5.366 5.124 0.00 0.00 -0.000 A ATOM 11 C LIG 1 1.681 -4.019 4.768 0.00 0.00 -0.002 A ATOM 12 C LIG 1 0.519 -3.248 4.741 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.708 -3.823 5.072 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -0.773 -5.170 5.428 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 -1.338 -0.097 -2.206 0.00 0.00 +0.081 C BRANCH 15 16 ATOM 16 CA LIG 1 -1.120 -1.398 -2.992 0.00 0.00 +0.207 C BRANCH 16 17 ATOM 17 N LIG 1 -1.743 -2.518 -2.319 0.00 0.00 -0.159 N ATOM 18 H LIG 1 -2.749 -2.500 -2.191 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -1.046 -3.606 -1.843 0.00 0.00 +0.421 C ATOM 20 O LIG 1 0.167 -3.772 -1.921 0.00 0.00 -0.225 OA BRANCH 19 21 ATOM 21 O LIG 1 -1.913 -4.488 -1.261 0.00 0.00 -0.441 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.326 -5.675 -0.718 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -0.635 -6.438 -1.848 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -2.452 -6.512 -0.116 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -0.321 -5.271 0.360 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 26 ATOM 26 C LIG 1 -1.611 -1.323 -4.450 0.00 0.00 +0.385 C ATOM 27 OXT LIG 1 -0.709 -1.523 -5.315 0.00 0.00 -0.244 OA ATOM 28 O LIG 1 -2.838 -1.080 -4.620 0.00 0.00 -0.244 OA ENDBRANCH 16 26 ENDBRANCH 15 16 ENDBRANCH 3 15 TORSDOF 10 ENDMDL MODEL 2074 REMARK Name = DCSD002304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.128 0.685 0.313 0.00 0.00 -0.186 N ATOM 2 C LIG 1 1.040 0.327 -1.102 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.339 -0.279 -1.049 0.00 0.00 +0.082 C ATOM 4 N LIG 1 -0.877 -0.254 0.135 0.00 0.00 -0.227 NA ATOM 5 C LIG 1 0.064 0.347 0.934 0.00 0.00 +0.200 C ENDROOT BRANCH 1 6 ATOM 6 S LIG 1 2.456 1.437 1.023 0.00 0.00 +0.087 S ATOM 7 O LIG 1 1.983 2.112 2.216 0.00 0.00 -0.147 OA ATOM 8 O LIG 1 3.152 2.141 -0.037 0.00 0.00 -0.147 OA BRANCH 6 14 ATOM 9 C LIG 1 5.074 -1.637 1.008 0.00 0.00 -0.003 A ATOM 10 C LIG 1 4.881 -2.206 2.268 0.00 0.00 -0.022 A ATOM 11 C LIG 1 5.676 -3.400 2.676 0.00 0.00 +0.031 C ATOM 12 C LIG 1 3.946 -1.658 3.145 0.00 0.00 -0.003 A ATOM 13 C LIG 1 3.201 -0.542 2.763 0.00 0.00 +0.020 A ATOM 14 C LIG 1 3.393 0.027 1.504 0.00 0.00 +0.128 A ATOM 15 C LIG 1 4.329 -0.521 0.627 0.00 0.00 +0.020 A ENDBRANCH 6 14 ENDBRANCH 1 6 BRANCH 3 16 ATOM 16 C LIG 1 -0.995 -0.845 -2.259 0.00 0.00 +0.081 C BRANCH 16 17 ATOM 17 CA LIG 1 -0.648 -2.322 -2.500 0.00 0.00 +0.207 C BRANCH 17 18 ATOM 18 N LIG 1 -0.986 -3.126 -1.346 0.00 0.00 -0.159 N ATOM 19 H LIG 1 -1.905 -3.554 -1.313 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -0.129 -3.344 -0.290 0.00 0.00 +0.421 C ATOM 21 O LIG 1 1.009 -2.897 -0.185 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O LIG 1 -0.738 -4.141 0.638 0.00 0.00 -0.441 OA BRANCH 22 23 ATOM 23 C LIG 1 0.040 -4.453 1.800 0.00 0.00 +0.138 C ATOM 24 C LIG 1 1.298 -5.199 1.356 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -0.817 -5.337 2.703 0.00 0.00 +0.044 C ATOM 26 C LIG 1 0.401 -3.149 2.509 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 27 ATOM 27 C LIG 1 -1.309 -2.908 -3.761 0.00 0.00 +0.385 C ATOM 28 OXT LIG 1 -0.492 -3.345 -4.623 0.00 0.00 -0.244 OA ATOM 29 O LIG 1 -2.571 -2.895 -3.794 0.00 0.00 -0.244 OA ENDBRANCH 17 27 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 8 ENDMDL MODEL 2075 REMARK Name = DCSD002305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.479 -0.325 2.524 0.00 0.00 +0.127 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.469 0.019 4.313 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -2.424 0.823 4.769 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -1.158 0.712 4.195 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -0.937 -0.202 3.165 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.982 -1.005 2.709 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -3.248 -0.895 3.283 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 1.454 0.770 3.052 0.00 0.00 +0.004 A ATOM 9 C LIG 1 1.548 1.996 2.393 0.00 0.00 -0.002 A ATOM 10 C LIG 1 2.421 2.977 2.866 0.00 0.00 -0.000 A ATOM 11 C LIG 1 3.198 2.731 3.998 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.104 1.505 4.657 0.00 0.00 -0.000 A ATOM 13 C LIG 1 2.232 0.525 4.184 0.00 0.00 -0.002 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 1.060 -1.761 2.685 0.00 0.00 +0.004 A ATOM 15 C LIG 1 2.322 -2.063 2.172 0.00 0.00 -0.002 A ATOM 16 C LIG 1 2.843 -3.349 2.316 0.00 0.00 -0.000 A ATOM 17 C LIG 1 2.103 -4.332 2.973 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.842 -4.030 3.485 0.00 0.00 -0.000 A ATOM 19 C LIG 1 0.320 -2.744 3.341 0.00 0.00 -0.002 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 N LIG 1 0.320 -0.092 1.087 0.00 0.00 -0.301 N ATOM 21 C LIG 1 1.195 -0.711 0.075 0.00 0.00 +0.093 C ATOM 22 C LIG 1 0.548 -0.108 -1.141 0.00 0.00 +0.080 C ATOM 23 N LIG 1 -0.456 0.669 -0.866 0.00 0.00 -0.228 NA ATOM 24 C LIG 1 -0.553 0.644 0.503 0.00 0.00 +0.179 C BRANCH 22 25 ATOM 25 C LIG 1 1.038 -0.395 -2.517 0.00 0.00 +0.081 C BRANCH 25 26 ATOM 26 CA LIG 1 2.069 0.627 -3.017 0.00 0.00 +0.207 C BRANCH 26 27 ATOM 27 N LIG 1 3.363 0.392 -2.413 0.00 0.00 -0.159 N ATOM 28 H LIG 1 3.822 -0.494 -2.593 0.00 0.00 +0.000 HD ATOM 29 C LIG 1 4.006 1.306 -1.607 0.00 0.00 +0.421 C ATOM 30 O LIG 1 3.582 2.414 -1.298 0.00 0.00 -0.225 OA BRANCH 29 31 ATOM 31 O LIG 1 5.203 0.791 -1.194 0.00 0.00 -0.441 OA BRANCH 31 32 ATOM 32 C LIG 1 5.986 1.636 -0.344 0.00 0.00 +0.138 C ATOM 33 C LIG 1 6.313 2.921 -1.103 0.00 0.00 +0.044 C ATOM 34 C LIG 1 7.265 0.878 0.006 0.00 0.00 +0.044 C ATOM 35 C LIG 1 5.179 1.938 0.918 0.00 0.00 +0.044 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 36 ATOM 36 C LIG 1 2.204 0.660 -4.551 0.00 0.00 +0.385 C ATOM 37 OXT LIG 1 1.941 1.783 -5.073 0.00 0.00 -0.244 OA ATOM 38 O LIG 1 2.562 -0.414 -5.108 0.00 0.00 -0.244 OA ENDBRANCH 26 36 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 20 TORSDOF 10 ENDMDL MODEL 2076 REMARK Name = DCSD002306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N ILE A 1 -0.720 -3.429 2.479 0.00 0.00 -0.159 N ATOM 2 H ILE A 1 -1.443 -3.232 3.164 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -0.807 -4.604 1.762 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -0.015 -4.980 0.905 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA ILE A 1 0.341 -2.463 2.311 0.00 0.00 +0.201 C BRANCH 5 6 ATOM 6 C ILE A 1 1.604 -2.803 3.128 0.00 0.00 +0.384 C ATOM 7 OXT ILE A 1 2.340 -1.812 3.405 0.00 0.00 -0.244 OA ATOM 8 O ILE A 1 1.768 -4.022 3.416 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB ILE A 1 -0.137 -1.018 2.588 0.00 0.00 +0.031 C ATOM 10 CG2 ILE A 1 -0.420 -0.785 4.080 0.00 0.00 +0.002 C BRANCH 9 11 ATOM 11 CG1 ILE A 1 -1.384 -0.614 1.772 0.00 0.00 +0.002 C ATOM 12 CD1 ILE A 1 -1.184 -0.689 0.265 0.00 0.00 +0.000 C ENDBRANCH 9 11 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O UNK A 0 -1.918 -5.298 2.150 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C UNK A 0 -2.137 -6.547 1.485 0.00 0.00 +0.138 C ATOM 15 C UNK A 0 -2.301 -6.280 -0.010 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 -3.411 -7.159 2.064 0.00 0.00 +0.044 C ATOM 17 C UNK A 0 -0.937 -7.455 1.748 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 2077 REMARK Name = DCSD002307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N ILE A 1 -0.720 -3.429 2.479 0.00 0.00 -0.159 N ATOM 2 H ILE A 1 -1.443 -3.232 3.164 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -0.807 -4.604 1.762 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -0.015 -4.980 0.905 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA ILE A 1 0.341 -2.463 2.311 0.00 0.00 +0.201 C BRANCH 5 6 ATOM 6 C ILE A 1 1.604 -2.803 3.128 0.00 0.00 +0.384 C ATOM 7 OXT ILE A 1 2.340 -1.812 3.405 0.00 0.00 -0.244 OA ATOM 8 O ILE A 1 1.768 -4.022 3.416 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB ILE A 1 -0.137 -1.018 2.588 0.00 0.00 +0.031 C ATOM 10 CG2 ILE A 1 -0.420 -0.785 4.080 0.00 0.00 +0.002 C BRANCH 9 11 ATOM 11 CG1 ILE A 1 -1.384 -0.614 1.772 0.00 0.00 +0.002 C ATOM 12 CD1 ILE A 1 -1.184 -0.689 0.265 0.00 0.00 +0.000 C ENDBRANCH 9 11 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O UNK A 0 -1.918 -5.298 2.150 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C UNK A 0 -2.137 -6.547 1.485 0.00 0.00 +0.138 C ATOM 15 C UNK A 0 -2.301 -6.280 -0.010 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 -3.411 -7.159 2.064 0.00 0.00 +0.044 C ATOM 17 C UNK A 0 -0.937 -7.455 1.748 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 2078 REMARK Name = DCSD002308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LYS A 1 2.381 -0.522 -1.394 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N LYS A 1 2.564 -0.979 -0.035 0.00 0.00 -0.159 N ATOM 3 H LYS A 1 2.835 -1.946 0.113 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 2.390 -0.176 1.072 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 2.065 1.007 1.055 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 2.635 -0.897 2.206 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 2.492 -0.186 3.441 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 3.484 0.976 3.451 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 2.800 -1.164 4.573 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 1.055 0.323 3.545 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LYS A 1 3.382 -1.229 -2.327 0.00 0.00 +0.384 C ATOM 12 OXT LYS A 1 4.446 -1.651 -1.795 0.00 0.00 -0.244 OA ATOM 13 O LYS A 1 3.011 -1.296 -3.535 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB LYS A 1 0.923 -0.688 -1.838 0.00 0.00 +0.034 C BRANCH 14 15 ATOM 15 CG LYS A 1 0.469 -2.153 -1.841 0.00 0.00 +0.004 C BRANCH 15 16 ATOM 16 CD LYS A 1 -1.008 -2.273 -2.230 0.00 0.00 +0.021 C BRANCH 16 17 ATOM 17 CE LYS A 1 -1.477 -3.723 -2.300 0.00 0.00 +0.109 C BRANCH 17 18 ATOM 18 NZ LYS A 1 -2.856 -3.838 -2.688 0.00 0.00 -0.131 NA ATOM 19 HZ1 LYS A 1 -3.171 -4.681 -3.144 0.00 0.00 +0.000 HD ATOM 20 HZ2 LYS A 1 -3.527 -3.179 -2.324 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 2079 REMARK Name = DCSD002309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.172 0.880 -0.097 0.00 0.00 +0.197 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.915 1.815 -1.162 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.218 2.539 -1.006 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -2.558 1.785 -2.385 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -3.417 0.976 -2.720 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -2.095 2.797 -3.177 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.679 2.886 -4.481 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -2.388 1.588 -5.234 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -2.036 4.075 -5.193 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -4.184 3.101 -4.327 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -2.054 1.521 1.281 0.00 0.00 +0.342 C ATOM 12 O LIG 1 -2.324 0.923 2.318 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 -1.605 2.833 1.191 0.00 0.00 -0.423 OA BRANCH 13 18 ATOM 14 C LIG 1 -0.157 4.010 4.377 0.00 0.00 +0.078 A ATOM 15 C LIG 1 -1.238 4.707 4.916 0.00 0.00 +0.290 A ATOM 16 C LIG 1 -2.441 4.781 4.214 0.00 0.00 +0.078 A ATOM 17 C LIG 1 -2.563 4.156 2.973 0.00 0.00 +0.044 A ATOM 18 C LIG 1 -1.482 3.458 2.434 0.00 0.00 +0.149 A ATOM 19 C LIG 1 -0.279 3.385 3.136 0.00 0.00 +0.044 A BRANCH 15 20 ATOM 20 N LIG 1 -1.114 5.343 6.180 0.00 0.00 +0.081 N ATOM 21 O LIG 1 -2.098 5.966 6.647 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 -0.023 5.265 6.795 0.00 0.00 -0.576 OA ENDBRANCH 15 20 ENDBRANCH 13 18 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 1 23 ATOM 23 C LIG 1 -1.284 -0.364 -0.213 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 C LIG 1 0.214 -0.075 -0.048 0.00 0.00 +0.004 C BRANCH 24 25 ATOM 25 C LIG 1 1.045 -1.347 -0.229 0.00 0.00 +0.024 C BRANCH 25 26 ATOM 26 C LIG 1 2.536 -1.057 -0.103 0.00 0.00 +0.119 C BRANCH 26 27 ATOM 27 N LIG 1 2.863 -0.516 1.188 0.00 0.00 -0.169 N ATOM 28 H LIG 1 2.836 0.496 1.303 0.00 0.00 +0.000 HD ATOM 29 C LIG 1 3.211 -1.286 2.283 0.00 0.00 +0.421 C ATOM 30 O LIG 1 3.285 -2.510 2.298 0.00 0.00 -0.225 OA BRANCH 29 31 ATOM 31 O LIG 1 3.462 -0.481 3.358 0.00 0.00 -0.441 OA BRANCH 31 32 ATOM 32 C LIG 1 3.836 -1.151 4.567 0.00 0.00 +0.138 C ATOM 33 C LIG 1 2.692 -2.075 4.984 0.00 0.00 +0.044 C ATOM 34 C LIG 1 4.077 -0.082 5.630 0.00 0.00 +0.044 C ATOM 35 C LIG 1 5.113 -1.948 4.306 0.00 0.00 +0.044 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 14 ENDMDL MODEL 2080 REMARK Name = DCSD002310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 2.381 -0.522 -1.394 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 2.564 -0.979 -0.035 0.00 0.00 -0.159 N ATOM 3 H UNK A 1 2.835 -1.946 0.113 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 2.390 -0.176 1.072 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 2.065 1.007 1.055 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 2.635 -0.897 2.206 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 2.492 -0.186 3.441 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 3.484 0.976 3.451 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 2.800 -1.164 4.573 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 1.055 0.323 3.545 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK A 1 3.382 -1.229 -2.327 0.00 0.00 +0.384 C ATOM 12 O UNK A 1 4.446 -1.651 -1.795 0.00 0.00 -0.244 OA ATOM 13 O UNK A 1 3.011 -1.296 -3.535 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C UNK A 1 0.923 -0.688 -1.838 0.00 0.00 +0.034 C BRANCH 14 15 ATOM 15 C UNK A 1 0.469 -2.153 -1.841 0.00 0.00 +0.004 C BRANCH 15 16 ATOM 16 C UNK A 1 -1.008 -2.273 -2.230 0.00 0.00 +0.024 C BRANCH 16 17 ATOM 17 C UNK A 1 -1.477 -3.723 -2.300 0.00 0.00 +0.115 C BRANCH 17 20 ATOM 18 C UNK A 1 -2.364 -4.432 -0.088 0.00 0.00 +0.242 C ATOM 19 O UNK A 1 -3.464 -3.899 -0.182 0.00 0.00 -0.273 OA ATOM 20 N UNK A 1 -1.357 -4.404 -1.040 0.00 0.00 -0.205 N ATOM 21 H UNK A 1 -0.485 -4.891 -0.836 0.00 0.00 +0.000 HD ATOM 22 C UNK A 1 -2.022 -5.200 1.145 0.00 0.00 +0.096 C ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 2081 REMARK Name = DCSD002311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 2.383 -0.513 -1.403 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 2.846 0.829 -1.672 0.00 0.00 -0.159 N ATOM 3 H UNK A 1 2.751 1.525 -0.940 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 3.411 1.218 -2.869 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 3.592 0.496 -3.844 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 3.744 2.542 -2.812 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 4.344 3.086 -3.992 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 5.642 2.331 -4.271 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 4.628 4.563 -3.725 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 3.362 2.929 -5.153 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK A 1 2.620 -0.866 0.077 0.00 0.00 +0.384 C ATOM 12 O UNK A 1 3.547 -0.242 0.663 0.00 0.00 -0.244 OA ATOM 13 O UNK A 1 1.846 -1.758 0.531 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C UNK A 1 0.923 -0.688 -1.838 0.00 0.00 +0.034 C BRANCH 14 15 ATOM 15 C UNK A 1 -0.036 0.232 -1.071 0.00 0.00 +0.004 C BRANCH 15 16 ATOM 16 C UNK A 1 -1.474 0.074 -1.574 0.00 0.00 +0.024 C BRANCH 16 17 ATOM 17 C UNK A 1 -2.464 0.932 -0.792 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 N UNK A 1 -2.176 2.336 -0.891 0.00 0.00 -0.169 N ATOM 19 H UNK A 1 -1.554 2.748 -0.196 0.00 0.00 +0.000 HD ATOM 20 C UNK A 1 -2.692 3.164 -1.872 0.00 0.00 +0.421 C ATOM 21 O UNK A 1 -3.450 2.815 -2.772 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O UNK A 1 -2.232 4.439 -1.696 0.00 0.00 -0.441 OA BRANCH 22 23 ATOM 23 C UNK A 1 -2.691 5.405 -2.648 0.00 0.00 +0.138 C ATOM 24 C UNK A 1 -2.230 4.974 -4.039 0.00 0.00 +0.044 C ATOM 25 C UNK A 1 -2.074 6.751 -2.271 0.00 0.00 +0.044 C ATOM 26 C UNK A 1 -4.216 5.473 -2.576 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 11 ENDMDL MODEL 2082 REMARK Name = DCSD002312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -3.712 -7.366 1.715 0.00 0.00 +0.421 C ATOM 2 O UNK A 1 -4.651 -7.948 2.247 0.00 0.00 -0.225 OA ATOM 3 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.169 N ATOM 4 H UNK A 1 -2.957 -5.943 0.428 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 1 -2.391 -7.652 1.963 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 1 -2.135 -8.688 2.895 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 1 1.579 -5.321 3.993 0.00 0.00 +0.000 A ATOM 8 C UNK A 1 1.793 -6.033 2.809 0.00 0.00 -0.000 A ATOM 9 C UNK A 1 1.032 -7.167 2.577 0.00 0.00 -0.004 A ATOM 10 C UNK A 1 0.062 -7.587 3.515 0.00 0.00 -0.015 A ATOM 11 C UNK A 1 -0.627 -8.855 3.034 0.00 0.00 +0.088 C ATOM 12 C UNK A 1 0.064 -9.091 1.698 0.00 0.00 -0.015 A ATOM 13 C UNK A 1 -0.146 -10.117 0.791 0.00 0.00 -0.004 A ATOM 14 C UNK A 1 0.622 -10.132 -0.374 0.00 0.00 -0.000 A ATOM 15 C UNK A 1 1.583 -9.136 -0.615 0.00 0.00 +0.000 A ATOM 16 C UNK A 1 1.795 -8.105 0.305 0.00 0.00 -0.000 A ATOM 17 C UNK A 1 -0.149 -6.887 4.692 0.00 0.00 -0.004 A ATOM 18 C UNK A 1 1.033 -8.089 1.462 0.00 0.00 -0.004 A ATOM 19 C UNK A 1 0.618 -5.744 4.926 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C UNK A 1 -5.590 -6.538 -0.913 0.00 0.00 +0.024 C BRANCH 21 22 ATOM 22 C UNK A 1 -4.608 -6.471 -2.087 0.00 0.00 +0.004 C BRANCH 22 23 ATOM 23 C UNK A 1 -5.132 -7.261 -3.293 0.00 0.00 +0.034 C BRANCH 23 24 ATOM 24 C UNK A 1 -4.203 -7.166 -4.509 0.00 0.00 +0.201 C BRANCH 24 25 ATOM 25 N UNK A 1 -3.058 -8.035 -4.354 0.00 0.00 -0.159 N ATOM 26 H UNK A 1 -3.179 -8.897 -3.833 0.00 0.00 +0.000 HD ATOM 27 C UNK A 0 -1.812 -7.758 -4.875 0.00 0.00 +0.421 C ATOM 28 O UNK A 0 -1.512 -6.761 -5.525 0.00 0.00 -0.225 OA BRANCH 27 29 ATOM 29 O UNK A 0 -0.947 -8.767 -4.559 0.00 0.00 -0.441 OA BRANCH 29 30 ATOM 30 C UNK A 0 0.394 -8.613 -5.038 0.00 0.00 +0.138 C ATOM 31 C UNK A 0 0.360 -8.542 -6.564 0.00 0.00 +0.044 C ATOM 32 C UNK A 0 1.190 -9.831 -4.575 0.00 0.00 +0.044 C ATOM 33 C UNK A 0 0.978 -7.332 -4.446 0.00 0.00 +0.044 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 34 ATOM 34 C UNK A 1 -4.917 -7.467 -5.840 0.00 0.00 +0.384 C ATOM 35 O UNK A 1 -4.915 -6.544 -6.701 0.00 0.00 -0.244 OA ATOM 36 O UNK A 1 -5.434 -8.620 -5.906 0.00 0.00 -0.244 OA ENDBRANCH 24 34 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 12 ENDMDL MODEL 2083 REMARK Name = DCSD002313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N MET A 1 -1.304 -0.056 -2.347 0.00 0.00 -0.159 N ATOM 2 H MET A 1 -1.804 -0.635 -1.680 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -1.427 -0.353 -3.687 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -0.887 0.251 -4.608 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA MET A 1 -0.502 1.034 -1.837 0.00 0.00 +0.202 C BRANCH 5 6 ATOM 6 C MET A 1 0.117 0.643 -0.483 0.00 0.00 +0.384 C ATOM 7 OXT MET A 1 1.380 0.565 -0.490 0.00 0.00 -0.244 OA ATOM 8 O MET A 1 -0.689 0.439 0.466 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB MET A 1 -1.314 2.336 -1.779 0.00 0.00 +0.045 C BRANCH 9 10 ATOM 10 CG MET A 1 -0.455 3.533 -1.369 0.00 0.00 +0.060 C BRANCH 10 11 ATOM 11 SD MET A 1 -1.452 5.051 -1.315 0.00 0.00 -0.139 S ATOM 12 CE MET A 1 -2.190 4.821 0.319 0.00 0.00 +0.069 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O UNK A 0 -2.249 -1.433 -3.844 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C UNK A 0 -2.470 -1.859 -5.194 0.00 0.00 +0.138 C ATOM 15 C UNK A 0 -3.120 -0.711 -5.965 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 -3.399 -3.070 -5.149 0.00 0.00 +0.044 C ATOM 17 C UNK A 0 -1.124 -2.236 -5.811 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 2084 REMARK Name = DCSD002314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -3.082 0.695 5.078 0.00 0.00 +0.230 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -1.830 0.100 4.671 0.00 0.00 -0.156 N ATOM 3 H UNK A 1 -1.268 0.590 3.982 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -1.355 -1.097 5.165 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -1.917 -1.802 5.997 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -0.150 -1.392 4.588 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 0.463 -2.611 5.008 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 0.720 -2.534 6.512 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 1.779 -2.751 4.245 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -0.477 -3.769 4.674 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK A 1 -3.774 1.410 3.902 0.00 0.00 +0.387 C ATOM 12 O UNK A 1 -4.582 2.332 4.204 0.00 0.00 -0.244 OA ATOM 13 O UNK A 1 -3.457 0.972 2.758 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C UNK A 1 -2.882 1.532 6.339 0.00 0.00 +0.175 C BRANCH 14 15 ATOM 15 O UNK A 1 -2.059 2.664 6.082 0.00 0.00 -0.356 OA BRANCH 15 16 ATOM 16 C UNK A 1 -1.870 3.446 7.253 0.00 0.00 +0.093 C ATOM 17 C UNK A 1 -3.234 3.939 7.734 0.00 0.00 +0.030 C ATOM 18 C UNK A 1 -0.974 4.625 6.880 0.00 0.00 +0.030 C ATOM 19 C UNK A 1 -1.200 2.576 8.316 0.00 0.00 +0.030 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 2085 REMARK Name = DCSD002315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.919 0.640 -3.918 0.00 0.00 +0.229 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.375 2.004 -3.826 0.00 0.00 -0.156 N ATOM 3 H LIG 1 2.033 2.240 -3.087 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.972 3.009 -4.683 0.00 0.00 +0.421 C ATOM 5 O LIG 1 0.188 2.880 -5.617 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 1.579 4.184 -4.337 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.250 5.319 -5.146 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.671 5.029 -6.585 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.018 6.517 -4.592 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -0.257 5.559 -5.057 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 0.797 -0.015 -2.549 0.00 0.00 +0.340 C ATOM 12 O LIG 1 1.141 0.547 -1.514 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 0.280 -1.273 -2.624 0.00 0.00 -0.443 OA ATOM 14 C LIG 1 0.141 -1.964 -1.378 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 1 15 ATOM 15 C LIG 1 1.821 -0.174 -4.839 0.00 0.00 +0.208 C BRANCH 15 16 ATOM 16 O LIG 1 3.123 -0.289 -4.274 0.00 0.00 -0.218 OA BRANCH 16 17 ATOM 17 S LIG 1 4.263 -1.125 -5.091 0.00 0.00 +0.114 S ATOM 18 O LIG 1 3.861 -2.518 -5.119 0.00 0.00 -0.142 OA ATOM 19 O LIG 1 4.596 -0.408 -6.307 0.00 0.00 -0.142 OA BRANCH 17 25 ATOM 20 C LIG 1 7.051 -1.910 -2.272 0.00 0.00 -0.003 A ATOM 21 C LIG 1 7.952 -0.857 -2.433 0.00 0.00 -0.022 A ATOM 22 C LIG 1 9.160 -0.769 -1.562 0.00 0.00 +0.031 C ATOM 23 C LIG 1 7.723 0.114 -3.407 0.00 0.00 -0.003 A ATOM 24 C LIG 1 6.593 0.032 -4.221 0.00 0.00 +0.021 A ATOM 25 C LIG 1 5.692 -1.020 -4.060 0.00 0.00 +0.134 A ATOM 26 C LIG 1 5.921 -1.992 -3.085 0.00 0.00 +0.021 A ENDBRANCH 17 25 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 9 ENDMDL MODEL 2086 REMARK Name = DCSD002316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.840 2.083 0.299 0.00 0.00 +0.228 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.544 1.995 -0.963 0.00 0.00 -0.156 N ATOM 3 H LIG 1 -2.863 2.856 -1.394 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -2.804 0.808 -1.609 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -2.484 -0.309 -1.217 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -3.481 1.057 -2.770 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -3.822 -0.092 -3.554 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -2.533 -0.806 -3.956 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -4.572 0.400 -4.790 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -4.712 -1.007 -2.713 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -2.431 3.211 1.170 0.00 0.00 +0.387 C ATOM 12 OXT LIG 1 -3.000 2.813 2.228 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -2.276 4.391 0.748 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -0.319 2.152 0.087 0.00 0.00 +0.147 C ATOM 15 C LIG 1 0.461 2.056 1.395 0.00 0.00 +0.035 C BRANCH 14 16 ATOM 16 O LIG 1 0.092 1.090 -0.772 0.00 0.00 -0.349 OA BRANCH 16 17 ATOM 17 C LIG 1 1.317 1.396 -1.420 0.00 0.00 +0.169 C BRANCH 17 21 ATOM 18 C LIG 1 2.414 -1.884 -3.959 0.00 0.00 +0.000 A ATOM 19 C LIG 1 1.627 -0.847 -4.460 0.00 0.00 -0.000 A ATOM 20 C LIG 1 1.270 0.219 -3.634 0.00 0.00 -0.002 A ATOM 21 C LIG 1 1.701 0.249 -2.308 0.00 0.00 +0.007 A ATOM 22 C LIG 1 2.489 -0.788 -1.807 0.00 0.00 -0.002 A ATOM 23 C LIG 1 2.845 -1.854 -2.633 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 2087 REMARK Name = DCSD002317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.840 2.083 0.299 0.00 0.00 +0.228 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.544 1.995 -0.963 0.00 0.00 -0.156 N ATOM 3 H LIG 1 -2.863 2.856 -1.394 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -2.804 0.808 -1.609 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -2.484 -0.309 -1.217 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -3.481 1.057 -2.770 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -3.822 -0.092 -3.554 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -2.533 -0.806 -3.956 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -4.572 0.400 -4.790 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -4.712 -1.007 -2.713 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -2.431 3.211 1.170 0.00 0.00 +0.387 C ATOM 12 OXT LIG 1 -1.633 3.678 2.035 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -3.621 3.550 0.924 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -0.319 2.152 0.087 0.00 0.00 +0.146 C ATOM 15 C LIG 1 0.122 3.454 -0.575 0.00 0.00 +0.035 C BRANCH 14 16 ATOM 16 O LIG 1 0.345 2.028 1.344 0.00 0.00 -0.359 OA BRANCH 16 17 ATOM 17 C LIG 1 1.187 0.886 1.373 0.00 0.00 +0.093 C ATOM 18 C LIG 1 0.327 -0.358 1.154 0.00 0.00 +0.030 C ATOM 19 C LIG 1 1.856 0.842 2.745 0.00 0.00 +0.030 C ATOM 20 C LIG 1 2.233 1.026 0.268 0.00 0.00 +0.030 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 2088 REMARK Name = DCSD002319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TRP A 1 2.429 -2.510 2.152 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N TRP A 1 2.304 -3.395 1.014 0.00 0.00 -0.159 N ATOM 3 H TRP A 1 3.146 -3.645 0.507 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 1.105 -3.917 0.581 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 0.007 -3.709 1.087 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 1.318 -4.712 -0.510 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 0.153 -5.327 -1.072 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 -0.485 -6.221 -0.010 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 0.605 -6.157 -2.272 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -0.813 -4.228 -1.511 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C TRP A 1 3.758 -2.776 2.881 0.00 0.00 +0.385 C ATOM 12 OXT TRP A 1 3.627 -3.229 4.056 0.00 0.00 -0.244 OA ATOM 13 O TRP A 1 4.814 -2.525 2.238 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB TRP A 1 2.239 -1.043 1.725 0.00 0.00 +0.061 C BRANCH 14 22 ATOM 15 CZ3 TRP A 1 -0.389 -0.338 5.575 0.00 0.00 +0.000 C ATOM 16 CE3 TRP A 1 0.289 -0.718 4.340 0.00 0.00 +0.001 C ATOM 17 CD2 TRP A 1 1.369 -0.017 3.969 0.00 0.00 +0.015 C ATOM 18 CE2 TRP A 1 1.857 1.095 4.771 0.00 0.00 +0.081 C ATOM 19 NE1 TRP A 1 2.885 1.645 4.275 0.00 0.00 -0.244 NA ATOM 20 CD1 TRP A 1 3.128 0.915 3.106 0.00 0.00 +0.095 C ATOM 21 CZ2 TRP A 1 1.240 1.451 5.907 0.00 0.00 +0.019 C ATOM 22 CG TRP A 1 2.267 -0.091 2.856 0.00 0.00 +0.001 C ATOM 23 CH2 TRP A 1 0.063 0.692 6.320 0.00 0.00 +0.002 C ENDBRANCH 14 22 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 2089 REMARK Name = DCSD002320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.047 3.173 0.294 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.265 2.664 1.397 0.00 0.00 -0.159 N ATOM 3 H LIG 1 0.611 2.813 2.339 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.925 1.985 1.242 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -1.470 1.728 0.173 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.419 1.636 2.468 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.659 0.920 2.461 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -3.724 1.799 1.807 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -3.026 0.622 3.913 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -2.467 -0.378 1.677 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 1.735 4.488 0.701 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 1.344 5.504 0.055 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 2.595 4.412 1.622 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 2.023 2.110 -0.225 0.00 0.00 +0.061 C BRANCH 14 18 ATOM 15 C LIG 1 5.702 0.118 -2.004 0.00 0.00 +0.000 A ATOM 16 C LIG 1 4.930 1.032 -1.282 0.00 0.00 +0.001 A ATOM 17 C LIG 1 3.832 1.589 -1.908 0.00 0.00 +0.014 A ATOM 18 C LIG 1 2.828 2.583 -1.424 0.00 0.00 -0.001 C ATOM 19 C LIG 1 1.944 2.702 -2.653 0.00 0.00 +0.079 C ATOM 20 N LIG 1 2.367 1.948 -3.611 0.00 0.00 -0.270 N ATOM 21 C LIG 1 1.653 1.876 -4.996 0.00 0.00 +0.322 C ATOM 22 O LIG 1 0.658 2.571 -5.140 0.00 0.00 -0.261 OA ATOM 23 C LIG 1 3.511 1.248 -3.221 0.00 0.00 +0.067 A ATOM 24 C LIG 1 4.257 0.348 -3.957 0.00 0.00 +0.018 A ATOM 25 C LIG 1 5.368 -0.221 -3.329 0.00 0.00 +0.002 A ENDBRANCH 14 18 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 2090 REMARK Name = DCSD002321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TYR A 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N TYR A 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H TYR A 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C TYR A 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT TYR A 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O TYR A 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB TYR A 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 CD1 TYR A 1 -4.814 1.632 7.794 0.00 0.00 -0.001 A ATOM 16 CG TYR A 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 17 CD2 TYR A 1 -6.079 0.072 6.450 0.00 0.00 -0.001 A ATOM 18 CE2 TYR A 1 -7.267 0.613 6.941 0.00 0.00 +0.042 A ATOM 19 CZ TYR A 1 -7.229 1.663 7.858 0.00 0.00 +0.196 A ATOM 20 CE1 TYR A 1 -6.002 2.173 8.285 0.00 0.00 +0.042 A BRANCH 19 21 ATOM 21 OH TYR A 1 -8.388 2.191 8.338 0.00 0.00 -0.287 OA ATOM 22 HH TYR A 1 -9.151 1.733 7.950 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 2091 REMARK Name = DCSD002322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TYR A 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N TYR A 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H TYR A 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C TYR A 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT TYR A 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O TYR A 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB TYR A 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 CD1 TYR A 1 -4.814 1.632 7.794 0.00 0.00 -0.001 A ATOM 16 CG TYR A 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 17 CD2 TYR A 1 -6.079 0.072 6.450 0.00 0.00 -0.001 A ATOM 18 CE2 TYR A 1 -7.267 0.613 6.941 0.00 0.00 +0.042 A ATOM 19 CZ TYR A 1 -7.229 1.663 7.858 0.00 0.00 +0.196 A ATOM 20 CE1 TYR A 1 -6.002 2.173 8.285 0.00 0.00 +0.042 A BRANCH 19 21 ATOM 21 OH TYR A 1 -8.388 2.191 8.338 0.00 0.00 -0.287 OA ATOM 22 HH TYR A 1 -9.151 1.733 7.950 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 2092 REMARK Name = DCSD002323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.088 -1.889 -0.424 0.00 0.00 -0.159 N ATOM 3 H LIG 1 3.873 -1.359 -1.265 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 5.358 -1.780 0.107 0.00 0.00 +0.421 C ATOM 5 O LIG 1 5.765 -2.355 1.111 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 6.107 -0.930 -0.657 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 7.455 -0.722 -0.221 0.00 0.00 +0.138 C ATOM 8 C LIG 1 7.425 -0.120 1.183 0.00 0.00 +0.044 C ATOM 9 C LIG 1 8.114 0.243 -1.204 0.00 0.00 +0.044 C ATOM 10 C LIG 1 8.180 -2.067 -0.221 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 1.670 -2.082 -0.013 0.00 0.00 +0.338 C ATOM 12 O LIG 1 1.483 -1.051 -0.651 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 0.707 -2.784 0.645 0.00 0.00 -0.443 OA ATOM 14 C LIG 1 -0.618 -2.249 0.564 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 1 15 ATOM 15 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.060 C BRANCH 15 17 ATOM 16 C LIG 1 1.519 -4.441 -2.345 0.00 0.00 -0.001 A ATOM 17 C LIG 1 2.823 -4.266 -1.884 0.00 0.00 -0.020 A ATOM 18 C LIG 1 3.881 -4.201 -2.791 0.00 0.00 -0.001 A ATOM 19 C LIG 1 3.634 -4.313 -4.159 0.00 0.00 +0.042 A ATOM 20 C LIG 1 2.330 -4.489 -4.620 0.00 0.00 +0.196 A ATOM 21 C LIG 1 1.272 -4.553 -3.714 0.00 0.00 +0.042 A BRANCH 20 22 ATOM 22 O LIG 1 2.089 -4.599 -5.956 0.00 0.00 -0.287 OA ATOM 23 H LIG 1 2.919 -4.535 -6.454 0.00 0.00 +0.000 HD ENDBRANCH 20 22 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 2093 REMARK Name = DCSD002325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.984 1.929 8.096 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -6.014 1.351 8.915 0.00 0.00 +0.037 A ATOM 3 C LIG 1 -4.905 0.724 8.347 0.00 0.00 -0.001 A ATOM 4 C LIG 1 -4.767 0.674 6.960 0.00 0.00 -0.020 A ATOM 5 C LIG 1 -5.737 1.251 6.141 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -6.846 1.879 6.709 0.00 0.00 +0.037 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -8.066 2.542 8.650 0.00 0.00 -0.394 OA BRANCH 7 8 ATOM 8 C LIG 1 -9.165 1.697 8.862 0.00 0.00 +0.517 C ATOM 9 O LIG 1 -9.199 0.504 8.589 0.00 0.00 -0.202 OA BRANCH 8 10 ATOM 10 O LIG 1 -10.180 2.418 9.417 0.00 0.00 -0.413 OA BRANCH 10 11 ATOM 11 C LIG 1 -11.378 1.686 9.694 0.00 0.00 +0.239 C BRANCH 11 14 ATOM 12 C LIG 1 -14.413 3.906 10.019 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -13.450 3.042 9.498 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -12.390 2.615 10.298 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -12.295 3.050 11.620 0.00 0.00 +0.034 A ATOM 16 BR LIG 1 -10.872 2.499 12.746 0.00 0.00 -0.049 Br ATOM 17 C LIG 1 -13.259 3.913 12.141 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -14.318 4.341 11.341 0.00 0.00 +0.001 A ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 19 ATOM 19 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 19 20 ATOM 20 CA LIG 1 -3.804 -1.490 6.081 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 N LIG 1 -2.624 -2.042 5.455 0.00 0.00 -0.159 N ATOM 22 H LIG 1 -1.899 -2.424 6.054 0.00 0.00 +0.000 HD ATOM 23 C LIG 1 -2.428 -2.079 4.091 0.00 0.00 +0.421 C ATOM 24 O LIG 1 -3.208 -1.658 3.243 0.00 0.00 -0.225 OA BRANCH 23 25 ATOM 25 O LIG 1 -1.221 -2.659 3.811 0.00 0.00 -0.441 OA BRANCH 25 26 ATOM 26 C LIG 1 -0.883 -2.765 2.428 0.00 0.00 +0.138 C ATOM 27 C LIG 1 -1.939 -3.624 1.733 0.00 0.00 +0.044 C ATOM 28 C LIG 1 0.491 -3.427 2.339 0.00 0.00 +0.044 C ATOM 29 C LIG 1 -0.842 -1.360 1.828 0.00 0.00 +0.044 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 20 21 BRANCH 20 30 ATOM 30 C LIG 1 -4.001 -2.385 7.312 0.00 0.00 +0.385 C ATOM 31 OXT LIG 1 -5.044 -3.097 7.323 0.00 0.00 -0.244 OA ATOM 32 O LIG 1 -3.084 -2.296 8.178 0.00 0.00 -0.244 OA ENDBRANCH 20 30 ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 11 ENDMDL MODEL 2094 REMARK Name = DCSD002326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 2.732 0.961 8.905 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.486 1.651 9.984 0.00 0.00 -0.159 N ATOM 3 H LIG 1 2.981 2.173 10.666 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 4.838 1.594 10.073 0.00 0.00 +0.421 C ATOM 5 O LIG 1 5.606 1.001 9.322 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 5.226 2.323 11.161 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 6.636 2.373 11.409 0.00 0.00 +0.138 C ATOM 8 C LIG 1 7.139 0.950 11.646 0.00 0.00 +0.044 C ATOM 9 C LIG 1 6.854 3.235 12.651 0.00 0.00 +0.044 C ATOM 10 C LIG 1 7.321 2.998 10.194 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 1.433 0.532 9.603 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 1.248 -0.711 9.722 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 0.695 1.491 9.973 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 2.583 1.906 7.707 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 2.596 0.604 5.573 0.00 0.00 -0.001 A ATOM 16 C LIG 1 1.873 1.285 6.552 0.00 0.00 -0.020 A ATOM 17 C LIG 1 0.485 1.385 6.451 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -0.179 0.804 5.371 0.00 0.00 +0.037 A ATOM 19 C LIG 1 0.544 0.123 4.391 0.00 0.00 +0.138 A ATOM 20 C LIG 1 1.932 0.024 4.492 0.00 0.00 +0.037 A BRANCH 19 21 ATOM 21 O LIG 1 -0.106 -0.445 3.332 0.00 0.00 -0.483 OA BRANCH 21 22 ATOM 22 C LIG 1 -0.536 -1.797 3.497 0.00 0.00 +0.133 C ATOM 23 C LIG 1 0.691 -2.670 3.751 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -1.238 -2.217 2.207 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -1.503 -1.859 4.679 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 2095 REMARK Name = DCSD002327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.197 C ATOM 6 C LIG 1 -4.023 -10.175 0.594 0.00 0.00 +0.036 C BRANCH 5 7 ATOM 7 C LIG 1 -5.698 -8.424 -0.010 0.00 0.00 +0.342 C ATOM 8 O LIG 1 -6.568 -9.086 -0.568 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 -5.904 -7.253 0.709 0.00 0.00 -0.418 OA BRANCH 9 10 ATOM 10 C LIG 1 -7.246 -6.866 0.760 0.00 0.00 +0.208 A ATOM 11 C LIG 1 -7.769 -6.029 -0.226 0.00 0.00 +0.206 A ATOM 12 F LIG 1 -6.989 -5.592 -1.224 0.00 0.00 -0.198 F ATOM 13 C LIG 1 -9.108 -5.644 -0.175 0.00 0.00 +0.200 A ATOM 14 F LIG 1 -9.610 -4.841 -1.122 0.00 0.00 -0.199 F ATOM 15 C LIG 1 -9.925 -6.097 0.861 0.00 0.00 +0.199 A ATOM 16 F LIG 1 -11.212 -5.728 0.909 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -9.403 -6.934 1.846 0.00 0.00 +0.200 A ATOM 18 F LIG 1 -10.187 -7.368 2.841 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -8.063 -7.319 1.796 0.00 0.00 +0.206 A ATOM 20 F LIG 1 -7.567 -8.125 2.745 0.00 0.00 -0.198 F ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 21 22 ATOM 22 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 22 27 ATOM 23 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 25 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 26 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 27 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 28 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 29 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 31 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 33 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 34 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 35 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 22 27 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7 ENDMDL MODEL 2096 REMARK Name = DCSD002328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -5.497 -6.479 -0.990 0.00 0.00 +0.037 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 -5.039 -5.819 0.318 0.00 0.00 +0.201 C BRANCH 2 5 ATOM 3 C UNK A 0 -3.443 -4.000 -0.269 0.00 0.00 +0.422 C ATOM 4 O UNK A 0 -2.469 -4.718 -0.470 0.00 0.00 -0.225 OA ATOM 5 N UNK A 1 -4.698 -4.431 0.107 0.00 0.00 -0.159 N ATOM 6 H UNK A 1 -5.423 -3.734 0.243 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 O UNK A 0 -3.426 -2.632 -0.390 0.00 0.00 -0.433 OA BRANCH 7 8 ATOM 8 C UNK A 0 -2.194 -2.048 -0.773 0.00 0.00 +0.219 C BRANCH 8 13 ATOM 9 C UNK A 0 -3.979 1.354 2.630 0.00 0.00 +0.000 A ATOM 10 C UNK A 0 -4.633 1.393 1.395 0.00 0.00 -0.000 A ATOM 11 C UNK A 0 -4.043 0.751 0.318 0.00 0.00 -0.004 A ATOM 12 C UNK A 0 -2.813 0.072 0.471 0.00 0.00 -0.015 A ATOM 13 C UNK A 0 -2.375 -0.538 -0.853 0.00 0.00 +0.088 C ATOM 14 C UNK A 0 -3.521 -0.132 -1.770 0.00 0.00 -0.015 A ATOM 15 C UNK A 0 -3.678 -0.402 -3.119 0.00 0.00 -0.004 A ATOM 16 C UNK A 0 -4.818 0.088 -3.760 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 -5.773 0.838 -3.054 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 -5.608 1.113 -1.693 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 -2.159 0.036 1.692 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 -4.477 0.626 -1.057 0.00 0.00 -0.004 A ATOM 21 C UNK A 0 -2.754 0.683 2.777 0.00 0.00 -0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 3 7 ENDBRANCH 2 5 BRANCH 2 22 ATOM 22 C UNK A 1 -6.072 -5.939 1.453 0.00 0.00 +0.384 C ATOM 23 O UNK A 1 -5.652 -6.552 2.478 0.00 0.00 -0.244 OA ATOM 24 O UNK A 1 -7.202 -5.417 1.244 0.00 0.00 -0.244 OA ENDBRANCH 2 22 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 C UNK A 1 -5.819 -7.970 -0.812 0.00 0.00 +0.049 C BRANCH 25 26 ATOM 26 C UNK A 1 -6.328 -8.614 -2.098 0.00 0.00 +0.220 C BRANCH 26 27 ATOM 27 N UNK A 1 -7.518 -7.979 -2.595 0.00 0.00 -0.088 N ATOM 28 H UNK A 1 -7.509 -7.513 -3.513 0.00 0.00 +0.000 HD BRANCH 27 29 ATOM 29 C UNK A 1 -8.739 -7.960 -1.883 0.00 0.00 +0.520 C ATOM 30 N UNK A 1 -9.852 -7.323 -2.434 0.00 0.00 +0.134 N ATOM 31 H UNK A 1 -10.746 -7.288 -1.952 0.00 0.00 +0.000 HD ATOM 32 H UNK A 1 -9.798 -6.872 -3.344 0.00 0.00 +0.000 HD BRANCH 29 33 ATOM 33 N UNK A 1 -8.884 -8.563 -0.627 0.00 0.00 +0.071 N ATOM 34 H UNK A 1 -8.084 -9.034 -0.209 0.00 0.00 +0.000 HD BRANCH 33 35 ATOM 35 S UNK A 1 -10.331 -8.553 0.283 0.00 0.00 +0.156 S ATOM 36 O UNK A 1 -10.060 -9.367 1.451 0.00 0.00 -0.132 OA ATOM 37 O UNK A 1 -10.707 -7.158 0.396 0.00 0.00 -0.132 OA BRANCH 35 38 ATOM 38 C UNK A 1 -11.585 -9.341 -0.664 0.00 0.00 +0.136 A ATOM 39 C UNK A 1 -11.251 -10.348 -1.569 0.00 0.00 -0.003 A ATOM 40 C UNK A 1 -9.825 -10.768 -1.744 0.00 0.00 +0.032 C ATOM 41 C UNK A 1 -12.248 -10.973 -2.318 0.00 0.00 +0.009 A ATOM 42 C UNK A 1 -11.899 -12.054 -3.290 0.00 0.00 +0.034 C ATOM 43 C UNK A 1 -13.580 -10.589 -2.162 0.00 0.00 +0.134 A ATOM 44 C UNK A 1 -13.915 -9.582 -1.257 0.00 0.00 +0.034 A ATOM 45 C UNK A 1 -12.917 -8.957 -0.508 0.00 0.00 +0.001 A ATOM 46 C UNK A 1 -13.314 -7.883 0.451 0.00 0.00 +0.033 C BRANCH 43 47 ATOM 47 O UNK A 1 -14.568 -11.188 -2.885 0.00 0.00 -0.472 OA ATOM 48 C UNK A 1 -15.181 -12.341 -2.313 0.00 0.00 +0.253 C ENDBRANCH 43 47 ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 14 ENDMDL MODEL 2097 REMARK Name = DCSD002329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.201 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 -3.708 -7.455 1.605 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -4.644 -8.126 2.027 0.00 0.00 -0.225 OA ATOM 4 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 5 H UNK A 1 -2.959 -5.874 0.513 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O UNK A 0 -2.389 -7.716 1.884 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C UNK A 0 -2.129 -8.836 2.711 0.00 0.00 +0.219 C BRANCH 7 12 ATOM 8 C UNK A 0 -0.735 -4.929 5.733 0.00 0.00 +0.000 A ATOM 9 C UNK A 0 0.173 -5.201 4.705 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 0.061 -6.407 4.032 0.00 0.00 -0.004 A ATOM 11 C UNK A 0 -0.949 -7.333 4.376 0.00 0.00 -0.015 A ATOM 12 C UNK A 0 -0.853 -8.574 3.500 0.00 0.00 +0.088 C ATOM 13 C UNK A 0 0.329 -8.225 2.606 0.00 0.00 -0.015 A ATOM 14 C UNK A 0 0.896 -8.986 1.597 0.00 0.00 -0.004 A ATOM 15 C UNK A 0 1.993 -8.458 0.912 0.00 0.00 -0.000 A ATOM 16 C UNK A 0 2.506 -7.193 1.243 0.00 0.00 +0.000 A ATOM 17 C UNK A 0 1.933 -6.431 2.266 0.00 0.00 -0.000 A ATOM 18 C UNK A 0 -1.847 -7.070 5.398 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 0.845 -6.954 2.945 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 -1.734 -5.855 6.077 0.00 0.00 -0.000 A ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C UNK A 1 -4.989 -4.277 0.227 0.00 0.00 +0.384 C ATOM 22 O UNK A 1 -5.759 -3.662 1.021 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 -4.172 -3.809 -0.614 0.00 0.00 -0.244 OA ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C UNK A 1 -5.497 -6.479 -0.990 0.00 0.00 +0.037 C BRANCH 24 25 ATOM 25 C UNK A 1 -6.856 -5.973 -1.492 0.00 0.00 +0.049 C BRANCH 25 26 ATOM 26 C UNK A 1 -7.253 -6.595 -2.828 0.00 0.00 +0.220 C BRANCH 26 27 ATOM 27 N UNK A 1 -6.293 -6.329 -3.863 0.00 0.00 -0.088 N ATOM 28 H UNK A 1 -5.785 -7.106 -4.308 0.00 0.00 +0.000 HD BRANCH 27 29 ATOM 29 C UNK A 1 -5.997 -5.026 -4.327 0.00 0.00 +0.520 C ATOM 30 N UNK A 1 -6.653 -3.927 -3.770 0.00 0.00 +0.134 N ATOM 31 H UNK A 1 -6.467 -2.976 -4.078 0.00 0.00 +0.000 HD ATOM 32 H UNK A 1 -7.343 -4.049 -3.033 0.00 0.00 +0.000 HD BRANCH 29 33 ATOM 33 N UNK A 1 -5.057 -4.787 -5.337 0.00 0.00 +0.071 N ATOM 34 H UNK A 1 -4.882 -3.829 -5.634 0.00 0.00 +0.000 HD BRANCH 33 35 ATOM 35 S UNK A 1 -4.147 -6.009 -6.114 0.00 0.00 +0.156 S ATOM 36 O UNK A 1 -5.012 -7.171 -6.152 0.00 0.00 -0.132 OA ATOM 37 O UNK A 1 -3.634 -5.399 -7.323 0.00 0.00 -0.132 OA BRANCH 35 38 ATOM 38 C UNK A 1 -2.756 -6.386 -5.106 0.00 0.00 +0.144 A ATOM 39 C UNK A 1 -1.559 -5.692 -5.281 0.00 0.00 +0.021 A ATOM 40 C UNK A 1 -0.455 -5.993 -4.483 0.00 0.00 -0.003 A ATOM 41 C UNK A 1 -0.549 -6.987 -3.510 0.00 0.00 -0.022 A ATOM 42 C UNK A 1 0.631 -7.308 -2.656 0.00 0.00 +0.031 C ATOM 43 C UNK A 1 -1.746 -7.681 -3.334 0.00 0.00 -0.003 A ATOM 44 C UNK A 1 -2.850 -7.381 -4.132 0.00 0.00 +0.021 A ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 13 ENDMDL MODEL 2098 REMARK Name = DCSD002330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.877 -1.014 -0.191 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.620 -1.167 -0.522 0.00 0.00 +0.204 C ATOM 3 C LIG 1 1.446 0.097 -0.146 0.00 0.00 +0.299 C ATOM 4 O LIG 1 0.781 0.765 0.938 0.00 0.00 -0.324 OA ATOM 5 C LIG 1 -0.447 1.395 0.541 0.00 0.00 +0.177 C ATOM 6 O LIG 1 2.626 -0.305 0.292 0.00 0.00 -0.187 OA ATOM 7 C LIG 1 -1.341 0.442 -0.278 0.00 0.00 +0.175 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 -1.124 -1.505 1.126 0.00 0.00 -0.346 OA BRANCH 8 9 ATOM 9 C LIG 1 -2.483 -1.877 1.288 0.00 0.00 +0.169 C BRANCH 9 13 ATOM 10 C LIG 1 -3.070 -3.328 5.283 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -3.237 -1.972 5.002 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -3.046 -1.500 3.703 0.00 0.00 -0.002 A ATOM 13 C LIG 1 -2.688 -2.385 2.685 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.521 -3.741 2.967 0.00 0.00 -0.002 A ATOM 15 C LIG 1 -2.712 -4.212 4.266 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 16 ATOM 16 O LIG 1 0.750 -1.393 -1.929 0.00 0.00 -0.344 OA BRANCH 16 17 ATOM 17 C LIG 1 0.482 -2.745 -2.258 0.00 0.00 +0.169 C BRANCH 17 18 ATOM 18 C LIG 1 0.148 -2.837 -3.719 0.00 0.00 +0.007 A ATOM 19 C LIG 1 1.162 -3.050 -4.653 0.00 0.00 -0.002 A ATOM 20 C LIG 1 0.853 -3.135 -6.010 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -0.470 -3.008 -6.434 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.484 -2.796 -5.499 0.00 0.00 -0.000 A ATOM 23 C LIG 1 -1.175 -2.710 -4.142 0.00 0.00 -0.002 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 5 24 ATOM 24 C LIG 1 -1.137 1.851 1.822 0.00 0.00 +0.175 C BRANCH 24 25 ATOM 25 O LIG 1 -2.324 2.539 1.474 0.00 0.00 -0.346 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.025 2.997 2.625 0.00 0.00 +0.169 C BRANCH 26 27 ATOM 27 C LIG 1 -4.269 3.714 2.188 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -5.460 3.007 2.025 0.00 0.00 -0.002 A ATOM 29 C LIG 1 -6.616 3.674 1.619 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -6.581 5.046 1.375 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.390 5.753 1.538 0.00 0.00 -0.000 A ATOM 32 C LIG 1 -4.234 5.087 1.944 0.00 0.00 -0.002 A ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 5 24 BRANCH 7 33 ATOM 33 O LIG 1 -1.298 0.833 -1.653 0.00 0.00 -0.346 OA BRANCH 33 34 ATOM 34 C LIG 1 -2.117 1.968 -1.894 0.00 0.00 +0.169 C BRANCH 34 35 ATOM 35 C LIG 1 -2.034 2.332 -3.348 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -2.933 1.775 -4.258 0.00 0.00 -0.002 A ATOM 37 C LIG 1 -2.856 2.112 -5.609 0.00 0.00 -0.000 A ATOM 38 C LIG 1 -1.881 3.007 -6.050 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -0.983 3.564 -5.140 0.00 0.00 -0.000 A ATOM 40 C LIG 1 -1.059 3.227 -3.789 0.00 0.00 -0.002 A ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 7 33 TORSDOF 13 ENDMDL MODEL 2099 REMARK Name = DCSD002331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.501 1.269 1.094 0.00 0.00 +0.180 C ATOM 2 O LIG 1 -0.418 -0.034 1.670 0.00 0.00 -0.324 OA ATOM 3 C LIG 1 0.726 -0.782 1.206 0.00 0.00 +0.302 C ATOM 4 O LIG 1 0.727 -1.958 1.807 0.00 0.00 -0.187 OA ATOM 5 C LIG 1 0.577 -1.001 -0.324 0.00 0.00 +0.243 C ATOM 6 C LIG 1 0.480 0.359 -1.028 0.00 0.00 +0.220 C ATOM 7 C LIG 1 -0.641 1.205 -0.424 0.00 0.00 +0.214 C ENDROOT BRANCH 5 8 ATOM 8 O LIG 1 1.717 -1.689 -0.856 0.00 0.00 -0.215 OA ATOM 9 H LIG 1 1.754 -2.539 -0.397 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 6 10 ATOM 10 O LIG 1 0.230 0.176 -2.419 0.00 0.00 -0.217 OA ATOM 11 H LIG 1 -0.625 -0.277 -2.489 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 7 12 ATOM 12 O LIG 1 -0.585 2.530 -0.941 0.00 0.00 -0.218 OA ATOM 13 H LIG 1 -1.322 3.016 -0.539 0.00 0.00 +0.000 HD ENDBRANCH 7 12 TORSDOF 3 ENDMDL MODEL 2100 REMARK Name = DCSD002332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.001 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.276 C BRANCH 7 8 ATOM 8 C LIG 1 2.437 0.155 4.725 0.00 0.00 +0.399 C ATOM 9 O LIG 1 3.401 -0.076 5.510 0.00 0.00 -0.242 OA ATOM 10 O LIG 1 1.968 1.263 4.340 0.00 0.00 -0.242 OA ENDBRANCH 7 8 BRANCH 7 11 ATOM 11 O LIG 1 0.405 -1.148 4.641 0.00 0.00 -0.206 OA ATOM 12 H LIG 1 -0.027 -0.350 4.304 0.00 0.00 +0.000 HD ENDBRANCH 7 11 ENDBRANCH 4 7 TORSDOF 3 ENDMDL MODEL 2101 REMARK Name = DCSD002333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.001 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.276 C BRANCH 7 8 ATOM 8 C LIG 1 2.437 0.155 4.725 0.00 0.00 +0.399 C ATOM 9 O LIG 1 3.401 -0.076 5.510 0.00 0.00 -0.242 OA ATOM 10 O LIG 1 1.968 1.263 4.340 0.00 0.00 -0.242 OA ENDBRANCH 7 8 BRANCH 7 11 ATOM 11 O LIG 1 0.405 -1.148 4.641 0.00 0.00 -0.206 OA ATOM 12 H LIG 1 -0.027 -0.350 4.304 0.00 0.00 +0.000 HD ENDBRANCH 7 11 ENDBRANCH 4 7 TORSDOF 3 ENDMDL MODEL 2102 REMARK Name = DCSD002334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.164 -0.471 0.103 0.00 0.00 +0.085 C ATOM 2 C LIG 1 -0.983 0.824 -0.541 0.00 0.00 +0.348 C ATOM 3 O LIG 1 0.345 1.099 -0.524 0.00 0.00 -0.386 OA ATOM 4 C LIG 1 1.022 0.087 0.077 0.00 0.00 +0.345 C ATOM 5 O LIG 1 2.225 0.025 0.252 0.00 0.00 -0.245 OA ATOM 6 O LIG 1 -1.865 1.523 -1.005 0.00 0.00 -0.244 OA ATOM 7 C LIG 1 0.033 -0.914 0.474 0.00 0.00 +0.072 C ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 0.387 -2.174 1.164 0.00 0.00 +0.147 C BRANCH 8 9 ATOM 9 C LIG 1 1.092 -1.862 2.481 0.00 0.00 +0.369 C ATOM 10 O LIG 1 2.267 -2.315 2.580 0.00 0.00 -0.245 OA ATOM 11 O LIG 1 0.412 -1.189 3.306 0.00 0.00 -0.245 OA ENDBRANCH 8 9 ENDBRANCH 7 8 TORSDOF 2 ENDMDL MODEL 2103 REMARK Name = DCSD002337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.086 -1.078 -0.170 0.00 0.00 +0.137 C ATOM 2 N LIG 1 1.296 -1.666 0.014 0.00 0.00 +0.266 N ATOM 3 O LIG 1 1.801 -1.327 1.243 0.00 0.00 -0.772 OA ATOM 4 C LIG 1 2.222 -1.124 -1.038 0.00 0.00 +0.166 C ATOM 5 C LIG 1 1.198 -3.171 -0.119 0.00 0.00 +0.137 C ATOM 6 C LIG 1 0.153 -3.732 0.833 0.00 0.00 +0.203 C ATOM 7 O LIG 1 -1.120 -3.135 0.575 0.00 0.00 -0.341 OA ATOM 8 C LIG 1 -1.080 -1.722 0.784 0.00 0.00 +0.203 C ENDROOT TORSDOF 0 ENDMDL MODEL 2104 REMARK Name = DCSD002339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.005 A ATOM 3 C LIG 1 4.064 -2.237 -0.139 0.00 0.00 +0.032 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.091 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.093 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.291 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 3.918 -2.249 2.748 0.00 0.00 -0.128 N ATOM 9 H LIG 1 4.712 -2.618 2.265 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.886 -2.209 3.745 0.00 0.00 +0.000 HD ENDBRANCH 4 8 BRANCH 6 11 ATOM 11 N LIG 1 -0.335 0.100 2.640 0.00 0.00 +0.081 N ATOM 12 O LIG 1 -0.354 0.070 3.894 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 -1.256 0.629 1.972 0.00 0.00 -0.576 OA ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 2105 REMARK Name = DCSD002342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.158 1.794 -0.258 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.122 3.168 -0.501 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.102 3.833 -0.679 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -1.305 3.097 -0.610 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -2.529 3.762 -0.788 0.00 0.00 +0.080 A ATOM 6 C LIG 1 -2.582 5.145 -1.034 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -1.379 5.881 -1.103 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.433 7.263 -1.349 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.657 7.909 -1.524 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -3.842 7.184 -1.456 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -3.806 5.811 -1.212 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.251 1.715 -0.364 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.154 5.216 -0.925 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.027 1.069 -0.189 0.00 0.00 +0.000 A ENDROOT BRANCH 5 15 ATOM 15 C LIG 1 -3.795 2.987 -0.717 0.00 0.00 +0.388 C ATOM 16 O LIG 1 -4.367 2.866 0.423 0.00 0.00 -0.241 OA ATOM 17 O LIG 1 -4.255 2.478 -1.799 0.00 0.00 -0.241 OA ENDBRANCH 5 15 TORSDOF 1 ENDMDL MODEL 2106 REMARK Name = DCSD002343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.921 1.910 0.395 0.00 0.00 +0.007 A ATOM 2 C LIG 1 0.205 0.713 0.337 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -0.527 0.229 1.514 0.00 0.00 +0.206 C ATOM 4 O LIG 1 -0.488 0.840 2.577 0.00 0.00 -0.286 OA ATOM 5 C LIG 1 -1.315 -1.035 1.335 0.00 0.00 +0.136 C ATOM 6 C LIG 1 -1.198 -1.725 0.016 0.00 0.00 +0.087 C ATOM 7 N LIG 1 -0.505 -1.242 -0.955 0.00 0.00 -0.311 N ATOM 8 C LIG 1 0.206 -0.017 -0.846 0.00 0.00 +0.146 A ATOM 9 N LIG 1 0.881 0.400 -1.947 0.00 0.00 -0.233 NA ATOM 10 C LIG 1 1.564 1.564 -1.862 0.00 0.00 +0.061 A ATOM 11 C LIG 1 2.296 1.999 -3.086 0.00 0.00 +0.052 C ATOM 12 C LIG 1 1.615 2.349 -0.725 0.00 0.00 +0.015 A ENDROOT BRANCH 5 13 ATOM 13 C LIG 1 -2.782 -0.744 1.588 0.00 0.00 +0.392 C ATOM 14 O LIG 1 -3.281 -1.356 2.574 0.00 0.00 -0.240 OA ATOM 15 O LIG 1 -3.317 0.070 0.784 0.00 0.00 -0.240 OA ENDBRANCH 5 13 BRANCH 7 16 ATOM 16 C LIG 1 -0.421 -1.951 -2.261 0.00 0.00 +0.108 C ATOM 17 C LIG 1 -1.399 -1.326 -3.232 0.00 0.00 +0.026 C ENDBRANCH 7 16 TORSDOF 2 ENDMDL MODEL 2107 REMARK Name = DCSD002344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.646 -0.117 2.004 0.00 0.00 -0.121 N ATOM 2 C LIG 1 -1.341 -1.412 2.063 0.00 0.00 +0.382 C ATOM 3 C LIG 1 -0.341 -2.550 2.206 0.00 0.00 +0.286 C ATOM 4 N LIG 1 0.676 -2.446 1.120 0.00 0.00 +0.460 N ATOM 5 H LIG 1 1.345 -3.224 1.202 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 0.221 -2.563 0.204 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 1.417 -1.153 1.155 0.00 0.00 +0.286 C ATOM 8 C LIG 1 0.428 -0.004 1.010 0.00 0.00 +0.382 C ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -2.756 3.213 3.076 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -3.017 1.972 3.619 0.00 0.00 +0.108 A ATOM 11 N LIG 1 -2.341 0.852 3.288 0.00 0.00 -0.166 NA ATOM 12 C LIG 1 -1.370 1.024 2.371 0.00 0.00 +0.400 A ATOM 13 N LIG 1 -1.020 2.177 1.769 0.00 0.00 -0.166 NA ATOM 14 C LIG 1 -1.737 3.256 2.147 0.00 0.00 +0.108 A ENDBRANCH 1 12 TORSDOF 1 ENDMDL MODEL 2108 REMARK Name = DCSD002345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.095 0.652 0.849 0.00 0.00 +0.290 C ATOM 2 O LIG 1 -0.161 1.212 1.934 0.00 0.00 -0.269 OA ATOM 3 N LIG 1 -1.127 0.447 -0.035 0.00 0.00 -0.123 N ATOM 4 H LIG 1 -2.078 0.764 0.113 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.710 -0.266 -1.138 0.00 0.00 +0.348 C ATOM 6 O LIG 1 -1.395 -0.614 -2.089 0.00 0.00 -0.249 OA ATOM 7 N LIG 1 0.652 -0.521 -0.961 0.00 0.00 -0.157 N ATOM 8 H LIG 1 1.219 -1.038 -1.625 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 1.161 0.030 0.264 0.00 0.00 +0.271 C ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 2.152 1.043 0.088 0.00 0.00 -0.156 N ATOM 11 H LIG 1 2.148 1.572 -0.788 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 3.127 1.356 1.040 0.00 0.00 +0.361 C ATOM 13 O LIG 1 3.243 0.799 2.130 0.00 0.00 -0.247 OA ATOM 14 N LIG 1 3.965 2.375 0.625 0.00 0.00 -0.068 N ATOM 15 H LIG 1 4.720 2.707 1.216 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 3.853 2.823 -0.278 0.00 0.00 +0.000 HD ENDBRANCH 9 10 TORSDOF 1 ENDMDL MODEL 2109 REMARK Name = DCSD002346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.145 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.074 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.142 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.037 -2.225 -0.115 0.00 0.00 +0.237 C ATOM 8 O LIG 1 4.114 -2.229 -1.346 0.00 0.00 -0.283 OA ENDBRANCH 2 7 BRANCH 3 9 ATOM 9 O LIG 1 3.880 -2.228 2.724 0.00 0.00 -0.471 OA ATOM 10 C LIG 1 3.752 -2.203 4.144 0.00 0.00 +0.253 C ENDBRANCH 3 9 BRANCH 5 11 ATOM 11 O LIG 1 -0.290 0.074 2.612 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 -0.270 0.018 4.037 0.00 0.00 +0.253 C ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 2110 REMARK Name = DCSD002347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.371 0.247 -0.095 0.00 0.00 +0.151 C ATOM 2 O LIG 1 -2.519 0.360 0.304 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 -0.204 -0.377 0.676 0.00 0.00 +0.071 C ATOM 4 C LIG 1 0.969 0.482 0.130 0.00 0.00 +0.008 C ATOM 5 C LIG 1 2.373 -0.018 0.530 0.00 0.00 +0.001 C ATOM 6 C LIG 1 0.912 1.975 0.506 0.00 0.00 +0.001 C ATOM 7 C LIG 1 0.583 0.192 -1.347 0.00 0.00 +0.008 C ATOM 8 C LIG 1 0.550 -1.357 -1.400 0.00 0.00 +0.001 C ATOM 9 C LIG 1 -0.015 -1.747 -0.016 0.00 0.00 +0.009 C ATOM 10 C LIG 1 -0.881 0.685 -1.461 0.00 0.00 +0.065 C ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -0.399 -0.438 2.172 0.00 0.00 +0.133 C BRANCH 11 12 ATOM 12 S LIG 1 -1.435 -1.788 2.638 0.00 0.00 -0.107 S ATOM 13 O LIG 1 -1.897 -1.411 3.973 0.00 0.00 -0.371 OA ATOM 14 O LIG 1 -0.527 -2.935 2.601 0.00 0.00 -0.371 OA ATOM 15 O LIG 1 -2.469 -1.788 1.604 0.00 0.00 -0.291 OA ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 2111 REMARK Name = DCSD002348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.153 -1.154 -1.419 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.682 -2.402 -1.756 0.00 0.00 +0.005 A ATOM 3 C LIG 1 1.435 -3.447 -0.888 0.00 0.00 +0.059 A ATOM 4 C LIG 1 1.848 -4.846 -0.964 0.00 0.00 +0.264 C ATOM 5 O LIG 1 2.515 -5.295 -1.879 0.00 0.00 -0.269 OA ATOM 6 N LIG 1 1.334 -5.470 0.165 0.00 0.00 -0.136 N ATOM 7 C LIG 1 1.533 -6.838 0.433 0.00 0.00 +0.417 C ATOM 8 O LIG 1 2.169 -7.599 -0.293 0.00 0.00 -0.225 OA ATOM 9 C LIG 1 0.624 -4.566 0.955 0.00 0.00 +0.264 C ATOM 10 O LIG 1 0.034 -4.724 2.008 0.00 0.00 -0.269 OA ATOM 11 C LIG 1 0.697 -3.278 0.270 0.00 0.00 +0.059 A ATOM 12 C LIG 1 0.164 -2.055 0.624 0.00 0.00 +0.005 A ATOM 13 C LIG 1 0.401 -0.982 -0.240 0.00 0.00 +0.000 A ENDROOT BRANCH 7 14 ATOM 14 O LIG 1 0.937 -7.231 1.601 0.00 0.00 -0.434 OA BRANCH 14 15 ATOM 15 C LIG 1 1.090 -8.611 1.952 0.00 0.00 +0.210 C ATOM 16 C LIG 1 0.374 -8.869 3.261 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 7 14 TORSDOF 2 ENDMDL MODEL 2112 REMARK Name = DCSD002349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.076 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.290 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.019 -2.214 -0.078 0.00 0.00 +0.081 N ATOM 8 O LIG 1 4.941 -2.743 0.589 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 4.038 -2.183 -1.332 0.00 0.00 -0.576 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 S LIG 1 -0.614 0.248 2.815 0.00 0.00 -0.113 S ATOM 11 C LIG 1 0.262 1.495 3.783 0.00 0.00 +0.074 C ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 2113 REMARK Name = DCSD002351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.465 0.654 -3.577 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.185 1.149 -3.328 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -0.195 0.302 -2.830 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.484 -1.039 -2.582 0.00 0.00 -0.020 A ATOM 5 C LIG 1 -1.764 -1.534 -2.831 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -2.755 -0.687 -3.329 0.00 0.00 -0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.591 -1.958 -2.042 0.00 0.00 +0.057 C BRANCH 7 8 ATOM 8 C LIG 1 0.664 -2.020 -0.499 0.00 0.00 +0.131 C ATOM 9 C LIG 1 1.750 -3.020 -0.082 0.00 0.00 +0.033 C ATOM 10 C LIG 1 0.949 -0.663 0.147 0.00 0.00 +0.033 C BRANCH 8 11 ATOM 11 O LIG 1 -0.578 -2.496 0.025 0.00 0.00 -0.225 OA ATOM 12 H LIG 1 -0.457 -2.571 0.984 0.00 0.00 +0.000 HD ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 4 7 TORSDOF 3 ENDMDL MODEL 2114 REMARK Name = DCSD002352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.028 -2.252 5.018 0.00 0.00 -0.030 S ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.210 -1.345 1.098 0.00 0.00 +0.004 A ATOM 3 C LIG 1 1.469 -1.939 2.328 0.00 0.00 +0.026 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.227 -0.562 3.364 0.00 0.00 -0.237 NA ATOM 6 C LIG 1 -0.450 -0.007 2.152 0.00 0.00 +0.099 A ATOM 7 C LIG 1 0.234 -0.360 1.000 0.00 0.00 +0.021 A ENDBRANCH 1 4 BRANCH 1 8 ATOM 8 S LIG 1 1.573 -0.554 6.049 0.00 0.00 -0.030 S BRANCH 8 9 ATOM 9 C LIG 1 3.316 -0.591 5.755 0.00 0.00 +0.117 A ATOM 10 N LIG 1 3.981 -1.680 6.200 0.00 0.00 -0.237 NA ATOM 11 C LIG 1 5.314 -1.704 5.974 0.00 0.00 +0.099 A ATOM 12 C LIG 1 6.009 -0.695 5.327 0.00 0.00 +0.021 A ATOM 13 C LIG 1 5.290 0.410 4.884 0.00 0.00 +0.004 A ATOM 14 C LIG 1 3.918 0.471 5.098 0.00 0.00 +0.026 A ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 3 ENDMDL MODEL 2115 REMARK Name = DCSD002353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.207 N ATOM 2 H LIG 1 -0.443 -3.102 1.071 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.636 -1.631 2.437 0.00 0.00 +0.218 C ATOM 4 N LIG 1 -1.740 -2.092 3.069 0.00 0.00 -0.294 N ATOM 5 C LIG 1 -2.005 -1.163 4.040 0.00 0.00 +0.080 C ATOM 6 C LIG 1 -0.959 -0.175 3.888 0.00 0.00 +0.100 C ATOM 7 C LIG 1 -0.912 0.895 4.695 0.00 0.00 +0.021 C ATOM 8 C LIG 1 -1.942 1.033 5.721 0.00 0.00 +0.002 C ATOM 9 C LIG 1 -2.916 0.108 5.851 0.00 0.00 +0.002 C ATOM 10 C LIG 1 -2.960 -1.055 4.970 0.00 0.00 +0.019 C ATOM 11 N LIG 1 -0.147 -0.436 2.954 0.00 0.00 -0.212 NA BRANCH 4 12 ATOM 12 C LIG 1 -2.514 -3.294 2.802 0.00 0.00 +0.136 C BRANCH 12 13 ATOM 13 C LIG 1 -3.558 -2.986 1.772 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -3.268 -3.146 0.417 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -4.240 -2.860 -0.543 0.00 0.00 +0.029 A ATOM 16 C LIG 1 -5.500 -2.413 -0.147 0.00 0.00 +0.140 A ATOM 17 F LIG 1 -6.434 -2.141 -1.069 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -5.790 -2.252 1.208 0.00 0.00 +0.029 A ATOM 19 C LIG 1 -4.819 -2.539 2.167 0.00 0.00 -0.000 A ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 3 BRANCH 1 23 ATOM 20 N LIG 1 1.126 -2.484 -2.057 0.00 0.00 -0.272 NA ATOM 21 C LIG 1 1.415 -3.476 -1.012 0.00 0.00 +0.074 C ATOM 22 C LIG 1 2.013 -2.811 0.232 0.00 0.00 +0.039 C ATOM 23 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.098 C ATOM 24 C LIG 1 0.738 -0.731 -0.352 0.00 0.00 +0.039 C ATOM 25 C LIG 1 0.183 -1.465 -1.576 0.00 0.00 +0.074 C BRANCH 20 26 ATOM 26 C LIG 1 0.605 -3.139 -3.256 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 C LIG 1 1.696 -3.844 -4.059 0.00 0.00 +0.044 C BRANCH 27 29 ATOM 28 C LIG 1 0.728 -5.822 -5.275 0.00 0.00 -0.001 A ATOM 29 C LIG 1 1.173 -4.500 -5.313 0.00 0.00 -0.021 A ATOM 30 C LIG 1 1.133 -3.785 -6.510 0.00 0.00 -0.001 A ATOM 31 C LIG 1 0.650 -4.392 -7.669 0.00 0.00 +0.037 A ATOM 32 C LIG 1 0.206 -5.714 -7.632 0.00 0.00 +0.139 A ATOM 33 C LIG 1 0.245 -6.429 -6.434 0.00 0.00 +0.037 A BRANCH 32 34 ATOM 34 O LIG 1 -0.264 -6.306 -8.763 0.00 0.00 -0.471 OA ATOM 35 C LIG 1 -0.276 -5.518 -9.952 0.00 0.00 +0.253 C ENDBRANCH 32 34 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 20 26 ENDBRANCH 1 23 TORSDOF 8 ENDMDL MODEL 2116 REMARK Name = DCSD002354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.129 1.419 -1.320 0.00 0.00 +0.230 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -3.953 -0.500 0.246 0.00 0.00 +0.267 C ATOM 3 O LIG 1 -5.113 -0.454 0.642 0.00 0.00 -0.268 OA ATOM 4 N LIG 1 -3.386 0.350 -0.689 0.00 0.00 -0.178 N ATOM 5 H LIG 1 -2.411 0.217 -0.942 0.00 0.00 +0.000 HD BRANCH 2 7 ATOM 6 C LIG 1 -3.348 -2.419 1.646 0.00 0.00 +0.005 C ATOM 7 C LIG 1 -2.980 -1.512 0.737 0.00 0.00 +0.059 C ENDBRANCH 2 7 ENDBRANCH 1 4 BRANCH 1 8 ATOM 8 N LIG 1 -4.756 0.998 -2.554 0.00 0.00 -0.178 N ATOM 9 H LIG 1 -4.660 0.031 -2.850 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -5.482 1.872 -3.343 0.00 0.00 +0.267 C ATOM 11 O LIG 1 -5.673 3.059 -3.099 0.00 0.00 -0.268 OA BRANCH 10 12 ATOM 12 C LIG 1 -6.026 1.204 -4.555 0.00 0.00 +0.059 C ATOM 13 C LIG 1 -6.756 1.894 -5.437 0.00 0.00 +0.005 C ENDBRANCH 10 12 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 2117 REMARK Name = DCSD002355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.877 0.882 -0.957 0.00 0.00 +0.016 C ATOM 2 C LIG 1 -1.215 -0.369 -0.158 0.00 0.00 +0.048 C ATOM 3 C LIG 1 -0.474 -0.113 1.224 0.00 0.00 +0.164 C ATOM 4 O LIG 1 -1.094 0.418 2.173 0.00 0.00 -0.222 OA ATOM 5 C LIG 1 0.912 0.227 0.938 0.00 0.00 +0.105 C ATOM 6 N LIG 1 1.566 0.287 -0.440 0.00 0.00 -0.271 NA ATOM 7 C LIG 1 1.018 -1.058 -0.917 0.00 0.00 +0.072 C ATOM 8 C LIG 1 -0.317 -1.426 -0.785 0.00 0.00 +0.016 C ATOM 9 C LIG 1 0.481 1.153 -1.079 0.00 0.00 +0.072 C ENDROOT TORSDOF 0 ENDMDL MODEL 2118 REMARK Name = DCSD002356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.040 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.140 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.040 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.973 -2.192 -0.049 0.00 0.00 -0.464 OA BRANCH 7 8 ATOM 8 C LIG 1 3.715 -2.736 -1.343 0.00 0.00 +0.319 C BRANCH 8 9 ATOM 9 C LIG 1 4.679 -3.893 -1.548 0.00 0.00 +0.408 C ATOM 10 O LIG 1 5.442 -3.784 -2.548 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 4.590 -4.822 -0.696 0.00 0.00 -0.241 OA ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.464 OA BRANCH 12 13 ATOM 13 C LIG 1 -0.645 -0.494 3.871 0.00 0.00 +0.319 C BRANCH 13 14 ATOM 14 C LIG 1 -2.143 -0.305 4.046 0.00 0.00 +0.408 C ATOM 15 O LIG 1 -2.484 0.350 5.071 0.00 0.00 -0.241 OA ATOM 16 O LIG 1 -2.859 -0.833 3.149 0.00 0.00 -0.241 OA ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 6 ENDMDL MODEL 2119 REMARK Name = DCSD002357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.269 -1.040 -0.162 0.00 0.00 +0.220 A ATOM 2 C LIG 1 -0.256 -1.733 -1.253 0.00 0.00 +0.023 A ATOM 3 C LIG 1 0.083 -3.070 -1.460 0.00 0.00 +0.257 A ATOM 4 C LIG 1 0.947 -3.713 -0.573 0.00 0.00 +0.172 A ATOM 5 O LIG 1 1.224 -5.030 -0.818 0.00 0.00 -0.468 OA ATOM 6 C LIG 1 1.839 -5.688 0.304 0.00 0.00 +0.447 C ATOM 7 C LIG 1 2.946 -4.797 0.891 0.00 0.00 +0.445 C ATOM 8 O LIG 1 2.368 -3.578 1.389 0.00 0.00 -0.469 OA ATOM 9 C LIG 1 1.493 -3.012 0.502 0.00 0.00 +0.172 A ATOM 10 C LIG 1 1.142 -1.679 0.718 0.00 0.00 +0.257 A ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -1.185 -1.045 -2.196 0.00 0.00 +0.007 C ATOM 12 O LIG 1 -2.438 -1.743 -2.097 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 -3.376 -1.334 -3.007 0.00 0.00 +0.148 A ATOM 14 C LIG 1 -3.066 -0.695 -4.209 0.00 0.00 +0.110 A ATOM 15 C LIG 1 -1.650 -0.466 -4.558 0.00 0.00 +0.213 C ATOM 16 O LIG 1 -1.316 0.170 -5.551 0.00 0.00 -0.288 OA ATOM 17 C LIG 1 -4.082 -0.303 -5.084 0.00 0.00 +0.205 A ATOM 18 C LIG 1 -5.413 -0.568 -4.758 0.00 0.00 -0.133 A ATOM 19 C LIG 1 -5.725 -1.226 -3.568 0.00 0.00 +0.202 A ATOM 20 C LIG 1 -4.708 -1.613 -2.695 0.00 0.00 -0.138 A ATOM 21 C LIG 1 -0.637 -1.093 -3.624 0.00 0.00 +0.039 C BRANCH 17 22 ATOM 22 O LIG 1 -3.834 0.326 -6.267 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 -2.880 0.456 -6.383 0.00 0.00 +0.000 HD ENDBRANCH 17 22 BRANCH 19 24 ATOM 24 O LIG 1 -7.024 -1.491 -3.259 0.00 0.00 -0.286 OA ATOM 25 H LIG 1 -7.079 -1.950 -2.406 0.00 0.00 +0.000 HD ENDBRANCH 19 24 BRANCH 21 26 ATOM 26 O LIG 1 0.567 -0.351 -3.707 0.00 0.00 -0.210 OA ATOM 27 H LIG 1 0.866 -0.396 -4.631 0.00 0.00 -0.217 HD ENDBRANCH 21 26 ENDBRANCH 2 11 BRANCH 6 28 ATOM 28 C LIG 1 2.333 -7.029 -0.191 0.00 0.00 +0.024 A ATOM 29 C LIG 1 3.341 -7.090 -1.153 0.00 0.00 +0.040 A ATOM 30 C LIG 1 3.795 -8.326 -1.611 0.00 0.00 +0.177 A ATOM 31 C LIG 1 3.240 -9.503 -1.108 0.00 0.00 +0.229 A ATOM 32 C LIG 1 2.231 -9.443 -0.147 0.00 0.00 +0.045 A ATOM 33 C LIG 1 1.778 -8.206 0.312 0.00 0.00 +0.110 A BRANCH 30 34 ATOM 34 O LIG 1 4.782 -8.372 -2.550 0.00 0.00 -0.468 OA ATOM 35 C LIG 1 5.295 -7.124 -3.012 0.00 0.00 +0.253 C ENDBRANCH 30 34 BRANCH 31 36 ATOM 36 O LIG 1 3.675 -10.717 -1.548 0.00 0.00 -0.283 OA ATOM 37 H LIG 1 3.189 -11.428 -1.101 0.00 0.00 +0.000 HD ENDBRANCH 31 36 ENDBRANCH 6 28 BRANCH 7 38 ATOM 38 C LIG 1 3.667 -5.443 2.071 0.00 0.00 +0.140 C BRANCH 38 39 ATOM 39 O LIG 1 4.669 -4.552 2.528 0.00 0.00 -0.216 OA ATOM 40 H LIG 1 5.114 -4.983 3.278 0.00 0.00 +0.000 HD ENDBRANCH 38 39 ENDBRANCH 7 38 TORSDOF 9 ENDMDL MODEL 2120 REMARK Name = DCSD002358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.361 -0.906 -4.514 0.00 0.00 +0.226 C ATOM 2 O LIG 1 2.479 -0.060 -3.760 0.00 0.00 -0.471 OA ATOM 3 C LIG 1 2.301 -0.458 -2.463 0.00 0.00 +0.148 A ATOM 4 C LIG 1 3.206 -1.264 -1.767 0.00 0.00 +0.110 A ATOM 5 C LIG 1 4.449 -1.694 -2.437 0.00 0.00 +0.213 C ATOM 6 O LIG 1 5.236 -2.475 -1.915 0.00 0.00 -0.288 OA ATOM 7 C LIG 1 2.951 -1.633 -0.444 0.00 0.00 +0.205 A ATOM 8 C LIG 1 1.792 -1.179 0.188 0.00 0.00 +0.084 A ATOM 9 C LIG 1 0.897 -0.357 -0.497 0.00 0.00 +0.202 A ATOM 10 C LIG 1 1.153 0.007 -1.819 0.00 0.00 +0.079 A ATOM 11 C LIG 1 4.702 -1.086 -3.799 0.00 0.00 +0.257 C ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 3.128 -0.844 -7.005 0.00 0.00 +0.003 A ATOM 13 C LIG 1 3.555 -0.226 -5.830 0.00 0.00 +0.024 A ATOM 14 C LIG 1 4.162 1.029 -5.884 0.00 0.00 +0.045 A ATOM 15 C LIG 1 4.342 1.665 -7.112 0.00 0.00 +0.234 A ATOM 16 C LIG 1 3.914 1.047 -8.287 0.00 0.00 +0.234 A ATOM 17 C LIG 1 3.307 -0.208 -8.234 0.00 0.00 +0.045 A BRANCH 15 18 ATOM 18 O LIG 1 4.937 2.890 -7.152 0.00 0.00 -0.283 OA ATOM 19 H LIG 1 5.173 3.177 -6.256 0.00 0.00 +0.000 HD ENDBRANCH 15 18 BRANCH 16 20 ATOM 20 O LIG 1 4.083 1.658 -9.493 0.00 0.00 -0.283 OA ATOM 21 H LIG 1 3.734 1.098 -10.204 0.00 0.00 +0.000 HD ENDBRANCH 16 20 ENDBRANCH 1 13 BRANCH 7 22 ATOM 22 O LIG 1 3.798 -2.418 0.278 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 4.563 -2.671 -0.263 0.00 0.00 +0.000 HD ENDBRANCH 7 22 BRANCH 9 24 ATOM 24 O LIG 1 -0.227 0.091 0.126 0.00 0.00 -0.286 OA ATOM 25 H LIG 1 -0.746 0.648 -0.476 0.00 0.00 +0.000 HD ENDBRANCH 9 24 BRANCH 11 26 ATOM 26 O LIG 1 5.531 -1.967 -4.537 0.00 0.00 -0.210 OA ATOM 27 H LIG 1 6.359 -2.063 -4.036 0.00 0.00 +0.000 HD ENDBRANCH 11 26 TORSDOF 6 ENDMDL MODEL 2121 REMARK Name = DCSD002359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.766 -1.161 -0.136 0.00 0.00 +0.076 A ATOM 2 C LIG 1 2.829 -1.706 0.585 0.00 0.00 +0.294 A ATOM 3 C LIG 1 2.798 -1.707 1.980 0.00 0.00 +0.124 A ATOM 4 C LIG 1 1.704 -1.163 2.653 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.642 -0.618 1.932 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.709 0.053 2.763 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.673 -0.617 0.538 0.00 0.00 +0.018 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 3.890 -2.268 2.767 0.00 0.00 +0.255 C ATOM 9 O LIG 1 4.811 -1.500 3.068 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 3.842 -3.627 3.119 0.00 0.00 -0.272 N ATOM 11 C LIG 1 2.728 -4.491 2.736 0.00 0.00 +0.115 C ATOM 12 C LIG 1 4.901 -4.266 3.888 0.00 0.00 +0.115 C ENDBRANCH 3 8 BRANCH 2 13 ATOM 13 N LIG 1 3.933 -2.254 -0.125 0.00 0.00 +0.081 N ATOM 14 O LIG 1 3.908 -3.468 -0.439 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 4.897 -1.508 -0.416 0.00 0.00 -0.576 OA ENDBRANCH 2 13 TORSDOF 2 ENDMDL MODEL 2122 REMARK Name = DCSD002360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.035 -0.891 2.347 0.00 0.00 +0.351 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.933 -0.774 3.836 0.00 0.00 +0.602 N ATOM 3 H1 LIG 1 0.456 -1.589 4.223 0.00 0.00 +0.000 HD ATOM 4 H2 LIG 1 1.864 -0.712 4.249 0.00 0.00 +0.000 HD ATOM 5 H3 LIG 1 0.407 0.064 4.089 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 2.481 -0.899 1.821 0.00 0.00 +0.431 C ATOM 7 OXT LIG 1 2.801 0.100 1.115 0.00 0.00 -0.239 OA ATOM 8 O LIG 1 3.174 -1.908 2.130 0.00 0.00 -0.239 OA ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 0.164 -2.065 1.885 0.00 0.00 +0.086 C BRANCH 9 10 ATOM 10 C LIG 1 -0.045 -2.142 0.376 0.00 0.00 +0.012 C ATOM 11 C LIG 1 -0.921 -3.341 -0.001 0.00 0.00 +0.032 C ATOM 12 C LIG 1 -1.228 -3.337 -1.494 0.00 0.00 +0.142 C ATOM 13 O LIG 1 -1.841 -2.108 -1.881 0.00 0.00 -0.354 OA ATOM 14 C LIG 1 -0.991 -0.985 -1.647 0.00 0.00 +0.142 C ATOM 15 C LIG 1 -0.671 -0.850 -0.163 0.00 0.00 +0.032 C ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 2123 REMARK Name = DCSD002361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.040 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.158 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.135 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.244 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.071 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.018 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 -0.056 0.105 -0.245 0.00 0.00 -0.470 OA ATOM 8 C LIG 1 -1.272 -0.312 -0.871 0.00 0.00 +0.253 C ENDBRANCH 2 7 BRANCH 5 9 ATOM 9 C LIG 1 0.981 -2.130 4.758 0.00 0.00 +0.160 C BRANCH 9 10 ATOM 10 C LIG 1 0.368 -1.252 5.848 0.00 0.00 +0.371 C ATOM 11 O LIG 1 1.193 -0.764 6.672 0.00 0.00 -0.245 OA ATOM 12 O LIG 1 -0.886 -1.115 5.787 0.00 0.00 -0.245 OA ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 3 ENDMDL MODEL 2124 REMARK Name = DCSD002364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.712 1.306 0.887 0.00 0.00 +0.108 C ATOM 2 C LIG 1 1.128 1.454 2.287 0.00 0.00 +0.043 C ATOM 3 C LIG 1 -0.285 2.028 2.272 0.00 0.00 +0.143 C ATOM 4 O LIG 1 -0.333 3.239 1.521 0.00 0.00 -0.354 OA ATOM 5 C LIG 1 0.002 3.029 0.151 0.00 0.00 +0.143 C ATOM 6 C LIG 1 1.435 2.524 0.014 0.00 0.00 +0.043 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.117 0.070 0.230 0.00 0.00 +0.364 C ATOM 8 O LIG 1 0.771 -0.842 1.033 0.00 0.00 -0.246 OA ATOM 9 O LIG 1 1.045 0.111 -1.029 0.00 0.00 -0.246 OA ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 2125 REMARK Name = DCSD002365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.088 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.405 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.225 A ATOM 4 F LIG 1 3.875 -2.224 2.695 0.00 0.00 -0.197 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.137 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.149 A ATOM 7 F LIG 1 -0.278 0.070 2.592 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 4.010 -2.209 -0.076 0.00 0.00 +0.444 N ATOM 10 H LIG 1 4.724 -2.674 0.448 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 4.004 -2.228 -1.076 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 5 12 ATOM 12 C LIG 1 1.755 -1.100 4.130 0.00 0.00 +0.346 C ATOM 13 O LIG 1 2.260 -1.984 4.833 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 1.083 -0.017 4.628 0.00 0.00 -0.441 OA ATOM 15 C LIG 1 0.972 0.076 6.052 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 2126 REMARK Name = DCSD002366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.065 A ATOM 3 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.073 S ATOM 4 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.112 A ATOM 5 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.053 A ATOM 6 I LIG 1 1.008 2.470 -1.989 0.00 0.00 -0.041 I ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.147 0.019 0.319 0.00 0.00 +0.102 C ATOM 8 N LIG 1 0.645 0.105 1.364 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 S LIG 1 -1.903 -2.414 -0.272 0.00 0.00 -0.106 S ATOM 10 C LIG 1 -0.647 -3.662 -0.647 0.00 0.00 +0.075 C ENDBRANCH 2 9 BRANCH 4 11 ATOM 11 C LIG 1 -1.053 1.073 -4.460 0.00 0.00 +0.348 C ATOM 12 O LIG 1 -2.094 1.528 -4.986 0.00 0.00 -0.244 OA BRANCH 11 13 ATOM 13 O LIG 1 0.171 1.128 -5.091 0.00 0.00 -0.445 OA BRANCH 13 14 ATOM 14 C LIG 1 0.227 1.728 -6.389 0.00 0.00 +0.209 C ATOM 15 C LIG 1 1.653 1.682 -6.893 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 11 TORSDOF 5 ENDMDL MODEL 2127 REMARK Name = DCSD002367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.139 0.388 0.508 0.00 0.00 +0.063 C ATOM 2 C LIG 1 2.338 0.802 -0.925 0.00 0.00 +0.181 C ATOM 3 O LIG 1 1.048 0.664 -1.608 0.00 0.00 -0.447 OA ATOM 4 C LIG 1 0.225 0.215 -0.626 0.00 0.00 +0.192 C ATOM 5 C LIG 1 -1.051 -0.119 -0.528 0.00 0.00 +0.200 C ATOM 6 F LIG 1 -2.052 -0.140 -1.402 0.00 0.00 -0.199 F ATOM 7 C LIG 1 -1.126 -0.499 0.887 0.00 0.00 +0.187 C ATOM 8 N LIG 1 -0.008 -0.401 1.566 0.00 0.00 -0.233 NA ATOM 9 C LIG 1 0.867 0.051 0.623 0.00 0.00 +0.121 C ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.379 -0.961 1.504 0.00 0.00 +0.361 C ATOM 11 O LIG 1 -3.391 -0.286 1.552 0.00 0.00 -0.243 OA BRANCH 10 12 ATOM 12 O LIG 1 -2.186 -2.216 1.978 0.00 0.00 -0.444 OA BRANCH 12 13 ATOM 13 C LIG 1 -3.325 -2.808 2.611 0.00 0.00 +0.209 C ATOM 14 C LIG 1 -2.959 -4.199 3.084 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 10 TORSDOF 3 ENDMDL MODEL 2128 REMARK Name = DCSD002368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.098 A ATOM 2 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.066 A ATOM 3 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.072 S ATOM 4 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.123 A ATOM 5 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.112 A ENDROOT BRANCH 5 6 ATOM 6 N LIG 1 0.568 1.888 -2.010 0.00 0.00 -0.127 N ATOM 7 H LIG 1 0.657 2.535 -2.803 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 1.061 2.156 -1.150 0.00 0.00 +0.000 HD ENDBRANCH 5 6 BRANCH 1 9 ATOM 9 C LIG 1 0.156 0.035 0.313 0.00 0.00 +0.103 C ATOM 10 N LIG 1 0.661 0.135 1.353 0.00 0.00 -0.191 NA ENDBRANCH 1 9 BRANCH 2 11 ATOM 11 S LIG 1 -1.901 -2.413 -0.269 0.00 0.00 -0.106 S ATOM 12 C LIG 1 -3.359 -1.647 0.482 0.00 0.00 +0.075 C ENDBRANCH 2 11 BRANCH 4 13 ATOM 13 C LIG 1 -1.041 1.084 -4.455 0.00 0.00 +0.349 C ATOM 14 O LIG 1 -1.733 0.692 -5.423 0.00 0.00 -0.244 OA BRANCH 13 15 ATOM 15 O LIG 1 -0.244 2.205 -4.532 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.223 2.926 -5.769 0.00 0.00 +0.209 C ATOM 17 C LIG 1 0.711 4.110 -5.632 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 4 13 TORSDOF 6 ENDMDL MODEL 2129 REMARK Name = DCSD002369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.127 0.133 1.055 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -0.858 -0.269 0.672 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.086 0.337 -0.304 0.00 0.00 +0.155 C ATOM 4 O LIG 1 1.222 -0.576 -0.225 0.00 0.00 -0.449 OA ATOM 5 C LIG 1 1.030 -1.599 0.663 0.00 0.00 +0.341 C ATOM 6 O LIG 1 1.808 -2.495 0.926 0.00 0.00 -0.245 OA ATOM 7 C LIG 1 -0.454 0.319 -1.741 0.00 0.00 +0.047 C ATOM 8 C LIG 1 0.537 0.929 -2.730 0.00 0.00 +0.036 C ATOM 9 C LIG 1 0.969 2.330 -2.306 0.00 0.00 +0.145 C ATOM 10 C LIG 1 1.539 2.334 -0.889 0.00 0.00 +0.036 C ATOM 11 C LIG 1 0.557 1.736 0.117 0.00 0.00 +0.047 C ATOM 12 C LIG 1 -0.293 -1.399 1.230 0.00 0.00 +0.078 A ATOM 13 C LIG 1 -0.941 -2.174 2.176 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -2.220 -1.775 2.566 0.00 0.00 +0.139 A ATOM 15 C LIG 1 -2.810 -0.628 2.009 0.00 0.00 +0.037 A ENDROOT BRANCH 14 16 ATOM 16 O LIG 1 -2.902 -2.502 3.494 0.00 0.00 -0.471 OA ATOM 17 C LIG 1 -2.250 -3.655 4.022 0.00 0.00 +0.253 C ENDBRANCH 14 16 BRANCH 9 18 ATOM 18 O LIG 1 1.956 2.796 -3.220 0.00 0.00 -0.227 OA BRANCH 18 19 ATOM 19 S LIG 1 2.200 4.404 -3.353 0.00 0.00 +0.096 S ATOM 20 O LIG 1 0.924 5.075 -3.499 0.00 0.00 -0.146 OA ATOM 21 O LIG 1 3.181 4.825 -2.374 0.00 0.00 -0.146 OA ATOM 22 C LIG 1 2.988 4.361 -4.942 0.00 0.00 +0.210 C ENDBRANCH 18 19 ENDBRANCH 9 18 TORSDOF 3 ENDMDL MODEL 2130 REMARK Name = DCSD002370 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.911 -1.942 -1.436 0.00 0.00 +0.203 C ATOM 2 C LIG 1 3.574 -2.694 -1.483 0.00 0.00 +0.153 C ATOM 3 S LIG 1 2.672 -2.669 -3.074 0.00 0.00 -0.118 S ATOM 4 C LIG 1 1.144 -2.011 -2.237 0.00 0.00 +0.068 C ATOM 5 C LIG 1 0.292 -1.268 -3.268 0.00 0.00 +0.013 C ATOM 6 C LIG 1 0.363 -3.208 -1.675 0.00 0.00 +0.013 C ATOM 7 C LIG 1 1.693 -1.054 -1.156 0.00 0.00 +0.184 C ATOM 8 N LIG 1 2.986 -1.572 -0.745 0.00 0.00 -0.260 N ATOM 9 C LIG 1 4.139 -0.843 -0.681 0.00 0.00 +0.249 C ATOM 10 O LIG 1 4.381 0.279 -0.296 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 6.618 -3.715 -1.057 0.00 0.00 +0.422 C ATOM 12 O LIG 1 6.456 -4.305 -2.119 0.00 0.00 -0.225 OA ATOM 13 N LIG 1 5.946 -2.596 -0.639 0.00 0.00 -0.158 N ATOM 14 H LIG 1 6.176 -2.207 0.262 0.00 0.00 +0.000 HD BRANCH 11 15 ATOM 15 O LIG 1 7.516 -4.082 -0.095 0.00 0.00 -0.428 OA BRANCH 15 16 ATOM 16 C LIG 1 8.303 -5.243 -0.386 0.00 0.00 +0.237 C BRANCH 16 20 ATOM 17 C LIG 1 10.953 -5.998 2.903 0.00 0.00 +0.000 A ATOM 18 C LIG 1 9.683 -6.574 2.884 0.00 0.00 -0.000 A ATOM 19 C LIG 1 8.821 -6.328 1.815 0.00 0.00 -0.001 A ATOM 20 C LIG 1 9.230 -5.507 0.764 0.00 0.00 +0.021 A ATOM 21 C LIG 1 10.501 -4.931 0.783 0.00 0.00 -0.001 A ATOM 22 C LIG 1 11.362 -5.177 1.852 0.00 0.00 -0.000 A ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 7 23 ATOM 23 C LIG 1 0.761 -0.852 0.021 0.00 0.00 +0.336 C ATOM 24 O LIG 1 1.046 -1.135 1.177 0.00 0.00 -0.248 OA BRANCH 23 25 ATOM 25 O LIG 1 -0.415 -0.318 -0.415 0.00 0.00 -0.443 OA ATOM 26 C LIG 1 -1.393 -0.074 0.600 0.00 0.00 +0.256 C ENDBRANCH 23 25 ENDBRANCH 7 23 TORSDOF 6 ENDMDL MODEL 2131 REMARK Name = DCSD002372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.355 2.301 4.712 0.00 0.00 +0.174 C ATOM 2 O LIG 1 2.194 1.636 4.111 0.00 0.00 -0.291 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 0.846 4.308 6.116 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.785 3.537 5.431 0.00 0.00 +0.035 A ATOM 5 C LIG 1 3.126 3.920 5.418 0.00 0.00 +0.005 A ATOM 6 C LIG 1 3.528 5.075 6.090 0.00 0.00 +0.030 A ATOM 7 C LIG 1 2.589 5.846 6.775 0.00 0.00 +0.140 A ATOM 8 F LIG 1 2.975 6.954 7.420 0.00 0.00 -0.204 F ATOM 9 C LIG 1 1.248 5.462 6.788 0.00 0.00 +0.030 A ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 C LIG 1 -0.118 1.911 4.747 0.00 0.00 +0.081 C BRANCH 10 11 ATOM 11 C LIG 1 -0.410 0.612 3.995 0.00 0.00 +0.118 C BRANCH 11 12 ATOM 12 C LIG 1 -1.867 0.208 4.068 0.00 0.00 +0.318 C ATOM 13 O LIG 1 -2.748 0.837 4.640 0.00 0.00 -0.250 OA BRANCH 12 14 ATOM 14 O LIG 1 -2.034 -0.964 3.387 0.00 0.00 -0.444 OA ATOM 15 C LIG 1 -3.371 -1.475 3.359 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 2132 REMARK Name = DCSD002373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.581 1.324 -1.474 0.00 0.00 +0.023 C ATOM 2 C LIG 1 1.138 0.652 -0.305 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.330 -0.173 0.392 0.00 0.00 +0.165 A ATOM 4 N LIG 1 -1.026 -0.415 0.045 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -1.643 0.232 -1.120 0.00 0.00 +0.082 C ATOM 6 C LIG 1 -1.468 -1.238 0.921 0.00 0.00 +0.102 A ATOM 7 C LIG 1 -0.363 -1.534 1.861 0.00 0.00 +0.120 A ATOM 8 N LIG 1 0.701 -0.886 1.524 0.00 0.00 -0.223 NA ATOM 9 C LIG 1 -0.694 1.137 -1.855 0.00 0.00 +0.021 C ENDROOT BRANCH 2 10 ATOM 10 N LIG 1 2.445 0.900 0.011 0.00 0.00 -0.125 N ATOM 11 H LIG 1 2.835 0.447 0.807 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.962 1.525 -0.566 0.00 0.00 +0.000 HD ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 2133 REMARK Name = DCSD002375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.038 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.029 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.272 0.066 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.029 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.073 -2.244 -0.111 0.00 0.00 +0.214 C ATOM 9 C LIG 1 5.473 -1.890 0.297 0.00 0.00 +0.079 C ATOM 10 C LIG 1 4.923 -1.393 -1.008 0.00 0.00 +0.079 C BRANCH 8 11 ATOM 11 N LIG 1 3.865 -3.633 -0.553 0.00 0.00 +0.588 N ATOM 12 H LIG 1 4.744 -4.062 -0.877 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.499 -4.221 0.209 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 3.193 -3.685 -1.331 0.00 0.00 +0.000 HD ENDBRANCH 8 11 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 2134 REMARK Name = DCSD002376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.660 3.859 0.038 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.360 4.345 -1.047 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -2.404 2.577 0.451 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -2.705 2.301 1.373 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.716 1.593 -0.379 0.00 0.00 +0.196 C ATOM 6 C LIG 1 -0.241 1.321 -0.024 0.00 0.00 +0.135 C ATOM 7 N LIG 1 -0.643 -0.031 0.327 0.00 0.00 -0.203 N ATOM 8 H LIG 1 -0.146 -0.843 0.668 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -1.960 0.131 0.034 0.00 0.00 +0.263 C ATOM 10 O LIG 1 -2.908 -0.617 0.100 0.00 0.00 -0.271 OA BRANCH 6 11 ATOM 11 C LIG 1 0.799 1.293 -1.130 0.00 0.00 +0.133 C BRANCH 11 12 ATOM 12 C LIG 1 1.161 2.680 -1.606 0.00 0.00 +0.319 C ATOM 13 O LIG 1 0.677 3.720 -1.181 0.00 0.00 -0.250 OA BRANCH 12 14 ATOM 14 O LIG 1 2.109 2.578 -2.584 0.00 0.00 -0.444 OA ATOM 15 C LIG 1 2.557 3.819 -3.140 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 3 5 BRANCH 1 16 ATOM 16 O LIG 1 -3.313 4.528 1.035 0.00 0.00 -0.428 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.653 5.891 0.752 0.00 0.00 +0.237 C BRANCH 17 21 ATOM 18 C LIG 1 -5.670 7.562 4.149 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.282 7.649 4.051 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -3.626 7.106 2.946 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -4.359 6.475 1.940 0.00 0.00 +0.021 A ATOM 22 C LIG 1 -5.747 6.389 2.039 0.00 0.00 -0.001 A ATOM 23 C LIG 1 -6.403 6.933 3.144 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 2135 REMARK Name = DCSD002377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.565 -0.678 -1.956 0.00 0.00 +0.022 C ATOM 2 C LIG 1 -1.490 0.359 -1.422 0.00 0.00 +0.099 C ATOM 3 N LIG 1 -1.427 0.946 -0.265 0.00 0.00 -0.242 NA ATOM 4 C LIG 1 -0.369 0.540 0.500 0.00 0.00 +0.100 C ATOM 5 C LIG 1 0.178 -0.850 0.378 0.00 0.00 +0.099 C ATOM 6 N LIG 1 1.509 -0.779 1.022 0.00 0.00 -0.242 NA ATOM 7 C LIG 1 1.526 0.416 1.534 0.00 0.00 +0.101 C ATOM 8 C LIG 1 0.400 1.310 1.267 0.00 0.00 +0.041 C ATOM 9 C LIG 1 0.239 -1.264 -1.059 0.00 0.00 +0.022 C ENDROOT TORSDOF 0 ENDMDL MODEL 2136 REMARK Name = DCSD002378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.645 1.083 1.334 0.00 0.00 +0.099 A ATOM 2 N LIG 1 -0.448 1.427 2.044 0.00 0.00 -0.230 NA ATOM 3 C LIG 1 -1.604 0.905 1.595 0.00 0.00 +0.138 A ATOM 4 N LIG 1 -1.770 0.096 0.531 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 -0.641 -0.211 -0.147 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.773 -1.144 -1.322 0.00 0.00 +0.064 C ATOM 7 C LIG 1 0.450 -1.104 -2.241 0.00 0.00 +0.095 C ATOM 8 N LIG 1 1.678 -1.231 -1.454 0.00 0.00 -0.213 NA ATOM 9 H LIG 1 2.477 -1.287 -2.086 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 1.847 -0.072 -0.567 0.00 0.00 +0.118 C ATOM 11 C LIG 1 0.616 0.251 0.227 0.00 0.00 +0.028 A ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 -2.836 1.262 2.357 0.00 0.00 +0.059 C ATOM 13 C LIG 1 -3.177 2.707 2.577 0.00 0.00 +0.008 C ATOM 14 C LIG 1 -4.000 1.877 1.636 0.00 0.00 +0.008 C ENDBRANCH 3 12 TORSDOF 1 ENDMDL MODEL 2137 REMARK Name = DCSD002379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.492 3.954 -0.652 0.00 0.00 -0.225 A ATOM 2 C LIG 1 0.119 4.725 0.437 0.00 0.00 -0.147 A ATOM 3 N LIG 1 0.219 4.318 1.722 0.00 0.00 -0.243 NA ATOM 4 C LIG 1 0.717 3.077 1.922 0.00 0.00 +0.460 A ATOM 5 C LIG 1 1.118 2.229 0.903 0.00 0.00 -0.002 A ATOM 6 C LIG 1 1.000 2.683 -0.406 0.00 0.00 -0.247 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.667 0.853 1.203 0.00 0.00 -0.203 C ATOM 8 C LIG 1 3.097 0.657 0.690 0.00 0.00 +0.584 C ATOM 9 N LIG 1 3.159 -0.769 0.371 0.00 0.00 -0.218 NA ATOM 10 H LIG 1 3.221 -1.295 1.244 0.00 0.00 +0.126 HD ATOM 11 C LIG 1 1.878 -1.067 -0.264 0.00 0.00 +0.089 C ATOM 12 C LIG 1 0.871 -0.309 0.587 0.00 0.00 +0.025 C ENDBRANCH 5 7 TORSDOF 1 ENDMDL MODEL 2138 REMARK Name = DCSD002380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.216 2.485 -1.675 0.00 0.00 -0.000 A ATOM 2 C LIG 1 6.009 1.985 -0.390 0.00 0.00 -0.000 A ATOM 3 C LIG 1 4.731 1.590 0.007 0.00 0.00 -0.004 A ATOM 4 C LIG 1 3.661 1.696 -0.881 0.00 0.00 -0.021 A ATOM 5 C LIG 1 3.868 2.196 -2.166 0.00 0.00 -0.004 A ATOM 6 C LIG 1 5.146 2.591 -2.563 0.00 0.00 -0.000 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 10.097 3.681 -2.882 0.00 0.00 +0.000 A ATOM 8 C LIG 1 9.238 4.603 -2.284 0.00 0.00 +0.000 A ATOM 9 C LIG 1 7.960 4.209 -1.887 0.00 0.00 +0.000 A ATOM 10 C LIG 1 7.542 2.894 -2.087 0.00 0.00 -0.000 A ATOM 11 C LIG 1 8.401 1.972 -2.685 0.00 0.00 +0.000 A ATOM 12 C LIG 1 9.679 2.366 -3.082 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 4 13 ATOM 13 C LIG 1 2.280 1.270 -0.452 0.00 0.00 +0.048 C BRANCH 13 14 ATOM 14 C LIG 1 1.503 2.412 0.175 0.00 0.00 +0.100 C ATOM 15 N LIG 1 0.939 3.303 -0.807 0.00 0.00 -0.207 N ATOM 16 H LIG 1 1.404 3.551 -1.675 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 -0.314 3.787 -0.437 0.00 0.00 +0.241 C ATOM 18 O LIG 1 -1.005 4.585 -1.051 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.642 3.175 0.913 0.00 0.00 +0.080 C ATOM 20 C LIG 1 -2.111 2.830 1.063 0.00 0.00 +0.010 C ATOM 21 C LIG 1 0.275 1.948 0.950 0.00 0.00 +0.031 C ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 3 ENDMDL MODEL 2139 REMARK Name = DCSD002381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.187 2.046 2.708 0.00 0.00 +0.180 S ATOM 2 O LIG 1 0.507 1.110 3.575 0.00 0.00 -0.125 OA ATOM 3 O LIG 1 0.544 3.110 2.044 0.00 0.00 -0.125 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 -1.090 1.213 1.636 0.00 0.00 +0.098 NA ATOM 5 C LIG 1 -0.475 0.496 0.752 0.00 0.00 +0.381 C ATOM 6 N LIG 1 0.897 0.469 0.759 0.00 0.00 -0.033 NA ATOM 7 C LIG 1 1.507 -0.240 -0.130 0.00 0.00 +0.235 C ATOM 8 C LIG 1 0.889 -1.052 -1.188 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -0.444 -1.053 -1.220 0.00 0.00 -0.009 C ATOM 10 C LIG 1 -1.284 -0.288 -0.257 0.00 0.00 +0.152 C ENDBRANCH 1 4 BRANCH 1 14 ATOM 11 C LIG 1 -3.308 4.158 5.277 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -2.809 4.781 4.133 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -1.855 4.135 3.346 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -1.401 2.865 3.704 0.00 0.00 +0.151 A ATOM 15 C LIG 1 -1.900 2.243 4.848 0.00 0.00 +0.022 A ATOM 16 C LIG 1 -2.854 2.889 5.635 0.00 0.00 +0.002 A ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 2140 REMARK Name = DCSD002382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.680 -1.252 -1.351 0.00 0.00 +0.026 C ATOM 2 C LIG 1 -0.033 -0.223 -1.841 0.00 0.00 +0.084 C ATOM 3 C LIG 1 -0.679 0.892 -1.056 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -0.423 0.714 0.401 0.00 0.00 +0.148 A ATOM 5 N LIG 1 0.399 -0.486 0.892 0.00 0.00 -0.287 N ATOM 6 C LIG 1 0.430 -0.330 2.261 0.00 0.00 +0.102 A ATOM 7 C LIG 1 -0.270 0.793 2.527 0.00 0.00 +0.119 A ATOM 8 N LIG 1 -0.803 1.452 1.406 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 0.888 -1.357 0.110 0.00 0.00 +0.082 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -0.190 -0.203 -3.349 0.00 0.00 +0.388 C ATOM 11 O LIG 1 -1.382 -0.252 -3.762 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 0.891 -0.141 -3.997 0.00 0.00 -0.241 OA ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 2141 REMARK Name = DCSD002383 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.815 -2.281 0.727 0.00 0.00 +0.000 C ATOM 2 C LIG 1 1.409 -1.073 0.752 0.00 0.00 +0.016 C ATOM 3 C LIG 1 0.590 0.185 0.794 0.00 0.00 +0.195 C ATOM 4 N LIG 1 -0.790 -0.068 0.292 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.115 0.926 -0.622 0.00 0.00 +0.090 C ATOM 6 C LIG 1 -0.035 1.690 -0.870 0.00 0.00 +0.116 C ATOM 7 BR LIG 1 0.093 3.111 -2.023 0.00 0.00 -0.030 Br ATOM 8 C LIG 1 -1.370 -1.312 0.411 0.00 0.00 +0.067 C ATOM 9 N LIG 1 1.036 1.226 -0.123 0.00 0.00 -0.207 N ATOM 10 H LIG 1 1.902 1.742 -0.050 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -0.633 -2.406 0.663 0.00 0.00 +0.016 C ENDROOT TORSDOF 0 ENDMDL MODEL 2142 REMARK Name = DCSD002384 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.262 1.276 -1.117 0.00 0.00 +0.226 C ATOM 2 O LIG 1 -0.401 1.348 -1.997 0.00 0.00 -0.275 OA ATOM 3 N LIG 1 -2.475 1.959 -1.149 0.00 0.00 -0.278 N ATOM 4 C LIG 1 -3.452 1.926 -0.060 0.00 0.00 +0.093 C ATOM 5 C LIG 1 -4.153 0.576 0.049 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -3.324 -0.478 0.780 0.00 0.00 +0.002 C ATOM 7 C LIG 1 -1.985 -0.799 0.121 0.00 0.00 +0.010 C ATOM 8 C LIG 1 -1.024 0.385 0.087 0.00 0.00 +0.085 C ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 -2.823 2.767 -2.311 0.00 0.00 +0.114 C BRANCH 9 10 ATOM 10 C LIG 1 -2.405 4.218 -2.146 0.00 0.00 +0.131 C BRANCH 10 11 ATOM 11 N LIG 1 -2.768 5.017 -3.285 0.00 0.00 -0.130 NA ATOM 12 H LIG 1 -3.644 4.839 -3.750 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -2.254 5.862 -3.478 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 3 ENDMDL MODEL 2143 REMARK Name = DCSD002385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.432 -3.397 -3.395 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -0.342 -3.773 -2.611 0.00 0.00 +0.060 A ATOM 3 C LIG 1 -0.270 -3.369 -1.277 0.00 0.00 +0.043 A ATOM 4 C LIG 1 -1.289 -2.591 -0.729 0.00 0.00 +0.155 A ATOM 5 C LIG 1 -2.379 -2.215 -1.513 0.00 0.00 +0.123 A ATOM 6 C LIG 1 -2.451 -2.618 -2.847 0.00 0.00 +0.021 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.720 -4.586 -3.183 0.00 0.00 +0.284 C ATOM 8 O LIG 1 1.696 -4.949 -2.503 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 0.600 -4.962 -4.517 0.00 0.00 -0.084 N ATOM 10 H LIG 1 1.308 -5.528 -4.974 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -0.213 -4.663 -5.046 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 N LIG 1 -3.417 -1.426 -0.971 0.00 0.00 -0.125 N ATOM 13 H LIG 1 -3.339 -1.100 -0.030 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -4.163 -1.129 -1.565 0.00 0.00 +0.000 HD ENDBRANCH 5 12 BRANCH 4 15 ATOM 15 O LIG 1 -1.200 -2.205 0.583 0.00 0.00 -0.475 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.139 -3.245 1.553 0.00 0.00 +0.198 C ATOM 17 C LIG 1 0.096 -3.077 2.414 0.00 0.00 +0.185 C ATOM 18 O LIG 1 -0.260 -2.173 3.474 0.00 0.00 -0.350 OA ATOM 19 C LIG 1 -1.683 -1.996 3.471 0.00 0.00 +0.146 C ATOM 20 C LIG 1 -2.255 -3.056 2.550 0.00 0.00 +0.078 C ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 4 ENDMDL MODEL 2144 REMARK Name = DCSD002386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.364 1.217 0.116 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -0.688 0.095 0.860 0.00 0.00 +0.131 C ATOM 3 N LIG 1 0.595 -0.282 0.258 0.00 0.00 -0.241 N ATOM 4 C LIG 1 1.381 0.802 -0.316 0.00 0.00 +0.103 C ATOM 5 C LIG 1 0.575 1.534 -1.383 0.00 0.00 +0.066 C ATOM 6 C LIG 1 1.134 -1.570 0.352 0.00 0.00 +0.405 C ATOM 7 O LIG 1 2.206 -1.912 -0.142 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.827 1.887 -0.926 0.00 0.00 +0.072 C ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 -1.415 2.890 -1.648 0.00 0.00 -0.133 N ATOM 10 H LIG 1 -0.902 3.299 -2.395 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -2.335 3.175 -1.398 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 1 12 ATOM 12 C LIG 1 -2.715 1.543 0.604 0.00 0.00 +0.340 C ATOM 13 O LIG 1 -3.712 1.461 -0.088 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 -2.619 1.927 1.899 0.00 0.00 -0.446 OA BRANCH 14 15 ATOM 15 C LIG 1 -3.861 2.279 2.519 0.00 0.00 +0.209 C ATOM 16 C LIG 1 -3.597 2.685 3.954 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 1 12 BRANCH 6 17 ATOM 17 O LIG 1 0.334 -2.422 1.068 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 0.817 -3.763 1.218 0.00 0.00 +0.138 C ATOM 19 C LIG 1 0.963 -4.385 -0.170 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -0.211 -4.532 2.046 0.00 0.00 +0.044 C ATOM 21 C LIG 1 2.163 -3.717 1.940 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 6 17 TORSDOF 6 ENDMDL MODEL 2145 REMARK Name = DCSD002387 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.189 1.129 0.798 0.00 0.00 +0.108 C ATOM 2 C LIG 1 0.182 0.536 0.962 0.00 0.00 +0.133 C ATOM 3 N LIG 1 0.411 -0.580 0.033 0.00 0.00 -0.241 N ATOM 4 C LIG 1 -0.733 -1.450 -0.236 0.00 0.00 +0.105 C ATOM 5 C LIG 1 -1.909 -0.646 -0.785 0.00 0.00 +0.091 C ATOM 6 C LIG 1 1.677 -0.912 -0.463 0.00 0.00 +0.405 C ATOM 7 O LIG 1 1.898 -1.839 -1.240 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -2.139 0.617 -0.003 0.00 0.00 +0.179 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -1.465 2.356 1.558 0.00 0.00 +0.342 C ATOM 10 O LIG 1 -2.225 3.227 1.174 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -0.745 2.322 2.706 0.00 0.00 -0.446 OA BRANCH 11 12 ATOM 12 C LIG 1 -0.909 3.458 3.562 0.00 0.00 +0.209 C ATOM 13 C LIG 1 -0.048 3.276 4.793 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 9 BRANCH 8 14 ATOM 14 O LIG 1 -3.379 1.203 -0.153 0.00 0.00 -0.291 OA ATOM 15 H LIG 1 -3.912 0.687 -0.765 0.00 0.00 +0.000 HD ENDBRANCH 8 14 BRANCH 6 16 ATOM 16 O LIG 1 2.662 -0.090 0.018 0.00 0.00 -0.442 OA BRANCH 16 17 ATOM 17 C LIG 1 3.992 -0.365 -0.436 0.00 0.00 +0.138 C ATOM 18 C LIG 1 4.372 -1.780 -0.000 0.00 0.00 +0.044 C ATOM 19 C LIG 1 4.920 0.662 0.208 0.00 0.00 +0.044 C ATOM 20 C LIG 1 4.022 -0.237 -1.958 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 6 16 TORSDOF 6 ENDMDL MODEL 2146 REMARK Name = DCSD002388 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.367 0.062 -1.554 0.00 0.00 -0.268 NA ATOM 2 C LIG 1 -0.100 1.134 -0.582 0.00 0.00 +0.091 C ATOM 3 C LIG 1 -0.514 0.720 0.834 0.00 0.00 +0.172 C ATOM 4 C LIG 1 0.136 -0.602 1.195 0.00 0.00 +0.164 C ATOM 5 O LIG 1 0.631 -0.820 2.299 0.00 0.00 -0.295 OA ATOM 6 C LIG 1 0.032 -1.687 0.149 0.00 0.00 +0.082 C ATOM 7 C LIG 1 0.411 -1.141 -1.224 0.00 0.00 +0.080 C ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.180 1.821 1.792 0.00 0.00 +0.325 C ATOM 9 O LIG 1 0.886 1.911 2.387 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 -1.235 2.679 1.887 0.00 0.00 -0.448 OA BRANCH 10 11 ATOM 11 C LIG 1 -1.049 3.785 2.776 0.00 0.00 +0.209 C ATOM 12 C LIG 1 -2.300 4.638 2.770 0.00 0.00 +0.051 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 3 8 BRANCH 1 13 ATOM 13 C LIG 1 -0.051 0.514 -2.910 0.00 0.00 +0.099 C BRANCH 13 17 ATOM 14 C LIG 1 -3.111 3.066 -4.504 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.046 3.615 -3.790 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -1.051 2.786 -3.272 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -1.122 1.407 -3.468 0.00 0.00 -0.006 A ATOM 18 C LIG 1 -2.187 0.857 -4.181 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -3.181 1.686 -4.699 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 2147 REMARK Name = DCSD002390 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.990 3.236 3.120 0.00 0.00 -0.246 N ATOM 2 C LIG 1 3.248 3.729 2.095 0.00 0.00 +0.223 C ATOM 3 N LIG 1 2.713 4.985 2.132 0.00 0.00 -0.218 NA ATOM 4 C LIG 1 2.965 5.804 3.098 0.00 0.00 +0.066 C ATOM 5 C LIG 1 3.876 5.468 4.250 0.00 0.00 +0.068 C ATOM 6 C LIG 1 3.160 5.832 5.558 0.00 0.00 +0.126 C ATOM 7 N LIG 1 2.649 7.209 5.511 0.00 0.00 -0.275 N ATOM 8 C LIG 1 1.711 7.476 4.418 0.00 0.00 +0.100 C ATOM 9 C LIG 1 3.013 8.231 6.399 0.00 0.00 +0.228 C ATOM 10 O LIG 1 2.569 9.385 6.305 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 2.367 7.192 3.073 0.00 0.00 +0.067 C ATOM 12 C LIG 1 4.327 4.032 4.290 0.00 0.00 +0.266 C ATOM 13 O LIG 1 4.940 3.554 5.239 0.00 0.00 -0.267 OA ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 5.339 -0.710 2.999 0.00 0.00 +0.000 A ATOM 15 C LIG 1 3.972 -0.439 2.947 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.521 0.880 2.987 0.00 0.00 +0.018 A ATOM 17 C LIG 1 4.437 1.928 3.080 0.00 0.00 +0.069 A ATOM 18 C LIG 1 5.804 1.657 3.132 0.00 0.00 +0.018 A ATOM 19 C LIG 1 6.255 0.338 3.091 0.00 0.00 +0.002 A ENDBRANCH 1 17 BRANCH 9 20 ATOM 20 C LIG 1 4.006 7.867 7.515 0.00 0.00 +0.111 C ATOM 21 C LIG 1 4.593 9.023 8.340 0.00 0.00 +0.099 C ATOM 22 N LIG 1 5.950 8.371 8.280 0.00 0.00 -0.217 NA ATOM 23 H LIG 1 6.140 7.786 9.094 0.00 0.00 +0.000 HD ATOM 24 C LIG 1 5.456 7.574 7.100 0.00 0.00 +0.099 C ENDBRANCH 9 20 BRANCH 2 25 ATOM 25 N LIG 1 3.013 3.039 0.971 0.00 0.00 -0.207 N ATOM 26 H LIG 1 3.387 2.110 0.898 0.00 0.00 +0.000 HD BRANCH 25 27 ATOM 27 C LIG 1 2.235 3.610 -0.130 0.00 0.00 +0.096 C ATOM 28 C LIG 1 0.742 3.312 0.064 0.00 0.00 +0.022 C ATOM 29 C LIG 1 0.404 1.832 -0.120 0.00 0.00 +0.002 C ATOM 30 C LIG 1 0.904 1.304 -1.462 0.00 0.00 +0.000 C ATOM 31 C LIG 1 2.393 1.573 -1.660 0.00 0.00 +0.002 C ATOM 32 C LIG 1 2.727 3.054 -1.473 0.00 0.00 +0.022 C ENDBRANCH 25 27 ENDBRANCH 2 25 TORSDOF 4 ENDMDL MODEL 2148 REMARK Name = DCSD002392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.269 0.072 1.007 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.893 -0.899 1.797 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -2.953 -1.579 1.236 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -3.797 -2.633 1.798 0.00 0.00 +0.255 C ATOM 5 O LIG 1 -3.671 -3.084 2.921 0.00 0.00 -0.270 OA ATOM 6 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.219 N ATOM 7 C LIG 1 -4.522 -2.205 -0.336 0.00 0.00 +0.255 C ATOM 8 O LIG 1 -5.132 -2.216 -1.390 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -3.392 -1.321 -0.055 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -2.792 -0.367 -0.852 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -1.715 0.335 -0.304 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.149 C BRANCH 12 13 ATOM 13 C LIG 1 -7.002 -3.335 1.471 0.00 0.00 +0.227 C BRANCH 13 14 ATOM 14 O LIG 1 -6.758 -2.765 2.751 0.00 0.00 -0.474 OA BRANCH 14 15 ATOM 15 C LIG 1 -7.509 -1.672 3.093 0.00 0.00 +0.139 A ATOM 16 C LIG 1 -6.983 -0.704 3.949 0.00 0.00 +0.039 A ATOM 17 C LIG 1 -7.748 0.409 4.298 0.00 0.00 +0.033 A ATOM 18 C LIG 1 -9.039 0.555 3.790 0.00 0.00 +0.140 A ATOM 19 F LIG 1 -9.774 1.624 4.125 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -9.565 -0.413 2.934 0.00 0.00 +0.033 A ATOM 21 C LIG 1 -8.800 -1.526 2.586 0.00 0.00 +0.039 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 4 ENDMDL MODEL 2149 REMARK Name = DCSD002393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.057 -1.348 1.196 0.00 0.00 +0.124 A ATOM 2 N LIG 1 -1.748 -1.726 0.170 0.00 0.00 -0.213 NA ATOM 3 C LIG 1 -1.510 -1.152 -1.074 0.00 0.00 +0.225 A ATOM 4 CL LIG 1 -2.508 -1.759 -2.339 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 -0.645 -0.231 -1.398 0.00 0.00 -0.198 NA ATOM 6 C LIG 1 0.123 0.222 -0.374 0.00 0.00 +0.169 A ATOM 7 N LIG 1 1.050 1.104 -0.342 0.00 0.00 -0.262 N ATOM 8 C LIG 1 1.647 1.959 -1.353 0.00 0.00 +0.137 C ATOM 9 C LIG 1 1.522 1.138 1.167 0.00 0.00 +0.351 C ATOM 10 O LIG 1 2.411 1.895 1.516 0.00 0.00 -0.244 OA ATOM 11 N LIG 1 0.757 0.212 1.849 0.00 0.00 -0.188 NA ATOM 12 C LIG 1 -0.042 -0.314 0.981 0.00 0.00 +0.139 A ENDROOT TORSDOF 0 ENDMDL MODEL 2150 REMARK Name = DCSD002394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.384 -1.101 -1.260 0.00 0.00 -0.264 NA ATOM 2 C LIG 1 -0.244 -0.784 -2.133 0.00 0.00 +0.077 C ATOM 3 C LIG 1 0.370 0.563 -1.731 0.00 0.00 +0.047 C ATOM 4 C LIG 1 0.570 0.682 -0.252 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.349 1.676 0.315 0.00 0.00 +0.137 A ATOM 6 CL LIG 1 2.192 2.856 -0.612 0.00 0.00 -0.062 Cl ATOM 7 N LIG 1 1.515 1.833 1.644 0.00 0.00 -0.213 NA ATOM 8 C LIG 1 0.853 0.945 2.407 0.00 0.00 +0.199 A ATOM 9 N LIG 1 0.060 -0.057 1.983 0.00 0.00 -0.227 NA ATOM 10 C LIG 1 -0.077 -0.164 0.642 0.00 0.00 +0.075 A ATOM 11 C LIG 1 -0.922 -1.303 0.125 0.00 0.00 +0.119 C ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -2.089 -2.289 -1.740 0.00 0.00 +0.099 C BRANCH 12 16 ATOM 13 C LIG 1 -6.136 -2.436 -0.319 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -5.843 -1.801 -1.526 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -4.527 -1.753 -1.988 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -3.505 -2.341 -1.243 0.00 0.00 -0.006 A ATOM 17 C LIG 1 -3.798 -2.976 -0.036 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -5.113 -3.023 0.426 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 2151 REMARK Name = DCSD002395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.873 1.279 1.506 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -0.148 0.479 0.964 0.00 0.00 +0.011 A ATOM 3 C LIG 1 -1.349 0.294 1.653 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -1.490 0.923 2.873 0.00 0.00 +0.176 A ATOM 5 O LIG 1 -2.583 0.860 3.683 0.00 0.00 -0.435 OA ATOM 6 C LIG 1 -2.159 1.692 4.782 0.00 0.00 +0.429 C ATOM 7 O LIG 1 -0.833 2.233 4.612 0.00 0.00 -0.435 OA ATOM 8 C LIG 1 -0.491 1.707 3.404 0.00 0.00 +0.176 A ATOM 9 C LIG 1 0.704 1.905 2.744 0.00 0.00 +0.040 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 0.048 -0.158 -0.316 0.00 0.00 +0.051 A ATOM 11 S LIG 1 -0.015 -1.867 -0.444 0.00 0.00 -0.048 S ATOM 12 C LIG 1 0.296 -1.728 -2.126 0.00 0.00 +0.201 A ATOM 13 N LIG 1 0.440 -0.509 -2.596 0.00 0.00 -0.220 NA ATOM 14 C LIG 1 0.297 0.390 -1.557 0.00 0.00 +0.107 A BRANCH 12 15 ATOM 15 N LIG 1 0.377 -2.855 -2.881 0.00 0.00 -0.100 N ATOM 16 H LIG 1 0.211 -3.785 -2.481 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 0.515 -2.814 -3.897 0.00 0.00 +0.000 HD ENDBRANCH 12 15 ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 2152 REMARK Name = DCSD002396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.052 A ATOM 2 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.171 A ATOM 3 F LIG 1 2.218 0.777 -1.120 0.00 0.00 -0.202 F ATOM 4 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.195 A ATOM 5 F LIG 1 -0.050 0.110 0.223 0.00 0.00 -0.199 F ATOM 6 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.177 A ATOM 7 F LIG 1 -1.787 -1.728 -0.807 0.00 0.00 -0.201 F ATOM 8 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.080 A ATOM 9 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.046 S ATOM 10 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.201 A ATOM 11 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.094 A ENDROOT BRANCH 10 13 ATOM 13 N LIG 1 -0.200 -3.947 -5.917 0.00 0.00 -0.100 N ATOM 14 H LIG 1 -1.031 -4.531 -6.053 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.474 -3.925 -6.690 0.00 0.00 +0.000 HD ENDBRANCH 10 13 TORSDOF 1 ENDMDL MODEL 2153 REMARK Name = DCSD002397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.406 -2.189 4.689 0.00 0.00 +0.240 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.824 -1.805 4.996 0.00 0.00 +0.072 A ATOM 3 S LIG 1 5.004 -1.757 3.752 0.00 0.00 -0.049 S ATOM 4 C LIG 1 6.174 -1.280 4.914 0.00 0.00 +0.200 A ATOM 5 N LIG 1 5.751 -1.154 6.152 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 4.404 -1.455 6.197 0.00 0.00 +0.107 A BRANCH 4 7 ATOM 7 N LIG 1 7.455 -1.059 4.515 0.00 0.00 -0.100 N ATOM 8 H LIG 1 7.731 -1.124 3.530 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 8.172 -0.728 5.169 0.00 0.00 +0.000 HD ENDBRANCH 4 7 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 O LIG 1 1.759 -1.098 4.036 0.00 0.00 -0.470 OA BRANCH 10 14 ATOM 11 C LIG 1 -2.237 -1.597 3.033 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.586 -0.401 2.730 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -0.243 -0.234 3.067 0.00 0.00 +0.037 A ATOM 14 C LIG 1 0.449 -1.262 3.706 0.00 0.00 +0.139 A ATOM 15 C LIG 1 -0.202 -2.458 4.009 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -1.545 -2.626 3.672 0.00 0.00 +0.003 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2154 REMARK Name = DCSD002398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.153 1.856 -0.265 0.00 0.00 +0.124 A ATOM 2 N LIG 1 2.097 2.389 0.439 0.00 0.00 -0.188 NA ATOM 3 C LIG 1 2.660 1.689 1.491 0.00 0.00 +0.370 A ATOM 4 N LIG 1 2.377 0.500 1.938 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 1.388 -0.162 1.277 0.00 0.00 +0.170 A ATOM 6 N LIG 1 0.916 -1.341 1.530 0.00 0.00 -0.263 N ATOM 7 C LIG 1 1.202 -2.364 2.516 0.00 0.00 +0.137 C ATOM 8 C LIG 1 -0.156 -1.507 0.430 0.00 0.00 +0.340 A ATOM 9 O LIG 1 -0.820 -2.510 0.261 0.00 0.00 -0.246 OA ATOM 10 N LIG 1 -0.204 -0.243 -0.449 0.00 0.00 -0.210 N ATOM 11 C LIG 1 -1.075 0.091 -1.691 0.00 0.00 +0.327 C ATOM 12 O LIG 1 -0.550 0.849 -2.498 0.00 0.00 -0.249 OA ATOM 13 N LIG 1 -2.318 -0.456 -1.821 0.00 0.00 -0.262 N ATOM 14 C LIG 1 -3.191 -1.214 -0.948 0.00 0.00 +0.097 C ATOM 15 C LIG 1 -4.345 -0.706 -1.823 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -3.304 -0.310 -2.877 0.00 0.00 +0.097 C ATOM 17 C LIG 1 0.707 0.497 0.085 0.00 0.00 +0.126 A ENDROOT BRANCH 3 18 ATOM 18 O LIG 1 3.637 2.407 2.099 0.00 0.00 -0.243 OA ATOM 19 H LIG 1 4.029 1.912 2.836 0.00 0.00 +0.000 HD ENDBRANCH 3 18 TORSDOF 1 ENDMDL MODEL 2155 REMARK Name = DCSD002399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.813 1.011 -1.784 0.00 0.00 +0.322 A ATOM 2 N LIG 1 -0.429 1.407 -0.603 0.00 0.00 -0.175 NA ATOM 3 C LIG 1 0.019 0.417 0.212 0.00 0.00 +0.171 A ATOM 4 N LIG 1 0.462 0.448 1.412 0.00 0.00 -0.261 N ATOM 5 C LIG 1 0.666 1.520 2.371 0.00 0.00 +0.137 C ATOM 6 C LIG 1 0.808 -1.057 1.754 0.00 0.00 +0.351 C ATOM 7 O LIG 1 1.259 -1.351 2.848 0.00 0.00 -0.244 OA ATOM 8 N LIG 1 0.500 -1.806 0.635 0.00 0.00 -0.188 NA ATOM 9 C LIG 1 0.050 -0.977 -0.248 0.00 0.00 +0.140 A ATOM 10 C LIG 1 -0.416 -1.267 -1.607 0.00 0.00 +0.126 A ATOM 11 N LIG 1 -0.827 -0.270 -2.320 0.00 0.00 -0.191 NA ENDROOT BRANCH 1 12 ATOM 12 O LIG 1 -1.277 1.927 -2.670 0.00 0.00 -0.442 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.280 3.250 -2.165 0.00 0.00 +0.235 C BRANCH 13 17 ATOM 14 C LIG 1 -2.878 5.884 -5.151 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -3.729 5.284 -4.223 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -3.209 4.428 -3.252 0.00 0.00 -0.001 A ATOM 17 C LIG 1 -1.839 4.171 -3.210 0.00 0.00 +0.021 A ATOM 18 C LIG 1 -0.988 4.771 -4.138 0.00 0.00 -0.001 A ATOM 19 C LIG 1 -1.508 5.628 -5.109 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 3 ENDMDL MODEL 2156 REMARK Name = DCSD002400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.011 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.106 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.010 S ATOM 8 O LIG 1 -1.197 1.240 1.940 0.00 0.00 -0.169 OA ATOM 9 O LIG 1 -0.135 0.603 4.133 0.00 0.00 -0.169 OA ATOM 10 C LIG 1 -1.760 -1.089 2.963 0.00 0.00 +0.182 C ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.209 C BRANCH 11 12 ATOM 12 O LIG 1 3.671 -3.486 -0.677 0.00 0.00 -0.215 OA ATOM 13 H LIG 1 4.447 -3.849 -1.134 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 2157 REMARK Name = DCSD002401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.358 1.488 3.054 0.00 0.00 +0.144 C ATOM 2 N LIG 1 0.212 0.066 2.414 0.00 0.00 -0.313 N ATOM 3 C LIG 1 0.826 -0.709 3.233 0.00 0.00 +0.079 C ATOM 4 C LIG 1 1.180 0.052 4.495 0.00 0.00 +0.098 C ATOM 5 C LIG 1 2.571 -0.319 4.904 0.00 0.00 +0.016 C ATOM 6 C LIG 1 3.109 -1.502 4.548 0.00 0.00 -0.020 C ATOM 7 C LIG 1 4.479 -1.931 4.974 0.00 0.00 +0.031 C ATOM 8 C LIG 1 2.353 -2.441 3.722 0.00 0.00 -0.003 C ATOM 9 C LIG 1 1.243 -2.100 3.049 0.00 0.00 +0.018 C ATOM 10 N LIG 1 1.004 1.491 4.180 0.00 0.00 -0.227 NA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -0.277 -0.157 1.047 0.00 0.00 +0.090 C ATOM 12 C LIG 1 0.812 -0.853 0.236 0.00 0.00 +0.041 C ATOM 13 C LIG 1 0.283 -1.257 -1.141 0.00 0.00 +0.091 C ATOM 14 N LIG 1 -0.914 -2.092 -1.032 0.00 0.00 -0.218 NA ATOM 15 H LIG 1 -0.678 -2.954 -0.540 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -1.985 -1.404 -0.309 0.00 0.00 +0.091 C ATOM 17 C LIG 1 -1.544 -1.007 1.100 0.00 0.00 +0.041 C ENDBRANCH 2 11 BRANCH 1 22 ATOM 18 C LIG 1 0.312 4.829 1.345 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -1.052 4.990 1.100 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -1.953 4.002 1.496 0.00 0.00 +0.139 A ATOM 21 C LIG 1 -1.490 2.852 2.137 0.00 0.00 +0.040 A ATOM 22 C LIG 1 -0.127 2.692 2.382 0.00 0.00 +0.037 A ATOM 23 C LIG 1 0.774 3.680 1.986 0.00 0.00 +0.003 A BRANCH 20 24 ATOM 24 O LIG 1 -3.284 4.158 1.257 0.00 0.00 -0.471 OA ATOM 25 C LIG 1 -4.149 3.109 1.688 0.00 0.00 +0.253 C ENDBRANCH 20 24 ENDBRANCH 1 22 TORSDOF 3 ENDMDL MODEL 2158 REMARK Name = DCSD002402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.722 3.058 4.067 0.00 0.00 -0.003 C ATOM 2 C LIG 1 -0.656 2.455 5.397 0.00 0.00 -0.020 C ATOM 3 C LIG 1 -1.429 3.136 6.484 0.00 0.00 +0.031 C ATOM 4 C LIG 1 0.080 1.346 5.610 0.00 0.00 +0.016 C ATOM 5 C LIG 1 0.876 0.724 4.505 0.00 0.00 +0.098 C ATOM 6 N LIG 1 0.928 -0.759 4.548 0.00 0.00 -0.231 NA ATOM 7 C LIG 1 0.641 -1.116 3.334 0.00 0.00 +0.123 C ATOM 8 N LIG 1 0.212 0.066 2.414 0.00 0.00 -0.317 N ATOM 9 C LIG 1 0.232 1.093 3.182 0.00 0.00 +0.079 C ATOM 10 C LIG 1 -0.315 2.429 2.953 0.00 0.00 +0.018 C ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -0.277 -0.157 1.047 0.00 0.00 +0.089 C ATOM 12 C LIG 1 -1.777 0.121 1.002 0.00 0.00 +0.041 C ATOM 13 C LIG 1 -2.292 0.066 -0.436 0.00 0.00 +0.091 C ATOM 14 N LIG 1 -1.555 0.984 -1.306 0.00 0.00 -0.218 NA ATOM 15 H LIG 1 -1.693 1.940 -0.977 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -0.122 0.682 -1.316 0.00 0.00 +0.091 C ATOM 17 C LIG 1 0.477 0.761 0.089 0.00 0.00 +0.041 C ENDBRANCH 8 11 BRANCH 7 18 ATOM 18 C LIG 1 0.635 -2.526 2.859 0.00 0.00 +0.096 C BRANCH 18 19 ATOM 19 C LIG 1 -0.735 -3.182 2.993 0.00 0.00 +0.150 C BRANCH 19 20 ATOM 20 O LIG 1 -1.119 -3.211 4.361 0.00 0.00 -0.351 OA ATOM 21 C LIG 1 -2.391 -3.821 4.533 0.00 0.00 +0.174 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 7 18 TORSDOF 4 ENDMDL MODEL 2159 REMARK Name = DCSD002403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.023 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.127 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.241 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.204 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.118 A ATOM 6 BR LIG 1 1.074 -2.292 5.120 0.00 0.00 -0.028 Br ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.028 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -0.050 0.129 -0.279 0.00 0.00 -0.167 N ATOM 9 H LIG 1 -0.921 -0.167 -0.734 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 0.714 1.039 -1.003 0.00 0.00 +0.325 C ATOM 11 O LIG 1 1.784 1.560 -0.719 0.00 0.00 -0.263 OA ENDBRANCH 2 8 BRANCH 3 12 ATOM 12 O LIG 1 -1.787 -1.698 0.945 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -2.619 -2.628 1.627 0.00 0.00 +0.254 C ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 2160 REMARK Name = DCSD002404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.389 0.129 2.675 0.00 0.00 +0.061 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.037 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.138 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.033 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.014 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A BRANCH 4 8 ATOM 8 O LIG 1 3.889 -2.233 2.705 0.00 0.00 -0.471 OA ATOM 9 C LIG 1 3.781 -2.219 4.128 0.00 0.00 +0.253 C ENDBRANCH 4 8 ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 C LIG 1 -1.400 -0.877 3.188 0.00 0.00 +0.034 A ATOM 11 S LIG 1 -2.869 -1.146 2.345 0.00 0.00 -0.052 S ATOM 12 C LIG 1 -3.310 -2.303 3.532 0.00 0.00 +0.200 A ATOM 13 N LIG 1 -2.448 -2.503 4.504 0.00 0.00 -0.220 NA ATOM 14 C LIG 1 -1.353 -1.685 4.304 0.00 0.00 +0.103 A BRANCH 12 15 ATOM 15 N LIG 1 -4.502 -2.948 3.421 0.00 0.00 -0.100 N ATOM 16 H LIG 1 -5.125 -2.795 2.621 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 -4.782 -3.680 4.083 0.00 0.00 +0.000 HD ENDBRANCH 12 15 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2161 REMARK Name = DCSD002405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.029 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.272 0.066 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.029 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.073 -2.244 -0.111 0.00 0.00 +0.034 C ATOM 9 C LIG 1 5.172 -1.364 -0.631 0.00 0.00 +0.108 C ATOM 10 C LIG 1 5.424 -2.264 0.543 0.00 0.00 +0.017 C BRANCH 9 11 ATOM 11 C LIG 1 5.781 -1.733 -1.896 0.00 0.00 +0.365 C ATOM 12 O LIG 1 7.031 -1.909 -1.851 0.00 0.00 -0.246 OA ATOM 13 O LIG 1 4.984 -1.828 -2.870 0.00 0.00 -0.246 OA ENDBRANCH 9 11 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 2162 REMARK Name = DCSD002407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.124 0.262 5.070 0.00 0.00 +0.013 C ATOM 2 C LIG 1 -1.278 1.148 5.856 0.00 0.00 +0.059 C ATOM 3 CL LIG 1 -2.030 2.101 7.083 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 0.051 1.217 5.654 0.00 0.00 +0.032 C ATOM 5 C LIG 1 0.708 0.346 4.629 0.00 0.00 +0.100 C ATOM 6 N LIG 1 1.833 0.989 3.903 0.00 0.00 -0.224 NA ATOM 7 C LIG 1 1.583 0.748 2.657 0.00 0.00 +0.178 C ATOM 8 N LIG 1 0.212 0.066 2.414 0.00 0.00 -0.311 N ATOM 9 C LIG 1 -0.323 -0.019 3.576 0.00 0.00 +0.079 C ATOM 10 C LIG 1 -1.706 -0.327 3.938 0.00 0.00 +0.020 C ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -0.277 -0.157 1.047 0.00 0.00 +0.090 C ATOM 12 C LIG 1 -0.422 1.189 0.343 0.00 0.00 +0.041 C ATOM 13 C LIG 1 -0.764 0.990 -1.134 0.00 0.00 +0.091 C ATOM 14 N LIG 1 0.224 0.143 -1.804 0.00 0.00 -0.218 NA ATOM 15 H LIG 1 1.136 0.600 -1.770 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 0.322 -1.173 -1.171 0.00 0.00 +0.091 C ATOM 17 C LIG 1 0.706 -1.058 0.304 0.00 0.00 +0.041 C ENDBRANCH 8 11 TORSDOF 1 ENDMDL MODEL 2163 REMARK Name = DCSD002408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.473 4.418 -5.181 0.00 0.00 +0.341 C ATOM 2 N LIG 1 1.923 4.075 -4.061 0.00 0.00 +0.047 NA ATOM 3 N LIG 1 1.331 2.860 -4.291 0.00 0.00 -0.087 N ATOM 4 C LIG 1 1.485 2.377 -5.590 0.00 0.00 +0.275 C ATOM 5 O LIG 1 1.075 1.340 -6.082 0.00 0.00 -0.271 OA ATOM 6 C LIG 1 2.290 3.433 -6.289 0.00 0.00 +0.208 C ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.598 2.130 -3.259 0.00 0.00 +0.122 C ATOM 8 C LIG 1 -0.598 2.962 -2.782 0.00 0.00 +0.024 C ATOM 9 C LIG 1 -1.345 2.263 -1.648 0.00 0.00 +0.002 C ATOM 10 C LIG 1 -0.413 1.914 -0.491 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.786 1.095 -0.961 0.00 0.00 +0.002 C ATOM 12 C LIG 1 1.535 1.792 -2.095 0.00 0.00 +0.024 C ENDBRANCH 3 7 BRANCH 1 13 ATOM 13 N LIG 1 3.167 5.559 -5.394 0.00 0.00 -0.102 N ATOM 14 C LIG 1 3.734 5.810 -6.720 0.00 0.00 +0.265 C ATOM 15 C LIG 1 3.349 6.497 -4.360 0.00 0.00 +0.502 C ATOM 16 O LIG 1 2.907 6.362 -3.220 0.00 0.00 -0.201 OA BRANCH 15 17 ATOM 17 O LIG 1 4.076 7.590 -4.758 0.00 0.00 -0.424 OA BRANCH 17 18 ATOM 18 C LIG 1 4.303 8.592 -3.760 0.00 0.00 +0.140 C ATOM 19 C LIG 1 2.951 9.130 -3.293 0.00 0.00 +0.044 C ATOM 20 C LIG 1 5.130 9.703 -4.404 0.00 0.00 +0.044 C ATOM 21 C LIG 1 5.068 7.958 -2.599 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 2164 REMARK Name = DCSD002409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.432 1.625 -2.826 0.00 0.00 +0.270 C ATOM 2 O LIG 1 1.693 2.738 -2.324 0.00 0.00 -0.386 OA ATOM 3 C LIG 1 2.620 3.457 -1.644 0.00 0.00 +0.439 C ATOM 4 O LIG 1 2.505 4.505 -1.038 0.00 0.00 -0.221 OA ATOM 5 N LIG 1 3.982 2.738 -1.711 0.00 0.00 -0.185 N ATOM 6 N LIG 1 3.851 1.621 -2.413 0.00 0.00 -0.124 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 2.245 -0.975 -7.471 0.00 0.00 +0.002 C ATOM 8 C LIG 1 2.513 -1.510 -6.146 0.00 0.00 +0.000 C ATOM 9 C LIG 1 2.331 -0.763 -5.043 0.00 0.00 +0.003 C ATOM 10 C LIG 1 1.805 0.630 -5.156 0.00 0.00 +0.041 C ATOM 11 C LIG 1 2.417 1.706 -4.318 0.00 0.00 +0.157 C ATOM 12 N LIG 1 2.860 2.742 -4.965 0.00 0.00 -0.165 NA ATOM 13 N LIG 1 2.666 2.347 -6.343 0.00 0.00 -0.253 N ATOM 14 C LIG 1 2.188 1.161 -6.494 0.00 0.00 +0.079 C ATOM 15 C LIG 1 2.093 0.339 -7.701 0.00 0.00 +0.019 C BRANCH 13 16 ATOM 16 C LIG 1 3.169 3.295 -7.342 0.00 0.00 +0.105 C ATOM 17 C LIG 1 2.313 4.548 -7.284 0.00 0.00 +0.026 C ATOM 18 C LIG 1 4.628 3.583 -7.033 0.00 0.00 +0.026 C ENDBRANCH 13 16 ENDBRANCH 1 11 BRANCH 5 19 ATOM 19 C LIG 1 5.215 3.217 -1.061 0.00 0.00 +0.114 C ATOM 20 C LIG 1 6.076 2.020 -0.661 0.00 0.00 +0.043 C ATOM 21 C LIG 1 6.795 1.375 -1.849 0.00 0.00 +0.091 C ATOM 22 N LIG 1 7.549 2.362 -2.621 0.00 0.00 -0.218 NA ATOM 23 H LIG 1 8.015 1.895 -3.399 0.00 0.00 +0.000 HD ATOM 24 C LIG 1 6.674 3.411 -3.143 0.00 0.00 +0.091 C ATOM 25 C LIG 1 5.955 4.155 -2.014 0.00 0.00 +0.043 C ENDBRANCH 5 19 TORSDOF 3 ENDMDL MODEL 2165 REMARK Name = DCSD002410 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.170 -3.256 -5.327 0.00 0.00 +0.341 C ATOM 2 O LIG 1 -1.026 -3.034 -5.425 0.00 0.00 -0.245 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 0.459 -4.274 -7.524 0.00 0.00 +0.007 C ATOM 4 C LIG 1 1.014 -3.893 -6.365 0.00 0.00 +0.082 C BRANCH 3 6 ATOM 5 C LIG 1 2.422 -5.523 -8.397 0.00 0.00 -0.000 A ATOM 6 C LIG 1 1.193 -4.907 -8.634 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.659 -4.890 -9.923 0.00 0.00 -0.000 A ATOM 8 C LIG 1 1.354 -5.489 -10.974 0.00 0.00 +0.004 A ATOM 9 C LIG 1 2.582 -6.104 -10.736 0.00 0.00 +0.071 A ATOM 10 C LIG 1 3.117 -6.121 -9.448 0.00 0.00 +0.004 A BRANCH 9 11 ATOM 11 C LIG 1 3.327 -6.743 -11.860 0.00 0.00 +0.419 C ATOM 12 F LIG 1 3.639 -5.859 -12.852 0.00 0.00 -0.166 F ATOM 13 F LIG 1 2.636 -7.750 -12.471 0.00 0.00 -0.166 F ATOM 14 F LIG 1 4.513 -7.304 -11.482 0.00 0.00 -0.166 F ENDBRANCH 9 11 ENDBRANCH 3 6 ENDBRANCH 1 4 BRANCH 1 15 ATOM 15 O LIG 1 0.967 -2.970 -4.259 0.00 0.00 -0.449 OA BRANCH 15 16 ATOM 16 C LIG 1 0.318 -2.348 -3.153 0.00 0.00 +0.169 C ATOM 17 C LIG 1 1.024 -2.759 -1.851 0.00 0.00 +0.040 C ATOM 18 C LIG 1 0.439 -2.005 -0.651 0.00 0.00 +0.004 C ATOM 19 C LIG 1 0.471 -0.492 -0.859 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -0.243 -0.084 -2.152 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -0.159 1.427 -2.361 0.00 0.00 +0.000 C ATOM 22 C LIG 1 0.345 -0.831 -3.353 0.00 0.00 +0.044 C BRANCH 17 23 ATOM 23 C LIG 1 0.938 -4.271 -1.623 0.00 0.00 +0.004 C ATOM 24 C LIG 1 -0.518 -4.704 -1.476 0.00 0.00 +0.000 C ATOM 25 C LIG 1 1.747 -4.671 -0.393 0.00 0.00 +0.000 C ENDBRANCH 17 23 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 6 ENDMDL MODEL 2166 REMARK Name = DCSD002411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.071 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.004 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.388 0.131 2.676 0.00 0.00 +0.419 C ATOM 8 F LIG 1 -0.006 1.141 3.511 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -1.077 -0.751 3.459 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -1.325 0.677 1.845 0.00 0.00 -0.166 F ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 C LIG 1 4.073 -2.244 -0.111 0.00 0.00 +0.034 C ATOM 12 C LIG 1 4.417 -3.684 0.137 0.00 0.00 +0.108 C ATOM 13 C LIG 1 3.816 -3.271 -1.175 0.00 0.00 +0.017 C BRANCH 12 14 ATOM 14 C LIG 1 5.823 -4.043 0.142 0.00 0.00 +0.365 C ATOM 15 O LIG 1 6.143 -4.939 -0.689 0.00 0.00 -0.246 OA ATOM 16 O LIG 1 6.537 -3.416 0.972 0.00 0.00 -0.246 OA ENDBRANCH 12 14 ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 2167 REMARK Name = DCSD002413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.038 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.139 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.106 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.021 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.587 0.233 2.798 0.00 0.00 +0.011 S ATOM 8 O LIG 1 -0.703 -0.384 4.113 0.00 0.00 -0.169 OA ATOM 9 O LIG 1 -1.730 0.232 1.896 0.00 0.00 -0.169 OA ATOM 10 C LIG 1 -0.097 1.923 3.060 0.00 0.00 +0.182 C ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 O LIG 1 3.974 -2.190 -0.049 0.00 0.00 -0.474 OA BRANCH 11 12 ATOM 12 C LIG 1 4.330 -1.620 -1.307 0.00 0.00 +0.218 C BRANCH 12 13 ATOM 13 C LIG 1 5.802 -1.855 -1.574 0.00 0.00 +0.115 C ATOM 14 BR LIG 1 6.170 -3.769 -1.674 0.00 0.00 -0.077 Br ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 2 11 TORSDOF 4 ENDMDL MODEL 2168 REMARK Name = DCSD002414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.132 -2.559 4.771 0.00 0.00 +0.013 C ATOM 2 C LIG 1 1.032 -2.137 5.536 0.00 0.00 +0.059 C ATOM 3 CL LIG 1 1.790 -3.302 6.559 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 1.500 -0.877 5.470 0.00 0.00 +0.032 C ATOM 5 C LIG 1 0.806 0.146 4.625 0.00 0.00 +0.099 C ATOM 6 N LIG 1 1.717 1.112 3.959 0.00 0.00 -0.231 NA ATOM 7 C LIG 1 1.309 1.127 2.728 0.00 0.00 +0.123 C ATOM 8 N LIG 1 0.212 0.066 2.414 0.00 0.00 -0.317 N ATOM 9 C LIG 1 0.056 -0.570 3.517 0.00 0.00 +0.079 C ATOM 10 C LIG 1 -0.643 -1.831 3.765 0.00 0.00 +0.020 C ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -0.277 -0.157 1.047 0.00 0.00 +0.089 C ATOM 12 C LIG 1 0.244 -1.501 0.545 0.00 0.00 +0.041 C ATOM 13 C LIG 1 -0.381 -1.849 -0.807 0.00 0.00 +0.091 C ATOM 14 N LIG 1 -1.843 -1.836 -0.742 0.00 0.00 -0.218 NA ATOM 15 H LIG 1 -2.155 -2.546 -0.079 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -2.351 -0.529 -0.321 0.00 0.00 +0.091 C ATOM 17 C LIG 1 -1.803 -0.130 1.050 0.00 0.00 +0.041 C ENDBRANCH 8 11 BRANCH 7 18 ATOM 18 C LIG 1 1.877 2.010 1.673 0.00 0.00 +0.096 C BRANCH 18 19 ATOM 19 C LIG 1 3.018 1.347 0.909 0.00 0.00 +0.150 C BRANCH 19 20 ATOM 20 O LIG 1 4.080 1.046 1.804 0.00 0.00 -0.351 OA ATOM 21 C LIG 1 5.170 0.431 1.131 0.00 0.00 +0.174 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 7 18 TORSDOF 4 ENDMDL MODEL 2169 REMARK Name = DCSD002415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.913 -1.043 3.269 0.00 0.00 +0.144 C ATOM 2 N LIG 1 0.212 0.066 2.414 0.00 0.00 -0.313 N ATOM 3 C LIG 1 -0.023 1.007 3.256 0.00 0.00 +0.079 C ATOM 4 C LIG 1 0.676 0.708 4.569 0.00 0.00 +0.100 C ATOM 5 C LIG 1 -0.252 1.043 5.695 0.00 0.00 +0.032 C ATOM 6 C LIG 1 -1.229 1.953 5.527 0.00 0.00 +0.059 C ATOM 7 CL LIG 1 -2.259 2.389 6.841 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 -1.441 2.615 4.249 0.00 0.00 +0.013 C ATOM 9 C LIG 1 -0.880 2.185 3.107 0.00 0.00 +0.020 C ATOM 10 N LIG 1 1.074 -0.720 4.516 0.00 0.00 -0.227 NA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -0.277 -0.157 1.047 0.00 0.00 +0.090 C ATOM 12 C LIG 1 -1.784 0.080 1.012 0.00 0.00 +0.041 C ATOM 13 C LIG 1 -2.304 0.024 -0.425 0.00 0.00 +0.091 C ATOM 14 N LIG 1 -1.597 0.971 -1.288 0.00 0.00 -0.218 NA ATOM 15 H LIG 1 -1.760 1.920 -0.950 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -0.157 0.709 -1.308 0.00 0.00 +0.091 C ATOM 17 C LIG 1 0.446 0.791 0.095 0.00 0.00 +0.041 C ENDBRANCH 2 11 BRANCH 1 22 ATOM 18 C LIG 1 1.000 -4.746 2.660 0.00 0.00 +0.003 A ATOM 19 C LIG 1 1.940 -4.830 1.632 0.00 0.00 +0.037 A ATOM 20 C LIG 1 2.542 -3.671 1.142 0.00 0.00 +0.139 A ATOM 21 C LIG 1 2.205 -2.429 1.679 0.00 0.00 +0.040 A ATOM 22 C LIG 1 1.265 -2.345 2.707 0.00 0.00 +0.037 A ATOM 23 C LIG 1 0.663 -3.503 3.197 0.00 0.00 +0.003 A BRANCH 20 24 ATOM 24 O LIG 1 3.459 -3.753 0.139 0.00 0.00 -0.471 OA ATOM 25 C LIG 1 4.035 -2.529 -0.315 0.00 0.00 +0.253 C ENDBRANCH 20 24 ENDBRANCH 1 22 TORSDOF 3 ENDMDL MODEL 2170 REMARK Name = DCSD002416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.945 -5.771 -0.516 0.00 0.00 +0.104 A ATOM 2 N LIG 1 1.900 -6.709 0.497 0.00 0.00 -0.220 NA ATOM 3 C LIG 1 2.129 -6.108 1.643 0.00 0.00 +0.200 A ATOM 4 S LIG 1 2.405 -4.415 1.577 0.00 0.00 -0.051 S ATOM 5 C LIG 1 2.207 -4.475 -0.126 0.00 0.00 +0.045 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 2.157 -6.739 2.847 0.00 0.00 -0.100 N ATOM 7 H LIG 1 2.293 -6.223 3.723 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 1.951 -7.740 2.935 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 2.328 -3.228 -0.953 0.00 0.00 +0.107 C BRANCH 9 10 ATOM 10 N LIG 1 1.146 -2.374 -0.832 0.00 0.00 -0.269 NA ATOM 11 C LIG 1 0.035 -2.919 -1.626 0.00 0.00 +0.072 C ATOM 12 C LIG 1 -1.235 -2.066 -1.464 0.00 0.00 +0.016 C ATOM 13 C LIG 1 -2.377 -2.628 -2.309 0.00 0.00 +0.001 C ATOM 14 C LIG 1 -0.955 -0.606 -1.835 0.00 0.00 +0.003 C ATOM 15 C LIG 1 0.253 -0.081 -1.065 0.00 0.00 +0.017 C ATOM 16 C LIG 1 1.464 -0.998 -1.237 0.00 0.00 +0.072 C ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 3 ENDMDL MODEL 2171 REMARK Name = DCSD002417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.006 1.119 -4.427 0.00 0.00 +0.057 A ATOM 2 S LIG 1 -0.763 2.811 -4.561 0.00 0.00 -0.048 S ATOM 3 C LIG 1 -0.959 2.680 -6.260 0.00 0.00 +0.201 A ATOM 4 N LIG 1 -1.190 1.475 -6.732 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 -1.216 0.581 -5.679 0.00 0.00 +0.108 A ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.037 A ATOM 8 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.091 S ATOM 9 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.008 A ATOM 10 C LIG 1 -1.832 -2.208 -0.453 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.003 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 N LIG 1 -0.870 3.799 -7.028 0.00 0.00 -0.100 N ATOM 13 H LIG 1 -0.641 4.713 -6.622 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -0.933 3.757 -8.051 0.00 0.00 +0.000 HD ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 2172 REMARK Name = DCSD002418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.074 -2.244 -0.113 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.041 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 1.774 -1.111 4.120 0.00 0.00 +0.054 A ATOM 9 S LIG 1 1.786 -2.614 4.946 0.00 0.00 -0.048 S ATOM 10 C LIG 1 1.740 -1.767 6.437 0.00 0.00 +0.201 A ATOM 11 N LIG 1 1.718 -0.455 6.365 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 1.738 -0.080 5.036 0.00 0.00 +0.107 A BRANCH 10 13 ATOM 13 N LIG 1 1.728 -2.470 7.601 0.00 0.00 -0.100 N ATOM 14 H LIG 1 1.794 -3.494 7.612 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 1.748 -2.003 8.513 0.00 0.00 +0.000 HD ENDBRANCH 10 13 ENDBRANCH 5 8 BRANCH 6 16 ATOM 16 O LIG 1 -0.303 0.084 2.587 0.00 0.00 -0.471 OA ATOM 17 C LIG 1 -1.422 -0.759 2.851 0.00 0.00 +0.253 C ENDBRANCH 6 16 TORSDOF 3 ENDMDL MODEL 2173 REMARK Name = DCSD002419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.054 -1.253 0.164 0.00 0.00 +0.248 C ATOM 2 O LIG 1 1.793 -2.233 0.072 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 0.532 -0.593 -0.943 0.00 0.00 -0.145 N ATOM 4 H LIG 1 0.784 -0.981 -1.848 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.293 0.530 -0.974 0.00 0.00 +0.247 C ATOM 6 O LIG 1 -0.713 1.008 -2.027 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -0.577 1.158 0.383 0.00 0.00 +0.079 C ATOM 8 C LIG 1 -1.878 1.955 0.357 0.00 0.00 +0.010 C ATOM 9 C LIG 1 -0.624 0.080 1.462 0.00 0.00 +0.019 C ATOM 10 C LIG 1 0.706 -0.653 1.505 0.00 0.00 +0.088 C ENDROOT TORSDOF 0 ENDMDL MODEL 2174 REMARK Name = DCSD002420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.046 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.229 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.178 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.047 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.038 A ATOM 6 BR LIG 1 -0.698 0.294 2.867 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 3.968 -2.188 -0.061 0.00 0.00 -0.283 OA ATOM 9 H LIG 1 3.845 -2.090 -1.019 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 3 10 ATOM 10 O LIG 1 3.884 -2.230 2.716 0.00 0.00 -0.468 OA ATOM 11 C LIG 1 3.765 -2.210 4.137 0.00 0.00 +0.253 C ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 2175 REMARK Name = DCSD002421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.040 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.139 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.040 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.973 -2.192 -0.049 0.00 0.00 -0.468 OA BRANCH 7 8 ATOM 8 C LIG 1 3.681 -3.261 -0.948 0.00 0.00 +0.268 C ATOM 9 C LIG 1 4.388 -4.504 -0.442 0.00 0.00 +0.060 C BRANCH 8 10 ATOM 10 C LIG 1 4.089 -2.801 -2.354 0.00 0.00 +0.404 C ATOM 11 O LIG 1 3.129 -2.717 -3.175 0.00 0.00 -0.242 OA ATOM 12 O LIG 1 5.316 -2.570 -2.536 0.00 0.00 -0.242 OA ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 13 ATOM 13 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.468 OA BRANCH 13 14 ATOM 14 C LIG 1 -1.061 -0.783 3.451 0.00 0.00 +0.268 C ATOM 15 C LIG 1 -2.476 -0.822 2.905 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 16 C LIG 1 -0.927 -0.262 4.888 0.00 0.00 +0.404 C ATOM 17 O LIG 1 -0.366 -1.069 5.685 0.00 0.00 -0.242 OA ATOM 18 O LIG 1 -1.390 0.890 5.113 0.00 0.00 -0.242 OA ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 6 ENDMDL MODEL 2176 REMARK Name = DCSD002422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.177 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.229 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.044 -2.231 -0.094 0.00 0.00 +0.004 C ATOM 8 C LIG 1 5.256 -2.487 0.442 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 6.308 -3.093 -0.399 0.00 0.00 +0.234 C ATOM 10 O LIG 1 7.424 -3.345 0.041 0.00 0.00 -0.283 OA ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 4 11 ATOM 11 O LIG 1 1.769 -1.104 4.037 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 2.866 -1.731 4.699 0.00 0.00 +0.253 C ENDBRANCH 4 11 BRANCH 5 13 ATOM 13 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.283 OA ATOM 14 H LIG 1 -0.923 0.446 1.958 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 2177 REMARK Name = DCSD002423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.071 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.047 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.142 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.069 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.011 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.372 0.120 2.638 0.00 0.00 +0.176 C ATOM 8 O LIG 1 -0.812 -0.244 3.729 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 -1.050 1.276 1.964 0.00 0.00 +0.077 C ENDBRANCH 4 7 BRANCH 1 10 ATOM 10 C LIG 1 4.026 -2.218 -0.082 0.00 0.00 +0.101 C ATOM 11 N LIG 1 4.923 -2.695 -0.643 0.00 0.00 -0.191 NA ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 O LIG 1 1.776 -1.109 4.038 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 2.378 -0.012 4.721 0.00 0.00 +0.253 C ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2178 REMARK Name = DCSD002424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.324 -1.265 2.167 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.020 A ATOM 3 C LIG 1 -0.908 -1.314 2.157 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -0.924 -2.325 3.118 0.00 0.00 +0.191 A ATOM 5 C LIG 1 -2.140 -2.806 3.603 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -3.340 -2.276 3.128 0.00 0.00 -0.002 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 8 C LIG 1 -0.670 0.754 0.183 0.00 0.00 +0.004 C ATOM 9 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 2 7 BRANCH 5 11 ATOM 11 C LIG 1 -2.177 -3.886 4.633 0.00 0.00 +0.022 C ATOM 12 C LIG 1 -1.508 -5.236 4.212 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -1.444 -3.448 5.938 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -3.644 -4.251 5.016 0.00 0.00 +0.004 C ENDBRANCH 5 11 BRANCH 4 15 ATOM 15 O LIG 1 0.256 -2.832 3.570 0.00 0.00 -0.287 OA ATOM 16 H LIG 1 1.001 -2.391 3.132 0.00 0.00 +0.000 HD ENDBRANCH 4 15 TORSDOF 3 ENDMDL MODEL 2179 REMARK Name = DCSD002425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.026 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.042 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.177 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.229 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.045 -2.231 -0.094 0.00 0.00 +0.145 C ATOM 8 N LIG 1 5.274 -1.832 0.067 0.00 0.00 -0.028 NA BRANCH 8 9 ATOM 9 O LIG 1 5.303 -0.782 0.988 0.00 0.00 -0.143 OA ATOM 10 H LIG 1 6.253 -0.578 1.022 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 4 11 ATOM 11 O LIG 1 1.768 -1.108 4.037 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 2.866 -1.735 4.697 0.00 0.00 +0.253 C ENDBRANCH 4 11 BRANCH 5 13 ATOM 13 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.283 OA ATOM 14 H LIG 1 -0.923 0.446 1.959 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 2180 REMARK Name = DCSD002426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.732 2.688 -1.437 0.00 0.00 +0.129 C ATOM 2 C LIG 1 0.017 2.885 -0.097 0.00 0.00 +0.021 C ATOM 3 C LIG 1 -1.121 1.865 -0.098 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -0.519 0.620 -0.737 0.00 0.00 +0.044 C ATOM 5 C LIG 1 0.494 1.220 -1.669 0.00 0.00 +0.072 C ATOM 6 N LIG 1 1.104 0.519 -2.564 0.00 0.00 -0.156 NA ATOM 7 H LIG 1 1.747 1.124 -3.085 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.128 3.488 -2.508 0.00 0.00 +0.078 C ATOM 9 N LIG 1 -0.350 4.121 -3.355 0.00 0.00 -0.196 NA ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 2181 REMARK Name = DCSD002427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 -0.644 0.264 2.832 0.00 0.00 +0.000 P ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 3.056 -0.372 1.200 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.924 -1.629 0.611 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.711 -2.314 0.694 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.631 -1.742 1.366 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.976 0.201 1.872 0.00 0.00 +0.000 A BRANCH 4 8 ATOM 8 S LIG 1 1.548 -3.889 -0.044 0.00 0.00 +0.000 S ATOM 9 O LIG 1 0.561 -4.575 0.803 0.00 0.00 +0.000 OA ATOM 10 O LIG 1 2.889 -4.496 0.005 0.00 0.00 +0.000 OA ATOM 11 O LIG 1 1.085 -3.590 -1.407 0.00 0.00 -1.000 OA ENDBRANCH 4 8 ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 C LIG 1 -1.339 -1.079 3.858 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.508 -2.090 4.341 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.040 -3.115 5.123 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.402 -3.129 5.423 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -3.233 -2.118 4.940 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -2.701 -1.093 4.157 0.00 0.00 +0.000 A BRANCH 14 18 ATOM 18 S LIG 1 -0.003 -4.382 5.729 0.00 0.00 +0.000 S ATOM 19 O LIG 1 1.049 -4.496 4.708 0.00 0.00 +0.000 OA ATOM 20 O LIG 1 -0.852 -5.580 5.835 0.00 0.00 +0.000 OA ATOM 21 O LIG 1 0.457 -3.868 7.028 0.00 0.00 -1.000 OA ENDBRANCH 14 18 ENDBRANCH 1 12 BRANCH 1 22 ATOM 22 C LIG 1 0.101 1.310 4.132 0.00 0.00 +0.000 A ATOM 23 C LIG 1 0.919 0.737 5.106 0.00 0.00 +0.000 A ATOM 24 C LIG 1 1.488 1.536 6.098 0.00 0.00 +0.000 A ATOM 25 C LIG 1 1.238 2.908 6.116 0.00 0.00 +0.000 A ATOM 26 C LIG 1 0.420 3.481 5.142 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -0.148 2.682 4.150 0.00 0.00 +0.000 A BRANCH 24 28 ATOM 28 S LIG 1 2.512 0.821 7.318 0.00 0.00 +0.000 S ATOM 29 O LIG 1 1.983 -0.544 7.468 0.00 0.00 +0.000 OA ATOM 30 O LIG 1 2.343 1.652 8.521 0.00 0.00 +0.000 OA ATOM 31 O LIG 1 3.859 0.896 6.733 0.00 0.00 -1.000 OA ENDBRANCH 24 28 ENDBRANCH 1 22 TORSDOF 6 ENDMDL MODEL 2182 REMARK Name = DCSD002428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.261 -0.174 -0.585 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -2.140 -1.363 -1.003 0.00 0.00 +0.015 C ATOM 3 C LIG 1 -0.839 -0.291 0.897 0.00 0.00 +0.085 C ATOM 4 C LIG 1 0.623 0.221 0.956 0.00 0.00 +0.195 C ATOM 5 N LIG 1 1.063 -0.121 -0.439 0.00 0.00 -0.181 N ATOM 6 C LIG 1 0.657 1.734 1.199 0.00 0.00 +0.078 C ATOM 7 C LIG 1 1.376 -0.563 2.033 0.00 0.00 +0.078 C ATOM 8 C LIG 1 0.084 -0.325 -1.249 0.00 0.00 +0.265 C ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -3.293 3.508 -1.562 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -3.504 2.902 -0.323 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -2.848 1.713 -0.008 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -1.980 1.129 -0.931 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -1.769 1.735 -2.169 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -2.425 2.925 -2.485 0.00 0.00 -0.000 A ENDBRANCH 1 12 BRANCH 5 15 ATOM 15 C LIG 1 2.417 -0.246 -0.878 0.00 0.00 +0.217 A ATOM 16 C LIG 1 3.069 -1.476 -0.786 0.00 0.00 +0.041 A ATOM 17 C LIG 1 4.391 -1.599 -1.214 0.00 0.00 +0.002 A ATOM 18 C LIG 1 5.062 -0.491 -1.733 0.00 0.00 -0.000 A ATOM 19 C LIG 1 4.410 0.739 -1.824 0.00 0.00 +0.002 A ATOM 20 C LIG 1 3.088 0.861 -1.397 0.00 0.00 +0.041 A BRANCH 16 21 ATOM 21 C LIG 1 2.389 -2.689 -0.235 0.00 0.00 +0.028 C ATOM 22 C LIG 1 2.271 -3.817 -1.276 0.00 0.00 +0.005 C ATOM 23 C LIG 1 3.075 -3.217 1.037 0.00 0.00 +0.005 C ENDBRANCH 16 21 BRANCH 20 24 ATOM 24 C LIG 1 2.428 2.199 -1.512 0.00 0.00 +0.028 C ATOM 25 C LIG 1 3.127 3.271 -0.657 0.00 0.00 +0.005 C ATOM 26 C LIG 1 2.324 2.675 -2.971 0.00 0.00 +0.005 C ENDBRANCH 20 24 ENDBRANCH 5 15 TORSDOF 4 ENDMDL MODEL 2183 REMARK Name = DCSD002429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.926 -2.354 0.035 0.00 0.00 +0.041 A ATOM 2 C LIG 1 0.556 -2.193 0.023 0.00 0.00 +0.102 A ATOM 3 N LIG 1 1.218 -1.073 0.005 0.00 0.00 -0.225 NA ATOM 4 C LIG 1 0.444 0.060 -0.004 0.00 0.00 +0.172 A ATOM 5 N LIG 1 -0.957 0.020 0.006 0.00 0.00 -0.210 N ATOM 6 N LIG 1 -1.561 1.292 -0.006 0.00 0.00 -0.162 NA ATOM 7 C LIG 1 -0.465 2.001 -0.021 0.00 0.00 +0.130 A ATOM 8 C LIG 1 0.846 1.325 -0.021 0.00 0.00 +0.091 A ATOM 9 BR LIG 1 2.469 2.131 -0.041 0.00 0.00 -0.044 Br ATOM 10 C LIG 1 -1.622 -1.209 0.025 0.00 0.00 +0.104 A ENDROOT TORSDOF 0 ENDMDL MODEL 2184 REMARK Name = DCSD002430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.575 -0.385 1.383 0.00 0.00 +0.138 C ATOM 2 N LIG 1 -0.136 0.018 0.029 0.00 0.00 -0.189 N ATOM 3 C LIG 1 -0.701 1.215 -0.484 0.00 0.00 +0.411 C ATOM 4 O LIG 1 -1.562 1.877 0.095 0.00 0.00 -0.226 OA ATOM 5 C LIG 1 0.850 -0.731 -0.643 0.00 0.00 +0.264 C ATOM 6 O LIG 1 1.433 -0.381 -1.672 0.00 0.00 -0.272 OA ATOM 7 C LIG 1 1.156 -2.104 -0.059 0.00 0.00 +0.228 C ATOM 8 O LIG 1 0.895 -2.279 1.312 0.00 0.00 -0.342 OA ATOM 9 C LIG 1 -0.434 -1.885 1.619 0.00 0.00 +0.168 C ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 1.377 1.877 4.497 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.086 1.507 3.354 0.00 0.00 -0.000 A ATOM 12 C LIG 1 1.455 0.776 2.348 0.00 0.00 -0.003 A ATOM 13 C LIG 1 0.115 0.415 2.484 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -0.595 0.785 3.627 0.00 0.00 -0.003 A ATOM 15 C LIG 1 0.036 1.516 4.633 0.00 0.00 -0.000 A ENDBRANCH 1 13 BRANCH 3 16 ATOM 16 O LIG 1 -0.188 1.570 -1.704 0.00 0.00 -0.442 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.711 2.771 -2.284 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -2.214 2.595 -2.494 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -0.003 2.980 -3.622 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -0.425 3.934 -1.337 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 3 ENDMDL MODEL 2185 REMARK Name = DCSD002431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.442 -1.360 -0.595 0.00 0.00 +0.120 C ATOM 2 N LIG 1 -0.035 -0.119 0.090 0.00 0.00 -0.193 N ATOM 3 C LIG 1 0.703 -0.268 1.291 0.00 0.00 +0.411 C ATOM 4 O LIG 1 0.925 -1.347 1.838 0.00 0.00 -0.226 OA ATOM 5 C LIG 1 -0.284 1.122 -0.529 0.00 0.00 +0.264 C ATOM 6 O LIG 1 0.225 2.196 -0.202 0.00 0.00 -0.272 OA ATOM 7 C LIG 1 -1.322 1.107 -1.647 0.00 0.00 +0.228 C ATOM 8 O LIG 1 -1.551 -0.116 -2.304 0.00 0.00 -0.343 OA ATOM 9 C LIG 1 -1.741 -1.161 -1.362 0.00 0.00 +0.163 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 0.683 -1.839 -1.520 0.00 0.00 +0.049 C BRANCH 10 14 ATOM 11 C LIG 1 0.325 -6.029 -2.376 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.300 -5.093 -3.200 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -0.183 -3.731 -2.921 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.558 -3.305 -1.819 0.00 0.00 -0.020 A ATOM 15 C LIG 1 1.183 -4.242 -0.996 0.00 0.00 -0.004 A ATOM 16 C LIG 1 1.067 -5.604 -1.274 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 BRANCH 3 17 ATOM 17 O LIG 1 1.153 0.925 1.792 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 1.909 0.856 3.007 0.00 0.00 +0.138 C ATOM 19 C LIG 1 1.026 0.247 4.095 0.00 0.00 +0.044 C ATOM 20 C LIG 1 2.314 2.281 3.379 0.00 0.00 +0.044 C ATOM 21 C LIG 1 3.146 -0.007 2.761 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 4 ENDMDL MODEL 2186 REMARK Name = DCSD002432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.284 1.122 -0.529 0.00 0.00 +0.264 C ATOM 2 O LIG 1 0.225 2.196 -0.202 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 -0.035 -0.119 0.090 0.00 0.00 -0.193 N ATOM 4 C LIG 1 -0.442 -1.360 -0.595 0.00 0.00 +0.115 C ATOM 5 C LIG 1 -1.741 -1.161 -1.362 0.00 0.00 +0.163 C ATOM 6 O LIG 1 -1.551 -0.116 -2.304 0.00 0.00 -0.343 OA ATOM 7 C LIG 1 0.703 -0.268 1.291 0.00 0.00 +0.411 C ATOM 8 O LIG 1 0.925 -1.347 1.838 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 -1.322 1.107 -1.647 0.00 0.00 +0.228 C ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 0.683 -1.839 -1.520 0.00 0.00 +0.021 C ATOM 11 C LIG 1 0.293 -3.150 -2.194 0.00 0.00 +0.002 C ATOM 12 C LIG 1 1.983 -1.997 -0.738 0.00 0.00 +0.002 C ENDBRANCH 4 10 BRANCH 7 13 ATOM 13 O LIG 1 1.153 0.925 1.792 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 1.909 0.856 3.007 0.00 0.00 +0.138 C ATOM 15 C LIG 1 1.026 0.247 4.095 0.00 0.00 +0.044 C ATOM 16 C LIG 1 2.314 2.281 3.379 0.00 0.00 +0.044 C ATOM 17 C LIG 1 3.146 -0.007 2.761 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 7 13 TORSDOF 3 ENDMDL MODEL 2187 REMARK Name = DCSD002433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.004 2.393 0.816 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -3.326 1.037 0.865 0.00 0.00 -0.004 A ATOM 3 C LIG 1 -2.298 0.114 0.767 0.00 0.00 -0.022 A ATOM 4 C LIG 1 -2.406 -1.382 0.810 0.00 0.00 +0.058 C ATOM 5 C LIG 1 -1.051 -1.784 0.202 0.00 0.00 +0.143 C ATOM 6 O LIG 1 -1.206 -1.784 -1.219 0.00 0.00 -0.344 OA ATOM 7 C LIG 1 0.017 -2.042 -1.861 0.00 0.00 +0.228 C ATOM 8 C LIG 1 1.083 -1.006 -1.571 0.00 0.00 +0.264 C ATOM 9 O LIG 1 1.857 -0.663 -2.466 0.00 0.00 -0.272 OA ATOM 10 N LIG 1 1.132 -0.566 -0.237 0.00 0.00 -0.189 N ATOM 11 C LIG 1 2.281 0.026 0.347 0.00 0.00 +0.411 C ATOM 12 O LIG 1 2.342 0.417 1.512 0.00 0.00 -0.226 OA ATOM 13 C LIG 1 -0.051 -0.691 0.621 0.00 0.00 +0.135 C ATOM 14 C LIG 1 -0.961 0.519 0.635 0.00 0.00 -0.005 A ATOM 15 C LIG 1 -0.637 1.866 0.597 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -1.669 2.805 0.682 0.00 0.00 -0.000 A ENDROOT BRANCH 11 17 ATOM 17 O LIG 1 3.338 0.111 -0.521 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 4.540 0.687 0.003 0.00 0.00 +0.138 C ATOM 19 C LIG 1 4.241 2.118 0.446 0.00 0.00 +0.044 C ATOM 20 C LIG 1 5.580 0.678 -1.116 0.00 0.00 +0.044 C ATOM 21 C LIG 1 5.012 -0.161 1.183 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 11 17 TORSDOF 2 ENDMDL MODEL 2188 REMARK Name = DCSD002435 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.727 1.412 1.922 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -6.035 2.005 0.698 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -5.027 2.596 -0.064 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.712 2.596 0.399 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -3.403 2.003 1.623 0.00 0.00 -0.022 A ATOM 6 C LIG 1 -4.411 1.412 2.385 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -7.407 2.006 0.214 0.00 0.00 +0.265 C ATOM 8 O LIG 1 -8.206 1.126 0.580 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 -7.775 3.045 -0.648 0.00 0.00 -0.197 N ATOM 10 H LIG 1 -7.102 3.773 -0.865 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -9.105 3.197 -1.193 0.00 0.00 +0.142 C BRANCH 11 12 ATOM 12 C LIG 1 -9.262 2.475 -2.500 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -9.965 1.276 -2.555 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -10.082 0.649 -3.785 0.00 0.00 +0.099 A ATOM 15 N LIG 1 -9.555 1.130 -4.933 0.00 0.00 -0.242 NA ATOM 16 C LIG 1 -8.879 2.297 -4.841 0.00 0.00 +0.099 A ATOM 17 C LIG 1 -8.706 3.002 -3.660 0.00 0.00 +0.018 A ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 18 ATOM 18 C LIG 1 -1.982 2.003 2.124 0.00 0.00 +0.028 C BRANCH 18 19 ATOM 19 C LIG 1 -1.217 0.776 1.662 0.00 0.00 +0.026 C ATOM 20 C LIG 1 -1.092 0.680 0.143 0.00 0.00 +0.097 C ATOM 21 N LIG 1 0.149 -0.055 -0.082 0.00 0.00 -0.245 N ATOM 22 C LIG 1 0.914 -0.216 1.155 0.00 0.00 +0.112 C ATOM 23 C LIG 1 0.607 -0.482 -1.319 0.00 0.00 +0.405 C ATOM 24 O LIG 1 1.654 -1.100 -1.496 0.00 0.00 -0.226 OA ATOM 25 C LIG 1 0.245 0.766 2.121 0.00 0.00 +0.025 C BRANCH 22 26 ATOM 26 C LIG 1 0.861 -1.655 1.662 0.00 0.00 +0.202 C BRANCH 26 27 ATOM 27 O LIG 1 1.853 -2.406 0.986 0.00 0.00 -0.219 OA ATOM 28 H LIG 1 1.802 -3.317 1.323 0.00 0.00 +0.000 HD ENDBRANCH 26 27 ENDBRANCH 22 26 BRANCH 23 29 ATOM 29 O LIG 1 -0.248 -0.129 -2.330 0.00 0.00 -0.442 OA BRANCH 29 30 ATOM 30 C LIG 1 0.144 -0.525 -3.649 0.00 0.00 +0.138 C ATOM 31 C LIG 1 1.485 0.131 -3.976 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -0.938 -0.046 -4.614 0.00 0.00 +0.044 C ATOM 33 C LIG 1 0.260 -2.048 -3.685 0.00 0.00 +0.044 C ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 18 19 ENDBRANCH 5 18 TORSDOF 9 ENDMDL MODEL 2189 REMARK Name = DCSD002436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.217 0.776 1.662 0.00 0.00 +0.026 C ATOM 2 C LIG 1 -1.092 0.680 0.143 0.00 0.00 +0.097 C ATOM 3 N LIG 1 0.149 -0.055 -0.082 0.00 0.00 -0.245 N ATOM 4 C LIG 1 0.914 -0.216 1.155 0.00 0.00 +0.112 C ATOM 5 C LIG 1 0.607 -0.482 -1.319 0.00 0.00 +0.405 C ATOM 6 O LIG 1 1.654 -1.100 -1.496 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 0.245 0.766 2.121 0.00 0.00 +0.025 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.982 2.003 2.124 0.00 0.00 +0.028 C BRANCH 8 13 ATOM 9 C LIG 1 -5.549 1.926 0.828 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -6.233 1.408 1.928 0.00 0.00 +0.080 A ATOM 11 C LIG 1 -5.537 1.084 3.092 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -4.157 1.278 3.157 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -3.473 1.796 2.057 0.00 0.00 -0.022 A ATOM 14 C LIG 1 -4.169 2.120 0.892 0.00 0.00 -0.004 A BRANCH 10 15 ATOM 15 C LIG 1 -7.689 1.205 1.859 0.00 0.00 +0.388 C ATOM 16 O LIG 1 -8.307 1.512 0.773 0.00 0.00 -0.241 OA ATOM 17 O LIG 1 -8.296 0.725 2.889 0.00 0.00 -0.241 OA ENDBRANCH 10 15 ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 4 18 ATOM 18 C LIG 1 0.861 -1.655 1.662 0.00 0.00 +0.202 C BRANCH 18 19 ATOM 19 O LIG 1 1.853 -2.406 0.986 0.00 0.00 -0.219 OA ATOM 20 H LIG 1 1.802 -3.317 1.323 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 4 18 BRANCH 5 21 ATOM 21 O LIG 1 -0.248 -0.129 -2.330 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 0.144 -0.525 -3.649 0.00 0.00 +0.138 C ATOM 23 C LIG 1 1.485 0.131 -3.976 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -0.938 -0.046 -4.614 0.00 0.00 +0.044 C ATOM 25 C LIG 1 0.260 -2.048 -3.685 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 5 21 TORSDOF 7 ENDMDL MODEL 2190 REMARK Name = DCSD002437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.643 1.849 -5.170 0.00 0.00 +0.208 A ATOM 2 O LIG 1 1.781 2.300 -6.123 0.00 0.00 -0.418 OA ATOM 3 C LIG 1 0.608 2.446 -5.448 0.00 0.00 +0.330 A ATOM 4 N LIG 1 0.647 2.133 -4.173 0.00 0.00 -0.185 NA ATOM 5 C LIG 1 1.951 1.748 -3.988 0.00 0.00 +0.199 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 -0.438 2.893 -6.181 0.00 0.00 -0.068 N ATOM 7 H LIG 1 -0.361 3.064 -7.193 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -1.381 2.994 -5.781 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 2.487 1.297 -2.679 0.00 0.00 +0.362 C ATOM 10 O LIG 1 3.647 0.954 -2.513 0.00 0.00 -0.243 OA BRANCH 9 11 ATOM 11 O LIG 1 1.517 1.324 -1.723 0.00 0.00 -0.444 OA BRANCH 11 12 ATOM 12 C LIG 1 1.910 0.913 -0.422 0.00 0.00 +0.209 C ATOM 13 C LIG 1 0.717 1.005 0.506 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 5 9 TORSDOF 4 ENDMDL MODEL 2191 REMARK Name = DCSD002438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 1.755 -1.101 4.166 0.00 0.00 +0.217 C ENDROOT BRANCH 1 5 ATOM 2 C UNK 1 1.883 -1.035 -0.113 0.00 0.00 +0.000 A ATOM 3 C UNK 1 1.437 0.085 0.590 0.00 0.00 -0.000 A ATOM 4 C UNK 1 1.396 0.063 1.984 0.00 0.00 -0.000 A ATOM 5 C UNK 1 1.800 -1.079 2.676 0.00 0.00 +0.024 A ATOM 6 C UNK 1 2.245 -2.199 1.974 0.00 0.00 -0.000 A ATOM 7 C UNK 1 2.287 -2.177 0.580 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C UNK 1 0.330 -1.587 4.509 0.00 0.00 +0.024 A ATOM 9 C UNK 1 -0.522 -0.775 5.258 0.00 0.00 -0.000 A ATOM 10 C UNK 1 -1.809 -1.214 5.569 0.00 0.00 -0.000 A ATOM 11 C UNK 1 -2.244 -2.465 5.130 0.00 0.00 +0.000 A ATOM 12 C UNK 1 -1.393 -3.276 4.381 0.00 0.00 -0.000 A ATOM 13 C UNK 1 -0.105 -2.838 4.071 0.00 0.00 -0.000 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C UNK 1 2.774 -1.971 4.959 0.00 0.00 +0.024 A ATOM 15 C UNK 1 2.418 -2.509 6.196 0.00 0.00 -0.000 A ATOM 16 C UNK 1 3.331 -3.288 6.907 0.00 0.00 -0.000 A ATOM 17 C UNK 1 4.600 -3.528 6.381 0.00 0.00 +0.000 A ATOM 18 C UNK 1 4.957 -2.990 5.145 0.00 0.00 -0.000 A ATOM 19 C UNK 1 4.044 -2.211 4.434 0.00 0.00 -0.000 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 O UNK 1 1.993 0.232 4.695 0.00 0.00 -0.372 OA BRANCH 20 21 ATOM 21 N UNK 1 2.994 0.800 3.913 0.00 0.00 -0.078 NA ATOM 22 C UNK 1 3.213 1.987 4.376 0.00 0.00 +0.166 C BRANCH 22 23 ATOM 23 C UNK 1 4.215 2.842 3.764 0.00 0.00 +0.133 A ATOM 24 S UNK 1 4.506 4.418 4.376 0.00 0.00 -0.064 S ATOM 25 C UNK 1 5.704 4.639 3.169 0.00 0.00 +0.063 A ATOM 26 C UNK 1 5.793 3.504 2.392 0.00 0.00 +0.168 A ATOM 27 N UNK 1 4.940 2.472 2.732 0.00 0.00 -0.230 NA BRANCH 26 28 ATOM 28 C UNK 1 6.774 3.383 1.221 0.00 0.00 +0.406 C ATOM 29 O UNK 1 7.506 4.385 0.999 0.00 0.00 -0.239 OA ATOM 30 O UNK 1 6.759 2.294 0.589 0.00 0.00 -0.239 OA ENDBRANCH 26 28 ENDBRANCH 22 23 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 7 ENDMDL MODEL 2192 REMARK Name = DCSD002439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.075 -2.243 -0.111 0.00 0.00 +0.073 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.023 -2.440 1.304 0.00 0.00 -0.002 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.016 A ATOM 4 C LIG 1 2.739 -0.248 0.584 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.660 0.325 1.256 0.00 0.00 +0.029 A ATOM 6 C LIG 1 0.762 -0.484 1.952 0.00 0.00 +0.140 A ATOM 7 F LIG 1 -0.276 0.066 2.595 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.944 -1.867 1.976 0.00 0.00 +0.029 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 C LIG 1 5.223 -2.641 0.794 0.00 0.00 +0.072 A ATOM 10 N LIG 1 5.114 -3.813 1.517 0.00 0.00 -0.226 NA ATOM 11 C LIG 1 6.203 -3.972 2.235 0.00 0.00 +0.200 A ATOM 12 S LIG 1 7.400 -2.751 2.091 0.00 0.00 -0.048 S ATOM 13 C LIG 1 6.391 -1.929 0.973 0.00 0.00 +0.053 A BRANCH 11 14 ATOM 14 N LIG 1 6.426 -5.027 3.064 0.00 0.00 -0.100 N ATOM 15 H LIG 1 7.271 -5.088 3.643 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 5.717 -5.753 3.215 0.00 0.00 +0.000 HD ENDBRANCH 11 14 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 2193 REMARK Name = DCSD002440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.873 1.279 1.506 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -0.148 0.479 0.964 0.00 0.00 +0.022 A ATOM 3 C LIG 1 -1.349 0.294 1.653 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -1.490 0.923 2.873 0.00 0.00 +0.176 A ATOM 5 O LIG 1 -2.583 0.860 3.683 0.00 0.00 -0.435 OA ATOM 6 C LIG 1 -2.159 1.692 4.782 0.00 0.00 +0.429 C ATOM 7 O LIG 1 -0.833 2.233 4.612 0.00 0.00 -0.435 OA ATOM 8 C LIG 1 -0.491 1.707 3.404 0.00 0.00 +0.176 A ATOM 9 C LIG 1 0.704 1.905 2.744 0.00 0.00 +0.040 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 0.055 -0.179 -0.360 0.00 0.00 +0.276 C BRANCH 10 11 ATOM 11 C LIG 1 -0.084 -1.700 -0.209 0.00 0.00 +0.399 C ATOM 12 O LIG 1 0.302 -2.155 0.907 0.00 0.00 -0.242 OA ATOM 13 O LIG 1 -0.566 -2.319 -1.200 0.00 0.00 -0.242 OA ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 O LIG 1 -0.904 0.282 -1.317 0.00 0.00 -0.206 OA ATOM 15 H LIG 1 -1.774 0.056 -0.959 0.00 0.00 +0.000 HD ENDBRANCH 10 14 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 2194 REMARK Name = DCSD002441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.663 2.119 -3.356 0.00 0.00 -0.001 A ATOM 2 C LIG 1 0.621 2.169 -1.962 0.00 0.00 -0.019 A ATOM 3 C LIG 1 1.646 2.798 -1.256 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.713 3.377 -1.942 0.00 0.00 +0.172 A ATOM 5 C LIG 1 2.755 3.327 -3.335 0.00 0.00 +0.172 A ATOM 6 C LIG 1 1.730 2.698 -4.042 0.00 0.00 +0.040 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 3.792 3.889 -4.018 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 3.651 5.255 -4.401 0.00 0.00 +0.253 C ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 C LIG 1 -0.536 1.544 -1.219 0.00 0.00 +0.027 C BRANCH 9 10 ATOM 10 C LIG 1 -1.732 2.505 -0.971 0.00 0.00 +0.016 C BRANCH 10 11 ATOM 11 C LIG 1 -1.450 3.506 0.194 0.00 0.00 +0.001 C ATOM 12 C LIG 1 -1.596 2.892 1.589 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.329 4.760 0.090 0.00 0.00 +0.000 C ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 -3.015 1.692 -0.735 0.00 0.00 +0.068 C ATOM 15 BR LIG 1 -3.841 1.172 -2.429 0.00 0.00 -0.081 Br ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 O LIG 1 3.708 3.988 -1.241 0.00 0.00 -0.472 OA BRANCH 16 17 ATOM 17 C LIG 1 3.337 5.089 -0.414 0.00 0.00 +0.208 C BRANCH 17 18 ATOM 18 C LIG 1 4.499 6.066 -0.344 0.00 0.00 +0.079 C BRANCH 18 19 ATOM 19 C LIG 1 4.184 7.265 0.537 0.00 0.00 +0.146 C BRANCH 19 20 ATOM 20 O LIG 1 5.306 8.136 0.584 0.00 0.00 -0.351 OA ATOM 21 C LIG 1 5.043 9.283 1.382 0.00 0.00 +0.174 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 10 ENDMDL MODEL 2195 REMARK Name = DCSD002442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.001 A ATOM 2 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.008 A ATOM 3 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.053 A ATOM 4 BR LIG 1 3.263 -0.230 -3.781 0.00 0.00 -0.047 Br ATOM 5 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.096 A ATOM 6 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.201 A ATOM 8 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.048 S ATOM 9 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.008 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -0.198 -3.948 -5.916 0.00 0.00 -0.100 N ATOM 12 H LIG 1 -1.030 -4.532 -6.052 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.475 -3.927 -6.689 0.00 0.00 +0.000 HD ENDBRANCH 7 11 TORSDOF 1 ENDMDL MODEL 2196 REMARK Name = DCSD002443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.261 1.034 0.826 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -1.357 1.980 -0.255 0.00 0.00 +0.292 C ATOM 3 C LIG 1 -0.652 1.917 -1.395 0.00 0.00 +0.077 C ATOM 4 C LIG 1 0.342 0.814 -1.667 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.386 -0.125 -0.505 0.00 0.00 +0.079 A ATOM 6 N LIG 1 1.134 -1.165 -0.431 0.00 0.00 -0.313 N ATOM 7 C LIG 1 2.111 -1.799 -1.296 0.00 0.00 +0.132 C ATOM 8 C LIG 1 0.748 -1.740 0.996 0.00 0.00 +0.120 A ATOM 9 N LIG 1 -0.151 -1.022 1.608 0.00 0.00 -0.231 NA ATOM 10 C LIG 1 -0.419 0.002 0.724 0.00 0.00 +0.104 A ENDROOT BRANCH 2 11 ATOM 11 N LIG 1 -2.254 3.078 -0.146 0.00 0.00 +0.081 N ATOM 12 O LIG 1 -3.147 3.167 -0.999 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 -2.075 3.865 0.794 0.00 0.00 -0.576 OA ENDBRANCH 2 11 BRANCH 8 14 ATOM 14 C LIG 1 1.370 -2.976 1.540 0.00 0.00 +0.065 C BRANCH 14 15 ATOM 15 C LIG 1 0.534 -4.209 1.207 0.00 0.00 +0.020 C BRANCH 15 16 ATOM 16 C LIG 1 1.163 -5.502 1.732 0.00 0.00 +0.110 C BRANCH 16 17 ATOM 17 C LIG 1 0.336 -6.717 1.376 0.00 0.00 +0.317 C ATOM 18 O LIG 1 -0.719 -6.696 0.758 0.00 0.00 -0.250 OA BRANCH 17 19 ATOM 19 O LIG 1 0.964 -7.833 1.853 0.00 0.00 -0.449 OA BRANCH 19 20 ATOM 20 C LIG 1 0.301 -9.073 1.587 0.00 0.00 +0.209 C ATOM 21 C LIG 1 1.118 -10.204 2.176 0.00 0.00 +0.051 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 TORSDOF 7 ENDMDL MODEL 2197 REMARK Name = DCSD002444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.967 -12.848 -5.473 0.00 0.00 +0.099 C ATOM 2 N LIG 1 4.300 -11.767 -6.109 0.00 0.00 -0.244 NA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 4.446 -14.654 -3.837 0.00 0.00 +0.005 A ATOM 4 C LIG 1 4.856 -13.493 -4.493 0.00 0.00 +0.019 A ATOM 5 C LIG 1 6.108 -12.943 -4.220 0.00 0.00 +0.005 A ATOM 6 C LIG 1 6.951 -13.554 -3.290 0.00 0.00 +0.038 A ATOM 7 C LIG 1 6.541 -14.714 -2.635 0.00 0.00 +0.149 A ATOM 8 C LIG 1 5.289 -15.265 -2.908 0.00 0.00 +0.038 A BRANCH 7 9 ATOM 9 O LIG 1 7.363 -15.310 -1.728 0.00 0.00 -0.421 OA BRANCH 9 10 ATOM 10 C LIG 1 7.199 -14.857 -0.417 0.00 0.00 +0.346 C ATOM 11 O LIG 1 6.398 -14.009 -0.052 0.00 0.00 -0.244 OA BRANCH 10 12 ATOM 12 C LIG 1 8.127 -15.551 0.512 0.00 0.00 +0.077 A ATOM 13 C LIG 1 8.112 -15.245 1.873 0.00 0.00 +0.021 A ATOM 14 C LIG 1 8.984 -15.897 2.744 0.00 0.00 +0.092 A ATOM 15 CL LIG 1 8.944 -15.499 4.422 0.00 0.00 -0.079 Cl ATOM 16 C LIG 1 9.872 -16.855 2.255 0.00 0.00 +0.149 A ATOM 17 C LIG 1 9.888 -17.161 0.894 0.00 0.00 +0.038 A ATOM 18 C LIG 1 9.015 -16.509 0.023 0.00 0.00 +0.010 A BRANCH 16 19 ATOM 19 O LIG 1 10.736 -17.508 3.083 0.00 0.00 -0.475 OA BRANCH 19 20 ATOM 20 C LIG 1 10.621 -18.928 3.149 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 11.069 -19.394 4.527 0.00 0.00 +0.047 C BRANCH 21 22 ATOM 22 C LIG 1 10.956 -20.910 4.674 0.00 0.00 +0.004 C BRANCH 22 23 ATOM 23 C LIG 1 11.368 -21.364 6.076 0.00 0.00 +0.000 C BRANCH 23 24 ATOM 24 C LIG 1 11.297 -22.881 6.271 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 C LIG 1 11.778 -23.340 7.648 0.00 0.00 +0.000 C ATOM 26 C LIG 1 11.755 -24.857 7.765 0.00 0.00 +0.000 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 2 27 ATOM 27 C LIG 1 3.357 -11.266 -7.012 0.00 0.00 +0.085 A ATOM 28 C LIG 1 2.400 -10.347 -6.582 0.00 0.00 +0.060 A ATOM 29 C LIG 1 1.460 -9.846 -7.483 0.00 0.00 +0.184 A ATOM 30 C LIG 1 1.477 -10.264 -8.813 0.00 0.00 +0.173 A ATOM 31 C LIG 1 2.435 -11.183 -9.244 0.00 0.00 +0.042 A ATOM 32 C LIG 1 3.375 -11.684 -8.343 0.00 0.00 +0.022 A BRANCH 30 33 ATOM 33 O LIG 1 0.565 -9.783 -9.703 0.00 0.00 -0.468 OA ATOM 34 C LIG 1 0.916 -8.598 -10.416 0.00 0.00 +0.253 C ENDBRANCH 30 33 BRANCH 29 35 ATOM 35 O LIG 1 0.506 -8.925 -7.040 0.00 0.00 -0.418 OA BRANCH 35 36 ATOM 36 C LIG 1 -0.670 -9.505 -6.569 0.00 0.00 +0.346 C ATOM 37 O LIG 1 -0.884 -10.724 -6.523 0.00 0.00 -0.244 OA BRANCH 36 38 ATOM 38 C LIG 1 -1.611 -8.488 -6.127 0.00 0.00 +0.076 A ATOM 39 C LIG 1 -1.618 -7.233 -6.734 0.00 0.00 +0.010 A ATOM 40 C LIG 1 -2.522 -6.258 -6.310 0.00 0.00 +0.037 A ATOM 41 C LIG 1 -3.418 -6.539 -5.279 0.00 0.00 +0.139 A ATOM 42 C LIG 1 -3.411 -7.795 -4.672 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -2.508 -8.769 -5.096 0.00 0.00 +0.010 A BRANCH 41 44 ATOM 44 O LIG 1 -4.306 -5.581 -4.863 0.00 0.00 -0.475 OA BRANCH 44 45 ATOM 45 C LIG 1 -5.548 -6.038 -4.348 0.00 0.00 +0.205 C BRANCH 45 46 ATOM 46 C LIG 1 -6.611 -4.982 -4.617 0.00 0.00 +0.047 C BRANCH 46 47 ATOM 47 C LIG 1 -7.982 -5.417 -4.100 0.00 0.00 +0.004 C BRANCH 47 48 ATOM 48 C LIG 1 -9.050 -4.368 -4.413 0.00 0.00 +0.000 C BRANCH 48 49 ATOM 49 C LIG 1 -10.442 -4.743 -3.897 0.00 0.00 +0.000 C BRANCH 49 50 ATOM 50 C LIG 1 -11.495 -3.661 -4.144 0.00 0.00 +0.000 C ATOM 51 C LIG 1 -12.840 -4.051 -3.550 0.00 0.00 +0.000 C ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 2 27 TORSDOF 23 ENDMDL MODEL 2198 REMARK Name = DCSD002445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.922 0.892 0.992 0.00 0.00 +0.150 C ATOM 2 O LIG 1 1.714 1.447 1.748 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 -0.245 0.052 1.490 0.00 0.00 +0.060 C ATOM 4 C LIG 1 -0.067 -1.359 0.920 0.00 0.00 +0.038 C ATOM 5 C LIG 1 -0.021 -1.306 -0.620 0.00 0.00 +0.128 C ATOM 6 C LIG 1 -1.325 -0.680 -1.148 0.00 0.00 +0.030 C ATOM 7 C LIG 1 -1.489 0.744 -0.594 0.00 0.00 +0.003 C ATOM 8 C LIG 1 -0.286 1.605 -1.031 0.00 0.00 +0.007 C ATOM 9 C LIG 1 1.180 -0.444 -1.057 0.00 0.00 +0.038 C ATOM 10 C LIG 1 -1.531 0.690 0.947 0.00 0.00 +0.007 C ATOM 11 C LIG 1 1.023 0.985 -0.523 0.00 0.00 +0.060 C ENDROOT BRANCH 5 12 ATOM 12 O LIG 1 0.136 -2.617 -1.145 0.00 0.00 -0.226 OA ATOM 13 H LIG 1 -0.634 -3.131 -0.853 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 1 ENDMDL MODEL 2199 REMARK Name = DCSD002446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.639 1.741 1.879 0.00 0.00 +0.201 C ATOM 2 N LIG 1 -0.347 2.145 0.582 0.00 0.00 -0.203 NA ATOM 3 C LIG 1 -0.099 1.054 0.005 0.00 0.00 +0.185 C ATOM 4 N LIG 1 0.250 0.883 -1.301 0.00 0.00 -0.210 N ATOM 5 H LIG 1 0.329 1.696 -1.900 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 0.483 -0.415 -1.732 0.00 0.00 +0.142 C ATOM 7 N LIG 1 0.380 -1.472 -0.958 0.00 0.00 -0.218 NA ATOM 8 C LIG 1 0.020 -1.211 0.363 0.00 0.00 +0.160 C ATOM 9 CL LIG 1 -0.114 -2.596 1.395 0.00 0.00 -0.060 Cl ATOM 10 C LIG 1 0.867 -0.611 -3.174 0.00 0.00 +0.074 C ATOM 11 C LIG 1 -0.218 0.022 0.850 0.00 0.00 +0.147 C ATOM 12 N LIG 1 -0.575 0.460 2.093 0.00 0.00 -0.218 NA ENDROOT TORSDOF 0 ENDMDL MODEL 2200 REMARK Name = DCSD002447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 5.289 -1.821 0.498 0.00 0.00 -0.471 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 6.453 -2.267 -0.071 0.00 0.00 +0.140 A ATOM 3 C LIG 1 7.683 -1.894 0.472 0.00 0.00 +0.043 A ATOM 4 C LIG 1 8.867 -2.348 -0.107 0.00 0.00 +0.078 A ATOM 5 C LIG 1 8.823 -3.175 -1.230 0.00 0.00 +0.290 A ATOM 6 C LIG 1 7.593 -3.548 -1.773 0.00 0.00 +0.078 A ATOM 7 C LIG 1 6.408 -3.094 -1.193 0.00 0.00 +0.043 A BRANCH 5 8 ATOM 8 N LIG 1 10.029 -3.637 -1.819 0.00 0.00 +0.081 N ATOM 9 O LIG 1 11.124 -3.290 -1.314 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 9.967 -4.380 -2.828 0.00 0.00 -0.576 OA ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 4.075 -2.243 -0.112 0.00 0.00 +0.232 C BRANCH 11 13 ATOM 12 C LIG 1 2.338 -2.297 1.686 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.021 A ATOM 14 C LIG 1 2.423 -0.393 0.202 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.343 0.179 0.874 0.00 0.00 +0.011 A ATOM 16 C LIG 1 0.760 -0.487 1.952 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 -0.573 0.217 2.780 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 1.258 -1.726 2.358 0.00 0.00 +0.011 A ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 2201 REMARK Name = DCSD002448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.464 -0.800 2.724 0.00 0.00 -0.471 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.621 -0.374 3.323 0.00 0.00 +0.140 A ATOM 3 C LIG 1 -3.718 -1.231 3.409 0.00 0.00 +0.043 A ATOM 4 C LIG 1 -4.896 -0.798 4.018 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -4.976 0.492 4.542 0.00 0.00 +0.290 A ATOM 6 C LIG 1 -3.879 1.350 4.456 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -2.701 0.916 3.847 0.00 0.00 +0.043 A BRANCH 5 8 ATOM 8 N LIG 1 -6.175 0.933 5.162 0.00 0.00 +0.081 N ATOM 9 O LIG 1 -7.150 0.146 5.229 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 -6.226 2.098 5.627 0.00 0.00 -0.576 OA ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.232 C BRANCH 11 17 ATOM 12 C LIG 1 2.138 -0.666 -0.024 0.00 0.00 +0.001 A ATOM 13 C LIG 1 2.922 -1.631 0.609 0.00 0.00 +0.011 A ATOM 14 C LIG 1 2.627 -2.022 1.915 0.00 0.00 +0.058 A ATOM 15 CL LIG 1 3.595 -3.211 2.696 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 1.548 -1.449 2.588 0.00 0.00 +0.011 A ATOM 17 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.059 -0.093 0.649 0.00 0.00 -0.001 A ENDBRANCH 11 17 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 2202 REMARK Name = DCSD002450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 3.771 1.181 0.00 0.00 +0.430 C ATOM 2 O LIG 1 0.125 4.389 1.994 0.00 0.00 -0.224 OA ATOM 3 N LIG 1 0.628 2.453 0.808 0.00 0.00 -0.142 N ATOM 4 H LIG 1 1.265 2.061 0.121 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.352 1.646 1.305 0.00 0.00 +0.083 A ATOM 6 C LIG 1 -1.244 2.076 2.217 0.00 0.00 +0.079 A ATOM 7 C LIG 1 -2.306 1.166 2.742 0.00 0.00 +0.281 A ATOM 8 O LIG 1 -3.114 1.570 3.574 0.00 0.00 -0.265 OA ATOM 9 N LIG 1 -2.297 -0.118 2.226 0.00 0.00 -0.206 N ATOM 10 H LIG 1 -3.000 -0.774 2.552 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -1.386 -0.548 1.297 0.00 0.00 +0.103 A ATOM 12 C LIG 1 -0.437 0.273 0.832 0.00 0.00 +0.038 A ENDBRANCH 3 5 BRANCH 1 13 ATOM 13 O LIG 1 1.893 4.301 0.486 0.00 0.00 -0.409 OA BRANCH 13 17 ATOM 14 C LIG 1 2.686 8.308 1.410 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.815 7.992 0.368 0.00 0.00 +0.003 A ATOM 16 C LIG 1 1.550 6.658 0.061 0.00 0.00 +0.038 A ATOM 17 C LIG 1 2.157 5.639 0.795 0.00 0.00 +0.150 A ATOM 18 C LIG 1 3.029 5.955 1.838 0.00 0.00 +0.038 A ATOM 19 C LIG 1 3.293 7.290 2.145 0.00 0.00 +0.003 A ENDBRANCH 13 17 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 2203 REMARK Name = DCSD002451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.126 -2.484 -2.057 0.00 0.00 -0.269 NA ATOM 2 C LIG 1 1.415 -3.476 -1.012 0.00 0.00 +0.074 C ATOM 3 C LIG 1 2.013 -2.811 0.232 0.00 0.00 +0.039 C ATOM 4 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.102 C ATOM 5 C LIG 1 0.738 -0.731 -0.352 0.00 0.00 +0.039 C ATOM 6 C LIG 1 0.183 -1.465 -1.576 0.00 0.00 +0.074 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.170 N ATOM 8 H LIG 1 -0.440 -3.107 1.064 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.693 -1.633 2.483 0.00 0.00 +0.421 C ATOM 10 O LIG 1 -0.354 -0.583 3.019 0.00 0.00 -0.225 OA BRANCH 9 11 ATOM 11 O LIG 1 -1.768 -2.386 2.863 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 -2.527 -1.878 3.967 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -1.612 -1.794 5.188 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -3.675 -2.852 4.222 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -3.065 -0.498 3.593 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 16 ATOM 16 C LIG 1 0.605 -3.139 -3.256 0.00 0.00 +0.099 C BRANCH 16 18 ATOM 17 C LIG 1 -0.142 -1.391 -4.893 0.00 0.00 -0.002 A ATOM 18 C LIG 1 0.825 -2.311 -4.489 0.00 0.00 -0.006 A ATOM 19 C LIG 1 1.995 -2.464 -5.232 0.00 0.00 -0.002 A ATOM 20 C LIG 1 2.199 -1.696 -6.378 0.00 0.00 +0.011 A ATOM 21 C LIG 1 1.232 -0.776 -6.782 0.00 0.00 +0.058 A ATOM 22 CL LIG 1 1.483 0.172 -8.196 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 0.062 -0.623 -6.039 0.00 0.00 +0.011 A ENDBRANCH 16 18 ENDBRANCH 1 16 TORSDOF 5 ENDMDL MODEL 2204 REMARK Name = DCSD002452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.675 -2.292 6.008 0.00 0.00 +0.140 A ATOM 2 C LIG 1 3.509 -3.268 6.555 0.00 0.00 +0.043 A ATOM 3 C LIG 1 3.557 -3.449 7.937 0.00 0.00 +0.078 A ATOM 4 C LIG 1 2.771 -2.655 8.772 0.00 0.00 +0.290 A ATOM 5 C LIG 1 1.937 -1.680 8.225 0.00 0.00 +0.078 A ATOM 6 C LIG 1 1.889 -1.499 6.843 0.00 0.00 +0.043 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.820 -2.840 10.179 0.00 0.00 +0.081 N ATOM 8 O LIG 1 3.577 -3.722 10.650 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 2.105 -2.115 10.912 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 1 10 ATOM 10 O LIG 1 2.628 -2.114 4.650 0.00 0.00 -0.471 OA BRANCH 10 11 ATOM 11 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.232 C BRANCH 11 15 ATOM 12 C LIG 1 1.883 -1.037 -0.113 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.957 -1.847 0.546 0.00 0.00 -0.000 A ATOM 14 C LIG 1 0.915 -1.867 1.940 0.00 0.00 -0.001 A ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 16 C LIG 1 2.726 -0.269 2.018 0.00 0.00 -0.001 A ATOM 17 C LIG 1 2.767 -0.248 0.623 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2205 REMARK Name = DCSD002453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.158 -2.316 6.550 0.00 0.00 +0.060 A ATOM 2 C LIG 1 2.259 -2.643 7.324 0.00 0.00 +0.175 A ATOM 3 N LIG 1 2.353 -2.395 8.650 0.00 0.00 -0.226 NA ATOM 4 C LIG 1 1.289 -1.790 9.224 0.00 0.00 +0.101 A ATOM 5 C LIG 1 0.142 -1.423 8.539 0.00 0.00 +0.021 A ATOM 6 C LIG 1 0.083 -1.694 7.177 0.00 0.00 +0.011 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 3.367 -3.277 6.709 0.00 0.00 -0.107 N ATOM 8 H LIG 1 4.138 -3.554 7.277 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.310 -3.515 5.743 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 1 10 ATOM 10 S LIG 1 1.050 -2.646 4.819 0.00 0.00 -0.106 S BRANCH 10 11 ATOM 11 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.088 C BRANCH 11 15 ATOM 12 C LIG 1 1.882 -1.036 -0.113 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.904 -0.310 0.568 0.00 0.00 -0.000 A ATOM 14 C LIG 1 0.863 -0.332 1.962 0.00 0.00 -0.003 A ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.011 A ATOM 16 C LIG 1 2.778 -1.804 1.996 0.00 0.00 -0.003 A ATOM 17 C LIG 1 2.819 -1.783 0.602 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2206 REMARK Name = DCSD002454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.284 C ATOM 2 O LIG 1 3.864 -3.130 -0.933 0.00 0.00 -0.267 OA ATOM 3 N LIG 1 5.316 -1.744 0.222 0.00 0.00 -0.084 N ATOM 4 H LIG 1 5.485 -0.984 0.872 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 1.661 -1.600 -0.007 0.00 0.00 +0.008 A ATOM 6 C LIG 1 2.920 -1.618 0.594 0.00 0.00 +0.057 A ATOM 7 C LIG 1 3.098 -1.049 1.855 0.00 0.00 +0.008 A ATOM 8 C LIG 1 2.018 -0.463 2.515 0.00 0.00 +0.038 A ATOM 9 C LIG 1 0.759 -0.446 1.914 0.00 0.00 +0.148 A ATOM 10 C LIG 1 0.581 -1.014 0.653 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 -0.294 0.126 2.559 0.00 0.00 -0.424 OA BRANCH 11 12 ATOM 12 C LIG 1 -0.462 1.493 2.284 0.00 0.00 +0.322 C ATOM 13 O LIG 1 0.243 2.165 1.543 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 -1.644 2.028 3.037 0.00 0.00 +0.122 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 N LIG 1 6.423 -2.265 -0.404 0.00 0.00 -0.084 N ATOM 16 H LIG 1 6.732 -1.785 -1.242 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 7.059 -3.351 0.168 0.00 0.00 +0.284 C ATOM 18 O LIG 1 6.711 -3.901 1.210 0.00 0.00 -0.267 OA BRANCH 17 19 ATOM 19 C LIG 1 8.259 -3.848 -0.554 0.00 0.00 +0.057 A ATOM 20 C LIG 1 8.375 -3.656 -1.931 0.00 0.00 +0.008 A ATOM 21 C LIG 1 9.501 -4.122 -2.608 0.00 0.00 +0.038 A ATOM 22 C LIG 1 10.512 -4.781 -1.909 0.00 0.00 +0.148 A ATOM 23 C LIG 1 10.397 -4.974 -0.532 0.00 0.00 +0.038 A ATOM 24 C LIG 1 9.270 -4.507 0.145 0.00 0.00 +0.008 A BRANCH 22 25 ATOM 25 O LIG 1 11.611 -5.236 -2.570 0.00 0.00 -0.424 OA BRANCH 25 26 ATOM 26 C LIG 1 12.663 -4.308 -2.643 0.00 0.00 +0.322 C ATOM 27 O LIG 1 12.652 -3.177 -2.176 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 13.822 -4.902 -3.387 0.00 0.00 +0.122 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 17 19 ENDBRANCH 3 15 TORSDOF 7 ENDMDL MODEL 2207 REMARK Name = DCSD002455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.471 -1.753 -2.126 0.00 0.00 +0.020 A ATOM 2 C LIG 1 3.374 -1.659 -3.186 0.00 0.00 +0.075 A ATOM 3 CL LIG 1 3.237 -0.321 -4.269 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 4.355 -2.636 -3.354 0.00 0.00 +0.103 A ATOM 5 C LIG 1 4.434 -3.706 -2.463 0.00 0.00 +0.056 A ATOM 6 C LIG 1 3.532 -3.800 -1.403 0.00 0.00 +0.144 A ATOM 7 C LIG 1 2.550 -2.823 -1.235 0.00 0.00 +0.090 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 1.579 -2.905 -0.114 0.00 0.00 +0.268 C ATOM 9 O LIG 1 0.853 -3.891 -0.019 0.00 0.00 -0.268 OA ATOM 10 N LIG 1 1.576 -1.839 0.789 0.00 0.00 -0.202 N ATOM 11 H LIG 1 2.262 -1.088 0.665 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 0.720 -1.784 1.927 0.00 0.00 +0.116 C BRANCH 12 13 ATOM 13 C LIG 1 1.411 -2.427 3.126 0.00 0.00 +0.025 C ATOM 14 C LIG 1 0.491 -2.435 4.354 0.00 0.00 +0.021 C ATOM 15 C LIG 1 1.218 -2.976 5.585 0.00 0.00 +0.089 C ATOM 16 N LIG 1 2.444 -2.227 5.867 0.00 0.00 -0.218 NA ATOM 17 H LIG 1 2.903 -2.628 6.684 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 3.361 -2.275 4.726 0.00 0.00 +0.089 C ATOM 19 C LIG 1 2.723 -1.705 3.459 0.00 0.00 +0.021 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 8 BRANCH 4 20 ATOM 20 N LIG 1 5.282 -2.570 -4.419 0.00 0.00 -0.127 N ATOM 21 H LIG 1 5.260 -1.782 -5.032 0.00 0.00 +0.000 HD ATOM 22 H LIG 1 5.999 -3.262 -4.481 0.00 0.00 +0.000 HD ENDBRANCH 4 20 BRANCH 6 23 ATOM 23 O LIG 1 3.624 -4.854 -0.545 0.00 0.00 -0.471 OA ATOM 24 C LIG 1 4.460 -4.686 0.599 0.00 0.00 +0.253 C ENDBRANCH 6 23 TORSDOF 5 ENDMDL MODEL 2208 REMARK Name = DCSD002456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.766 2.405 1.636 0.00 0.00 +0.009 A ATOM 2 C LIG 1 0.708 3.035 2.296 0.00 0.00 +0.074 A ATOM 3 C LIG 1 0.951 4.191 3.174 0.00 0.00 +0.201 A ATOM 4 O LIG 1 2.071 4.646 3.364 0.00 0.00 -0.286 OA ATOM 5 C LIG 1 -0.239 4.778 3.819 0.00 0.00 +0.075 A ATOM 6 C LIG 1 -1.448 4.247 3.583 0.00 0.00 +0.126 A ATOM 7 O LIG 1 -1.675 3.159 2.755 0.00 0.00 -0.457 OA ATOM 8 C LIG 1 -2.694 4.793 4.205 0.00 0.00 +0.073 C ATOM 9 C LIG 1 -0.599 2.578 2.132 0.00 0.00 +0.151 A ATOM 10 C LIG 1 -0.856 1.484 1.305 0.00 0.00 +0.080 A ATOM 11 C LIG 1 0.198 0.852 0.644 0.00 0.00 +0.199 A ATOM 12 C LIG 1 1.505 1.311 0.809 0.00 0.00 +0.042 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 -0.050 -0.216 -0.163 0.00 0.00 -0.286 OA ATOM 14 H LIG 1 0.777 -0.544 -0.549 0.00 0.00 +0.000 HD ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 2209 REMARK Name = DCSD002458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.704 -1.288 1.573 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.794 -2.600 2.050 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -0.240 -3.668 1.328 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -0.299 -5.074 1.776 0.00 0.00 +0.215 A ATOM 5 C LIG 1 0.225 -6.030 1.000 0.00 0.00 +0.144 A ATOM 6 N LIG 1 0.831 -5.756 -0.195 0.00 0.00 -0.203 N ATOM 7 H LIG 1 1.205 -6.540 -0.722 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.970 -4.481 -0.718 0.00 0.00 +0.279 A ATOM 9 O LIG 1 1.525 -4.248 -1.787 0.00 0.00 -0.265 OA ATOM 10 C LIG 1 0.393 -3.378 0.101 0.00 0.00 +0.061 A ATOM 11 C LIG 1 0.483 -2.063 -0.375 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -0.066 -1.020 0.366 0.00 0.00 +0.000 A ENDROOT BRANCH 4 13 ATOM 13 O LIG 1 -0.909 -5.324 2.982 0.00 0.00 -0.285 OA ATOM 14 H LIG 1 -0.891 -6.268 3.174 0.00 0.00 +0.000 HD ENDBRANCH 4 13 TORSDOF 1 ENDMDL MODEL 2210 REMARK Name = DCSD002459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.638 -0.310 0.824 0.00 0.00 +0.001 A ATOM 2 C LIG 1 0.072 -0.534 2.083 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.940 -0.931 3.100 0.00 0.00 +0.101 A ATOM 4 N LIG 1 0.736 -1.230 4.423 0.00 0.00 -0.220 N ATOM 5 H LIG 1 -0.151 -1.205 4.909 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.945 -1.563 4.967 0.00 0.00 +0.244 A ATOM 7 N LIG 1 2.915 -1.500 4.084 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 2.308 -1.107 2.913 0.00 0.00 +0.097 A ATOM 9 C LIG 1 2.860 -0.878 1.641 0.00 0.00 -0.003 A ATOM 10 C LIG 1 4.317 -1.045 1.356 0.00 0.00 +0.033 C ATOM 11 C LIG 1 2.007 -0.479 0.605 0.00 0.00 -0.003 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 2.146 -1.964 6.432 0.00 0.00 +0.423 C ATOM 13 O LIG 1 3.325 -2.244 6.778 0.00 0.00 -0.237 OA ATOM 14 O LIG 1 1.115 -1.978 7.156 0.00 0.00 -0.237 OA ENDBRANCH 6 12 TORSDOF 1 ENDMDL MODEL 2211 REMARK Name = DCSD002460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -6.029 -6.960 0.005 0.00 0.00 +0.120 C ENDROOT BRANCH 1 4 ATOM 2 N UNK A 1 -8.273 -7.558 -0.625 0.00 0.00 -0.196 N ATOM 3 H UNK A 1 -7.866 -8.482 -0.741 0.00 0.00 +0.000 HD ATOM 4 C UNK A 1 -7.463 -6.506 -0.225 0.00 0.00 +0.244 C ATOM 5 O UNK A 1 -7.836 -5.348 -0.059 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C UNK A 1 -9.684 -7.412 -0.900 0.00 0.00 +0.135 C BRANCH 6 10 ATOM 7 C UNK A 1 -10.281 -4.548 -4.120 0.00 0.00 +0.000 A ATOM 8 C UNK A 1 -9.105 -5.296 -4.061 0.00 0.00 -0.000 A ATOM 9 C UNK A 1 -8.915 -6.215 -3.028 0.00 0.00 -0.002 A ATOM 10 C UNK A 1 -9.899 -6.385 -2.055 0.00 0.00 +0.003 A ATOM 11 C UNK A 1 -11.074 -5.636 -2.114 0.00 0.00 -0.002 A ATOM 12 C UNK A 1 -11.265 -4.718 -3.146 0.00 0.00 -0.000 A ENDBRANCH 6 10 BRANCH 6 13 ATOM 13 C UNK A 1 -10.286 -6.957 0.467 0.00 0.00 +0.003 A ATOM 14 C UNK A 1 -10.743 -7.908 1.379 0.00 0.00 -0.002 A ATOM 15 C UNK A 1 -11.280 -7.502 2.600 0.00 0.00 -0.000 A ATOM 16 C UNK A 1 -11.361 -6.144 2.909 0.00 0.00 +0.000 A ATOM 17 C UNK A 1 -10.903 -5.193 1.997 0.00 0.00 -0.000 A ATOM 18 C UNK A 1 -10.366 -5.599 0.776 0.00 0.00 -0.002 A ENDBRANCH 6 13 BRANCH 6 19 ATOM 19 C UNK A 1 -10.268 -8.762 -1.424 0.00 0.00 +0.003 A ATOM 20 C UNK A 1 -11.609 -9.075 -1.200 0.00 0.00 -0.002 A ATOM 21 C UNK A 1 -12.131 -10.281 -1.668 0.00 0.00 -0.000 A ATOM 22 C UNK A 1 -11.312 -11.174 -2.360 0.00 0.00 +0.000 A ATOM 23 C UNK A 1 -9.972 -10.861 -2.584 0.00 0.00 -0.000 A ATOM 24 C UNK A 1 -9.450 -9.655 -2.116 0.00 0.00 -0.002 A ENDBRANCH 6 19 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 C UNK A 1 -5.018 -6.265 -0.908 0.00 0.00 +0.210 C BRANCH 25 26 ATOM 26 N UNK A 1 -5.274 -6.629 -2.283 0.00 0.00 -0.158 N ATOM 27 H UNK A 1 -5.880 -6.027 -2.832 0.00 0.00 +0.000 HD ATOM 28 C UNK A 0 -4.743 -7.747 -2.890 0.00 0.00 +0.422 C ATOM 29 O UNK A 0 -3.999 -8.566 -2.360 0.00 0.00 -0.225 OA BRANCH 28 30 ATOM 30 O UNK A 0 -5.166 -7.826 -4.195 0.00 0.00 -0.433 OA BRANCH 30 31 ATOM 31 C UNK A 0 -4.696 -8.932 -4.944 0.00 0.00 +0.219 C BRANCH 31 32 ATOM 32 C UNK A 0 -5.268 -8.844 -6.353 0.00 0.00 +0.088 C ATOM 33 C UNK A 0 -6.787 -8.738 -6.364 0.00 0.00 -0.015 A ATOM 34 C UNK A 0 -7.193 -7.554 -7.020 0.00 0.00 -0.004 A ATOM 35 C UNK A 0 -6.016 -6.833 -7.454 0.00 0.00 -0.004 A ATOM 36 C UNK A 0 -5.894 -5.631 -8.131 0.00 0.00 -0.000 A ATOM 37 C UNK A 0 -4.610 -5.164 -8.428 0.00 0.00 +0.000 A ATOM 38 C UNK A 0 -3.471 -5.895 -8.051 0.00 0.00 -0.000 A ATOM 39 C UNK A 0 -3.594 -7.106 -7.368 0.00 0.00 -0.004 A ATOM 40 C UNK A 0 -8.538 -7.250 -7.158 0.00 0.00 -0.000 A ATOM 41 C UNK A 0 -9.477 -8.145 -6.636 0.00 0.00 +0.000 A ATOM 42 C UNK A 0 -9.069 -9.323 -5.989 0.00 0.00 -0.000 A ATOM 43 C UNK A 0 -7.714 -9.630 -5.850 0.00 0.00 -0.004 A ATOM 44 C UNK A 0 -4.868 -7.563 -7.071 0.00 0.00 -0.015 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 45 ATOM 45 C UNK A 1 -4.975 -4.731 -0.780 0.00 0.00 +0.385 C ATOM 46 O UNK A 1 -4.677 -4.126 -1.851 0.00 0.00 -0.244 OA ATOM 47 O UNK A 1 -5.243 -4.253 0.357 0.00 0.00 -0.244 OA ENDBRANCH 25 45 ENDBRANCH 1 25 TORSDOF 11 ENDMDL MODEL 2212 REMARK Name = DCSD002461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C UNK A 0 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 3 C UNK A 0 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 4 C UNK A 0 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 5 C UNK A 0 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 6 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C UNK A 0 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 8 C UNK A 0 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 9 C UNK A 0 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 11 C UNK A 0 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 12 C UNK A 0 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O UNK A 0 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N ASP A 1 -3.170 -6.118 -1.307 0.00 0.00 -0.158 N ATOM 19 H ASP A 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA ASP A 1 -3.958 -6.792 -2.313 0.00 0.00 +0.212 C BRANCH 20 21 ATOM 21 C ASP A 1 -5.471 -6.612 -2.088 0.00 0.00 +0.385 C ATOM 22 OXT ASP A 1 -5.829 -6.347 -0.906 0.00 0.00 -0.244 OA ATOM 23 O ASP A 1 -6.184 -6.727 -3.127 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB ASP A 1 -3.449 -6.449 -3.713 0.00 0.00 +0.147 C BRANCH 24 25 ATOM 25 CG ASP A 1 -3.583 -5.003 -4.213 0.00 0.00 +0.367 C ATOM 26 OD2 ASP A 1 -4.192 -4.236 -3.411 0.00 0.00 -0.246 OA ATOM 27 OD1 ASP A 1 -3.085 -4.745 -5.342 0.00 0.00 -0.246 OA ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 2213 REMARK Name = DCSD002462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -4.305 2.471 -8.099 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -5.268 2.997 -7.273 0.00 0.00 +0.422 C ATOM 3 O LIG 1 -5.030 3.755 -6.338 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 -6.517 2.550 -7.649 0.00 0.00 -0.158 N ATOM 5 H LIG 1 -6.581 1.921 -8.444 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA LIG 1 -7.739 2.925 -6.976 0.00 0.00 +0.212 C BRANCH 6 7 ATOM 7 C LIG 1 -8.886 3.029 -8.001 0.00 0.00 +0.385 C ATOM 8 OXT LIG 1 -8.508 3.263 -9.185 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 -10.055 2.866 -7.554 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 -7.995 1.964 -5.813 0.00 0.00 +0.143 C BRANCH 10 11 ATOM 11 C LIG 1 -8.278 0.548 -6.271 0.00 0.00 +0.320 C ATOM 12 O LIG 1 -9.379 0.111 -6.573 0.00 0.00 -0.250 OA BRANCH 11 13 ATOM 13 O LIG 1 -7.108 -0.158 -6.272 0.00 0.00 -0.443 OA BRANCH 13 14 ATOM 14 C LIG 1 -7.217 -1.529 -6.666 0.00 0.00 +0.235 C BRANCH 14 15 ATOM 15 C LIG 1 -5.861 -2.152 -6.613 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -5.550 -3.200 -5.842 0.00 0.00 -0.001 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -2.967 2.847 -7.828 0.00 0.00 +0.219 C BRANCH 17 22 ATOM 18 C LIG 1 -3.037 2.772 -12.959 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.030 1.502 -12.375 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -2.702 1.397 -11.033 0.00 0.00 -0.004 A ATOM 21 C LIG 1 -2.386 2.549 -10.277 0.00 0.00 -0.015 A ATOM 22 C LIG 1 -2.055 2.168 -8.841 0.00 0.00 +0.088 C ATOM 23 C LIG 1 -2.238 0.657 -8.877 0.00 0.00 -0.015 A ATOM 24 C LIG 1 -2.068 -0.253 -7.847 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -2.285 -1.605 -8.121 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -2.660 -2.027 -9.407 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.825 -1.105 -10.445 0.00 0.00 -0.000 A ATOM 28 C LIG 1 -2.387 3.809 -10.853 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -2.611 0.237 -10.174 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -2.717 3.914 -12.206 0.00 0.00 -0.000 A ENDBRANCH 17 22 ENDBRANCH 1 17 TORSDOF 10 ENDMDL MODEL 2214 REMARK Name = DCSD002463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.763 7.014 0.415 0.00 0.00 +0.422 C ATOM 2 O LIG 1 5.266 6.592 -0.624 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 5.806 6.341 1.619 0.00 0.00 -0.158 N ATOM 4 H LIG 1 6.248 6.801 2.409 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 6.363 8.243 0.537 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 6.391 9.048 -0.629 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 10.973 10.034 1.464 0.00 0.00 +0.000 A ATOM 8 C LIG 1 9.905 10.646 2.127 0.00 0.00 -0.000 A ATOM 9 C LIG 1 8.680 10.707 1.483 0.00 0.00 -0.004 A ATOM 10 C LIG 1 8.518 10.159 0.191 0.00 0.00 -0.015 A ATOM 11 C LIG 1 7.090 10.361 -0.297 0.00 0.00 +0.088 C ATOM 12 C LIG 1 6.462 11.077 0.889 0.00 0.00 -0.015 A ATOM 13 C LIG 1 5.159 11.529 1.028 0.00 0.00 -0.004 A ATOM 14 C LIG 1 4.810 12.176 2.216 0.00 0.00 -0.000 A ATOM 15 C LIG 1 5.756 12.365 3.236 0.00 0.00 +0.000 A ATOM 16 C LIG 1 7.071 11.912 3.090 0.00 0.00 -0.000 A ATOM 17 C LIG 1 9.575 9.556 -0.472 0.00 0.00 -0.004 A ATOM 18 C LIG 1 7.418 11.270 1.912 0.00 0.00 -0.004 A ATOM 19 C LIG 1 10.810 9.495 0.177 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 5.258 5.019 1.818 0.00 0.00 +0.212 C BRANCH 20 21 ATOM 21 C LIG 1 6.129 4.242 2.825 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 7.327 4.642 2.897 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 5.559 3.311 3.459 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 3.780 5.132 2.194 0.00 0.00 +0.143 C BRANCH 24 25 ATOM 25 C LIG 1 3.563 5.798 3.536 0.00 0.00 +0.319 C ATOM 26 O LIG 1 3.555 5.224 4.616 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 3.360 7.135 3.339 0.00 0.00 -0.452 OA BRANCH 27 28 ATOM 28 C LIG 1 3.121 7.898 4.517 0.00 0.00 +0.169 C ATOM 29 C LIG 1 2.196 9.070 4.189 0.00 0.00 +0.044 C ATOM 30 C LIG 1 1.988 9.976 5.399 0.00 0.00 +0.004 C ATOM 31 C LIG 1 3.318 10.451 5.981 0.00 0.00 +0.000 C ATOM 32 C LIG 1 4.243 9.281 6.307 0.00 0.00 +0.004 C ATOM 33 C LIG 1 4.451 8.376 5.097 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 2215 REMARK Name = DCSD002464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.158 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.212 C BRANCH 20 21 ATOM 21 C LIG 1 -6.092 -6.955 0.159 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -5.572 -8.093 -0.029 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -7.311 -6.636 0.232 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.519 -4.674 1.246 0.00 0.00 +0.143 C BRANCH 24 25 ATOM 25 C LIG 1 -5.850 -5.146 2.646 0.00 0.00 +0.319 C ATOM 26 O LIG 1 -6.941 -5.561 3.011 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -4.740 -5.013 3.431 0.00 0.00 -0.456 OA BRANCH 27 28 ATOM 28 C LIG 1 -4.903 -5.404 4.798 0.00 0.00 +0.136 C ATOM 29 C LIG 1 -5.985 -4.529 5.429 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -3.563 -5.191 5.500 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -5.302 -6.879 4.838 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 2216 REMARK Name = DCSD002465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.208 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -3.697 -7.183 1.883 0.00 0.00 +0.422 C ATOM 3 O LIG 1 -4.622 -7.582 2.583 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.158 N ATOM 5 H LIG 1 -2.968 -6.086 0.296 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O LIG 1 -2.381 -7.520 2.084 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.111 -8.383 3.175 0.00 0.00 +0.219 C BRANCH 7 12 ATOM 8 C LIG 1 1.888 -5.170 3.337 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.954 -6.103 2.299 0.00 0.00 -0.000 A ATOM 10 C LIG 1 1.106 -7.197 2.343 0.00 0.00 -0.004 A ATOM 11 C LIG 1 0.197 -7.360 3.412 0.00 0.00 -0.015 A ATOM 12 C LIG 1 -0.610 -8.638 3.234 0.00 0.00 +0.088 C ATOM 13 C LIG 1 -0.053 -9.169 1.921 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -0.404 -10.326 1.244 0.00 0.00 -0.004 A ATOM 15 C LIG 1 0.258 -10.616 0.050 0.00 0.00 -0.000 A ATOM 16 C LIG 1 1.255 -9.760 -0.446 0.00 0.00 +0.000 A ATOM 17 C LIG 1 1.610 -8.597 0.243 0.00 0.00 -0.000 A ATOM 18 C LIG 1 0.132 -6.440 4.447 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.953 -8.308 1.428 0.00 0.00 -0.004 A ATOM 20 C LIG 1 0.986 -5.337 4.401 0.00 0.00 -0.000 A ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 -5.304 -4.544 1.127 0.00 0.00 +0.342 C ATOM 22 O LIG 1 -4.430 -3.767 1.488 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 -6.676 -4.399 1.331 0.00 0.00 -0.418 OA BRANCH 23 24 ATOM 24 C LIG 1 -7.000 -3.256 2.065 0.00 0.00 +0.208 A ATOM 25 C LIG 1 -7.075 -3.318 3.456 0.00 0.00 +0.206 A ATOM 26 F LIG 1 -6.836 -4.472 4.095 0.00 0.00 -0.198 F ATOM 27 C LIG 1 -7.397 -2.176 4.189 0.00 0.00 +0.200 A ATOM 28 F LIG 1 -7.468 -2.235 5.526 0.00 0.00 -0.199 F ATOM 29 C LIG 1 -7.645 -0.972 3.530 0.00 0.00 +0.199 A ATOM 30 F LIG 1 -7.955 0.125 4.234 0.00 0.00 -0.199 F ATOM 31 C LIG 1 -7.571 -0.910 2.139 0.00 0.00 +0.200 A ATOM 32 F LIG 1 -7.810 0.246 1.506 0.00 0.00 -0.199 F ATOM 33 C LIG 1 -7.248 -2.052 1.406 0.00 0.00 +0.206 A ATOM 34 F LIG 1 -7.176 -1.985 0.070 0.00 0.00 -0.198 F ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 1 35 ATOM 35 C LIG 1 -5.021 -5.509 -1.167 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 C LIG 1 -4.704 -6.755 -1.957 0.00 0.00 +0.319 C ATOM 37 O LIG 1 -5.555 -7.482 -2.454 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.353 -6.914 -2.053 0.00 0.00 -0.456 OA BRANCH 38 39 ATOM 39 C LIG 1 -2.917 -8.046 -2.812 0.00 0.00 +0.136 C ATOM 40 C LIG 1 -3.455 -9.313 -2.148 0.00 0.00 +0.044 C ATOM 41 C LIG 1 -1.390 -8.043 -2.807 0.00 0.00 +0.044 C ATOM 42 C LIG 1 -3.451 -7.910 -4.237 0.00 0.00 +0.044 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 11 ENDMDL MODEL 2217 REMARK Name = DCSD002466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.330 -6.982 -0.029 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -1.921 -7.028 -1.185 0.00 0.00 -0.225 OA ATOM 3 N UNK A 1 -3.591 -7.348 0.394 0.00 0.00 -0.158 N ATOM 4 H UNK A 1 -3.808 -7.263 1.382 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 10 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 11 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 12 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 13 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 16 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 18 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C UNK A 1 -4.620 -7.845 -0.489 0.00 0.00 +0.212 C BRANCH 20 21 ATOM 21 C UNK A 1 -5.477 -8.950 0.163 0.00 0.00 +0.385 C ATOM 22 O UNK A 1 -4.935 -9.574 1.118 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 -6.641 -9.085 -0.314 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C UNK A 1 -5.393 -6.694 -1.141 0.00 0.00 +0.093 C BRANCH 24 25 ATOM 25 S UNK A 1 -6.474 -5.793 0.018 0.00 0.00 -0.115 S BRANCH 25 26 ATOM 26 C UNK A 1 -5.239 -4.699 0.755 0.00 0.00 +0.173 C BRANCH 26 27 ATOM 27 N UNK A 1 -5.850 -3.531 1.348 0.00 0.00 -0.193 N ATOM 28 H UNK A 1 -5.993 -2.707 0.772 0.00 0.00 +0.000 HD ATOM 29 C UNK A 1 -6.248 -3.496 2.673 0.00 0.00 +0.243 C ATOM 30 O UNK A 1 -6.136 -4.417 3.478 0.00 0.00 -0.273 OA ATOM 31 C UNK A 1 -6.854 -2.172 3.050 0.00 0.00 +0.097 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 2218 REMARK Name = DCSD002467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.158 N ATOM 4 H UNK A 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.578 -6.550 1.036 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 0 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 0 0.520 -10.481 3.373 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 0.124 -9.403 4.168 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 0.188 -8.129 3.628 0.00 0.00 -0.004 A ATOM 10 C UNK A 0 0.640 -7.930 2.304 0.00 0.00 -0.015 A ATOM 11 C UNK A 0 0.625 -6.449 1.954 0.00 0.00 +0.088 C ATOM 12 C UNK A 0 0.092 -5.837 3.242 0.00 0.00 -0.015 A ATOM 13 C UNK A 0 -0.137 -4.501 3.528 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 -0.624 -4.173 4.795 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 -0.869 -5.171 5.752 0.00 0.00 +0.000 A ATOM 16 C UNK A 0 -0.631 -6.518 5.461 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 1.039 -8.996 1.514 0.00 0.00 -0.004 A ATOM 18 C UNK A 0 -0.148 -6.844 4.204 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 0.975 -10.280 2.059 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.212 C BRANCH 20 21 ATOM 21 C UNK A 1 -6.125 -6.911 0.077 0.00 0.00 +0.385 C ATOM 22 O UNK A 1 -5.669 -8.071 -0.134 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 -7.329 -6.532 0.143 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C UNK A 1 -5.527 -4.629 1.185 0.00 0.00 +0.091 C BRANCH 24 25 ATOM 25 S UNK A 1 -6.071 -5.110 2.857 0.00 0.00 -0.133 S BRANCH 25 26 ATOM 26 C UNK A 1 -4.444 -5.209 3.635 0.00 0.00 +0.084 C BRANCH 26 27 ATOM 27 C UNK A 1 -4.526 -5.119 5.134 0.00 0.00 -0.011 A ATOM 28 C UNK A 1 -4.383 -6.269 5.910 0.00 0.00 -0.000 A ATOM 29 C UNK A 1 -4.458 -6.186 7.301 0.00 0.00 +0.037 A ATOM 30 C UNK A 1 -4.676 -4.953 7.915 0.00 0.00 +0.139 A ATOM 31 C UNK A 1 -4.818 -3.803 7.139 0.00 0.00 +0.037 A ATOM 32 C UNK A 1 -4.743 -3.886 5.749 0.00 0.00 -0.000 A BRANCH 30 33 ATOM 33 O UNK A 1 -4.748 -4.871 9.272 0.00 0.00 -0.471 OA ATOM 34 C UNK A 1 -4.594 -6.086 10.004 0.00 0.00 +0.253 C ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 10 ENDMDL MODEL 2219 REMARK Name = DCSD002468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C UNK A 0 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 3 C UNK A 0 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 4 C UNK A 0 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 5 C UNK A 0 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 6 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C UNK A 0 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 8 C UNK A 0 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 9 C UNK A 0 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 11 C UNK A 0 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 12 C UNK A 0 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 13 C UNK A 0 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O UNK A 0 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C UNK A 0 -1.988 -6.616 -0.799 0.00 0.00 +0.422 C ATOM 17 O UNK A 0 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N GLU A 1 -3.170 -6.118 -1.307 0.00 0.00 -0.159 N ATOM 19 H GLU A 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA GLU A 1 -3.958 -6.792 -2.313 0.00 0.00 +0.202 C BRANCH 20 21 ATOM 21 C GLU A 1 -4.620 -5.757 -3.240 0.00 0.00 +0.384 C ATOM 22 OXT GLU A 1 -4.218 -5.797 -4.439 0.00 0.00 -0.244 OA ATOM 23 O GLU A 1 -5.472 -4.991 -2.711 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 CB GLU A 1 -4.965 -7.756 -1.669 0.00 0.00 +0.045 C BRANCH 24 25 ATOM 25 CG GLU A 1 -5.716 -8.622 -2.682 0.00 0.00 +0.116 C BRANCH 25 26 ATOM 26 CD GLU A 1 -4.854 -9.485 -3.609 0.00 0.00 +0.365 C ATOM 27 OE2 GLU A 1 -3.812 -9.952 -3.066 0.00 0.00 -0.246 OA ATOM 28 OE1 GLU A 1 -5.282 -9.642 -4.786 0.00 0.00 -0.246 OA ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 2220 REMARK Name = DCSD002469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.550 1.036 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.246 0.907 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.653 2.164 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.252 -9.282 2.269 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.565 -8.508 1.129 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.041 1.507 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.426 -7.082 3.002 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.419 -6.031 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.138 -6.314 5.242 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.126 -7.629 5.659 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.687 4.746 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.118 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.407 3.418 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.541 -10.474 -0.223 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.197 C BRANCH 20 21 ATOM 21 C LIG 1 -6.165 -5.891 1.382 0.00 0.00 +0.337 C ATOM 22 O LIG 1 -7.280 -5.408 1.219 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 -5.750 -6.548 2.501 0.00 0.00 -0.455 OA BRANCH 23 24 ATOM 24 C LIG 1 -6.718 -6.665 3.548 0.00 0.00 +0.136 C ATOM 25 C LIG 1 -7.120 -5.262 3.999 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -6.064 -7.432 4.696 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -7.926 -7.431 3.010 0.00 0.00 +0.044 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 BRANCH 20 28 ATOM 28 C LIG 1 -5.507 -6.471 -0.989 0.00 0.00 +0.045 C BRANCH 28 29 ATOM 29 C LIG 1 -5.802 -7.968 -0.866 0.00 0.00 +0.116 C BRANCH 29 30 ATOM 30 C LIG 1 -6.186 -8.664 -2.177 0.00 0.00 +0.365 C ATOM 31 O LIG 1 -6.157 -7.906 -3.190 0.00 0.00 -0.246 OA ATOM 32 O LIG 1 -6.483 -9.887 -2.104 0.00 0.00 -0.246 OA ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 20 28 ENDBRANCH 3 20 TORSDOF 10 ENDMDL MODEL 2221 REMARK Name = DCSD002470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.198 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -3.686 -7.114 1.932 0.00 0.00 +0.422 C ATOM 3 O LIG 1 -4.600 -7.445 2.680 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 5 H LIG 1 -2.977 -6.139 0.259 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O LIG 1 -2.373 -7.471 2.119 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.092 -8.268 3.256 0.00 0.00 +0.219 C BRANCH 7 12 ATOM 8 C LIG 1 1.982 -5.152 3.105 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.998 -6.151 2.127 0.00 0.00 -0.000 A ATOM 10 C LIG 1 1.126 -7.219 2.265 0.00 0.00 -0.004 A ATOM 11 C LIG 1 0.243 -7.290 3.366 0.00 0.00 -0.015 A ATOM 12 C LIG 1 -0.597 -8.557 3.291 0.00 0.00 +0.088 C ATOM 13 C LIG 1 -0.089 -9.184 2.001 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -0.486 -10.373 1.409 0.00 0.00 -0.004 A ATOM 15 C LIG 1 0.136 -10.755 0.219 0.00 0.00 -0.000 A ATOM 16 C LIG 1 1.139 -9.957 -0.357 0.00 0.00 +0.000 A ATOM 17 C LIG 1 1.539 -8.761 0.246 0.00 0.00 -0.000 A ATOM 18 C LIG 1 0.229 -6.305 4.340 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.922 -8.381 1.427 0.00 0.00 -0.004 A ATOM 20 C LIG 1 1.107 -5.229 4.201 0.00 0.00 -0.000 A ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 -5.150 -5.763 -1.196 0.00 0.00 +0.342 C ATOM 22 O LIG 1 -6.166 -5.430 -1.799 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 -3.943 -6.132 -1.777 0.00 0.00 -0.418 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.973 -6.100 -3.173 0.00 0.00 +0.208 A ATOM 25 C LIG 1 -4.351 -7.237 -3.888 0.00 0.00 +0.206 A ATOM 26 F LIG 1 -4.686 -8.362 -3.242 0.00 0.00 -0.198 F ATOM 27 C LIG 1 -4.383 -7.205 -5.283 0.00 0.00 +0.200 A ATOM 28 F LIG 1 -4.746 -8.296 -5.969 0.00 0.00 -0.199 F ATOM 29 C LIG 1 -4.037 -6.037 -5.962 0.00 0.00 +0.199 A ATOM 30 F LIG 1 -4.068 -6.006 -7.300 0.00 0.00 -0.199 F ATOM 31 C LIG 1 -3.659 -4.900 -5.246 0.00 0.00 +0.200 A ATOM 32 F LIG 1 -3.326 -3.779 -5.898 0.00 0.00 -0.199 F ATOM 33 C LIG 1 -3.627 -4.932 -3.852 0.00 0.00 +0.206 A ATOM 34 F LIG 1 -3.265 -3.836 -3.171 0.00 0.00 -0.198 F ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 1 35 ATOM 35 C LIG 1 -5.368 -4.441 0.944 0.00 0.00 +0.045 C BRANCH 35 36 ATOM 36 C LIG 1 -4.428 -3.328 0.466 0.00 0.00 +0.112 C BRANCH 36 37 ATOM 37 C LIG 1 -4.791 -1.988 1.066 0.00 0.00 +0.317 C ATOM 38 O LIG 1 -5.704 -1.792 1.857 0.00 0.00 -0.250 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.935 -1.040 0.580 0.00 0.00 -0.456 OA BRANCH 39 40 ATOM 40 C LIG 1 -4.154 0.291 1.059 0.00 0.00 +0.136 C ATOM 41 C LIG 1 -5.560 0.729 0.651 0.00 0.00 +0.044 C ATOM 42 C LIG 1 -3.103 1.191 0.412 0.00 0.00 +0.044 C ATOM 43 C LIG 1 -4.002 0.292 2.579 0.00 0.00 +0.044 C ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 12 ENDMDL MODEL 2222 REMARK Name = DCSD002471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.880 -7.396 -3.216 0.00 0.00 +0.422 C ATOM 2 O LIG 1 4.614 -7.740 -4.136 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 2.664 -7.961 -2.900 0.00 0.00 -0.159 N ATOM 4 H LIG 1 2.151 -7.584 -2.111 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 4.154 -6.382 -2.342 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 5.395 -5.698 -2.549 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 2.290 -1.848 -1.249 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.649 -2.674 -0.180 0.00 0.00 -0.000 A ATOM 9 C LIG 1 3.717 -3.540 -0.348 0.00 0.00 -0.004 A ATOM 10 C LIG 1 4.426 -3.580 -1.570 0.00 0.00 -0.015 A ATOM 11 C LIG 1 5.541 -4.613 -1.503 0.00 0.00 +0.088 C ATOM 12 C LIG 1 5.384 -5.141 -0.084 0.00 0.00 -0.015 A ATOM 13 C LIG 1 6.127 -6.119 0.556 0.00 0.00 -0.004 A ATOM 14 C LIG 1 5.788 -6.449 1.870 0.00 0.00 -0.000 A ATOM 15 C LIG 1 4.720 -5.808 2.519 0.00 0.00 +0.000 A ATOM 16 C LIG 1 3.968 -4.826 1.867 0.00 0.00 -0.000 A ATOM 17 C LIG 1 4.071 -2.766 -2.634 0.00 0.00 -0.004 A ATOM 18 C LIG 1 4.305 -4.498 0.563 0.00 0.00 -0.004 A ATOM 19 C LIG 1 2.994 -1.894 -2.464 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 2.078 -9.063 -3.633 0.00 0.00 +0.202 C BRANCH 20 21 ATOM 21 C LIG 1 0.546 -8.928 -3.637 0.00 0.00 +0.384 C ATOM 22 OXT LIG 1 0.039 -8.726 -4.778 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -0.021 -9.019 -2.512 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 2.576 -10.396 -3.047 0.00 0.00 +0.045 C BRANCH 24 25 ATOM 25 C LIG 1 2.128 -11.640 -3.851 0.00 0.00 +0.106 C BRANCH 25 26 ATOM 26 C LIG 1 2.537 -13.010 -3.206 0.00 0.00 +0.010 C ATOM 27 C LIG 1 1.987 -13.198 -1.780 0.00 0.00 +0.001 C ATOM 28 C LIG 1 4.075 -13.139 -3.155 0.00 0.00 +0.001 C ATOM 29 C LIG 1 2.014 -14.176 -4.076 0.00 0.00 +0.001 C ENDBRANCH 25 26 BRANCH 25 30 ATOM 30 C LIG 1 2.631 -11.509 -5.311 0.00 0.00 +0.364 C ATOM 31 O LIG 1 1.745 -11.420 -6.205 0.00 0.00 -0.246 OA ATOM 32 O LIG 1 3.891 -11.514 -5.432 0.00 0.00 -0.246 OA ENDBRANCH 25 30 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 2223 REMARK Name = DCSD002472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.376 1.765 2.807 0.00 0.00 +0.081 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 0.382 -0.606 -1.405 0.00 0.00 +0.422 C ATOM 3 O LIG 1 1.512 -0.773 -1.836 0.00 0.00 -0.223 OA ATOM 4 N LIG 1 0.234 0.176 -0.074 0.00 0.00 -0.223 N ATOM 5 C LIG 1 -1.049 0.454 0.563 0.00 0.00 +0.102 C ATOM 6 C LIG 1 -0.493 1.205 1.748 0.00 0.00 +0.081 C ATOM 7 N LIG 1 0.805 1.305 1.745 0.00 0.00 -0.228 NA ATOM 8 C LIG 1 1.205 0.655 0.602 0.00 0.00 +0.187 C BRANCH 2 9 ATOM 9 O LIG 1 -0.793 -1.019 -1.942 0.00 0.00 -0.432 OA BRANCH 9 10 ATOM 10 C LIG 1 -0.681 -1.742 -3.171 0.00 0.00 +0.219 C BRANCH 10 15 ATOM 11 C LIG 1 -5.756 -1.093 -2.774 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -5.240 -2.058 -1.904 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -3.959 -2.533 -2.135 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -3.197 -2.048 -3.222 0.00 0.00 -0.015 A ATOM 15 C LIG 1 -1.837 -2.730 -3.262 0.00 0.00 +0.088 C ATOM 16 C LIG 1 -1.920 -3.650 -2.052 0.00 0.00 -0.015 A ATOM 17 C LIG 1 -0.966 -4.535 -1.578 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -1.274 -5.290 -0.445 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -2.519 -5.156 0.192 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -3.481 -4.265 -0.292 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -3.707 -1.097 -4.090 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -3.176 -3.515 -1.417 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -4.998 -0.618 -3.857 0.00 0.00 -0.000 A ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 2 9 ENDBRANCH 1 6 BRANCH 1 24 ATOM 24 CA LIG 1 -2.261 0.706 3.479 0.00 0.00 +0.207 C BRANCH 24 25 ATOM 25 N LIG 1 -1.456 -0.360 4.036 0.00 0.00 -0.159 N ATOM 26 H LIG 1 -0.792 -0.128 4.766 0.00 0.00 +0.000 HD ATOM 27 C LIG 1 -1.543 -1.674 3.629 0.00 0.00 +0.422 C ATOM 28 O LIG 1 -2.293 -2.108 2.761 0.00 0.00 -0.225 OA BRANCH 27 29 ATOM 29 O LIG 1 -0.658 -2.434 4.341 0.00 0.00 -0.433 OA BRANCH 29 30 ATOM 30 C LIG 1 -0.637 -3.830 4.023 0.00 0.00 +0.219 C BRANCH 30 31 ATOM 31 C LIG 1 0.755 -4.370 4.270 0.00 0.00 +0.088 C ATOM 32 C LIG 1 1.829 -3.592 3.521 0.00 0.00 -0.015 A ATOM 33 C LIG 1 2.774 -3.061 4.427 0.00 0.00 -0.004 A ATOM 34 C LIG 1 2.392 -3.433 5.772 0.00 0.00 -0.004 A ATOM 35 C LIG 1 2.991 -3.154 6.990 0.00 0.00 -0.000 A ATOM 36 C LIG 1 2.395 -3.651 8.152 0.00 0.00 +0.000 A ATOM 37 C LIG 1 1.218 -4.415 8.089 0.00 0.00 -0.000 A ATOM 38 C LIG 1 0.614 -4.697 6.863 0.00 0.00 -0.004 A ATOM 39 C LIG 1 3.851 -2.319 3.969 0.00 0.00 -0.000 A ATOM 40 C LIG 1 3.977 -2.115 2.592 0.00 0.00 +0.000 A ATOM 41 C LIG 1 3.038 -2.649 1.694 0.00 0.00 -0.000 A ATOM 42 C LIG 1 1.953 -3.397 2.155 0.00 0.00 -0.004 A ATOM 43 C LIG 1 1.205 -4.198 5.714 0.00 0.00 -0.015 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 44 ATOM 44 C LIG 1 -3.190 1.283 4.563 0.00 0.00 +0.385 C ATOM 45 OXT LIG 1 -4.423 1.101 4.343 0.00 0.00 -0.244 OA ATOM 46 O LIG 1 -2.631 1.859 5.537 0.00 0.00 -0.244 OA ENDBRANCH 24 44 ENDBRANCH 1 24 TORSDOF 10 ENDMDL MODEL 2224 REMARK Name = DCSD002473 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.276 -4.349 -2.793 0.00 0.00 -0.301 N ATOM 2 C LIG 1 -2.562 -4.569 -1.364 0.00 0.00 +0.093 C ATOM 3 C LIG 1 -4.041 -4.300 -1.415 0.00 0.00 +0.080 C ATOM 4 N LIG 1 -4.475 -4.000 -2.602 0.00 0.00 -0.228 NA ATOM 5 C LIG 1 -3.361 -4.044 -3.403 0.00 0.00 +0.179 C ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -0.933 -4.477 -3.363 0.00 0.00 +0.127 C BRANCH 6 10 ATOM 7 C LIG 1 -0.712 -1.734 -6.730 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.449 -3.091 -6.917 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.520 -3.971 -5.837 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -0.854 -3.494 -4.569 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -1.118 -2.137 -4.382 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -1.047 -1.257 -5.463 0.00 0.00 -0.000 A ENDBRANCH 6 10 BRANCH 6 13 ATOM 13 C LIG 1 -0.773 -5.962 -3.811 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -1.898 -6.710 -4.158 0.00 0.00 -0.002 A ATOM 15 C LIG 1 -1.756 -8.038 -4.559 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -0.488 -8.618 -4.613 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.636 -7.870 -4.266 0.00 0.00 -0.000 A ATOM 18 C LIG 1 0.494 -6.542 -3.865 0.00 0.00 -0.002 A ENDBRANCH 6 13 BRANCH 6 19 ATOM 19 C LIG 1 0.071 -4.089 -2.237 0.00 0.00 +0.004 A ATOM 20 C LIG 1 0.145 -4.855 -1.074 0.00 0.00 -0.002 A ATOM 21 C LIG 1 1.044 -4.508 -0.066 0.00 0.00 -0.000 A ATOM 22 C LIG 1 1.870 -3.394 -0.221 0.00 0.00 +0.000 A ATOM 23 C LIG 1 1.796 -2.628 -1.385 0.00 0.00 -0.000 A ATOM 24 C LIG 1 0.897 -2.975 -2.393 0.00 0.00 -0.002 A ENDBRANCH 6 19 ENDBRANCH 1 6 BRANCH 3 25 ATOM 25 C LIG 1 -4.902 -4.379 -0.195 0.00 0.00 +0.081 C BRANCH 25 26 ATOM 26 CA LIG 1 -5.534 -5.762 0.002 0.00 0.00 +0.207 C BRANCH 26 27 ATOM 27 N LIG 1 -4.567 -6.704 0.518 0.00 0.00 -0.159 N ATOM 28 H LIG 1 -3.834 -6.353 1.127 0.00 0.00 +0.000 HD ATOM 29 C LIG 1 -4.583 -8.052 0.230 0.00 0.00 +0.422 C ATOM 30 O LIG 1 -5.400 -8.622 -0.486 0.00 0.00 -0.225 OA BRANCH 29 31 ATOM 31 O LIG 1 -3.542 -8.686 0.863 0.00 0.00 -0.433 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.435 -10.084 0.655 0.00 0.00 +0.219 C BRANCH 32 33 ATOM 33 C LIG 1 -2.231 -10.601 1.432 0.00 0.00 +0.088 C ATOM 34 C LIG 1 -0.947 -9.861 1.085 0.00 0.00 -0.015 A ATOM 35 C LIG 1 -0.392 -9.268 2.241 0.00 0.00 -0.004 A ATOM 36 C LIG 1 -1.246 -9.561 3.372 0.00 0.00 -0.004 A ATOM 37 C LIG 1 -1.131 -9.203 4.705 0.00 0.00 -0.000 A ATOM 38 C LIG 1 -2.120 -9.633 5.595 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.202 -10.410 5.150 0.00 0.00 -0.000 A ATOM 40 C LIG 1 -3.319 -10.770 3.807 0.00 0.00 -0.004 A ATOM 41 C LIG 1 0.789 -8.547 2.166 0.00 0.00 -0.000 A ATOM 42 C LIG 1 1.414 -8.426 0.922 0.00 0.00 +0.000 A ATOM 43 C LIG 1 0.862 -9.021 -0.224 0.00 0.00 -0.000 A ATOM 44 C LIG 1 -0.328 -9.748 -0.149 0.00 0.00 -0.004 A ATOM 45 C LIG 1 -2.340 -10.337 2.927 0.00 0.00 -0.015 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 46 ATOM 46 C LIG 1 -6.778 -5.737 0.909 0.00 0.00 +0.385 C ATOM 47 OXT LIG 1 -7.837 -6.152 0.354 0.00 0.00 -0.244 OA ATOM 48 O LIG 1 -6.607 -5.318 2.087 0.00 0.00 -0.244 OA ENDBRANCH 26 46 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 11 ENDMDL MODEL 2225 REMARK Name = DCSD002474 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.550 1.036 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.246 0.907 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.653 2.164 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.252 -9.282 2.269 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.565 -8.508 1.129 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.041 1.507 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.426 -7.082 3.002 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.419 -6.031 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.138 -6.314 5.242 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.126 -7.629 5.659 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.687 4.746 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.118 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.407 3.418 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.541 -10.474 -0.223 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.197 C BRANCH 20 21 ATOM 21 C LIG 1 -5.429 -4.692 1.284 0.00 0.00 +0.342 C ATOM 22 O LIG 1 -5.207 -4.704 2.488 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 -6.074 -3.684 0.572 0.00 0.00 -0.418 OA BRANCH 23 24 ATOM 24 C LIG 1 -6.445 -2.602 1.373 0.00 0.00 +0.208 A ATOM 25 C LIG 1 -7.694 -2.590 1.994 0.00 0.00 +0.206 A ATOM 26 F LIG 1 -8.543 -3.613 1.825 0.00 0.00 -0.198 F ATOM 27 C LIG 1 -8.064 -1.510 2.796 0.00 0.00 +0.200 A ATOM 28 F LIG 1 -9.263 -1.499 3.393 0.00 0.00 -0.199 F ATOM 29 C LIG 1 -7.185 -0.443 2.977 0.00 0.00 +0.199 A ATOM 30 F LIG 1 -7.539 0.594 3.747 0.00 0.00 -0.199 F ATOM 31 C LIG 1 -5.936 -0.455 2.356 0.00 0.00 +0.200 A ATOM 32 F LIG 1 -5.092 0.571 2.529 0.00 0.00 -0.199 F ATOM 33 C LIG 1 -5.566 -1.534 1.554 0.00 0.00 +0.206 A ATOM 34 F LIG 1 -4.364 -1.541 0.962 0.00 0.00 -0.198 F ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 BRANCH 20 35 ATOM 35 C LIG 1 -6.145 -6.902 0.298 0.00 0.00 +0.033 C BRANCH 35 36 ATOM 36 C LIG 1 -5.832 -8.105 -0.613 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -6.916 -9.182 -0.551 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -5.664 -7.627 -2.058 0.00 0.00 +0.000 C ENDBRANCH 35 36 ENDBRANCH 20 35 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 2226 REMARK Name = DCSD002475 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 4 N LYS A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 5 H LYS A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA LYS A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.201 C BRANCH 6 7 ATOM 7 C LYS A 1 -5.124 -9.512 0.993 0.00 0.00 +0.384 C ATOM 8 OXT LYS A 1 -4.705 -9.532 2.183 0.00 0.00 -0.244 OA ATOM 9 O LYS A 1 -6.188 -10.001 0.511 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 CB LYS A 1 -5.012 -8.180 -1.196 0.00 0.00 +0.034 C BRANCH 10 11 ATOM 11 CG LYS A 1 -5.980 -7.087 -0.726 0.00 0.00 +0.004 C BRANCH 11 12 ATOM 12 CD LYS A 1 -6.704 -6.441 -1.913 0.00 0.00 +0.021 C BRANCH 12 13 ATOM 13 CE LYS A 1 -7.718 -5.389 -1.477 0.00 0.00 +0.109 C BRANCH 13 14 ATOM 14 NZ LYS A 1 -8.414 -4.799 -2.587 0.00 0.00 -0.131 NA ATOM 15 HZ1 LYS A 1 -9.335 -4.416 -2.443 0.00 0.00 +0.000 HD ATOM 16 HZ2 LYS A 1 -7.906 -4.592 -3.433 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 17 22 ATOM 18 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 19 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 20 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 21 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 22 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 23 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 24 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 25 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 26 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 27 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 28 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 29 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 30 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 17 22 ENDBRANCH 1 17 TORSDOF 10 ENDMDL MODEL 2227 REMARK Name = DCSD002476 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.201 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 -2.635 -5.628 0.804 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -2.497 -4.470 0.424 0.00 0.00 -0.225 OA ATOM 4 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 5 H UNK A 1 -3.797 -7.299 1.139 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O UNK A 0 -1.615 -6.399 1.306 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C UNK A 0 -0.339 -5.788 1.374 0.00 0.00 +0.219 C BRANCH 7 12 ATOM 8 C UNK A 0 0.908 -6.940 6.218 0.00 0.00 +0.000 A ATOM 9 C UNK A 0 2.002 -6.597 5.418 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 1.831 -6.571 4.044 0.00 0.00 -0.004 A ATOM 11 C UNK A 0 0.577 -6.882 3.470 0.00 0.00 -0.015 A ATOM 12 C UNK A 0 0.651 -6.792 1.952 0.00 0.00 +0.088 C ATOM 13 C UNK A 0 2.100 -6.375 1.742 0.00 0.00 -0.015 A ATOM 14 C UNK A 0 2.762 -6.140 0.548 0.00 0.00 -0.004 A ATOM 15 C UNK A 0 4.108 -5.775 0.602 0.00 0.00 -0.000 A ATOM 16 C UNK A 0 4.771 -5.655 1.835 0.00 0.00 +0.000 A ATOM 17 C UNK A 0 4.101 -5.899 3.037 0.00 0.00 -0.000 A ATOM 18 C UNK A 0 -0.508 -7.228 4.258 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 2.765 -6.260 2.984 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 -0.335 -7.254 5.643 0.00 0.00 -0.000 A ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C UNK A 1 -5.185 -5.995 -1.200 0.00 0.00 +0.384 C ATOM 22 O UNK A 1 -5.220 -4.941 -1.893 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 -5.238 -7.202 -1.577 0.00 0.00 -0.244 OA ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C UNK A 1 -6.249 -6.422 1.095 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C UNK A 1 -6.148 -6.191 2.608 0.00 0.00 +0.004 C BRANCH 25 26 ATOM 26 C UNK A 1 -7.370 -6.761 3.337 0.00 0.00 +0.024 C BRANCH 26 27 ATOM 27 C UNK A 1 -7.275 -6.599 4.851 0.00 0.00 +0.119 C BRANCH 27 28 ATOM 28 N UNK A 1 -6.116 -7.246 5.403 0.00 0.00 -0.169 N ATOM 29 H UNK A 1 -5.256 -6.706 5.476 0.00 0.00 +0.000 HD ATOM 30 C UNK A 1 -6.098 -8.559 5.840 0.00 0.00 +0.421 C ATOM 31 O UNK A 1 -7.052 -9.330 5.816 0.00 0.00 -0.225 OA BRANCH 30 32 ATOM 32 O UNK A 1 -4.855 -8.877 6.309 0.00 0.00 -0.428 OA BRANCH 32 33 ATOM 33 C UNK A 1 -4.695 -10.214 6.797 0.00 0.00 +0.238 C BRANCH 33 34 ATOM 34 C UNK A 1 -3.283 -10.396 7.270 0.00 0.00 +0.032 A ATOM 35 C UNK A 1 -2.223 -10.541 6.375 0.00 0.00 +0.057 A ATOM 36 CL UNK A 1 -2.482 -10.520 4.668 0.00 0.00 -0.083 Cl ATOM 37 C UNK A 1 -0.923 -10.707 6.853 0.00 0.00 +0.011 A ATOM 38 C UNK A 1 -0.683 -10.728 8.227 0.00 0.00 +0.001 A ATOM 39 C UNK A 1 -1.742 -10.584 9.122 0.00 0.00 -0.000 A ATOM 40 C UNK A 1 -3.042 -10.418 8.644 0.00 0.00 +0.000 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 13 ENDMDL MODEL 2228 REMARK Name = DCSD002477 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -3.096 -5.802 1.840 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -3.419 -4.817 2.497 0.00 0.00 -0.225 OA ATOM 3 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H UNK A 1 -3.437 -7.164 0.330 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.947 -6.524 2.053 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 0 -1.108 -6.077 3.103 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 0 1.741 -5.069 -1.045 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 1.681 -6.427 -0.716 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 1.210 -6.779 0.538 0.00 0.00 -0.004 A ATOM 10 C UNK A 0 0.797 -5.787 1.457 0.00 0.00 -0.015 A ATOM 11 C UNK A 0 0.334 -6.428 2.757 0.00 0.00 +0.088 C ATOM 12 C UNK A 0 0.521 -7.907 2.452 0.00 0.00 -0.015 A ATOM 13 C UNK A 0 0.266 -8.993 3.274 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 0.528 -10.271 2.776 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 1.039 -10.447 1.480 0.00 0.00 +0.000 A ATOM 16 C UNK A 0 1.300 -9.348 0.656 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 0.860 -4.441 1.137 0.00 0.00 -0.004 A ATOM 18 C UNK A 0 1.040 -8.080 1.149 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 1.335 -4.086 -0.128 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C UNK A 1 -5.185 -5.995 -1.200 0.00 0.00 +0.384 C ATOM 22 O UNK A 1 -4.100 -6.079 -1.839 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 -6.374 -6.034 -1.634 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C UNK A 1 -6.249 -6.422 1.095 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C UNK A 1 -6.356 -7.940 0.902 0.00 0.00 +0.004 C BRANCH 25 26 ATOM 26 C UNK A 1 -7.504 -8.523 1.734 0.00 0.00 +0.024 C BRANCH 26 27 ATOM 27 C UNK A 1 -7.677 -10.023 1.520 0.00 0.00 +0.119 C BRANCH 27 28 ATOM 28 N UNK A 1 -6.511 -10.773 1.900 0.00 0.00 -0.169 N ATOM 29 H UNK A 1 -6.447 -11.104 2.862 0.00 0.00 +0.000 HD ATOM 30 C UNK A 1 -5.470 -11.072 1.040 0.00 0.00 +0.421 C ATOM 31 O UNK A 1 -5.405 -10.744 -0.141 0.00 0.00 -0.225 OA BRANCH 30 32 ATOM 32 O UNK A 1 -4.514 -11.793 1.698 0.00 0.00 -0.441 OA BRANCH 32 33 ATOM 33 C UNK A 1 -3.373 -12.173 0.920 0.00 0.00 +0.138 C ATOM 34 C UNK A 1 -3.844 -13.047 -0.241 0.00 0.00 +0.044 C ATOM 35 C UNK A 1 -2.433 -12.955 1.835 0.00 0.00 +0.044 C ATOM 36 C UNK A 1 -2.691 -10.905 0.406 0.00 0.00 +0.044 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 12 ENDMDL MODEL 2229 REMARK Name = DCSD002478 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H UNK A 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C UNK A 0 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C UNK A 0 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C UNK A 0 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C UNK A 0 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C UNK A 0 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C UNK A 0 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C UNK A 0 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C UNK A 0 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C UNK A 0 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C UNK A 1 -6.097 -6.948 0.159 0.00 0.00 +0.384 C ATOM 22 O UNK A 1 -5.629 -8.103 -0.043 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 -7.304 -6.577 0.239 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C UNK A 1 -5.566 -4.683 1.239 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C UNK A 1 -5.839 -5.160 2.671 0.00 0.00 +0.004 C BRANCH 25 26 ATOM 26 C UNK A 1 -6.272 -3.995 3.568 0.00 0.00 +0.024 C BRANCH 26 27 ATOM 27 C UNK A 1 -6.609 -4.444 4.986 0.00 0.00 +0.115 C BRANCH 27 28 ATOM 28 N UNK A 1 -5.490 -5.048 5.655 0.00 0.00 -0.198 N ATOM 29 H UNK A 1 -5.360 -6.055 5.566 0.00 0.00 +0.000 HD ATOM 30 C UNK A 1 -4.575 -4.333 6.416 0.00 0.00 +0.337 C ATOM 31 O UNK A 1 -4.598 -3.121 6.615 0.00 0.00 -0.264 OA BRANCH 30 32 ATOM 32 C UNK A 1 -3.506 -5.212 6.996 0.00 0.00 +0.471 C ATOM 33 F UNK A 1 -2.267 -4.851 6.578 0.00 0.00 -0.162 F ATOM 34 F UNK A 1 -3.491 -5.169 8.352 0.00 0.00 -0.162 F ATOM 35 F UNK A 1 -3.675 -6.513 6.644 0.00 0.00 -0.162 F ENDBRANCH 30 32 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 11 ENDMDL MODEL 2230 REMARK Name = DCSD002479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 3 H UNK A 1 -3.437 -7.164 0.330 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -3.096 -5.802 1.840 0.00 0.00 +0.422 C ATOM 5 O UNK A 0 -3.419 -4.817 2.497 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -1.947 -6.524 2.053 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C UNK A 0 -1.108 -6.077 3.103 0.00 0.00 +0.219 C BRANCH 7 8 ATOM 8 C UNK A 0 -0.373 -7.279 3.684 0.00 0.00 +0.088 C ATOM 9 C UNK A 0 -1.319 -8.387 4.127 0.00 0.00 -0.015 A ATOM 10 C UNK A 0 -1.025 -9.588 3.442 0.00 0.00 -0.004 A ATOM 11 C UNK A 0 0.079 -9.351 2.536 0.00 0.00 -0.004 A ATOM 12 C UNK A 0 0.723 -10.206 1.657 0.00 0.00 -0.000 A ATOM 13 C UNK A 0 1.779 -9.700 0.893 0.00 0.00 +0.000 A ATOM 14 C UNK A 0 2.179 -8.358 1.014 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 1.530 -7.497 1.900 0.00 0.00 -0.004 A ATOM 16 C UNK A 0 -1.756 -10.738 3.691 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 -2.784 -10.680 4.636 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 -3.069 -9.486 5.319 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 -2.333 -8.326 5.068 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 0.480 -8.001 2.651 0.00 0.00 -0.015 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C UNK A 1 -5.185 -5.995 -1.200 0.00 0.00 +0.384 C ATOM 22 O UNK A 1 -4.100 -6.079 -1.839 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 -6.374 -6.034 -1.634 0.00 0.00 -0.244 OA ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C UNK A 1 -6.249 -6.422 1.095 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C UNK A 1 -6.356 -7.940 0.902 0.00 0.00 +0.004 C BRANCH 25 26 ATOM 26 C UNK A 1 -7.504 -8.523 1.734 0.00 0.00 +0.024 C BRANCH 26 27 ATOM 27 C UNK A 1 -7.677 -10.023 1.520 0.00 0.00 +0.119 C BRANCH 27 30 ATOM 28 C UNK A 1 -6.411 -12.149 1.805 0.00 0.00 +0.421 C ATOM 29 O UNK A 1 -7.289 -12.899 1.391 0.00 0.00 -0.225 OA ATOM 30 N UNK A 1 -6.511 -10.773 1.900 0.00 0.00 -0.169 N ATOM 31 H UNK A 1 -5.709 -10.259 2.262 0.00 0.00 +0.000 HD BRANCH 28 32 ATOM 32 O UNK A 1 -5.183 -12.559 2.241 0.00 0.00 -0.428 OA BRANCH 32 33 ATOM 33 C UNK A 1 -4.944 -13.970 2.197 0.00 0.00 +0.237 C BRANCH 33 37 ATOM 34 C UNK A 1 -0.989 -14.766 3.657 0.00 0.00 +0.000 A ATOM 35 C UNK A 1 -2.068 -14.746 4.540 0.00 0.00 -0.000 A ATOM 36 C UNK A 1 -3.354 -14.488 4.066 0.00 0.00 -0.001 A ATOM 37 C UNK A 1 -3.561 -14.249 2.707 0.00 0.00 +0.021 A ATOM 38 C UNK A 1 -2.482 -14.269 1.823 0.00 0.00 -0.001 A ATOM 39 C UNK A 1 -1.196 -14.528 2.298 0.00 0.00 -0.000 A ENDBRANCH 33 37 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 13 ENDMDL MODEL 2231 REMARK Name = DCSD002480 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.550 1.036 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.246 0.907 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.653 2.164 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.252 -9.282 2.269 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.565 -8.508 1.129 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.041 1.507 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.426 -7.082 3.002 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.419 -6.031 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.138 -6.314 5.242 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.126 -7.629 5.659 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.687 4.746 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.118 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.407 3.418 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.541 -10.474 -0.223 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.198 C BRANCH 20 21 ATOM 21 C LIG 1 -6.169 -5.893 1.379 0.00 0.00 +0.342 C ATOM 22 O LIG 1 -7.286 -5.413 1.215 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 -5.734 -6.574 2.510 0.00 0.00 -0.418 OA BRANCH 23 24 ATOM 24 C LIG 1 -6.711 -6.671 3.503 0.00 0.00 +0.208 A ATOM 25 C LIG 1 -6.817 -5.678 4.477 0.00 0.00 +0.206 A ATOM 26 F LIG 1 -5.984 -4.629 4.465 0.00 0.00 -0.198 F ATOM 27 C LIG 1 -7.794 -5.775 5.468 0.00 0.00 +0.200 A ATOM 28 F LIG 1 -7.896 -4.821 6.403 0.00 0.00 -0.199 F ATOM 29 C LIG 1 -8.665 -6.864 5.485 0.00 0.00 +0.199 A ATOM 30 F LIG 1 -9.603 -6.957 6.436 0.00 0.00 -0.199 F ATOM 31 C LIG 1 -8.559 -7.857 4.511 0.00 0.00 +0.200 A ATOM 32 F LIG 1 -9.395 -8.903 4.527 0.00 0.00 -0.199 F ATOM 33 C LIG 1 -7.582 -7.761 3.520 0.00 0.00 +0.206 A ATOM 34 F LIG 1 -7.487 -8.717 2.586 0.00 0.00 -0.198 F ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 BRANCH 20 35 ATOM 35 C LIG 1 -5.507 -6.475 -0.989 0.00 0.00 +0.045 C BRANCH 35 36 ATOM 36 C LIG 1 -5.893 -7.948 -0.828 0.00 0.00 +0.060 C BRANCH 36 37 ATOM 37 S LIG 1 -6.396 -8.654 -2.425 0.00 0.00 -0.139 S ATOM 38 C LIG 1 -4.751 -8.902 -3.131 0.00 0.00 +0.069 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 20 35 ENDBRANCH 3 20 TORSDOF 10 ENDMDL MODEL 2232 REMARK Name = DCSD002481 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.708 -7.455 1.605 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -4.644 -8.126 2.027 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -2.959 -5.874 0.513 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -2.389 -7.716 1.884 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -2.129 -8.836 2.711 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 1.388 -5.470 4.335 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.683 -6.041 3.094 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.981 -7.172 2.707 0.00 0.00 -0.004 A ATOM 10 C LIG 1 -0.010 -7.726 3.549 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -0.623 -8.961 2.904 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.134 -9.024 1.585 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.007 -9.954 0.565 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.825 -9.814 -0.558 0.00 0.00 -0.000 A ATOM 15 C LIG 1 1.752 -8.762 -0.646 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.881 -7.830 0.388 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -0.301 -7.166 4.782 0.00 0.00 -0.004 A ATOM 18 C LIG 1 1.069 -7.968 1.502 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.406 -6.027 5.171 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LIG 1 -4.989 -4.277 0.227 0.00 0.00 +0.384 C ATOM 22 OXT LIG 1 -4.131 -3.751 0.995 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.767 -3.722 -0.598 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.497 -6.479 -0.990 0.00 0.00 +0.035 C BRANCH 24 25 ATOM 25 C LIG 1 -4.496 -6.227 -2.126 0.00 0.00 +0.026 C BRANCH 25 26 ATOM 26 C LIG 1 -4.887 -6.939 -3.418 0.00 0.00 +0.119 C BRANCH 26 27 ATOM 27 N LIG 1 -4.990 -8.362 -3.250 0.00 0.00 -0.169 N ATOM 28 H LIG 1 -5.893 -8.748 -2.979 0.00 0.00 +0.000 HD ATOM 29 C LIG 1 -3.937 -9.240 -3.434 0.00 0.00 +0.421 C ATOM 30 O LIG 1 -2.797 -8.926 -3.759 0.00 0.00 -0.225 OA BRANCH 29 31 ATOM 31 O LIG 1 -4.352 -10.521 -3.200 0.00 0.00 -0.441 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.356 -11.538 -3.356 0.00 0.00 +0.138 C ATOM 33 C LIG 1 -2.852 -11.509 -4.798 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -4.016 -12.880 -3.045 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -2.218 -11.258 -2.375 0.00 0.00 +0.044 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 11 ENDMDL MODEL 2233 REMARK Name = DCSD002482 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.104 -1.115 -0.942 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -2.910 -1.202 0.269 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -2.103 -1.180 -1.899 0.00 0.00 -0.237 N ATOM 4 C LIG 1 -0.724 -1.530 -1.590 0.00 0.00 +0.178 C ATOM 5 C LIG 1 -0.119 -1.925 -2.933 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -0.922 -1.105 -3.941 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -2.318 -1.078 -3.339 0.00 0.00 +0.097 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -0.074 -0.303 -1.025 0.00 0.00 +0.340 C ATOM 9 O LIG 1 -0.389 0.842 -1.323 0.00 0.00 -0.248 OA BRANCH 8 10 ATOM 10 O LIG 1 0.914 -0.695 -0.130 0.00 0.00 -0.418 OA BRANCH 10 11 ATOM 11 C LIG 1 1.578 0.388 0.451 0.00 0.00 +0.208 A ATOM 12 C LIG 1 2.717 0.916 -0.159 0.00 0.00 +0.206 A ATOM 13 F LIG 1 3.178 0.388 -1.301 0.00 0.00 -0.198 F ATOM 14 C LIG 1 3.379 1.999 0.420 0.00 0.00 +0.200 A ATOM 15 F LIG 1 4.472 2.506 -0.166 0.00 0.00 -0.199 F ATOM 16 C LIG 1 2.903 2.554 1.608 0.00 0.00 +0.199 A ATOM 17 F LIG 1 3.538 3.594 2.163 0.00 0.00 -0.199 F ATOM 18 C LIG 1 1.764 2.026 2.217 0.00 0.00 +0.200 A ATOM 19 F LIG 1 1.308 2.558 3.358 0.00 0.00 -0.199 F ATOM 20 C LIG 1 1.102 0.943 1.639 0.00 0.00 +0.206 A ATOM 21 F LIG 1 0.008 0.442 2.228 0.00 0.00 -0.198 F ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 22 ATOM 22 O LIG 1 -4.340 -0.939 -1.504 0.00 0.00 -0.434 OA BRANCH 22 23 ATOM 23 C LIG 1 -5.439 -0.858 -0.590 0.00 0.00 +0.219 C BRANCH 23 28 ATOM 24 C LIG 1 -7.473 -3.525 -4.474 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.314 -2.163 -4.746 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -7.071 -1.305 -3.686 0.00 0.00 -0.004 A ATOM 27 C LIG 1 -6.985 -1.800 -2.365 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -6.723 -0.663 -1.388 0.00 0.00 +0.088 C ATOM 29 C LIG 1 -6.656 0.534 -2.325 0.00 0.00 -0.015 A ATOM 30 C LIG 1 -6.442 1.865 -2.004 0.00 0.00 -0.004 A ATOM 31 C LIG 1 -6.434 2.799 -3.042 0.00 0.00 -0.000 A ATOM 32 C LIG 1 -6.641 2.398 -4.372 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.861 1.054 -4.691 0.00 0.00 -0.000 A ATOM 34 C LIG 1 -7.148 -3.149 -2.091 0.00 0.00 -0.004 A ATOM 35 C LIG 1 -6.870 0.127 -3.661 0.00 0.00 -0.004 A ATOM 36 C LIG 1 -7.392 -4.013 -3.159 0.00 0.00 -0.000 A ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 6 ENDMDL MODEL 2234 REMARK Name = DCSD002483 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.831 -3.773 -4.796 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -6.854 -2.830 -4.665 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -7.024 -2.211 -3.437 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -6.180 -2.527 -2.349 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -6.576 -1.724 -1.118 0.00 0.00 +0.088 C ATOM 6 C LIG 1 -7.741 -0.902 -1.653 0.00 0.00 -0.015 A ATOM 7 C LIG 1 -8.520 0.024 -0.978 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -9.551 0.651 -1.679 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -9.791 0.348 -3.030 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -9.005 -0.591 -3.705 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -5.168 -3.466 -2.473 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -7.982 -1.214 -3.010 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -4.997 -4.089 -3.710 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -5.439 -0.858 -0.590 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -5.040 0.051 -1.622 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.018 0.907 -1.304 0.00 0.00 +0.405 C ATOM 17 O LIG 1 -3.455 0.923 -0.212 0.00 0.00 -0.226 OA ATOM 18 N LIG 1 -3.700 1.749 -2.360 0.00 0.00 -0.237 N ATOM 19 C LIG 1 -2.547 2.638 -2.352 0.00 0.00 +0.182 C ATOM 20 C LIG 1 -2.330 2.995 -3.818 0.00 0.00 +0.033 C ATOM 21 C LIG 1 -3.731 2.899 -4.420 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -4.360 1.741 -3.661 0.00 0.00 +0.097 C BRANCH 19 23 ATOM 23 C LIG 1 -2.920 3.837 -1.535 0.00 0.00 +0.383 C ATOM 24 O LIG 1 -2.205 4.023 -0.510 0.00 0.00 -0.244 OA ATOM 25 O LIG 1 -3.897 4.505 -1.973 0.00 0.00 -0.244 OA ENDBRANCH 19 23 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 2235 REMARK Name = DCSD002484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.156 N ATOM 2 H UNK A 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 4 O UNK A 0 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.230 C BRANCH 5 6 ATOM 6 C UNK A 1 -6.155 -5.877 1.418 0.00 0.00 +0.387 C ATOM 7 O UNK A 1 -7.352 -5.897 1.020 0.00 0.00 -0.244 OA ATOM 8 O UNK A 1 -5.709 -5.888 2.603 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 C UNK A 1 -5.442 -6.441 -1.015 0.00 0.00 +0.176 C BRANCH 9 10 ATOM 10 O UNK A 1 -5.717 -7.830 -0.875 0.00 0.00 -0.347 OA BRANCH 10 11 ATOM 11 C UNK A 1 -5.996 -8.434 -2.130 0.00 0.00 +0.169 C BRANCH 11 15 ATOM 12 C UNK A 1 -6.799 -12.605 -1.529 0.00 0.00 +0.000 A ATOM 13 C UNK A 1 -7.843 -11.680 -1.485 0.00 0.00 -0.000 A ATOM 14 C UNK A 1 -7.581 -10.324 -1.680 0.00 0.00 -0.002 A ATOM 15 C UNK A 1 -6.276 -9.893 -1.920 0.00 0.00 +0.007 A ATOM 16 C UNK A 1 -5.233 -10.818 -1.964 0.00 0.00 -0.002 A ATOM 17 C UNK A 1 -5.495 -12.174 -1.769 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 18 ATOM 18 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 18 19 ATOM 19 C UNK A 0 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 19 20 ATOM 20 C UNK A 0 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 21 C UNK A 0 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 22 C UNK A 0 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 23 C UNK A 0 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 24 C UNK A 0 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 25 C UNK A 0 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 26 C UNK A 0 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ATOM 27 C UNK A 0 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 28 C UNK A 0 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 29 C UNK A 0 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 30 C UNK A 0 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 31 C UNK A 0 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 32 C UNK A 0 0.564 -8.509 1.127 0.00 0.00 -0.015 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 3 18 TORSDOF 9 ENDMDL MODEL 2236 REMARK Name = DCSD002485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.231 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -3.882 -6.397 0.897 0.00 0.00 -0.156 N ATOM 3 H UNK A 1 -3.007 -6.293 0.394 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -3.868 -7.090 2.090 0.00 0.00 +0.422 C ATOM 5 O UNK A 0 -4.839 -7.299 2.809 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -2.596 -7.526 2.372 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C UNK A 0 -2.432 -8.257 3.574 0.00 0.00 +0.219 C BRANCH 7 8 ATOM 8 C UNK A 0 -1.286 -9.244 3.391 0.00 0.00 +0.088 C ATOM 9 C UNK A 0 -1.478 -10.148 2.182 0.00 0.00 -0.015 A ATOM 10 C UNK A 0 -0.397 -10.005 1.282 0.00 0.00 -0.004 A ATOM 11 C UNK A 0 0.528 -9.029 1.817 0.00 0.00 -0.004 A ATOM 12 C UNK A 0 1.725 -8.549 1.310 0.00 0.00 -0.000 A ATOM 13 C UNK A 0 2.425 -7.595 2.053 0.00 0.00 +0.000 A ATOM 14 C UNK A 0 1.930 -7.133 3.284 0.00 0.00 -0.000 A ATOM 15 C UNK A 0 0.724 -7.617 3.796 0.00 0.00 -0.004 A ATOM 16 C UNK A 0 -0.354 -10.740 0.109 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 -1.401 -11.627 -0.157 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 -2.471 -11.771 0.742 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 -2.515 -11.030 1.924 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 0.031 -8.559 3.053 0.00 0.00 -0.015 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C UNK A 1 -5.063 -5.908 -1.212 0.00 0.00 +0.387 C ATOM 22 O UNK A 1 -5.760 -5.058 -1.831 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 -4.360 -6.853 -1.678 0.00 0.00 -0.244 OA ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C UNK A 1 -5.301 -4.416 0.900 0.00 0.00 +0.176 C BRANCH 24 25 ATOM 25 O UNK A 1 -4.276 -3.515 0.497 0.00 0.00 -0.344 OA BRANCH 25 26 ATOM 26 C UNK A 1 -4.209 -2.386 1.355 0.00 0.00 +0.149 C BRANCH 26 30 ATOM 27 C UNK A 1 -1.042 0.210 -0.045 0.00 0.00 +0.000 A ATOM 28 C UNK A 1 -1.301 -0.993 -0.703 0.00 0.00 -0.000 A ATOM 29 C UNK A 1 -2.321 -1.830 -0.251 0.00 0.00 -0.001 A ATOM 30 C UNK A 1 -3.084 -1.463 0.858 0.00 0.00 +0.010 A ATOM 31 C UNK A 1 -2.826 -0.261 1.515 0.00 0.00 -0.001 A ATOM 32 C UNK A 1 -1.805 0.576 1.064 0.00 0.00 -0.000 A ENDBRANCH 26 30 BRANCH 26 33 ATOM 33 C UNK A 1 -3.756 -2.752 2.773 0.00 0.00 +0.010 A ATOM 34 C UNK A 1 -2.958 -3.876 2.981 0.00 0.00 -0.001 A ATOM 35 C UNK A 1 -2.546 -4.210 4.272 0.00 0.00 -0.000 A ATOM 36 C UNK A 1 -2.933 -3.419 5.354 0.00 0.00 +0.000 A ATOM 37 C UNK A 1 -3.731 -2.294 5.145 0.00 0.00 -0.000 A ATOM 38 C UNK A 1 -4.143 -1.960 3.855 0.00 0.00 -0.001 A ENDBRANCH 26 33 BRANCH 26 39 ATOM 39 C UNK A 1 -5.642 -1.838 1.383 0.00 0.00 +0.010 A ATOM 40 C UNK A 1 -6.549 -2.307 2.334 0.00 0.00 -0.001 A ATOM 41 C UNK A 1 -7.852 -1.810 2.359 0.00 0.00 -0.000 A ATOM 42 C UNK A 1 -8.248 -0.844 1.434 0.00 0.00 +0.000 A ATOM 43 C UNK A 1 -7.342 -0.376 0.483 0.00 0.00 -0.000 A ATOM 44 C UNK A 1 -6.039 -0.873 0.457 0.00 0.00 -0.001 A ENDBRANCH 26 39 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11 ENDMDL MODEL 2237 REMARK Name = DCSD002486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.156 N ATOM 2 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 4 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.228 C BRANCH 5 6 ATOM 6 C LIG 1 -6.136 -5.878 1.440 0.00 0.00 +0.387 C ATOM 7 OXT LIG 1 -6.528 -4.750 1.859 0.00 0.00 -0.244 OA ATOM 8 O LIG 1 -6.505 -7.030 1.800 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 C LIG 1 -5.485 -6.449 -1.010 0.00 0.00 +0.147 C ATOM 10 C LIG 1 -6.709 -5.778 -1.628 0.00 0.00 +0.035 C BRANCH 9 11 ATOM 11 O LIG 1 -4.401 -6.368 -1.935 0.00 0.00 -0.349 OA BRANCH 11 12 ATOM 12 C LIG 1 -4.505 -7.364 -2.940 0.00 0.00 +0.169 C BRANCH 12 16 ATOM 13 C LIG 1 -0.653 -7.942 -4.739 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.025 -8.700 -3.629 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -2.277 -8.512 -3.044 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -3.158 -7.566 -3.570 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -2.786 -6.809 -4.680 0.00 0.00 -0.002 A ATOM 18 C LIG 1 -1.534 -6.997 -5.265 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 19 ATOM 19 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 19 20 ATOM 20 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 20 21 ATOM 21 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 22 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 23 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 24 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 25 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 26 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 27 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ATOM 28 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 31 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 32 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 33 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 3 19 TORSDOF 9 ENDMDL MODEL 2238 REMARK Name = DCSD002487 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -3.818 -6.907 1.640 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -2.608 -6.131 0.162 0.00 0.00 +0.422 C ATOM 5 O LIG 1 -2.442 -5.476 -0.862 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.595 -6.761 0.843 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C LIG 1 -0.293 -6.627 0.302 0.00 0.00 +0.219 C BRANCH 7 8 ATOM 8 C LIG 1 0.716 -6.686 1.442 0.00 0.00 +0.088 C ATOM 9 C LIG 1 0.431 -5.663 2.532 0.00 0.00 -0.015 A ATOM 10 C LIG 1 0.239 -6.308 3.775 0.00 0.00 -0.004 A ATOM 11 C LIG 1 0.370 -7.737 3.584 0.00 0.00 -0.004 A ATOM 12 C LIG 1 0.267 -8.780 4.490 0.00 0.00 -0.000 A ATOM 13 C LIG 1 0.446 -10.085 4.021 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.724 -10.334 2.667 0.00 0.00 -0.000 A ATOM 15 C LIG 1 0.828 -9.283 1.754 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -0.027 -5.572 4.918 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -0.097 -4.180 4.809 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.100 -3.542 3.573 0.00 0.00 -0.000 A ATOM 19 C LIG 1 0.369 -4.284 2.421 0.00 0.00 -0.004 A ATOM 20 C LIG 1 0.645 -7.991 2.222 0.00 0.00 -0.015 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 -5.875 -7.070 -0.031 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -6.156 -7.226 -1.252 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -6.166 -7.804 0.958 0.00 0.00 -0.244 OA ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 -5.663 -4.906 1.407 0.00 0.00 +0.060 C BRANCH 24 28 ATOM 25 C LIG 1 -3.810 -1.037 1.540 0.00 0.00 +0.139 A ATOM 26 C LIG 1 -4.923 -1.250 0.726 0.00 0.00 +0.037 A ATOM 27 C LIG 1 -5.525 -2.508 0.683 0.00 0.00 -0.001 A ATOM 28 C LIG 1 -5.014 -3.552 1.453 0.00 0.00 -0.020 A ATOM 29 C LIG 1 -3.901 -3.339 2.267 0.00 0.00 -0.001 A ATOM 30 C LIG 1 -3.299 -2.082 2.310 0.00 0.00 +0.037 A BRANCH 25 31 ATOM 31 O LIG 1 -3.223 0.190 1.583 0.00 0.00 -0.471 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.090 0.338 2.437 0.00 0.00 +0.232 C BRANCH 32 36 ATOM 33 C LIG 1 -0.717 4.398 2.249 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -1.669 4.027 3.198 0.00 0.00 -0.000 A ATOM 35 C LIG 1 -2.115 2.707 3.259 0.00 0.00 -0.001 A ATOM 36 C LIG 1 -1.609 1.758 2.371 0.00 0.00 +0.021 A ATOM 37 C LIG 1 -0.656 2.129 1.422 0.00 0.00 -0.001 A ATOM 38 C LIG 1 -0.210 3.450 1.361 0.00 0.00 -0.000 A ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 10 ENDMDL MODEL 2239 REMARK Name = DCSD002488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.197 C ATOM 6 C LIG 1 -4.023 -10.175 0.594 0.00 0.00 +0.036 C BRANCH 5 7 ATOM 7 C LIG 1 -5.698 -8.424 -0.010 0.00 0.00 +0.342 C ATOM 8 O LIG 1 -6.568 -9.086 -0.568 0.00 0.00 -0.248 OA BRANCH 7 9 ATOM 9 O LIG 1 -5.904 -7.253 0.709 0.00 0.00 -0.418 OA BRANCH 9 10 ATOM 10 C LIG 1 -7.246 -6.866 0.760 0.00 0.00 +0.208 A ATOM 11 C LIG 1 -7.769 -6.029 -0.226 0.00 0.00 +0.206 A ATOM 12 F LIG 1 -6.989 -5.592 -1.224 0.00 0.00 -0.198 F ATOM 13 C LIG 1 -9.108 -5.644 -0.175 0.00 0.00 +0.200 A ATOM 14 F LIG 1 -9.610 -4.841 -1.122 0.00 0.00 -0.199 F ATOM 15 C LIG 1 -9.925 -6.097 0.861 0.00 0.00 +0.199 A ATOM 16 F LIG 1 -11.212 -5.728 0.909 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -9.403 -6.934 1.846 0.00 0.00 +0.200 A ATOM 18 F LIG 1 -10.187 -7.368 2.841 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -8.063 -7.319 1.796 0.00 0.00 +0.206 A ATOM 20 F LIG 1 -7.567 -8.125 2.745 0.00 0.00 -0.198 F ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 21 22 ATOM 22 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 22 27 ATOM 23 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 25 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 26 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 27 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 28 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 29 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 31 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 33 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 34 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 35 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 22 27 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7 ENDMDL MODEL 2240 REMARK Name = DCSD002489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.202 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -2.585 -5.815 0.459 0.00 0.00 +0.422 C ATOM 3 O LIG 1 -2.397 -4.845 -0.267 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 5 H LIG 1 -3.836 -7.153 1.408 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O LIG 1 -1.579 -6.534 1.057 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C LIG 1 -0.255 -6.100 0.798 0.00 0.00 +0.219 C BRANCH 7 12 ATOM 8 C LIG 1 0.275 -11.205 0.817 0.00 0.00 +0.000 A ATOM 9 C LIG 1 0.108 -10.649 2.089 0.00 0.00 -0.000 A ATOM 10 C LIG 1 0.265 -9.280 2.234 0.00 0.00 -0.004 A ATOM 11 C LIG 1 0.584 -8.471 1.120 0.00 0.00 -0.015 A ATOM 12 C LIG 1 0.710 -7.014 1.542 0.00 0.00 +0.088 C ATOM 13 C LIG 1 0.408 -7.100 3.031 0.00 0.00 -0.015 A ATOM 14 C LIG 1 0.378 -6.075 3.963 0.00 0.00 -0.004 A ATOM 15 C LIG 1 0.084 -6.399 5.289 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -0.170 -7.728 5.665 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -0.134 -8.760 4.722 0.00 0.00 -0.000 A ATOM 18 C LIG 1 0.756 -9.018 -0.141 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.157 -8.439 3.407 0.00 0.00 -0.004 A ATOM 20 C LIG 1 0.597 -10.398 -0.286 0.00 0.00 -0.000 A ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 -5.817 -5.324 1.552 0.00 0.00 +0.342 C ATOM 22 O LIG 1 -5.787 -5.859 2.654 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 -6.573 -4.209 1.194 0.00 0.00 -0.418 OA BRANCH 23 24 ATOM 24 C LIG 1 -7.302 -3.681 2.262 0.00 0.00 +0.208 A ATOM 25 C LIG 1 -8.595 -4.137 2.517 0.00 0.00 +0.206 A ATOM 26 F LIG 1 -9.143 -5.082 1.740 0.00 0.00 -0.198 F ATOM 27 C LIG 1 -9.323 -3.611 3.584 0.00 0.00 +0.200 A ATOM 28 F LIG 1 -10.565 -4.050 3.829 0.00 0.00 -0.199 F ATOM 29 C LIG 1 -8.758 -2.629 4.396 0.00 0.00 +0.199 A ATOM 30 F LIG 1 -9.457 -2.124 5.421 0.00 0.00 -0.199 F ATOM 31 C LIG 1 -7.465 -2.172 4.142 0.00 0.00 +0.200 A ATOM 32 F LIG 1 -6.922 -1.228 4.921 0.00 0.00 -0.199 F ATOM 33 C LIG 1 -6.737 -2.698 3.075 0.00 0.00 +0.206 A ATOM 34 F LIG 1 -5.494 -2.257 2.836 0.00 0.00 -0.198 F ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 1 35 ATOM 35 C LIG 1 -5.907 -6.852 -0.420 0.00 0.00 +0.061 C BRANCH 35 36 ATOM 36 C LIG 1 -5.206 -7.402 -1.619 0.00 0.00 +0.001 C ATOM 37 C LIG 1 -4.383 -8.570 -1.700 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -3.961 -8.636 -3.091 0.00 0.00 +0.081 C ATOM 39 N LIG 1 -4.424 -7.686 -3.791 0.00 0.00 -0.244 NA ATOM 40 C LIG 1 -3.166 -9.624 -3.526 0.00 0.00 +0.019 C ATOM 41 C LIG 1 -2.732 -10.634 -2.566 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -3.123 -10.572 -1.276 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -3.989 -9.493 -0.811 0.00 0.00 +0.001 C ATOM 44 C LIG 1 -5.182 -6.938 -2.884 0.00 0.00 +0.095 C ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 9 ENDMDL MODEL 2241 REMARK Name = DCSD002490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.197 C BRANCH 20 21 ATOM 21 C LIG 1 -6.173 -6.889 0.237 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -6.598 -7.420 1.611 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -5.743 -8.052 -0.662 0.00 0.00 +0.002 C ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.533 -4.626 1.169 0.00 0.00 +0.342 C ATOM 25 O LIG 1 -6.523 -3.956 0.890 0.00 0.00 -0.248 OA BRANCH 24 26 ATOM 26 O LIG 1 -4.700 -4.427 2.264 0.00 0.00 -0.418 OA BRANCH 26 27 ATOM 27 C LIG 1 -5.089 -3.350 3.063 0.00 0.00 +0.208 A ATOM 28 C LIG 1 -4.594 -2.072 2.801 0.00 0.00 +0.206 A ATOM 29 F LIG 1 -3.744 -1.873 1.784 0.00 0.00 -0.198 F ATOM 30 C LIG 1 -4.984 -0.996 3.598 0.00 0.00 +0.200 A ATOM 31 F LIG 1 -4.509 0.231 3.346 0.00 0.00 -0.199 F ATOM 32 C LIG 1 -5.869 -1.197 4.657 0.00 0.00 +0.199 A ATOM 33 F LIG 1 -6.244 -0.163 5.422 0.00 0.00 -0.199 F ATOM 34 C LIG 1 -6.364 -2.474 4.919 0.00 0.00 +0.200 A ATOM 35 F LIG 1 -7.214 -2.668 5.936 0.00 0.00 -0.199 F ATOM 36 C LIG 1 -5.974 -3.551 4.122 0.00 0.00 +0.206 A ATOM 37 F LIG 1 -6.455 -4.775 4.378 0.00 0.00 -0.198 F ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 8 ENDMDL MODEL 2242 REMARK Name = DCSD002491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.199 C BRANCH 20 21 ATOM 21 C LIG 1 -6.218 -5.993 1.344 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -5.881 -5.349 2.693 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -6.606 -7.462 1.546 0.00 0.00 +0.002 C ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.456 -6.397 -1.031 0.00 0.00 +0.360 C ATOM 25 O LIG 1 -6.432 -6.010 -1.667 0.00 0.00 -0.246 OA BRANCH 24 26 ATOM 26 O LIG 1 -4.595 -7.377 -1.430 0.00 0.00 -0.335 OA BRANCH 26 27 ATOM 27 N LIG 1 -4.960 -7.910 -2.685 0.00 0.00 -0.062 N ATOM 28 C LIG 1 -5.743 -9.016 -2.788 0.00 0.00 +0.264 C ATOM 29 O LIG 1 -6.220 -9.698 -1.895 0.00 0.00 -0.272 OA ATOM 30 C LIG 1 -5.945 -9.260 -4.259 0.00 0.00 +0.098 C ATOM 31 C LIG 1 -5.114 -8.183 -4.959 0.00 0.00 +0.098 C ATOM 32 C LIG 1 -4.487 -7.387 -3.846 0.00 0.00 +0.264 C ATOM 33 O LIG 1 -3.717 -6.453 -4.003 0.00 0.00 -0.272 OA ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 8 ENDMDL MODEL 2243 REMARK Name = DCSD002493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 0.551 -0.503 -3.299 0.00 0.00 -0.088 N ATOM 2 H UNK A 1 0.174 0.367 -3.699 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C UNK A 1 0.790 -1.567 -4.200 0.00 0.00 +0.520 C ATOM 4 N UNK A 1 1.305 -2.774 -3.726 0.00 0.00 +0.134 N ATOM 5 H UNK A 1 1.490 -3.561 -4.343 0.00 0.00 +0.000 HD ATOM 6 H UNK A 1 1.512 -2.901 -2.738 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 N UNK A 1 0.526 -1.460 -5.572 0.00 0.00 +0.071 N ATOM 8 H UNK A 1 0.717 -2.257 -6.176 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 S UNK A 1 -0.124 -0.067 -6.320 0.00 0.00 +0.156 S ATOM 10 O UNK A 1 -0.137 -0.358 -7.739 0.00 0.00 -0.132 OA ATOM 11 O UNK A 1 -1.341 0.232 -5.591 0.00 0.00 -0.132 OA BRANCH 9 12 ATOM 12 C UNK A 1 0.977 1.276 -6.039 0.00 0.00 +0.136 A ATOM 13 C UNK A 1 2.345 1.042 -5.901 0.00 0.00 -0.003 A ATOM 14 C UNK A 1 2.890 -0.349 -5.987 0.00 0.00 -0.099 C ATOM 15 C UNK A 1 3.216 2.109 -5.680 0.00 0.00 +0.009 A ATOM 16 C UNK A 1 4.684 1.868 -5.531 0.00 0.00 +0.034 C ATOM 17 C UNK A 1 2.719 3.409 -5.597 0.00 0.00 +0.134 A ATOM 18 C UNK A 1 1.350 3.643 -5.735 0.00 0.00 +0.053 A ATOM 19 C UNK A 1 0.479 2.576 -5.957 0.00 0.00 +0.001 A ATOM 20 C UNK A 1 -0.979 2.866 -6.101 0.00 0.00 +0.145 C BRANCH 17 21 ATOM 21 O UNK A 1 3.554 4.464 -5.382 0.00 0.00 -0.472 OA ATOM 22 C UNK A 1 2.959 5.758 -5.312 0.00 0.00 +0.253 C ENDBRANCH 17 21 ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C UNK A 1 0.816 -0.594 -1.890 0.00 0.00 +0.220 C BRANCH 23 24 ATOM 24 C UNK A 1 0.540 0.718 -1.161 0.00 0.00 +0.049 C BRANCH 24 25 ATOM 25 C UNK A 1 1.380 1.881 -1.706 0.00 0.00 +0.037 C BRANCH 25 26 ATOM 26 C UNK A 1 1.060 3.211 -1.012 0.00 0.00 +0.201 C BRANCH 26 29 ATOM 27 C UNK A 0 3.142 4.578 -0.994 0.00 0.00 +0.422 C ATOM 28 O UNK A 0 3.688 4.002 -0.059 0.00 0.00 -0.225 OA ATOM 29 N UNK A 1 1.901 4.275 -1.513 0.00 0.00 -0.159 N ATOM 30 H UNK A 1 1.559 4.830 -2.291 0.00 0.00 +0.000 HD BRANCH 27 31 ATOM 31 O UNK A 0 3.683 5.629 -1.681 0.00 0.00 -0.428 OA BRANCH 31 32 ATOM 32 C UNK A 0 4.979 6.056 -1.248 0.00 0.00 +0.237 C BRANCH 32 36 ATOM 33 C UNK A 0 6.252 9.352 -3.682 0.00 0.00 +0.000 A ATOM 34 C UNK A 0 5.532 9.587 -2.510 0.00 0.00 -0.000 A ATOM 35 C UNK A 0 5.119 8.515 -1.719 0.00 0.00 -0.001 A ATOM 36 C UNK A 0 5.425 7.208 -2.099 0.00 0.00 +0.021 A ATOM 37 C UNK A 0 6.145 6.973 -3.271 0.00 0.00 -0.001 A ATOM 38 C UNK A 0 6.558 8.045 -4.062 0.00 0.00 -0.000 A ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 26 29 BRANCH 26 39 ATOM 39 C UNK A 1 -0.421 3.615 -1.125 0.00 0.00 +0.384 C ATOM 40 O UNK A 1 -1.014 3.740 -0.014 0.00 0.00 -0.244 OA ATOM 41 O UNK A 1 -0.871 3.781 -2.292 0.00 0.00 -0.244 OA ENDBRANCH 26 39 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 14 ENDMDL MODEL 2244 REMARK Name = DCSD002494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.602 0.751 -0.488 0.00 0.00 -0.107 N ATOM 2 C LIG 1 1.088 0.804 -1.858 0.00 0.00 +0.473 C ATOM 3 O LIG 1 -0.030 0.407 -2.168 0.00 0.00 -0.209 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 0.812 0.218 0.598 0.00 0.00 +0.464 C ATOM 5 N LIG 1 1.335 0.181 1.899 0.00 0.00 +0.125 N ATOM 6 H LIG 1 2.266 0.519 2.124 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 0.790 -0.191 2.672 0.00 0.00 +0.000 HD BRANCH 4 10 ATOM 8 C LIG 1 -1.408 -0.830 1.325 0.00 0.00 +0.505 C ATOM 9 O LIG 1 -1.163 -0.960 2.517 0.00 0.00 -0.206 OA ATOM 10 N LIG 1 -0.488 -0.270 0.370 0.00 0.00 +0.040 N ATOM 11 H LIG 1 -0.835 -0.227 -0.586 0.00 0.00 +0.000 HD BRANCH 8 12 ATOM 12 O LIG 1 -2.571 -1.188 0.709 0.00 0.00 -0.416 OA BRANCH 12 13 ATOM 13 C LIG 1 -3.570 -1.760 1.558 0.00 0.00 +0.238 C BRANCH 13 17 ATOM 14 C LIG 1 -7.025 -2.722 -0.798 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -6.012 -3.666 -0.626 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -4.889 -3.353 0.140 0.00 0.00 -0.001 A ATOM 17 C LIG 1 -4.779 -2.097 0.734 0.00 0.00 +0.021 A ATOM 18 C LIG 1 -5.791 -1.153 0.563 0.00 0.00 -0.001 A ATOM 19 C LIG 1 -6.914 -1.466 -0.203 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 4 10 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 2.972 1.270 -0.272 0.00 0.00 +0.179 C BRANCH 20 21 ATOM 21 C LIG 1 4.036 0.189 -0.435 0.00 0.00 +0.043 C BRANCH 21 22 ATOM 22 C LIG 1 5.456 0.718 -0.185 0.00 0.00 +0.037 C BRANCH 22 23 ATOM 23 CA LIG 1 6.519 -0.382 -0.292 0.00 0.00 +0.201 C BRANCH 23 24 ATOM 24 N LIG 1 6.811 -0.691 -1.674 0.00 0.00 -0.159 N ATOM 25 H LIG 1 7.194 0.045 -2.258 0.00 0.00 +0.000 HD ATOM 26 C LIG 1 6.597 -1.929 -2.242 0.00 0.00 +0.422 C ATOM 27 O LIG 1 6.141 -2.912 -1.668 0.00 0.00 -0.225 OA BRANCH 26 28 ATOM 28 O LIG 1 6.970 -1.901 -3.557 0.00 0.00 -0.428 OA BRANCH 28 29 ATOM 29 C LIG 1 6.802 -3.126 -4.279 0.00 0.00 +0.237 C BRANCH 29 30 ATOM 30 C LIG 1 7.256 -2.926 -5.695 0.00 0.00 +0.021 A ATOM 31 C LIG 1 8.585 -3.169 -6.042 0.00 0.00 -0.001 A ATOM 32 C LIG 1 9.007 -2.983 -7.358 0.00 0.00 -0.000 A ATOM 33 C LIG 1 8.101 -2.553 -8.327 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.772 -2.310 -7.981 0.00 0.00 -0.000 A ATOM 35 C LIG 1 6.349 -2.497 -6.664 0.00 0.00 -0.001 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 36 ATOM 36 C LIG 1 7.822 -0.043 0.456 0.00 0.00 +0.384 C ATOM 37 OXT LIG 1 8.126 -0.863 1.372 0.00 0.00 -0.244 OA ATOM 38 O LIG 1 8.436 0.992 0.077 0.00 0.00 -0.244 OA ENDBRANCH 23 36 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 BRANCH 2 39 ATOM 39 O LIG 1 1.976 1.339 -2.746 0.00 0.00 -0.418 OA BRANCH 39 40 ATOM 40 C LIG 1 1.535 1.420 -4.106 0.00 0.00 +0.238 C BRANCH 40 41 ATOM 41 C LIG 1 2.626 2.027 -4.939 0.00 0.00 +0.021 A ATOM 42 C LIG 1 3.583 1.208 -5.537 0.00 0.00 -0.001 A ATOM 43 C LIG 1 4.597 1.772 -6.311 0.00 0.00 -0.000 A ATOM 44 C LIG 1 4.655 3.154 -6.487 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.697 3.973 -5.888 0.00 0.00 -0.000 A ATOM 46 C LIG 1 2.683 3.410 -5.114 0.00 0.00 -0.001 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 17 ENDMDL MODEL 2245 REMARK Name = DCSD002495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.537 1.272 -4.009 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -0.065 0.204 -4.047 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 1.882 1.429 -3.738 0.00 0.00 -0.158 N ATOM 4 H LIG 1 2.263 2.372 -3.736 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -0.036 2.493 -4.232 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 -1.437 2.481 -4.527 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 -2.772 6.510 -5.146 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.307 5.756 -6.223 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -1.873 4.446 -6.022 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -1.904 3.890 -4.743 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -2.370 4.644 -3.666 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -2.804 5.954 -3.868 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 C LIG 1 2.777 0.335 -3.458 0.00 0.00 +0.208 C BRANCH 13 14 ATOM 14 C LIG 1 3.847 0.704 -2.439 0.00 0.00 +0.338 C ATOM 15 O LIG 1 3.979 1.840 -1.998 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 4.625 -0.364 -2.104 0.00 0.00 -0.443 OA ATOM 17 C LIG 1 5.669 -0.101 -1.160 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 13 14 BRANCH 13 18 ATOM 18 C LIG 1 3.386 -0.230 -4.739 0.00 0.00 +0.147 C BRANCH 18 19 ATOM 19 C LIG 1 4.303 0.665 -5.586 0.00 0.00 +0.367 C ATOM 20 O LIG 1 4.453 1.855 -5.197 0.00 0.00 -0.246 OA ATOM 21 O LIG 1 4.804 0.083 -6.592 0.00 0.00 -0.246 OA ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 8 ENDMDL MODEL 2246 REMARK Name = DCSD002496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.190 -0.390 -1.003 0.00 0.00 +0.212 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 2.442 -0.827 -0.034 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 2.112 -0.746 1.145 0.00 0.00 -0.225 OA ATOM 4 N UNK A 1 1.602 -0.673 -1.117 0.00 0.00 -0.158 N ATOM 5 H UNK A 1 1.999 -0.765 -2.047 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O UNK A 0 3.711 -1.087 -0.469 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C UNK A 0 4.696 -1.270 0.554 0.00 0.00 +0.237 C BRANCH 7 11 ATOM 8 C UNK A 0 8.493 -2.052 -1.283 0.00 0.00 +0.000 A ATOM 9 C UNK A 0 8.112 -0.740 -0.999 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 6.878 -0.486 -0.402 0.00 0.00 -0.001 A ATOM 11 C UNK A 0 6.024 -1.544 -0.088 0.00 0.00 +0.021 A ATOM 12 C UNK A 0 6.405 -2.856 -0.372 0.00 0.00 -0.001 A ATOM 13 C UNK A 0 7.640 -3.109 -0.969 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C UNK A 1 -0.312 0.568 -2.103 0.00 0.00 +0.385 C ATOM 15 O UNK A 1 0.567 1.306 -2.632 0.00 0.00 -0.244 OA ATOM 16 O UNK A 1 -1.544 0.484 -2.373 0.00 0.00 -0.244 OA ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 C UNK A 1 -0.619 -1.677 -0.815 0.00 0.00 +0.102 C BRANCH 17 18 ATOM 18 S UNK A 1 -0.694 -2.716 -2.311 0.00 0.00 -0.031 S BRANCH 18 19 ATOM 19 C UNK A 1 0.854 -3.557 -2.181 0.00 0.00 +0.370 C ATOM 20 O UNK A 1 1.138 -4.265 -1.222 0.00 0.00 -0.237 OA BRANCH 19 21 ATOM 21 O UNK A 1 1.681 -3.332 -3.247 0.00 0.00 -0.436 OA BRANCH 21 22 ATOM 22 C UNK A 1 2.954 -3.986 -3.199 0.00 0.00 +0.236 C BRANCH 22 23 ATOM 23 C UNK A 1 3.731 -3.636 -4.434 0.00 0.00 +0.021 A ATOM 24 C UNK A 1 4.563 -2.516 -4.440 0.00 0.00 -0.001 A ATOM 25 C UNK A 1 5.285 -2.191 -5.588 0.00 0.00 -0.000 A ATOM 26 C UNK A 1 5.176 -2.984 -6.730 0.00 0.00 +0.000 A ATOM 27 C UNK A 1 4.344 -4.104 -6.724 0.00 0.00 -0.000 A ATOM 28 C UNK A 1 3.622 -4.430 -5.576 0.00 0.00 -0.001 A ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 11 ENDMDL MODEL 2247 REMARK Name = DCSD002497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.624 -2.026 -2.941 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -1.075 -1.171 -2.186 0.00 0.00 -0.225 OA ATOM 3 N GLU A 1 0.304 -2.988 -2.605 0.00 0.00 -0.159 N ATOM 4 H GLU A 1 0.598 -3.641 -3.324 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -0.973 -2.163 -4.255 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -1.936 -1.224 -4.746 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 -2.711 -2.049 -8.884 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -3.478 -2.664 -7.895 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -3.226 -2.396 -6.550 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 -2.207 -1.512 -6.194 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -1.440 -0.896 -7.183 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 -1.692 -1.165 -8.528 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA GLU A 1 0.882 -3.120 -1.286 0.00 0.00 +0.202 C BRANCH 13 14 ATOM 14 C GLU A 1 2.345 -3.587 -1.399 0.00 0.00 +0.384 C ATOM 15 OXT GLU A 1 3.195 -2.743 -0.992 0.00 0.00 -0.244 OA ATOM 16 O GLU A 1 2.533 -4.738 -1.883 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB GLU A 1 0.025 -4.033 -0.398 0.00 0.00 +0.045 C BRANCH 17 18 ATOM 18 CG GLU A 1 0.491 -4.083 1.058 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 CD GLU A 1 0.563 -2.741 1.794 0.00 0.00 +0.365 C ATOM 20 OE2 GLU A 1 -0.347 -1.923 1.475 0.00 0.00 -0.246 OA ATOM 21 OE1 GLU A 1 1.498 -2.612 2.632 0.00 0.00 -0.246 OA ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 8 ENDMDL MODEL 2248 REMARK Name = DCSD002498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.207 2.587 -2.236 0.00 0.00 +0.197 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.539 1.718 -3.336 0.00 0.00 -0.159 N ATOM 3 H LIG 1 1.947 0.907 -3.500 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 3.612 1.922 -4.181 0.00 0.00 +0.422 C ATOM 5 O LIG 1 4.411 2.850 -4.109 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 3.658 0.929 -5.119 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C LIG 1 4.729 1.015 -6.067 0.00 0.00 +0.237 C BRANCH 7 8 ATOM 8 C LIG 1 4.634 -0.142 -7.018 0.00 0.00 +0.021 A ATOM 9 C LIG 1 3.890 -0.020 -8.191 0.00 0.00 -0.001 A ATOM 10 C LIG 1 3.801 -1.095 -9.076 0.00 0.00 -0.000 A ATOM 11 C LIG 1 4.457 -2.291 -8.787 0.00 0.00 +0.000 A ATOM 12 C LIG 1 5.202 -2.413 -7.614 0.00 0.00 -0.000 A ATOM 13 C LIG 1 5.290 -1.338 -6.729 0.00 0.00 -0.001 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 1.634 1.824 -1.049 0.00 0.00 +0.337 C ATOM 15 O LIG 1 1.375 2.363 0.022 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 1.455 0.502 -1.327 0.00 0.00 -0.442 OA BRANCH 16 17 ATOM 17 C LIG 1 0.920 -0.290 -0.261 0.00 0.00 +0.235 C BRANCH 17 21 ATOM 18 C LIG 1 0.537 -4.350 -1.592 0.00 0.00 +0.000 A ATOM 19 C LIG 1 1.719 -3.923 -0.987 0.00 0.00 -0.000 A ATOM 20 C LIG 1 1.843 -2.603 -0.554 0.00 0.00 -0.001 A ATOM 21 C LIG 1 0.786 -1.710 -0.727 0.00 0.00 +0.021 A ATOM 22 C LIG 1 -0.396 -2.137 -1.331 0.00 0.00 -0.001 A ATOM 23 C LIG 1 -0.520 -3.458 -1.764 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 24 ATOM 24 C LIG 1 1.280 3.726 -2.677 0.00 0.00 +0.045 C BRANCH 24 25 ATOM 25 C LIG 1 -0.095 3.258 -3.160 0.00 0.00 +0.116 C BRANCH 25 26 ATOM 26 C LIG 1 -1.021 4.373 -3.659 0.00 0.00 +0.365 C ATOM 27 O LIG 1 -0.495 5.524 -3.645 0.00 0.00 -0.246 OA ATOM 28 O LIG 1 -2.180 4.029 -4.019 0.00 0.00 -0.246 OA ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11 ENDMDL MODEL 2249 REMARK Name = DCSD002499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.621 2.137 -4.649 0.00 0.00 +0.422 C ATOM 2 O LIG 1 2.427 3.281 -5.048 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 2.539 1.718 -3.336 0.00 0.00 -0.159 N ATOM 4 H LIG 1 2.723 0.738 -3.133 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 2.954 1.082 -5.452 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 3.074 1.374 -6.849 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 4.122 -2.219 -8.945 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.780 -1.887 -8.758 0.00 0.00 -0.000 A ATOM 9 C LIG 1 2.440 -0.718 -8.077 0.00 0.00 -0.001 A ATOM 10 C LIG 1 3.441 0.118 -7.582 0.00 0.00 +0.021 A ATOM 11 C LIG 1 4.783 -0.215 -7.769 0.00 0.00 -0.001 A ATOM 12 C LIG 1 5.123 -1.384 -8.451 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 C LIG 1 2.207 2.587 -2.236 0.00 0.00 +0.197 C BRANCH 13 14 ATOM 14 C LIG 1 2.947 2.212 -0.959 0.00 0.00 +0.337 C ATOM 15 O LIG 1 3.660 1.216 -0.875 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 2.719 3.101 0.047 0.00 0.00 -0.443 OA ATOM 17 C LIG 1 3.377 2.820 1.287 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 13 14 BRANCH 13 18 ATOM 18 C LIG 1 0.692 2.658 -2.011 0.00 0.00 +0.045 C BRANCH 18 19 ATOM 19 C LIG 1 0.062 1.329 -1.589 0.00 0.00 +0.116 C BRANCH 19 20 ATOM 20 C LIG 1 -1.460 1.359 -1.411 0.00 0.00 +0.365 C ATOM 21 O LIG 1 -1.989 2.475 -1.687 0.00 0.00 -0.246 OA ATOM 22 O LIG 1 -2.007 0.293 -1.017 0.00 0.00 -0.246 OA ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 9 ENDMDL MODEL 2250 REMARK Name = DCSD002501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 2.435 -0.060 -2.028 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 2.100 0.790 -2.847 0.00 0.00 -0.225 OA ATOM 3 N HIS A 1 1.602 -0.673 -1.117 0.00 0.00 -0.159 N ATOM 4 H HIS A 1 2.004 -1.364 -0.490 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 3.706 -0.541 -1.887 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 4.685 0.011 -2.775 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 8.491 -1.794 -1.958 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 7.632 -2.370 -2.895 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 6.395 -1.782 -3.160 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 6.016 -0.620 -2.489 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 6.875 -0.045 -1.552 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 8.112 -0.632 -1.287 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA HIS A 1 0.190 -0.390 -1.003 0.00 0.00 +0.207 C BRANCH 13 14 ATOM 14 C HIS A 1 -0.412 -1.748 -0.620 0.00 0.00 +0.385 C ATOM 15 OXT HIS A 1 -1.184 -2.276 -1.468 0.00 0.00 -0.244 OA ATOM 16 O HIS A 1 -0.059 -2.177 0.517 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB HIS A 1 -0.007 0.751 -0.004 0.00 0.00 +0.081 C BRANCH 17 18 ATOM 18 CG HIS A 1 -1.447 1.151 0.149 0.00 0.00 +0.082 A ATOM 19 ND1 HIS A 1 -2.242 0.550 1.093 0.00 0.00 -0.227 NA ATOM 20 CE1 HIS A 1 -3.417 1.124 0.956 0.00 0.00 +0.199 A ATOM 21 NE2 HIS A 1 -3.409 2.066 -0.035 0.00 0.00 -0.221 N ATOM 22 HE2 HIS A 1 -4.192 2.637 -0.324 0.00 0.00 +0.000 HD ATOM 23 CD2 HIS A 1 -2.149 2.094 -0.563 0.00 0.00 +0.115 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 2251 REMARK Name = DCSD002502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 0.275 -5.663 0.856 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 1.028 -5.652 -0.113 0.00 0.00 -0.225 OA ATOM 3 N LEU A 1 0.258 -4.736 1.874 0.00 0.00 -0.165 N ATOM 4 H LEU A 1 -0.416 -4.858 2.621 0.00 0.00 +0.062 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -0.681 -6.612 1.085 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -0.780 -7.649 0.102 0.00 0.00 +0.818 C BRANCH 6 10 ATOM 7 C UNK A 0 -3.896 -10.367 1.243 0.00 0.00 +0.006 A ATOM 8 C UNK A 0 -4.192 -9.265 0.441 0.00 0.00 +0.000 A ATOM 9 C UNK A 0 -3.178 -8.381 0.070 0.00 0.00 +0.005 A ATOM 10 C UNK A 0 -1.870 -8.600 0.501 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -1.575 -9.703 1.302 0.00 0.00 +0.062 A ATOM 12 C UNK A 0 -2.588 -10.586 1.673 0.00 0.00 +0.062 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA LEU A 1 1.149 -3.596 1.935 0.00 0.00 +0.278 C BRANCH 13 14 ATOM 14 C LEU A 1 2.457 -3.991 2.640 0.00 0.00 +0.070 C ATOM 15 OXT LEU A 1 3.500 -3.959 1.928 0.00 0.00 -0.547 OA ATOM 16 O LEU A 1 2.327 -4.290 3.861 0.00 0.00 -0.547 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB LEU A 1 0.444 -2.415 2.617 0.00 0.00 +0.096 C BRANCH 17 18 ATOM 18 CG LEU A 1 -0.911 -2.018 1.996 0.00 0.00 +0.003 C ATOM 19 CD2 LEU A 1 -1.588 -0.874 2.753 0.00 0.00 +0.000 C ATOM 20 CD1 LEU A 1 -0.710 -1.618 0.531 0.00 0.00 +0.006 C ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 2252 REMARK Name = DCSD002503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 2.390 -0.176 1.072 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 2.065 1.007 1.055 0.00 0.00 -0.225 OA ATOM 3 N LYS A 1 2.564 -0.979 -0.035 0.00 0.00 -0.159 N ATOM 4 H LYS A 1 2.835 -1.946 0.113 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 2.635 -0.897 2.206 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 2.492 -0.186 3.441 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 3.358 -2.844 6.695 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 4.381 -2.093 6.117 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 4.100 -1.228 5.059 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 2.795 -1.116 4.579 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 1.772 -1.867 5.157 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 2.053 -2.731 6.215 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA LYS A 1 2.381 -0.522 -1.394 0.00 0.00 +0.201 C BRANCH 13 14 ATOM 14 C LYS A 1 3.382 -1.229 -2.327 0.00 0.00 +0.384 C ATOM 15 OXT LYS A 1 4.446 -1.651 -1.795 0.00 0.00 -0.244 OA ATOM 16 O LYS A 1 3.011 -1.296 -3.535 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB LYS A 1 0.923 -0.688 -1.838 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 CG LYS A 1 0.469 -2.153 -1.841 0.00 0.00 +0.004 C BRANCH 18 19 ATOM 19 CD LYS A 1 -1.008 -2.273 -2.230 0.00 0.00 +0.021 C BRANCH 19 20 ATOM 20 CE LYS A 1 -1.477 -3.723 -2.300 0.00 0.00 +0.109 C BRANCH 20 21 ATOM 21 NZ LYS A 1 -2.856 -3.838 -2.688 0.00 0.00 -0.131 NA ATOM 22 HZ1 LYS A 1 -3.171 -4.681 -3.144 0.00 0.00 +0.000 HD ATOM 23 HZ2 LYS A 1 -3.527 -3.179 -2.324 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 10 ENDMDL MODEL 2253 REMARK Name = DCSD002504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 2.390 -0.176 1.072 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 2.065 1.007 1.055 0.00 0.00 -0.225 OA ATOM 3 N LYS A 1 2.564 -0.979 -0.035 0.00 0.00 -0.159 N ATOM 4 H LYS A 1 2.835 -1.946 0.113 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 2.635 -0.897 2.206 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 2.492 -0.186 3.441 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 3.358 -2.844 6.695 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 4.381 -2.093 6.117 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 4.100 -1.228 5.059 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 2.795 -1.116 4.579 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 1.772 -1.867 5.157 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 2.053 -2.731 6.215 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA LYS A 1 2.381 -0.522 -1.394 0.00 0.00 +0.201 C BRANCH 13 14 ATOM 14 C LYS A 1 3.382 -1.229 -2.327 0.00 0.00 +0.384 C ATOM 15 OXT LYS A 1 4.446 -1.651 -1.795 0.00 0.00 -0.244 OA ATOM 16 O LYS A 1 3.011 -1.296 -3.535 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB LYS A 1 0.923 -0.688 -1.838 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 CG LYS A 1 0.469 -2.153 -1.841 0.00 0.00 +0.004 C BRANCH 18 19 ATOM 19 CD LYS A 1 -1.008 -2.273 -2.230 0.00 0.00 +0.021 C BRANCH 19 20 ATOM 20 CE LYS A 1 -1.477 -3.723 -2.300 0.00 0.00 +0.109 C BRANCH 20 21 ATOM 21 NZ LYS A 1 -2.856 -3.838 -2.688 0.00 0.00 -0.131 NA ATOM 22 HZ1 LYS A 1 -3.171 -4.681 -3.144 0.00 0.00 +0.000 HD ATOM 23 HZ2 LYS A 1 -3.527 -3.179 -2.324 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 10 ENDMDL MODEL 2254 REMARK Name = DCSD002505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N PHE A 1 1.602 -0.673 -1.117 0.00 0.00 -0.159 N ATOM 2 H PHE A 1 1.903 -1.641 -1.048 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 2.564 0.295 -1.314 0.00 0.00 +0.422 C ATOM 4 O UNK A 0 2.357 1.500 -1.417 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA PHE A 1 0.190 -0.390 -1.003 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 C PHE A 1 -0.468 -1.610 -1.662 0.00 0.00 +0.385 C ATOM 7 OXT PHE A 1 -1.108 -1.391 -2.728 0.00 0.00 -0.244 OA ATOM 8 O PHE A 1 -0.290 -2.700 -1.044 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB PHE A 1 -0.149 -0.141 0.468 0.00 0.00 +0.060 C BRANCH 9 13 ATOM 10 CZ PHE A 1 -4.278 0.856 1.081 0.00 0.00 +0.000 A ATOM 11 CE2 PHE A 1 -3.869 -0.477 1.118 0.00 0.00 -0.000 A ATOM 12 CD2 PHE A 1 -2.527 -0.801 0.919 0.00 0.00 -0.004 A ATOM 13 CG PHE A 1 -1.594 0.208 0.682 0.00 0.00 -0.020 A ATOM 14 CD1 PHE A 1 -2.003 1.541 0.645 0.00 0.00 -0.004 A ATOM 15 CE1 PHE A 1 -3.345 1.865 0.844 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 16 ATOM 16 O UNK A 0 3.798 -0.289 -1.379 0.00 0.00 -0.428 OA BRANCH 16 17 ATOM 17 C UNK A 0 4.900 0.603 -1.582 0.00 0.00 +0.237 C BRANCH 17 18 ATOM 18 C UNK A 0 6.171 -0.193 -1.629 0.00 0.00 +0.021 A ATOM 19 C UNK A 0 6.641 -0.686 -2.846 0.00 0.00 -0.001 A ATOM 20 C UNK A 0 7.822 -1.426 -2.890 0.00 0.00 -0.000 A ATOM 21 C UNK A 0 8.534 -1.674 -1.717 0.00 0.00 +0.000 A ATOM 22 C UNK A 0 8.065 -1.181 -0.499 0.00 0.00 -0.000 A ATOM 23 C UNK A 0 6.884 -0.441 -0.455 0.00 0.00 -0.001 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 7 ENDMDL MODEL 2255 REMARK Name = DCSD002506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.104 -1.115 -0.942 0.00 0.00 +0.406 C ATOM 2 O LIG 1 -2.910 -1.202 0.269 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -2.103 -1.180 -1.899 0.00 0.00 -0.239 N ATOM 4 C LIG 1 -0.724 -1.530 -1.590 0.00 0.00 +0.158 C ATOM 5 C LIG 1 -0.119 -1.925 -2.933 0.00 0.00 +0.031 C ATOM 6 C LIG 1 -0.922 -1.105 -3.941 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -2.318 -1.078 -3.339 0.00 0.00 +0.097 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -0.074 -0.303 -1.025 0.00 0.00 +0.279 C ATOM 9 O LIG 1 -0.680 0.759 -0.903 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 1.246 -0.482 -0.684 0.00 0.00 -0.086 N ATOM 11 H LIG 1 1.814 0.261 -0.290 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.668 -1.392 -0.833 0.00 0.00 +0.000 HD ENDBRANCH 4 8 BRANCH 1 13 ATOM 13 O LIG 1 -4.340 -0.939 -1.504 0.00 0.00 -0.429 OA BRANCH 13 14 ATOM 14 C LIG 1 -5.439 -0.858 -0.590 0.00 0.00 +0.237 C BRANCH 14 18 ATOM 15 C LIG 1 -9.069 -0.311 -2.811 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -8.620 -1.598 -2.514 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -7.440 -1.775 -1.792 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -6.709 -0.666 -1.367 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -7.158 0.621 -1.664 0.00 0.00 -0.001 A ATOM 20 C LIG 1 -8.338 0.798 -2.386 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 2256 REMARK Name = DCSD002507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -3.361 2.991 -1.450 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -3.598 4.061 -0.899 0.00 0.00 -0.225 OA ATOM 3 N THR A 1 -2.544 1.995 -0.963 0.00 0.00 -0.156 N ATOM 4 H THR A 1 -2.430 1.154 -1.517 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -3.877 2.610 -2.657 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -4.751 3.552 -3.288 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 -6.111 1.921 -7.016 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -6.835 1.688 -5.847 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -6.393 2.218 -4.635 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 -5.227 2.982 -4.592 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -4.503 3.216 -5.761 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 -4.945 2.686 -6.973 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA THR A 1 -1.839 2.083 0.299 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C THR A 1 -0.513 2.852 0.124 0.00 0.00 +0.387 C ATOM 15 OXT THR A 1 -0.466 3.961 0.733 0.00 0.00 -0.244 OA ATOM 16 O THR A 1 0.372 2.298 -0.585 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 CB THR A 1 -1.710 0.704 0.965 0.00 0.00 +0.183 C ATOM 18 CG2 THR A 1 -3.035 0.197 1.527 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 19 OG1 THR A 1 -1.223 -0.242 0.014 0.00 0.00 -0.221 OA ATOM 20 HG1 THR A 1 -0.385 0.112 -0.321 0.00 0.00 +0.000 HD ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 2257 REMARK Name = DCSD002508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TRP A 1 -1.917 1.614 -2.974 0.00 0.00 +0.205 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 -3.313 0.917 -1.034 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -3.151 -0.292 -1.163 0.00 0.00 -0.225 OA ATOM 4 N TRP A 1 -2.771 1.894 -1.840 0.00 0.00 -0.159 N ATOM 5 H TRP A 1 -2.981 2.863 -1.627 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O UNK A 0 -4.068 1.498 -0.054 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C UNK A 0 -4.698 0.599 0.865 0.00 0.00 +0.237 C BRANCH 7 11 ATOM 8 C UNK A 0 -6.942 2.870 3.730 0.00 0.00 +0.000 A ATOM 9 C UNK A 0 -7.547 2.447 2.547 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 -6.818 1.709 1.616 0.00 0.00 -0.001 A ATOM 11 C UNK A 0 -5.482 1.393 1.867 0.00 0.00 +0.021 A ATOM 12 C UNK A 0 -4.877 1.817 3.051 0.00 0.00 -0.001 A ATOM 13 C UNK A 0 -5.607 2.555 3.982 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C TRP A 1 -2.168 2.647 -4.088 0.00 0.00 +0.385 C ATOM 15 OXT TRP A 1 -2.659 2.161 -5.149 0.00 0.00 -0.244 OA ATOM 16 O TRP A 1 -1.868 3.844 -3.824 0.00 0.00 -0.244 OA ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 CB TRP A 1 -0.444 1.518 -2.538 0.00 0.00 +0.061 C BRANCH 17 18 ATOM 18 CG TRP A 1 0.474 1.147 -3.636 0.00 0.00 +0.001 C ATOM 19 CD2 TRP A 1 0.470 -0.070 -4.386 0.00 0.00 +0.015 C ATOM 20 CE2 TRP A 1 1.478 0.032 -5.276 0.00 0.00 +0.081 C ATOM 21 NE1 TRP A 1 2.117 1.127 -5.201 0.00 0.00 -0.244 NA ATOM 22 CZ2 TRP A 1 1.823 -1.043 -6.268 0.00 0.00 +0.019 C ATOM 23 CH2 TRP A 1 0.904 -2.237 -6.138 0.00 0.00 +0.002 C ATOM 24 CZ3 TRP A 1 -0.084 -2.276 -5.228 0.00 0.00 +0.000 C ATOM 25 CE3 TRP A 1 -0.306 -1.160 -4.327 0.00 0.00 +0.001 C ATOM 26 CD1 TRP A 1 1.493 1.822 -4.181 0.00 0.00 +0.095 C ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 7 ENDMDL MODEL 2258 REMARK Name = DCSD002509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.451 -0.816 -3.429 0.00 0.00 +0.556 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.414 -0.594 -1.969 0.00 0.00 -0.001 C ATOM 3 C LIG 1 1.114 0.201 -1.144 0.00 0.00 +0.014 C ATOM 4 C LIG 1 0.627 0.141 0.295 0.00 0.00 +0.132 C ATOM 5 N LIG 1 -0.577 -0.674 0.102 0.00 0.00 -0.243 N ATOM 6 C LIG 1 -1.537 -1.120 1.242 0.00 0.00 +0.421 C ATOM 7 O LIG 1 -1.262 -0.762 2.376 0.00 0.00 -0.223 OA ATOM 8 C LIG 1 0.454 1.521 0.862 0.00 0.00 +0.018 C ATOM 9 C LIG 1 1.200 2.534 0.381 0.00 0.00 +0.008 C ATOM 10 C LIG 1 2.133 2.325 -0.718 0.00 0.00 +0.063 C ATOM 11 C LIG 1 2.087 1.213 -1.473 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -0.656 -1.105 -1.099 0.00 0.00 +0.225 C BRANCH 6 13 ATOM 13 O LIG 1 -2.594 -1.864 0.831 0.00 0.00 -0.440 OA BRANCH 13 14 ATOM 14 C LIG 1 -3.492 -2.273 1.866 0.00 0.00 +0.138 C ATOM 15 C LIG 1 -2.720 -3.131 2.868 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -4.609 -3.084 1.213 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -4.058 -1.024 2.541 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 CA LIG 1 -0.797 -0.293 -4.163 0.00 0.00 +0.282 C BRANCH 18 21 ATOM 19 C LIG 1 -2.113 1.616 -3.255 0.00 0.00 +0.422 C ATOM 20 O LIG 1 -3.061 0.958 -2.841 0.00 0.00 -0.225 OA ATOM 21 N LIG 1 -0.999 1.114 -3.892 0.00 0.00 -0.164 N ATOM 22 H LIG 1 -0.281 1.767 -4.187 0.00 0.00 +0.062 HD BRANCH 19 23 ATOM 23 O LIG 1 -2.007 2.974 -3.149 0.00 0.00 -0.428 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.100 3.638 -2.504 0.00 0.00 +0.243 C BRANCH 24 28 ATOM 25 C LIG 1 -2.312 3.863 1.708 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.889 4.889 0.863 0.00 0.00 -0.000 A ATOM 27 C LIG 1 -2.146 4.816 -0.506 0.00 0.00 -0.001 A ATOM 28 C LIG 1 -2.825 3.716 -1.031 0.00 0.00 +0.021 A ATOM 29 C LIG 1 -3.247 2.690 -0.186 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -2.990 2.763 1.183 0.00 0.00 -0.000 A ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 18 21 BRANCH 18 31 ATOM 31 C LIG 1 -0.772 -0.536 -5.683 0.00 0.00 +0.071 C ATOM 32 OXT LIG 1 -1.728 -1.244 -6.114 0.00 0.00 -0.547 OA ATOM 33 O LIG 1 0.180 -0.007 -6.322 0.00 0.00 -0.547 OA ENDBRANCH 18 31 ENDBRANCH 1 18 TORSDOF 9 ENDMDL MODEL 2259 REMARK Name = DCSD002510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TRP A 1 -1.917 1.614 -2.974 0.00 0.00 +0.205 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 -3.313 0.917 -1.034 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -3.151 -0.292 -1.163 0.00 0.00 -0.225 OA ATOM 4 N TRP A 1 -2.771 1.894 -1.840 0.00 0.00 -0.159 N ATOM 5 H TRP A 1 -2.981 2.863 -1.627 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O UNK A 0 -4.068 1.498 -0.054 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C UNK A 0 -4.698 0.599 0.865 0.00 0.00 +0.237 C BRANCH 7 11 ATOM 8 C UNK A 0 -6.942 2.870 3.730 0.00 0.00 +0.000 A ATOM 9 C UNK A 0 -7.547 2.447 2.547 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 -6.818 1.709 1.616 0.00 0.00 -0.001 A ATOM 11 C UNK A 0 -5.482 1.393 1.867 0.00 0.00 +0.021 A ATOM 12 C UNK A 0 -4.877 1.817 3.051 0.00 0.00 -0.001 A ATOM 13 C UNK A 0 -5.607 2.555 3.982 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C TRP A 1 -2.168 2.647 -4.088 0.00 0.00 +0.385 C ATOM 15 OXT TRP A 1 -2.659 2.161 -5.149 0.00 0.00 -0.244 OA ATOM 16 O TRP A 1 -1.868 3.844 -3.824 0.00 0.00 -0.244 OA ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 CB TRP A 1 -0.444 1.518 -2.538 0.00 0.00 +0.061 C BRANCH 17 18 ATOM 18 CG TRP A 1 0.474 1.147 -3.636 0.00 0.00 +0.001 C ATOM 19 CD2 TRP A 1 0.470 -0.070 -4.386 0.00 0.00 +0.015 C ATOM 20 CE2 TRP A 1 1.478 0.032 -5.276 0.00 0.00 +0.081 C ATOM 21 NE1 TRP A 1 2.117 1.127 -5.201 0.00 0.00 -0.244 NA ATOM 22 CZ2 TRP A 1 1.823 -1.043 -6.268 0.00 0.00 +0.019 C ATOM 23 CH2 TRP A 1 0.904 -2.237 -6.138 0.00 0.00 +0.002 C ATOM 24 CZ3 TRP A 1 -0.084 -2.276 -5.228 0.00 0.00 +0.000 C ATOM 25 CE3 TRP A 1 -0.306 -1.160 -4.327 0.00 0.00 +0.001 C ATOM 26 CD1 TRP A 1 1.493 1.822 -4.181 0.00 0.00 +0.095 C ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 7 ENDMDL MODEL 2260 REMARK Name = DCSD002511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 2.732 0.961 8.905 0.00 0.00 +0.202 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 4.838 1.594 10.073 0.00 0.00 +0.422 C ATOM 3 O LIG 1 5.606 1.001 9.322 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 3.486 1.651 9.984 0.00 0.00 -0.164 N ATOM 5 H LIG 1 2.981 2.173 10.666 0.00 0.00 +0.006 HD BRANCH 2 6 ATOM 6 O LIG 1 5.226 2.323 11.161 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C LIG 1 6.636 2.373 11.409 0.00 0.00 +0.243 C BRANCH 7 11 ATOM 8 C LIG 1 7.359 4.757 14.902 0.00 0.00 +0.000 A ATOM 9 C LIG 1 7.155 3.382 15.025 0.00 0.00 -0.000 A ATOM 10 C LIG 1 6.920 2.608 13.889 0.00 0.00 -0.001 A ATOM 11 C LIG 1 6.889 3.207 12.630 0.00 0.00 +0.021 A ATOM 12 C LIG 1 7.093 4.582 12.507 0.00 0.00 -0.001 A ATOM 13 C LIG 1 7.328 5.356 13.643 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C LIG 1 1.433 0.532 9.603 0.00 0.00 +0.071 C ATOM 15 OXT LIG 1 1.248 -0.711 9.722 0.00 0.00 -0.547 OA ATOM 16 O LIG 1 0.695 1.491 9.973 0.00 0.00 -0.547 OA ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 C LIG 1 2.583 1.906 7.707 0.00 0.00 +0.259 C BRANCH 17 18 ATOM 18 C LIG 1 1.873 1.285 6.552 0.00 0.00 -0.020 A ATOM 19 C LIG 1 0.485 1.385 6.451 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -0.179 0.804 5.371 0.00 0.00 +0.099 A ATOM 21 C LIG 1 0.544 0.123 4.391 0.00 0.00 +0.138 A ATOM 22 C LIG 1 1.932 0.024 4.492 0.00 0.00 +0.043 A ATOM 23 C LIG 1 2.596 0.604 5.573 0.00 0.00 -0.001 A BRANCH 21 24 ATOM 24 O LIG 1 -0.106 -0.445 3.332 0.00 0.00 -0.483 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.536 -1.797 3.497 0.00 0.00 +0.133 C ATOM 26 C LIG 1 0.691 -2.670 3.751 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -1.238 -2.217 2.207 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -1.503 -1.859 4.679 0.00 0.00 +0.688 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 2261 REMARK Name = DCSD002512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.919 0.640 -3.918 0.00 0.00 +0.229 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 0.972 3.009 -4.683 0.00 0.00 +0.422 C ATOM 3 O LIG 1 0.188 2.880 -5.617 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 1.375 2.004 -3.826 0.00 0.00 -0.156 N ATOM 5 H LIG 1 2.033 2.240 -3.087 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O LIG 1 1.579 4.184 -4.337 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C LIG 1 1.250 5.319 -5.146 0.00 0.00 +0.237 C BRANCH 7 11 ATOM 8 C LIG 1 3.381 8.744 -3.685 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.955 7.928 -4.660 0.00 0.00 -0.000 A ATOM 10 C LIG 1 3.262 6.815 -5.135 0.00 0.00 -0.001 A ATOM 11 C LIG 1 1.994 6.517 -4.635 0.00 0.00 +0.021 A ATOM 12 C LIG 1 1.420 7.333 -3.660 0.00 0.00 -0.001 A ATOM 13 C LIG 1 2.113 8.446 -3.185 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C LIG 1 0.797 -0.015 -2.549 0.00 0.00 +0.340 C ATOM 15 O LIG 1 1.141 0.547 -1.514 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 0.280 -1.273 -2.624 0.00 0.00 -0.443 OA ATOM 17 C LIG 1 0.141 -1.964 -1.378 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 18 ATOM 18 C LIG 1 1.821 -0.174 -4.839 0.00 0.00 +0.208 C BRANCH 18 19 ATOM 19 O LIG 1 3.123 -0.289 -4.274 0.00 0.00 -0.218 OA BRANCH 19 20 ATOM 20 S LIG 1 4.263 -1.125 -5.091 0.00 0.00 +0.114 S ATOM 21 O LIG 1 3.861 -2.518 -5.119 0.00 0.00 -0.142 OA ATOM 22 O LIG 1 4.596 -0.408 -6.307 0.00 0.00 -0.142 OA BRANCH 20 23 ATOM 23 C LIG 1 5.692 -1.020 -4.060 0.00 0.00 +0.134 A ATOM 24 C LIG 1 6.593 0.032 -4.221 0.00 0.00 +0.021 A ATOM 25 C LIG 1 7.723 0.114 -3.407 0.00 0.00 -0.003 A ATOM 26 C LIG 1 7.952 -0.857 -2.433 0.00 0.00 -0.022 A ATOM 27 C LIG 1 9.160 -0.769 -1.562 0.00 0.00 +0.031 C ATOM 28 C LIG 1 7.051 -1.910 -2.272 0.00 0.00 -0.003 A ATOM 29 C LIG 1 5.921 -1.992 -3.085 0.00 0.00 +0.021 A ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 10 ENDMDL MODEL 2262 REMARK Name = DCSD002513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.412 -3.532 3.381 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -3.486 -3.198 3.870 0.00 0.00 -0.225 OA ATOM 3 N UNK A 1 -1.630 -2.761 2.548 0.00 0.00 -0.156 N ATOM 4 H UNK A 1 -0.759 -3.154 2.209 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.808 -4.741 3.587 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -2.511 -5.652 4.439 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 -0.243 -9.278 4.783 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -0.035 -8.236 5.688 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -0.773 -7.058 5.575 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 -1.718 -6.921 4.559 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -1.926 -7.962 3.655 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 -1.189 -9.141 3.767 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 C UNK A 1 -1.984 -1.422 2.131 0.00 0.00 +0.230 C BRANCH 13 14 ATOM 14 C UNK A 1 -1.540 -1.149 0.681 0.00 0.00 +0.387 C ATOM 15 O UNK A 1 -1.357 0.060 0.369 0.00 0.00 -0.244 OA ATOM 16 O UNK A 1 -1.425 -2.183 -0.040 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C UNK A 1 -1.517 -0.406 3.170 0.00 0.00 +0.175 C BRANCH 17 18 ATOM 18 O UNK A 1 -0.101 -0.353 3.240 0.00 0.00 -0.356 OA BRANCH 18 19 ATOM 19 C UNK A 1 0.335 0.597 4.212 0.00 0.00 +0.093 C ATOM 20 C UNK A 1 -0.182 1.977 3.809 0.00 0.00 +0.030 C ATOM 21 C UNK A 1 1.862 0.578 4.222 0.00 0.00 +0.030 C ATOM 22 C UNK A 1 -0.216 0.186 5.576 0.00 0.00 +0.030 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 8 ENDMDL MODEL 2263 REMARK Name = DCSD002514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.412 -3.532 3.381 0.00 0.00 +0.422 C ATOM 2 O UNK A 0 -3.486 -3.198 3.870 0.00 0.00 -0.225 OA ATOM 3 N UNK A 1 -1.630 -2.761 2.548 0.00 0.00 -0.156 N ATOM 4 H UNK A 1 -0.759 -3.154 2.209 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O UNK A 0 -1.808 -4.741 3.587 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C UNK A 0 -2.511 -5.652 4.439 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C UNK A 0 -0.243 -9.278 4.783 0.00 0.00 +0.000 A ATOM 8 C UNK A 0 -0.035 -8.236 5.688 0.00 0.00 -0.000 A ATOM 9 C UNK A 0 -0.773 -7.058 5.575 0.00 0.00 -0.001 A ATOM 10 C UNK A 0 -1.718 -6.921 4.559 0.00 0.00 +0.021 A ATOM 11 C UNK A 0 -1.926 -7.962 3.655 0.00 0.00 -0.001 A ATOM 12 C UNK A 0 -1.189 -9.141 3.767 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 C UNK A 1 -1.984 -1.422 2.131 0.00 0.00 +0.230 C BRANCH 13 14 ATOM 14 C UNK A 1 -1.540 -1.149 0.681 0.00 0.00 +0.387 C ATOM 15 O UNK A 1 -1.357 0.060 0.369 0.00 0.00 -0.244 OA ATOM 16 O UNK A 1 -1.425 -2.183 -0.040 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C UNK A 1 -1.517 -0.406 3.170 0.00 0.00 +0.175 C BRANCH 17 18 ATOM 18 O UNK A 1 -0.101 -0.353 3.240 0.00 0.00 -0.356 OA BRANCH 18 19 ATOM 19 C UNK A 1 0.335 0.597 4.212 0.00 0.00 +0.093 C ATOM 20 C UNK A 1 -0.182 1.977 3.809 0.00 0.00 +0.030 C ATOM 21 C UNK A 1 1.862 0.578 4.222 0.00 0.00 +0.030 C ATOM 22 C UNK A 1 -0.216 0.186 5.576 0.00 0.00 +0.030 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 8 ENDMDL MODEL 2264 REMARK Name = DCSD002515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.863 -1.635 1.312 0.00 0.00 +0.199 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 3.852 -0.707 2.488 0.00 0.00 +0.422 C ATOM 3 O LIG 1 4.021 -1.648 3.256 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 2.858 -0.615 1.535 0.00 0.00 -0.159 N ATOM 5 H LIG 1 2.825 0.221 0.957 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O LIG 1 4.632 0.414 2.452 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C LIG 1 5.711 0.455 3.393 0.00 0.00 +0.237 C BRANCH 7 11 ATOM 8 C LIG 1 7.856 4.138 2.904 0.00 0.00 +0.000 A ATOM 9 C LIG 1 6.782 4.069 3.792 0.00 0.00 -0.000 A ATOM 10 C LIG 1 6.085 2.871 3.950 0.00 0.00 -0.001 A ATOM 11 C LIG 1 6.462 1.743 3.222 0.00 0.00 +0.021 A ATOM 12 C LIG 1 7.535 1.812 2.334 0.00 0.00 -0.001 A ATOM 13 C LIG 1 8.233 3.010 2.175 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C LIG 1 1.375 -1.687 -0.153 0.00 0.00 +0.031 C ATOM 15 C LIG 1 2.537 -1.907 -1.127 0.00 0.00 +0.002 C ATOM 16 C LIG 1 0.580 -0.441 -0.558 0.00 0.00 +0.002 C ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 C LIG 1 0.684 -1.486 2.270 0.00 0.00 +0.360 C ATOM 18 O LIG 1 -0.228 -2.306 2.329 0.00 0.00 -0.246 OA BRANCH 17 19 ATOM 19 O LIG 1 0.778 -0.357 3.028 0.00 0.00 -0.335 OA BRANCH 19 20 ATOM 20 N LIG 1 -0.318 -0.230 3.910 0.00 0.00 -0.062 N ATOM 21 C LIG 1 -1.423 0.485 3.574 0.00 0.00 +0.264 C ATOM 22 O LIG 1 -1.645 1.107 2.547 0.00 0.00 -0.272 OA ATOM 23 C LIG 1 -2.377 0.365 4.732 0.00 0.00 +0.098 C ATOM 24 C LIG 1 -1.627 -0.457 5.782 0.00 0.00 +0.098 C ATOM 25 C LIG 1 -0.289 -0.757 5.162 0.00 0.00 +0.264 C ATOM 26 O LIG 1 0.614 -1.369 5.711 0.00 0.00 -0.272 OA ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 2265 REMARK Name = DCSD002516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.492 -0.611 -1.200 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -2.832 -1.736 -1.528 0.00 0.00 -0.186 NA ATOM 3 C LIG 1 -1.514 -1.726 -1.243 0.00 0.00 +0.279 A ATOM 4 C LIG 1 -0.857 -0.657 -0.656 0.00 0.00 +0.069 A ATOM 5 C LIG 1 0.613 -0.701 -0.368 0.00 0.00 +0.129 C ATOM 6 N LIG 1 1.136 0.514 0.273 0.00 0.00 -0.241 N ATOM 7 C LIG 1 0.447 1.768 -0.033 0.00 0.00 +0.103 C ATOM 8 C LIG 1 -1.038 1.656 0.289 0.00 0.00 +0.067 C ATOM 9 C LIG 1 2.325 0.526 1.010 0.00 0.00 +0.405 C ATOM 10 O LIG 1 2.793 1.522 1.560 0.00 0.00 -0.226 OA ATOM 11 C LIG 1 -1.648 0.452 -0.374 0.00 0.00 +0.065 A ATOM 12 N LIG 1 -2.975 0.494 -0.631 0.00 0.00 -0.228 NA ENDROOT BRANCH 3 13 ATOM 13 O LIG 1 -0.818 -2.861 -1.567 0.00 0.00 -0.265 OA ATOM 14 H LIG 1 -1.416 -3.509 -1.965 0.00 0.00 +0.000 HD ENDBRANCH 3 13 BRANCH 9 15 ATOM 15 O LIG 1 2.928 -0.704 1.051 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 4.157 -0.780 1.781 0.00 0.00 +0.210 C ATOM 17 C LIG 1 4.679 -2.200 1.723 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 9 15 TORSDOF 3 ENDMDL MODEL 2266 REMARK Name = DCSD002517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.184 0.737 1.423 0.00 0.00 +0.267 C ATOM 2 O LIG 1 1.547 1.780 1.487 0.00 0.00 -0.271 OA ATOM 3 N LIG 1 3.552 0.619 1.421 0.00 0.00 -0.125 N ATOM 4 H LIG 1 4.193 1.403 1.472 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 3.942 -0.697 1.339 0.00 0.00 +0.346 C ATOM 6 O LIG 1 5.090 -1.121 1.318 0.00 0.00 -0.249 OA ATOM 7 N LIG 1 2.778 -1.461 1.287 0.00 0.00 -0.181 N ATOM 8 H LIG 1 2.784 -2.475 1.224 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 1.567 -0.663 1.332 0.00 0.00 +0.154 C ATOM 10 C LIG 1 0.732 -0.967 2.581 0.00 0.00 +0.051 C ATOM 11 C LIG 1 0.002 -2.304 2.461 0.00 0.00 +0.099 C ATOM 12 N LIG 1 -0.762 -2.371 1.215 0.00 0.00 -0.246 N ATOM 13 C LIG 1 0.013 -2.148 -0.011 0.00 0.00 +0.099 C ATOM 14 C LIG 1 -2.128 -2.666 1.236 0.00 0.00 +0.405 C ATOM 15 O LIG 1 -2.780 -2.854 2.261 0.00 0.00 -0.226 OA ATOM 16 C LIG 1 0.744 -0.807 0.046 0.00 0.00 +0.051 C ENDROOT BRANCH 14 17 ATOM 17 O LIG 1 -2.675 -2.725 -0.019 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 -4.074 -3.022 -0.084 0.00 0.00 +0.138 C ATOM 19 C LIG 1 -4.310 -4.394 0.546 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -4.474 -3.032 -1.558 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.837 -1.937 0.674 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 14 17 TORSDOF 2 ENDMDL MODEL 2267 REMARK Name = DCSD002518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.765 -1.291 -0.204 0.00 0.00 +0.122 A ATOM 2 N LIG 1 0.561 -1.853 0.940 0.00 0.00 -0.210 NA ATOM 3 C LIG 1 -0.439 -1.400 1.813 0.00 0.00 +0.222 A ATOM 4 N LIG 1 -1.256 -0.389 1.580 0.00 0.00 -0.193 NA ATOM 5 C LIG 1 -1.115 0.266 0.398 0.00 0.00 +0.187 A ATOM 6 N LIG 1 -1.801 1.276 -0.036 0.00 0.00 -0.172 NA ATOM 7 C LIG 1 -1.303 1.601 -1.283 0.00 0.00 +0.352 C ATOM 8 O LIG 1 -1.601 2.461 -2.093 0.00 0.00 -0.244 OA ATOM 9 N LIG 1 -0.133 0.586 -1.589 0.00 0.00 -0.274 N ATOM 10 C LIG 1 0.619 0.639 -2.831 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -0.088 -0.161 -0.555 0.00 0.00 +0.119 A ENDROOT BRANCH 3 12 ATOM 12 N LIG 1 -0.563 -2.078 3.004 0.00 0.00 -0.275 N ATOM 13 C LIG 1 -1.564 -1.695 3.982 0.00 0.00 +0.115 C BRANCH 12 14 ATOM 14 C LIG 1 0.121 -3.339 3.223 0.00 0.00 +0.111 C BRANCH 14 15 ATOM 15 C LIG 1 -0.644 -4.515 2.639 0.00 0.00 +0.094 C BRANCH 15 16 ATOM 16 N LIG 1 0.027 -5.765 2.876 0.00 0.00 -0.269 NA ATOM 17 C LIG 1 -0.905 -6.899 2.784 0.00 0.00 +0.090 C ATOM 18 C LIG 1 1.137 -5.964 1.931 0.00 0.00 +0.090 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 2268 REMARK Name = DCSD002519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.026 -1.496 0.090 0.00 0.00 +0.124 A ATOM 2 N LIG 1 2.176 -0.909 0.156 0.00 0.00 -0.191 NA ATOM 3 C LIG 1 2.240 0.478 0.140 0.00 0.00 +0.321 A ATOM 4 N LIG 1 1.273 1.348 0.063 0.00 0.00 -0.173 NA ATOM 5 C LIG 1 0.021 0.820 -0.011 0.00 0.00 +0.189 A ATOM 6 N LIG 1 -1.107 1.454 -0.094 0.00 0.00 -0.172 NA ATOM 7 C LIG 1 -2.106 0.501 -0.146 0.00 0.00 +0.352 C ATOM 8 O LIG 1 -3.319 0.581 -0.227 0.00 0.00 -0.244 OA ATOM 9 N LIG 1 -1.402 -0.911 -0.079 0.00 0.00 -0.274 N ATOM 10 C LIG 1 -2.166 -2.146 -0.108 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -0.157 -0.638 -0.001 0.00 0.00 +0.119 A ENDROOT BRANCH 3 12 ATOM 12 O LIG 1 3.521 0.917 0.218 0.00 0.00 -0.447 OA BRANCH 12 13 ATOM 13 C LIG 1 3.635 2.329 0.204 0.00 0.00 +0.209 C BRANCH 13 14 ATOM 14 C LIG 1 5.108 2.703 0.274 0.00 0.00 +0.048 C ATOM 15 C LIG 1 5.309 4.208 0.279 0.00 0.00 +0.004 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2269 REMARK Name = DCSD002520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.340 0.104 2.643 0.00 0.00 -0.097 N ATOM 2 H LIG 1 -0.114 0.531 3.557 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.091 A ATOM 4 C LIG 1 1.891 -0.896 2.666 0.00 0.00 +0.018 A ATOM 5 C LIG 1 2.969 -1.470 1.992 0.00 0.00 +0.008 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 7 C LIG 1 1.794 -1.219 -0.103 0.00 0.00 +0.008 A ATOM 8 C LIG 1 0.715 -0.646 0.570 0.00 0.00 +0.018 A BRANCH 6 9 ATOM 9 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 10 O LIG 1 3.989 -2.373 -1.382 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 5.088 -2.607 0.577 0.00 0.00 -0.241 OA ENDBRANCH 6 9 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 S LIG 1 -1.881 -0.659 2.545 0.00 0.00 +0.093 S ATOM 13 O LIG 1 -2.326 -0.706 1.166 0.00 0.00 -0.148 OA ATOM 14 O LIG 1 -2.751 -0.100 3.564 0.00 0.00 -0.148 OA BRANCH 12 18 ATOM 15 C LIG 1 -0.908 -4.921 3.838 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.837 -4.568 2.490 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -1.134 -3.264 2.095 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.501 -2.313 3.047 0.00 0.00 +0.127 A ATOM 19 C LIG 1 -1.572 -2.666 4.395 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -1.275 -3.971 4.790 0.00 0.00 +0.001 A ENDBRANCH 12 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 2270 REMARK Name = DCSD002521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.101 4.118 0.00 0.00 +0.124 A ATOM 2 N LIG 1 0.935 -0.280 4.780 0.00 0.00 -0.077 NA ATOM 3 O LIG 1 1.148 -0.565 6.124 0.00 0.00 -0.358 OA ATOM 4 C LIG 1 2.084 -1.543 6.231 0.00 0.00 +0.153 A ATOM 5 C LIG 1 2.503 -1.919 4.983 0.00 0.00 +0.075 A ENDROOT BRANCH 1 10 ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 7 C LIG 1 2.735 -0.210 0.624 0.00 0.00 +0.011 A ATOM 8 C LIG 1 2.692 -0.231 2.018 0.00 0.00 +0.060 A ATOM 9 CL LIG 1 3.771 0.819 2.871 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 11 C LIG 1 0.951 -1.905 1.939 0.00 0.00 +0.060 A ATOM 12 CL LIG 1 -0.179 -2.979 2.692 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 0.994 -1.883 0.545 0.00 0.00 +0.011 A ENDBRANCH 1 10 BRANCH 4 14 ATOM 14 C LIG 1 2.430 -1.967 7.594 0.00 0.00 +0.060 C ATOM 15 C LIG 1 3.050 -0.832 8.448 0.00 0.00 +0.008 C ATOM 16 C LIG 1 1.236 -2.581 8.366 0.00 0.00 +0.008 C ENDBRANCH 4 14 BRANCH 5 17 ATOM 17 C LIG 1 3.507 -2.941 4.642 0.00 0.00 +0.236 C BRANCH 17 18 ATOM 18 O LIG 1 2.864 -4.116 4.146 0.00 0.00 -0.470 OA BRANCH 18 19 ATOM 19 C LIG 1 3.674 -5.175 3.844 0.00 0.00 +0.139 A ATOM 20 C LIG 1 3.121 -6.359 3.355 0.00 0.00 +0.038 A ATOM 21 C LIG 1 3.947 -7.439 3.046 0.00 0.00 +0.021 A ATOM 22 C LIG 1 5.327 -7.336 3.227 0.00 0.00 +0.089 A ATOM 23 C LIG 1 5.879 -6.153 3.716 0.00 0.00 +0.021 A ATOM 24 C LIG 1 5.053 -5.072 4.024 0.00 0.00 +0.038 A BRANCH 22 25 ATOM 25 N LIG 1 6.162 -8.429 2.915 0.00 0.00 -0.128 N ATOM 26 H LIG 1 5.758 -9.255 2.521 0.00 0.00 +0.000 HD ATOM 27 H LIG 1 7.153 -8.326 3.004 0.00 0.00 +0.000 HD ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 5 17 TORSDOF 6 ENDMDL MODEL 2271 REMARK Name = DCSD002522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.970 -2.278 2.735 0.00 0.00 +0.272 C ATOM 2 O LIG 1 4.638 -1.649 3.567 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 4.171 -3.637 2.454 0.00 0.00 -0.175 N ATOM 4 H LIG 1 3.557 -4.039 1.749 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 5.119 -4.523 3.024 0.00 0.00 +0.074 A ATOM 6 C LIG 1 5.167 -5.854 2.611 0.00 0.00 +0.017 A ATOM 7 C LIG 1 6.100 -6.726 3.172 0.00 0.00 +0.008 A ATOM 8 C LIG 1 6.986 -6.266 4.147 0.00 0.00 +0.035 A ATOM 9 BR LIG 1 8.250 -7.447 4.907 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 6.938 -4.935 4.560 0.00 0.00 +0.008 A ATOM 11 C LIG 1 6.005 -4.064 3.999 0.00 0.00 +0.017 A ENDBRANCH 3 5 BRANCH 1 14 ATOM 12 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.008 A ATOM 14 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.089 A ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.143 A ATOM 16 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 17 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A BRANCH 15 18 ATOM 18 O LIG 1 1.739 -1.091 4.037 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 1.096 -2.208 4.646 0.00 0.00 +0.253 C ENDBRANCH 15 18 ENDBRANCH 1 14 TORSDOF 3 ENDMDL MODEL 2272 REMARK Name = DCSD002523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.810 1.325 -8.237 0.00 0.00 +0.272 C ATOM 2 O LIG 1 3.857 0.254 -7.635 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 3.055 2.434 -7.812 0.00 0.00 -0.175 N ATOM 4 H LIG 1 3.106 3.264 -8.411 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.244 2.549 -6.679 0.00 0.00 +0.079 A ATOM 6 C LIG 1 1.548 3.722 -6.383 0.00 0.00 +0.045 A ATOM 7 I LIG 1 1.655 5.421 -7.606 0.00 0.00 -0.041 I ATOM 8 C LIG 1 0.750 3.790 -5.241 0.00 0.00 +0.003 A ATOM 9 C LIG 1 0.648 2.686 -4.395 0.00 0.00 -0.022 A ATOM 10 C LIG 1 1.343 1.514 -4.691 0.00 0.00 -0.003 A ATOM 11 C LIG 1 2.141 1.445 -5.833 0.00 0.00 +0.017 A BRANCH 9 12 ATOM 12 C LIG 1 -0.215 2.759 -3.161 0.00 0.00 +0.026 C BRANCH 12 13 ATOM 13 C LIG 1 -1.651 2.313 -3.453 0.00 0.00 +0.005 C BRANCH 13 14 ATOM 14 C LIG 1 -2.530 2.422 -2.207 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -3.966 2.019 -2.501 0.00 0.00 +0.000 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 5 BRANCH 1 18 ATOM 16 C LIG 1 6.750 1.600 -10.560 0.00 0.00 +0.000 A ATOM 17 C LIG 1 5.985 1.400 -9.411 0.00 0.00 +0.008 A ATOM 18 C LIG 1 4.598 1.540 -9.463 0.00 0.00 +0.089 A ATOM 19 C LIG 1 3.976 1.881 -10.664 0.00 0.00 +0.143 A ATOM 20 C LIG 1 4.741 2.081 -11.813 0.00 0.00 +0.037 A ATOM 21 C LIG 1 6.128 1.940 -11.761 0.00 0.00 +0.003 A BRANCH 19 22 ATOM 22 O LIG 1 2.622 2.020 -10.735 0.00 0.00 -0.471 OA ATOM 23 C LIG 1 1.867 0.855 -11.059 0.00 0.00 +0.253 C ENDBRANCH 19 22 ENDBRANCH 1 18 TORSDOF 6 ENDMDL MODEL 2273 REMARK Name = DCSD002524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.037 -2.223 -0.088 0.00 0.00 +0.251 A ATOM 2 O LIG 1 5.002 -2.777 0.696 0.00 0.00 -0.403 OA ATOM 3 C LIG 1 5.877 -3.225 -0.246 0.00 0.00 +0.349 A ATOM 4 N LIG 1 5.496 -2.978 -1.477 0.00 0.00 -0.089 NA ATOM 5 N LIG 1 4.285 -2.318 -1.373 0.00 0.00 -0.106 NA ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.055 A ATOM 8 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.007 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.030 A ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 11 F LIG 1 -0.272 0.067 2.602 0.00 0.00 -0.204 F ATOM 12 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 N LIG 1 6.985 -3.849 0.211 0.00 0.00 -0.067 N ATOM 14 H LIG 1 7.142 -4.021 1.214 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 7.680 -4.266 -0.426 0.00 0.00 +0.000 HD ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 2274 REMARK Name = DCSD002525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.032 -2.220 -0.086 0.00 0.00 +0.085 A ATOM 2 N LIG 1 5.320 -1.767 0.118 0.00 0.00 -0.222 NA ATOM 3 C LIG 1 6.141 -2.470 -0.631 0.00 0.00 +0.200 A ATOM 4 S LIG 1 5.431 -3.691 -1.605 0.00 0.00 -0.053 S ATOM 5 C LIG 1 3.893 -3.258 -0.984 0.00 0.00 +0.028 A ATOM 6 C LIG 1 2.687 -3.982 -1.439 0.00 0.00 +0.040 C ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 8 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 9 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.004 A ATOM 11 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.022 A ATOM 12 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A BRANCH 11 13 ATOM 13 C LIG 1 -0.389 0.130 2.674 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -1.520 -0.866 2.916 0.00 0.00 +0.005 C ENDBRANCH 11 13 ENDBRANCH 1 8 BRANCH 3 15 ATOM 15 N LIG 1 7.488 -2.285 -0.674 0.00 0.00 -0.100 N ATOM 16 H LIG 1 8.085 -2.825 -1.309 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 7.946 -1.536 -0.144 0.00 0.00 +0.000 HD ENDBRANCH 3 15 TORSDOF 3 ENDMDL MODEL 2275 REMARK Name = DCSD002526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.882 0.632 -0.163 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.882 1.173 -1.603 0.00 0.00 +0.002 C ATOM 3 C LIG 1 -0.372 2.037 -1.819 0.00 0.00 +0.023 C ATOM 4 C LIG 1 -0.382 3.217 -0.825 0.00 0.00 +0.126 C ATOM 5 C LIG 1 0.885 4.069 -1.044 0.00 0.00 +0.023 C ATOM 6 C LIG 1 2.144 3.212 -0.825 0.00 0.00 +0.002 C ATOM 7 C LIG 1 2.137 2.661 0.611 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -0.371 2.661 0.614 0.00 0.00 +0.023 C ATOM 9 C LIG 1 2.136 2.038 -1.818 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.883 1.799 0.840 0.00 0.00 +0.002 C ENDROOT BRANCH 4 11 ATOM 11 S LIG 1 -1.833 4.212 -1.079 0.00 0.00 +0.058 S ATOM 12 CL LIG 1 -1.614 5.085 -2.915 0.00 0.00 +0.055 Cl ATOM 13 O LIG 1 -2.972 3.330 -1.211 0.00 0.00 -0.158 OA ATOM 14 O LIG 1 -1.808 5.305 -0.132 0.00 0.00 -0.158 OA ENDBRANCH 4 11 TORSDOF 1 ENDMDL MODEL 2276 REMARK Name = DCSD002527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.300 0.370 0.527 0.00 0.00 +0.122 A ATOM 2 N LIG 1 -1.327 -0.334 1.609 0.00 0.00 -0.210 NA ATOM 3 C LIG 1 -0.439 -1.400 1.813 0.00 0.00 +0.222 A ATOM 4 N LIG 1 0.490 -1.794 0.962 0.00 0.00 -0.193 NA ATOM 5 C LIG 1 0.595 -1.111 -0.208 0.00 0.00 +0.187 A ATOM 6 N LIG 1 1.427 -1.321 -1.179 0.00 0.00 -0.172 NA ATOM 7 C LIG 1 1.160 -0.381 -2.155 0.00 0.00 +0.352 C ATOM 8 O LIG 1 1.655 -0.159 -3.246 0.00 0.00 -0.244 OA ATOM 9 N LIG 1 -0.034 0.506 -1.625 0.00 0.00 -0.274 N ATOM 10 C LIG 1 -0.575 1.604 -2.405 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -0.305 0.013 -0.478 0.00 0.00 +0.119 A ENDROOT BRANCH 3 12 ATOM 12 N LIG 1 -0.563 -2.078 3.004 0.00 0.00 -0.276 N ATOM 13 C LIG 1 -1.564 -1.695 3.982 0.00 0.00 +0.115 C BRANCH 12 14 ATOM 14 C LIG 1 0.121 -3.339 3.223 0.00 0.00 +0.094 C BRANCH 14 15 ATOM 15 C LIG 1 1.581 -3.129 3.643 0.00 0.00 +0.020 C ATOM 16 C LIG 1 2.343 -4.451 3.751 0.00 0.00 +0.002 C ATOM 17 C LIG 1 1.703 -2.330 4.941 0.00 0.00 +0.002 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2277 REMARK Name = DCSD002528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.365 -2.230 -0.128 0.00 0.00 +0.090 C ATOM 2 C LIG 1 1.865 -1.980 0.114 0.00 0.00 +0.011 C ATOM 3 C LIG 1 2.675 -3.243 -0.209 0.00 0.00 +0.011 C ATOM 4 C LIG 1 1.738 -4.370 -0.680 0.00 0.00 +0.090 C ATOM 5 C LIG 1 0.975 -3.888 -1.929 0.00 0.00 +0.011 C ATOM 6 C LIG 1 0.720 -4.663 0.438 0.00 0.00 +0.011 C ATOM 7 C LIG 1 0.163 -2.627 -1.603 0.00 0.00 +0.011 C ATOM 8 C LIG 1 -0.091 -3.401 0.762 0.00 0.00 +0.011 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -0.432 -0.996 0.177 0.00 0.00 +0.316 C ATOM 10 O LIG 1 -1.125 -0.408 -0.642 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 O LIG 1 -0.255 -0.651 1.484 0.00 0.00 -0.444 OA ATOM 12 C LIG 1 -0.962 0.517 1.913 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 1 9 BRANCH 4 13 ATOM 13 C LIG 1 2.522 -5.612 -0.990 0.00 0.00 +0.316 C ATOM 14 O LIG 1 2.358 -6.685 -0.424 0.00 0.00 -0.250 OA BRANCH 13 15 ATOM 15 O LIG 1 3.421 -5.349 -1.980 0.00 0.00 -0.444 OA ATOM 16 C LIG 1 4.241 -6.453 -2.376 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 4 13 TORSDOF 4 ENDMDL MODEL 2278 REMARK Name = DCSD002529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.044 -2.232 -0.094 0.00 0.00 +0.184 C ATOM 2 O LIG 1 4.976 -2.760 0.546 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.036 A ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.106 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A BRANCH 7 9 ATOM 9 S LIG 1 -0.587 0.234 2.798 0.00 0.00 +0.010 S ATOM 10 O LIG 1 -0.704 -0.383 4.112 0.00 0.00 -0.169 OA ATOM 11 O LIG 1 -1.729 0.234 1.895 0.00 0.00 -0.169 OA ATOM 12 C LIG 1 -0.097 1.923 3.059 0.00 0.00 +0.182 C ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 1 13 ATOM 13 C LIG 1 4.077 -2.205 -1.630 0.00 0.00 +0.131 C BRANCH 13 14 ATOM 14 S LIG 1 5.550 -3.003 -2.320 0.00 0.00 -0.105 S BRANCH 14 15 ATOM 15 C LIG 1 5.239 -2.780 -4.045 0.00 0.00 +0.026 A ATOM 16 C LIG 1 6.151 -3.259 -4.985 0.00 0.00 +0.007 A ATOM 17 C LIG 1 5.907 -3.082 -6.347 0.00 0.00 +0.012 A ATOM 18 C LIG 1 4.750 -2.427 -6.768 0.00 0.00 +0.058 A ATOM 19 CL LIG 1 4.446 -2.212 -8.448 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 3.837 -1.948 -5.828 0.00 0.00 +0.012 A ATOM 21 C LIG 1 4.082 -2.125 -4.466 0.00 0.00 +0.007 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 2279 REMARK Name = DCSD002530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.741 -0.418 0.687 0.00 0.00 +0.118 C ATOM 2 C LIG 1 1.855 -1.240 0.027 0.00 0.00 +0.108 C ATOM 3 N LIG 1 1.560 -2.264 1.007 0.00 0.00 -0.245 N ATOM 4 C LIG 1 2.231 -3.401 1.360 0.00 0.00 +0.405 C ATOM 5 O LIG 1 3.311 -3.741 0.884 0.00 0.00 -0.226 OA ATOM 6 C LIG 1 0.302 -1.685 1.432 0.00 0.00 +0.108 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.293 0.243 -0.247 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.464 -0.194 -1.387 0.00 0.00 -0.273 OA ATOM 9 N LIG 1 -0.988 1.304 0.280 0.00 0.00 -0.166 N ATOM 10 C LIG 1 -2.007 2.035 -0.449 0.00 0.00 +0.148 C BRANCH 9 11 ATOM 11 O LIG 1 -0.786 1.795 1.583 0.00 0.00 -0.260 OA ATOM 12 C LIG 1 -1.658 1.111 2.478 0.00 0.00 +0.206 C ENDBRANCH 9 11 ENDBRANCH 1 7 BRANCH 4 13 ATOM 13 O LIG 1 1.546 -4.109 2.308 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 2.164 -5.323 2.748 0.00 0.00 +0.138 C ATOM 15 C LIG 1 2.317 -6.255 1.547 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.252 -5.949 3.800 0.00 0.00 +0.044 C ATOM 17 C LIG 1 3.527 -4.984 3.351 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 4 ENDMDL MODEL 2280 REMARK Name = DCSD002531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.010 -1.980 5.022 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.217 -1.858 5.793 0.00 0.00 +0.002 C ATOM 3 C LIG 1 1.068 -0.835 5.603 0.00 0.00 +0.021 C ATOM 4 C LIG 1 0.754 0.238 4.609 0.00 0.00 +0.099 C ATOM 5 N LIG 1 1.935 0.770 3.881 0.00 0.00 -0.224 NA ATOM 6 C LIG 1 1.576 0.745 2.638 0.00 0.00 +0.178 C ATOM 7 N LIG 1 0.212 0.066 2.414 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -0.169 -0.342 3.553 0.00 0.00 +0.079 C ATOM 9 C LIG 1 -1.242 -1.273 3.905 0.00 0.00 +0.019 C ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -0.277 -0.157 1.047 0.00 0.00 +0.090 C ATOM 11 C LIG 1 -0.422 1.189 0.343 0.00 0.00 +0.041 C ATOM 12 C LIG 1 -0.764 0.990 -1.134 0.00 0.00 +0.091 C ATOM 13 N LIG 1 0.224 0.143 -1.804 0.00 0.00 -0.218 NA ATOM 14 H LIG 1 1.136 0.600 -1.770 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 0.322 -1.173 -1.171 0.00 0.00 +0.091 C ATOM 16 C LIG 1 0.706 -1.058 0.304 0.00 0.00 +0.041 C ENDBRANCH 7 10 TORSDOF 1 ENDMDL MODEL 2281 REMARK Name = DCSD002532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.845 -2.860 -1.450 0.00 0.00 +0.083 C ATOM 2 C LIG 1 2.779 -3.642 -1.674 0.00 0.00 +0.071 C ENDROOT BRANCH 2 3 ATOM 3 N LIG 1 2.421 -4.304 -2.807 0.00 0.00 -0.303 N ATOM 4 C LIG 1 1.065 -4.228 -3.342 0.00 0.00 +0.112 C ATOM 5 C LIG 1 3.287 -5.314 -3.408 0.00 0.00 +0.112 C ENDBRANCH 2 3 BRANCH 1 6 ATOM 6 C LIG 1 4.044 -2.232 -0.094 0.00 0.00 +0.203 C ATOM 7 O LIG 1 5.195 -1.998 0.306 0.00 0.00 -0.286 OA BRANCH 6 9 ATOM 8 C LIG 1 1.940 -0.994 0.268 0.00 0.00 +0.004 A ATOM 9 C LIG 1 2.897 -1.896 0.734 0.00 0.00 +0.040 A ATOM 10 C LIG 1 2.751 -2.478 1.994 0.00 0.00 +0.004 A ATOM 11 C LIG 1 1.649 -2.158 2.787 0.00 0.00 +0.018 A ATOM 12 C LIG 1 0.693 -1.256 2.321 0.00 0.00 +0.106 A ATOM 13 C LIG 1 0.838 -0.674 1.062 0.00 0.00 +0.018 A BRANCH 12 14 ATOM 14 S LIG 1 -0.687 -0.856 3.313 0.00 0.00 +0.010 S ATOM 15 O LIG 1 -1.196 0.448 2.910 0.00 0.00 -0.169 OA ATOM 16 O LIG 1 -0.323 -1.091 4.703 0.00 0.00 -0.169 OA ATOM 17 C LIG 1 -1.919 -2.055 2.861 0.00 0.00 +0.182 C ENDBRANCH 12 14 ENDBRANCH 6 9 ENDBRANCH 1 6 BRANCH 1 18 ATOM 18 S LIG 1 5.072 -2.570 -2.636 0.00 0.00 -0.083 S BRANCH 18 19 ATOM 19 C LIG 1 4.420 -1.125 -3.457 0.00 0.00 +0.030 A ATOM 20 C LIG 1 3.578 -1.270 -4.559 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.068 -0.142 -5.202 0.00 0.00 +0.012 A ATOM 22 C LIG 1 3.401 1.132 -4.741 0.00 0.00 +0.058 A ATOM 23 CL LIG 1 2.771 2.525 -5.531 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 4.244 1.277 -3.639 0.00 0.00 +0.012 A ATOM 25 C LIG 1 4.753 0.149 -2.997 0.00 0.00 +0.007 A ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 6 ENDMDL MODEL 2282 REMARK Name = DCSD002533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.154 -1.323 0.359 0.00 0.00 +0.072 C ATOM 2 C LIG 1 1.354 -0.725 -0.402 0.00 0.00 +0.010 C ATOM 3 C LIG 1 1.179 0.800 -0.555 0.00 0.00 +0.018 C ATOM 4 C LIG 1 -0.129 1.137 -1.314 0.00 0.00 +0.092 C ATOM 5 C LIG 1 -1.327 0.508 -0.561 0.00 0.00 +0.018 C ATOM 6 C LIG 1 -1.398 1.133 0.848 0.00 0.00 +0.002 C ATOM 7 C LIG 1 -0.101 0.842 1.625 0.00 0.00 +0.001 C ATOM 8 C LIG 1 1.097 1.424 0.854 0.00 0.00 +0.002 C ATOM 9 C LIG 1 -1.148 -1.016 -0.406 0.00 0.00 +0.010 C ATOM 10 C LIG 1 0.077 -0.680 1.758 0.00 0.00 +0.009 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 0.327 -2.808 0.508 0.00 0.00 +0.260 C ATOM 12 O LIG 1 0.388 -3.351 1.608 0.00 0.00 -0.272 OA ATOM 13 N LIG 1 0.426 -3.477 -0.689 0.00 0.00 -0.088 N ATOM 14 H LIG 1 0.546 -4.483 -0.745 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.378 -2.944 -1.551 0.00 0.00 +0.000 HD ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 -0.084 0.709 -2.713 0.00 0.00 -0.133 NA ATOM 17 H LIG 1 -0.950 0.567 -3.184 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 0.786 0.772 -3.192 0.00 0.00 +0.000 HD ENDBRANCH 4 16 TORSDOF 2 ENDMDL MODEL 2283 REMARK Name = DCSD002534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.072 5.400 -0.485 0.00 0.00 +0.226 A ATOM 2 O LIG 1 3.173 6.149 0.647 0.00 0.00 -0.423 OA ATOM 3 C LIG 1 4.518 6.120 0.859 0.00 0.00 +0.228 A ATOM 4 N LIG 1 5.176 5.429 -0.042 0.00 0.00 -0.112 NA ATOM 5 N LIG 1 4.225 4.956 -0.926 0.00 0.00 -0.112 NA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 1.737 5.104 -1.180 0.00 0.00 +0.078 C ATOM 7 C LIG 1 0.634 4.472 -0.382 0.00 0.00 +0.010 C ATOM 8 C LIG 1 1.355 3.675 -1.428 0.00 0.00 +0.010 C ENDBRANCH 1 6 BRANCH 3 9 ATOM 9 C LIG 1 5.032 6.864 2.067 0.00 0.00 +0.107 C BRANCH 9 10 ATOM 10 C LIG 1 4.779 6.122 3.377 0.00 0.00 +0.119 C BRANCH 10 11 ATOM 11 N LIG 1 5.250 6.851 4.524 0.00 0.00 -0.131 NA ATOM 12 H LIG 1 5.154 7.854 4.541 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 5.476 6.347 5.367 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 4 ENDMDL MODEL 2284 REMARK Name = DCSD002535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.466 3.601 -1.325 0.00 0.00 +0.226 A ATOM 2 O LIG 1 1.427 2.748 -0.265 0.00 0.00 -0.423 OA ATOM 3 C LIG 1 1.163 1.568 -0.890 0.00 0.00 +0.228 A ATOM 4 N LIG 1 1.050 1.677 -2.193 0.00 0.00 -0.112 NA ATOM 5 N LIG 1 1.250 3.015 -2.479 0.00 0.00 -0.112 NA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 1.740 5.013 -1.028 0.00 0.00 +0.087 C ATOM 7 C LIG 1 0.523 5.758 -0.462 0.00 0.00 +0.010 C ENDBRANCH 1 6 BRANCH 3 8 ATOM 8 C LIG 1 1.042 0.344 -0.015 0.00 0.00 +0.107 C BRANCH 8 9 ATOM 9 C LIG 1 -0.286 0.277 0.735 0.00 0.00 +0.119 C BRANCH 9 10 ATOM 10 N LIG 1 -0.382 -0.878 1.586 0.00 0.00 -0.131 NA ATOM 11 H LIG 1 0.438 -1.193 2.080 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.292 -1.230 1.837 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 3 8 TORSDOF 4 ENDMDL MODEL 2285 REMARK Name = DCSD002536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.146 1.862 1.080 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -0.624 0.646 0.609 0.00 0.00 +0.067 A ATOM 3 CL LIG 1 0.391 -0.354 -0.354 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 -1.936 0.288 0.951 0.00 0.00 +0.058 A ATOM 5 S LIG 1 -2.808 -1.132 0.531 0.00 0.00 -0.082 S ATOM 6 C LIG 1 -4.196 -0.616 1.382 0.00 0.00 +0.065 A ATOM 7 C LIG 1 -4.012 0.610 1.979 0.00 0.00 +0.029 A ATOM 8 C LIG 1 -2.710 1.143 1.737 0.00 0.00 +0.089 A ATOM 9 N LIG 1 -2.247 2.337 2.201 0.00 0.00 -0.243 NA ATOM 10 C LIG 1 -0.982 2.646 1.852 0.00 0.00 +0.100 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -5.442 -1.399 1.466 0.00 0.00 +0.150 A ATOM 12 N LIG 1 -6.657 -1.027 1.051 0.00 0.00 -0.308 N ATOM 13 C LIG 1 -6.987 0.239 0.424 0.00 0.00 +0.132 C ATOM 14 C LIG 1 -7.557 -2.034 1.306 0.00 0.00 +0.098 A ATOM 15 C LIG 1 -6.855 -3.047 1.896 0.00 0.00 +0.119 A ATOM 16 N LIG 1 -5.550 -2.627 1.982 0.00 0.00 -0.225 N ATOM 17 H LIG 1 -4.785 -3.167 2.378 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 2286 REMARK Name = DCSD002537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.830 1.463 0.884 0.00 0.00 +0.241 C ATOM 2 O LIG 1 3.024 1.640 1.070 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 0.867 2.427 0.623 0.00 0.00 -0.205 N ATOM 4 H LIG 1 1.073 3.419 0.566 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.457 1.879 0.519 0.00 0.00 +0.116 C ATOM 6 C LIG 1 -0.226 0.386 0.242 0.00 0.00 +0.029 C ATOM 7 C LIG 1 -0.127 0.134 -1.281 0.00 0.00 +0.003 C ATOM 8 C LIG 1 -0.003 -1.348 -1.647 0.00 0.00 +0.011 C ATOM 9 C LIG 1 -1.068 -2.225 -0.991 0.00 0.00 +0.099 C ATOM 10 C LIG 1 -1.227 -1.949 0.504 0.00 0.00 +0.011 C ATOM 11 C LIG 1 -1.362 -0.462 0.835 0.00 0.00 +0.003 C ATOM 12 C LIG 1 1.124 0.129 0.952 0.00 0.00 +0.088 C ENDROOT BRANCH 9 13 ATOM 13 C LIG 1 -2.377 -2.073 -1.710 0.00 0.00 +0.316 C ATOM 14 O LIG 1 -2.561 -1.302 -2.642 0.00 0.00 -0.250 OA BRANCH 13 15 ATOM 15 O LIG 1 -3.299 -2.915 -1.162 0.00 0.00 -0.456 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.600 -2.872 -1.755 0.00 0.00 +0.136 C ATOM 17 C LIG 1 -5.160 -1.459 -1.599 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -5.476 -3.881 -1.016 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -4.475 -3.249 -3.231 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 9 13 TORSDOF 3 ENDMDL MODEL 2287 REMARK Name = DCSD002538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.481 -2.455 5.960 0.00 0.00 +0.359 C ATOM 2 O LIG 1 1.676 -1.972 6.741 0.00 0.00 -0.243 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 3.448 -3.516 6.339 0.00 0.00 +0.158 A ATOM 4 N LIG 1 4.271 -3.939 5.353 0.00 0.00 -0.221 NA ATOM 5 C LIG 1 5.159 -4.903 5.685 0.00 0.00 +0.170 A ATOM 6 C LIG 1 5.261 -5.462 6.949 0.00 0.00 +0.038 A ATOM 7 C LIG 1 4.396 -5.002 7.936 0.00 0.00 +0.005 A ATOM 8 C LIG 1 3.470 -4.011 7.633 0.00 0.00 +0.026 A BRANCH 5 9 ATOM 9 N LIG 1 6.046 -5.383 4.690 0.00 0.00 -0.107 N ATOM 10 H LIG 1 6.026 -4.965 3.785 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 6.733 -6.060 4.943 0.00 0.00 +0.000 HD ENDBRANCH 5 9 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 O LIG 1 2.628 -2.114 4.650 0.00 0.00 -0.439 OA BRANCH 12 13 ATOM 13 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.235 C BRANCH 13 17 ATOM 14 C LIG 1 2.578 -0.371 0.029 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.637 -1.333 0.394 0.00 0.00 -0.000 A ATOM 16 C LIG 1 1.369 -1.571 1.742 0.00 0.00 -0.001 A ATOM 17 C LIG 1 2.042 -0.846 2.725 0.00 0.00 +0.021 A ATOM 18 C LIG 1 2.983 0.116 2.360 0.00 0.00 -0.001 A ATOM 19 C LIG 1 3.251 0.354 1.012 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 5 ENDMDL MODEL 2288 REMARK Name = DCSD002539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.877 0.219 -0.041 0.00 0.00 +0.099 A ATOM 2 C LIG 1 2.062 0.972 0.382 0.00 0.00 +0.183 C ATOM 3 N LIG 1 1.500 1.833 1.464 0.00 0.00 -0.168 NA ATOM 4 N LIG 1 0.261 1.600 1.604 0.00 0.00 -0.133 NA ATOM 5 C LIG 1 0.687 -0.806 -1.064 0.00 0.00 +0.282 A ATOM 6 O LIG 1 1.601 -1.207 -1.773 0.00 0.00 -0.265 OA ATOM 7 N LIG 1 -0.631 -1.242 -1.112 0.00 0.00 -0.183 N ATOM 8 H LIG 1 -0.885 -1.956 -1.787 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -1.612 -0.736 -0.273 0.00 0.00 +0.194 A ATOM 10 N LIG 1 -1.426 0.177 0.632 0.00 0.00 -0.200 NA ATOM 11 C LIG 1 -0.138 0.635 0.714 0.00 0.00 +0.188 A ENDROOT BRANCH 9 12 ATOM 12 S LIG 1 -3.181 -1.446 -0.532 0.00 0.00 -0.075 S ATOM 13 C LIG 1 -3.842 -1.308 1.142 0.00 0.00 +0.077 C ENDBRANCH 9 12 TORSDOF 1 ENDMDL MODEL 2289 REMARK Name = DCSD002540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.165 0.00 0.00 +0.257 C ATOM 2 N LIG 1 1.640 0.172 4.857 0.00 0.00 -0.102 NA ATOM 3 H LIG 1 1.706 0.955 4.208 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 2.883 -0.510 4.866 0.00 0.00 -0.102 NA ATOM 5 H LIG 1 3.010 -0.945 5.779 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 8 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.001 A ATOM 11 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 9 BRANCH 1 12 ATOM 12 C LIG 1 1.094 -2.272 4.796 0.00 0.00 +0.431 C ATOM 13 F LIG 1 -0.204 -2.378 4.417 0.00 0.00 -0.167 F ATOM 14 F LIG 1 1.111 -2.188 6.149 0.00 0.00 -0.167 F ATOM 15 F LIG 1 1.706 -3.435 4.459 0.00 0.00 -0.167 F ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 2290 REMARK Name = DCSD002541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.173 C ATOM 2 N LIG 1 0.901 -0.313 4.744 0.00 0.00 -0.124 NA ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.885 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 4 C LIG 1 0.694 -1.345 0.544 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.651 -1.365 1.938 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.023 A ATOM 7 C LIG 1 2.991 -0.771 2.019 0.00 0.00 +0.002 A ATOM 8 C LIG 1 3.034 -0.750 0.625 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 2.667 -2.071 4.878 0.00 0.00 +0.436 C ATOM 10 F LIG 1 3.546 -1.467 5.718 0.00 0.00 -0.164 F ATOM 11 F LIG 1 1.952 -2.950 5.626 0.00 0.00 -0.164 F ATOM 12 F LIG 1 3.428 -2.812 4.029 0.00 0.00 -0.164 F ENDBRANCH 1 9 BRANCH 2 13 ATOM 13 S LIG 1 0.702 -0.194 6.351 0.00 0.00 +0.100 S ATOM 14 O LIG 1 0.128 -1.409 6.899 0.00 0.00 -0.146 OA ATOM 15 O LIG 1 1.896 0.389 6.937 0.00 0.00 -0.146 OA BRANCH 13 16 ATOM 16 C LIG 1 -0.579 1.022 6.502 0.00 0.00 +0.129 A ATOM 17 C LIG 1 -0.249 2.374 6.602 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.256 3.331 6.723 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -2.594 2.936 6.744 0.00 0.00 -0.022 A ATOM 20 C LIG 1 -3.671 3.959 6.872 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -2.924 1.584 6.644 0.00 0.00 -0.003 A ATOM 22 C LIG 1 -1.917 0.627 6.523 0.00 0.00 +0.020 A ENDBRANCH 13 16 ENDBRANCH 2 13 TORSDOF 4 ENDMDL MODEL 2291 REMARK Name = DCSD002542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.152 0.890 -0.514 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -2.342 -0.484 -0.631 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -1.376 -1.406 -0.423 0.00 0.00 -0.247 NA ATOM 4 C LIG 1 -0.179 -0.896 -0.082 0.00 0.00 +0.074 A ATOM 5 C LIG 1 1.028 -1.723 0.223 0.00 0.00 +0.069 C ATOM 6 C LIG 1 2.128 -0.648 0.233 0.00 0.00 +0.103 C ATOM 7 N LIG 1 1.470 0.658 0.439 0.00 0.00 -0.271 N ATOM 8 C LIG 1 0.122 0.453 0.084 0.00 0.00 +0.066 A ATOM 9 C LIG 1 -0.891 1.365 -0.152 0.00 0.00 +0.018 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 2.193 1.791 0.823 0.00 0.00 +0.135 A ATOM 11 N LIG 1 2.784 2.521 -0.146 0.00 0.00 -0.209 NA ATOM 12 C LIG 1 3.461 3.600 0.289 0.00 0.00 +0.201 A ATOM 13 N LIG 1 3.600 4.009 1.565 0.00 0.00 -0.213 NA ATOM 14 C LIG 1 2.983 3.234 2.481 0.00 0.00 +0.139 A ATOM 15 CL LIG 1 3.183 3.782 4.099 0.00 0.00 -0.061 Cl ATOM 16 C LIG 1 2.259 2.103 2.165 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.592 1.271 3.206 0.00 0.00 +0.036 C ENDBRANCH 7 10 TORSDOF 1 ENDMDL MODEL 2292 REMARK Name = DCSD002543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.229 -0.680 -0.648 0.00 0.00 -0.273 N ATOM 2 C LIG 1 0.622 0.026 0.499 0.00 0.00 +0.191 C ATOM 3 N LIG 1 -0.770 -0.457 0.741 0.00 0.00 -0.210 N ATOM 4 N LIG 1 -1.847 0.274 0.342 0.00 0.00 -0.179 NA ATOM 5 C LIG 1 -1.649 1.531 0.116 0.00 0.00 +0.117 C ATOM 6 C LIG 1 -0.379 2.269 0.166 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.706 -1.806 0.131 0.00 0.00 +0.135 C ATOM 8 C LIG 1 0.709 1.513 0.315 0.00 0.00 +0.017 C ATOM 9 C LIG 1 0.217 -1.648 -1.090 0.00 0.00 +0.117 C ENDROOT BRANCH 1 16 ATOM 10 C LIG 1 4.340 -1.849 0.596 0.00 0.00 +0.201 A ATOM 11 N LIG 1 5.213 -1.703 -0.419 0.00 0.00 -0.213 NA ATOM 12 C LIG 1 4.690 -1.185 -1.550 0.00 0.00 +0.139 A ATOM 13 CL LIG 1 5.831 -1.008 -2.824 0.00 0.00 -0.061 Cl ATOM 14 C LIG 1 3.365 -0.823 -1.685 0.00 0.00 +0.038 A ATOM 15 C LIG 1 2.824 -0.252 -2.950 0.00 0.00 +0.036 C ATOM 16 C LIG 1 2.575 -1.022 -0.572 0.00 0.00 +0.133 A ATOM 17 N LIG 1 3.031 -1.535 0.589 0.00 0.00 -0.209 NA ENDBRANCH 1 16 TORSDOF 1 ENDMDL MODEL 2293 REMARK Name = DCSD002544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.394 -2.003 0.542 0.00 0.00 +0.103 C ATOM 2 N LIG 1 -1.399 -2.247 1.312 0.00 0.00 -0.245 NA ATOM 3 C LIG 1 -2.172 -1.067 1.732 0.00 0.00 +0.239 C ATOM 4 N LIG 1 -1.744 0.228 1.249 0.00 0.00 -0.194 N ATOM 5 H LIG 1 -2.255 1.061 1.518 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -0.652 0.390 0.427 0.00 0.00 +0.160 A ATOM 7 N LIG 1 -0.283 1.646 -0.003 0.00 0.00 -0.174 N ATOM 8 H LIG 1 -0.843 2.434 0.307 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.798 1.911 -0.828 0.00 0.00 +0.373 A ATOM 10 O LIG 1 1.097 3.049 -1.191 0.00 0.00 -0.242 OA ATOM 11 N LIG 1 1.522 0.785 -1.215 0.00 0.00 -0.152 N ATOM 12 H LIG 1 2.324 0.937 -1.821 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 1.248 -0.523 -0.849 0.00 0.00 +0.287 A ATOM 14 O LIG 1 1.912 -1.489 -1.213 0.00 0.00 -0.265 OA ATOM 15 C LIG 1 0.066 -0.680 0.037 0.00 0.00 +0.110 A ENDROOT TORSDOF 0 ENDMDL MODEL 2294 REMARK Name = DCSD002545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.447 0.325 -5.170 0.00 0.00 -0.002 A ATOM 2 C LIG 1 -3.206 0.468 -3.804 0.00 0.00 -0.001 A ATOM 3 C LIG 1 -3.346 -0.628 -2.953 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -3.727 -1.867 -3.468 0.00 0.00 +0.070 A ATOM 5 C LIG 1 -3.968 -2.010 -4.835 0.00 0.00 +0.093 A ATOM 6 C LIG 1 -3.828 -0.914 -5.686 0.00 0.00 +0.018 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.864 -2.993 -2.553 0.00 0.00 +0.250 C ATOM 8 O LIG 1 -4.973 -3.157 -2.031 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 -2.744 -3.806 -2.306 0.00 0.00 -0.273 N ATOM 10 C LIG 1 -1.454 -3.568 -2.949 0.00 0.00 +0.115 C ATOM 11 C LIG 1 -2.795 -4.939 -1.393 0.00 0.00 +0.115 C ENDBRANCH 4 7 BRANCH 5 12 ATOM 12 N LIG 1 -4.353 -3.256 -5.377 0.00 0.00 -0.128 N ATOM 13 H LIG 1 -4.499 -4.029 -4.762 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -4.564 -3.317 -6.352 0.00 0.00 +0.000 HD ENDBRANCH 5 12 BRANCH 2 15 ATOM 15 C LIG 1 -2.791 1.818 -3.243 0.00 0.00 +0.220 C BRANCH 15 16 ATOM 16 C LIG 1 -3.844 2.383 -2.299 0.00 0.00 +0.332 C ATOM 17 O LIG 1 -4.882 1.818 -1.979 0.00 0.00 -0.249 OA BRANCH 16 18 ATOM 18 O LIG 1 -3.470 3.636 -1.897 0.00 0.00 -0.448 OA BRANCH 18 19 ATOM 19 C LIG 1 -4.392 4.310 -1.034 0.00 0.00 +0.209 C ATOM 20 C LIG 1 -3.835 5.673 -0.684 0.00 0.00 +0.051 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 BRANCH 15 21 ATOM 21 C LIG 1 -1.396 1.750 -2.641 0.00 0.00 +0.332 C ATOM 22 O LIG 1 -1.125 2.022 -1.478 0.00 0.00 -0.249 OA BRANCH 21 23 ATOM 23 O LIG 1 -0.505 1.331 -3.590 0.00 0.00 -0.448 OA BRANCH 23 24 ATOM 24 C LIG 1 0.852 1.213 -3.152 0.00 0.00 +0.209 C ATOM 25 C LIG 1 1.705 0.743 -4.311 0.00 0.00 +0.051 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 2 15 TORSDOF 9 ENDMDL MODEL 2295 REMARK Name = DCSD002546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.461 0.380 0.796 0.00 0.00 +0.342 C ATOM 2 N LIG 1 -0.325 1.263 0.108 0.00 0.00 -0.087 NA ATOM 3 N LIG 1 -0.821 0.610 -0.854 0.00 0.00 -0.084 NA ATOM 4 C LIG 1 -0.328 -0.682 -0.746 0.00 0.00 +0.390 C ATOM 5 O LIG 1 -0.606 -1.588 -1.522 0.00 0.00 -0.241 OA ATOM 6 N LIG 1 0.509 -0.821 0.336 0.00 0.00 -0.135 NA ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.110 0.838 1.881 0.00 0.00 -0.442 OA ATOM 8 C LIG 1 1.903 -0.143 2.535 0.00 0.00 +0.256 C ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 2296 REMARK Name = DCSD002547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.785 0.576 0.331 0.00 0.00 +0.323 C ATOM 2 N LIG 1 -0.458 0.549 0.057 0.00 0.00 -0.231 N ATOM 3 C LIG 1 -1.550 1.500 0.091 0.00 0.00 +0.140 C ATOM 4 C LIG 1 -0.605 -0.912 -0.387 0.00 0.00 +0.371 C ATOM 5 O LIG 1 -1.680 -1.360 -0.745 0.00 0.00 -0.243 OA ATOM 6 N LIG 1 0.654 -1.460 -0.271 0.00 0.00 -0.085 NA ATOM 7 N LIG 1 1.475 -0.584 0.152 0.00 0.00 -0.089 NA ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 1.378 1.692 0.773 0.00 0.00 -0.443 OA ATOM 9 C LIG 1 2.770 1.548 1.031 0.00 0.00 +0.256 C ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 2297 REMARK Name = DCSD002548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HYP A 1 1.012 0.204 -0.666 0.00 0.00 +0.178 C ATOM 2 N HYP A 1 0.500 1.309 0.158 0.00 0.00 -0.206 NA ATOM 3 H HYP A 1 -0.061 1.959 -0.366 0.00 0.00 +0.000 HD ATOM 4 CD HYP A 1 -0.262 0.656 1.226 0.00 0.00 +0.122 C ATOM 5 CG HYP A 1 -0.992 -0.456 0.500 0.00 0.00 +0.171 C ATOM 6 CB HYP A 1 0.029 -0.948 -0.516 0.00 0.00 +0.063 C ENDROOT BRANCH 1 7 ATOM 7 C HYP A 1 1.080 0.732 -2.082 0.00 0.00 +0.380 C ATOM 8 OXT HYP A 1 2.239 0.750 -2.585 0.00 0.00 -0.244 OA ATOM 9 O HYP A 1 -0.024 1.085 -2.579 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 5 10 ATOM 10 OD HYP A 1 -1.368 -1.498 1.380 0.00 0.00 -0.222 OA ATOM 11 HD HYP A 1 -1.751 -2.200 0.832 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 2298 REMARK Name = DCSD002549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.109 -0.902 1.736 0.00 0.00 +0.180 C ATOM 2 N LIG 1 1.482 0.213 2.647 0.00 0.00 -0.147 NA ATOM 3 C LIG 1 2.749 -0.145 3.346 0.00 0.00 +0.128 C ATOM 4 C LIG 1 3.416 -1.138 2.407 0.00 0.00 +0.165 C ATOM 5 C LIG 1 2.245 -1.919 1.829 0.00 0.00 +0.063 C ENDROOT BRANCH 2 6 ATOM 6 S LIG 1 0.252 0.932 3.576 0.00 0.00 +0.046 S ATOM 7 O LIG 1 0.795 2.077 4.281 0.00 0.00 -0.157 OA ATOM 8 O LIG 1 -0.949 1.046 2.771 0.00 0.00 -0.157 OA ATOM 9 C LIG 1 -0.014 -0.360 4.765 0.00 0.00 +0.196 C ENDBRANCH 2 6 BRANCH 1 10 ATOM 10 C LIG 1 0.990 -0.287 0.382 0.00 0.00 +0.333 C ATOM 11 O LIG 1 1.165 0.901 0.151 0.00 0.00 -0.248 OA BRANCH 10 12 ATOM 12 O LIG 1 0.661 -1.248 -0.528 0.00 0.00 -0.448 OA BRANCH 12 13 ATOM 13 C LIG 1 0.513 -0.793 -1.877 0.00 0.00 +0.209 C ATOM 14 C LIG 1 0.150 -1.970 -2.757 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 4 15 ATOM 15 O LIG 1 4.102 -0.453 1.366 0.00 0.00 -0.225 OA BRANCH 15 16 ATOM 16 S LIG 1 5.637 0.035 1.630 0.00 0.00 +0.096 S ATOM 17 O LIG 1 5.644 1.089 2.624 0.00 0.00 -0.146 OA ATOM 18 O LIG 1 6.500 -1.124 1.732 0.00 0.00 -0.146 OA ATOM 19 C LIG 1 5.894 0.776 0.038 0.00 0.00 +0.210 C ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 6 ENDMDL MODEL 2299 REMARK Name = DCSD002550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.879 0.289 -1.001 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -1.039 -0.228 0.428 0.00 0.00 +0.000 C ATOM 3 N LIG 1 0.318 -0.036 1.032 0.00 0.00 +0.000 NA ATOM 4 C LIG 1 1.310 0.116 -0.076 0.00 0.00 +0.000 C ATOM 5 C LIG 1 0.527 -0.175 -1.356 0.00 0.00 +0.000 C ENDROOT BRANCH 3 6 ATOM 6 S LIG 1 0.753 -1.032 2.343 0.00 0.00 +0.000 S ATOM 7 O LIG 1 2.041 -0.606 2.855 0.00 0.00 +0.000 OA ATOM 8 O LIG 1 -0.390 -1.191 3.219 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 0.993 -2.565 1.480 0.00 0.00 +0.000 C ENDBRANCH 3 6 BRANCH 2 10 ATOM 10 C LIG 1 -2.088 0.543 1.208 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 O LIG 1 -1.698 1.905 1.277 0.00 0.00 +0.000 OA BRANCH 11 12 ATOM 12 SI LIG 1 -2.671 3.009 2.085 0.00 0.00 +0.000 Si ATOM 13 C LIG 1 -4.390 3.084 1.325 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -2.855 2.498 3.890 0.00 0.00 +0.000 C BRANCH 12 15 ATOM 15 C LIG 1 -1.922 4.734 2.043 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -2.842 5.732 2.781 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -1.748 5.205 0.582 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -0.539 4.731 2.732 0.00 0.00 +0.000 C ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 2 10 BRANCH 5 19 ATOM 19 C LIG 1 1.097 0.523 -2.578 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 S LIG 1 2.434 -0.390 -3.272 0.00 0.00 +0.000 S ATOM 21 O LIG 1 1.913 -1.644 -3.792 0.00 0.00 +0.000 OA ATOM 22 O LIG 1 3.533 -0.388 -2.320 0.00 0.00 +0.000 OA ATOM 23 C LIG 1 2.933 0.599 -4.664 0.00 0.00 +0.000 C ENDBRANCH 19 20 ENDBRANCH 5 19 TORSDOF 7 ENDMDL MODEL 2300 REMARK Name = DCSD002551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.493 -0.938 3.204 0.00 0.00 +0.143 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.901 -0.517 1.864 0.00 0.00 -0.261 NA ATOM 3 C LIG 1 -0.272 -0.255 1.031 0.00 0.00 +0.090 C BRANCH 2 4 ATOM 4 C LIG 1 1.751 0.671 1.938 0.00 0.00 +0.100 C BRANCH 4 8 ATOM 5 C LIG 1 4.215 1.102 -1.549 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.948 1.685 -1.513 0.00 0.00 -0.000 A ATOM 7 C LIG 1 2.148 1.544 -0.380 0.00 0.00 -0.003 A ATOM 8 C LIG 1 2.614 0.821 0.718 0.00 0.00 -0.006 A ATOM 9 C LIG 1 3.881 0.238 0.683 0.00 0.00 -0.003 A ATOM 10 C LIG 1 4.681 0.379 -0.451 0.00 0.00 -0.000 A ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 1.636 -1.663 3.885 0.00 0.00 +0.189 C ATOM 12 O LIG 1 2.467 -2.315 3.255 0.00 0.00 -0.290 OA BRANCH 11 13 ATOM 13 C LIG 1 1.753 -1.577 5.370 0.00 0.00 +0.039 A ATOM 14 C LIG 1 3.007 -1.647 5.976 0.00 0.00 +0.045 A ATOM 15 C LIG 1 3.116 -1.567 7.365 0.00 0.00 +0.196 A ATOM 16 C LIG 1 1.971 -1.416 8.147 0.00 0.00 +0.042 A ATOM 17 C LIG 1 0.717 -1.346 7.541 0.00 0.00 +0.003 A ATOM 18 C LIG 1 0.608 -1.426 6.152 0.00 0.00 +0.003 A BRANCH 15 19 ATOM 19 O LIG 1 4.340 -1.635 7.956 0.00 0.00 -0.287 OA ATOM 20 H LIG 1 4.253 -1.565 8.920 0.00 0.00 +0.000 HD ENDBRANCH 15 19 ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 2301 REMARK Name = DCSD002552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.098 -0.451 1.331 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.632 0.609 0.00 0.00 +0.042 A ATOM 3 C LIG 1 1.666 -2.239 0.561 0.00 0.00 +0.196 A ATOM 4 C LIG 1 0.587 -1.665 1.234 0.00 0.00 +0.040 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.012 A ATOM 6 C LIG 1 2.019 0.123 2.004 0.00 0.00 -0.002 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 1.494 -3.390 -0.144 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 0.572 -3.688 -0.083 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 C LIG 1 -0.389 0.129 2.675 0.00 0.00 +0.192 C BRANCH 9 10 ATOM 10 O LIG 1 -1.383 0.528 1.720 0.00 0.00 -0.217 OA ATOM 11 H LIG 1 -1.647 -0.279 1.257 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 12 ATOM 12 C LIG 1 -1.028 -0.833 3.691 0.00 0.00 +0.126 C BRANCH 12 13 ATOM 13 N LIG 1 -1.797 -0.098 4.669 0.00 0.00 -0.213 NA ATOM 14 H LIG 1 -2.523 0.449 4.199 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -2.434 -0.996 5.629 0.00 0.00 +0.108 C ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 5 9 TORSDOF 5 ENDMDL MODEL 2302 REMARK Name = DCSD002553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.812 -4.416 5.685 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -4.260 -4.210 6.990 0.00 0.00 +0.042 A ATOM 3 C LIG 1 -4.151 -2.947 7.573 0.00 0.00 +0.196 A ATOM 4 C LIG 1 -3.595 -1.891 6.851 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -3.147 -2.098 5.546 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.256 -3.360 4.963 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -4.587 -2.745 8.846 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 -4.946 -3.569 9.214 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 C LIG 1 -2.568 -0.996 4.794 0.00 0.00 +0.191 C ATOM 10 O LIG 1 -2.466 0.139 5.302 0.00 0.00 -0.290 OA BRANCH 9 11 ATOM 11 C LIG 1 -2.078 -1.227 3.358 0.00 0.00 +0.158 C BRANCH 11 12 ATOM 12 N LIG 1 -1.544 -0.011 2.791 0.00 0.00 -0.208 NA ATOM 13 H LIG 1 -2.268 0.712 2.774 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -1.065 -0.224 1.427 0.00 0.00 +0.108 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 5 9 TORSDOF 4 ENDMDL MODEL 2303 REMARK Name = DCSD002554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.098 -0.451 1.331 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.632 0.609 0.00 0.00 +0.042 A ATOM 3 C LIG 1 1.666 -2.239 0.561 0.00 0.00 +0.196 A ATOM 4 C LIG 1 0.587 -1.665 1.234 0.00 0.00 +0.040 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.012 A ATOM 6 C LIG 1 2.019 0.123 2.004 0.00 0.00 -0.002 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 1.494 -3.390 -0.144 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 0.572 -3.688 -0.083 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 C LIG 1 -0.389 0.129 2.675 0.00 0.00 +0.192 C BRANCH 9 10 ATOM 10 O LIG 1 -1.383 0.528 1.720 0.00 0.00 -0.217 OA ATOM 11 H LIG 1 -1.647 -0.279 1.257 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 12 ATOM 12 C LIG 1 -1.028 -0.833 3.691 0.00 0.00 +0.126 C BRANCH 12 13 ATOM 13 N LIG 1 -1.797 -0.098 4.669 0.00 0.00 -0.213 NA ATOM 14 H LIG 1 -2.523 0.449 4.199 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -2.434 -0.996 5.629 0.00 0.00 +0.108 C ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 5 9 TORSDOF 5 ENDMDL MODEL 2304 REMARK Name = DCSD002555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.098 -0.451 1.331 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.632 0.609 0.00 0.00 +0.042 A ATOM 3 C LIG 1 1.666 -2.239 0.561 0.00 0.00 +0.196 A ATOM 4 C LIG 1 0.587 -1.665 1.234 0.00 0.00 +0.040 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.012 A ATOM 6 C LIG 1 2.019 0.123 2.004 0.00 0.00 -0.002 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 1.494 -3.390 -0.144 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 0.572 -3.688 -0.083 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 C LIG 1 -0.389 0.129 2.675 0.00 0.00 +0.192 C BRANCH 9 10 ATOM 10 O LIG 1 -1.383 0.528 1.720 0.00 0.00 -0.217 OA ATOM 11 H LIG 1 -1.647 -0.279 1.257 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 9 12 ATOM 12 C LIG 1 -1.028 -0.833 3.691 0.00 0.00 +0.126 C BRANCH 12 13 ATOM 13 N LIG 1 -1.797 -0.098 4.669 0.00 0.00 -0.213 NA ATOM 14 H LIG 1 -2.523 0.449 4.199 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -2.434 -0.996 5.629 0.00 0.00 +0.108 C ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 5 9 TORSDOF 5 ENDMDL MODEL 2305 REMARK Name = DCSD002556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.038 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.148 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.039 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.361 0.113 2.658 0.00 0.00 +0.185 C ATOM 8 O LIG 1 -1.282 0.657 2.017 0.00 0.00 -0.290 OA BRANCH 7 9 ATOM 9 C LIG 1 -0.387 0.079 4.187 0.00 0.00 +0.136 C ATOM 10 BR LIG 1 -2.027 0.862 4.876 0.00 0.00 -0.072 Br ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 3 11 ATOM 11 O LIG 1 3.889 -2.232 2.705 0.00 0.00 -0.424 OA BRANCH 11 12 ATOM 12 C LIG 1 3.696 -3.599 2.966 0.00 0.00 +0.322 C ATOM 13 O LIG 1 2.728 -4.263 2.621 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 4.858 -4.143 3.742 0.00 0.00 +0.122 C ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 4 ENDMDL MODEL 2306 REMARK Name = DCSD002557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HYP A 1 1.012 0.204 -0.666 0.00 0.00 +0.178 C ATOM 2 N HYP A 1 0.500 1.309 0.158 0.00 0.00 -0.206 NA ATOM 3 H HYP A 1 -0.061 1.959 -0.366 0.00 0.00 +0.000 HD ATOM 4 CD HYP A 1 -0.262 0.656 1.226 0.00 0.00 +0.122 C ATOM 5 CG HYP A 1 -0.992 -0.456 0.500 0.00 0.00 +0.171 C ATOM 6 CB HYP A 1 0.029 -0.948 -0.516 0.00 0.00 +0.063 C ENDROOT BRANCH 1 7 ATOM 7 C HYP A 1 1.080 0.732 -2.082 0.00 0.00 +0.380 C ATOM 8 OXT HYP A 1 2.239 0.750 -2.585 0.00 0.00 -0.244 OA ATOM 9 O HYP A 1 -0.024 1.085 -2.579 0.00 0.00 -0.244 OA ENDBRANCH 1 7 BRANCH 5 10 ATOM 10 OD HYP A 1 -1.368 -1.498 1.380 0.00 0.00 -0.222 OA ATOM 11 HD HYP A 1 -1.751 -2.200 0.832 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 2307 REMARK Name = DCSD002558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.534 -0.885 0.632 0.00 0.00 +0.174 C ATOM 2 N LIG 1 -0.850 -0.594 -0.763 0.00 0.00 -0.206 NA ATOM 3 H LIG 1 -1.839 -0.709 -0.972 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.396 0.771 -1.030 0.00 0.00 +0.122 C ATOM 5 C LIG 1 0.896 0.863 -0.241 0.00 0.00 +0.171 C ATOM 6 C LIG 1 0.669 -0.019 0.983 0.00 0.00 +0.063 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.748 -0.482 1.448 0.00 0.00 +0.333 C ATOM 8 O LIG 1 -2.771 -0.013 0.967 0.00 0.00 -0.249 OA BRANCH 7 9 ATOM 9 O LIG 1 -1.512 -0.723 2.768 0.00 0.00 -0.448 OA BRANCH 9 10 ATOM 10 C LIG 1 -2.582 -0.386 3.657 0.00 0.00 +0.209 C ATOM 11 C LIG 1 -2.167 -0.711 5.075 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 5 12 ATOM 12 O LIG 1 1.963 0.346 -1.030 0.00 0.00 -0.222 OA ATOM 13 H LIG 1 2.750 0.342 -0.463 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 4 ENDMDL MODEL 2308 REMARK Name = DCSD002559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.304 -0.076 0.305 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -2.658 -1.387 0.329 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -3.525 -2.563 0.657 0.00 0.00 +0.031 C ATOM 4 C LIG 1 -1.342 -1.503 0.068 0.00 0.00 -0.003 A ATOM 5 C LIG 1 -0.591 -0.330 -0.241 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -1.200 1.012 -0.244 0.00 0.00 +0.081 A ATOM 7 N LIG 1 -0.423 2.032 -0.471 0.00 0.00 -0.250 NA ATOM 8 C LIG 1 0.894 1.401 -0.724 0.00 0.00 +0.058 C ATOM 9 C LIG 1 1.961 1.908 0.238 0.00 0.00 +0.063 C ATOM 10 C LIG 1 3.220 1.025 0.162 0.00 0.00 +0.079 C ATOM 11 N LIG 1 2.909 -0.390 0.446 0.00 0.00 -0.267 NA ATOM 12 C LIG 1 4.125 -1.201 0.412 0.00 0.00 +0.090 C ATOM 13 C LIG 1 1.899 -0.933 -0.485 0.00 0.00 +0.100 C ATOM 14 C LIG 1 0.687 -0.063 -0.494 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -2.651 1.068 0.044 0.00 0.00 +0.019 A ENDROOT TORSDOF 0 ENDMDL MODEL 2309 REMARK Name = DCSD002560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.910 -0.976 0.177 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.651 -2.134 -0.072 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.050 -3.236 -0.692 0.00 0.00 +0.002 A ATOM 4 C LIG 1 2.751 -4.494 -0.981 0.00 0.00 +0.027 A ATOM 5 S LIG 1 4.441 -4.703 -0.953 0.00 0.00 -0.080 S ATOM 6 C LIG 1 4.308 -6.347 -1.411 0.00 0.00 +0.121 A ATOM 7 C LIG 1 2.997 -6.732 -1.584 0.00 0.00 +0.098 A ATOM 8 C LIG 1 2.092 -5.659 -1.338 0.00 0.00 +0.002 A ATOM 9 C LIG 1 0.597 -5.701 -1.406 0.00 0.00 +0.033 C ATOM 10 C LIG 1 0.018 -4.325 -1.782 0.00 0.00 +0.031 C ATOM 11 C LIG 1 0.681 -3.168 -1.053 0.00 0.00 -0.021 A ATOM 12 C LIG 1 -0.045 -1.994 -0.809 0.00 0.00 -0.004 A ATOM 13 C LIG 1 0.568 -0.906 -0.191 0.00 0.00 -0.000 A ENDROOT BRANCH 7 14 ATOM 14 N LIG 1 2.618 -7.983 -1.940 0.00 0.00 -0.128 N ATOM 15 H LIG 1 3.301 -8.742 -2.062 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 1.629 -8.252 -2.010 0.00 0.00 +0.000 HD ENDBRANCH 7 14 BRANCH 6 17 ATOM 17 C LIG 1 5.505 -7.112 -1.558 0.00 0.00 +0.349 C ATOM 18 O LIG 1 6.668 -6.681 -1.381 0.00 0.00 -0.244 OA BRANCH 17 19 ATOM 19 O LIG 1 5.257 -8.417 -1.925 0.00 0.00 -0.441 OA ATOM 20 C LIG 1 6.380 -9.287 -2.103 0.00 0.00 +0.256 C ENDBRANCH 17 19 ENDBRANCH 6 17 TORSDOF 3 ENDMDL MODEL 2310 REMARK Name = DCSD002562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.660 1.042 -0.656 0.00 0.00 +0.005 C ATOM 2 C LIG 1 -0.022 -0.287 -1.022 0.00 0.00 +0.006 C ATOM 3 C LIG 1 -0.092 -1.004 0.336 0.00 0.00 +0.006 C ATOM 4 C LIG 1 -0.557 0.121 1.275 0.00 0.00 +0.005 C ATOM 5 C LIG 1 0.121 1.392 0.741 0.00 0.00 +0.001 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 1.233 -1.624 0.763 0.00 0.00 +0.029 C BRANCH 6 7 ATOM 7 P LIG 1 1.019 -2.873 2.102 0.00 0.00 -0.033 P BRANCH 7 8 ATOM 8 C LIG 1 2.743 -3.425 2.333 0.00 0.00 -0.002 A ATOM 9 C LIG 1 3.791 -2.694 1.773 0.00 0.00 +0.000 A ATOM 10 C LIG 1 5.108 -3.116 1.950 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.378 -4.269 2.686 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.331 -5.001 3.246 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.013 -4.579 3.069 0.00 0.00 +0.000 A ENDBRANCH 7 8 BRANCH 7 14 ATOM 14 C LIG 1 0.281 -4.306 1.242 0.00 0.00 -0.002 A ATOM 15 C LIG 1 -1.071 -4.602 1.413 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -1.635 -5.696 0.757 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -0.845 -6.495 -0.071 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.507 -6.199 -0.242 0.00 0.00 +0.000 A ATOM 19 C LIG 1 1.070 -5.105 0.414 0.00 0.00 +0.000 A ENDBRANCH 7 14 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 2 20 ATOM 20 C LIG 1 -1.385 -0.094 -1.677 0.00 0.00 +0.029 C BRANCH 20 21 ATOM 21 P LIG 1 -2.199 -1.700 -2.077 0.00 0.00 -0.033 P BRANCH 21 22 ATOM 22 C LIG 1 -0.991 -2.413 -3.245 0.00 0.00 -0.002 A ATOM 23 C LIG 1 -0.586 -3.741 -3.105 0.00 0.00 +0.000 A ATOM 24 C LIG 1 0.337 -4.286 -3.997 0.00 0.00 +0.000 A ATOM 25 C LIG 1 0.854 -3.504 -5.030 0.00 0.00 +0.000 A ATOM 26 C LIG 1 0.449 -2.177 -5.171 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -0.474 -1.632 -4.278 0.00 0.00 +0.000 A ENDBRANCH 21 22 BRANCH 21 28 ATOM 28 C LIG 1 -3.563 -1.225 -3.196 0.00 0.00 -0.002 A ATOM 29 C LIG 1 -3.965 0.108 -3.281 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -5.006 0.470 -4.136 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.646 -0.501 -4.906 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.244 -1.835 -4.821 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.203 -2.196 -3.967 0.00 0.00 +0.000 A ENDBRANCH 21 28 ENDBRANCH 20 21 ENDBRANCH 2 20 BRANCH 4 34 ATOM 34 C LIG 1 -2.071 0.259 1.357 0.00 0.00 +0.029 C BRANCH 34 35 ATOM 35 P LIG 1 -2.606 1.214 2.841 0.00 0.00 -0.033 P BRANCH 35 36 ATOM 36 C LIG 1 -1.961 0.154 4.180 0.00 0.00 -0.002 A ATOM 37 C LIG 1 -1.259 0.723 5.243 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -0.766 -0.086 6.266 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -0.974 -1.465 6.226 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -1.676 -2.034 5.163 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -2.170 -1.224 4.140 0.00 0.00 +0.000 A ENDBRANCH 35 36 BRANCH 35 42 ATOM 42 C LIG 1 -4.401 0.887 2.941 0.00 0.00 -0.002 A ATOM 43 C LIG 1 -5.075 0.352 1.843 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -6.445 0.103 1.920 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -7.142 0.388 3.094 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -6.468 0.923 4.192 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -5.098 1.172 4.116 0.00 0.00 +0.000 A ENDBRANCH 35 42 ENDBRANCH 34 35 ENDBRANCH 4 34 BRANCH 1 48 ATOM 48 C LIG 1 0.416 2.151 -1.670 0.00 0.00 +0.029 C BRANCH 48 49 ATOM 49 P LIG 1 1.674 3.495 -1.550 0.00 0.00 -0.033 P BRANCH 49 50 ATOM 50 C LIG 1 3.175 2.748 -2.276 0.00 0.00 -0.002 A ATOM 51 C LIG 1 4.410 2.915 -1.650 0.00 0.00 +0.000 A ATOM 52 C LIG 1 5.556 2.344 -2.204 0.00 0.00 +0.000 A ATOM 53 C LIG 1 5.466 1.606 -3.385 0.00 0.00 +0.000 A ATOM 54 C LIG 1 4.231 1.439 -4.011 0.00 0.00 +0.000 A ATOM 55 C LIG 1 3.086 2.010 -3.456 0.00 0.00 +0.000 A ENDBRANCH 49 50 BRANCH 49 59 ATOM 56 C LIG 1 0.278 6.289 -4.947 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -0.657 5.725 -4.079 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -0.235 4.880 -3.053 0.00 0.00 +0.000 A ATOM 59 C LIG 1 1.122 4.600 -2.894 0.00 0.00 -0.002 A ATOM 60 C LIG 1 2.057 5.164 -3.762 0.00 0.00 +0.000 A ATOM 61 C LIG 1 1.635 6.008 -4.788 0.00 0.00 +0.000 A ENDBRANCH 49 59 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 16 ENDMDL MODEL 2311 REMARK Name = DCSD002563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.223 -8.107 -2.965 0.00 0.00 +0.155 A ATOM 2 N LIG 1 5.173 -9.268 -3.644 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 4.356 -9.259 -4.709 0.00 0.00 +0.200 A ATOM 4 N LIG 1 3.604 -8.230 -5.149 0.00 0.00 -0.224 NA ATOM 5 C LIG 1 3.678 -7.085 -4.448 0.00 0.00 +0.089 A ATOM 6 C LIG 1 2.936 -5.969 -4.829 0.00 0.00 +0.058 A ATOM 7 C LIG 1 3.000 -4.770 -4.113 0.00 0.00 +0.155 A ATOM 8 C LIG 1 3.816 -4.669 -2.992 0.00 0.00 +0.108 A ATOM 9 C LIG 1 4.567 -5.769 -2.589 0.00 0.00 +0.024 A ATOM 10 C LIG 1 4.498 -6.971 -3.314 0.00 0.00 +0.053 A ENDROOT BRANCH 8 11 ATOM 11 N LIG 1 3.892 -3.478 -2.266 0.00 0.00 -0.172 N ATOM 12 H LIG 1 3.315 -2.703 -2.612 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 4.658 -3.212 -1.124 0.00 0.00 +0.269 C ATOM 14 O LIG 1 5.413 -3.983 -0.543 0.00 0.00 -0.268 OA BRANCH 13 15 ATOM 15 C LIG 1 4.462 -1.813 -0.645 0.00 0.00 +0.060 C ATOM 16 C LIG 1 5.109 -1.368 0.437 0.00 0.00 +0.005 C ENDBRANCH 13 15 ENDBRANCH 8 11 BRANCH 1 17 ATOM 17 N LIG 1 6.074 -8.067 -1.833 0.00 0.00 -0.194 N ATOM 18 H LIG 1 6.457 -7.147 -1.651 0.00 0.00 +0.000 HD BRANCH 17 20 ATOM 19 C LIG 1 7.735 -8.960 -0.310 0.00 0.00 +0.019 A ATOM 20 C LIG 1 6.485 -9.054 -0.922 0.00 0.00 +0.073 A ATOM 21 C LIG 1 5.644 -10.127 -0.629 0.00 0.00 +0.030 A ATOM 22 C LIG 1 6.053 -11.107 0.276 0.00 0.00 +0.086 A ATOM 23 CL LIG 1 5.011 -12.430 0.632 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 7.303 -11.013 0.888 0.00 0.00 +0.151 A ATOM 25 F LIG 1 7.710 -11.947 1.760 0.00 0.00 -0.203 F ATOM 26 C LIG 1 8.144 -9.940 0.595 0.00 0.00 +0.032 A ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 7 27 ATOM 27 O LIG 1 2.247 -3.704 -4.535 0.00 0.00 -0.474 OA BRANCH 27 28 ATOM 28 C LIG 1 1.024 -4.005 -5.194 0.00 0.00 +0.207 C BRANCH 28 29 ATOM 29 C LIG 1 0.042 -2.866 -4.948 0.00 0.00 +0.065 C BRANCH 29 30 ATOM 30 C LIG 1 -0.243 -2.643 -3.468 0.00 0.00 +0.076 C BRANCH 30 31 ATOM 31 N LIG 1 -0.801 -3.828 -2.820 0.00 0.00 -0.268 NA ATOM 32 C LIG 1 -0.593 -3.773 -1.366 0.00 0.00 +0.105 C ATOM 33 C LIG 1 -1.193 -5.014 -0.711 0.00 0.00 +0.160 C ATOM 34 O LIG 1 -2.586 -5.110 -1.012 0.00 0.00 -0.351 OA ATOM 35 C LIG 1 -2.796 -5.196 -2.422 0.00 0.00 +0.160 C ATOM 36 C LIG 1 -2.233 -3.961 -3.119 0.00 0.00 +0.105 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 9 ENDMDL MODEL 2312 REMARK Name = DCSD002564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.245 -11.728 0.059 0.00 0.00 +0.070 A ATOM 2 C LIG 1 5.684 -12.242 1.228 0.00 0.00 -0.006 A ATOM 3 C LIG 1 6.202 -13.500 1.845 0.00 0.00 +0.032 C ATOM 4 C LIG 1 4.619 -11.581 1.840 0.00 0.00 -0.002 A ATOM 5 C LIG 1 4.116 -10.405 1.283 0.00 0.00 +0.016 A ATOM 6 C LIG 1 4.678 -9.890 0.115 0.00 0.00 +0.075 A ATOM 7 C LIG 1 5.742 -10.552 -0.497 0.00 0.00 +0.033 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 4.166 -8.695 -0.450 0.00 0.00 -0.175 N ATOM 9 H LIG 1 3.391 -8.266 0.049 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 4.591 -8.026 -1.608 0.00 0.00 +0.269 C ATOM 11 O LIG 1 5.523 -8.426 -2.320 0.00 0.00 -0.268 OA BRANCH 10 12 ATOM 12 C LIG 1 3.883 -6.790 -1.901 0.00 0.00 +0.055 A ATOM 13 C LIG 1 3.304 -6.056 -0.865 0.00 0.00 +0.004 A ATOM 14 C LIG 1 2.625 -4.871 -1.145 0.00 0.00 -0.003 A ATOM 15 C LIG 1 2.524 -4.419 -2.461 0.00 0.00 -0.006 A ATOM 16 C LIG 1 3.102 -5.152 -3.497 0.00 0.00 -0.003 A ATOM 17 C LIG 1 3.781 -6.338 -3.217 0.00 0.00 +0.004 A BRANCH 15 18 ATOM 18 C LIG 1 1.793 -3.142 -2.763 0.00 0.00 +0.099 C BRANCH 18 19 ATOM 19 N LIG 1 2.711 -2.043 -3.058 0.00 0.00 -0.267 NA ATOM 20 C LIG 1 3.307 -1.516 -1.824 0.00 0.00 +0.090 C ATOM 21 C LIG 1 4.269 -0.364 -2.132 0.00 0.00 +0.090 C ATOM 22 N LIG 1 3.583 0.706 -2.868 0.00 0.00 -0.269 NA ATOM 23 C LIG 1 4.502 1.804 -3.164 0.00 0.00 +0.090 C ATOM 24 C LIG 1 2.986 0.180 -4.101 0.00 0.00 +0.090 C ATOM 25 C LIG 1 2.025 -0.974 -3.792 0.00 0.00 +0.090 C ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 10 12 ENDBRANCH 6 8 BRANCH 1 26 ATOM 26 N LIG 1 7.324 -12.384 -0.573 0.00 0.00 -0.189 N ATOM 27 H LIG 1 7.321 -13.390 -0.438 0.00 0.00 +0.000 HD BRANCH 26 30 ATOM 28 C LIG 1 9.738 -10.554 -2.429 0.00 0.00 +0.091 A ATOM 29 N LIG 1 8.598 -10.653 -1.655 0.00 0.00 -0.223 NA ATOM 30 C LIG 1 8.398 -11.916 -1.352 0.00 0.00 +0.183 A ATOM 31 S LIG 1 9.542 -13.040 -1.966 0.00 0.00 -0.049 S ATOM 32 C LIG 1 10.384 -11.741 -2.704 0.00 0.00 +0.057 A BRANCH 28 37 ATOM 33 C LIG 1 9.817 -7.032 -3.644 0.00 0.00 +0.021 A ATOM 34 C LIG 1 11.186 -6.908 -3.822 0.00 0.00 +0.099 A ATOM 35 N LIG 1 12.074 -7.896 -3.572 0.00 0.00 -0.242 NA ATOM 36 C LIG 1 11.562 -9.063 -3.121 0.00 0.00 +0.100 A ATOM 37 C LIG 1 10.211 -9.288 -2.910 0.00 0.00 +0.037 A ATOM 38 C LIG 1 9.329 -8.248 -3.180 0.00 0.00 +0.005 A ENDBRANCH 28 37 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 7 ENDMDL MODEL 2313 REMARK Name = DCSD002565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.339 -1.423 0.827 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -1.367 -0.204 1.688 0.00 0.00 +0.269 C ATOM 3 O LIG 1 -1.978 -0.116 2.744 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -0.684 1.125 1.152 0.00 0.00 -0.293 N ATOM 5 C LIG 1 -1.041 2.349 1.907 0.00 0.00 +0.134 C ATOM 6 C LIG 1 0.086 1.016 0.114 0.00 0.00 +0.066 A ATOM 7 C LIG 1 0.522 -0.318 -0.486 0.00 0.00 +0.066 A ATOM 8 C LIG 1 1.671 -0.282 -1.404 0.00 0.00 +0.062 A ATOM 9 CL LIG 1 2.530 -1.720 -1.854 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 2.148 0.881 -1.874 0.00 0.00 +0.012 A ATOM 11 C LIG 1 1.556 2.138 -1.517 0.00 0.00 +0.002 A ATOM 12 C LIG 1 0.608 2.238 -0.581 0.00 0.00 +0.017 A ATOM 13 C LIG 1 -0.184 -1.416 -0.127 0.00 0.00 +0.207 C ENDROOT BRANCH 1 15 ATOM 14 N LIG 1 -3.378 -2.713 0.300 0.00 0.00 -0.255 N ATOM 15 C LIG 1 -2.590 -1.579 0.020 0.00 0.00 +0.261 C ATOM 16 O LIG 1 -2.860 -0.698 -0.800 0.00 0.00 -0.269 OA BRANCH 14 20 ATOM 17 C LIG 1 -3.170 -4.673 4.052 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -2.856 -5.369 2.884 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -2.925 -4.723 1.649 0.00 0.00 +0.015 A ATOM 20 C LIG 1 -3.307 -3.384 1.582 0.00 0.00 +0.054 A ATOM 21 C LIG 1 -3.620 -2.689 2.751 0.00 0.00 +0.015 A ATOM 22 C LIG 1 -3.551 -3.334 3.986 0.00 0.00 +0.001 A ENDBRANCH 14 20 BRANCH 14 23 ATOM 23 C LIG 1 -4.236 -3.334 -0.721 0.00 0.00 +0.099 C ATOM 24 C LIG 1 -5.602 -2.737 -0.711 0.00 0.00 +0.024 C ENDBRANCH 14 23 ENDBRANCH 1 15 BRANCH 13 25 ATOM 25 O LIG 1 0.063 -2.689 -0.610 0.00 0.00 -0.286 OA ATOM 26 H LIG 1 -0.560 -3.307 -0.219 0.00 0.00 +0.000 HD ENDBRANCH 13 25 TORSDOF 4 ENDMDL MODEL 2314 REMARK Name = DCSD002567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.795 1.143 -2.123 0.00 0.00 +0.080 C ATOM 2 N LIG 1 5.392 2.285 -2.186 0.00 0.00 -0.260 NA ATOM 3 C LIG 1 4.712 3.432 -1.621 0.00 0.00 +0.210 C ATOM 4 C LIG 1 3.599 3.787 -2.575 0.00 0.00 +0.254 C ATOM 5 O LIG 1 3.724 4.770 -3.309 0.00 0.00 -0.272 OA ATOM 6 N LIG 1 2.455 2.983 -2.519 0.00 0.00 -0.255 N ATOM 7 C LIG 1 2.358 1.776 -1.742 0.00 0.00 +0.055 A ATOM 8 C LIG 1 1.110 1.396 -1.209 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.972 0.258 -0.411 0.00 0.00 +0.013 A ATOM 10 C LIG 1 2.076 -0.535 -0.132 0.00 0.00 +0.058 A ATOM 11 CL LIG 1 1.911 -1.928 0.863 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 3.316 -0.202 -0.670 0.00 0.00 +0.014 A ATOM 13 C LIG 1 3.459 0.931 -1.491 0.00 0.00 +0.032 A ENDROOT BRANCH 1 16 ATOM 14 C LIG 1 7.403 -1.499 -2.842 0.00 0.00 +0.000 A ATOM 15 C LIG 1 6.746 -0.410 -2.267 0.00 0.00 +0.004 A ATOM 16 C LIG 1 5.494 -0.021 -2.741 0.00 0.00 +0.045 A ATOM 17 C LIG 1 4.897 -0.721 -3.790 0.00 0.00 +0.141 A ATOM 18 F LIG 1 3.693 -0.356 -4.255 0.00 0.00 -0.204 F ATOM 19 C LIG 1 5.554 -1.809 -4.365 0.00 0.00 +0.030 A ATOM 20 C LIG 1 6.806 -2.198 -3.891 0.00 0.00 +0.002 A ENDBRANCH 1 16 BRANCH 6 21 ATOM 21 C LIG 1 1.265 3.431 -3.243 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 C LIG 1 0.825 2.430 -4.297 0.00 0.00 +0.131 C BRANCH 22 23 ATOM 23 N LIG 1 -0.332 2.884 -5.021 0.00 0.00 -0.130 NA ATOM 24 H LIG 1 -0.417 3.862 -5.248 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 -0.933 2.206 -5.463 0.00 0.00 +0.000 HD ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 4 ENDMDL MODEL 2315 REMARK Name = DCSD002568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.098 A ATOM 2 N LIG 1 0.520 -1.316 4.627 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 0.419 -1.346 5.975 0.00 0.00 +0.099 A ATOM 4 C LIG 1 1.490 -1.171 6.836 0.00 0.00 +0.022 A ATOM 5 C LIG 1 2.744 -0.951 6.279 0.00 0.00 +0.021 A ATOM 6 C LIG 1 2.888 -0.914 4.897 0.00 0.00 +0.107 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.887 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.661 0.143 0.596 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.617 0.122 1.990 0.00 0.00 +0.002 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 11 C LIG 1 2.026 -2.259 1.967 0.00 0.00 +0.002 A ATOM 12 C LIG 1 2.069 -2.238 0.573 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 6 13 ATOM 13 N LIG 1 4.157 -0.693 4.329 0.00 0.00 -0.127 N ATOM 14 H LIG 1 4.244 -0.620 3.334 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 4.939 -0.517 4.930 0.00 0.00 +0.000 HD ENDBRANCH 6 13 TORSDOF 2 ENDMDL MODEL 2316 REMARK Name = DCSD002569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.087 A ATOM 2 N LIG 1 2.340 -0.021 4.688 0.00 0.00 -0.243 NA ATOM 3 C LIG 1 2.336 0.024 6.039 0.00 0.00 +0.099 A ATOM 4 C LIG 1 1.777 -0.955 6.846 0.00 0.00 +0.021 A ATOM 5 C LIG 1 1.185 -2.049 6.227 0.00 0.00 +0.010 A ATOM 6 C LIG 1 1.169 -2.131 4.839 0.00 0.00 +0.052 A ATOM 7 BR LIG 1 0.356 -3.632 4.019 0.00 0.00 -0.047 Br ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 10 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 11 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 12 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.002 A ATOM 13 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDBRANCH 1 11 TORSDOF 1 ENDMDL MODEL 2317 REMARK Name = DCSD002570 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.145 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.031 -2.222 -0.085 0.00 0.00 +0.092 A ATOM 8 N LIG 1 5.293 -2.264 0.475 0.00 0.00 -0.202 NA ATOM 9 C LIG 1 6.112 -2.855 -0.366 0.00 0.00 +0.311 A ATOM 10 S LIG 1 5.432 -3.383 -1.851 0.00 0.00 -0.024 S ATOM 11 O LIG 1 7.284 -3.018 -0.112 0.00 0.00 -0.258 OA ATOM 12 C LIG 1 3.910 -2.779 -1.340 0.00 0.00 +0.059 A ENDBRANCH 4 7 BRANCH 1 13 ATOM 13 O LIG 1 -0.288 0.075 2.613 0.00 0.00 -0.454 OA BRANCH 13 17 ATOM 14 C LIG 1 -4.127 -0.747 1.192 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -3.776 0.558 1.538 0.00 0.00 +0.003 A ATOM 16 C LIG 1 -2.493 0.833 2.012 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -1.561 -0.198 2.140 0.00 0.00 +0.145 A ATOM 18 C LIG 1 -1.913 -1.503 1.795 0.00 0.00 +0.037 A ATOM 19 C LIG 1 -3.195 -1.778 1.321 0.00 0.00 +0.003 A ENDBRANCH 13 17 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 2318 REMARK Name = DCSD002571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.298 -1.177 1.779 0.00 0.00 +0.005 A ATOM 2 C LIG 1 0.176 -0.994 0.401 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.287 -2.084 -0.462 0.00 0.00 +0.042 A ATOM 4 C LIG 1 0.522 -3.358 0.056 0.00 0.00 +0.172 A ATOM 5 O LIG 1 0.641 -4.386 -0.843 0.00 0.00 -0.468 OA ATOM 6 C LIG 1 1.215 -5.552 -0.246 0.00 0.00 +0.253 C ATOM 7 C LIG 1 0.554 -5.839 1.088 0.00 0.00 +0.253 C ATOM 8 O LIG 1 0.815 -4.776 2.008 0.00 0.00 -0.468 OA ATOM 9 C LIG 1 0.617 -3.546 1.437 0.00 0.00 +0.172 A ATOM 10 C LIG 1 0.520 -2.453 2.299 0.00 0.00 +0.040 A ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -0.057 0.320 -0.130 0.00 0.00 +0.092 A ATOM 12 N LIG 1 0.398 0.685 -1.382 0.00 0.00 -0.202 NA ATOM 13 C LIG 1 0.049 1.931 -1.614 0.00 0.00 +0.311 A ATOM 14 S LIG 1 -0.829 2.723 -0.371 0.00 0.00 -0.024 S ATOM 15 O LIG 1 0.330 2.492 -2.649 0.00 0.00 -0.258 OA ATOM 16 C LIG 1 -0.745 1.290 0.568 0.00 0.00 +0.059 A ENDBRANCH 2 11 TORSDOF 1 ENDMDL MODEL 2319 REMARK Name = DCSD002572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.272 0.066 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.031 -2.221 -0.085 0.00 0.00 +0.092 A ATOM 9 N LIG 1 4.725 -3.294 0.441 0.00 0.00 -0.202 NA ATOM 10 C LIG 1 5.683 -3.631 -0.393 0.00 0.00 +0.311 A ATOM 11 S LIG 1 5.808 -2.700 -1.830 0.00 0.00 -0.024 S ATOM 12 O LIG 1 6.439 -4.547 -0.163 0.00 0.00 -0.258 OA ATOM 13 C LIG 1 4.471 -1.761 -1.308 0.00 0.00 +0.059 A ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 2320 REMARK Name = DCSD002573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.031 -2.221 -0.085 0.00 0.00 +0.092 A ATOM 8 N LIG 1 5.293 -2.264 0.475 0.00 0.00 -0.202 NA ATOM 9 C LIG 1 6.112 -2.853 -0.368 0.00 0.00 +0.311 A ATOM 10 S LIG 1 5.432 -3.381 -1.852 0.00 0.00 -0.024 S ATOM 11 O LIG 1 7.284 -3.016 -0.113 0.00 0.00 -0.258 OA ATOM 12 C LIG 1 3.910 -2.778 -1.341 0.00 0.00 +0.059 A ENDBRANCH 2 7 BRANCH 5 13 ATOM 13 S LIG 1 -0.614 0.249 2.815 0.00 0.00 -0.113 S ATOM 14 C LIG 1 -1.227 -1.204 3.697 0.00 0.00 +0.074 C ENDBRANCH 5 13 TORSDOF 2 ENDMDL MODEL 2321 REMARK Name = DCSD002574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.032 -2.221 -0.085 0.00 0.00 +0.080 A ATOM 2 N LIG 1 4.126 -3.575 -0.329 0.00 0.00 -0.246 N ATOM 3 N LIG 1 5.380 -3.734 -1.040 0.00 0.00 -0.162 N ATOM 4 H LIG 1 5.702 -4.644 -1.346 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 6.009 -2.515 -1.212 0.00 0.00 +0.182 A ATOM 6 C LIG 1 5.187 -1.544 -0.623 0.00 0.00 +0.046 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.805 -1.195 -0.106 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.017 A ATOM 9 C LIG 1 2.958 -1.494 1.996 0.00 0.00 +0.002 A ATOM 10 C LIG 1 1.880 -0.920 2.669 0.00 0.00 +0.011 A ATOM 11 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 12 CL LIG 1 -0.567 0.222 2.787 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 0.726 -0.621 0.567 0.00 0.00 +0.011 A ENDBRANCH 1 8 BRANCH 5 14 ATOM 14 C LIG 1 7.343 -2.278 -1.910 0.00 0.00 +0.407 C ATOM 15 O LIG 1 7.752 -1.084 -1.964 0.00 0.00 -0.239 OA ATOM 16 O LIG 1 7.929 -3.296 -2.376 0.00 0.00 -0.239 OA ENDBRANCH 5 14 BRANCH 2 17 ATOM 17 C LIG 1 3.218 -4.621 0.019 0.00 0.00 +0.155 C BRANCH 17 18 ATOM 18 C LIG 1 2.043 -4.605 -0.919 0.00 0.00 +0.013 A ATOM 19 C LIG 1 0.738 -4.443 -0.455 0.00 0.00 +0.056 A ATOM 20 CL LIG 1 0.401 -4.249 1.227 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -0.327 -4.436 -1.356 0.00 0.00 +0.022 A ATOM 22 C LIG 1 -0.086 -4.592 -2.721 0.00 0.00 +0.059 A ATOM 23 CL LIG 1 -1.400 -4.582 -3.833 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 1.219 -4.754 -3.186 0.00 0.00 +0.011 A ATOM 25 C LIG 1 2.284 -4.761 -2.284 0.00 0.00 -0.001 A ENDBRANCH 17 18 ENDBRANCH 2 17 TORSDOF 4 ENDMDL MODEL 2322 REMARK Name = DCSD002575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.105 C ATOM 2 N LIG 1 4.584 -1.761 -1.179 0.00 0.00 -0.148 NA ATOM 3 N LIG 1 5.658 -2.624 -1.559 0.00 0.00 -0.141 NA ATOM 4 C LIG 1 5.714 -3.571 -0.682 0.00 0.00 +0.180 C ATOM 5 C LIG 1 4.702 -3.481 0.395 0.00 0.00 +0.048 C ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 2.428 -2.226 1.769 0.00 0.00 +0.002 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.019 A ATOM 8 C LIG 1 2.336 -0.462 0.121 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.257 0.111 0.794 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 11 BR LIG 1 -0.698 0.292 2.868 0.00 0.00 -0.049 Br ATOM 12 C LIG 1 1.349 -1.653 2.443 0.00 0.00 +0.007 A ENDBRANCH 1 7 BRANCH 4 13 ATOM 13 C LIG 1 6.701 -4.665 -0.732 0.00 0.00 +0.361 C ATOM 14 O LIG 1 7.168 -5.095 -1.769 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 6.960 -5.063 0.537 0.00 0.00 -0.444 OA BRANCH 15 16 ATOM 16 C LIG 1 7.909 -6.128 0.654 0.00 0.00 +0.209 C ATOM 17 C LIG 1 8.095 -6.462 2.119 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 4 13 TORSDOF 4 ENDMDL MODEL 2323 REMARK Name = DCSD002576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.677 -0.073 0.654 0.00 0.00 -0.246 N ATOM 2 N LIG 1 -1.043 -0.185 -0.743 0.00 0.00 -0.162 NA ATOM 3 C LIG 1 0.108 -0.041 -1.311 0.00 0.00 +0.178 C ATOM 4 C LIG 1 1.282 0.154 -0.436 0.00 0.00 +0.046 C ATOM 5 C LIG 1 0.581 0.136 0.875 0.00 0.00 +0.080 C ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 1.278 0.349 2.149 0.00 0.00 +0.017 A ATOM 7 C LIG 1 0.916 1.414 2.973 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.579 1.616 4.184 0.00 0.00 +0.007 A ATOM 9 C LIG 1 2.604 0.753 4.570 0.00 0.00 +0.035 A ATOM 10 BR LIG 1 3.502 1.027 6.210 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 2.967 -0.312 3.746 0.00 0.00 +0.007 A ATOM 12 C LIG 1 2.304 -0.514 2.535 0.00 0.00 +0.002 A ENDBRANCH 5 6 BRANCH 3 13 ATOM 13 C LIG 1 0.260 -0.075 -2.781 0.00 0.00 +0.361 C ATOM 14 O LIG 1 -0.292 0.710 -3.523 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 1.089 -1.097 -3.096 0.00 0.00 -0.444 OA BRANCH 15 16 ATOM 16 C LIG 1 1.337 -1.261 -4.496 0.00 0.00 +0.209 C ATOM 17 C LIG 1 2.274 -2.433 -4.696 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 3 13 BRANCH 1 18 ATOM 18 C LIG 1 -1.791 -0.264 1.593 0.00 0.00 +0.154 C BRANCH 18 22 ATOM 19 C LIG 1 -2.114 -4.431 2.554 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -1.306 -3.598 3.327 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -1.201 -2.242 3.014 0.00 0.00 -0.002 A ATOM 22 C LIG 1 -1.904 -1.721 1.929 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.713 -2.554 1.156 0.00 0.00 -0.002 A ATOM 24 C LIG 1 -2.818 -3.910 1.469 0.00 0.00 -0.000 A ENDBRANCH 18 22 ENDBRANCH 1 18 TORSDOF 6 ENDMDL MODEL 2324 REMARK Name = DCSD002577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.105 C ATOM 2 N LIG 1 4.584 -1.761 -1.179 0.00 0.00 -0.148 NA ATOM 3 N LIG 1 5.659 -2.624 -1.558 0.00 0.00 -0.141 NA ATOM 4 C LIG 1 5.715 -3.571 -0.681 0.00 0.00 +0.180 C ATOM 5 C LIG 1 4.702 -3.481 0.396 0.00 0.00 +0.048 C ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 2.427 -2.226 1.769 0.00 0.00 +0.002 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.019 A ATOM 8 C LIG 1 2.336 -0.463 0.120 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.256 0.110 0.793 0.00 0.00 +0.011 A ATOM 10 C LIG 1 0.763 -0.485 1.954 0.00 0.00 +0.058 A ATOM 11 CL LIG 1 -0.569 0.222 2.783 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 1.348 -1.653 2.442 0.00 0.00 +0.011 A ENDBRANCH 1 7 BRANCH 4 13 ATOM 13 C LIG 1 6.702 -4.664 -0.731 0.00 0.00 +0.361 C ATOM 14 O LIG 1 7.170 -5.093 -1.768 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 6.961 -5.062 0.538 0.00 0.00 -0.444 OA BRANCH 15 16 ATOM 16 C LIG 1 7.910 -6.126 0.656 0.00 0.00 +0.209 C ATOM 17 C LIG 1 8.097 -6.460 2.121 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 4 13 TORSDOF 4 ENDMDL MODEL 2325 REMARK Name = DCSD002578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.505 1.915 -0.878 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -0.617 2.515 0.035 0.00 0.00 -0.004 A ATOM 3 C LIG 1 0.345 1.751 0.701 0.00 0.00 -0.015 A ATOM 4 C LIG 1 1.278 2.397 1.663 0.00 0.00 +0.031 C ATOM 5 C LIG 1 0.382 0.398 0.424 0.00 0.00 +0.078 A ATOM 6 C LIG 1 1.254 -0.626 0.953 0.00 0.00 +0.348 C ATOM 7 O LIG 1 0.854 -1.782 0.339 0.00 0.00 -0.386 OA ATOM 8 C LIG 1 -0.188 -1.599 -0.529 0.00 0.00 +0.348 C ATOM 9 O LIG 1 -0.744 -2.440 -1.206 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 2.149 -0.500 1.763 0.00 0.00 -0.244 OA ATOM 11 C LIG 1 -0.484 -0.185 -0.465 0.00 0.00 +0.082 A ATOM 12 C LIG 1 -1.444 0.544 -1.138 0.00 0.00 +0.007 A ENDROOT TORSDOF 0 ENDMDL MODEL 2326 REMARK Name = DCSD002579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.586 0.233 2.799 0.00 0.00 +0.096 S ATOM 2 O LIG 1 -1.784 0.326 1.973 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 -0.649 -0.524 4.044 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 2.785 -1.658 1.678 0.00 0.00 +0.019 A ATOM 5 C LIG 1 2.772 -1.502 0.292 0.00 0.00 +0.089 A ATOM 6 C LIG 1 1.727 -0.813 -0.323 0.00 0.00 +0.019 A ATOM 7 C LIG 1 0.694 -0.280 0.448 0.00 0.00 +0.022 A ATOM 8 C LIG 1 0.707 -0.436 1.834 0.00 0.00 +0.127 A ATOM 9 C LIG 1 1.752 -1.125 2.449 0.00 0.00 +0.022 A BRANCH 5 10 ATOM 10 N LIG 1 3.816 -2.041 -0.488 0.00 0.00 -0.128 N ATOM 11 H LIG 1 3.820 -1.881 -1.475 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 4.584 -2.492 -0.032 0.00 0.00 +0.000 HD ENDBRANCH 5 10 ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 -0.012 1.816 3.163 0.00 0.00 -0.058 N ATOM 14 H LIG 1 0.543 1.907 4.025 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 0.428 2.644 2.073 0.00 0.00 +0.258 A ATOM 16 N LIG 1 -0.520 3.054 1.209 0.00 0.00 -0.215 NA ATOM 17 C LIG 1 -0.073 3.832 0.201 0.00 0.00 +0.064 A ATOM 18 C LIG 1 -1.090 4.308 -0.781 0.00 0.00 +0.052 C ATOM 19 C LIG 1 1.248 4.195 0.041 0.00 0.00 +0.030 A ATOM 20 C LIG 1 2.121 3.709 0.993 0.00 0.00 +0.064 A ATOM 21 C LIG 1 3.570 4.050 0.904 0.00 0.00 +0.052 C ATOM 22 N LIG 1 1.743 2.928 2.027 0.00 0.00 -0.215 NA ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 2327 REMARK Name = DCSD002581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.015 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.011 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.566 0.224 2.786 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.011 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.080 C ATOM 9 N LIG 1 5.228 -2.244 0.486 0.00 0.00 -0.145 NA ATOM 10 C LIG 1 3.813 -2.822 -1.486 0.00 0.00 +0.054 C BRANCH 9 11 ATOM 11 N LIG 1 6.261 -2.797 -0.260 0.00 0.00 -0.006 N ATOM 12 H LIG 1 7.210 -2.882 0.076 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 6.054 -3.161 -1.182 0.00 0.00 +0.000 HD ENDBRANCH 9 11 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 2328 REMARK Name = DCSD002582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.101 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.043 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.005 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.857 -0.275 3.632 0.00 0.00 +0.126 C ATOM 8 S LIG 1 2.789 0.461 5.136 0.00 0.00 -0.031 S BRANCH 7 9 ATOM 9 N LIG 1 4.065 -0.552 3.030 0.00 0.00 -0.120 N ATOM 10 H LIG 1 4.941 -0.338 3.494 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 4.132 -0.988 2.116 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 5 7 TORSDOF 2 ENDMDL MODEL 2329 REMARK Name = DCSD002583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.004 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.037 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.172 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.172 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 1.770 -1.105 4.037 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 2.867 -1.731 4.698 0.00 0.00 +0.253 C ENDBRANCH 3 7 BRANCH 4 9 ATOM 9 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.468 OA ATOM 10 C LIG 1 -1.311 0.666 1.790 0.00 0.00 +0.253 C ENDBRANCH 4 9 BRANCH 1 11 ATOM 11 C LIG 1 4.073 -2.246 -0.112 0.00 0.00 +0.132 C BRANCH 11 12 ATOM 12 C LIG 1 3.806 -3.663 -0.401 0.00 0.00 +0.078 C ATOM 13 N LIG 1 3.596 -4.782 -0.628 0.00 0.00 -0.196 NA ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 2330 REMARK Name = DCSD002584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.011 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.095 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.011 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.147 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.463 C ATOM 8 N LIG 1 3.795 -2.727 -1.291 0.00 0.00 +0.216 NA BRANCH 7 9 ATOM 9 N LIG 1 5.332 -2.284 0.453 0.00 0.00 +0.221 N ATOM 10 H LIG 1 6.107 -2.687 -0.062 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 5.546 -1.889 1.361 0.00 0.00 +0.000 HD ENDBRANCH 7 9 BRANCH 8 12 ATOM 12 O LIG 1 4.938 -3.276 -1.881 0.00 0.00 -0.011 OA ATOM 13 H LIG 1 4.587 -3.589 -2.731 0.00 0.00 +0.000 HD ENDBRANCH 8 12 ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.405 OA BRANCH 14 15 ATOM 15 C LIG 1 -0.543 1.462 2.420 0.00 0.00 +0.575 C ATOM 16 F LIG 1 -1.428 1.659 1.419 0.00 0.00 -0.133 F ATOM 17 F LIG 1 -1.079 1.968 3.554 0.00 0.00 -0.133 F ATOM 18 F LIG 1 0.598 2.135 2.163 0.00 0.00 -0.133 F ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 2331 REMARK Name = DCSD002585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.627 -2.081 0.047 0.00 0.00 +0.199 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.668 -2.535 0.618 0.00 0.00 -0.120 NA ATOM 3 H1 LIG 1 -1.086 -3.321 0.197 0.00 0.00 +0.000 HD ATOM 4 H2 LIG 1 -0.922 -2.160 1.492 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.495 -2.428 -1.442 0.00 0.00 +0.382 C ATOM 6 OXT LIG 1 1.282 -3.312 -1.882 0.00 0.00 -0.244 OA ATOM 7 O LIG 1 -0.395 -1.772 -2.057 0.00 0.00 -0.244 OA ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.830 -0.605 0.390 0.00 0.00 +0.064 C BRANCH 8 12 ATOM 9 C LIG 1 4.362 0.128 -0.762 0.00 0.00 +0.007 A ATOM 10 C LIG 1 3.907 1.410 -0.976 0.00 0.00 +0.035 A ATOM 11 S LIG 1 2.252 1.581 -0.571 0.00 0.00 -0.091 S ATOM 12 C LIG 1 2.140 -0.064 -0.109 0.00 0.00 +0.009 A ATOM 13 C LIG 1 3.338 -0.727 -0.260 0.00 0.00 +0.003 A ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 2332 REMARK Name = DCSD002586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.548 -0.502 -1.778 0.00 0.00 +0.167 S ATOM 2 O LIG 1 -1.170 -1.902 -1.705 0.00 0.00 -0.132 OA ATOM 3 O LIG 1 -2.933 -0.141 -2.015 0.00 0.00 -0.132 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 -0.545 0.244 -2.953 0.00 0.00 -0.024 N ATOM 5 H LIG 1 -0.891 1.113 -3.380 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 0.734 -0.236 -3.394 0.00 0.00 +0.368 C ATOM 7 O LIG 1 1.225 -1.266 -2.950 0.00 0.00 -0.247 OA ATOM 8 N LIG 1 1.284 0.598 -4.352 0.00 0.00 -0.123 N ATOM 9 H LIG 1 0.732 1.415 -4.602 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 2.518 0.454 -5.027 0.00 0.00 +0.250 A ATOM 11 N LIG 1 2.830 1.410 -5.922 0.00 0.00 -0.177 NA ATOM 12 C LIG 1 4.015 1.242 -6.545 0.00 0.00 +0.232 A ATOM 13 C LIG 1 4.865 0.181 -6.303 0.00 0.00 +0.115 A ATOM 14 C LIG 1 4.429 -0.730 -5.363 0.00 0.00 +0.232 A ATOM 15 N LIG 1 3.257 -0.625 -4.703 0.00 0.00 -0.177 NA BRANCH 12 16 ATOM 16 O LIG 1 4.377 2.192 -7.463 0.00 0.00 -0.456 OA ATOM 17 C LIG 1 3.462 3.262 -7.670 0.00 0.00 +0.254 C ENDBRANCH 12 16 BRANCH 14 18 ATOM 18 O LIG 1 5.215 -1.812 -5.067 0.00 0.00 -0.456 OA ATOM 19 C LIG 1 4.716 -2.719 -4.090 0.00 0.00 +0.254 C ENDBRANCH 14 18 ENDBRANCH 8 10 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 N LIG 1 -0.977 0.259 -0.336 0.00 0.00 -0.081 N ATOM 21 H LIG 1 0.021 0.104 -0.139 0.00 0.00 +0.000 HD BRANCH 20 25 ATOM 22 C LIG 1 -2.258 4.229 0.366 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -0.941 3.988 -0.027 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -0.512 2.681 -0.261 0.00 0.00 +0.070 A ATOM 25 C LIG 1 -1.399 1.616 -0.101 0.00 0.00 +0.097 A ATOM 26 C LIG 1 -2.715 1.858 0.292 0.00 0.00 +0.018 A ATOM 27 C LIG 1 -3.145 3.164 0.525 0.00 0.00 +0.001 A BRANCH 24 28 ATOM 28 C LIG 1 0.870 2.461 -0.669 0.00 0.00 +0.250 C ATOM 29 O LIG 1 1.098 2.454 -1.885 0.00 0.00 -0.270 OA ATOM 30 N LIG 1 1.846 2.257 0.321 0.00 0.00 -0.273 N ATOM 31 C LIG 1 1.523 2.275 1.746 0.00 0.00 +0.115 C ATOM 32 C LIG 1 3.244 2.015 -0.006 0.00 0.00 +0.115 C ENDBRANCH 24 28 ENDBRANCH 20 25 ENDBRANCH 1 20 TORSDOF 7 ENDMDL MODEL 2333 REMARK Name = DCSD002587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.011 -0.619 -1.798 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.254 -1.667 -2.688 0.00 0.00 +0.008 A ATOM 3 C LIG 1 0.667 -2.916 -2.464 0.00 0.00 +0.094 A ATOM 4 C LIG 1 0.905 -4.037 -3.383 0.00 0.00 +0.350 A ATOM 5 O LIG 1 0.301 -5.222 -3.101 0.00 0.00 -0.371 OA ATOM 6 C LIG 1 -0.511 -5.419 -2.012 0.00 0.00 +0.443 A ATOM 7 O LIG 1 -1.026 -6.521 -1.819 0.00 0.00 -0.221 OA ATOM 8 N LIG 1 -0.723 -4.358 -1.161 0.00 0.00 -0.174 N ATOM 9 H LIG 1 -1.322 -4.492 -0.350 0.00 0.00 +0.000 HD ATOM 10 O LIG 1 1.623 -3.899 -4.366 0.00 0.00 -0.244 OA ATOM 11 C LIG 1 -0.151 -3.108 -1.363 0.00 0.00 +0.094 A ATOM 12 C LIG 1 -0.397 -2.064 -0.470 0.00 0.00 +0.019 A ATOM 13 C LIG 1 0.187 -0.817 -0.691 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 2334 REMARK Name = DCSD002588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.562 0.407 0.725 0.00 0.00 +0.000 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 0.406 -2.122 -1.238 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.605 -1.814 -2.159 0.00 0.00 +0.000 A ATOM 4 N LIG 1 -1.423 -0.874 -1.560 0.00 0.00 +0.000 N ATOM 5 H LIG 1 -2.249 -0.433 -1.947 0.00 0.00 +0.000 HD ATOM 6 N LIG 1 -0.953 -0.552 -0.226 0.00 0.00 +0.000 N ATOM 7 C LIG 1 0.171 -1.332 -0.054 0.00 0.00 +0.000 A BRANCH 3 8 ATOM 8 N LIG 1 -0.850 -2.288 -3.451 0.00 0.00 +1.000 N ATOM 9 O LIG 1 -1.844 -1.855 -4.104 0.00 0.00 +0.000 OA ATOM 10 O LIG 1 -0.077 -3.149 -3.963 0.00 0.00 -1.000 OA ENDBRANCH 3 8 ENDBRANCH 1 6 BRANCH 1 11 ATOM 11 C LIG 1 -1.231 1.829 0.303 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 O LIG 1 0.177 2.013 0.309 0.00 0.00 +0.000 OA BRANCH 12 13 ATOM 13 SI LIG 1 0.822 3.501 -0.120 0.00 0.00 +0.000 Si ATOM 14 C LIG 1 0.325 3.979 -1.871 0.00 0.00 +0.000 C ATOM 15 C LIG 1 0.184 4.834 1.049 0.00 0.00 +0.000 C BRANCH 13 16 ATOM 16 C LIG 1 2.700 3.486 -0.014 0.00 0.00 +0.000 C ATOM 17 C LIG 1 3.268 4.862 -0.426 0.00 0.00 +0.000 C ATOM 18 C LIG 1 3.278 2.407 -0.957 0.00 0.00 +0.000 C ATOM 19 C LIG 1 3.149 3.175 1.431 0.00 0.00 +0.000 C ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 2335 REMARK Name = DCSD002589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.095 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.052 A ATOM 4 BR LIG 1 4.261 -2.448 3.031 0.00 0.00 -0.048 Br ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 7 CL LIG 1 -0.568 0.223 2.785 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 3.998 -2.202 -0.106 0.00 0.00 -0.128 N ATOM 10 H LIG 1 4.721 -2.671 0.399 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.969 -2.209 -1.104 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 2336 REMARK Name = DCSD002590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.869 -0.484 -0.459 0.00 0.00 +0.138 C ATOM 2 C LIG 1 0.574 -1.140 -1.817 0.00 0.00 +0.101 C ATOM 3 N LIG 1 1.060 0.102 -2.517 0.00 0.00 -0.217 NA ATOM 4 H LIG 1 0.300 0.746 -2.743 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.775 0.476 -1.245 0.00 0.00 +0.101 C ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 1.578 -1.358 0.521 0.00 0.00 +0.367 C ATOM 7 O LIG 1 1.172 -2.553 0.556 0.00 0.00 -0.246 OA ATOM 8 O LIG 1 2.490 -0.792 1.187 0.00 0.00 -0.246 OA ENDBRANCH 1 6 TORSDOF 1 ENDMDL MODEL 2337 REMARK Name = DCSD002591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.037 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.043 A ATOM 3 BR LIG 1 4.325 -2.374 -0.445 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.043 A ATOM 5 I LIG 1 4.470 -2.558 3.108 0.00 0.00 -0.042 I ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.043 A ATOM 7 BR LIG 1 1.603 -1.039 4.571 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 9 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.141 A ATOM 10 F LIG 1 -0.189 0.107 -0.131 0.00 0.00 -0.204 F ENDROOT TORSDOF 0 ENDMDL MODEL 2338 REMARK Name = DCSD002592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.955 -2.270 2.745 0.00 0.00 +0.085 A ATOM 2 N LIG 1 3.566 -3.185 3.660 0.00 0.00 -0.222 NA ATOM 3 C LIG 1 4.550 -3.780 4.371 0.00 0.00 +0.239 A ATOM 4 C LIG 1 5.899 -3.503 4.211 0.00 0.00 +0.324 A ATOM 5 C LIG 1 6.260 -2.555 3.260 0.00 0.00 +0.080 A ATOM 6 C LIG 1 5.276 -1.922 2.509 0.00 0.00 +0.026 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 1.797 -1.183 -0.107 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.833 -1.777 0.614 0.00 0.00 +0.004 A ATOM 9 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.045 A ATOM 10 C LIG 1 1.887 -0.933 2.670 0.00 0.00 +0.141 A ATOM 11 F LIG 1 1.917 -0.801 4.004 0.00 0.00 -0.204 F ATOM 12 C LIG 1 0.851 -0.339 1.950 0.00 0.00 +0.030 A ATOM 13 C LIG 1 0.806 -0.464 0.561 0.00 0.00 +0.002 A ENDBRANCH 1 9 BRANCH 3 14 ATOM 14 N LIG 1 4.169 -4.744 5.338 0.00 0.00 -0.101 N ATOM 15 H LIG 1 3.205 -4.981 5.425 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 4.880 -5.228 5.840 0.00 0.00 +0.000 HD ENDBRANCH 3 14 BRANCH 4 17 ATOM 17 N LIG 1 6.908 -4.148 4.976 0.00 0.00 +0.084 N ATOM 18 O LIG 1 7.410 -5.212 4.543 0.00 0.00 +0.042 OA ATOM 19 O LIG 1 7.267 -3.635 6.063 0.00 0.00 -0.576 OA ENDBRANCH 4 17 TORSDOF 3 ENDMDL MODEL 2339 REMARK Name = DCSD002593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.081 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.324 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.240 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.211 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.140 A ATOM 6 CL LIG 1 0.972 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.037 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -0.040 0.149 -0.302 0.00 0.00 +0.084 N ATOM 9 O LIG 1 -0.686 1.222 -0.365 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 0.380 -0.439 -1.327 0.00 0.00 -0.576 OA ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 N LIG 1 -1.820 -1.688 0.899 0.00 0.00 -0.101 N ATOM 12 H LIG 1 -2.463 -2.300 1.350 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -2.027 -1.253 0.027 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 2340 REMARK Name = DCSD002594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.481 4.451 0.697 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -0.978 5.525 0.361 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -1.063 3.204 0.454 0.00 0.00 -0.246 N ATOM 4 C LIG 1 -2.369 3.107 -0.199 0.00 0.00 +0.099 C ATOM 5 C LIG 1 -2.305 2.180 -1.420 0.00 0.00 +0.053 C ATOM 6 C LIG 1 -1.718 0.815 -1.029 0.00 0.00 +0.006 C ATOM 7 C LIG 1 -0.367 0.977 -0.333 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -0.466 1.927 0.858 0.00 0.00 +0.097 C ENDROOT BRANCH 1 9 ATOM 9 O LIG 1 0.716 4.356 1.357 0.00 0.00 -0.442 OA BRANCH 9 10 ATOM 10 C LIG 1 1.378 5.593 1.644 0.00 0.00 +0.138 C ATOM 11 C LIG 1 1.678 6.303 0.324 0.00 0.00 +0.044 C ATOM 12 C LIG 1 2.674 5.261 2.381 0.00 0.00 +0.044 C ATOM 13 C LIG 1 0.462 6.443 2.524 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 14 ATOM 14 C LIG 1 -3.685 2.017 -2.049 0.00 0.00 +0.184 C BRANCH 14 15 ATOM 15 O LIG 1 -3.558 1.223 -3.214 0.00 0.00 -0.220 OA ATOM 16 H LIG 1 -4.447 1.132 -3.597 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 2341 REMARK Name = DCSD002595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.481 4.451 0.697 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -0.978 5.525 0.361 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -1.063 3.204 0.454 0.00 0.00 -0.246 N ATOM 4 C LIG 1 -2.369 3.107 -0.199 0.00 0.00 +0.099 C ATOM 5 C LIG 1 -2.305 2.180 -1.420 0.00 0.00 +0.053 C ATOM 6 C LIG 1 -1.718 0.815 -1.029 0.00 0.00 +0.006 C ATOM 7 C LIG 1 -0.367 0.977 -0.333 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -0.466 1.927 0.858 0.00 0.00 +0.097 C ENDROOT BRANCH 1 9 ATOM 9 O LIG 1 0.716 4.356 1.357 0.00 0.00 -0.442 OA BRANCH 9 10 ATOM 10 C LIG 1 1.378 5.593 1.644 0.00 0.00 +0.138 C ATOM 11 C LIG 1 1.678 6.303 0.324 0.00 0.00 +0.044 C ATOM 12 C LIG 1 2.674 5.261 2.381 0.00 0.00 +0.044 C ATOM 13 C LIG 1 0.462 6.443 2.524 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 14 ATOM 14 C LIG 1 -3.685 2.017 -2.049 0.00 0.00 +0.184 C BRANCH 14 15 ATOM 15 O LIG 1 -3.558 1.223 -3.214 0.00 0.00 -0.220 OA ATOM 16 H LIG 1 -4.447 1.132 -3.597 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 2342 REMARK Name = DCSD002596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.034 -0.228 0.710 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.959 -0.300 1.771 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.321 -0.166 2.997 0.00 0.00 +0.040 A ATOM 4 C LIG 1 0.909 0.024 3.231 0.00 0.00 +0.104 A ATOM 5 N LIG 1 0.691 0.109 4.555 0.00 0.00 -0.148 NA ATOM 6 N LIG 1 1.911 -0.022 5.111 0.00 0.00 -0.146 N ATOM 7 H LIG 1 1.977 0.014 6.120 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.008 0.092 2.152 0.00 0.00 +0.021 A ATOM 9 C LIG 1 2.930 -0.190 4.219 0.00 0.00 +0.124 A ATOM 10 C LIG 1 0.627 -0.041 0.890 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 2343 REMARK Name = DCSD002597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.046 A ATOM 3 BR LIG 1 4.255 -2.445 3.046 0.00 0.00 -0.048 Br ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.141 A ATOM 6 F LIG 1 -0.272 0.066 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ATOM 8 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 4.007 -2.207 -0.127 0.00 0.00 +0.101 C ATOM 10 N LIG 1 4.887 -2.673 -0.723 0.00 0.00 -0.191 NA ENDBRANCH 1 9 TORSDOF 1 ENDMDL MODEL 2344 REMARK Name = DCSD002598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.035 1.990 -0.151 0.00 0.00 +0.031 A ATOM 2 C LIG 1 0.996 1.165 -1.342 0.00 0.00 +0.140 A ATOM 3 F LIG 1 1.583 1.647 -2.457 0.00 0.00 -0.204 F ATOM 4 C LIG 1 0.405 -0.038 -1.359 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -0.204 -0.508 -0.155 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -0.193 0.291 1.083 0.00 0.00 +0.081 A ATOM 7 N LIG 1 -0.772 -0.217 2.130 0.00 0.00 -0.244 NA ATOM 8 C LIG 1 -1.271 -1.528 1.645 0.00 0.00 +0.095 C ATOM 9 C LIG 1 -0.862 -1.609 0.206 0.00 0.00 -0.000 C ATOM 10 C LIG 1 0.483 1.609 1.013 0.00 0.00 +0.021 A ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -1.199 -2.802 -0.614 0.00 0.00 +0.049 C BRANCH 11 12 ATOM 12 C LIG 1 -2.707 -3.013 -0.681 0.00 0.00 +0.114 C BRANCH 12 13 ATOM 13 N LIG 1 -3.025 -4.177 -1.476 0.00 0.00 -0.131 NA ATOM 14 H LIG 1 -2.425 -4.980 -1.419 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -3.931 -4.239 -1.903 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 TORSDOF 3 ENDMDL MODEL 2345 REMARK Name = DCSD002599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.195 -1.915 4.850 0.00 0.00 +0.130 NA ATOM 2 F LIG 1 3.171 -3.266 4.601 0.00 0.00 -0.086 F ENDROOT BRANCH 1 3 ATOM 3 S LIG 1 1.747 -1.102 4.421 0.00 0.00 +0.107 S ATOM 4 O LIG 1 0.657 -2.068 4.418 0.00 0.00 -0.149 OA ATOM 5 O LIG 1 1.627 0.102 5.233 0.00 0.00 -0.149 OA BRANCH 3 9 ATOM 6 C LIG 1 2.471 0.114 0.111 0.00 0.00 +0.000 A ATOM 7 C LIG 1 2.287 -1.230 0.435 0.00 0.00 +0.001 A ATOM 8 C LIG 1 2.064 -1.604 1.760 0.00 0.00 +0.020 A ATOM 9 C LIG 1 2.024 -0.634 2.761 0.00 0.00 +0.126 A ATOM 10 C LIG 1 2.208 0.710 2.438 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.431 1.084 1.113 0.00 0.00 +0.001 A ENDBRANCH 3 9 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 S LIG 1 4.763 -1.233 4.864 0.00 0.00 +0.107 S ATOM 13 O LIG 1 4.660 0.207 5.004 0.00 0.00 -0.149 OA ATOM 14 O LIG 1 5.602 -1.992 5.772 0.00 0.00 -0.149 OA BRANCH 12 15 ATOM 15 C LIG 1 5.351 -1.581 3.235 0.00 0.00 +0.126 A ATOM 16 C LIG 1 5.655 -2.892 2.868 0.00 0.00 +0.020 A ATOM 17 C LIG 1 6.123 -3.166 1.582 0.00 0.00 +0.001 A ATOM 18 C LIG 1 6.286 -2.128 0.664 0.00 0.00 +0.000 A ATOM 19 C LIG 1 5.982 -0.818 1.031 0.00 0.00 +0.001 A ATOM 20 C LIG 1 5.515 -0.544 2.316 0.00 0.00 +0.020 A ENDBRANCH 12 15 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 2346 REMARK Name = DCSD002600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.085 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.099 A ATOM 3 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.019 A ATOM 4 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.012 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.730 -1.085 4.088 0.00 0.00 -0.127 N ATOM 8 H LIG 1 2.491 -1.468 4.608 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.967 -0.625 4.537 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 1 10 ATOM 10 C LIG 1 3.956 -2.269 2.715 0.00 0.00 +0.102 C ATOM 11 N LIG 1 4.830 -2.769 3.292 0.00 0.00 -0.191 NA ENDBRANCH 1 10 TORSDOF 2 ENDMDL MODEL 2347 REMARK Name = DCSD002601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.236 0.053 0.721 0.00 0.00 -0.101 N ATOM 2 C LIG 1 -0.025 -0.583 -0.494 0.00 0.00 +0.254 C ATOM 3 O LIG 1 0.188 -1.772 -0.731 0.00 0.00 -0.273 OA ATOM 4 C LIG 1 -0.614 0.320 -1.552 0.00 0.00 +0.097 C ENDROOT BRANCH 1 5 ATOM 5 N LIG 1 0.781 -0.742 1.732 0.00 0.00 +0.001 NA ATOM 6 H LIG 1 1.375 -1.439 1.283 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 1.400 -0.149 2.284 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.025 1.369 0.910 0.00 0.00 +0.194 C ATOM 9 N LIG 1 -0.251 2.496 1.067 0.00 0.00 -0.172 NA ENDBRANCH 1 8 TORSDOF 2 ENDMDL MODEL 2348 REMARK Name = DCSD002602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.992 1.681 0.108 0.00 0.00 +0.008 C ATOM 2 C LIG 1 0.397 1.275 1.247 0.00 0.00 +0.081 C ATOM 3 C LIG 1 -0.373 0.043 1.311 0.00 0.00 +0.027 C ATOM 4 C LIG 1 -0.472 -0.683 0.187 0.00 0.00 +0.101 C ATOM 5 N LIG 1 -1.091 -1.768 0.046 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 -0.861 -2.059 -1.293 0.00 0.00 +0.199 C ATOM 7 N LIG 1 -0.137 -1.209 -1.967 0.00 0.00 -0.223 NA ATOM 8 C LIG 1 0.159 -0.258 -1.034 0.00 0.00 +0.101 C ATOM 9 C LIG 1 0.870 0.875 -1.104 0.00 0.00 +0.021 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 0.517 2.103 2.499 0.00 0.00 +0.388 C ATOM 11 O LIG 1 0.482 1.453 3.586 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 0.640 3.350 2.317 0.00 0.00 -0.241 OA ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 2349 REMARK Name = DCSD002603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.049 -1.183 0.442 0.00 0.00 +0.111 C ATOM 2 N LIG 1 1.220 -2.240 -0.121 0.00 0.00 -0.256 N ATOM 3 C LIG 1 0.029 -1.617 0.069 0.00 0.00 +0.231 C ATOM 4 O LIG 1 -1.112 -1.917 -0.197 0.00 0.00 -0.275 OA ATOM 5 C LIG 1 0.743 -0.404 0.695 0.00 0.00 +0.100 C ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 1.554 -3.363 -0.847 0.00 0.00 +0.054 A ATOM 7 C LIG 1 2.877 -3.804 -0.880 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.214 -4.941 -1.615 0.00 0.00 +0.031 A ATOM 9 C LIG 1 2.229 -5.635 -2.317 0.00 0.00 +0.140 A ATOM 10 F LIG 1 2.554 -6.727 -3.023 0.00 0.00 -0.204 F ATOM 11 C LIG 1 0.906 -5.194 -2.284 0.00 0.00 +0.031 A ATOM 12 C LIG 1 0.569 -4.057 -1.549 0.00 0.00 +0.017 A ENDBRANCH 2 6 BRANCH 1 14 ATOM 13 C LIG 1 4.454 -0.545 -0.069 0.00 0.00 +0.001 A ATOM 14 C LIG 1 3.123 -0.592 -0.484 0.00 0.00 -0.003 A ATOM 15 C LIG 1 2.767 -0.103 -1.741 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.742 0.434 -2.582 0.00 0.00 +0.042 A ATOM 17 C LIG 1 5.073 0.480 -2.167 0.00 0.00 +0.196 A ATOM 18 C LIG 1 5.429 -0.009 -0.910 0.00 0.00 +0.042 A BRANCH 17 19 ATOM 19 O LIG 1 6.023 1.005 -2.987 0.00 0.00 -0.287 OA ATOM 20 H LIG 1 6.894 0.969 -2.560 0.00 0.00 +0.000 HD ENDBRANCH 17 19 ENDBRANCH 1 14 BRANCH 5 21 ATOM 21 C LIG 1 0.346 -0.127 2.137 0.00 0.00 +0.014 C BRANCH 21 22 ATOM 22 C LIG 1 1.063 1.108 2.686 0.00 0.00 +0.038 C BRANCH 22 23 ATOM 23 C LIG 1 0.671 1.441 4.134 0.00 0.00 +0.174 C BRANCH 23 24 ATOM 24 C LIG 1 -0.660 2.143 4.262 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -1.829 1.398 4.417 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -3.058 2.046 4.536 0.00 0.00 +0.029 A ATOM 27 C LIG 1 -3.119 3.440 4.501 0.00 0.00 +0.140 A ATOM 28 F LIG 1 -4.299 4.062 4.618 0.00 0.00 -0.204 F ATOM 29 C LIG 1 -1.950 4.185 4.346 0.00 0.00 +0.029 A ATOM 30 C LIG 1 -0.720 3.537 4.227 0.00 0.00 +0.001 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 1.672 2.286 4.705 0.00 0.00 -0.218 OA ATOM 32 H LIG 1 2.513 1.814 4.610 0.00 0.00 +0.000 HD ENDBRANCH 23 31 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 5 21 TORSDOF 8 ENDMDL MODEL 2350 REMARK Name = DCSD002604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.671 0.543 1.710 0.00 0.00 +0.341 C ATOM 2 O LIG 1 -4.548 1.097 1.066 0.00 0.00 -0.245 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -5.253 -0.950 2.931 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -3.943 -0.530 2.700 0.00 0.00 +0.076 A ATOM 5 C LIG 1 -2.888 -1.117 3.400 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -3.144 -2.124 4.330 0.00 0.00 +0.018 A ATOM 7 C LIG 1 -4.454 -2.545 4.560 0.00 0.00 +0.089 A ATOM 8 C LIG 1 -5.508 -1.958 3.861 0.00 0.00 +0.018 A BRANCH 7 9 ATOM 9 N LIG 1 -4.712 -3.564 5.500 0.00 0.00 -0.128 N ATOM 10 H LIG 1 -3.952 -3.944 6.029 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -5.658 -3.824 5.691 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 1 12 ATOM 12 O LIG 1 -2.337 0.804 1.637 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.950 1.820 0.719 0.00 0.00 +0.210 C BRANCH 13 14 ATOM 14 C LIG 1 -0.418 2.022 0.729 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -0.003 2.868 1.948 0.00 0.00 +0.005 C ATOM 16 C LIG 1 0.284 0.652 0.833 0.00 0.00 +0.005 C BRANCH 14 17 ATOM 17 C LIG 1 0.042 2.699 -0.582 0.00 0.00 +0.076 C BRANCH 17 18 ATOM 18 N LIG 1 -0.162 4.123 -0.604 0.00 0.00 -0.273 NA BRANCH 18 19 ATOM 19 C LIG 1 0.687 4.770 -1.616 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.330 4.313 -2.989 0.00 0.00 +0.019 C ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 -1.571 4.458 -0.858 0.00 0.00 +0.072 C ATOM 22 C LIG 1 -1.794 5.930 -0.795 0.00 0.00 +0.019 C ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 9 ENDMDL MODEL 2351 REMARK Name = DCSD002605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.927 -0.708 -1.700 0.00 0.00 +0.146 C ATOM 2 C LIG 1 -0.913 -0.452 -0.865 0.00 0.00 +0.077 C ATOM 3 S LIG 1 -0.842 1.016 0.065 0.00 0.00 -0.101 S ATOM 4 C LIG 1 0.554 0.476 1.124 0.00 0.00 +0.086 C ATOM 5 C LIG 1 1.463 -0.409 0.266 0.00 0.00 +0.078 C ATOM 6 S LIG 1 0.402 -1.570 -0.654 0.00 0.00 -0.104 S ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.263 1.647 1.766 0.00 0.00 -0.001 A ATOM 8 C LIG 1 1.293 1.815 3.150 0.00 0.00 +0.055 A ATOM 9 CL LIG 1 0.521 0.691 4.207 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 1.956 2.910 3.705 0.00 0.00 +0.022 A ATOM 11 C LIG 1 2.588 3.837 2.876 0.00 0.00 +0.059 A ATOM 12 CL LIG 1 3.408 5.186 3.561 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 2.558 3.668 1.492 0.00 0.00 +0.011 A ATOM 14 C LIG 1 1.896 2.574 0.936 0.00 0.00 -0.002 A ENDBRANCH 4 7 BRANCH 1 15 ATOM 15 N LIG 1 -2.000 -1.884 -2.455 0.00 0.00 -0.277 N ATOM 16 C LIG 1 -3.087 -2.836 -2.348 0.00 0.00 +0.103 C ATOM 17 C LIG 1 -2.555 -3.798 -3.379 0.00 0.00 +0.120 C ATOM 18 N LIG 1 -1.432 -3.429 -3.913 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 -1.127 -2.234 -3.306 0.00 0.00 +0.183 C ENDBRANCH 1 15 BRANCH 1 20 ATOM 20 C LIG 1 -2.981 0.246 -1.834 0.00 0.00 +0.119 C ATOM 21 N LIG 1 -3.837 1.022 -1.943 0.00 0.00 -0.189 NA ENDBRANCH 1 20 TORSDOF 3 ENDMDL MODEL 2352 REMARK Name = DCSD002606 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.228 -0.404 -1.796 0.00 0.00 +0.024 A ATOM 2 C LIG 1 0.434 -0.695 -0.705 0.00 0.00 +0.136 A ATOM 3 S LIG 1 0.161 -2.380 -0.538 0.00 0.00 -0.049 S ATOM 4 C LIG 1 1.100 -2.702 -1.905 0.00 0.00 +0.150 A ATOM 5 S LIG 1 1.282 -4.361 -2.459 0.00 0.00 +0.069 S ATOM 6 O LIG 1 -0.007 -4.701 -3.028 0.00 0.00 -0.152 OA ATOM 7 O LIG 1 1.861 -5.099 -1.356 0.00 0.00 -0.152 OA ATOM 8 N LIG 1 2.454 -4.171 -3.719 0.00 0.00 -0.153 NA ATOM 9 C LIG 1 2.278 -2.938 -4.568 0.00 0.00 +0.118 C ATOM 10 C LIG 1 2.494 -1.648 -3.737 0.00 0.00 +0.114 C ATOM 11 C LIG 1 1.627 -1.579 -2.505 0.00 0.00 +0.022 A ENDROOT BRANCH 2 12 ATOM 12 S LIG 1 -0.340 0.300 0.520 0.00 0.00 +0.016 S ATOM 13 O LIG 1 -1.695 -0.185 0.719 0.00 0.00 -0.168 OA ATOM 14 O LIG 1 -0.104 1.689 0.167 0.00 0.00 -0.168 OA ATOM 15 C LIG 1 0.570 -0.058 2.003 0.00 0.00 +0.182 C ENDBRANCH 2 12 BRANCH 10 16 ATOM 16 N LIG 1 3.893 -1.553 -3.312 0.00 0.00 -0.213 NA ATOM 17 H LIG 1 4.196 -2.465 -2.977 0.00 0.00 +0.000 HD BRANCH 16 18 ATOM 18 C LIG 1 4.738 -1.135 -4.419 0.00 0.00 +0.089 C ATOM 19 C LIG 1 6.165 -1.037 -3.999 0.00 0.00 +0.020 C ENDBRANCH 16 18 ENDBRANCH 10 16 BRANCH 8 20 ATOM 20 C LIG 1 2.752 -5.383 -4.517 0.00 0.00 +0.099 C BRANCH 20 21 ATOM 21 C LIG 1 4.188 -5.407 -5.026 0.00 0.00 +0.051 C BRANCH 21 22 ATOM 22 C LIG 1 5.214 -5.399 -3.900 0.00 0.00 +0.144 C BRANCH 22 23 ATOM 23 O LIG 1 6.517 -5.406 -4.468 0.00 0.00 -0.351 OA ATOM 24 C LIG 1 7.524 -5.423 -3.466 0.00 0.00 +0.174 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 8 20 TORSDOF 7 ENDMDL MODEL 2353 REMARK Name = DCSD002607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.391 -0.484 0.173 0.00 0.00 -0.227 A ATOM 2 C LIG 1 0.882 -0.382 1.467 0.00 0.00 +0.099 A ATOM 3 N LIG 1 1.716 -0.475 2.515 0.00 0.00 -0.241 NA ATOM 4 C LIG 1 1.190 -0.369 3.748 0.00 0.00 -0.088 A ATOM 5 C LIG 1 -0.152 -0.171 3.943 0.00 0.00 -0.088 A ATOM 6 N LIG 1 -1.009 -0.074 2.911 0.00 0.00 -0.241 NA ATOM 7 C LIG 1 -0.508 -0.178 1.669 0.00 0.00 +0.099 A ATOM 8 C LIG 1 -1.365 -0.079 0.574 0.00 0.00 -0.227 A ATOM 9 C LIG 1 -0.844 -0.193 -0.698 0.00 0.00 -0.023 A ATOM 10 C LIG 1 -1.521 -0.088 -2.041 0.00 0.00 -0.203 C ATOM 11 C LIG 1 -1.443 1.348 -2.600 0.00 0.00 +0.786 C ATOM 12 N LIG 1 -0.090 1.941 -2.576 0.00 0.00 -0.217 NA ATOM 13 H LIG 1 0.096 2.265 -1.625 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 0.980 0.993 -2.952 0.00 0.00 +0.786 C ATOM 15 C LIG 1 0.804 -0.429 -2.379 0.00 0.00 -0.203 C ATOM 16 C LIG 1 -0.556 -0.965 -2.858 0.00 0.00 +0.012 C ATOM 17 C LIG 1 0.526 -0.394 -0.897 0.00 0.00 -0.023 A ENDROOT TORSDOF 0 ENDMDL MODEL 2354 REMARK Name = DCSD002608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.419 -2.540 -2.057 0.00 0.00 -0.215 NA ATOM 2 H LIG 1 5.142 -2.483 -3.038 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 4.383 -1.956 -1.226 0.00 0.00 +0.095 C ATOM 4 C LIG 1 3.005 -2.216 -1.849 0.00 0.00 +0.024 C BRANCH 3 9 ATOM 5 C LIG 1 3.489 0.056 3.456 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.928 -1.250 3.674 0.00 0.00 +0.000 A ATOM 7 C LIG 1 4.261 -2.084 2.594 0.00 0.00 -0.000 A ATOM 8 C LIG 1 4.147 -1.586 1.274 0.00 0.00 -0.003 A ATOM 9 C LIG 1 4.480 -2.420 0.195 0.00 0.00 -0.006 A ATOM 10 C LIG 1 4.918 -3.726 0.413 0.00 0.00 -0.003 A ATOM 11 C LIG 1 5.030 -4.216 1.711 0.00 0.00 -0.000 A ATOM 12 C LIG 1 3.704 -0.269 1.073 0.00 0.00 -0.000 A ATOM 13 C LIG 1 4.704 -3.401 2.795 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.378 0.546 2.158 0.00 0.00 +0.000 A ENDBRANCH 3 9 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 C LIG 1 6.688 -1.842 -1.882 0.00 0.00 +0.089 C BRANCH 15 16 ATOM 16 C LIG 1 7.810 -2.441 -2.729 0.00 0.00 +0.024 C BRANCH 16 17 ATOM 17 C LIG 1 9.159 -1.723 -2.596 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 9.729 -1.747 -1.201 0.00 0.00 -0.022 A ATOM 19 C LIG 1 9.419 -0.727 -0.302 0.00 0.00 -0.000 A ATOM 20 C LIG 1 9.946 -0.751 0.990 0.00 0.00 +0.071 A ATOM 21 C LIG 1 10.783 -1.796 1.382 0.00 0.00 +0.004 A ATOM 22 C LIG 1 11.093 -2.816 0.483 0.00 0.00 -0.000 A ATOM 23 C LIG 1 10.566 -2.792 -0.808 0.00 0.00 -0.004 A BRANCH 20 24 ATOM 24 C LIG 1 9.615 0.340 1.951 0.00 0.00 +0.419 C ATOM 25 F LIG 1 8.275 0.436 2.195 0.00 0.00 -0.166 F ATOM 26 F LIG 1 10.000 1.579 1.525 0.00 0.00 -0.166 F ATOM 27 F LIG 1 10.200 0.187 3.176 0.00 0.00 -0.166 F ENDBRANCH 20 24 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 2355 REMARK Name = DCSD002609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.446 -2.156 0.168 0.00 0.00 +0.148 C ATOM 2 C LIG 1 1.248 -3.022 1.169 0.00 0.00 +0.053 C ATOM 3 C LIG 1 2.651 -2.476 1.452 0.00 0.00 +0.092 C ATOM 4 N LIG 1 2.609 -1.085 1.899 0.00 0.00 -0.218 NA ATOM 5 H LIG 1 3.561 -0.750 2.046 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.938 -0.226 0.924 0.00 0.00 +0.092 C ATOM 7 C LIG 1 0.505 -0.696 0.679 0.00 0.00 +0.053 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.551 -2.501 -3.994 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.283 -3.179 -3.019 0.00 0.00 -0.000 A ATOM 10 C LIG 1 1.926 -3.068 -1.675 0.00 0.00 -0.002 A ATOM 11 C LIG 1 0.837 -2.278 -1.306 0.00 0.00 +0.005 A ATOM 12 C LIG 1 0.105 -1.600 -2.281 0.00 0.00 -0.002 A ATOM 13 C LIG 1 0.462 -1.712 -3.625 0.00 0.00 -0.000 A ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 O LIG 1 -0.919 -2.599 0.228 0.00 0.00 -0.221 OA ATOM 15 H LIG 1 -1.194 -2.531 1.157 0.00 0.00 +0.000 HD ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 2356 REMARK Name = DCSD002610 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.378 3.342 1.061 0.00 0.00 -0.000 A ATOM 2 C LIG 1 0.295 2.213 1.878 0.00 0.00 -0.002 A ATOM 3 C LIG 1 0.148 0.973 1.276 0.00 0.00 +0.003 A ATOM 4 C LIG 1 0.065 -0.376 1.898 0.00 0.00 +0.138 C ATOM 5 O LIG 1 -0.331 -1.239 0.804 0.00 0.00 -0.352 OA ATOM 6 C LIG 1 -0.042 -0.597 -0.471 0.00 0.00 +0.116 C ATOM 7 C LIG 1 1.260 -1.185 -1.035 0.00 0.00 +0.064 C ATOM 8 C LIG 1 1.068 -2.641 -1.451 0.00 0.00 +0.145 C ATOM 9 O LIG 1 -0.012 -2.767 -2.374 0.00 0.00 -0.354 OA ATOM 10 C LIG 1 -1.256 -2.360 -1.806 0.00 0.00 +0.145 C ATOM 11 C LIG 1 -1.214 -0.884 -1.417 0.00 0.00 +0.064 C ATOM 12 C LIG 1 -0.963 -0.502 3.007 0.00 0.00 +0.037 C ATOM 13 C LIG 1 0.097 0.846 -0.108 0.00 0.00 +0.001 A ATOM 14 C LIG 1 0.184 1.960 -0.928 0.00 0.00 -0.002 A ATOM 15 C LIG 1 0.323 3.216 -0.334 0.00 0.00 -0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 2357 REMARK Name = DCSD002613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.478 -0.921 4.579 0.00 0.00 +0.521 C ATOM 2 O LIG 1 -0.546 -0.758 3.926 0.00 0.00 -0.202 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 1.759 -1.098 4.036 0.00 0.00 -0.393 OA BRANCH 3 7 ATOM 4 C LIG 1 1.886 -1.039 -0.113 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.690 -2.244 0.562 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.647 -2.263 1.956 0.00 0.00 +0.038 A ATOM 7 C LIG 1 1.800 -1.078 2.676 0.00 0.00 +0.152 A ATOM 8 C LIG 1 1.996 0.127 2.001 0.00 0.00 +0.038 A ATOM 9 C LIG 1 2.039 0.146 0.607 0.00 0.00 +0.003 A ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 O LIG 1 0.572 -0.960 5.964 0.00 0.00 -0.393 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.661 -0.790 6.600 0.00 0.00 +0.152 A ATOM 12 C LIG 1 -1.099 0.489 6.941 0.00 0.00 +0.038 A ATOM 13 C LIG 1 -2.329 0.659 7.577 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -3.120 -0.451 7.873 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.682 -1.730 7.532 0.00 0.00 +0.003 A ATOM 16 C LIG 1 -1.452 -1.900 6.896 0.00 0.00 +0.038 A ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2358 REMARK Name = DCSD002614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.244 -2.848 2.926 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -2.111 -2.196 3.814 0.00 0.00 +0.081 A ATOM 3 N LIG 1 -2.446 -0.987 3.235 0.00 0.00 -0.174 N ATOM 4 H LIG 1 -3.055 -0.269 3.608 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 -1.796 -0.830 1.947 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -2.640 -2.601 5.127 0.00 0.00 +0.054 C ATOM 7 C LIG 1 -1.064 -1.987 1.782 0.00 0.00 +0.158 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -1.913 0.340 1.025 0.00 0.00 +0.087 C ATOM 9 C LIG 1 -2.841 1.445 1.568 0.00 0.00 +0.024 C ATOM 10 C LIG 1 -0.524 0.970 0.810 0.00 0.00 +0.024 C ATOM 11 C LIG 1 -2.491 -0.123 -0.326 0.00 0.00 +0.024 C ENDBRANCH 5 8 BRANCH 7 12 ATOM 12 C LIG 1 -0.190 -2.322 0.578 0.00 0.00 +0.405 C ATOM 13 O LIG 1 0.407 -3.435 0.604 0.00 0.00 -0.239 OA ATOM 14 O LIG 1 -0.140 -1.459 -0.343 0.00 0.00 -0.239 OA ENDBRANCH 7 12 TORSDOF 2 ENDMDL MODEL 2359 REMARK Name = DCSD002615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.117 -0.461 1.204 0.00 0.00 +0.349 C ATOM 2 O LIG 1 -0.755 -1.323 0.353 0.00 0.00 -0.445 OA ATOM 3 C LIG 1 -0.737 -0.790 -0.979 0.00 0.00 +0.235 C ATOM 4 C LIG 1 0.417 0.195 -0.980 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.013 -0.643 2.405 0.00 0.00 -0.247 OA ATOM 6 C LIG 1 0.384 0.734 0.439 0.00 0.00 +0.253 C ATOM 7 F LIG 1 1.644 1.075 0.817 0.00 0.00 -0.226 F ATOM 8 C LIG 1 -0.524 1.932 0.670 0.00 0.00 +0.050 C ENDROOT BRANCH 4 9 ATOM 9 O LIG 1 0.231 1.204 -1.954 0.00 0.00 -0.216 OA ATOM 10 H LIG 1 0.175 0.761 -2.819 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 3 11 ATOM 11 C LIG 1 -0.554 -1.922 -1.975 0.00 0.00 +0.228 C BRANCH 11 12 ATOM 12 O LIG 1 -1.673 -2.790 -1.891 0.00 0.00 -0.216 OA ATOM 13 H LIG 1 -1.529 -3.501 -2.537 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 2360 REMARK Name = DCSD002616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.378 -0.945 -0.091 0.00 0.00 +0.108 C ATOM 2 C LIG 1 -1.073 0.348 0.205 0.00 0.00 +0.064 C ATOM 3 N LIG 1 0.113 1.221 0.429 0.00 0.00 -0.253 N ATOM 4 N LIG 1 1.278 0.562 0.271 0.00 0.00 -0.174 NA ATOM 5 C LIG 1 0.074 2.629 0.814 0.00 0.00 +0.153 C ATOM 6 C LIG 1 -1.935 0.312 1.456 0.00 0.00 +0.052 C ATOM 7 C LIG 1 0.947 -0.742 -0.042 0.00 0.00 +0.086 C ATOM 8 C LIG 1 2.047 -1.720 -0.259 0.00 0.00 +0.054 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -1.111 -2.235 -0.369 0.00 0.00 +0.390 C ATOM 10 O LIG 1 -1.869 -2.218 -1.382 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 -0.878 -3.175 0.445 0.00 0.00 -0.240 OA ENDBRANCH 1 9 TORSDOF 1 ENDMDL MODEL 2361 REMARK Name = DCSD002617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.666 -0.807 -0.125 0.00 0.00 +0.095 C ATOM 2 N LIG 1 0.543 -0.653 -0.953 0.00 0.00 -0.215 NA ATOM 3 H LIG 1 0.335 -0.022 -1.728 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 1.659 -0.095 -0.188 0.00 0.00 +0.089 C ATOM 5 C LIG 1 1.307 1.262 0.417 0.00 0.00 +0.019 C ATOM 6 C LIG 1 0.053 1.172 1.279 0.00 0.00 +0.003 C ATOM 7 C LIG 1 -1.091 0.538 0.492 0.00 0.00 +0.022 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 -3.898 -2.534 -2.392 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.989 -1.679 -3.014 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -1.942 -1.120 -2.280 0.00 0.00 -0.003 A ATOM 11 C LIG 1 -1.806 -1.417 -0.924 0.00 0.00 -0.006 A ATOM 12 C LIG 1 -2.715 -2.272 -0.302 0.00 0.00 -0.003 A ATOM 13 C LIG 1 -3.761 -2.830 -1.036 0.00 0.00 -0.000 A ENDBRANCH 1 11 TORSDOF 1 ENDMDL MODEL 2362 REMARK Name = DCSD002618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.655 -0.778 -0.364 0.00 0.00 +0.120 A ATOM 2 N LIG 1 0.260 -2.084 -0.442 0.00 0.00 -0.221 N ATOM 3 H LIG 1 -0.644 -2.453 -0.180 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 1.313 -2.802 -0.937 0.00 0.00 +0.199 A ATOM 5 N LIG 1 2.354 -2.037 -1.181 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 1.950 -0.774 -0.826 0.00 0.00 +0.102 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 2.806 0.337 -0.946 0.00 0.00 +0.028 C ATOM 8 C LIG 1 4.113 0.331 -1.387 0.00 0.00 +0.088 C BRANCH 8 9 ATOM 9 C LIG 1 4.859 -0.937 -1.830 0.00 0.00 +0.388 C ATOM 10 O LIG 1 5.495 -1.570 -0.941 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 4.743 -1.198 -3.064 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 6 7 TORSDOF 2 ENDMDL MODEL 2363 REMARK Name = DCSD002619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.215 -1.673 -0.942 0.00 0.00 +0.202 A ATOM 2 N LIG 1 -0.956 -3.018 -0.990 0.00 0.00 -0.205 NA ATOM 3 C LIG 1 0.185 -3.125 -0.349 0.00 0.00 +0.206 A ATOM 4 O LIG 1 0.704 -1.957 0.119 0.00 0.00 -0.434 OA ATOM 5 C LIG 1 0.973 -4.336 -0.074 0.00 0.00 +0.095 C ATOM 6 C LIG 1 -0.209 -1.024 -0.270 0.00 0.00 +0.242 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 0.066 0.370 0.094 0.00 0.00 +0.453 C ATOM 8 F LIG 1 1.242 0.853 -0.429 0.00 0.00 -0.163 F ATOM 9 F LIG 1 0.171 0.598 1.446 0.00 0.00 -0.163 F ATOM 10 F LIG 1 -0.890 1.269 -0.322 0.00 0.00 -0.163 F ENDBRANCH 6 7 BRANCH 1 11 ATOM 11 C LIG 1 -2.445 -1.008 -1.551 0.00 0.00 +0.408 C ATOM 12 OXT LIG 1 -2.536 0.245 -1.420 0.00 0.00 -0.239 OA ATOM 13 O LIG 1 -3.268 -1.767 -2.136 0.00 0.00 -0.239 OA ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 2364 REMARK Name = DCSD002620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.573 -0.528 -2.105 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.510 -1.752 -2.729 0.00 0.00 +0.123 A ATOM 3 O LIG 1 0.025 -2.696 -1.880 0.00 0.00 -0.453 OA ATOM 4 C LIG 1 -0.223 -2.068 -0.701 0.00 0.00 +0.222 A ATOM 5 C LIG 1 0.854 -2.211 -4.082 0.00 0.00 +0.072 C ATOM 6 C LIG 1 0.097 -0.733 -0.788 0.00 0.00 +0.121 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.760 -2.909 0.379 0.00 0.00 +0.451 C ATOM 8 F LIG 1 0.072 -3.943 0.731 0.00 0.00 -0.163 F ATOM 9 F LIG 1 -1.960 -3.512 0.086 0.00 0.00 -0.163 F ATOM 10 F LIG 1 -0.998 -2.240 1.556 0.00 0.00 -0.163 F ENDBRANCH 4 7 BRANCH 6 11 ATOM 11 C LIG 1 -0.033 0.312 0.307 0.00 0.00 +0.391 C ATOM 12 O LIG 1 -0.485 -0.080 1.422 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 0.321 1.492 0.016 0.00 0.00 -0.240 OA ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 2365 REMARK Name = DCSD002621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.212 -0.428 2.868 0.00 0.00 +0.113 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -1.727 -4.467 3.277 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -2.556 -3.457 2.788 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -2.068 -2.157 2.657 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -0.751 -1.867 3.014 0.00 0.00 -0.013 A ATOM 6 C LIG 1 0.078 -2.877 3.502 0.00 0.00 -0.004 A ATOM 7 C LIG 1 -0.410 -4.177 3.634 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.211 -0.011 4.325 0.00 0.00 +0.367 C ATOM 9 O LIG 1 1.403 -0.275 4.652 0.00 0.00 -0.245 OA ATOM 10 O LIG 1 -0.693 0.541 5.020 0.00 0.00 -0.245 OA ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 C LIG 1 -1.291 0.617 2.447 0.00 0.00 +0.015 C ATOM 12 C LIG 1 -0.792 2.053 2.293 0.00 0.00 +0.001 C ENDBRANCH 1 11 BRANCH 1 13 ATOM 13 C LIG 1 1.002 -0.413 1.894 0.00 0.00 +0.015 C ATOM 14 C LIG 1 0.700 -0.905 0.481 0.00 0.00 +0.001 C ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 2366 REMARK Name = DCSD002623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.889 -1.968 0.241 0.00 0.00 +0.025 C ATOM 2 C LIG 1 0.518 -3.325 0.860 0.00 0.00 +0.023 C ATOM 3 C LIG 1 -0.886 -3.756 0.435 0.00 0.00 +0.089 C ATOM 4 N LIG 1 -1.883 -2.740 0.770 0.00 0.00 -0.218 NA ATOM 5 H LIG 1 -1.891 -2.605 1.781 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.584 -1.462 0.124 0.00 0.00 +0.089 C ATOM 7 C LIG 1 -0.209 -0.934 0.536 0.00 0.00 +0.023 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 4.784 -0.614 1.496 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.976 -1.331 2.380 0.00 0.00 -0.000 A ATOM 10 C LIG 1 2.716 -1.769 1.973 0.00 0.00 -0.004 A ATOM 11 C LIG 1 2.263 -1.490 0.684 0.00 0.00 -0.022 A ATOM 12 C LIG 1 3.071 -0.774 -0.200 0.00 0.00 -0.004 A ATOM 13 C LIG 1 4.331 -0.336 0.207 0.00 0.00 -0.000 A ENDBRANCH 1 11 TORSDOF 1 ENDMDL MODEL 2367 REMARK Name = DCSD002624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.022 1.120 -0.650 0.00 0.00 +0.347 C ATOM 2 O LIG 1 -0.608 0.184 -1.427 0.00 0.00 -0.445 OA ATOM 3 C LIG 1 -0.735 -1.045 -0.699 0.00 0.00 +0.235 C ATOM 4 C LIG 1 0.323 -0.959 0.385 0.00 0.00 +0.232 C ATOM 5 O LIG 1 0.281 2.258 -1.013 0.00 0.00 -0.247 OA ATOM 6 C LIG 1 0.337 0.528 0.705 0.00 0.00 +0.246 C ATOM 7 C LIG 1 -0.693 0.983 1.734 0.00 0.00 +0.047 C ENDROOT BRANCH 4 8 ATOM 8 O LIG 1 -0.031 -1.772 1.487 0.00 0.00 -0.216 OA ATOM 9 H LIG 1 0.676 -1.681 2.149 0.00 0.00 +0.000 HD ENDBRANCH 4 8 BRANCH 6 10 ATOM 10 O LIG 1 1.629 0.922 1.119 0.00 0.00 -0.211 OA ATOM 11 H LIG 1 1.632 1.894 1.167 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 3 12 ATOM 12 C LIG 1 -0.525 -2.219 -1.640 0.00 0.00 +0.228 C BRANCH 12 13 ATOM 13 O LIG 1 -1.563 -2.222 -2.606 0.00 0.00 -0.216 OA ATOM 14 H LIG 1 -1.403 -2.981 -3.192 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 2368 REMARK Name = DCSD002625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.339 0.876 1.380 0.00 0.00 +0.014 C ATOM 2 C LIG 1 -0.081 0.574 1.822 0.00 0.00 +0.075 C ATOM 3 C LIG 1 -1.071 0.440 0.662 0.00 0.00 +0.236 C ATOM 4 N LIG 1 -0.479 -0.404 -0.435 0.00 0.00 +0.016 N ATOM 5 O LIG 1 -1.289 -1.002 -1.227 0.00 0.00 +0.021 OA ATOM 6 C LIG 1 0.990 -0.469 -0.762 0.00 0.00 +0.236 C ATOM 7 C LIG 1 1.267 0.594 -1.828 0.00 0.00 +0.082 C ATOM 8 C LIG 1 1.286 -1.866 -1.333 0.00 0.00 +0.082 C ATOM 9 C LIG 1 -1.446 1.790 0.046 0.00 0.00 +0.082 C ATOM 10 C LIG 1 -2.339 -0.267 1.170 0.00 0.00 +0.082 C ATOM 11 C LIG 1 1.825 -0.266 0.505 0.00 0.00 +0.075 C ENDROOT TORSDOF 0 ENDMDL MODEL 2369 REMARK Name = DCSD002626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.898 2.477 -1.011 0.00 0.00 +0.351 C ATOM 2 O LIG 1 -2.057 1.776 -0.814 0.00 0.00 -0.445 OA ATOM 3 C LIG 1 -1.933 0.964 0.362 0.00 0.00 +0.235 C ATOM 4 C LIG 1 -0.439 0.822 0.578 0.00 0.00 +0.235 C ATOM 5 O LIG 1 -0.698 3.240 -1.943 0.00 0.00 -0.247 OA ATOM 6 C LIG 1 0.071 2.160 0.095 0.00 0.00 +0.283 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -0.135 0.632 1.948 0.00 0.00 -0.216 OA ATOM 8 H LIG 1 -0.568 1.351 2.439 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 6 9 ATOM 9 O LIG 1 1.392 2.061 -0.378 0.00 0.00 -0.208 OA ATOM 10 H LIG 1 1.628 2.919 -0.777 0.00 0.00 +0.000 HD ENDBRANCH 6 9 BRANCH 3 11 ATOM 11 C LIG 1 -2.629 -0.367 0.136 0.00 0.00 +0.228 C BRANCH 11 12 ATOM 12 O LIG 1 -4.016 -0.133 -0.044 0.00 0.00 -0.216 OA ATOM 13 H LIG 1 -4.434 -0.999 -0.186 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 4 ENDMDL MODEL 2370 REMARK Name = DCSD002627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.872 -0.182 0.581 0.00 0.00 +0.275 C ATOM 2 C LIG 1 0.826 -0.584 -0.883 0.00 0.00 +0.337 C ATOM 3 O LIG 1 -0.559 -0.575 -1.259 0.00 0.00 -0.280 OA ATOM 4 C LIG 1 -1.317 0.076 -0.228 0.00 0.00 +0.328 C ATOM 5 C LIG 1 -0.306 0.755 0.678 0.00 0.00 +0.268 C ENDROOT BRANCH 5 6 ATOM 6 O LIG 1 -0.779 0.843 2.010 0.00 0.00 -0.212 OA ATOM 7 H LIG 1 -1.046 -0.053 2.278 0.00 0.00 +0.000 HD ENDBRANCH 5 6 BRANCH 1 8 ATOM 8 O LIG 1 2.080 0.484 0.900 0.00 0.00 -0.440 OA BRANCH 8 9 ATOM 9 C LIG 1 3.083 -0.293 1.400 0.00 0.00 +0.341 C ATOM 10 O LIG 1 3.025 -1.498 1.592 0.00 0.00 -0.245 OA BRANCH 9 14 ATOM 11 C LIG 1 6.556 2.050 2.246 0.00 0.00 +0.000 A ATOM 12 C LIG 1 5.415 2.659 1.724 0.00 0.00 +0.000 A ATOM 13 C LIG 1 4.282 1.894 1.448 0.00 0.00 +0.006 A ATOM 14 C LIG 1 4.290 0.521 1.694 0.00 0.00 +0.076 A ATOM 15 C LIG 1 5.431 -0.087 2.216 0.00 0.00 +0.006 A ATOM 16 C LIG 1 6.565 0.677 2.492 0.00 0.00 +0.000 A ENDBRANCH 9 14 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 O LIG 1 1.407 -1.871 -1.034 0.00 0.00 -0.417 OA BRANCH 17 18 ATOM 18 C LIG 1 1.395 -2.390 -2.294 0.00 0.00 +0.343 C ATOM 19 O LIG 1 0.934 -1.849 -3.287 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 C LIG 1 2.027 -3.733 -2.317 0.00 0.00 +0.076 A ATOM 21 C LIG 1 2.532 -4.287 -1.141 0.00 0.00 +0.006 A ATOM 22 C LIG 1 3.125 -5.549 -1.163 0.00 0.00 +0.000 A ATOM 23 C LIG 1 3.214 -6.257 -2.362 0.00 0.00 +0.000 A ATOM 24 C LIG 1 2.709 -5.703 -3.538 0.00 0.00 +0.000 A ATOM 25 C LIG 1 2.116 -4.441 -3.516 0.00 0.00 +0.006 A ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 4 26 ATOM 26 O LIG 1 -2.202 1.051 -0.758 0.00 0.00 -0.418 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.142 0.596 -1.633 0.00 0.00 +0.343 C ATOM 28 O LIG 1 -3.284 -0.562 -1.993 0.00 0.00 -0.245 OA BRANCH 27 29 ATOM 29 C LIG 1 -3.999 1.710 -2.113 0.00 0.00 +0.076 A ATOM 30 C LIG 1 -3.776 3.009 -1.656 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -4.582 4.054 -2.107 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.610 3.801 -3.015 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.833 2.502 -3.472 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.027 1.456 -3.021 0.00 0.00 +0.006 A ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 10 ENDMDL MODEL 2371 REMARK Name = DCSD002628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.479 -1.125 -5.607 0.00 0.00 +0.270 C ATOM 2 O LIG 1 -0.399 -1.975 -5.727 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 0.861 -0.530 -4.411 0.00 0.00 -0.156 N ATOM 4 H LIG 1 1.591 0.173 -4.404 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.290 -0.832 -3.211 0.00 0.00 +0.161 A ATOM 6 N LIG 1 -0.711 -1.770 -3.184 0.00 0.00 -0.174 N ATOM 7 H LIG 1 -0.981 -2.197 -4.064 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -1.364 -2.155 -2.015 0.00 0.00 +0.370 A ATOM 9 O LIG 1 -2.256 -3.004 -2.054 0.00 0.00 -0.243 OA ATOM 10 N LIG 1 -0.975 -1.556 -0.829 0.00 0.00 -0.189 NA ATOM 11 C LIG 1 -0.030 -0.674 -0.871 0.00 0.00 +0.107 A ATOM 12 C LIG 1 0.687 -0.237 -2.082 0.00 0.00 +0.057 A ENDBRANCH 3 5 BRANCH 1 16 ATOM 13 C LIG 1 2.529 0.261 -9.094 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.151 0.325 -7.848 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.483 -0.127 -6.710 0.00 0.00 +0.005 A ATOM 16 C LIG 1 1.191 -0.643 -6.819 0.00 0.00 +0.055 A ATOM 17 C LIG 1 0.569 -0.708 -8.065 0.00 0.00 +0.005 A ATOM 18 C LIG 1 1.238 -0.256 -9.203 0.00 0.00 +0.000 A ENDBRANCH 1 16 TORSDOF 2 ENDMDL MODEL 2372 REMARK Name = DCSD002629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.387 2.122 0.027 0.00 0.00 +0.087 C ATOM 2 N LIG 1 -0.048 0.971 -0.315 0.00 0.00 -0.256 N ATOM 3 C LIG 1 0.283 0.078 -1.421 0.00 0.00 +0.252 C ATOM 4 O LIG 1 1.657 -0.274 -1.632 0.00 0.00 -0.330 OA ATOM 5 C LIG 1 1.788 -1.697 -1.491 0.00 0.00 +0.184 C ATOM 6 C LIG 1 0.653 -2.124 -0.577 0.00 0.00 +0.226 C ATOM 7 C LIG 1 -0.464 -1.205 -1.029 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -1.388 -0.945 0.041 0.00 0.00 -0.444 OA ATOM 9 C LIG 1 -1.129 0.294 0.531 0.00 0.00 +0.305 C ATOM 10 N LIG 1 -1.722 0.800 1.553 0.00 0.00 -0.157 NA ATOM 11 C LIG 1 -1.366 2.076 1.936 0.00 0.00 +0.284 C ATOM 12 O LIG 1 -1.955 2.680 2.833 0.00 0.00 -0.265 OA ATOM 13 C LIG 1 -0.182 2.743 1.257 0.00 0.00 +0.081 C ENDROOT BRANCH 6 14 ATOM 14 O LIG 1 0.299 -3.481 -0.769 0.00 0.00 -0.216 OA ATOM 15 H LIG 1 0.133 -3.602 -1.720 0.00 0.00 +0.000 HD ENDBRANCH 6 14 BRANCH 5 16 ATOM 16 C LIG 1 3.163 -2.027 -0.940 0.00 0.00 +0.214 C BRANCH 16 17 ATOM 17 O LIG 1 4.144 -1.598 -1.870 0.00 0.00 -0.218 OA ATOM 18 H LIG 1 5.011 -1.823 -1.491 0.00 0.00 +0.000 HD ENDBRANCH 16 17 ENDBRANCH 5 16 TORSDOF 3 ENDMDL MODEL 2373 REMARK Name = DCSD002630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.380 1.274 0.457 0.00 0.00 +0.026 A ATOM 2 C LIG 1 -0.491 0.181 0.261 0.00 0.00 +0.066 A ATOM 3 C LIG 1 0.565 0.723 -0.637 0.00 0.00 +0.166 A ATOM 4 N LIG 1 1.567 -0.144 -0.990 0.00 0.00 -0.205 N ATOM 5 H LIG 1 2.316 0.167 -1.600 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.554 -1.438 -0.513 0.00 0.00 +0.201 A ATOM 7 N LIG 1 0.653 -1.956 0.273 0.00 0.00 -0.212 NA ATOM 8 N LIG 1 0.331 1.975 -0.934 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 -0.379 -1.099 0.649 0.00 0.00 +0.143 A ATOM 10 CL LIG 1 -1.576 -1.793 1.695 0.00 0.00 -0.061 Cl ATOM 11 C LIG 1 -0.846 2.277 -0.260 0.00 0.00 +0.101 A ENDROOT TORSDOF 0 ENDMDL MODEL 2374 REMARK Name = DCSD002631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.019 0.851 3.453 0.00 0.00 +0.270 C ATOM 2 O LIG 1 0.445 -0.267 3.663 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -0.610 1.260 2.262 0.00 0.00 -0.155 N ATOM 4 H LIG 1 -0.960 2.209 2.173 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.743 0.453 1.177 0.00 0.00 +0.177 C ATOM 6 N LIG 1 -0.374 -0.790 1.087 0.00 0.00 -0.205 NA ATOM 7 C LIG 1 -0.565 -1.453 -0.111 0.00 0.00 +0.202 C ATOM 8 N LIG 1 -1.350 -1.113 -1.085 0.00 0.00 -0.203 NA ATOM 9 C LIG 1 -2.161 0.077 -0.867 0.00 0.00 +0.186 C ATOM 10 N LIG 1 -2.376 0.915 -2.062 0.00 0.00 -0.203 NA ATOM 11 C LIG 1 -1.874 2.072 -1.740 0.00 0.00 +0.201 C ATOM 12 N LIG 1 -1.246 2.187 -0.521 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 -1.375 1.005 -0.036 0.00 0.00 +0.152 C ENDBRANCH 3 5 BRANCH 1 17 ATOM 14 C LIG 1 0.228 3.822 6.517 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -0.780 3.894 5.556 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.861 2.925 4.556 0.00 0.00 +0.005 A ATOM 17 C LIG 1 0.067 1.883 4.518 0.00 0.00 +0.055 A ATOM 18 C LIG 1 1.075 1.812 5.479 0.00 0.00 +0.005 A ATOM 19 C LIG 1 1.156 2.781 6.479 0.00 0.00 +0.000 A ENDBRANCH 1 17 TORSDOF 2 ENDMDL MODEL 2375 REMARK Name = DCSD002632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.096 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.100 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.045 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.004 -2.206 -0.093 0.00 0.00 -0.128 N ATOM 8 H LIG 1 4.722 -2.673 0.421 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.985 -2.218 -1.092 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 C LIG 1 3.960 -2.274 2.788 0.00 0.00 +0.389 C ATOM 11 O LIG 1 4.958 -1.546 3.148 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 3.867 -3.522 3.085 0.00 0.00 -0.240 OA ENDBRANCH 3 10 BRANCH 5 13 ATOM 13 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.313 0.666 1.813 0.00 0.00 +0.253 C ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 2376 REMARK Name = DCSD002634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.400 -4.718 1.837 0.00 0.00 -0.168 NA ATOM 2 N LIG 1 1.875 -3.597 1.706 0.00 0.00 -0.168 NA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.518 -5.641 2.561 0.00 0.00 +0.182 C ATOM 4 C LIG 1 1.251 -5.070 3.960 0.00 0.00 +0.039 C ATOM 5 C LIG 1 0.176 -5.849 4.720 0.00 0.00 +0.003 C ATOM 6 C LIG 1 -1.109 -5.975 3.907 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -0.851 -6.585 2.533 0.00 0.00 +0.003 C ATOM 8 C LIG 1 0.219 -5.810 1.762 0.00 0.00 +0.039 C BRANCH 3 9 ATOM 9 C LIG 1 2.271 -6.904 2.633 0.00 0.00 +0.096 C ATOM 10 N LIG 1 2.864 -7.899 2.690 0.00 0.00 -0.194 NA ENDBRANCH 3 9 ENDBRANCH 1 3 BRANCH 2 11 ATOM 11 C LIG 1 2.757 -2.674 0.980 0.00 0.00 +0.182 C ATOM 12 C LIG 1 3.070 -3.248 -0.409 0.00 0.00 +0.039 C ATOM 13 C LIG 1 1.853 -3.247 -1.334 0.00 0.00 +0.003 C ATOM 14 C LIG 1 1.217 -1.864 -1.427 0.00 0.00 +0.000 C ATOM 15 C LIG 1 0.859 -1.317 -0.050 0.00 0.00 +0.003 C ATOM 16 C LIG 1 2.069 -1.306 0.886 0.00 0.00 +0.039 C BRANCH 11 17 ATOM 17 C LIG 1 3.981 -2.581 1.792 0.00 0.00 +0.096 C ATOM 18 N LIG 1 4.945 -2.507 2.433 0.00 0.00 -0.194 NA ENDBRANCH 11 17 ENDBRANCH 2 11 TORSDOF 4 ENDMDL MODEL 2377 REMARK Name = DCSD002635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.077 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.308 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.191 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDROOT BRANCH 4 7 ATOM 7 S LIG 1 1.703 -1.082 4.425 0.00 0.00 +0.087 S ATOM 8 CL LIG 1 3.183 0.231 4.944 0.00 0.00 +0.060 Cl ATOM 9 O LIG 1 0.470 -0.451 4.852 0.00 0.00 -0.153 OA ATOM 10 O LIG 1 2.121 -2.379 4.916 0.00 0.00 -0.153 OA ENDBRANCH 4 7 BRANCH 3 11 ATOM 11 N LIG 1 3.950 -2.266 2.708 0.00 0.00 +0.082 N ATOM 12 O LIG 1 3.876 -3.488 2.978 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 4.936 -1.566 3.040 0.00 0.00 -0.576 OA ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 2378 REMARK Name = DCSD002636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.460 1.218 0.902 0.00 0.00 +0.347 C ATOM 2 O LIG 1 -0.654 0.992 1.665 0.00 0.00 -0.445 OA ATOM 3 C LIG 1 -1.007 -0.406 1.643 0.00 0.00 +0.232 C ATOM 4 C LIG 1 -0.256 -0.974 0.460 0.00 0.00 +0.198 C ATOM 5 O LIG 1 -0.974 -0.750 -0.757 0.00 0.00 -0.330 OA ATOM 6 C LIG 1 0.029 -0.405 -1.723 0.00 0.00 +0.188 C ATOM 7 O LIG 1 1.226 0.010 -1.051 0.00 0.00 -0.323 OA ATOM 8 C LIG 1 0.347 -1.627 -2.577 0.00 0.00 +0.061 C ATOM 9 C LIG 1 -0.490 0.743 -2.577 0.00 0.00 +0.061 C ATOM 10 O LIG 1 0.967 2.313 0.720 0.00 0.00 -0.247 OA ATOM 11 C LIG 1 0.946 -0.086 0.327 0.00 0.00 +0.246 C ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 -2.518 -0.521 1.506 0.00 0.00 +0.228 C BRANCH 12 13 ATOM 13 O LIG 1 -3.123 0.027 2.665 0.00 0.00 -0.216 OA ATOM 14 H LIG 1 -4.085 -0.060 2.551 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 2379 REMARK Name = DCSD002638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.516 -2.550 0.439 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.798 -2.102 0.465 0.00 0.00 -0.203 NA ATOM 3 C LIG 1 -0.690 -0.832 0.215 0.00 0.00 +0.187 A ATOM 4 N LIG 1 -1.579 0.195 0.096 0.00 0.00 -0.190 N ATOM 5 H LIG 1 -2.572 0.019 0.214 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.137 1.478 -0.184 0.00 0.00 +0.259 A ATOM 7 N LIG 1 0.133 1.782 -0.348 0.00 0.00 -0.191 NA ATOM 8 C LIG 1 1.093 0.761 -0.236 0.00 0.00 +0.193 A ATOM 9 C LIG 1 0.731 -0.512 0.035 0.00 0.00 +0.153 A ATOM 10 N LIG 1 1.441 -1.667 0.194 0.00 0.00 -0.218 NA ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 -2.143 2.405 -0.274 0.00 0.00 -0.086 N ATOM 12 H LIG 1 -3.078 2.099 -0.138 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -1.898 3.347 -0.473 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 8 14 ATOM 14 N LIG 1 2.431 1.042 -0.402 0.00 0.00 -0.105 N ATOM 15 H LIG 1 2.688 1.978 -0.601 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 3.076 0.296 -0.315 0.00 0.00 +0.000 HD ENDBRANCH 8 14 TORSDOF 2 ENDMDL MODEL 2380 REMARK Name = DCSD002643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.085 1.267 2.029 0.00 0.00 +0.201 C ATOM 2 N LIG 1 1.482 1.374 0.694 0.00 0.00 -0.216 NA ATOM 3 C LIG 1 0.673 0.583 0.076 0.00 0.00 +0.176 C ATOM 4 C LIG 1 0.549 0.234 -1.342 0.00 0.00 +0.302 C ATOM 5 O LIG 1 1.325 0.756 -2.129 0.00 0.00 -0.263 OA ATOM 6 N LIG 1 -0.451 -0.665 -1.647 0.00 0.00 -0.172 NA ATOM 7 C LIG 1 -1.200 -1.133 -0.684 0.00 0.00 +0.247 C ATOM 8 N LIG 1 -1.133 -0.844 0.676 0.00 0.00 -0.191 NA ATOM 9 C LIG 1 -0.227 -0.012 1.052 0.00 0.00 +0.189 C ATOM 10 N LIG 1 0.087 0.466 2.289 0.00 0.00 -0.203 NA ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -2.190 -2.027 -1.014 0.00 0.00 -0.143 N ATOM 12 H LIG 1 -2.773 -2.393 -0.272 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -2.429 -2.451 -2.306 0.00 0.00 +0.249 C ATOM 14 O LIG 1 -1.816 -2.104 -3.313 0.00 0.00 -0.273 OA ATOM 15 C LIG 1 -3.594 -3.402 -2.382 0.00 0.00 +0.097 C ENDBRANCH 7 11 TORSDOF 1 ENDMDL MODEL 2381 REMARK Name = DCSD002644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.248 -0.849 1.192 0.00 0.00 +0.244 C ATOM 2 O LIG 1 0.050 -1.438 -0.105 0.00 0.00 -0.307 OA ATOM 3 C LIG 1 -0.284 -0.408 -1.062 0.00 0.00 +0.317 C ATOM 4 C LIG 1 -0.617 0.826 -0.222 0.00 0.00 +0.242 C ATOM 5 C LIG 1 0.277 0.658 0.988 0.00 0.00 +0.236 C ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 2.570 -1.586 1.350 0.00 0.00 +0.087 C ATOM 7 N LIG 1 1.463 -1.250 1.912 0.00 0.00 -0.253 N ATOM 8 C LIG 1 1.387 -1.265 3.495 0.00 0.00 +0.355 C ATOM 9 O LIG 1 0.308 -0.938 3.973 0.00 0.00 -0.244 OA ATOM 10 N LIG 1 2.503 -1.634 4.209 0.00 0.00 -0.153 N ATOM 11 H LIG 1 2.435 -1.637 5.223 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 3.706 -2.000 3.649 0.00 0.00 +0.285 C ATOM 13 O LIG 1 4.686 -2.325 4.320 0.00 0.00 -0.265 OA ATOM 14 C LIG 1 3.765 -1.983 2.147 0.00 0.00 +0.081 C ENDBRANCH 1 7 BRANCH 3 15 ATOM 15 N LIG 1 -1.441 -0.700 -1.919 0.00 0.00 +0.119 NA ATOM 16 N LIG 1 -2.288 -1.465 -1.430 0.00 0.00 -0.012 NA ATOM 17 N LIG 1 -3.140 -2.229 -0.949 0.00 0.00 -0.328 NA ATOM 18 H LIG 1 -2.880 -2.535 -0.004 0.00 0.00 +0.000 HD ENDBRANCH 3 15 BRANCH 4 19 ATOM 19 O LIG 1 -0.356 2.041 -0.901 0.00 0.00 -0.215 OA ATOM 20 H LIG 1 -0.523 2.763 -0.270 0.00 0.00 +0.000 HD ENDBRANCH 4 19 BRANCH 5 21 ATOM 21 O LIG 1 -0.266 1.355 2.099 0.00 0.00 -0.215 OA ATOM 22 H LIG 1 -1.143 0.974 2.271 0.00 0.00 +0.000 HD ENDBRANCH 5 21 BRANCH 3 23 ATOM 23 C LIG 1 0.926 -0.235 -1.982 0.00 0.00 +0.243 C BRANCH 23 24 ATOM 24 O LIG 1 1.127 -1.445 -2.687 0.00 0.00 -0.215 OA ATOM 25 H LIG 1 1.899 -1.315 -3.265 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 6 ENDMDL MODEL 2382 REMARK Name = DCSD002645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.404 -1.749 1.190 0.00 0.00 +0.017 A ATOM 2 C LIG 1 1.175 -2.907 1.312 0.00 0.00 +0.069 A ATOM 3 N LIG 1 0.973 -3.759 2.413 0.00 0.00 -0.179 N ATOM 4 H LIG 1 0.189 -3.567 3.030 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.781 -4.841 2.705 0.00 0.00 +0.246 C ATOM 6 O LIG 1 1.550 -5.619 3.631 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 3.050 -4.950 1.884 0.00 0.00 +0.092 C ATOM 8 C LIG 1 2.853 -4.545 0.431 0.00 0.00 +0.037 C ATOM 9 C LIG 1 2.122 -3.237 0.334 0.00 0.00 -0.006 A ATOM 10 C LIG 1 2.294 -2.392 -0.767 0.00 0.00 +0.004 A ATOM 11 C LIG 1 1.538 -1.224 -0.880 0.00 0.00 +0.034 A ATOM 12 BR LIG 1 1.780 -0.083 -2.367 0.00 0.00 -0.049 Br ATOM 13 C LIG 1 0.593 -0.905 0.095 0.00 0.00 +0.008 A ENDROOT TORSDOF 0 ENDMDL MODEL 2383 REMARK Name = DCSD002646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.126 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.289 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.205 NA ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.109 A ATOM 5 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.096 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.023 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.842 -0.266 3.605 0.00 0.00 +0.105 C ATOM 8 N LIG 1 3.809 0.024 4.178 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 O LIG 1 0.947 -2.091 4.647 0.00 0.00 -0.265 OA ATOM 10 H LIG 1 0.215 -2.685 4.862 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 5 11 ATOM 11 C LIG 1 -0.076 0.141 -0.332 0.00 0.00 +0.343 C ATOM 12 O LIG 1 0.645 0.949 -0.933 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 -1.262 -0.336 -0.824 0.00 0.00 -0.445 OA BRANCH 13 14 ATOM 14 C LIG 1 -1.670 0.143 -2.109 0.00 0.00 +0.209 C ATOM 15 C LIG 1 -2.994 -0.494 -2.476 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 5 11 TORSDOF 5 ENDMDL MODEL 2384 REMARK Name = DCSD002649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.050 0.328 -1.310 0.00 0.00 +0.263 C ATOM 2 C LIG 1 0.951 -0.723 -0.833 0.00 0.00 +0.255 C ATOM 3 O LIG 1 0.632 -1.026 0.537 0.00 0.00 -0.305 OA ATOM 4 C LIG 1 -0.489 -0.227 0.965 0.00 0.00 +0.337 C ATOM 5 C LIG 1 -0.552 0.948 -0.018 0.00 0.00 +0.270 C ENDROOT BRANCH 2 6 ATOM 6 N LIG 1 2.313 -0.225 -1.078 0.00 0.00 -0.253 N ATOM 7 C LIG 1 2.963 -0.575 -2.480 0.00 0.00 +0.355 C ATOM 8 O LIG 1 2.261 -1.234 -3.235 0.00 0.00 -0.244 OA ATOM 9 N LIG 1 4.236 -0.129 -2.749 0.00 0.00 -0.153 N ATOM 10 H LIG 1 4.636 -0.364 -3.653 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 5.007 0.613 -1.883 0.00 0.00 +0.285 C ATOM 12 O LIG 1 6.144 0.996 -2.159 0.00 0.00 -0.265 OA ATOM 13 C LIG 1 4.378 0.939 -0.558 0.00 0.00 +0.081 C ATOM 14 C LIG 1 3.001 0.467 -0.240 0.00 0.00 +0.087 C ENDBRANCH 2 6 BRANCH 4 15 ATOM 15 N LIG 1 -1.787 -0.926 0.936 0.00 0.00 +0.121 NA ATOM 16 N LIG 1 -1.742 -2.143 1.178 0.00 0.00 -0.011 NA ATOM 17 N LIG 1 -1.707 -3.361 1.419 0.00 0.00 -0.328 NA ATOM 18 H LIG 1 -0.749 -3.680 1.603 0.00 0.00 +0.000 HD ENDBRANCH 4 15 BRANCH 1 19 ATOM 19 O LIG 1 -1.124 -0.314 -1.995 0.00 0.00 -0.441 OA BRANCH 19 20 ATOM 20 C LIG 1 -1.788 0.442 -2.914 0.00 0.00 +0.341 C ATOM 21 O LIG 1 -1.543 1.605 -3.196 0.00 0.00 -0.245 OA BRANCH 20 25 ATOM 22 C LIG 1 -4.928 -1.802 -4.752 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.124 -2.396 -3.779 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.099 -1.663 -3.179 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -2.879 -0.338 -3.553 0.00 0.00 +0.076 A ATOM 26 C LIG 1 -3.683 0.256 -4.526 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -4.707 -0.476 -5.125 0.00 0.00 +0.000 A ENDBRANCH 20 25 ENDBRANCH 19 20 ENDBRANCH 1 19 BRANCH 4 28 ATOM 28 C LIG 1 -0.232 0.180 2.415 0.00 0.00 +0.270 C BRANCH 28 29 ATOM 29 O LIG 1 -1.275 1.042 2.828 0.00 0.00 -0.440 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.205 1.506 4.109 0.00 0.00 +0.341 C ATOM 31 O LIG 1 -0.327 1.243 4.916 0.00 0.00 -0.245 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.354 2.394 4.418 0.00 0.00 +0.076 A ATOM 33 C LIG 1 -3.320 2.650 3.444 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -4.399 3.484 3.735 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.513 4.063 4.998 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.547 3.808 5.972 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.468 2.973 5.682 0.00 0.00 +0.006 A ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 4 28 BRANCH 5 38 ATOM 38 O LIG 1 0.338 1.986 0.380 0.00 0.00 -0.440 OA BRANCH 38 39 ATOM 39 C LIG 1 0.032 3.243 -0.051 0.00 0.00 +0.341 C ATOM 40 O LIG 1 -0.930 3.546 -0.741 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 C LIG 1 1.033 4.229 0.428 0.00 0.00 +0.076 A ATOM 42 C LIG 1 1.697 4.018 1.636 0.00 0.00 +0.006 A ATOM 43 C LIG 1 2.638 4.944 2.087 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.914 6.082 1.328 0.00 0.00 +0.000 A ATOM 45 C LIG 1 2.251 6.293 0.120 0.00 0.00 +0.000 A ATOM 46 C LIG 1 1.310 5.367 -0.330 0.00 0.00 +0.006 A ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 12 ENDMDL MODEL 2385 REMARK Name = DCSD002650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.657 -1.047 0.912 0.00 0.00 +0.048 C ATOM 2 C LIG 1 0.955 0.163 0.096 0.00 0.00 +0.159 C ATOM 3 N LIG 1 -0.423 0.626 -0.203 0.00 0.00 -0.246 N ATOM 4 N LIG 1 -1.365 -0.169 0.348 0.00 0.00 -0.168 NA ATOM 5 C LIG 1 -0.674 -1.158 1.007 0.00 0.00 +0.122 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -0.774 1.818 -0.969 0.00 0.00 +0.105 C ATOM 7 C LIG 1 -1.568 1.384 -2.189 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -1.570 2.746 -0.068 0.00 0.00 +0.026 C ENDBRANCH 3 6 BRANCH 2 9 ATOM 9 C LIG 1 1.624 -0.233 -1.192 0.00 0.00 +0.405 C ATOM 10 O LIG 1 2.694 0.389 -1.446 0.00 0.00 -0.239 OA ATOM 11 O LIG 1 1.034 -1.133 -1.851 0.00 0.00 -0.239 OA ENDBRANCH 2 9 TORSDOF 2 ENDMDL MODEL 2386 REMARK Name = DCSD002651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.424 1.096 -1.810 0.00 0.00 -0.000 A ATOM 2 C LIG 1 0.037 1.372 -3.123 0.00 0.00 -0.004 A ATOM 3 C LIG 1 -1.099 0.753 -3.619 0.00 0.00 -0.024 A ATOM 4 C LIG 1 -1.681 0.878 -4.993 0.00 0.00 +0.055 C ATOM 5 C LIG 1 -3.061 0.207 -4.836 0.00 0.00 +0.174 C ATOM 6 C LIG 1 -2.998 -0.702 -3.589 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -1.838 -0.132 -2.831 0.00 0.00 -0.024 A ATOM 8 C LIG 1 -1.457 -0.419 -1.530 0.00 0.00 -0.004 A ATOM 9 C LIG 1 -0.318 0.206 -1.018 0.00 0.00 -0.000 A ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -3.428 -0.531 -6.019 0.00 0.00 -0.122 NA ATOM 11 H LIG 1 -4.082 -1.280 -5.924 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -3.183 -0.150 -6.908 0.00 0.00 +0.000 HD ENDBRANCH 5 10 BRANCH 5 13 ATOM 13 C LIG 1 -4.098 1.291 -4.540 0.00 0.00 +0.333 C ATOM 14 O LIG 1 -5.071 1.520 -5.246 0.00 0.00 -0.248 OA BRANCH 13 15 ATOM 15 O LIG 1 -3.764 1.940 -3.388 0.00 0.00 -0.448 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.655 2.986 -2.991 0.00 0.00 +0.209 C ATOM 17 C LIG 1 -4.149 3.603 -1.704 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 2387 REMARK Name = DCSD002652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.618 -0.565 -2.307 0.00 0.00 +0.240 C ATOM 2 O LIG 1 -0.218 -0.483 -2.625 0.00 0.00 -0.307 OA ATOM 3 C LIG 1 0.432 0.412 -1.702 0.00 0.00 +0.314 C ATOM 4 C LIG 1 -0.472 0.448 -0.479 0.00 0.00 +0.205 C ATOM 5 O LIG 1 -0.321 -0.701 0.358 0.00 0.00 -0.329 OA ATOM 6 C LIG 1 -1.645 -0.995 0.820 0.00 0.00 +0.188 C ATOM 7 O LIG 1 -2.606 -0.414 -0.074 0.00 0.00 -0.330 OA ATOM 8 C LIG 1 -1.845 -0.390 2.206 0.00 0.00 +0.061 C ATOM 9 C LIG 1 -1.831 -2.506 0.855 0.00 0.00 +0.061 C ATOM 10 C LIG 1 -1.850 0.285 -1.058 0.00 0.00 +0.199 C ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -2.306 0.799 -4.211 0.00 0.00 +0.087 C ATOM 12 N LIG 1 -2.554 -0.123 -3.351 0.00 0.00 -0.254 N ATOM 13 C LIG 1 -3.962 -0.846 -3.404 0.00 0.00 +0.355 C ATOM 14 O LIG 1 -4.141 -1.713 -2.559 0.00 0.00 -0.244 OA ATOM 15 N LIG 1 -4.867 -0.463 -4.366 0.00 0.00 -0.153 N ATOM 16 H LIG 1 -5.765 -0.938 -4.385 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 -4.644 0.519 -5.306 0.00 0.00 +0.285 C ATOM 18 O LIG 1 -5.479 0.836 -6.154 0.00 0.00 -0.265 OA ATOM 19 C LIG 1 -3.304 1.196 -5.243 0.00 0.00 +0.081 C ENDBRANCH 1 12 BRANCH 3 20 ATOM 20 N LIG 1 0.596 1.792 -2.186 0.00 0.00 +0.118 NA ATOM 21 N LIG 1 1.315 1.920 -3.189 0.00 0.00 -0.012 NA ATOM 22 N LIG 1 2.033 2.060 -4.193 0.00 0.00 -0.328 NA ATOM 23 H LIG 1 2.399 1.160 -4.521 0.00 0.00 +0.000 HD ENDBRANCH 3 20 BRANCH 3 24 ATOM 24 C LIG 1 1.826 -0.137 -1.420 0.00 0.00 +0.242 C BRANCH 24 25 ATOM 25 O LIG 1 2.450 0.691 -0.455 0.00 0.00 -0.215 OA ATOM 26 H LIG 1 3.335 0.322 -0.293 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 4 ENDMDL MODEL 2388 REMARK Name = DCSD002653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.139 -2.933 5.633 0.00 0.00 +0.141 A ATOM 2 C LIG 1 1.883 -4.280 5.378 0.00 0.00 +0.049 A ATOM 3 C LIG 1 1.387 -5.101 6.391 0.00 0.00 +0.042 A ATOM 4 C LIG 1 1.148 -4.574 7.660 0.00 0.00 +0.172 A ATOM 5 C LIG 1 1.405 -3.227 7.916 0.00 0.00 +0.175 A ATOM 6 C LIG 1 1.900 -2.407 6.903 0.00 0.00 +0.077 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 0.663 -5.384 8.642 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 0.428 -6.748 8.300 0.00 0.00 +0.253 C ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 1.177 -2.700 9.152 0.00 0.00 -0.468 OA ATOM 10 C LIG 1 1.466 -1.315 9.329 0.00 0.00 +0.253 C ENDBRANCH 5 9 BRANCH 1 11 ATOM 11 O LIG 1 2.628 -2.114 4.650 0.00 0.00 -0.471 OA BRANCH 11 12 ATOM 12 C LIG 1 3.887 -1.498 4.896 0.00 0.00 +0.232 C BRANCH 12 16 ATOM 13 C LIG 1 5.864 -0.766 1.170 0.00 0.00 +0.000 A ATOM 14 C LIG 1 5.021 0.203 1.714 0.00 0.00 -0.000 A ATOM 15 C LIG 1 4.377 -0.036 2.929 0.00 0.00 -0.001 A ATOM 16 C LIG 1 4.576 -1.244 3.598 0.00 0.00 +0.021 A ATOM 17 C LIG 1 5.418 -2.213 3.053 0.00 0.00 -0.001 A ATOM 18 C LIG 1 6.062 -1.974 1.839 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 2.131 -4.861 4.024 0.00 0.00 +0.200 C BRANCH 19 20 ATOM 20 C LIG 1 0.925 -4.789 3.096 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -0.015 -5.819 3.095 0.00 0.00 -0.002 A ATOM 22 C LIG 1 -1.120 -5.755 2.246 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -1.284 -4.660 1.397 0.00 0.00 +0.071 A ATOM 24 C LIG 1 -0.343 -3.630 1.398 0.00 0.00 +0.004 A ATOM 25 C LIG 1 0.761 -3.695 2.247 0.00 0.00 -0.002 A BRANCH 23 26 ATOM 26 C LIG 1 -2.465 -4.589 0.489 0.00 0.00 +0.419 C ATOM 27 F LIG 1 -3.650 -4.601 1.168 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -2.538 -5.628 -0.395 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -2.497 -3.462 -0.282 0.00 0.00 -0.166 F ENDBRANCH 23 26 ENDBRANCH 19 20 BRANCH 19 30 ATOM 30 O LIG 1 2.601 -6.220 4.083 0.00 0.00 -0.213 OA ATOM 31 H LIG 1 2.838 -6.454 3.176 0.00 0.00 +0.000 HD ENDBRANCH 19 30 ENDBRANCH 2 19 TORSDOF 9 ENDMDL MODEL 2389 REMARK Name = DCSD002654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.982 -0.747 -0.705 0.00 0.00 +0.145 A ATOM 2 C LIG 1 4.857 -1.474 -1.095 0.00 0.00 +0.076 A ATOM 3 C LIG 1 4.478 -1.503 -2.437 0.00 0.00 +0.046 A ATOM 4 C LIG 1 5.222 -0.806 -3.389 0.00 0.00 +0.173 A ATOM 5 C LIG 1 6.347 -0.079 -2.998 0.00 0.00 +0.175 A ATOM 6 C LIG 1 6.726 -0.049 -1.656 0.00 0.00 +0.077 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.093 0.00 0.00 +0.199 C ATOM 8 O LIG 1 3.946 -3.454 -0.249 0.00 0.00 -0.286 OA BRANCH 7 9 ATOM 9 C LIG 1 3.392 -1.576 1.030 0.00 0.00 +0.039 A ATOM 10 C LIG 1 3.199 -2.272 2.224 0.00 0.00 +0.003 A ATOM 11 C LIG 1 2.572 -1.647 3.301 0.00 0.00 +0.004 A ATOM 12 C LIG 1 2.137 -0.327 3.186 0.00 0.00 +0.071 A ATOM 13 C LIG 1 2.329 0.369 1.992 0.00 0.00 +0.004 A ATOM 14 C LIG 1 2.957 -0.256 0.914 0.00 0.00 +0.003 A BRANCH 12 15 ATOM 15 C LIG 1 1.467 0.342 4.338 0.00 0.00 +0.419 C ATOM 16 F LIG 1 2.263 0.403 5.445 0.00 0.00 -0.166 F ATOM 17 F LIG 1 0.322 -0.284 4.744 0.00 0.00 -0.166 F ATOM 18 F LIG 1 1.096 1.632 4.083 0.00 0.00 -0.166 F ENDBRANCH 12 15 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 4 19 ATOM 19 O LIG 1 4.841 -0.842 -4.696 0.00 0.00 -0.468 OA ATOM 20 C LIG 1 3.680 -1.608 -5.011 0.00 0.00 +0.253 C ENDBRANCH 4 19 BRANCH 5 21 ATOM 21 O LIG 1 7.082 0.607 -3.917 0.00 0.00 -0.468 OA ATOM 22 C LIG 1 8.216 1.325 -3.436 0.00 0.00 +0.253 C ENDBRANCH 5 21 BRANCH 1 23 ATOM 23 O LIG 1 6.369 -0.705 0.601 0.00 0.00 -0.470 OA BRANCH 23 24 ATOM 24 C LIG 1 7.036 0.476 1.042 0.00 0.00 +0.232 C BRANCH 24 28 ATOM 25 C LIG 1 6.264 1.043 5.223 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.369 0.297 4.813 0.00 0.00 -0.000 A ATOM 27 C LIG 1 7.620 0.113 3.453 0.00 0.00 -0.001 A ATOM 28 C LIG 1 6.766 0.674 2.504 0.00 0.00 +0.021 A ATOM 29 C LIG 1 5.661 1.420 2.915 0.00 0.00 -0.001 A ATOM 30 C LIG 1 5.410 1.604 4.274 0.00 0.00 -0.000 A ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 8 ENDMDL MODEL 2390 REMARK Name = DCSD002655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.256 -0.383 1.139 0.00 0.00 -0.258 N ATOM 2 C LIG 1 -1.754 -1.361 -0.003 0.00 0.00 +0.354 C ATOM 3 O LIG 1 -2.732 -2.070 0.155 0.00 0.00 -0.244 OA ATOM 4 N LIG 1 -0.863 -1.249 -1.043 0.00 0.00 -0.191 NA ATOM 5 C LIG 1 0.036 -0.384 -0.705 0.00 0.00 +0.102 A ATOM 6 C LIG 1 1.203 0.064 -1.475 0.00 0.00 +0.027 A ATOM 7 C LIG 1 1.964 1.019 -0.923 0.00 0.00 +0.077 A ATOM 8 C LIG 1 1.682 1.627 0.361 0.00 0.00 +0.008 A ATOM 9 C LIG 1 0.655 1.265 1.143 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -0.213 0.188 0.655 0.00 0.00 +0.086 A ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -3.026 0.243 4.892 0.00 0.00 +0.072 A ATOM 12 C LIG 1 -1.651 0.415 4.732 0.00 0.00 +0.083 A ATOM 13 C LIG 1 -1.063 0.206 3.485 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -1.849 -0.175 2.397 0.00 0.00 +0.068 A ATOM 15 C LIG 1 -3.224 -0.347 2.558 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -3.812 -0.138 3.805 0.00 0.00 +0.012 A BRANCH 12 17 ATOM 17 C LIG 1 -0.777 0.822 5.875 0.00 0.00 +0.419 C ATOM 18 F LIG 1 -0.815 -0.072 6.904 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.119 2.026 6.418 0.00 0.00 -0.166 F ATOM 20 F LIG 1 0.539 0.942 5.537 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 11 21 ATOM 21 C LIG 1 -3.653 0.452 6.162 0.00 0.00 +0.100 C ATOM 22 N LIG 1 -4.162 0.621 7.191 0.00 0.00 -0.191 NA ENDBRANCH 11 21 ENDBRANCH 1 14 BRANCH 7 23 ATOM 23 C LIG 1 3.127 1.458 -1.702 0.00 0.00 +0.341 C ATOM 24 O LIG 1 3.171 1.433 -2.921 0.00 0.00 -0.245 OA BRANCH 23 25 ATOM 25 O LIG 1 4.091 1.876 -0.843 0.00 0.00 -0.445 OA BRANCH 25 26 ATOM 26 C LIG 1 5.298 2.339 -1.457 0.00 0.00 +0.209 C ATOM 27 C LIG 1 6.268 2.767 -0.377 0.00 0.00 +0.051 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 7 23 TORSDOF 6 ENDMDL MODEL 2391 REMARK Name = DCSD002656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.842 -0.753 1.230 0.00 0.00 +0.120 A ATOM 2 N LIG 1 4.591 -1.220 1.415 0.00 0.00 -0.221 NA ATOM 3 C LIG 1 3.590 -0.394 1.050 0.00 0.00 +0.223 A ATOM 4 C LIG 1 3.832 0.854 0.521 0.00 0.00 +0.261 A ATOM 5 N LIG 1 5.082 1.321 0.336 0.00 0.00 -0.207 NA ATOM 6 C LIG 1 6.083 0.495 0.700 0.00 0.00 +0.107 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 7.438 0.980 0.510 0.00 0.00 +0.059 C ATOM 8 C LIG 1 8.673 0.208 0.855 0.00 0.00 +0.123 C ATOM 9 N LIG 1 9.788 1.127 0.477 0.00 0.00 -0.168 NA ATOM 10 N LIG 1 9.223 2.240 -0.006 0.00 0.00 -0.247 N ATOM 11 C LIG 1 9.939 3.404 -0.489 0.00 0.00 +0.154 C ATOM 12 C LIG 1 7.831 2.151 0.014 0.00 0.00 +0.098 C ENDBRANCH 6 7 BRANCH 3 13 ATOM 13 N LIG 1 2.254 -0.823 1.218 0.00 0.00 -0.102 N ATOM 14 H LIG 1 2.079 -1.708 1.646 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 1.511 -0.194 0.994 0.00 0.00 +0.000 HD ENDBRANCH 3 13 BRANCH 4 16 ATOM 16 O LIG 1 2.803 1.681 0.154 0.00 0.00 -0.461 OA BRANCH 16 17 ATOM 17 C LIG 1 3.055 2.582 -0.917 0.00 0.00 +0.186 C ATOM 18 C LIG 1 3.517 3.930 -0.369 0.00 0.00 +0.132 C ATOM 19 N LIG 1 2.566 4.911 -0.895 0.00 0.00 -0.214 NA ATOM 20 H LIG 1 2.889 5.211 -1.816 0.00 0.00 +0.000 HD ATOM 21 C LIG 1 1.304 4.198 -1.060 0.00 0.00 +0.093 C ATOM 22 C LIG 1 1.750 2.871 -1.645 0.00 0.00 +0.064 C ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 4 ENDMDL MODEL 2392 REMARK Name = DCSD002657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.146 -2.143 3.773 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.286 -1.236 4.810 0.00 0.00 +0.102 A ATOM 3 N LIG 1 -0.911 -0.043 4.693 0.00 0.00 -0.226 NA ATOM 4 C LIG 1 -1.419 0.251 3.475 0.00 0.00 +0.166 A ATOM 5 C LIG 1 -1.331 -0.586 2.375 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -0.681 -1.805 2.535 0.00 0.00 +0.002 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.913 -0.220 1.022 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.410 -1.458 0.253 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -2.983 -1.065 -1.107 0.00 0.00 +0.097 C ATOM 10 N LIG 1 -2.018 -0.273 -1.870 0.00 0.00 -0.246 N ATOM 11 C LIG 1 -1.521 0.931 -1.197 0.00 0.00 +0.097 C ATOM 12 C LIG 1 -1.653 -0.655 -3.164 0.00 0.00 +0.405 C ATOM 13 O LIG 1 -2.067 -1.664 -3.732 0.00 0.00 -0.226 OA ATOM 14 C LIG 1 -0.917 0.581 0.162 0.00 0.00 +0.026 C BRANCH 12 15 ATOM 15 O LIG 1 -0.772 0.219 -3.744 0.00 0.00 -0.442 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.346 -0.102 -5.073 0.00 0.00 +0.138 C ATOM 17 C LIG 1 0.360 -1.457 -5.043 0.00 0.00 +0.044 C ATOM 18 C LIG 1 0.614 0.995 -5.527 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -1.576 -0.149 -5.980 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 5 7 BRANCH 1 21 ATOM 20 C LIG 1 1.578 -3.739 4.843 0.00 0.00 +0.041 A ATOM 21 C LIG 1 0.534 -3.397 3.972 0.00 0.00 +0.104 A ATOM 22 N LIG 1 0.215 -4.537 3.259 0.00 0.00 -0.169 N ATOM 23 H LIG 1 -0.495 -4.644 2.544 0.00 0.00 +0.000 HD ATOM 24 N LIG 1 1.054 -5.651 3.659 0.00 0.00 -0.247 N ATOM 25 C LIG 1 1.014 -6.981 3.145 0.00 0.00 +0.154 C ATOM 26 C LIG 1 1.881 -5.134 4.633 0.00 0.00 +0.097 A ENDBRANCH 1 21 BRANCH 4 27 ATOM 27 N LIG 1 -2.080 1.495 3.316 0.00 0.00 -0.107 N ATOM 28 H LIG 1 -2.108 2.126 4.087 0.00 0.00 +0.000 HD ATOM 29 H LIG 1 -2.417 1.749 2.413 0.00 0.00 +0.000 HD ENDBRANCH 4 27 TORSDOF 5 ENDMDL MODEL 2393 REMARK Name = DCSD002658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.936 1.177 1.130 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -0.542 0.080 0.385 0.00 0.00 +0.061 A ATOM 3 N LIG 1 -0.983 -1.231 0.424 0.00 0.00 -0.238 N ATOM 4 N LIG 1 -0.234 -2.061 -0.452 0.00 0.00 -0.116 NA ATOM 5 H LIG 1 -0.886 -2.501 -1.101 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 0.652 -1.133 -1.208 0.00 0.00 +0.215 C ATOM 7 C LIG 1 0.450 0.213 -0.589 0.00 0.00 +0.023 A ATOM 8 C LIG 1 1.063 1.424 -0.855 0.00 0.00 +0.029 A ATOM 9 C LIG 1 0.667 2.532 -0.107 0.00 0.00 +0.140 A ATOM 10 F LIG 1 1.237 3.724 -0.329 0.00 0.00 -0.204 F ATOM 11 C LIG 1 -0.325 2.410 0.880 0.00 0.00 +0.031 A ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 -2.227 -1.652 1.017 0.00 0.00 +0.091 C ATOM 13 C LIG 1 -3.323 -1.582 -0.036 0.00 0.00 +0.023 C ATOM 14 C LIG 1 -2.064 -3.062 1.568 0.00 0.00 +0.023 C ENDBRANCH 3 12 BRANCH 6 15 ATOM 15 C LIG 1 2.041 -1.648 -1.050 0.00 0.00 +0.339 C ATOM 16 O LIG 1 2.955 -1.010 -0.547 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 2.116 -2.915 -1.548 0.00 0.00 -0.443 OA ATOM 18 C LIG 1 3.403 -3.535 -1.460 0.00 0.00 +0.256 C ENDBRANCH 15 17 ENDBRANCH 6 15 TORSDOF 3 ENDMDL MODEL 2394 REMARK Name = DCSD002659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.140 A ATOM 3 CL LIG 1 0.973 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.176 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.325 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.162 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -0.095 0.116 -0.302 0.00 0.00 +0.084 N ATOM 9 O LIG 1 0.300 -0.484 -1.331 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 -0.766 1.175 -0.365 0.00 0.00 -0.576 OA ENDBRANCH 6 8 BRANCH 7 11 ATOM 11 N LIG 1 2.310 0.846 1.097 0.00 0.00 -0.121 N ATOM 12 H LIG 1 2.098 1.280 0.223 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.111 1.113 1.632 0.00 0.00 +0.000 HD ENDBRANCH 7 11 TORSDOF 2 ENDMDL MODEL 2395 REMARK Name = DCSD002660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.670 -0.922 -1.000 0.00 0.00 +0.114 C ATOM 2 C LIG 1 1.275 -0.343 0.362 0.00 0.00 +0.118 C ATOM 3 N LIG 1 -0.184 -0.238 0.499 0.00 0.00 -0.244 N ATOM 4 C LIG 1 -0.925 -1.477 0.266 0.00 0.00 +0.097 C ATOM 5 C LIG 1 -0.610 -2.045 -1.113 0.00 0.00 +0.023 C ATOM 6 C LIG 1 -0.855 0.933 0.862 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -2.073 1.016 1.009 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 0.899 -2.209 -1.313 0.00 0.00 +0.025 C ENDROOT BRANCH 1 9 ATOM 9 N LIG 1 1.428 0.060 -2.039 0.00 0.00 -0.219 N ATOM 10 H LIG 1 0.597 -0.048 -2.603 0.00 0.00 +0.000 HD BRANCH 9 15 ATOM 11 C LIG 1 3.849 3.207 -2.840 0.00 0.00 +0.129 A ATOM 12 N LIG 1 2.741 3.065 -3.594 0.00 0.00 -0.243 NA ATOM 13 C LIG 1 1.958 2.008 -3.301 0.00 0.00 +0.092 A ATOM 14 C LIG 1 0.729 1.848 -4.132 0.00 0.00 +0.055 C ATOM 15 C LIG 1 2.271 1.125 -2.291 0.00 0.00 +0.162 A ATOM 16 N LIG 1 3.379 1.268 -1.537 0.00 0.00 -0.215 NA ATOM 17 C LIG 1 4.162 2.325 -1.830 0.00 0.00 +0.159 A ATOM 18 CL LIG 1 5.567 2.498 -0.870 0.00 0.00 -0.060 Cl ENDBRANCH 9 15 ENDBRANCH 1 9 BRANCH 6 19 ATOM 19 O LIG 1 -0.008 1.995 1.037 0.00 0.00 -0.442 OA BRANCH 19 20 ATOM 20 C LIG 1 -0.620 3.235 1.409 0.00 0.00 +0.138 C ATOM 21 C LIG 1 -1.592 3.648 0.305 0.00 0.00 +0.044 C ATOM 22 C LIG 1 0.493 4.270 1.558 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -1.352 3.038 2.735 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 6 19 TORSDOF 4 ENDMDL MODEL 2396 REMARK Name = DCSD002661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.006 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.053 A ATOM 3 BR LIG 1 -0.166 0.305 -0.720 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.105 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.241 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.112 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 -0.001 A ATOM 8 C LIG 1 2.895 -0.250 3.631 0.00 0.00 +0.033 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 0.934 -2.138 4.720 0.00 0.00 +0.191 C ATOM 10 O LIG 1 1.539 -1.623 5.662 0.00 0.00 -0.290 OA ATOM 11 C LIG 1 0.359 -3.509 4.930 0.00 0.00 +0.079 C ENDBRANCH 6 9 TORSDOF 1 ENDMDL MODEL 2397 REMARK Name = DCSD002662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.932 3.174 0.287 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.118 2.229 0.903 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -0.180 2.597 1.217 0.00 0.00 +0.166 A ATOM 4 N LIG 1 -0.704 3.817 0.962 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 0.117 4.709 0.363 0.00 0.00 +0.101 A ATOM 6 C LIG 1 1.429 4.440 0.009 0.00 0.00 +0.022 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.667 0.853 1.203 0.00 0.00 +0.044 C ATOM 8 C LIG 1 2.318 0.759 2.586 0.00 0.00 +0.093 C ATOM 9 N LIG 1 3.370 -0.240 2.408 0.00 0.00 -0.218 NA ATOM 10 H LIG 1 2.937 -1.164 2.364 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 3.957 0.062 1.106 0.00 0.00 +0.089 C ATOM 12 C LIG 1 2.752 0.364 0.230 0.00 0.00 +0.025 C ENDBRANCH 2 7 BRANCH 6 13 ATOM 13 C LIG 1 2.252 5.448 -0.634 0.00 0.00 +0.043 C ATOM 14 C LIG 1 3.659 5.272 -1.056 0.00 0.00 +0.124 C ATOM 15 N LIG 1 3.986 6.599 -1.642 0.00 0.00 -0.146 NA ATOM 16 N LIG 1 2.979 7.356 -1.565 0.00 0.00 -0.146 NA ATOM 17 C LIG 1 1.941 6.692 -0.971 0.00 0.00 +0.124 C ENDBRANCH 6 13 BRANCH 3 18 ATOM 18 N LIG 1 -1.013 1.637 1.844 0.00 0.00 -0.107 N ATOM 19 H LIG 1 -1.963 1.874 2.032 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 -0.659 0.718 1.996 0.00 0.00 +0.000 HD ENDBRANCH 3 18 TORSDOF 3 ENDMDL MODEL 2398 REMARK Name = DCSD002663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.714 -1.616 -0.593 0.00 0.00 +0.141 A ATOM 2 S LIG 1 -1.526 -2.806 -1.814 0.00 0.00 -0.031 S ATOM 3 C LIG 1 -3.230 -2.996 -1.761 0.00 0.00 +0.209 A ATOM 4 N LIG 1 -3.845 -2.221 -0.894 0.00 0.00 -0.124 NA ATOM 5 N LIG 1 -2.956 -1.411 -0.209 0.00 0.00 -0.141 NA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -0.500 -0.899 -0.043 0.00 0.00 +0.180 C ATOM 7 O LIG 1 -0.732 -0.588 1.338 0.00 0.00 -0.347 OA ATOM 8 C LIG 1 0.397 0.070 1.916 0.00 0.00 +0.161 C ATOM 9 C LIG 1 0.699 1.362 1.167 0.00 0.00 +0.121 C ATOM 10 N LIG 1 0.945 1.093 -0.253 0.00 0.00 -0.212 NA ATOM 11 H LIG 1 1.083 1.973 -0.748 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 -0.206 0.387 -0.828 0.00 0.00 +0.125 C ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 N LIG 1 -3.772 -3.917 -2.615 0.00 0.00 -0.134 N ATOM 14 H LIG 1 -3.130 -4.444 -3.236 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -5.139 -4.286 -2.798 0.00 0.00 +0.345 C ATOM 16 O LIG 1 -6.088 -3.806 -2.183 0.00 0.00 -0.249 OA ATOM 17 N LIG 1 -5.282 -5.275 -3.776 0.00 0.00 -0.187 N ATOM 18 H LIG 1 -4.448 -5.620 -4.240 0.00 0.00 +0.000 HD BRANCH 17 19 ATOM 19 C LIG 1 -6.561 -5.827 -4.157 0.00 0.00 +0.117 C ATOM 20 C LIG 1 -7.015 -6.857 -3.180 0.00 0.00 +0.025 C ENDBRANCH 17 19 ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 2399 REMARK Name = DCSD002664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.315 0.232 -0.125 0.00 0.00 -0.290 N ATOM 2 C LIG 1 -0.208 0.713 0.907 0.00 0.00 +0.264 C ATOM 3 O LIG 1 -0.594 1.458 1.797 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 1.214 0.245 0.743 0.00 0.00 +0.098 C ATOM 5 C LIG 1 1.404 -0.660 -0.432 0.00 0.00 +0.145 C ATOM 6 C LIG 1 0.433 -1.035 -1.271 0.00 0.00 +0.056 C ATOM 7 C LIG 1 -0.940 -0.552 -1.071 0.00 0.00 +0.082 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.686 0.723 0.084 0.00 0.00 +0.136 C BRANCH 8 14 ATOM 9 C LIG 1 -4.471 1.520 -3.151 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -3.994 2.800 -3.433 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -3.086 3.412 -2.568 0.00 0.00 +0.085 A ATOM 12 C LIG 1 -2.655 2.743 -1.422 0.00 0.00 -0.007 A ATOM 13 C LIG 1 -1.681 3.396 -0.492 0.00 0.00 +0.032 C ATOM 14 C LIG 1 -3.132 1.463 -1.141 0.00 0.00 -0.002 A ATOM 15 C LIG 1 -4.040 0.852 -2.005 0.00 0.00 -0.003 A BRANCH 11 16 ATOM 16 N LIG 1 -2.614 4.708 -2.871 0.00 0.00 -0.128 N ATOM 17 H LIG 1 -1.928 5.127 -2.277 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -2.903 5.144 -3.723 0.00 0.00 +0.000 HD ENDBRANCH 11 16 ENDBRANCH 8 14 ENDBRANCH 1 8 BRANCH 5 19 ATOM 19 O LIG 1 2.692 -1.122 -0.632 0.00 0.00 -0.475 OA BRANCH 19 20 ATOM 20 C LIG 1 3.611 -0.079 -0.839 0.00 0.00 +0.211 C BRANCH 20 21 ATOM 21 C LIG 1 4.865 -0.623 -1.517 0.00 0.00 +0.080 C BRANCH 21 22 ATOM 22 C LIG 1 4.587 -1.214 -2.869 0.00 0.00 +0.011 A ATOM 23 S LIG 1 5.002 -2.847 -3.178 0.00 0.00 -0.091 S ATOM 24 C LIG 1 4.413 -2.750 -4.783 0.00 0.00 +0.035 A ATOM 25 C LIG 1 3.912 -1.500 -5.075 0.00 0.00 +0.007 A ATOM 26 C LIG 1 4.012 -0.611 -3.967 0.00 0.00 +0.003 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 5 19 TORSDOF 7 ENDMDL MODEL 2400 REMARK Name = DCSD002665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.147 3.195 -1.791 0.00 0.00 -0.269 NA ATOM 2 C LIG 1 0.617 3.106 -0.403 0.00 0.00 +0.073 C ATOM 3 C LIG 1 1.928 2.321 -0.313 0.00 0.00 +0.027 C ATOM 4 C LIG 1 1.832 0.938 -0.956 0.00 0.00 +0.082 C ATOM 5 C LIG 1 1.174 1.006 -2.334 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -0.099 1.858 -2.347 0.00 0.00 +0.073 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.097 -0.007 -0.050 0.00 0.00 +0.258 C ATOM 8 O LIG 1 -0.117 -0.176 -0.141 0.00 0.00 -0.272 OA ATOM 9 N LIG 1 1.934 -0.605 0.873 0.00 0.00 -0.092 N ATOM 10 H LIG 1 2.929 -0.404 0.872 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 N LIG 1 1.397 -1.479 1.796 0.00 0.00 +0.007 NA ATOM 12 H LIG 1 0.625 -1.958 1.335 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.103 -2.191 1.974 0.00 0.00 +0.000 HD ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 14 ATOM 14 C LIG 1 -1.064 4.011 -1.869 0.00 0.00 +0.099 C BRANCH 14 20 ATOM 15 C LIG 1 -1.030 7.603 -0.657 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -0.193 8.204 -1.597 0.00 0.00 +0.011 A ATOM 17 C LIG 1 0.361 7.442 -2.626 0.00 0.00 +0.057 A ATOM 18 CL LIG 1 1.395 8.184 -3.784 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 0.078 6.080 -2.715 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -0.760 5.478 -1.775 0.00 0.00 -0.005 A ATOM 21 C LIG 1 -1.313 6.240 -0.746 0.00 0.00 -0.003 A ENDBRANCH 14 20 ENDBRANCH 1 14 TORSDOF 4 ENDMDL MODEL 2401 REMARK Name = DCSD002666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.257 0.788 2.545 0.00 0.00 -0.442 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.402 -0.269 2.446 0.00 0.00 +0.337 C ATOM 3 O LIG 1 0.108 -1.051 3.340 0.00 0.00 -0.248 OA BRANCH 2 4 ATOM 4 C LIG 1 -0.144 -0.342 1.057 0.00 0.00 +0.187 C ATOM 5 N LIG 1 -0.332 -1.740 0.736 0.00 0.00 -0.259 N ATOM 6 C LIG 1 -1.568 -2.163 0.069 0.00 0.00 +0.175 C ATOM 7 S LIG 1 -2.306 -0.561 -0.605 0.00 0.00 +0.061 S ATOM 8 O LIG 1 -1.501 -0.245 -1.832 0.00 0.00 -0.254 OA ATOM 9 C LIG 1 -0.701 -3.090 -0.798 0.00 0.00 +0.164 C ATOM 10 BR LIG 1 -0.860 -4.984 -0.476 0.00 0.00 -0.069 Br ATOM 11 C LIG 1 0.499 -2.495 -0.038 0.00 0.00 +0.240 C ATOM 12 O LIG 1 1.704 -2.549 -0.140 0.00 0.00 -0.274 OA ATOM 13 C LIG 1 -1.502 0.361 0.847 0.00 0.00 +0.097 C ATOM 14 C LIG 1 -2.465 0.252 2.039 0.00 0.00 +0.016 C ATOM 15 C LIG 1 -1.325 1.831 0.457 0.00 0.00 +0.016 C ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 1.856 0.978 3.831 0.00 0.00 +0.213 C BRANCH 16 20 ATOM 17 C LIG 1 5.418 -1.416 4.169 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.019 -0.931 2.924 0.00 0.00 -0.000 A ATOM 19 C LIG 1 3.865 -0.155 2.814 0.00 0.00 -0.001 A ATOM 20 C LIG 1 3.109 0.135 3.950 0.00 0.00 +0.022 A ATOM 21 C LIG 1 3.508 -0.350 5.196 0.00 0.00 -0.001 A ATOM 22 C LIG 1 4.662 -1.126 5.305 0.00 0.00 -0.000 A ENDBRANCH 16 20 BRANCH 16 23 ATOM 23 C LIG 1 2.100 2.444 4.128 0.00 0.00 +0.022 A ATOM 24 C LIG 1 2.357 3.333 3.084 0.00 0.00 -0.001 A ATOM 25 C LIG 1 2.582 4.683 3.356 0.00 0.00 -0.000 A ATOM 26 C LIG 1 2.550 5.143 4.672 0.00 0.00 +0.000 A ATOM 27 C LIG 1 2.294 4.255 5.716 0.00 0.00 -0.000 A ATOM 28 C LIG 1 2.068 2.905 5.444 0.00 0.00 -0.001 A ENDBRANCH 16 23 ENDBRANCH 1 16 TORSDOF 5 ENDMDL MODEL 2402 REMARK Name = DCSD002667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.103 C ATOM 2 N LIG 1 2.875 -1.013 4.826 0.00 0.00 -0.148 NA ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.858 -0.362 0.625 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.816 -0.384 2.019 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 7 C LIG 1 0.827 -1.753 1.938 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.869 -1.732 0.544 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 0.432 -1.215 4.835 0.00 0.00 +0.019 A ATOM 10 C LIG 1 0.184 -2.295 5.683 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -1.042 -2.401 6.338 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -2.022 -1.427 6.145 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.775 -0.346 5.297 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.548 -0.241 4.643 0.00 0.00 +0.002 A ENDBRANCH 1 9 BRANCH 2 15 ATOM 15 N LIG 1 2.743 -1.041 6.209 0.00 0.00 -0.148 NA ATOM 16 C LIG 1 3.865 -0.953 6.862 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 C LIG 1 5.180 -0.802 6.194 0.00 0.00 +0.019 A ATOM 18 C LIG 1 5.428 0.305 5.382 0.00 0.00 +0.002 A ATOM 19 C LIG 1 6.665 0.447 4.753 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.654 -0.519 4.936 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.407 -1.626 5.748 0.00 0.00 +0.000 A ATOM 22 C LIG 1 6.170 -1.767 6.377 0.00 0.00 +0.002 A ENDBRANCH 16 17 BRANCH 16 23 ATOM 23 C LIG 1 3.828 -1.015 8.358 0.00 0.00 +0.019 A ATOM 24 C LIG 1 2.826 -1.742 9.001 0.00 0.00 +0.002 A ATOM 25 C LIG 1 2.791 -1.801 10.394 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.758 -1.132 11.144 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.760 -0.405 10.502 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.795 -0.346 9.108 0.00 0.00 +0.002 A ENDBRANCH 16 23 ENDBRANCH 2 15 TORSDOF 5 ENDMDL MODEL 2403 REMARK Name = DCSD002668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.002 A ATOM 2 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.088 A ATOM 4 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.135 A ATOM 6 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.065 S ATOM 7 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.008 A ATOM 9 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 2404 REMARK Name = DCSD002669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.757 -1.100 4.085 0.00 0.00 -0.192 N ATOM 2 H LIG 1 0.930 -0.657 4.474 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.634 -1.617 5.058 0.00 0.00 +0.183 A ATOM 4 N LIG 1 3.381 -2.698 4.751 0.00 0.00 -0.198 NA ATOM 5 C LIG 1 4.190 -3.129 5.737 0.00 0.00 +0.225 A ATOM 6 CL LIG 1 5.152 -4.497 5.392 0.00 0.00 -0.041 Cl ATOM 7 N LIG 1 4.321 -2.597 6.968 0.00 0.00 -0.213 NA ATOM 8 C LIG 1 3.546 -1.519 7.207 0.00 0.00 +0.134 A ATOM 9 C LIG 1 2.675 -0.979 6.282 0.00 0.00 +0.192 A ATOM 10 F LIG 1 1.927 0.092 6.566 0.00 0.00 -0.200 F ENDBRANCH 1 3 BRANCH 1 14 ATOM 11 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.001 A ATOM 13 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.017 A ATOM 14 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.072 A ATOM 15 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.017 A ATOM 16 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 2405 REMARK Name = DCSD002670 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.133 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.213 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.225 A ATOM 4 CL LIG 1 -2.869 -1.321 3.435 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.170 A ATOM 7 CL LIG 1 1.111 1.875 4.330 0.00 0.00 -0.059 Cl ATOM 8 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.188 A ATOM 9 F LIG 1 1.637 1.558 1.376 0.00 0.00 -0.200 F ENDROOT TORSDOF 0 ENDMDL MODEL 2406 REMARK Name = DCSD002671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.847 -1.113 0.105 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.090 -1.370 -0.477 0.00 0.00 +0.001 A ATOM 3 C LIG 1 3.419 -0.681 -1.629 0.00 0.00 +0.015 A ATOM 4 C LIG 1 4.648 -0.735 -2.476 0.00 0.00 -0.001 C ATOM 5 C LIG 1 4.906 -2.090 -3.107 0.00 0.00 +0.033 C ATOM 6 C LIG 1 4.245 0.290 -3.532 0.00 0.00 +0.095 C ATOM 7 N LIG 1 3.073 0.827 -3.372 0.00 0.00 -0.244 NA ATOM 8 C LIG 1 2.541 0.244 -2.207 0.00 0.00 +0.081 A ATOM 9 C LIG 1 1.307 0.504 -1.636 0.00 0.00 +0.019 A ATOM 10 C LIG 1 0.963 -0.184 -0.469 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 2407 REMARK Name = DCSD002672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.448 0.470 0.516 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.021 1.446 -0.484 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.772 1.387 -0.987 0.00 0.00 +0.100 A ATOM 4 N LIG 1 -0.099 0.388 -0.543 0.00 0.00 -0.228 N ATOM 5 N LIG 1 -1.358 0.226 -0.955 0.00 0.00 -0.158 NA ATOM 6 C LIG 1 -1.880 -0.966 -0.214 0.00 0.00 +0.182 C ATOM 7 C LIG 1 -0.746 -1.396 0.668 0.00 0.00 +0.047 C ATOM 8 C LIG 1 0.266 -0.566 0.415 0.00 0.00 +0.085 A ATOM 9 C LIG 1 1.607 -0.493 0.947 0.00 0.00 +0.019 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.161 -2.040 -1.233 0.00 0.00 +0.407 C ATOM 11 O LIG 1 -3.356 -2.448 -1.256 0.00 0.00 -0.239 OA ATOM 12 O LIG 1 -1.171 -2.393 -1.931 0.00 0.00 -0.239 OA ENDBRANCH 6 10 TORSDOF 1 ENDMDL MODEL 2408 REMARK Name = DCSD002673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.206 0.951 1.109 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -2.363 -0.483 1.329 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.391 -1.329 0.939 0.00 0.00 +0.100 A ATOM 4 N LIG 1 -0.241 -0.820 0.326 0.00 0.00 -0.228 N ATOM 5 N LIG 1 0.787 -1.559 -0.102 0.00 0.00 -0.158 NA ATOM 6 C LIG 1 1.776 -0.594 -0.677 0.00 0.00 +0.184 C ATOM 7 C LIG 1 1.132 0.748 -0.505 0.00 0.00 +0.119 C ATOM 8 C LIG 1 -0.045 0.550 0.089 0.00 0.00 +0.091 A ATOM 9 C LIG 1 -1.099 1.445 0.517 0.00 0.00 +0.019 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 1.925 -0.923 -2.126 0.00 0.00 +0.361 C ATOM 11 O LIG 1 1.660 -0.148 -3.036 0.00 0.00 -0.243 OA BRANCH 10 12 ATOM 12 O LIG 1 2.392 -2.197 -2.259 0.00 0.00 -0.440 OA ATOM 13 C LIG 1 2.582 -2.646 -3.604 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 6 10 BRANCH 7 14 ATOM 14 C LIG 1 1.725 2.014 -0.899 0.00 0.00 +0.345 C ATOM 15 O LIG 1 1.079 3.005 -1.229 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 3.081 1.910 -0.838 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 3.814 3.086 -1.200 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 7 14 TORSDOF 4 ENDMDL MODEL 2409 REMARK Name = DCSD002674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.059 0.432 0.164 0.00 0.00 +0.000 N ATOM 2 H LIG 1 -0.340 1.133 0.849 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.232 -0.875 0.456 0.00 0.00 +0.000 C ATOM 4 S LIG 1 0.214 -2.106 -0.639 0.00 0.00 +0.000 S ATOM 5 S LIG 1 -0.921 -1.199 1.983 0.00 0.00 -1.000 S ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 0.452 1.043 -0.938 0.00 0.00 +0.000 C ATOM 7 N LIG 1 0.886 1.571 -1.875 0.00 0.00 +0.000 NA ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 2410 REMARK Name = DCSD002675 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 0.227 -0.420 0.973 0.00 0.00 +0.020 A ATOM 2 C UNK 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 3 N UNK 1 -0.409 -1.882 2.791 0.00 0.00 -0.237 NA ATOM 4 C UNK 1 0.730 -1.516 3.421 0.00 0.00 +0.157 A ATOM 5 C UNK 1 1.652 -0.623 2.900 0.00 0.00 +0.002 A ATOM 6 C UNK 1 2.897 -0.248 3.628 0.00 0.00 +0.033 C ATOM 7 C UNK 1 1.388 -0.068 1.652 0.00 0.00 -0.001 A ENDROOT BRANCH 4 8 ATOM 8 C UNK 1 0.967 -2.131 4.742 0.00 0.00 +0.405 C ATOM 9 O UNK 1 0.518 -1.533 5.788 0.00 0.00 -0.239 OA ATOM 10 O UNK 1 1.613 -3.241 4.797 0.00 0.00 -0.239 OA ENDBRANCH 4 8 TORSDOF 1 ENDMDL MODEL 2411 REMARK Name = DCSD002676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.971 0.712 0.530 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -3.300 0.382 0.808 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -3.640 -0.955 0.755 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -4.928 -1.607 0.990 0.00 0.00 +0.256 C ATOM 5 O LIG 1 -5.951 -1.016 1.281 0.00 0.00 -0.270 OA ATOM 6 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.211 N ATOM 7 C LIG 1 -3.392 -3.231 0.471 0.00 0.00 +0.256 C ATOM 8 O LIG 1 -2.846 -4.292 0.234 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -2.711 -1.936 0.442 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -1.394 -1.633 0.164 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -1.027 -0.285 0.212 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.211 C BRANCH 12 13 ATOM 13 C LIG 1 -6.470 -4.251 -0.333 0.00 0.00 +0.338 C ATOM 14 O LIG 1 -7.366 -5.086 -0.399 0.00 0.00 -0.248 OA BRANCH 13 15 ATOM 15 O LIG 1 -6.029 -3.483 -1.368 0.00 0.00 -0.447 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.687 -3.693 -2.622 0.00 0.00 +0.209 C ATOM 17 C LIG 1 -6.082 -2.768 -3.656 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 4 ENDMDL MODEL 2412 REMARK Name = DCSD002677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.862 -2.113 4.672 0.00 0.00 -0.214 N ATOM 2 H LIG 1 0.394 -2.718 4.004 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.601 -2.308 6.021 0.00 0.00 +0.168 A ATOM 4 N LIG 1 -0.251 -3.280 6.402 0.00 0.00 -0.215 NA ATOM 5 C LIG 1 -0.451 -3.405 7.729 0.00 0.00 +0.159 A ATOM 6 CL LIG 1 -1.533 -4.641 8.206 0.00 0.00 -0.060 Cl ATOM 7 C LIG 1 0.178 -2.588 8.642 0.00 0.00 +0.130 A ATOM 8 N LIG 1 1.030 -1.615 8.260 0.00 0.00 -0.237 NA ATOM 9 C LIG 1 1.229 -1.490 6.933 0.00 0.00 +0.135 A ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.140 C BRANCH 10 14 ATOM 11 C LIG 1 1.882 -1.036 -0.113 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.953 -0.251 0.570 0.00 0.00 -0.000 A ATOM 13 C LIG 1 0.911 -0.273 1.964 0.00 0.00 -0.003 A ATOM 14 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.001 A ATOM 15 C LIG 1 2.729 -1.863 1.993 0.00 0.00 -0.003 A ATOM 16 C LIG 1 2.771 -1.842 0.599 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 2413 REMARK Name = DCSD002678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.082 -0.650 -0.886 0.00 0.00 +0.089 C ATOM 2 N LIG 1 0.080 -1.292 0.238 0.00 0.00 -0.147 NA ATOM 3 N LIG 1 0.170 -0.322 1.298 0.00 0.00 -0.078 NA ATOM 4 C LIG 1 0.055 0.816 0.712 0.00 0.00 +0.395 C ATOM 5 C LIG 1 -0.218 -1.310 -2.212 0.00 0.00 +0.054 C ATOM 6 C LIG 1 -0.121 0.841 -0.734 0.00 0.00 +0.115 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.116 1.917 1.583 0.00 0.00 +0.103 N ATOM 8 O LIG 1 0.272 1.680 2.797 0.00 0.00 +0.043 OA ATOM 9 O LIG 1 0.010 3.053 1.080 0.00 0.00 -0.575 OA ENDBRANCH 4 7 TORSDOF 1 ENDMDL MODEL 2414 REMARK Name = DCSD002679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.072 0.882 0.487 0.00 0.00 +0.186 C ATOM 2 N LIG 1 -1.029 0.220 0.572 0.00 0.00 -0.222 NA ATOM 3 C LIG 1 -0.872 -0.767 -0.371 0.00 0.00 +0.140 C ATOM 4 N LIG 1 0.240 -0.792 -1.047 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 1.011 0.356 -0.530 0.00 0.00 +0.186 C ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 2.267 -0.192 0.097 0.00 0.00 +0.407 C ATOM 7 O LIG 1 3.341 0.278 -0.372 0.00 0.00 -0.239 OA ATOM 8 O LIG 1 2.086 -1.048 1.006 0.00 0.00 -0.239 OA ENDBRANCH 5 6 BRANCH 1 9 ATOM 9 C LIG 1 0.284 2.047 1.350 0.00 0.00 +0.407 C ATOM 10 OXT LIG 1 -0.657 2.344 2.173 0.00 0.00 -0.239 OA ATOM 11 O LIG 1 1.394 2.680 1.217 0.00 0.00 -0.239 OA ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 -1.972 -1.754 -0.558 0.00 0.00 +0.066 C BRANCH 12 13 ATOM 13 C LIG 1 -1.784 -2.964 0.350 0.00 0.00 +0.008 C ATOM 14 C LIG 1 -2.861 -4.021 0.150 0.00 0.00 +0.001 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 2415 REMARK Name = DCSD002680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.881 0.612 -0.397 0.00 0.00 +0.123 C ATOM 2 N LIG 1 -0.054 1.591 -0.328 0.00 0.00 -0.221 NA ATOM 3 C LIG 1 1.176 0.947 0.185 0.00 0.00 +0.199 C ATOM 4 N LIG 1 0.951 -0.501 0.397 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 -0.281 -0.659 0.040 0.00 0.00 +0.137 C ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 -0.911 -1.989 0.102 0.00 0.00 +0.193 C ATOM 7 O LIG 1 -0.232 -3.003 -0.045 0.00 0.00 -0.290 OA ATOM 8 C LIG 1 -2.391 -2.053 0.358 0.00 0.00 +0.079 C ENDBRANCH 5 6 TORSDOF 1 ENDMDL MODEL 2416 REMARK Name = DCSD002681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.907 -5.387 4.864 0.00 0.00 +0.001 A ATOM 2 C LIG 1 3.142 -4.255 4.573 0.00 0.00 +0.015 A ATOM 3 C LIG 1 3.293 -3.540 3.365 0.00 0.00 +0.058 A ATOM 4 N LIG 1 2.507 -2.399 3.064 0.00 0.00 -0.286 N ATOM 5 C LIG 1 2.252 -1.905 1.760 0.00 0.00 +0.058 A ATOM 6 C LIG 1 3.096 -2.235 0.681 0.00 0.00 +0.043 A ATOM 7 S LIG 1 4.555 -3.238 0.881 0.00 0.00 -0.084 S ATOM 8 C LIG 1 2.835 -1.749 -0.613 0.00 0.00 +0.008 A ATOM 9 C LIG 1 1.728 -0.943 -0.859 0.00 0.00 +0.001 A ATOM 10 C LIG 1 0.873 -0.619 0.184 0.00 0.00 +0.001 A ATOM 11 C LIG 1 1.131 -1.096 1.472 0.00 0.00 +0.015 A ATOM 12 C LIG 1 4.240 -4.032 2.445 0.00 0.00 +0.043 A ATOM 13 C LIG 1 5.011 -5.169 2.745 0.00 0.00 +0.008 A ATOM 14 C LIG 1 4.845 -5.843 3.950 0.00 0.00 +0.001 A ENDROOT BRANCH 4 15 ATOM 15 C LIG 1 1.849 -1.717 4.186 0.00 0.00 +0.097 C BRANCH 15 16 ATOM 16 C LIG 1 2.865 -1.178 5.211 0.00 0.00 +0.036 C ATOM 17 C LIG 1 2.126 -0.467 6.351 0.00 0.00 +0.003 C BRANCH 16 18 ATOM 18 C LIG 1 3.944 -0.269 4.597 0.00 0.00 +0.074 C BRANCH 18 19 ATOM 19 N LIG 1 4.921 0.143 5.577 0.00 0.00 -0.270 NA ATOM 20 C LIG 1 5.900 -0.923 5.830 0.00 0.00 +0.090 C ATOM 21 C LIG 1 5.617 1.364 5.149 0.00 0.00 +0.090 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 4 ENDMDL MODEL 2417 REMARK Name = DCSD002682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.237 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.163 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.100 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.010 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.931 -2.140 4.720 0.00 0.00 +0.359 C ATOM 8 O LIG 1 1.544 -1.617 5.660 0.00 0.00 -0.243 OA BRANCH 7 9 ATOM 9 O LIG 1 0.357 -3.380 4.776 0.00 0.00 -0.440 OA ATOM 10 C LIG 1 0.486 -4.098 6.008 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 5 11 ATOM 11 C LIG 1 2.868 -0.254 3.610 0.00 0.00 +0.343 C ATOM 12 O LIG 1 3.749 -1.054 3.948 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 2.917 1.090 3.857 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 4.070 1.578 4.552 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 5 11 TORSDOF 4 ENDMDL MODEL 2418 REMARK Name = DCSD002683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.950 -1.580 3.032 0.00 0.00 +0.002 A ATOM 2 C LIG 1 4.699 -1.891 2.499 0.00 0.00 +0.015 A ATOM 3 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.048 A ATOM 4 C LIG 1 3.869 0.272 3.184 0.00 0.00 +0.021 A ATOM 5 C LIG 1 5.120 0.582 3.718 0.00 0.00 +0.081 A ATOM 6 C LIG 1 6.160 -0.344 3.642 0.00 0.00 +0.007 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.304 N ATOM 8 C LIG 1 1.949 -2.671 2.016 0.00 0.00 +0.110 C ATOM 9 C LIG 1 0.429 -2.737 1.875 0.00 0.00 +0.110 C ATOM 10 N LIG 1 -0.035 -1.963 0.725 0.00 0.00 -0.214 NA ATOM 11 H LIG 1 -1.052 -2.023 0.668 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.358 -0.562 0.869 0.00 0.00 +0.110 C ATOM 13 C LIG 1 1.876 -0.417 0.971 0.00 0.00 +0.110 C ENDBRANCH 3 7 BRANCH 5 14 ATOM 14 C LIG 1 5.343 1.887 4.362 0.00 0.00 +0.388 C ATOM 15 O LIG 1 6.507 2.149 4.847 0.00 0.00 -0.241 OA ATOM 16 O LIG 1 4.366 2.725 4.419 0.00 0.00 -0.241 OA ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 2419 REMARK Name = DCSD002684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.154 -0.203 0.144 0.00 0.00 +0.182 C ATOM 2 O LIG 1 2.368 -0.196 0.297 0.00 0.00 -0.294 OA ATOM 3 C LIG 1 0.327 -1.452 0.033 0.00 0.00 +0.180 C ATOM 4 N LIG 1 -0.990 -0.879 -0.129 0.00 0.00 -0.197 N ATOM 5 H LIG 1 -1.813 -1.464 -0.236 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.081 0.507 -0.133 0.00 0.00 +0.249 C ATOM 7 O LIG 1 -2.089 1.185 -0.256 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 0.311 1.038 0.045 0.00 0.00 +0.153 C ENDROOT TORSDOF 0 ENDMDL MODEL 2420 REMARK Name = DCSD002685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.955 -0.501 1.683 0.00 0.00 +0.155 A ATOM 2 N LIG 1 5.511 0.387 2.528 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 4.700 1.393 2.895 0.00 0.00 +0.200 A ATOM 4 N LIG 1 3.423 1.591 2.510 0.00 0.00 -0.224 NA ATOM 5 C LIG 1 2.900 0.685 1.665 0.00 0.00 +0.088 A ATOM 6 C LIG 1 1.588 0.808 1.213 0.00 0.00 +0.055 A ATOM 7 C LIG 1 1.026 -0.123 0.335 0.00 0.00 +0.210 A ATOM 8 F LIG 1 -0.242 0.041 -0.071 0.00 0.00 -0.198 F ATOM 9 C LIG 1 1.778 -1.205 -0.109 0.00 0.00 +0.317 A ATOM 10 C LIG 1 3.091 -1.352 0.326 0.00 0.00 +0.082 A ATOM 11 C LIG 1 3.649 -0.412 1.209 0.00 0.00 +0.057 A ENDROOT BRANCH 9 12 ATOM 12 N LIG 1 1.212 -2.154 -1.001 0.00 0.00 +0.083 N ATOM 13 O LIG 1 0.026 -2.000 -1.380 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 1.913 -3.120 -1.385 0.00 0.00 -0.576 OA ENDBRANCH 9 12 BRANCH 1 15 ATOM 15 N LIG 1 5.773 -1.581 1.267 0.00 0.00 -0.194 N ATOM 16 H LIG 1 5.250 -2.425 1.064 0.00 0.00 +0.000 HD BRANCH 15 18 ATOM 17 C LIG 1 7.781 -2.938 1.279 0.00 0.00 +0.019 A ATOM 18 C LIG 1 7.160 -1.704 1.085 0.00 0.00 +0.073 A ATOM 19 C LIG 1 7.916 -0.593 0.712 0.00 0.00 +0.030 A ATOM 20 C LIG 1 9.294 -0.716 0.531 0.00 0.00 +0.086 A ATOM 21 CL LIG 1 10.222 0.660 0.072 0.00 0.00 -0.080 Cl ATOM 22 C LIG 1 9.915 -1.950 0.725 0.00 0.00 +0.151 A ATOM 23 F LIG 1 11.239 -2.083 0.556 0.00 0.00 -0.203 F ATOM 24 C LIG 1 9.159 -3.060 1.099 0.00 0.00 +0.032 A ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 2421 REMARK Name = DCSD002686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.243 1.628 -0.684 0.00 0.00 +0.081 A ATOM 2 C LIG 1 -0.545 2.785 -0.337 0.00 0.00 +0.317 A ATOM 3 C LIG 1 0.689 2.696 0.316 0.00 0.00 +0.210 A ATOM 4 F LIG 1 1.362 3.807 0.650 0.00 0.00 -0.198 F ATOM 5 C LIG 1 1.236 1.449 0.626 0.00 0.00 +0.055 A ATOM 6 C LIG 1 0.538 0.295 0.279 0.00 0.00 +0.090 A ATOM 7 N LIG 1 1.042 -0.977 0.567 0.00 0.00 -0.191 N ATOM 8 H LIG 1 1.938 -1.051 1.040 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.354 -2.139 0.225 0.00 0.00 +0.369 A ATOM 10 O LIG 1 0.838 -3.239 0.500 0.00 0.00 -0.243 OA ATOM 11 N LIG 1 -0.867 -2.029 -0.422 0.00 0.00 -0.189 NA ATOM 12 C LIG 1 -1.355 -0.861 -0.700 0.00 0.00 +0.105 A ATOM 13 C LIG 1 -0.687 0.393 -0.369 0.00 0.00 +0.043 A ENDROOT BRANCH 2 14 ATOM 14 N LIG 1 -1.093 4.058 -0.651 0.00 0.00 +0.083 N ATOM 15 O LIG 1 -0.452 5.089 -0.334 0.00 0.00 +0.042 OA ATOM 16 O LIG 1 -2.200 4.115 -1.236 0.00 0.00 -0.576 OA ENDBRANCH 2 14 TORSDOF 1 ENDMDL MODEL 2422 REMARK Name = DCSD002687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.091 A ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.102 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.062 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.209 A ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.324 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.090 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.318 0.088 2.663 0.00 0.00 -0.127 N ATOM 8 H LIG 1 -1.083 0.472 2.151 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.339 0.013 3.659 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 4.013 -2.212 -0.094 0.00 0.00 +0.084 N ATOM 11 O LIG 1 3.947 -3.420 -0.424 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 5.009 -1.500 -0.362 0.00 0.00 -0.576 OA ENDBRANCH 5 10 BRANCH 1 13 ATOM 13 C LIG 1 -0.243 0.140 -0.205 0.00 0.00 +0.102 C ATOM 14 N LIG 1 -1.093 0.628 -0.826 0.00 0.00 -0.191 NA ENDBRANCH 1 13 BRANCH 4 15 ATOM 15 O LIG 1 3.878 -2.227 2.729 0.00 0.00 -0.465 OA ATOM 16 C LIG 1 3.739 -3.612 3.038 0.00 0.00 +0.253 C ENDBRANCH 4 15 TORSDOF 4 ENDMDL MODEL 2423 REMARK Name = DCSD002688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.082 -5.558 4.415 0.00 0.00 +0.141 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.251 -4.802 3.208 0.00 0.00 -0.260 NA ATOM 3 C LIG 1 0.040 -5.600 1.999 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -0.504 -4.910 0.732 0.00 0.00 +0.050 C ATOM 5 C LIG 1 -0.191 -3.451 0.774 0.00 0.00 +0.009 A ATOM 6 S LIG 1 -0.370 -2.423 -0.566 0.00 0.00 -0.055 S ATOM 7 C LIG 1 0.135 -1.066 0.350 0.00 0.00 +0.178 A ATOM 8 C LIG 1 0.430 -1.401 1.655 0.00 0.00 +0.042 A ATOM 9 C LIG 1 0.237 -2.792 1.908 0.00 0.00 -0.000 A ATOM 10 C LIG 1 0.480 -3.514 3.200 0.00 0.00 +0.100 C BRANCH 7 11 ATOM 11 O LIG 1 0.204 0.134 -0.218 0.00 0.00 -0.417 OA BRANCH 11 12 ATOM 12 C LIG 1 -0.618 1.130 0.367 0.00 0.00 +0.323 C ATOM 13 O LIG 1 -1.356 0.946 1.326 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 -0.468 2.443 -0.342 0.00 0.00 +0.122 C ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 1 2 BRANCH 1 17 ATOM 15 C LIG 1 -1.979 -3.788 7.072 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -1.630 -4.495 5.920 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -0.292 -4.793 5.664 0.00 0.00 +0.027 A ATOM 18 C LIG 1 0.697 -4.386 6.559 0.00 0.00 +0.138 A ATOM 19 F LIG 1 1.986 -4.668 6.321 0.00 0.00 -0.204 F ATOM 20 C LIG 1 0.348 -3.679 7.710 0.00 0.00 +0.029 A ATOM 21 C LIG 1 -0.990 -3.381 7.966 0.00 0.00 +0.002 A ENDBRANCH 1 17 BRANCH 1 22 ATOM 22 C LIG 1 -0.528 -6.959 4.397 0.00 0.00 +0.169 C ATOM 23 O LIG 1 -1.750 -7.114 4.464 0.00 0.00 -0.294 OA BRANCH 22 24 ATOM 24 C LIG 1 0.384 -8.159 4.332 0.00 0.00 +0.059 C ATOM 25 C LIG 1 1.459 -8.316 5.367 0.00 0.00 +0.008 C ATOM 26 C LIG 1 0.265 -9.225 5.381 0.00 0.00 +0.008 C ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 6 ENDMDL MODEL 2424 REMARK Name = DCSD002689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.615 -1.284 -1.198 0.00 0.00 +0.181 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.971 -1.071 0.094 0.00 0.00 -0.257 NA ATOM 3 C LIG 1 2.673 -1.905 1.117 0.00 0.00 +0.100 C ATOM 4 C LIG 1 2.385 -3.039 1.941 0.00 0.00 -0.004 C ATOM 5 C LIG 1 1.127 -3.566 1.797 0.00 0.00 +0.006 C ATOM 6 S LIG 1 0.856 -4.953 2.834 0.00 0.00 -0.091 S ATOM 7 C LIG 1 2.454 -4.688 3.357 0.00 0.00 +0.035 C ATOM 8 C LIG 1 0.275 -2.920 0.851 0.00 0.00 +0.050 C ATOM 9 C LIG 1 3.097 -3.788 2.901 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.688 -1.826 0.118 0.00 0.00 +0.078 C ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 3.613 -0.342 -1.623 0.00 0.00 +0.013 A ATOM 12 C LIG 1 4.935 -0.595 -1.893 0.00 0.00 +0.056 A ATOM 13 CL LIG 1 5.715 -2.112 -1.784 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 5.690 0.576 -2.304 0.00 0.00 +0.011 A ATOM 15 C LIG 1 5.296 1.708 -2.432 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.969 1.976 -2.163 0.00 0.00 -0.000 A ATOM 17 C LIG 1 3.264 1.062 -1.814 0.00 0.00 -0.002 A ENDBRANCH 1 11 BRANCH 1 18 ATOM 18 C LIG 1 2.272 -2.453 -2.046 0.00 0.00 +0.336 C ATOM 19 O LIG 1 2.397 -3.613 -1.678 0.00 0.00 -0.248 OA BRANCH 18 21 ATOM 20 C LIG 1 1.447 -3.014 -4.174 0.00 0.00 +0.256 C ATOM 21 O LIG 1 1.814 -2.021 -3.254 0.00 0.00 -0.443 OA ENDBRANCH 18 21 ENDBRANCH 1 18 TORSDOF 4 ENDMDL MODEL 2425 REMARK Name = DCSD002690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 -0.000 A ATOM 2 C LIG 1 0.350 -1.028 0.039 0.00 0.00 -0.004 A ATOM 3 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 -0.020 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 -0.001 A ATOM 5 C LIG 1 1.256 -3.684 0.140 0.00 0.00 -0.000 A ATOM 6 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.003 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.037 A ATOM 8 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.139 A ATOM 9 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ENDROOT BRANCH 8 11 ATOM 11 O LIG 1 5.136 -4.614 -1.071 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 5.529 -5.983 -0.993 0.00 0.00 +0.253 C ENDBRANCH 8 11 BRANCH 3 13 ATOM 13 C LIG 1 2.506 -0.206 -0.844 0.00 0.00 +0.050 C BRANCH 13 14 ATOM 14 C LIG 1 2.657 -0.161 -2.367 0.00 0.00 +0.120 C BRANCH 14 15 ATOM 15 N LIG 1 1.397 0.015 -3.039 0.00 0.00 -0.205 N ATOM 16 H LIG 1 0.870 -0.816 -3.301 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 0.863 1.256 -3.347 0.00 0.00 +0.242 C ATOM 18 O LIG 1 1.371 2.344 -3.100 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.454 1.201 -4.046 0.00 0.00 +0.096 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 2426 REMARK Name = DCSD002691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.825 1.911 0.538 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.976 2.606 0.906 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -3.220 1.952 0.986 0.00 0.00 +0.070 A ATOM 4 C LIG 1 -4.329 2.748 1.574 0.00 0.00 +0.267 C ATOM 5 O LIG 1 -4.069 3.609 2.414 0.00 0.00 -0.268 OA ATOM 6 N LIG 1 -5.618 2.480 1.179 0.00 0.00 -0.192 N ATOM 7 H LIG 1 -6.369 2.913 1.710 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -5.988 1.638 0.077 0.00 0.00 +0.202 C ATOM 9 C LIG 1 -5.781 0.218 0.517 0.00 0.00 +0.268 C ATOM 10 O LIG 1 -6.735 -0.557 0.617 0.00 0.00 -0.271 OA ATOM 11 N LIG 1 -4.479 -0.196 0.688 0.00 0.00 -0.178 N ATOM 12 H LIG 1 -4.348 -1.192 0.846 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -3.303 0.585 0.673 0.00 0.00 +0.078 A ATOM 14 C LIG 1 -2.123 -0.109 0.348 0.00 0.00 +0.017 A ATOM 15 C LIG 1 -0.896 0.550 0.271 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 2427 REMARK Name = DCSD002693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.416 -0.179 -1.537 0.00 0.00 +0.049 A ATOM 2 C LIG 1 0.967 1.079 -0.892 0.00 0.00 +0.259 A ATOM 3 O LIG 1 1.319 2.214 -1.158 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -0.062 0.887 0.247 0.00 0.00 -0.282 N ATOM 5 C LIG 1 -0.458 2.005 1.104 0.00 0.00 +0.110 C ATOM 6 C LIG 1 -1.717 1.676 1.891 0.00 0.00 +0.028 C ATOM 7 C LIG 1 -1.584 0.352 2.643 0.00 0.00 +0.043 C ATOM 8 C LIG 1 -1.464 -0.821 1.680 0.00 0.00 +0.208 C ATOM 9 C LIG 1 -0.455 -0.583 0.588 0.00 0.00 +0.153 A ATOM 10 N LIG 1 0.033 -1.585 -0.071 0.00 0.00 -0.234 NA ATOM 11 C LIG 1 0.933 -1.368 -1.100 0.00 0.00 +0.061 A ATOM 12 C LIG 1 1.343 -2.664 -1.761 0.00 0.00 +0.052 C ENDROOT BRANCH 8 13 ATOM 13 O LIG 1 -2.695 -1.029 0.998 0.00 0.00 -0.215 OA ATOM 14 H LIG 1 -3.373 -1.186 1.677 0.00 0.00 +0.000 HD ENDBRANCH 8 13 BRANCH 1 15 ATOM 15 C LIG 1 2.426 0.015 -2.633 0.00 0.00 +0.050 C BRANCH 15 16 ATOM 16 C LIG 1 1.738 0.239 -3.965 0.00 0.00 +0.100 C ATOM 17 CL LIG 1 2.918 0.504 -5.273 0.00 0.00 -0.113 Cl ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 2428 REMARK Name = DCSD002694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.620 -0.053 2.932 0.00 0.00 +0.102 A ATOM 2 C LIG 1 2.553 0.270 1.577 0.00 0.00 +0.148 A ATOM 3 C LIG 1 2.310 -0.727 0.633 0.00 0.00 +0.038 A ATOM 4 C LIG 1 2.133 -2.048 1.044 0.00 0.00 +0.005 A ATOM 5 C LIG 1 2.200 -2.372 2.399 0.00 0.00 +0.025 A ATOM 6 C LIG 1 2.443 -1.375 3.343 0.00 0.00 +0.015 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.017 -3.739 2.823 0.00 0.00 +0.111 A ATOM 8 S LIG 1 1.223 -4.829 1.761 0.00 0.00 -0.060 S ATOM 9 C LIG 1 1.420 -6.070 2.928 0.00 0.00 +0.124 A ATOM 10 C LIG 1 2.070 -5.566 4.035 0.00 0.00 +0.072 A ATOM 11 C LIG 1 2.425 -6.318 5.256 0.00 0.00 +0.053 C ATOM 12 N LIG 1 2.413 -4.229 3.977 0.00 0.00 -0.242 NA BRANCH 9 13 ATOM 13 C LIG 1 0.938 -7.511 2.749 0.00 0.00 +0.395 C ATOM 14 O LIG 1 1.161 -8.301 3.707 0.00 0.00 -0.240 OA ATOM 15 O LIG 1 0.361 -7.779 1.661 0.00 0.00 -0.240 OA ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 1 16 ATOM 16 C LIG 1 2.870 0.956 3.916 0.00 0.00 +0.103 C ATOM 17 N LIG 1 3.072 1.774 4.713 0.00 0.00 -0.191 NA ENDBRANCH 1 16 BRANCH 2 18 ATOM 18 O LIG 1 2.724 1.560 1.146 0.00 0.00 -0.475 OA BRANCH 18 19 ATOM 19 C LIG 1 1.641 2.148 0.438 0.00 0.00 +0.205 C BRANCH 19 20 ATOM 20 C LIG 1 1.635 3.663 0.659 0.00 0.00 +0.044 C ATOM 21 C LIG 1 0.433 4.298 -0.037 0.00 0.00 +0.004 C ATOM 22 C LIG 1 2.934 4.303 0.165 0.00 0.00 +0.004 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 2 18 TORSDOF 6 ENDMDL MODEL 2429 REMARK Name = DCSD002695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.092 -5.789 1.277 0.00 0.00 +0.020 A ATOM 2 C LIG 1 0.767 -4.822 0.807 0.00 0.00 +0.099 A ATOM 3 N LIG 1 0.513 -3.498 0.878 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 -0.661 -3.088 1.438 0.00 0.00 +0.077 A ATOM 5 C LIG 1 -0.815 -1.611 1.510 0.00 0.00 +0.009 C ATOM 6 C LIG 1 -0.380 -0.872 0.481 0.00 0.00 -0.040 C ATOM 7 C LIG 1 -0.567 0.618 0.411 0.00 0.00 +0.041 C ATOM 8 C LIG 1 -1.227 1.031 -0.911 0.00 0.00 +0.093 C ATOM 9 N LIG 1 -0.856 0.230 -2.086 0.00 0.00 -0.217 NA ATOM 10 H LIG 1 -0.745 0.860 -2.889 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 0.396 -0.501 -1.885 0.00 0.00 +0.093 C ATOM 12 C LIG 1 0.292 -1.491 -0.718 0.00 0.00 +0.041 C ATOM 13 C LIG 1 -1.459 -0.882 2.628 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -2.775 -1.194 3.008 0.00 0.00 -0.021 A ATOM 15 C LIG 1 -3.536 -2.284 2.300 0.00 0.00 +0.031 C ATOM 16 C LIG 1 -2.931 -3.659 2.582 0.00 0.00 +0.033 C ATOM 17 C LIG 1 -3.373 -0.493 4.066 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -2.672 0.503 4.745 0.00 0.00 +0.057 A ATOM 19 CL LIG 1 -3.425 1.362 6.032 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -1.365 0.806 4.377 0.00 0.00 +0.011 A ATOM 21 C LIG 1 -0.759 0.117 3.326 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -1.607 -3.996 1.933 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.284 -5.363 1.847 0.00 0.00 -0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 2430 REMARK Name = DCSD002696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.142 -0.254 -2.586 0.00 0.00 +0.164 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.142 -0.950 -3.523 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -3.288 -1.549 -2.999 0.00 0.00 +0.001 A ATOM 4 C LIG 1 -4.196 -2.180 -3.849 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -3.959 -2.212 -5.223 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -4.832 -2.816 -6.040 0.00 0.00 -0.204 F ATOM 7 C LIG 1 -2.813 -1.613 -5.747 0.00 0.00 +0.029 A ATOM 8 C LIG 1 -1.905 -0.982 -4.897 0.00 0.00 +0.001 A ENDBRANCH 1 2 BRANCH 1 12 ATOM 9 C LIG 1 0.867 2.973 -4.649 0.00 0.00 +0.068 A ATOM 10 C LIG 1 -0.521 3.001 -4.510 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -1.176 1.964 -3.846 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -0.444 0.899 -3.321 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.944 0.871 -3.461 0.00 0.00 -0.001 A ATOM 14 C LIG 1 1.599 1.908 -4.125 0.00 0.00 +0.010 A BRANCH 9 15 ATOM 15 C LIG 1 1.538 4.035 -5.330 0.00 0.00 +0.100 C ATOM 16 N LIG 1 2.084 4.897 -5.882 0.00 0.00 -0.191 NA ENDBRANCH 9 15 BRANCH 11 17 ATOM 17 C LIG 1 -2.662 2.015 -3.708 0.00 0.00 +0.208 C BRANCH 17 18 ATOM 18 O LIG 1 -3.010 2.970 -2.713 0.00 0.00 -0.215 OA ATOM 19 H LIG 1 -3.979 2.973 -2.655 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 1 12 BRANCH 1 20 ATOM 20 O LIG 1 -0.178 -1.254 -2.203 0.00 0.00 -0.217 OA ATOM 21 H LIG 1 -0.683 -1.947 -1.759 0.00 0.00 +0.000 HD ENDBRANCH 1 20 BRANCH 1 22 ATOM 22 C LIG 1 -1.764 0.247 -1.246 0.00 0.00 +0.040 C BRANCH 22 23 ATOM 23 C LIG 1 -0.763 0.938 -0.301 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 -1.456 1.410 0.978 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 N LIG 1 -0.502 2.079 1.854 0.00 0.00 -0.270 NA ATOM 26 C LIG 1 -1.192 3.001 2.759 0.00 0.00 +0.090 C ATOM 27 C LIG 1 0.271 1.099 2.619 0.00 0.00 +0.090 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 10 ENDMDL MODEL 2431 REMARK Name = DCSD002697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.387 2.630 -0.602 0.00 0.00 +0.068 A ATOM 2 C LIG 1 0.106 1.599 -1.501 0.00 0.00 -0.225 A ATOM 3 C LIG 1 -0.066 0.320 -1.000 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -0.348 -0.934 -1.734 0.00 0.00 -0.297 C ATOM 5 O LIG 1 -0.533 -1.938 -0.710 0.00 0.00 -0.346 OA ATOM 6 C LIG 1 -0.185 -1.407 0.608 0.00 0.00 +0.130 C ATOM 7 C LIG 1 0.038 0.056 0.359 0.00 0.00 +0.004 A ATOM 8 C LIG 1 0.322 1.071 1.261 0.00 0.00 +0.465 A ATOM 9 C LIG 1 0.495 2.367 0.771 0.00 0.00 -0.223 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.347 -1.673 1.507 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -1.158 -1.745 2.887 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -2.243 -1.993 3.728 0.00 0.00 +0.029 A ATOM 13 C LIG 1 -3.517 -2.169 3.188 0.00 0.00 +0.140 A ATOM 14 F LIG 1 -4.559 -2.404 3.996 0.00 0.00 -0.204 F ATOM 15 C LIG 1 -3.706 -2.097 1.808 0.00 0.00 +0.029 A ATOM 16 C LIG 1 -2.621 -1.849 0.968 0.00 0.00 +0.467 A ENDBRANCH 6 10 BRANCH 1 17 ATOM 17 C LIG 1 0.570 3.962 -1.085 0.00 0.00 +0.100 C ATOM 18 N LIG 1 0.718 5.044 -1.478 0.00 0.00 -0.191 NA ENDBRANCH 1 17 BRANCH 6 19 ATOM 19 C LIG 1 1.067 -2.123 1.102 0.00 0.00 +0.037 C BRANCH 19 20 ATOM 20 C LIG 1 2.083 -2.307 -0.026 0.00 0.00 +0.020 C BRANCH 20 21 ATOM 21 C LIG 1 3.371 -2.969 0.452 0.00 0.00 +0.072 C BRANCH 21 22 ATOM 22 N LIG 1 4.335 -3.117 -0.604 0.00 0.00 -0.270 NA ATOM 23 C LIG 1 5.707 -3.169 -0.074 0.00 0.00 +0.090 C ATOM 24 C LIG 1 4.073 -4.324 -1.404 0.00 0.00 +0.090 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 6 19 TORSDOF 6 ENDMDL MODEL 2432 REMARK Name = DCSD002698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.648 -2.226 -0.682 0.00 0.00 +0.170 C ATOM 2 C LIG 1 -0.208 -1.788 0.545 0.00 0.00 +0.256 C ATOM 3 O LIG 1 -1.197 -2.436 0.890 0.00 0.00 -0.272 OA ATOM 4 N LIG 1 0.243 -0.712 1.226 0.00 0.00 -0.179 NA ATOM 5 C LIG 1 0.090 0.525 0.662 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -0.020 1.032 -0.633 0.00 0.00 -0.007 A ATOM 7 C LIG 1 0.168 0.125 -1.694 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -0.155 2.472 -0.722 0.00 0.00 -0.003 A ATOM 9 C LIG 1 -0.177 3.272 0.178 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -0.064 2.808 1.472 0.00 0.00 +0.001 A ATOM 11 C LIG 1 0.050 1.619 1.638 0.00 0.00 +0.016 A ATOM 12 C LIG 1 0.474 -1.198 -1.704 0.00 0.00 +0.026 C ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 0.147 -3.493 -1.176 0.00 0.00 -0.213 NA BRANCH 13 15 ATOM 14 C LIG 1 2.520 -4.081 -1.644 0.00 0.00 +0.024 C ATOM 15 C LIG 1 1.025 -4.112 -1.991 0.00 0.00 +0.095 C BRANCH 15 16 ATOM 16 C LIG 1 0.526 -4.780 -3.157 0.00 0.00 -0.006 A ATOM 17 C LIG 1 1.228 -5.433 -4.064 0.00 0.00 -0.003 A ATOM 18 C LIG 1 0.740 -6.078 -5.198 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -0.451 -6.056 -5.399 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -1.326 -5.407 -4.532 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -0.872 -4.856 -3.557 0.00 0.00 -0.003 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 2433 REMARK Name = DCSD002699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.528 1.252 -0.884 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -1.348 1.058 -1.780 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -0.191 0.312 0.091 0.00 0.00 -0.241 N ATOM 4 C LIG 1 -0.902 -0.962 0.179 0.00 0.00 +0.129 C ATOM 5 C LIG 1 0.091 -2.111 0.351 0.00 0.00 +0.168 C ATOM 6 O LIG 1 0.938 -1.855 1.481 0.00 0.00 -0.350 OA ATOM 7 C LIG 1 1.705 -0.662 1.295 0.00 0.00 +0.164 C ATOM 8 C LIG 1 0.786 0.544 1.157 0.00 0.00 +0.129 C ENDROOT BRANCH 1 9 ATOM 9 O LIG 1 0.157 2.430 -0.739 0.00 0.00 -0.442 OA BRANCH 9 10 ATOM 10 C LIG 1 -0.133 3.451 -1.701 0.00 0.00 +0.138 C ATOM 11 C LIG 1 0.221 2.923 -3.091 0.00 0.00 +0.044 C ATOM 12 C LIG 1 0.723 4.667 -1.354 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -1.619 3.796 -1.612 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 14 ATOM 14 C LIG 1 -0.630 -3.429 0.597 0.00 0.00 +0.213 C BRANCH 14 15 ATOM 15 O LIG 1 0.336 -4.456 0.738 0.00 0.00 -0.218 OA ATOM 16 H LIG 1 -0.150 -5.284 0.893 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 2434 REMARK Name = DCSD002700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.099 2.713 -0.025 0.00 0.00 -0.000 A ATOM 2 C LIG 1 0.733 2.520 0.171 0.00 0.00 -0.003 A ATOM 3 C LIG 1 0.143 1.232 0.164 0.00 0.00 -0.007 A ATOM 4 C LIG 1 -1.338 1.228 0.431 0.00 0.00 +0.029 C ATOM 5 C LIG 1 -1.954 -0.084 0.878 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -1.889 -1.094 -0.246 0.00 0.00 +0.136 C ATOM 7 BR LIG 1 -3.399 -2.336 -0.044 0.00 0.00 -0.072 Br ATOM 8 C LIG 1 -0.611 -1.896 -0.231 0.00 0.00 +0.256 C ATOM 9 O LIG 1 -0.609 -3.129 -0.323 0.00 0.00 -0.272 OA ATOM 10 N LIG 1 0.593 -1.237 -0.186 0.00 0.00 -0.179 N ATOM 11 H LIG 1 1.383 -1.873 -0.266 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.966 0.124 -0.088 0.00 0.00 +0.069 A ATOM 13 C LIG 1 2.352 0.341 -0.266 0.00 0.00 +0.016 A ATOM 14 C LIG 1 2.914 1.617 -0.236 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 2435 REMARK Name = DCSD002701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 -0.000 A ATOM 4 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.003 A ATOM 5 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.037 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.139 A ATOM 7 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 -0.000 A ATOM 9 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.037 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 -0.003 A ENDROOT BRANCH 6 11 ATOM 11 O LIG 1 5.136 -4.614 -1.071 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 5.529 -5.983 -0.993 0.00 0.00 +0.253 C ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 C LIG 1 2.506 -0.206 -0.844 0.00 0.00 +0.132 C BRANCH 13 14 ATOM 14 C LIG 1 2.603 -0.221 -2.310 0.00 0.00 +0.078 C ATOM 15 N LIG 1 2.683 -0.229 -3.467 0.00 0.00 -0.196 NA ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 2436 REMARK Name = DCSD002703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.786 -1.959 -0.430 0.00 0.00 -0.001 A ATOM 2 C LIG 1 0.787 -3.318 -0.088 0.00 0.00 -0.019 A ATOM 3 C LIG 1 1.640 -4.279 -0.873 0.00 0.00 +0.027 C ATOM 4 C LIG 1 2.007 -5.496 -0.035 0.00 0.00 +0.013 C ATOM 5 C LIG 1 0.758 -6.164 0.516 0.00 0.00 +0.070 C ATOM 6 C LIG 1 -0.094 -5.199 1.312 0.00 0.00 +0.173 C ATOM 7 O LIG 1 -0.848 -5.596 2.196 0.00 0.00 -0.291 OA ATOM 8 C LIG 1 -0.045 -3.758 0.953 0.00 0.00 +0.034 A ATOM 9 C LIG 1 -0.843 -2.847 1.655 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -0.821 -1.495 1.312 0.00 0.00 +0.139 A ATOM 11 C LIG 1 -0.011 -1.052 0.270 0.00 0.00 +0.037 A ENDROOT BRANCH 10 12 ATOM 12 O LIG 1 -1.598 -0.609 1.993 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 -1.533 0.757 1.587 0.00 0.00 +0.253 C ENDBRANCH 10 12 TORSDOF 1 ENDMDL MODEL 2437 REMARK Name = DCSD002704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.417 -4.812 -5.726 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.523 -5.896 -4.641 0.00 0.00 +0.023 C ATOM 3 C LIG 1 0.583 -5.603 -3.470 0.00 0.00 +0.072 C ATOM 4 N LIG 1 0.843 -4.274 -2.900 0.00 0.00 -0.272 NA ATOM 5 C LIG 1 0.662 -3.220 -3.908 0.00 0.00 +0.072 C ATOM 6 C LIG 1 1.606 -3.423 -5.096 0.00 0.00 +0.023 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 0.845 -5.396 -9.006 0.00 0.00 +0.007 A ATOM 8 C LIG 1 2.014 -5.293 -8.237 0.00 0.00 +0.054 A ATOM 9 C LIG 1 2.351 -5.057 -6.890 0.00 0.00 +0.100 A ATOM 10 N LIG 1 3.671 -5.065 -6.687 0.00 0.00 -0.081 NA ATOM 11 O LIG 1 4.232 -5.314 -7.934 0.00 0.00 -0.354 OA ATOM 12 C LIG 1 3.241 -5.449 -8.857 0.00 0.00 +0.179 A ATOM 13 C LIG 1 3.408 -5.705 -10.214 0.00 0.00 +0.070 A ATOM 14 C LIG 1 2.234 -5.805 -10.969 0.00 0.00 +0.143 A ATOM 15 F LIG 1 2.318 -6.052 -12.283 0.00 0.00 -0.204 F ATOM 16 C LIG 1 0.975 -5.653 -10.378 0.00 0.00 +0.030 A ENDBRANCH 1 9 BRANCH 4 17 ATOM 17 C LIG 1 -0.024 -4.033 -1.747 0.00 0.00 +0.077 C BRANCH 17 18 ATOM 18 C LIG 1 0.541 -2.976 -0.807 0.00 0.00 +0.050 C BRANCH 18 19 ATOM 19 C LIG 1 -0.347 -2.736 0.409 0.00 0.00 +0.049 C ATOM 20 C LIG 1 -0.385 -3.984 1.234 0.00 0.00 +0.259 C ATOM 21 O LIG 1 0.537 -4.433 1.897 0.00 0.00 -0.267 OA ATOM 22 N LIG 1 -1.719 -4.838 1.195 0.00 0.00 -0.282 N ATOM 23 C LIG 1 -1.661 -6.159 1.868 0.00 0.00 +0.110 C ATOM 24 C LIG 1 -2.829 -7.037 1.459 0.00 0.00 +0.028 C ATOM 25 C LIG 1 -4.125 -6.241 1.486 0.00 0.00 +0.043 C ATOM 26 C LIG 1 -4.025 -5.066 0.523 0.00 0.00 +0.208 C ATOM 27 C LIG 1 -2.733 -4.277 0.623 0.00 0.00 +0.153 C ATOM 28 N LIG 1 -2.783 -3.022 0.069 0.00 0.00 -0.234 NA ATOM 29 C LIG 1 -1.723 -2.285 -0.025 0.00 0.00 +0.061 C ATOM 30 C LIG 1 -1.863 -0.912 -0.632 0.00 0.00 +0.052 C BRANCH 26 31 ATOM 31 O LIG 1 -4.095 -5.552 -0.813 0.00 0.00 -0.215 OA ATOM 32 H LIG 1 -4.920 -6.057 -0.881 0.00 0.00 +0.000 HD ENDBRANCH 26 31 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 5 ENDMDL MODEL 2438 REMARK Name = DCSD002705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.163 1.186 -2.663 0.00 0.00 +0.046 C ATOM 2 C LIG 1 2.547 0.622 -1.286 0.00 0.00 +0.023 C ATOM 3 C LIG 1 3.091 -0.805 -1.402 0.00 0.00 +0.072 C ATOM 4 N LIG 1 2.126 -1.687 -2.073 0.00 0.00 -0.273 NA ATOM 5 C LIG 1 1.815 -1.204 -3.425 0.00 0.00 +0.072 C ATOM 6 C LIG 1 1.223 0.207 -3.385 0.00 0.00 +0.023 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 3.234 4.135 -3.920 0.00 0.00 +0.007 A ATOM 8 C LIG 1 2.123 3.766 -3.147 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.599 2.587 -2.584 0.00 0.00 +0.100 A ATOM 10 N LIG 1 0.465 2.805 -1.910 0.00 0.00 -0.081 NA ATOM 11 O LIG 1 0.226 4.168 -2.028 0.00 0.00 -0.354 OA ATOM 12 C LIG 1 1.216 4.739 -2.766 0.00 0.00 +0.179 A ATOM 13 C LIG 1 1.325 6.086 -3.099 0.00 0.00 +0.070 A ATOM 14 C LIG 1 2.437 6.440 -3.870 0.00 0.00 +0.143 A ATOM 15 F LIG 1 2.608 7.721 -4.227 0.00 0.00 -0.204 F ATOM 16 C LIG 1 3.375 5.484 -4.274 0.00 0.00 +0.030 A ENDBRANCH 1 9 BRANCH 4 17 ATOM 17 C LIG 1 2.637 -3.057 -2.125 0.00 0.00 +0.076 C BRANCH 17 18 ATOM 18 C LIG 1 2.496 -3.783 -0.793 0.00 0.00 +0.065 C BRANCH 18 19 ATOM 19 C LIG 1 1.047 -3.906 -0.338 0.00 0.00 +0.207 C BRANCH 19 20 ATOM 20 O LIG 1 0.324 -4.649 -1.311 0.00 0.00 -0.472 OA BRANCH 20 21 ATOM 21 C LIG 1 -1.003 -4.340 -1.464 0.00 0.00 +0.172 A ATOM 22 C LIG 1 -1.490 -3.895 -2.692 0.00 0.00 +0.172 A ATOM 23 C LIG 1 -2.843 -3.584 -2.835 0.00 0.00 +0.043 A ATOM 24 C LIG 1 -3.707 -3.718 -1.748 0.00 0.00 +0.038 A ATOM 25 C LIG 1 -3.220 -4.163 -0.520 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -1.868 -4.475 -0.377 0.00 0.00 +0.040 A BRANCH 24 27 ATOM 27 C LIG 1 -5.118 -3.396 -1.897 0.00 0.00 +0.174 C ATOM 28 O LIG 1 -6.034 -3.924 -1.264 0.00 0.00 -0.291 OA ATOM 29 C LIG 1 -5.485 -2.336 -2.894 0.00 0.00 +0.077 C ENDBRANCH 24 27 BRANCH 22 30 ATOM 30 O LIG 1 -0.657 -3.761 -3.761 0.00 0.00 -0.468 OA ATOM 31 C LIG 1 -1.235 -3.300 -4.981 0.00 0.00 +0.253 C ENDBRANCH 22 30 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 8 ENDMDL MODEL 2439 REMARK Name = DCSD002706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.527 1.590 0.537 0.00 0.00 -0.217 NA ATOM 2 H LIG 1 0.925 2.420 0.523 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.798 1.151 -0.806 0.00 0.00 +0.093 C BRANCH 3 4 ATOM 4 C LIG 1 0.522 0.784 -1.569 0.00 0.00 +0.045 C BRANCH 4 7 ATOM 5 C LIG 1 0.743 0.804 -5.324 0.00 0.00 -0.000 A ATOM 6 C LIG 1 0.523 1.192 -4.005 0.00 0.00 -0.004 A ATOM 7 C LIG 1 0.782 0.302 -2.962 0.00 0.00 -0.021 A ATOM 8 C LIG 1 1.265 -0.990 -3.226 0.00 0.00 -0.001 A ATOM 9 C LIG 1 1.490 -1.384 -4.566 0.00 0.00 -0.000 A ATOM 10 C LIG 1 1.974 -2.676 -4.830 0.00 0.00 +0.003 A ATOM 11 C LIG 1 2.232 -3.566 -3.787 0.00 0.00 +0.037 A ATOM 12 C LIG 1 2.012 -3.178 -2.469 0.00 0.00 +0.139 A ATOM 13 C LIG 1 1.532 -1.898 -2.189 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.224 -0.476 -5.604 0.00 0.00 +0.000 A BRANCH 12 15 ATOM 15 O LIG 1 2.265 -4.047 -1.453 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 2.754 -5.339 -1.810 0.00 0.00 +0.253 C ENDBRANCH 12 15 ENDBRANCH 4 7 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 2.758 1.926 1.253 0.00 0.00 +0.093 C BRANCH 17 18 ATOM 18 C LIG 1 2.498 2.361 2.693 0.00 0.00 +0.045 C BRANCH 18 19 ATOM 19 C LIG 1 3.760 2.735 3.432 0.00 0.00 -0.021 A ATOM 20 C LIG 1 4.415 3.958 3.215 0.00 0.00 -0.001 A ATOM 21 C LIG 1 5.594 4.250 3.940 0.00 0.00 -0.000 A ATOM 22 C LIG 1 6.249 5.473 3.724 0.00 0.00 +0.003 A ATOM 23 C LIG 1 5.749 6.396 2.804 0.00 0.00 +0.037 A ATOM 24 C LIG 1 4.589 6.109 2.091 0.00 0.00 +0.139 A ATOM 25 C LIG 1 6.084 3.310 4.862 0.00 0.00 +0.000 A ATOM 26 C LIG 1 5.420 2.099 5.064 0.00 0.00 -0.000 A ATOM 27 C LIG 1 3.925 4.899 2.294 0.00 0.00 +0.037 A ATOM 28 C LIG 1 4.260 1.813 4.351 0.00 0.00 -0.004 A BRANCH 24 29 ATOM 29 O LIG 1 4.102 7.011 1.195 0.00 0.00 -0.471 OA ATOM 30 C LIG 1 4.830 8.227 1.037 0.00 0.00 +0.253 C ENDBRANCH 24 29 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 2440 REMARK Name = DCSD002707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.019 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.108 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.142 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.021 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.939 -2.260 2.709 0.00 0.00 -0.127 N ATOM 8 H LIG 1 3.889 -2.318 3.705 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.673 -2.703 2.197 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 S LIG 1 1.709 -1.085 4.424 0.00 0.00 +0.095 S ATOM 11 O LIG 1 0.857 0.018 4.842 0.00 0.00 -0.150 OA ATOM 12 O LIG 1 3.061 -1.199 4.949 0.00 0.00 -0.150 OA BRANCH 10 13 ATOM 13 N LIG 1 0.882 -2.554 4.697 0.00 0.00 +0.039 NA ATOM 14 H LIG 1 -0.091 -2.506 5.020 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 1.414 -3.338 5.095 0.00 0.00 +0.000 HD ENDBRANCH 10 13 ENDBRANCH 4 10 TORSDOF 3 ENDMDL MODEL 2441 REMARK Name = DCSD002708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.041 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.145 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.116 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.331 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.265 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.052 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.772 -1.111 4.097 0.00 0.00 +0.084 N ATOM 8 O LIG 1 1.231 -2.086 4.671 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 2.289 -0.163 4.735 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 O LIG 1 3.973 -2.191 -0.049 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 3.952 -2.135 -1.475 0.00 0.00 +0.253 C ENDBRANCH 2 10 BRANCH 5 12 ATOM 12 O LIG 1 -0.301 0.082 2.591 0.00 0.00 -0.280 OA ATOM 13 H LIG 1 -0.923 0.446 1.942 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 2442 REMARK Name = DCSD002709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.125 -0.026 -0.335 0.00 0.00 +0.007 A ATOM 2 C LIG 1 -3.252 0.756 -0.650 0.00 0.00 +0.029 A ATOM 3 S LIG 1 -4.881 0.215 -0.817 0.00 0.00 -0.087 S ATOM 4 C LIG 1 -5.444 1.783 -1.178 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -4.427 2.709 -1.176 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -3.148 2.133 -0.872 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.869 2.732 -0.772 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -0.748 1.958 -0.459 0.00 0.00 +0.058 A ATOM 9 CL LIG 1 0.799 2.704 -0.341 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 -0.877 0.594 -0.243 0.00 0.00 +0.012 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -4.643 4.150 -1.461 0.00 0.00 +0.094 C ATOM 12 BR LIG 1 -3.967 4.578 -3.237 0.00 0.00 -0.076 Br ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 2443 REMARK Name = DCSD002710 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.080 A ATOM 5 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.007 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.007 A ATOM 7 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.035 A ATOM 8 BR LIG 1 4.687 -1.714 -1.368 0.00 0.00 -0.049 Br ATOM 9 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.006 A ATOM 10 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.001 A ATOM 11 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 0.877 -6.122 0.657 0.00 0.00 +0.388 C ATOM 13 O LIG 1 0.156 -6.751 -0.201 0.00 0.00 -0.241 OA ATOM 14 O LIG 1 0.894 -6.420 1.907 0.00 0.00 -0.241 OA ENDBRANCH 4 12 TORSDOF 1 ENDMDL MODEL 2444 REMARK Name = DCSD002711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.468 -3.463 -3.558 0.00 0.00 +0.019 A ATOM 2 C LIG 1 1.326 -2.386 -3.780 0.00 0.00 +0.092 A ATOM 3 C LIG 1 2.706 -2.560 -3.676 0.00 0.00 +0.039 A ATOM 4 C LIG 1 3.228 -3.812 -3.350 0.00 0.00 +0.143 A ATOM 5 C LIG 1 2.370 -4.889 -3.128 0.00 0.00 +0.108 A ATOM 6 C LIG 1 0.990 -4.715 -3.232 0.00 0.00 +0.021 A ENDROOT BRANCH 4 7 ATOM 7 S LIG 1 4.966 -3.991 -3.228 0.00 0.00 +0.095 S ATOM 8 O LIG 1 5.590 -2.952 -4.033 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 5.296 -5.388 -3.460 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 5.209 -3.630 -1.577 0.00 0.00 +0.039 NA ATOM 11 H LIG 1 4.896 -4.319 -0.882 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 5.094 -2.655 -1.275 0.00 0.00 +0.000 HD ENDBRANCH 7 10 ENDBRANCH 4 7 BRANCH 5 13 ATOM 13 N LIG 1 2.874 -6.167 -2.800 0.00 0.00 -0.127 N ATOM 14 H LIG 1 3.859 -6.284 -2.679 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 2.232 -6.907 -2.603 0.00 0.00 +0.000 HD ENDBRANCH 5 13 BRANCH 2 16 ATOM 16 N LIG 1 0.787 -1.094 -4.115 0.00 0.00 -0.101 N ATOM 17 H LIG 1 1.408 -0.529 -4.709 0.00 0.00 +0.000 HD BRANCH 16 18 ATOM 18 S LIG 1 -0.037 -0.225 -2.883 0.00 0.00 +0.071 S ATOM 19 O LIG 1 -0.777 -1.124 -2.017 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 -0.700 0.909 -3.502 0.00 0.00 -0.153 OA BRANCH 18 21 ATOM 21 C LIG 1 1.340 0.414 -1.966 0.00 0.00 +0.151 C ATOM 22 C LIG 1 2.249 1.225 -2.877 0.00 0.00 +0.027 C ATOM 23 C LIG 1 0.849 1.243 -0.788 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 2 16 TORSDOF 6 ENDMDL MODEL 2445 REMARK Name = DCSD002712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 -0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.012 A ATOM 5 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.144 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.147 A ATOM 7 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.148 A ATOM 8 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.034 A ATOM 9 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.003 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 5.243 -4.641 -1.105 0.00 0.00 +0.394 C ATOM 12 O LIG 1 6.184 -4.612 -0.230 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 5.446 -4.944 -2.337 0.00 0.00 -0.240 OA ENDBRANCH 6 11 BRANCH 5 14 ATOM 14 O LIG 1 3.464 -6.608 -0.171 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 4.087 -7.031 1.038 0.00 0.00 +0.253 C ENDBRANCH 5 14 BRANCH 7 16 ATOM 16 O LIG 1 4.273 -2.019 -1.178 0.00 0.00 -0.471 OA ATOM 17 C LIG 1 5.088 -1.377 -0.204 0.00 0.00 +0.253 C ENDBRANCH 7 16 BRANCH 4 18 ATOM 18 C LIG 1 0.849 -6.125 0.667 0.00 0.00 +0.029 C BRANCH 18 19 ATOM 19 C LIG 1 -0.180 -6.541 -0.396 0.00 0.00 +0.005 C BRANCH 19 20 ATOM 20 C LIG 1 -1.085 -7.708 0.040 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -2.057 -8.137 -1.061 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -1.868 -7.317 1.296 0.00 0.00 +0.000 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 4 18 TORSDOF 6 ENDMDL MODEL 2446 REMARK Name = DCSD002713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.027 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.087 A ATOM 3 CL LIG 1 3.095 -0.175 3.726 0.00 0.00 -0.080 Cl ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.149 A ATOM 5 CL LIG 1 0.923 -2.279 4.953 0.00 0.00 -0.060 Cl ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.111 A ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.078 A ATOM 9 CL LIG 1 -0.133 0.243 -0.567 0.00 0.00 -0.081 Cl ENDROOT TORSDOF 0 ENDMDL MODEL 2447 REMARK Name = DCSD002714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.034 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.159 A ATOM 3 F LIG 1 -0.052 0.096 -0.229 0.00 0.00 -0.203 F ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.130 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.224 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.170 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.040 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 1.015 -2.075 4.692 0.00 0.00 -0.107 N ATOM 9 H LIG 1 0.393 -2.756 5.068 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.878 -1.845 5.135 0.00 0.00 +0.000 HD ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 2448 REMARK Name = DCSD002715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.023 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.117 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.156 A ATOM 4 CL LIG 1 0.939 -2.271 4.954 0.00 0.00 -0.060 Cl ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.139 A ATOM 7 CL LIG 1 -2.088 -1.812 0.817 0.00 0.00 -0.061 Cl ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.032 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 2.826 -0.268 3.589 0.00 0.00 -0.126 N ATOM 10 H LIG 1 3.033 -0.707 4.465 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.486 0.346 3.152 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 2449 REMARK Name = DCSD002716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.077 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.312 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.227 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.312 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.077 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.950 -2.266 2.710 0.00 0.00 +0.083 N ATOM 8 O LIG 1 3.875 -3.487 2.980 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 4.935 -1.565 3.041 0.00 0.00 -0.576 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 N LIG 1 1.757 -1.099 4.092 0.00 0.00 -0.115 N ATOM 11 H LIG 1 2.528 -1.486 4.591 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.003 -0.643 4.557 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 5 13 ATOM 13 N LIG 1 -0.350 0.108 2.614 0.00 0.00 +0.083 N ATOM 14 O LIG 1 -0.294 1.320 2.926 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 -1.353 -0.602 2.863 0.00 0.00 -0.576 OA ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 2450 REMARK Name = DCSD002717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.018 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.331 0.902 1.021 0.00 0.00 +0.033 C ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.131 A ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.239 A ATOM 6 F LIG 1 0.962 -2.066 4.624 0.00 0.00 -0.182 F ATOM 7 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.215 NA ATOM 8 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.101 A ENDROOT BRANCH 4 9 ATOM 9 N LIG 1 2.814 -0.294 3.619 0.00 0.00 -0.124 N ATOM 10 H LIG 1 2.996 -0.748 4.494 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.493 0.317 3.207 0.00 0.00 +0.000 HD ENDBRANCH 4 9 TORSDOF 1 ENDMDL MODEL 2451 REMARK Name = DCSD002718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.604 0.361 2.375 0.00 0.00 +0.002 C ATOM 2 C LIG 1 1.611 -0.348 1.604 0.00 0.00 +0.000 C ATOM 3 C LIG 1 1.326 -0.866 0.397 0.00 0.00 +0.001 C ATOM 4 C LIG 1 -0.060 -0.764 -0.153 0.00 0.00 +0.016 C ATOM 5 C LIG 1 -0.695 0.509 0.395 0.00 0.00 +0.081 C ATOM 6 N LIG 1 -1.291 1.268 -0.473 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 -0.985 0.696 -1.679 0.00 0.00 +0.095 C ATOM 8 C LIG 1 -0.240 -0.412 -1.592 0.00 0.00 +0.009 C ATOM 9 C LIG 1 -0.536 0.813 1.831 0.00 0.00 +0.019 C ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 0.267 -1.256 -2.704 0.00 0.00 +0.137 C BRANCH 10 11 ATOM 11 C LIG 1 1.623 -0.780 -3.180 0.00 0.00 +0.322 C ATOM 12 O LIG 1 2.238 0.179 -2.733 0.00 0.00 -0.250 OA BRANCH 11 13 ATOM 13 O LIG 1 2.038 -1.588 -4.202 0.00 0.00 -0.448 OA BRANCH 13 14 ATOM 14 C LIG 1 3.307 -1.255 -4.775 0.00 0.00 +0.209 C ATOM 15 C LIG 1 3.619 -2.236 -5.884 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 8 10 TORSDOF 4 ENDMDL MODEL 2452 REMARK Name = DCSD002719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.083 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.047 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.172 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.172 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.294 0.080 2.602 0.00 0.00 -0.468 OA ATOM 11 C LIG 1 -1.412 -0.764 2.874 0.00 0.00 +0.253 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 1.770 -1.104 4.037 0.00 0.00 -0.472 OA BRANCH 12 13 ATOM 13 C LIG 1 1.782 -2.386 4.662 0.00 0.00 +0.206 C ATOM 14 C LIG 1 1.048 -2.297 5.983 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 4 12 TORSDOF 4 ENDMDL MODEL 2453 REMARK Name = DCSD002720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.079 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.306 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.160 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.054 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.142 A ATOM 6 F LIG 1 -0.272 0.068 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.036 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.009 -2.209 -0.104 0.00 0.00 +0.082 N ATOM 9 O LIG 1 3.941 -3.415 -0.438 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 5.002 -1.494 -0.376 0.00 0.00 -0.576 OA ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 N LIG 1 3.915 -2.248 2.756 0.00 0.00 -0.121 N ATOM 12 H LIG 1 4.710 -2.617 2.278 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.877 -2.205 3.752 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 2454 REMARK Name = DCSD002721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.080 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.008 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.019 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.355 0.111 2.654 0.00 0.00 +0.101 A ATOM 8 N LIG 1 -1.068 -0.720 3.440 0.00 0.00 -0.231 NA ATOM 9 C LIG 1 -2.110 -0.169 4.093 0.00 0.00 +0.157 A ATOM 10 CL LIG 1 -3.009 -1.228 5.090 0.00 0.00 -0.060 Cl ATOM 11 C LIG 1 -2.427 1.165 3.965 0.00 0.00 +0.130 A ATOM 12 N LIG 1 -1.715 1.996 3.179 0.00 0.00 -0.238 NA ATOM 13 C LIG 1 -0.673 1.445 2.526 0.00 0.00 +0.118 A ENDBRANCH 5 7 BRANCH 3 14 ATOM 14 C LIG 1 3.971 -2.281 2.762 0.00 0.00 +0.388 C ATOM 15 O LIG 1 4.954 -2.804 2.116 0.00 0.00 -0.241 OA ATOM 16 O LIG 1 3.908 -2.287 4.048 0.00 0.00 -0.241 OA ENDBRANCH 3 14 TORSDOF 2 ENDMDL MODEL 2455 REMARK Name = DCSD002722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.080 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.000 A ATOM 8 C LIG 1 5.301 -2.251 0.506 0.00 0.00 +0.002 A ATOM 9 C LIG 1 6.379 -2.825 -0.167 0.00 0.00 +0.030 A ATOM 10 C LIG 1 6.197 -3.374 -1.437 0.00 0.00 +0.140 A ATOM 11 F LIG 1 7.232 -3.926 -2.083 0.00 0.00 -0.204 F ATOM 12 C LIG 1 4.936 -3.350 -2.032 0.00 0.00 +0.030 A ATOM 13 C LIG 1 3.857 -2.776 -1.359 0.00 0.00 +0.002 A ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 -0.373 0.122 2.666 0.00 0.00 +0.388 C ATOM 15 O LIG 1 -1.316 0.666 1.977 0.00 0.00 -0.241 OA ATOM 16 O LIG 1 -0.389 0.089 3.953 0.00 0.00 -0.241 OA ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 2456 REMARK Name = DCSD002723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 -0.000 A ATOM 2 C LIG 1 5.213 -1.496 -0.278 0.00 0.00 -0.000 A ATOM 3 C LIG 1 6.292 -2.070 -0.951 0.00 0.00 +0.004 A ATOM 4 C LIG 1 6.196 -3.374 -1.437 0.00 0.00 +0.071 A ATOM 5 C LIG 1 5.023 -4.105 -1.249 0.00 0.00 +0.004 A ATOM 6 C LIG 1 3.945 -3.531 -0.575 0.00 0.00 -0.000 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.617 -2.014 0.292 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.146 -0.674 1.598 0.00 0.00 +0.000 A ATOM 10 C LIG 1 2.068 -0.100 2.271 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.765 -0.483 1.956 0.00 0.00 +0.080 A ATOM 12 C LIG 1 0.539 -1.440 0.966 0.00 0.00 +0.007 A BRANCH 11 13 ATOM 13 C LIG 1 -0.373 0.123 2.666 0.00 0.00 +0.388 C ATOM 14 O LIG 1 -1.567 -0.247 2.354 0.00 0.00 -0.241 OA ATOM 15 O LIG 1 -0.138 1.004 3.575 0.00 0.00 -0.241 OA ENDBRANCH 11 13 ENDBRANCH 1 8 BRANCH 4 16 ATOM 16 C LIG 1 7.349 -3.988 -2.157 0.00 0.00 +0.419 C ATOM 17 F LIG 1 8.474 -4.055 -1.386 0.00 0.00 -0.166 F ATOM 18 F LIG 1 7.716 -3.307 -3.282 0.00 0.00 -0.166 F ATOM 19 F LIG 1 7.115 -5.267 -2.575 0.00 0.00 -0.166 F ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2457 REMARK Name = DCSD002724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 2 C LIG 1 1.799 -2.402 0.912 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.720 -1.828 1.585 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.763 -0.483 1.953 0.00 0.00 +0.080 A ATOM 5 C LIG 1 1.885 0.288 1.649 0.00 0.00 +0.007 A ATOM 6 C LIG 1 2.964 -0.286 0.977 0.00 0.00 +0.000 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 6.153 -3.393 0.003 0.00 0.00 +0.000 A ATOM 8 C LIG 1 5.064 -2.813 0.653 0.00 0.00 -0.000 A ATOM 9 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 -0.004 A ATOM 10 C LIG 1 4.105 -2.220 -1.483 0.00 0.00 -0.022 A ATOM 11 C LIG 1 3.027 -1.600 -2.313 0.00 0.00 +0.031 C ATOM 12 C LIG 1 5.194 -2.800 -2.134 0.00 0.00 -0.004 A ATOM 13 C LIG 1 6.218 -3.387 -1.390 0.00 0.00 -0.000 A ENDBRANCH 1 9 BRANCH 4 14 ATOM 14 C LIG 1 -0.374 0.122 2.664 0.00 0.00 +0.388 C ATOM 15 O LIG 1 -0.309 1.365 2.995 0.00 0.00 -0.241 OA ATOM 16 O LIG 1 -1.399 -0.611 2.933 0.00 0.00 -0.241 OA ENDBRANCH 4 14 TORSDOF 2 ENDMDL MODEL 2458 REMARK Name = DCSD002725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.761 -2.374 0.827 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.630 0.607 0.00 0.00 +0.007 A ATOM 3 C LIG 1 3.002 -0.314 1.061 0.00 0.00 +0.080 A ATOM 4 C LIG 1 1.923 0.259 1.735 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.683 -1.801 1.501 0.00 0.00 +0.000 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.355 0.111 2.654 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -0.131 1.095 3.617 0.00 0.00 +0.037 A ATOM 9 C LIG 1 -1.208 1.669 4.291 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -2.510 1.260 4.002 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -2.734 0.276 3.039 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -1.656 -0.298 2.365 0.00 0.00 +0.000 A BRANCH 9 13 ATOM 13 O LIG 1 -0.990 2.629 5.231 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -2.137 3.174 5.881 0.00 0.00 +0.253 C ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 3 15 ATOM 15 C LIG 1 4.226 0.470 0.829 0.00 0.00 +0.388 C ATOM 16 O LIG 1 5.207 -0.084 0.205 0.00 0.00 -0.241 OA ATOM 17 O LIG 1 4.276 1.683 1.258 0.00 0.00 -0.241 OA ENDBRANCH 3 15 TORSDOF 3 ENDMDL MODEL 2459 REMARK Name = DCSD002726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.595 0.868 -1.262 0.00 0.00 +0.002 C ATOM 2 C LIG 1 1.955 0.771 0.029 0.00 0.00 +0.008 C ATOM 3 C LIG 1 1.037 0.288 1.121 0.00 0.00 +0.099 C ATOM 4 C LIG 1 -0.309 -0.063 0.565 0.00 0.00 +0.107 C ATOM 5 N LIG 1 -1.354 -0.502 1.207 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 -2.300 -0.648 0.201 0.00 0.00 +0.199 C ATOM 7 N LIG 1 -1.936 -0.336 -1.011 0.00 0.00 -0.223 NA ATOM 8 C LIG 1 -0.640 0.061 -0.853 0.00 0.00 +0.101 C ATOM 9 C LIG 1 0.272 0.503 -1.718 0.00 0.00 +0.021 C ENDROOT BRANCH 3 10 ATOM 10 C LIG 1 0.904 1.419 2.115 0.00 0.00 +0.389 C ATOM 11 O LIG 1 1.296 1.146 3.284 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 0.420 2.489 1.652 0.00 0.00 -0.240 OA ENDBRANCH 3 10 TORSDOF 1 ENDMDL MODEL 2460 REMARK Name = DCSD002727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.206 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.176 A ATOM 3 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.047 A ATOM 4 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.086 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.047 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.176 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.288 0.162 -0.198 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -0.227 0.167 -1.485 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -1.272 0.684 0.449 0.00 0.00 -0.240 OA ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 O LIG 1 1.745 -1.094 4.037 0.00 0.00 -0.468 OA ATOM 11 C LIG 1 2.333 0.011 4.721 0.00 0.00 +0.253 C ENDBRANCH 2 10 BRANCH 6 12 ATOM 12 O LIG 1 3.968 -2.188 -0.061 0.00 0.00 -0.468 OA ATOM 13 C LIG 1 5.081 -1.342 -0.344 0.00 0.00 +0.253 C ENDBRANCH 6 12 BRANCH 1 14 ATOM 14 O LIG 1 3.892 -2.232 2.706 0.00 0.00 -0.465 OA BRANCH 14 15 ATOM 15 C LIG 1 3.760 -3.620 3.005 0.00 0.00 +0.232 C BRANCH 15 19 ATOM 16 C LIG 1 7.160 -4.888 5.294 0.00 0.00 +0.000 A ATOM 17 C LIG 1 6.022 -4.407 5.942 0.00 0.00 -0.000 A ATOM 18 C LIG 1 4.917 -3.995 5.198 0.00 0.00 -0.001 A ATOM 19 C LIG 1 4.949 -4.064 3.805 0.00 0.00 +0.021 A ATOM 20 C LIG 1 6.087 -4.545 3.156 0.00 0.00 -0.001 A ATOM 21 C LIG 1 7.192 -4.957 3.901 0.00 0.00 -0.000 A ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 2461 REMARK Name = DCSD002728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.005 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.140 A ATOM 4 CL LIG 1 0.972 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.216 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.171 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.038 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -1.811 -1.670 0.876 0.00 0.00 -0.107 N ATOM 9 H LIG 1 -2.468 -2.281 1.310 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -2.001 -1.224 0.005 0.00 0.00 +0.000 HD ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 2462 REMARK Name = DCSD002729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.032 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.062 A ATOM 3 CL LIG 1 2.493 1.047 0.951 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.171 A ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.101 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 1.012 -2.073 4.693 0.00 0.00 -0.107 N ATOM 9 H LIG 1 0.389 -2.753 5.069 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.874 -1.842 5.138 0.00 0.00 +0.000 HD ENDBRANCH 5 8 TORSDOF 1 ENDMDL MODEL 2463 REMARK Name = DCSD002730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.017 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 -0.167 0.308 -0.719 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.145 A ATOM 7 CL LIG 1 0.941 -2.271 4.952 0.00 0.00 -0.061 Cl ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.104 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 2.870 -0.248 3.603 0.00 0.00 +0.344 C ATOM 10 O LIG 1 2.897 0.293 4.715 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 3.986 -0.572 2.881 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 5.251 -0.253 3.470 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 8 9 TORSDOF 2 ENDMDL MODEL 2464 REMARK Name = DCSD002731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.017 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 -0.168 0.308 -0.719 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.145 A ATOM 7 CL LIG 1 0.940 -2.270 4.953 0.00 0.00 -0.061 Cl ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.109 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 2.883 -0.249 3.616 0.00 0.00 +0.390 C ATOM 10 O LIG 1 3.948 -0.946 3.422 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 2.853 0.763 4.412 0.00 0.00 -0.240 OA ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 2465 REMARK Name = DCSD002732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.029 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.055 A ATOM 3 BR LIG 1 -0.169 0.309 -0.718 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.107 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.224 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.187 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.124 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 0.991 -2.086 4.692 0.00 0.00 -0.106 N ATOM 9 H LIG 1 0.357 -2.765 5.054 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.848 -1.865 5.151 0.00 0.00 +0.000 HD ENDBRANCH 6 8 BRANCH 7 11 ATOM 11 N LIG 1 2.827 -0.269 3.589 0.00 0.00 -0.125 N ATOM 12 H LIG 1 3.033 -0.708 4.465 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.487 0.345 3.152 0.00 0.00 +0.000 HD ENDBRANCH 7 11 TORSDOF 2 ENDMDL MODEL 2466 REMARK Name = DCSD002733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.022 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.077 A ATOM 3 CL LIG 1 -0.133 0.243 -0.567 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.111 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.145 A ATOM 7 CL LIG 1 0.940 -2.270 4.953 0.00 0.00 -0.061 Cl ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.109 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 2.883 -0.249 3.616 0.00 0.00 +0.390 C ATOM 10 O LIG 1 3.948 -0.945 3.422 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 2.853 0.763 4.412 0.00 0.00 -0.240 OA ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 2467 REMARK Name = DCSD002734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.007 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.142 A ATOM 4 CL LIG 1 0.973 -2.248 4.953 0.00 0.00 -0.061 Cl ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.196 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.280 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.063 A ENDROOT BRANCH 6 8 ATOM 8 O LIG 1 -1.783 -1.683 0.931 0.00 0.00 -0.265 OA ATOM 9 H LIG 1 -1.838 -1.224 0.082 0.00 0.00 +0.000 HD ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 2468 REMARK Name = DCSD002735 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.126 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.289 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.206 NA ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.102 A ATOM 5 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.022 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.017 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.843 -0.267 3.604 0.00 0.00 +0.105 C ATOM 8 N LIG 1 3.810 0.022 4.176 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 O LIG 1 0.947 -2.090 4.647 0.00 0.00 -0.265 OA ATOM 10 H LIG 1 0.215 -2.684 4.863 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 2 ENDMDL MODEL 2469 REMARK Name = DCSD002736 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.141 A ATOM 5 CL LIG 1 0.942 -2.271 4.952 0.00 0.00 -0.061 Cl ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.071 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.007 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 2.870 -0.247 3.602 0.00 0.00 +0.236 C ATOM 9 O LIG 1 3.129 0.914 3.927 0.00 0.00 -0.283 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 2470 REMARK Name = DCSD002737 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.004 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.139 A ATOM 4 CL LIG 1 0.973 -2.246 4.954 0.00 0.00 -0.061 Cl ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.227 NA ATOM 6 CA LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.162 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.026 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -1.869 -1.709 0.880 0.00 0.00 +0.405 C ATOM 9 OXT LIG 1 -2.112 -1.195 -0.275 0.00 0.00 -0.239 OA ATOM 10 O LIG 1 -2.664 -2.548 1.447 0.00 0.00 -0.239 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 2471 REMARK Name = DCSD002738 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 -0.169 0.310 -0.717 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.107 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.167 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.038 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 1.014 -2.071 4.693 0.00 0.00 -0.110 N ATOM 9 H LIG 1 0.348 -2.722 5.079 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 N LIG 1 1.987 -1.546 5.504 0.00 0.00 +0.006 NA ATOM 11 H LIG 1 1.537 -1.086 6.295 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.522 -2.319 5.896 0.00 0.00 +0.000 HD ENDBRANCH 8 10 ENDBRANCH 6 8 TORSDOF 2 ENDMDL MODEL 2472 REMARK Name = DCSD002739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.585 -1.236 2.478 0.00 0.00 +0.016 A ATOM 2 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.048 A ATOM 3 C LIG 1 2.709 -0.113 2.724 0.00 0.00 +0.016 A ATOM 4 C LIG 1 2.528 -0.072 4.106 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.375 -0.613 4.675 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.403 -1.195 3.860 0.00 0.00 +0.019 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.305 N ATOM 8 C LIG 1 3.097 -1.444 0.003 0.00 0.00 +0.108 C ATOM 9 C LIG 1 3.427 -0.967 -1.413 0.00 0.00 +0.094 C ATOM 10 N LIG 1 2.257 -1.080 -2.293 0.00 0.00 -0.269 NA ATOM 11 C LIG 1 2.599 -0.674 -3.656 0.00 0.00 +0.090 C ATOM 12 C LIG 1 1.159 -0.257 -1.770 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.754 -0.709 -0.365 0.00 0.00 +0.108 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.192 -0.572 6.072 0.00 0.00 -0.128 N ATOM 15 H LIG 1 1.874 -0.111 6.640 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 0.340 -0.921 6.463 0.00 0.00 +0.000 HD ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 2473 REMARK Name = DCSD002740 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.541 0.078 -0.842 0.00 0.00 +0.034 C ATOM 2 C LIG 1 0.736 -0.687 -0.859 0.00 0.00 +0.157 C ATOM 3 N LIG 1 1.399 -0.378 0.426 0.00 0.00 -0.237 NA ATOM 4 C LIG 1 0.573 0.450 0.994 0.00 0.00 +0.106 C ATOM 5 C LIG 1 -0.655 0.784 0.279 0.00 0.00 +0.055 C ATOM 6 BR LIG 1 -1.954 1.904 0.878 0.00 0.00 -0.047 Br ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.443 -2.150 -0.876 0.00 0.00 +0.359 C ATOM 8 O LIG 1 -0.683 -2.623 -0.950 0.00 0.00 -0.243 OA BRANCH 7 9 ATOM 9 O LIG 1 1.611 -2.850 -0.799 0.00 0.00 -0.440 OA ATOM 10 C LIG 1 1.475 -4.275 -0.805 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 2 7 TORSDOF 2 ENDMDL MODEL 2474 REMARK Name = DCSD002741 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.000 A ATOM 2 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 +0.000 NA ATOM 3 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.000 A ATOM 4 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 +0.000 S ATOM 5 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.042 0.330 -0.215 0.00 0.00 +0.000 C ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.037 -4.597 1.292 0.00 0.00 +0.000 N ATOM 8 H LIG 1 0.448 -5.136 0.522 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.181 -5.119 2.148 0.00 0.00 +0.000 HD ENDBRANCH 3 7 TORSDOF 1 ENDMDL MODEL 2475 REMARK Name = DCSD002742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.563 -0.083 1.522 0.00 0.00 +0.008 C ATOM 2 C LIG 1 1.032 -1.417 1.248 0.00 0.00 +0.035 C ATOM 3 BR LIG 1 1.893 -2.868 2.051 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 0.011 -1.590 0.384 0.00 0.00 +0.008 C ATOM 5 C LIG 1 -0.576 -0.429 -0.234 0.00 0.00 +0.020 C ATOM 6 C LIG 1 -0.428 0.899 0.449 0.00 0.00 +0.082 C ATOM 7 N LIG 1 -0.665 1.889 -0.625 0.00 0.00 -0.239 NA ATOM 8 C LIG 1 -1.101 1.141 -1.600 0.00 0.00 +0.157 C ATOM 9 C LIG 1 -1.106 -0.316 -1.450 0.00 0.00 +0.027 C ATOM 10 C LIG 1 0.903 1.024 1.130 0.00 0.00 +0.020 C ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -1.525 1.750 -2.875 0.00 0.00 +0.359 C ATOM 12 O LIG 1 -0.972 1.528 -3.934 0.00 0.00 -0.243 OA BRANCH 11 13 ATOM 13 O LIG 1 -2.589 2.551 -2.630 0.00 0.00 -0.444 OA BRANCH 13 14 ATOM 14 C LIG 1 -3.119 3.218 -3.780 0.00 0.00 +0.209 C ATOM 15 C LIG 1 -4.295 4.072 -3.355 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 8 11 TORSDOF 3 ENDMDL MODEL 2476 REMARK Name = DCSD002743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.937 -0.943 -0.007 0.00 0.00 +0.002 A ATOM 2 C LIG 1 3.046 -1.301 -0.774 0.00 0.00 +0.020 A ATOM 3 C LIG 1 3.067 -1.006 -2.138 0.00 0.00 +0.107 A ATOM 4 N LIG 1 4.192 -1.331 -2.903 0.00 0.00 -0.173 N ATOM 5 H LIG 1 5.012 -1.707 -2.434 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 4.221 -1.133 -4.264 0.00 0.00 +0.290 C ATOM 7 O LIG 1 5.208 -1.340 -4.966 0.00 0.00 -0.269 OA ATOM 8 C LIG 1 2.885 -0.722 -4.858 0.00 0.00 +0.291 C ATOM 9 O LIG 1 1.985 0.013 -4.051 0.00 0.00 -0.464 OA ATOM 10 C LIG 1 1.990 -0.351 -2.733 0.00 0.00 +0.154 A ATOM 11 C LIG 1 0.888 0.019 -1.962 0.00 0.00 +0.038 A ATOM 12 C LIG 1 0.859 -0.284 -0.601 0.00 0.00 +0.003 A ENDROOT TORSDOF 0 ENDMDL MODEL 2477 REMARK Name = DCSD002744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.117 0.00 0.00 +0.163 A ATOM 2 N LIG 1 2.328 -2.107 4.845 0.00 0.00 -0.213 N ATOM 3 H LIG 1 2.825 -2.908 4.478 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.108 -1.834 6.165 0.00 0.00 +0.161 A ATOM 5 CL LIG 1 2.687 -2.884 7.352 0.00 0.00 -0.060 Cl ATOM 6 CA LIG 1 1.399 -0.656 6.168 0.00 0.00 +0.153 A ATOM 7 N LIG 1 1.182 -0.205 4.890 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 10 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 11 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.036 A ATOM 12 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.003 A ATOM 13 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDBRANCH 1 11 BRANCH 6 14 ATOM 14 C LIG 1 0.922 0.051 7.318 0.00 0.00 +0.256 C ATOM 15 O LIG 1 -0.281 0.296 7.536 0.00 0.00 -0.281 OA ENDBRANCH 6 14 TORSDOF 2 ENDMDL MODEL 2478 REMARK Name = DCSD002745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.045 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.209 A ATOM 3 F LIG 1 3.952 -2.179 -0.052 0.00 0.00 -0.198 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.319 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.107 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.153 A ATOM 7 F LIG 1 -0.268 0.064 2.612 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.110 A ENDROOT BRANCH 4 9 ATOM 9 N LIG 1 3.931 -2.257 2.739 0.00 0.00 +0.083 N ATOM 10 O LIG 1 4.893 -2.768 2.117 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 3.869 -2.263 3.993 0.00 0.00 -0.576 OA ENDBRANCH 4 9 BRANCH 8 12 ATOM 12 C LIG 1 -0.285 0.163 -0.203 0.00 0.00 +0.390 C ATOM 13 O LIG 1 -1.271 0.686 0.440 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 -0.218 0.168 -1.489 0.00 0.00 -0.240 OA ENDBRANCH 8 12 TORSDOF 2 ENDMDL MODEL 2479 REMARK Name = DCSD002746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.120 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.208 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.076 A ATOM 4 BR LIG 1 4.269 -2.449 3.014 0.00 0.00 -0.046 Br ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.210 A ATOM 7 F LIG 1 -0.268 0.063 2.615 0.00 0.00 -0.198 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.320 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 -0.246 0.142 -0.176 0.00 0.00 +0.083 N ATOM 10 O LIG 1 -1.208 0.654 0.447 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 -0.185 0.149 -1.429 0.00 0.00 -0.576 OA ENDBRANCH 8 9 BRANCH 2 12 ATOM 12 O LIG 1 3.961 -2.182 -0.079 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 3.825 -2.075 -1.034 0.00 0.00 +0.000 HD ENDBRANCH 2 12 TORSDOF 2 ENDMDL MODEL 2480 REMARK Name = DCSD002747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.088 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.110 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.138 A ATOM 5 CL LIG 1 0.972 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.032 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.014 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -0.072 0.132 -0.308 0.00 0.00 +0.102 C ATOM 9 N LIG 1 -0.315 0.581 -1.350 0.00 0.00 -0.191 NA ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 2481 REMARK Name = DCSD002748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.020 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 -0.169 0.309 -0.718 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.109 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.206 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.286 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.138 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 2.877 -0.259 3.628 0.00 0.00 +0.392 C ATOM 9 O LIG 1 3.942 -0.959 3.441 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 2.846 0.749 4.430 0.00 0.00 -0.240 OA ENDBRANCH 7 8 BRANCH 6 11 ATOM 11 O LIG 1 0.952 -2.084 4.648 0.00 0.00 -0.265 OA ATOM 12 H LIG 1 1.787 -1.760 5.013 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 2482 REMARK Name = DCSD002749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.149 0.537 0.777 0.00 0.00 +0.098 C ATOM 2 N LIG 1 0.070 -0.145 0.850 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.586 -0.796 1.970 0.00 0.00 +0.132 C ATOM 4 C LIG 1 -0.492 -0.174 -0.589 0.00 0.00 +0.154 C ATOM 5 N LIG 1 0.241 0.467 -1.442 0.00 0.00 -0.227 NA ATOM 6 C LIG 1 1.375 0.989 -0.634 0.00 0.00 +0.119 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.756 -0.879 -0.931 0.00 0.00 +0.245 C BRANCH 7 8 ATOM 8 O LIG 1 -2.840 -0.325 -0.200 0.00 0.00 -0.212 OA ATOM 9 H LIG 1 -3.636 -0.818 -0.459 0.00 0.00 +0.000 HD ENDBRANCH 7 8 ENDBRANCH 4 7 TORSDOF 2 ENDMDL MODEL 2483 REMARK Name = DCSD002750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.744 -7.660 7.458 0.00 0.00 +0.006 A ATOM 2 C LIG 1 0.028 -8.667 6.878 0.00 0.00 +0.080 A ATOM 3 C LIG 1 1.278 -8.364 6.338 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.756 -7.055 6.378 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.985 -6.048 6.958 0.00 0.00 -0.022 A ATOM 6 C LIG 1 -0.265 -6.350 7.498 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.478 -10.048 6.837 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -1.635 -10.301 7.343 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 0.254 -10.960 6.296 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 C LIG 1 1.500 -4.631 6.999 0.00 0.00 +0.026 C BRANCH 10 11 ATOM 11 C LIG 1 1.110 -3.795 5.773 0.00 0.00 +0.005 C BRANCH 11 12 ATOM 12 C LIG 1 1.654 -2.364 5.830 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 1.279 -1.524 4.605 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 1.758 -0.073 4.694 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C LIG 1 1.337 0.726 3.457 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 1.784 2.186 3.564 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 1.414 3.024 2.338 0.00 0.00 +0.000 C ATOM 18 C LIG 1 1.792 4.492 2.470 0.00 0.00 +0.000 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 9 ENDMDL MODEL 2484 REMARK Name = DCSD002751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.362 5.642 -8.262 0.00 0.00 +0.026 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 1.023 5.017 -11.742 0.00 0.00 +0.006 A ATOM 3 C LIG 1 0.250 3.933 -12.158 0.00 0.00 +0.080 A ATOM 4 C LIG 1 -0.723 3.405 -11.310 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -0.923 3.959 -10.046 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -0.149 5.043 -9.630 0.00 0.00 -0.022 A ATOM 7 C LIG 1 0.824 5.572 -10.478 0.00 0.00 -0.004 A BRANCH 3 8 ATOM 8 C LIG 1 0.461 3.349 -13.492 0.00 0.00 +0.388 C ATOM 9 O LIG 1 1.365 3.857 -14.256 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 -0.266 2.349 -13.853 0.00 0.00 -0.241 OA ENDBRANCH 3 8 ENDBRANCH 1 6 BRANCH 1 11 ATOM 11 C LIG 1 0.501 5.004 -7.167 0.00 0.00 +0.005 C BRANCH 11 12 ATOM 12 C LIG 1 0.327 5.680 -5.802 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 1.177 5.042 -4.698 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 0.987 5.700 -3.330 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C LIG 1 1.874 5.042 -2.271 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 1.714 5.723 -0.909 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 2.576 5.041 0.155 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 2.435 5.670 1.544 0.00 0.00 +0.000 C ATOM 19 C LIG 1 3.309 5.012 2.600 0.00 0.00 +0.000 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 10 ENDMDL MODEL 2485 REMARK Name = DCSD002752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.128 A ATOM 4 CL LIG 1 4.189 -2.402 2.845 0.00 0.00 -0.076 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.317 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.159 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.024 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 1.746 -1.095 4.102 0.00 0.00 +0.083 N ATOM 9 O LIG 1 1.193 -2.062 4.671 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 2.253 -0.140 4.733 0.00 0.00 -0.576 OA ENDBRANCH 5 8 BRANCH 6 11 ATOM 11 N LIG 1 -0.342 0.105 2.610 0.00 0.00 -0.122 N ATOM 12 H LIG 1 -0.354 0.134 3.608 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -1.041 0.562 2.064 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 2486 REMARK Name = DCSD002754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.109 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.219 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.190 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.214 NA ATOM 5 CA LIG 1 0.226 0.940 3.197 0.00 0.00 +0.171 A ATOM 6 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.078 A ATOM 7 BR LIG 1 2.059 1.817 1.139 0.00 0.00 -0.046 Br ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 0.999 1.751 4.159 0.00 0.00 +0.406 C ATOM 9 OXT LIG 1 0.656 2.975 4.346 0.00 0.00 -0.239 OA ATOM 10 O LIG 1 1.985 1.201 4.774 0.00 0.00 -0.239 OA ENDBRANCH 5 8 BRANCH 3 11 ATOM 11 S LIG 1 -2.926 -1.358 3.461 0.00 0.00 -0.075 S ATOM 12 C LIG 1 -2.091 -2.402 4.675 0.00 0.00 +0.077 C ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 2487 REMARK Name = DCSD002755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.004 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.138 A ATOM 4 CL LIG 1 0.973 -2.248 4.953 0.00 0.00 -0.061 Cl ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 6 CA LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.124 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.023 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -1.860 -1.725 0.917 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -2.662 -2.525 1.409 0.00 0.00 -0.281 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 2488 REMARK Name = DCSD002756 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.679 -1.272 6.844 0.00 0.00 +0.097 A ATOM 2 C LIG 1 1.725 -2.388 6.024 0.00 0.00 +0.148 A ATOM 3 CL LIG 1 1.739 -3.999 6.637 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 1.764 -2.334 4.674 0.00 0.00 -0.233 NA ATOM 5 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.082 A ATOM 6 C LIG 1 1.710 0.076 4.852 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.671 -0.020 6.239 0.00 0.00 +0.014 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 9 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 10 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.002 A ENDBRANCH 5 8 BRANCH 1 14 ATOM 14 C LIG 1 1.642 -1.362 8.270 0.00 0.00 +0.103 C ATOM 15 N LIG 1 1.612 -1.435 9.428 0.00 0.00 -0.191 NA ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 2489 REMARK Name = DCSD002757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.139 N ATOM 2 H LIG 1 -1.229 -0.595 5.339 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.425 C ATOM 4 O LIG 1 -1.248 -2.304 2.643 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.987 -4.129 5.209 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -3.031 -3.290 4.636 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.116 A ATOM 8 C LIG 1 -2.982 -1.966 6.656 0.00 0.00 +0.211 A ATOM 9 C LIG 1 -3.939 -2.805 7.229 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.441 -3.886 6.505 0.00 0.00 +0.003 A BRANCH 8 11 ATOM 11 O LIG 1 -2.505 -0.915 7.381 0.00 0.00 -0.285 OA ATOM 12 H LIG 1 -2.924 -0.893 8.255 0.00 0.00 +0.000 HD ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 0.560 -0.398 2.071 0.00 0.00 +0.138 C ATOM 15 C LIG 1 1.350 -1.693 1.891 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.500 0.806 2.093 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -0.489 -0.242 0.971 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 2490 REMARK Name = DCSD002758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.023 A ATOM 2 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.090 A ATOM 3 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.216 NA ATOM 4 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.259 A ATOM 5 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.041 S ATOM 6 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.053 A ATOM 7 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.050 A ATOM 8 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.196 A ATOM 9 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.044 A ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 -0.230 -3.957 -5.901 0.00 0.00 +0.027 NA ATOM 11 N LIG 1 0.681 -4.933 -6.222 0.00 0.00 -0.061 N ATOM 12 C LIG 1 1.875 -5.098 -5.370 0.00 0.00 +0.431 C ATOM 13 C LIG 1 0.492 -5.813 -7.395 0.00 0.00 +0.431 C ENDBRANCH 4 10 BRANCH 8 14 ATOM 14 O LIG 1 -0.056 0.119 0.243 0.00 0.00 -0.287 OA ATOM 15 H LIG 1 -0.893 -0.218 0.598 0.00 0.00 +0.000 HD ENDBRANCH 8 14 TORSDOF 2 ENDMDL MODEL 2491 REMARK Name = DCSD002759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.208 -2.424 -1.043 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.377 -1.225 -1.817 0.00 0.00 +0.000 C ATOM 3 C LIG 1 0.774 -0.633 -0.449 0.00 0.00 +0.000 C ATOM 4 C LIG 1 0.784 -2.079 0.088 0.00 0.00 +0.000 C ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 0.298 -4.923 -0.939 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.135 -3.831 -1.691 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -0.503 -4.005 -3.025 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.438 -5.271 -3.607 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -0.005 -6.363 -2.855 0.00 0.00 +0.000 A ATOM 10 F LIG 1 0.059 -7.578 -3.414 0.00 0.00 +0.000 F ATOM 11 C LIG 1 0.363 -6.189 -1.521 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 N LIG 1 -1.605 -2.179 -0.634 0.00 0.00 +0.000 N ATOM 13 H LIG 1 -1.937 -1.264 -0.965 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -2.237 -2.894 -1.016 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -1.704 -2.193 0.389 0.00 0.00 +0.000 HD ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 2492 REMARK Name = DCSD002760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.142 N ATOM 2 H LIG 1 -1.229 -0.595 5.339 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.425 C ATOM 4 O LIG 1 -1.248 -2.304 2.643 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -2.972 -1.954 6.658 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.077 A ATOM 7 C LIG 1 -3.040 -3.294 4.649 0.00 0.00 +0.019 A ATOM 8 C LIG 1 -3.996 -4.124 5.234 0.00 0.00 +0.031 A ATOM 9 C LIG 1 -4.440 -3.869 6.532 0.00 0.00 +0.140 A ATOM 10 F LIG 1 -5.357 -4.667 7.095 0.00 0.00 -0.204 F ATOM 11 C LIG 1 -3.928 -2.784 7.244 0.00 0.00 +0.031 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 0.560 -0.398 2.071 0.00 0.00 +0.138 C ATOM 14 C LIG 1 1.350 -1.693 1.891 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.500 0.806 2.093 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -0.489 -0.242 0.971 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2493 REMARK Name = DCSD002761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.261 -4.129 -2.703 0.00 0.00 +0.023 A ATOM 2 C LIG 1 1.026 -2.788 -2.401 0.00 0.00 +0.120 A ATOM 3 C LIG 1 1.772 -1.791 -3.030 0.00 0.00 +0.163 A ATOM 4 F LIG 1 1.545 -0.500 -2.739 0.00 0.00 -0.203 F ATOM 5 C LIG 1 2.751 -2.135 -3.962 0.00 0.00 +0.113 A ATOM 6 C LIG 1 2.985 -3.476 -4.264 0.00 0.00 +0.147 A ATOM 7 F LIG 1 3.924 -3.820 -5.157 0.00 0.00 -0.204 F ATOM 8 C LIG 1 2.240 -4.473 -3.635 0.00 0.00 +0.031 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 3.528 -1.095 -4.618 0.00 0.00 +0.289 C ATOM 10 O LIG 1 3.352 0.108 -4.357 0.00 0.00 -0.267 OA ATOM 11 N LIG 1 4.492 -1.492 -5.540 0.00 0.00 -0.084 N ATOM 12 H LIG 1 5.067 -0.814 -6.030 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 4.625 -2.480 -5.725 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 2 14 ATOM 14 N LIG 1 0.016 -2.436 -1.440 0.00 0.00 -0.073 N BRANCH 14 15 ATOM 15 S LIG 1 -1.571 -2.179 -2.024 0.00 0.00 +0.074 S ATOM 16 O LIG 1 -1.549 -1.835 -3.433 0.00 0.00 -0.153 OA ATOM 17 O LIG 1 -2.311 -1.362 -1.081 0.00 0.00 -0.153 OA BRANCH 15 18 ATOM 18 C LIG 1 -2.218 -3.830 -1.889 0.00 0.00 +0.174 C ATOM 19 C LIG 1 -3.655 -3.902 -2.353 0.00 0.00 +0.029 C ENDBRANCH 15 18 ENDBRANCH 14 15 BRANCH 14 20 ATOM 20 S LIG 1 0.496 -2.313 0.198 0.00 0.00 +0.074 S ATOM 21 O LIG 1 -0.661 -2.469 1.058 0.00 0.00 -0.153 OA ATOM 22 O LIG 1 1.699 -3.088 0.439 0.00 0.00 -0.153 OA BRANCH 20 23 ATOM 23 C LIG 1 0.949 -0.595 0.255 0.00 0.00 +0.174 C ATOM 24 C LIG 1 1.429 -0.193 1.631 0.00 0.00 +0.029 C ENDBRANCH 20 23 ENDBRANCH 14 20 ENDBRANCH 2 14 TORSDOF 6 ENDMDL MODEL 2494 REMARK Name = DCSD002762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.065 -0.025 2.700 0.00 0.00 -0.003 A ATOM 2 C LIG 1 1.167 -0.479 3.675 0.00 0.00 -0.023 A ATOM 3 C LIG 1 1.618 -0.628 5.106 0.00 0.00 +0.045 C ATOM 4 C LIG 1 0.650 -1.467 5.943 0.00 0.00 +0.094 C ATOM 5 N LIG 1 -0.723 -1.008 5.737 0.00 0.00 -0.213 NA ATOM 6 H LIG 1 -1.344 -1.510 6.372 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -1.145 -1.253 4.353 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -0.170 -0.738 3.324 0.00 0.00 -0.007 A ATOM 9 C LIG 1 -0.578 -0.573 1.994 0.00 0.00 +0.015 A ATOM 10 C LIG 1 0.325 -0.129 1.028 0.00 0.00 +0.089 A ATOM 11 C LIG 1 1.644 0.146 1.381 0.00 0.00 +0.018 A ENDROOT BRANCH 10 12 ATOM 12 N LIG 1 -0.097 0.040 -0.307 0.00 0.00 -0.128 N ATOM 13 H LIG 1 -1.057 -0.116 -0.538 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 0.547 0.403 -0.980 0.00 0.00 +0.000 HD ENDBRANCH 10 12 TORSDOF 1 ENDMDL MODEL 2495 REMARK Name = DCSD002763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.114 -0.395 -2.648 0.00 0.00 -0.267 NA ATOM 2 C LIG 1 -2.742 -1.632 -2.161 0.00 0.00 +0.094 C ATOM 3 C LIG 1 -2.951 -1.575 -0.648 0.00 0.00 +0.114 C ATOM 4 N LIG 1 -1.705 -1.262 0.046 0.00 0.00 -0.243 N ATOM 5 C LIG 1 -0.983 -0.097 -0.470 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -1.336 -1.967 1.194 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -1.940 -2.945 1.631 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.817 -0.181 -1.988 0.00 0.00 +0.094 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -1.950 -0.439 -4.100 0.00 0.00 +0.120 C BRANCH 9 10 ATOM 10 C LIG 1 -3.275 -0.126 -4.772 0.00 0.00 +0.223 C BRANCH 10 11 ATOM 11 O LIG 1 -3.102 -0.136 -6.183 0.00 0.00 -0.474 OA BRANCH 11 16 ATOM 12 C LIG 1 -6.584 -0.603 -7.237 0.00 0.00 +0.078 A ATOM 13 C LIG 1 -6.401 -1.233 -8.468 0.00 0.00 +0.290 A ATOM 14 C LIG 1 -5.113 -1.495 -8.933 0.00 0.00 +0.078 A ATOM 15 C LIG 1 -4.006 -1.127 -8.167 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -4.189 -0.497 -6.936 0.00 0.00 +0.139 A ATOM 17 C LIG 1 -5.478 -0.235 -6.471 0.00 0.00 +0.043 A BRANCH 13 18 ATOM 18 N LIG 1 -7.527 -1.607 -9.248 0.00 0.00 +0.081 N ATOM 19 O LIG 1 -7.341 -2.173 -10.352 0.00 0.00 +0.042 OA ATOM 20 O LIG 1 -8.678 -1.363 -8.811 0.00 0.00 -0.576 OA ENDBRANCH 13 18 ENDBRANCH 11 16 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 6 21 ATOM 21 O LIG 1 -0.218 -1.449 1.794 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 0.226 -2.115 2.982 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -0.887 -2.042 4.026 0.00 0.00 +0.044 C ATOM 24 C LIG 1 1.475 -1.388 3.477 0.00 0.00 +0.044 C ATOM 25 C LIG 1 0.552 -3.567 2.633 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 7 ENDMDL MODEL 2496 REMARK Name = DCSD002764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.800 1.019 1.676 0.00 0.00 +0.126 C ATOM 2 C LIG 1 -0.529 1.621 1.289 0.00 0.00 +0.415 C ATOM 3 N LIG 1 -1.396 1.022 0.518 0.00 0.00 -0.034 NA ATOM 4 C LIG 1 -1.067 -0.343 0.091 0.00 0.00 +0.335 C ATOM 5 N LIG 1 0.356 -0.750 0.150 0.00 0.00 -0.163 N ATOM 6 N LIG 1 0.672 -1.282 -1.056 0.00 0.00 -0.147 N ATOM 7 H LIG 1 1.567 -1.700 -1.271 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.337 -1.141 -1.976 0.00 0.00 +0.067 C ATOM 9 C LIG 1 -0.194 -1.579 -3.383 0.00 0.00 +0.051 C ATOM 10 C LIG 1 -1.395 -0.568 -1.376 0.00 0.00 +0.063 C ATOM 11 C LIG 1 1.174 -0.093 1.035 0.00 0.00 +0.136 C ATOM 12 CL LIG 1 2.731 -0.786 1.257 0.00 0.00 -0.064 Cl ENDROOT BRANCH 2 13 ATOM 13 N LIG 1 -0.815 2.878 1.775 0.00 0.00 +0.216 N ATOM 14 H LIG 1 -1.683 3.285 1.528 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -0.138 3.319 2.349 0.00 0.00 +0.000 HD ENDBRANCH 2 13 TORSDOF 1 ENDMDL MODEL 2497 REMARK Name = DCSD002765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.593 0.235 -0.193 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -0.698 1.008 0.723 0.00 0.00 +0.078 C ATOM 3 C LIG 1 0.671 0.364 0.439 0.00 0.00 +0.134 C ATOM 4 N LIG 1 0.353 -0.895 -0.234 0.00 0.00 -0.180 N ATOM 5 C LIG 1 1.688 0.339 1.603 0.00 0.00 +0.044 C ATOM 6 C LIG 1 2.284 1.643 1.029 0.00 0.00 +0.008 C ATOM 7 C LIG 1 1.653 1.284 -0.334 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -0.979 -0.843 -0.720 0.00 0.00 +0.310 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -7.260 2.268 -0.592 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -6.199 2.231 0.314 0.00 0.00 -0.002 A ATOM 11 C LIG 1 -5.031 1.613 -0.087 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -3.746 1.416 0.641 0.00 0.00 +0.073 C ATOM 13 C LIG 1 -2.964 0.664 -0.441 0.00 0.00 +0.066 C ATOM 14 N LIG 1 -3.629 0.464 -1.549 0.00 0.00 -0.250 NA ATOM 15 C LIG 1 -4.899 1.037 -1.354 0.00 0.00 +0.077 A ATOM 16 C LIG 1 -5.947 1.068 -2.258 0.00 0.00 +0.019 A ATOM 17 C LIG 1 -7.136 1.691 -1.868 0.00 0.00 +0.002 A ENDBRANCH 1 13 BRANCH 4 18 ATOM 18 C LIG 1 1.142 -2.087 -0.269 0.00 0.00 +0.144 A ATOM 19 C LIG 1 2.344 -2.108 -0.977 0.00 0.00 +0.077 A ATOM 20 C LIG 1 3.114 -3.271 -1.010 0.00 0.00 +0.145 A ATOM 21 C LIG 1 2.683 -4.412 -0.334 0.00 0.00 +0.074 A ATOM 22 C LIG 1 1.481 -4.391 0.375 0.00 0.00 +0.145 A ATOM 23 C LIG 1 0.711 -3.229 0.407 0.00 0.00 +0.077 A BRANCH 20 24 ATOM 24 O LIG 1 4.287 -3.291 -1.700 0.00 0.00 -0.471 OA ATOM 25 C LIG 1 4.668 -2.089 -2.367 0.00 0.00 +0.253 C ENDBRANCH 20 24 BRANCH 22 26 ATOM 26 O LIG 1 1.061 -5.505 1.035 0.00 0.00 -0.471 OA ATOM 27 C LIG 1 -0.176 -5.414 1.740 0.00 0.00 +0.253 C ENDBRANCH 22 26 ENDBRANCH 4 18 BRANCH 8 28 ATOM 28 N LIG 1 -1.556 -1.714 -1.604 0.00 0.00 -0.032 N ATOM 29 H LIG 1 -2.537 -1.836 -1.534 0.00 0.00 +0.000 HD ATOM 30 C LIG 1 -0.757 -2.404 -2.577 0.00 0.00 +0.306 C ENDBRANCH 8 28 TORSDOF 5 ENDMDL MODEL 2498 REMARK Name = DCSD002766 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.142 N ATOM 2 H LIG 1 -1.229 -0.595 5.339 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.425 C ATOM 4 O LIG 1 -1.248 -2.304 2.643 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -3.996 -4.124 5.234 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -4.440 -3.869 6.532 0.00 0.00 +0.042 A ATOM 7 C LIG 1 -3.928 -2.784 7.243 0.00 0.00 +0.197 A ATOM 8 C LIG 1 -2.973 -1.954 6.657 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.080 A ATOM 10 C LIG 1 -3.040 -3.294 4.648 0.00 0.00 +0.017 A BRANCH 7 11 ATOM 11 O LIG 1 -4.362 -2.535 8.509 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 -5.022 -3.196 8.775 0.00 0.00 +0.000 HD ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 0.560 -0.398 2.071 0.00 0.00 +0.138 C ATOM 15 C LIG 1 1.350 -1.693 1.891 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.500 0.806 2.093 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -0.489 -0.242 0.971 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 2499 REMARK Name = DCSD002767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.731 -0.770 6.419 0.00 0.00 +0.098 A ATOM 2 N LIG 1 1.503 -0.550 6.942 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 1.417 -0.547 8.291 0.00 0.00 +0.099 A ATOM 4 C LIG 1 2.494 -0.751 9.138 0.00 0.00 +0.022 A ATOM 5 C LIG 1 3.741 -0.974 8.563 0.00 0.00 +0.021 A ATOM 6 C LIG 1 3.870 -0.985 7.179 0.00 0.00 +0.107 A ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 5.131 -1.208 6.595 0.00 0.00 -0.127 N ATOM 8 H LIG 1 5.225 -1.168 5.599 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 5.934 -1.311 7.186 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 1 11 ATOM 10 C LIG 1 1.756 -1.101 4.129 0.00 0.00 +0.002 C ATOM 11 C LIG 1 2.782 -0.766 4.947 0.00 0.00 +0.021 C BRANCH 10 15 ATOM 12 C LIG 1 1.883 -1.036 -0.113 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.655 -1.011 0.549 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.614 -1.032 1.943 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 16 C LIG 1 3.027 -1.104 2.014 0.00 0.00 +0.000 A ATOM 17 C LIG 1 3.069 -1.083 0.620 0.00 0.00 +0.000 A ENDBRANCH 10 15 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 2500 REMARK Name = DCSD002768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.614 -0.244 -0.381 0.00 0.00 -0.178 N ATOM 2 H LIG 1 2.050 -0.889 -0.923 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 12 ATOM 3 C LIG 1 -0.053 0.678 2.043 0.00 0.00 +0.018 A ATOM 4 C LIG 1 0.747 0.999 3.121 0.00 0.00 +0.070 A ATOM 5 N LIG 1 0.345 1.434 4.379 0.00 0.00 -0.179 N ATOM 6 H LIG 1 -0.620 1.569 4.657 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 1.448 1.661 5.210 0.00 0.00 +0.250 C ATOM 8 O LIG 1 1.438 2.046 6.368 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 2.704 1.334 4.395 0.00 0.00 +0.115 C ATOM 10 C LIG 1 2.136 0.921 3.074 0.00 0.00 +0.004 A ATOM 11 C LIG 1 2.780 0.511 1.923 0.00 0.00 +0.014 A ATOM 12 C LIG 1 1.993 0.180 0.815 0.00 0.00 +0.073 A ATOM 13 C LIG 1 0.589 0.262 0.875 0.00 0.00 +0.018 A ENDBRANCH 1 12 BRANCH 1 14 ATOM 14 C LIG 1 3.860 0.054 -0.964 0.00 0.00 +0.242 A ATOM 15 N LIG 1 4.651 0.908 -0.286 0.00 0.00 -0.201 NA ATOM 16 C LIG 1 5.837 1.171 -0.873 0.00 0.00 +0.147 A ATOM 17 CL LIG 1 6.826 2.263 0.013 0.00 0.00 -0.061 Cl ATOM 18 C LIG 1 6.236 0.624 -2.075 0.00 0.00 +0.119 A ATOM 19 C LIG 1 5.334 -0.235 -2.669 0.00 0.00 +0.108 A ATOM 20 N LIG 1 4.133 -0.543 -2.139 0.00 0.00 -0.211 NA BRANCH 18 21 ATOM 21 C LIG 1 7.543 0.917 -2.719 0.00 0.00 +0.422 C ATOM 22 F LIG 1 8.609 0.564 -1.940 0.00 0.00 -0.166 F ATOM 23 F LIG 1 7.731 2.241 -3.010 0.00 0.00 -0.166 F ATOM 24 F LIG 1 7.733 0.266 -3.908 0.00 0.00 -0.166 F ENDBRANCH 18 21 ENDBRANCH 1 14 TORSDOF 3 ENDMDL MODEL 2501 REMARK Name = DCSD002769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.009 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.011 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.567 0.223 2.786 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.011 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.075 -2.243 -0.112 0.00 0.00 +0.193 C BRANCH 8 9 ATOM 9 O LIG 1 5.254 -2.116 0.696 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 5.386 -1.167 0.829 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 3.845 -3.729 -0.435 0.00 0.00 +0.147 C BRANCH 11 12 ATOM 12 N LIG 1 4.989 -4.277 -1.130 0.00 0.00 -0.128 NA ATOM 13 H LIG 1 5.157 -5.266 -1.079 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 5.465 -3.705 -1.804 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 2 8 TORSDOF 4 ENDMDL MODEL 2502 REMARK Name = DCSD002770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.000 A ATOM 3 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 +0.000 NA ATOM 4 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.000 A ATOM 5 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 +0.000 S ATOM 6 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.000 A ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 -0.155 -3.982 -6.017 0.00 0.00 +0.000 NA ATOM 11 H LIG 1 0.137 -3.443 -6.839 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.118 -4.303 -6.158 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.457 -4.798 -5.914 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 8 14 ATOM 14 O LIG 1 -0.055 0.119 0.243 0.00 0.00 +0.000 OA ATOM 15 C LIG 1 -1.260 -0.273 0.897 0.00 0.00 +0.000 C ENDBRANCH 8 14 TORSDOF 2 ENDMDL MODEL 2503 REMARK Name = DCSD002771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.344 -0.846 0.584 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.171 -0.753 1.928 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 0.603 -1.810 2.650 0.00 0.00 +0.143 A ATOM 4 CL LIG 1 0.384 -1.690 4.342 0.00 0.00 -0.061 Cl ATOM 5 C LIG 1 1.175 -2.896 2.052 0.00 0.00 +0.066 A ATOM 6 C LIG 1 1.731 -4.169 2.558 0.00 0.00 +0.026 C ATOM 7 C LIG 1 2.148 -4.776 1.226 0.00 0.00 +0.101 C ATOM 8 N LIG 1 1.901 -4.045 0.178 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 1.298 -2.875 0.675 0.00 0.00 +0.166 A ATOM 10 N LIG 1 0.895 -1.867 -0.108 0.00 0.00 -0.205 NA ENDROOT TORSDOF 0 ENDMDL MODEL 2504 REMARK Name = DCSD002772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.620 -1.042 0.611 0.00 0.00 +0.132 C ATOM 2 N LIG 1 -1.411 0.021 0.955 0.00 0.00 -0.145 NA ATOM 3 N LIG 1 -0.874 1.101 0.570 0.00 0.00 -0.129 NA ATOM 4 C LIG 1 0.424 0.813 -0.117 0.00 0.00 +0.199 C ATOM 5 C LIG 1 0.481 -0.665 -0.030 0.00 0.00 +0.133 C ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 1.562 1.472 0.513 0.00 0.00 -0.105 NA ATOM 7 H LIG 1 2.468 1.073 0.384 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 1.433 2.393 0.875 0.00 0.00 +0.000 HD ENDBRANCH 4 6 BRANCH 5 9 ATOM 9 C LIG 1 1.532 -1.541 -0.503 0.00 0.00 +0.346 C ATOM 10 O LIG 1 1.530 -2.764 -0.365 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 2.498 -0.798 -1.113 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 3.613 -1.527 -1.638 0.00 0.00 +0.209 C ATOM 13 C LIG 1 4.582 -0.554 -2.275 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 5 9 TORSDOF 4 ENDMDL MODEL 2505 REMARK Name = DCSD002773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.833 -1.868 1.249 0.00 0.00 +0.113 A ATOM 2 N LIG 1 -2.001 -1.379 0.265 0.00 0.00 -0.218 N ATOM 3 N LIG 1 -2.677 -1.696 -0.980 0.00 0.00 -0.097 N ATOM 4 H LIG 1 -2.276 -1.444 -1.875 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -3.870 -2.352 -0.740 0.00 0.00 +0.400 A ATOM 6 C LIG 1 -3.997 -2.476 0.650 0.00 0.00 +0.144 A ATOM 7 BR LIG 1 -5.386 -3.267 1.623 0.00 0.00 -0.039 Br ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.676 -0.667 0.424 0.00 0.00 +0.221 C ATOM 9 O LIG 1 0.169 -1.004 -0.685 0.00 0.00 -0.334 OA ATOM 10 C LIG 1 1.474 -0.440 -0.567 0.00 0.00 +0.144 C ATOM 11 C LIG 1 1.406 1.081 -0.534 0.00 0.00 +0.032 C ATOM 12 C LIG 1 0.490 1.556 0.588 0.00 0.00 +0.007 C ATOM 13 C LIG 1 -0.862 0.853 0.509 0.00 0.00 +0.056 C ENDBRANCH 2 8 BRANCH 5 14 ATOM 14 N LIG 1 -4.700 -2.762 -1.790 0.00 0.00 +0.103 N ATOM 15 O LIG 1 -5.785 -3.360 -1.536 0.00 0.00 +0.043 OA ATOM 16 O LIG 1 -4.360 -2.531 -2.986 0.00 0.00 -0.575 OA ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 2506 REMARK Name = DCSD002774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.206 -1.579 5.094 0.00 0.00 +0.229 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.429 -0.685 5.038 0.00 0.00 +0.084 A ATOM 3 N LIG 1 -3.441 -1.093 4.238 0.00 0.00 -0.243 NA ATOM 4 C LIG 1 -4.529 -0.293 4.192 0.00 0.00 +0.135 A ATOM 5 C LIG 1 -4.654 0.890 4.904 0.00 0.00 +0.158 A ATOM 6 C LIG 1 -3.593 1.276 5.715 0.00 0.00 +0.040 A ATOM 7 C LIG 1 -2.456 0.479 5.789 0.00 0.00 +0.019 A BRANCH 5 8 ATOM 8 O LIG 1 -5.774 1.647 4.812 0.00 0.00 -0.470 OA ATOM 9 C LIG 1 -6.815 1.175 3.954 0.00 0.00 +0.253 C ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 -1.548 -2.912 5.629 0.00 0.00 +0.090 C ATOM 11 N LIG 1 -1.814 -3.959 6.053 0.00 0.00 -0.195 NA ENDBRANCH 1 10 BRANCH 1 12 ATOM 12 C LIG 1 -0.515 -1.686 3.743 0.00 0.00 +0.337 C ATOM 13 O LIG 1 -0.334 -2.730 3.128 0.00 0.00 -0.248 OA BRANCH 12 14 ATOM 14 O LIG 1 -0.110 -0.445 3.332 0.00 0.00 -0.455 OA BRANCH 14 15 ATOM 15 C LIG 1 0.575 -0.401 2.080 0.00 0.00 +0.136 C ATOM 16 C LIG 1 1.840 -1.251 2.188 0.00 0.00 +0.044 C ATOM 17 C LIG 1 0.931 1.058 1.801 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -0.355 -0.944 0.996 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 2507 REMARK Name = DCSD002775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.825 -0.842 1.914 0.00 0.00 +0.226 A ATOM 2 O LIG 1 3.179 0.088 2.844 0.00 0.00 -0.422 OA ATOM 3 C LIG 1 3.796 -0.694 3.772 0.00 0.00 +0.245 A ATOM 4 N LIG 1 3.821 -1.967 3.454 0.00 0.00 -0.110 NA ATOM 5 N LIG 1 3.183 -2.064 2.232 0.00 0.00 -0.112 NA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 2.078 -0.493 0.616 0.00 0.00 +0.078 C ATOM 7 C LIG 1 2.667 0.541 -0.299 0.00 0.00 +0.010 C ATOM 8 C LIG 1 2.679 -0.906 -0.695 0.00 0.00 +0.010 C ENDBRANCH 1 6 BRANCH 3 9 ATOM 9 C LIG 1 4.326 -0.015 4.961 0.00 0.00 +0.196 C BRANCH 9 10 ATOM 10 N LIG 1 5.552 0.715 4.703 0.00 0.00 -0.121 NA ATOM 11 H LIG 1 5.632 1.229 3.847 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 6.194 0.856 5.459 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 3 ENDMDL MODEL 2508 REMARK Name = DCSD002777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.307 -1.593 -1.002 0.00 0.00 +0.317 C ATOM 2 O LIG 1 -1.132 -1.383 0.145 0.00 0.00 -0.449 OA ATOM 3 C LIG 1 -0.547 -0.388 1.116 0.00 0.00 +0.209 C ATOM 4 C LIG 1 -0.920 1.204 0.706 0.00 0.00 +0.208 C ATOM 5 C LIG 1 0.480 1.730 -0.041 0.00 0.00 +0.044 C ATOM 6 C LIG 1 1.511 1.001 0.867 0.00 0.00 +0.008 C ATOM 7 C LIG 1 0.799 0.880 -1.442 0.00 0.00 +0.015 C ATOM 8 C LIG 1 0.910 -0.412 0.622 0.00 0.00 +0.054 C ATOM 9 O LIG 1 -0.603 -2.315 -1.940 0.00 0.00 -0.250 OA ATOM 10 C LIG 1 1.001 -0.696 -0.892 0.00 0.00 +0.103 C ENDROOT BRANCH 4 11 ATOM 11 O LIG 1 -1.987 1.230 -0.221 0.00 0.00 -0.448 OA BRANCH 11 12 ATOM 12 C LIG 1 -3.247 1.389 0.307 0.00 0.00 +0.334 C ATOM 13 O LIG 1 -3.496 1.507 1.499 0.00 0.00 -0.249 OA BRANCH 12 14 ATOM 14 C LIG 1 -4.252 1.397 -0.812 0.00 0.00 +0.204 C ATOM 15 CL LIG 1 -5.890 1.573 -0.160 0.00 0.00 -0.101 Cl ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 4 11 TORSDOF 3 ENDMDL MODEL 2509 REMARK Name = DCSD002778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.307 -1.593 -1.002 0.00 0.00 +0.317 C ATOM 2 O LIG 1 -1.132 -1.383 0.145 0.00 0.00 -0.449 OA ATOM 3 C LIG 1 -0.547 -0.388 1.116 0.00 0.00 +0.209 C ATOM 4 C LIG 1 -0.920 1.204 0.706 0.00 0.00 +0.208 C ATOM 5 C LIG 1 0.480 1.730 -0.041 0.00 0.00 +0.044 C ATOM 6 C LIG 1 1.511 1.001 0.867 0.00 0.00 +0.008 C ATOM 7 C LIG 1 0.799 0.880 -1.442 0.00 0.00 +0.015 C ATOM 8 C LIG 1 0.910 -0.412 0.622 0.00 0.00 +0.054 C ATOM 9 O LIG 1 -0.603 -2.315 -1.940 0.00 0.00 -0.250 OA ATOM 10 C LIG 1 1.001 -0.696 -0.892 0.00 0.00 +0.103 C ENDROOT BRANCH 4 11 ATOM 11 O LIG 1 -1.987 1.230 -0.221 0.00 0.00 -0.446 OA BRANCH 11 12 ATOM 12 C LIG 1 -3.244 1.389 0.308 0.00 0.00 +0.362 C ATOM 13 O LIG 1 -3.502 1.507 1.498 0.00 0.00 -0.246 OA BRANCH 12 14 ATOM 14 C LIG 1 -4.263 1.396 -0.801 0.00 0.00 +0.317 C BRANCH 14 15 ATOM 15 O LIG 1 -5.551 1.535 -0.237 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.601 1.560 -1.116 0.00 0.00 +0.338 C ATOM 17 O LIG 1 -6.504 1.471 -2.331 0.00 0.00 -0.245 OA BRANCH 16 18 ATOM 18 C LIG 1 -7.886 1.711 -0.379 0.00 0.00 +0.054 C ATOM 19 C LIG 1 -7.929 2.451 0.923 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -8.979 1.163 -0.930 0.00 0.00 +0.002 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 4 11 TORSDOF 6 ENDMDL MODEL 2510 REMARK Name = DCSD002779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.294 -2.392 -0.767 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.122 -3.237 0.334 0.00 0.00 -0.006 A ATOM 3 C LIG 1 2.853 -4.545 0.431 0.00 0.00 +0.037 C ATOM 4 C LIG 1 3.050 -4.950 1.884 0.00 0.00 +0.092 C ATOM 5 C LIG 1 1.781 -4.841 2.705 0.00 0.00 +0.246 C ATOM 6 O LIG 1 1.550 -5.619 3.631 0.00 0.00 -0.273 OA ATOM 7 N LIG 1 0.973 -3.759 2.413 0.00 0.00 -0.179 N ATOM 8 H LIG 1 0.189 -3.567 3.030 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 1.175 -2.907 1.312 0.00 0.00 +0.075 A ATOM 10 C LIG 1 0.404 -1.749 1.190 0.00 0.00 +0.091 A ATOM 11 C LIG 1 0.593 -0.905 0.095 0.00 0.00 +0.291 A ATOM 12 C LIG 1 1.538 -1.224 -0.880 0.00 0.00 +0.075 A ENDROOT BRANCH 11 13 ATOM 13 N LIG 1 -0.183 0.278 -0.030 0.00 0.00 +0.081 N ATOM 14 O LIG 1 -1.028 0.547 0.857 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 -0.002 1.020 -1.025 0.00 0.00 -0.576 OA ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 2511 REMARK Name = DCSD002780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.252 0.567 -0.099 0.00 0.00 +0.027 A ATOM 2 C LIG 1 0.880 0.273 -0.318 0.00 0.00 +0.076 A ATOM 3 C LIG 1 0.351 -0.103 1.025 0.00 0.00 +0.166 A ATOM 4 N LIG 1 -0.974 -0.449 1.153 0.00 0.00 -0.219 N ATOM 5 H LIG 1 -1.370 -0.710 2.049 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.836 -0.458 0.059 0.00 0.00 +0.122 A ATOM 7 C LIG 1 -1.365 -0.118 -1.167 0.00 0.00 +0.068 A ATOM 8 N LIG 1 1.306 -0.036 1.923 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 0.038 0.259 -1.356 0.00 0.00 +0.201 A ATOM 10 C LIG 1 2.432 0.368 1.216 0.00 0.00 +0.101 A ENDROOT BRANCH 6 11 ATOM 11 S LIG 1 -3.527 -0.893 0.192 0.00 0.00 -0.030 S ATOM 12 H LIG 1 -3.522 -1.134 1.507 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 9 13 ATOM 13 O LIG 1 0.386 0.580 -2.645 0.00 0.00 -0.286 OA ATOM 14 H LIG 1 -0.379 0.500 -3.227 0.00 0.00 +0.000 HD ENDBRANCH 9 13 TORSDOF 2 ENDMDL MODEL 2512 REMARK Name = DCSD002781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.415 -0.775 -0.292 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.312 -0.474 0.823 0.00 0.00 -0.121 NA ATOM 3 H LIG 1 1.933 -0.490 1.744 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 3.292 -0.468 0.646 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.033 -0.215 -1.562 0.00 0.00 +0.335 C ATOM 6 O LIG 1 3.072 0.431 -1.618 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 1.244 -0.543 -2.630 0.00 0.00 -0.448 OA BRANCH 7 8 ATOM 8 C LIG 1 1.701 -0.076 -3.903 0.00 0.00 +0.209 C ATOM 9 C LIG 1 0.724 -0.520 -4.971 0.00 0.00 +0.051 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 0.023 -0.168 -0.067 0.00 0.00 +0.030 C BRANCH 10 11 ATOM 11 C LIG 1 0.051 1.362 0.043 0.00 0.00 +0.002 C BRANCH 11 12 ATOM 12 C LIG 1 -1.343 1.985 0.246 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.216 3.502 0.406 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -2.299 1.667 -0.905 0.00 0.00 +0.000 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 2513 REMARK Name = DCSD002782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.789 4.127 3.760 0.00 0.00 +0.068 A ATOM 2 C LIG 1 3.743 4.969 2.661 0.00 0.00 +0.121 A ATOM 3 N LIG 1 2.803 4.897 1.691 0.00 0.00 -0.221 NA ATOM 4 C LIG 1 1.867 3.933 1.833 0.00 0.00 +0.169 A ATOM 5 C LIG 1 1.825 3.042 2.893 0.00 0.00 +0.057 A ATOM 6 C LIG 1 2.808 3.147 3.871 0.00 0.00 +0.197 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.868 3.830 0.833 0.00 0.00 -0.107 N ATOM 8 H LIG 1 0.916 4.435 0.042 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.198 3.095 0.896 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 S LIG 1 4.980 6.240 2.477 0.00 0.00 -0.030 S ATOM 11 H LIG 1 5.670 5.967 3.594 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 6 12 ATOM 12 O LIG 1 2.826 2.303 4.940 0.00 0.00 -0.287 OA ATOM 13 H LIG 1 3.574 2.514 5.521 0.00 0.00 +0.000 HD ENDBRANCH 6 12 BRANCH 5 14 ATOM 14 C LIG 1 0.753 1.981 3.002 0.00 0.00 +0.094 C BRANCH 14 15 ATOM 15 C LIG 1 1.127 0.650 2.326 0.00 0.00 +0.240 C BRANCH 15 16 ATOM 16 O LIG 1 2.056 -0.037 3.176 0.00 0.00 -0.330 OA BRANCH 16 17 ATOM 17 C LIG 1 2.803 -1.024 2.476 0.00 0.00 +0.145 C ATOM 18 C LIG 1 3.754 -1.698 3.442 0.00 0.00 +0.035 C ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 O LIG 1 -0.039 -0.137 2.069 0.00 0.00 -0.330 OA BRANCH 19 20 ATOM 20 C LIG 1 -0.762 -0.465 3.248 0.00 0.00 +0.145 C ATOM 21 C LIG 1 -1.971 -1.295 2.870 0.00 0.00 +0.035 C ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 9 ENDMDL MODEL 2514 REMARK Name = DCSD002783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.754 0.823 -0.263 0.00 0.00 +0.027 A ATOM 2 C LIG 1 0.561 0.204 0.197 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -0.299 0.085 -1.022 0.00 0.00 +0.165 A ATOM 4 N LIG 1 -1.548 -0.485 -0.909 0.00 0.00 -0.225 N ATOM 5 H LIG 1 -2.166 -0.587 -1.706 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.992 -0.939 0.314 0.00 0.00 +0.104 A ATOM 7 C LIG 1 -1.247 -0.849 1.433 0.00 0.00 +0.063 A ATOM 8 N LIG 1 0.324 0.579 -2.066 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 0.086 -0.251 1.363 0.00 0.00 +0.200 A ATOM 10 C LIG 1 1.550 1.012 -1.577 0.00 0.00 +0.101 A ENDROOT BRANCH 9 11 ATOM 11 O LIG 1 0.767 -0.205 2.555 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 0.232 -0.589 3.260 0.00 0.00 +0.000 HD ENDBRANCH 9 11 TORSDOF 1 ENDMDL MODEL 2515 REMARK Name = DCSD002784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.198 -0.477 -0.177 0.00 0.00 -0.194 N ATOM 2 N LIG 1 -1.121 0.199 -1.335 0.00 0.00 -0.161 NA ATOM 3 C LIG 1 -0.024 0.962 -1.621 0.00 0.00 +0.121 C ATOM 4 C LIG 1 0.985 1.248 -0.790 0.00 0.00 +0.034 C ATOM 5 C LIG 1 1.057 0.726 0.600 0.00 0.00 +0.139 C ATOM 6 C LIG 1 0.066 -0.389 0.802 0.00 0.00 +0.287 C ATOM 7 O LIG 1 0.157 -1.254 1.661 0.00 0.00 -0.265 OA ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 -2.829 -1.435 1.363 0.00 0.00 +0.022 A ATOM 9 C LIG 1 -2.387 -1.222 0.058 0.00 0.00 +0.086 A ATOM 10 C LIG 1 -3.109 -1.740 -1.017 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -4.275 -2.470 -0.787 0.00 0.00 +0.031 A ATOM 12 C LIG 1 -4.718 -2.684 0.519 0.00 0.00 +0.140 A ATOM 13 F LIG 1 -5.837 -3.385 0.740 0.00 0.00 -0.204 F ATOM 14 C LIG 1 -3.995 -2.166 1.594 0.00 0.00 +0.031 A ENDBRANCH 1 9 BRANCH 5 15 ATOM 15 C LIG 1 2.464 0.206 0.802 0.00 0.00 +0.393 C ATOM 16 O LIG 1 3.111 0.773 1.726 0.00 0.00 -0.240 OA ATOM 17 O LIG 1 2.811 -0.726 0.024 0.00 0.00 -0.240 OA ENDBRANCH 5 15 TORSDOF 2 ENDMDL MODEL 2516 REMARK Name = DCSD002786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.000 0.000 0.000 0.00 0.00 +0.336 N ATOM 2 O LIG 1 -0.045 0.635 -1.067 0.00 0.00 +0.097 OA ATOM 3 O LIG 1 0.666 -1.046 0.072 0.00 0.00 +0.097 OA ATOM 4 O LIG 1 -0.621 0.411 0.994 0.00 0.00 -0.531 OA ENDROOT TORSDOF 0 ENDMDL MODEL 2517 REMARK Name = DCSD002787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.423 -3.825 6.477 0.00 0.00 +0.001 A ATOM 2 C LIG 1 -3.185 -3.608 7.060 0.00 0.00 +0.096 A ATOM 3 N LIG 1 -2.227 -2.814 6.531 0.00 0.00 -0.228 NA ATOM 4 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.158 A ATOM 5 C LIG 1 -3.736 -2.360 4.697 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -4.696 -3.185 5.273 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.124 N ATOM 8 H LIG 1 -1.827 -0.933 3.886 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.296 -1.064 5.233 0.00 0.00 +0.426 C ATOM 10 O LIG 1 0.240 -1.464 6.259 0.00 0.00 -0.224 OA BRANCH 9 11 ATOM 11 O LIG 1 0.310 -0.209 4.348 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 1.634 0.209 4.682 0.00 0.00 +0.138 C ATOM 13 C LIG 1 1.588 0.947 6.020 0.00 0.00 +0.044 C ATOM 14 C LIG 1 2.116 1.140 3.572 0.00 0.00 +0.044 C ATOM 15 C LIG 1 2.526 -1.028 4.773 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 16 ATOM 16 C LIG 1 -5.429 -4.712 7.117 0.00 0.00 +0.075 C BRANCH 16 17 ATOM 17 C LIG 1 -5.316 -6.175 6.676 0.00 0.00 +0.210 C BRANCH 17 18 ATOM 18 O LIG 1 -4.042 -6.686 7.044 0.00 0.00 -0.475 OA BRANCH 18 21 ATOM 19 C LIG 1 -4.371 -10.325 6.926 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -4.608 -8.987 7.239 0.00 0.00 +0.037 A ATOM 21 C LIG 1 -3.783 -7.992 6.716 0.00 0.00 +0.145 A ATOM 22 C LIG 1 -2.720 -8.335 5.880 0.00 0.00 +0.069 A ATOM 23 BR LIG 1 -1.578 -7.010 5.151 0.00 0.00 -0.046 Br ATOM 24 C LIG 1 -2.483 -9.673 5.567 0.00 0.00 +0.010 A ATOM 25 C LIG 1 -3.309 -10.668 6.090 0.00 0.00 +0.001 A ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 2518 REMARK Name = DCSD002788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.514 -1.234 0.191 0.00 0.00 +0.041 A ATOM 2 C LIG 1 -1.499 -0.276 0.092 0.00 0.00 +0.157 A ATOM 3 O LIG 1 -1.935 1.014 0.005 0.00 0.00 -0.474 OA ATOM 4 C LIG 1 -1.211 1.928 0.828 0.00 0.00 +0.210 C ATOM 5 C LIG 1 -0.065 2.529 0.035 0.00 0.00 +0.074 C ATOM 6 C LIG 1 1.070 1.572 -0.176 0.00 0.00 -0.010 A ATOM 7 C LIG 1 0.992 0.182 -0.170 0.00 0.00 +0.047 A ATOM 8 S LIG 1 2.551 -0.511 -0.460 0.00 0.00 -0.079 S ATOM 9 C LIG 1 3.303 1.007 -0.594 0.00 0.00 +0.064 A ATOM 10 BR LIG 1 5.154 1.242 -0.939 0.00 0.00 -0.042 Br ATOM 11 C LIG 1 2.407 2.032 -0.426 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -0.173 -0.708 0.033 0.00 0.00 +0.122 A ATOM 13 N LIG 1 0.140 -2.029 0.123 0.00 0.00 -0.230 NA ATOM 14 C LIG 1 -0.866 -2.925 0.244 0.00 0.00 +0.139 A ATOM 15 CL LIG 1 -0.362 -4.561 0.346 0.00 0.00 -0.061 Cl ATOM 16 C LIG 1 -2.200 -2.581 0.276 0.00 0.00 +0.034 A ENDROOT TORSDOF 0 ENDMDL MODEL 2519 REMARK Name = DCSD002789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.430 0.256 -1.054 0.00 0.00 +0.069 C ATOM 2 C LIG 1 0.266 1.143 -1.438 0.00 0.00 +0.174 C ATOM 3 N LIG 1 -0.771 1.330 -0.664 0.00 0.00 -0.208 NA ATOM 4 C LIG 1 -0.706 0.745 0.671 0.00 0.00 +0.168 C ATOM 5 N LIG 1 0.103 -0.480 0.755 0.00 0.00 -0.201 N ATOM 6 N LIG 1 -0.517 -1.519 1.324 0.00 0.00 -0.161 NA ATOM 7 C LIG 1 -1.788 -1.053 1.587 0.00 0.00 +0.124 C ATOM 8 C LIG 1 -2.001 0.213 1.191 0.00 0.00 +0.061 C ATOM 9 C LIG 1 1.255 -0.578 -0.019 0.00 0.00 +0.144 C ATOM 10 CL LIG 1 2.417 -1.807 0.318 0.00 0.00 -0.061 Cl ENDROOT BRANCH 2 11 ATOM 11 N LIG 1 0.313 1.750 -2.672 0.00 0.00 -0.107 N ATOM 12 H LIG 1 -0.445 2.333 -2.933 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 1.102 1.577 -3.245 0.00 0.00 +0.000 HD ENDBRANCH 2 11 TORSDOF 1 ENDMDL MODEL 2520 REMARK Name = DCSD002791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.601 -2.308 6.021 0.00 0.00 +0.222 A ATOM 2 N LIG 1 1.223 -1.499 6.903 0.00 0.00 -0.194 NA ATOM 3 C LIG 1 0.930 -1.737 8.196 0.00 0.00 +0.226 A ATOM 4 CL LIG 1 1.698 -0.736 9.349 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 0.097 -2.679 8.677 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -0.491 -3.451 7.740 0.00 0.00 +0.179 A ATOM 7 C LIG 1 -0.275 -3.310 6.384 0.00 0.00 +0.342 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 -0.928 -4.159 5.454 0.00 0.00 +0.086 N ATOM 9 O LIG 1 -0.373 -5.232 5.113 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 -2.045 -3.814 4.995 0.00 0.00 -0.576 OA ENDBRANCH 7 8 BRANCH 1 11 ATOM 11 N LIG 1 0.862 -2.113 4.672 0.00 0.00 -0.210 N ATOM 12 H LIG 1 0.394 -2.718 4.004 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.140 C BRANCH 13 17 ATOM 14 C LIG 1 1.882 -1.036 -0.113 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.953 -0.251 0.570 0.00 0.00 -0.000 A ATOM 16 C LIG 1 0.911 -0.273 1.964 0.00 0.00 -0.003 A ATOM 17 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.001 A ATOM 18 C LIG 1 2.729 -1.863 1.993 0.00 0.00 -0.003 A ATOM 19 C LIG 1 2.771 -1.842 0.599 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 2521 REMARK Name = DCSD002792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.226 -1.616 -1.302 0.00 0.00 -0.016 C ATOM 2 C LIG 1 0.683 -1.460 0.140 0.00 0.00 +0.015 C ATOM 3 C LIG 1 0.323 -0.132 0.732 0.00 0.00 +0.093 A ATOM 4 N LIG 1 -0.360 0.824 -0.018 0.00 0.00 -0.194 N ATOM 5 N LIG 1 -0.629 2.019 0.669 0.00 0.00 -0.161 NA ATOM 6 C LIG 1 -0.075 1.684 1.802 0.00 0.00 +0.129 A ATOM 7 C LIG 1 -0.699 0.591 -1.227 0.00 0.00 +0.280 C ATOM 8 C LIG 1 0.551 0.356 1.949 0.00 0.00 +0.114 A ATOM 9 C LIG 1 -0.432 -0.644 -1.961 0.00 0.00 +0.058 C ENDROOT BRANCH 7 10 ATOM 10 O LIG 1 -1.357 1.540 -1.915 0.00 0.00 -0.265 OA ATOM 11 H LIG 1 -1.563 1.252 -2.823 0.00 0.00 +0.000 HD ENDBRANCH 7 10 BRANCH 8 12 ATOM 12 C LIG 1 1.216 -0.235 3.088 0.00 0.00 +0.344 C ATOM 13 O LIG 1 1.708 -1.365 3.098 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 1.209 0.648 4.127 0.00 0.00 -0.445 OA BRANCH 14 15 ATOM 15 C LIG 1 1.836 0.206 5.335 0.00 0.00 +0.209 C ATOM 16 C LIG 1 1.735 1.303 6.373 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 8 12 BRANCH 1 17 ATOM 17 C LIG 1 0.553 -2.926 -1.956 0.00 0.00 +0.031 C BRANCH 17 18 ATOM 18 C LIG 1 1.944 -2.948 -2.591 0.00 0.00 +0.031 C BRANCH 18 23 ATOM 19 C LIG 1 1.974 -1.368 -6.045 0.00 0.00 +0.003 A ATOM 20 C LIG 1 2.432 -0.082 -5.758 0.00 0.00 +0.037 A ATOM 21 C LIG 1 2.732 0.274 -4.443 0.00 0.00 +0.138 A ATOM 22 C LIG 1 2.574 -0.656 -3.416 0.00 0.00 +0.033 A ATOM 23 C LIG 1 2.116 -1.942 -3.703 0.00 0.00 -0.019 A ATOM 24 C LIG 1 1.816 -2.298 -5.018 0.00 0.00 -0.004 A BRANCH 21 25 ATOM 25 O LIG 1 3.180 1.528 -4.163 0.00 0.00 -0.471 OA ATOM 26 C LIG 1 3.468 1.825 -2.797 0.00 0.00 +0.253 C ENDBRANCH 21 25 ENDBRANCH 18 23 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 2522 REMARK Name = DCSD002793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.099 0.725 -2.172 0.00 0.00 +0.000 C ATOM 2 O LIG 1 -0.164 1.722 -2.582 0.00 0.00 +0.000 OA ATOM 3 C LIG 1 -0.693 2.948 -2.062 0.00 0.00 +0.000 C ATOM 4 O LIG 1 -1.558 2.663 -0.953 0.00 0.00 +0.000 OA ATOM 5 C LIG 1 -1.482 3.652 -3.158 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.452 3.830 -1.569 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -0.446 -0.588 -1.801 0.00 0.00 +0.000 C ATOM 8 O LIG 1 0.068 -0.415 -0.468 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 -0.599 0.700 0.178 0.00 0.00 +0.000 C ATOM 10 O LIG 1 -1.255 0.260 1.234 0.00 0.00 +0.000 OA ATOM 11 C LIG 1 -1.613 1.239 -0.855 0.00 0.00 +0.000 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.680 -1.024 -2.719 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 O LIG 1 0.167 -1.182 -4.032 0.00 0.00 +0.000 OA BRANCH 13 14 ATOM 14 SI LIG 1 1.191 -1.663 -5.273 0.00 0.00 +0.000 Si ATOM 15 C LIG 1 2.604 -0.442 -5.500 0.00 0.00 +0.000 C ATOM 16 C LIG 1 1.935 -3.346 -4.872 0.00 0.00 +0.000 C BRANCH 14 17 ATOM 17 C LIG 1 0.261 -1.812 -6.902 0.00 0.00 +0.000 C ATOM 18 C LIG 1 1.227 -2.241 -8.028 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -0.372 -0.454 -7.281 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -0.861 -2.866 -6.780 0.00 0.00 +0.000 C ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 7 12 TORSDOF 4 ENDMDL MODEL 2523 REMARK Name = DCSD002795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.477 -3.312 3.136 0.00 0.00 +0.000 C ATOM 2 C LIG 1 2.319 -1.977 3.042 0.00 0.00 +0.000 C ATOM 3 N LIG 1 1.985 -1.303 1.881 0.00 0.00 +0.000 NA ATOM 4 C LIG 1 1.831 -2.083 0.864 0.00 0.00 +0.000 C ATOM 5 N LIG 1 1.460 -1.704 -0.587 0.00 0.00 +0.000 N ATOM 6 C LIG 1 1.421 -2.799 -1.240 0.00 0.00 +0.000 C ATOM 7 C LIG 1 1.730 -3.990 -0.423 0.00 0.00 +0.000 C ATOM 8 C LIG 1 1.970 -3.555 0.817 0.00 0.00 +0.000 C ATOM 9 C LIG 1 2.294 -4.148 1.965 0.00 0.00 +0.000 C ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 1.227 -0.313 -0.987 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 0.023 0.292 -0.240 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 -0.173 1.810 -0.512 0.00 0.00 +0.000 C ATOM 13 C LIG 1 1.035 2.666 -0.127 0.00 0.00 +0.000 C BRANCH 12 14 ATOM 14 C LIG 1 -1.331 2.425 0.305 0.00 0.00 +0.000 C ATOM 15 O LIG 1 -2.257 2.964 -0.363 0.00 0.00 +0.000 OA ATOM 16 O LIG 1 -1.209 2.308 1.558 0.00 0.00 +0.000 OA ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -1.301 -0.470 -0.508 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 -1.673 -0.578 -1.983 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 O LIG 1 -2.913 -1.269 -2.090 0.00 0.00 +0.000 OA ATOM 20 H LIG 1 -3.122 -1.321 -3.036 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 10 11 ENDBRANCH 5 10 BRANCH 7 21 ATOM 21 C LIG 1 1.736 -5.353 -1.001 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C LIG 1 2.754 -5.429 -2.135 0.00 0.00 +0.000 C ATOM 23 O LIG 1 2.276 -5.728 -3.265 0.00 0.00 +0.000 OA ATOM 24 O LIG 1 3.947 -5.184 -1.801 0.00 0.00 +0.000 OA ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 9 ENDMDL MODEL 2524 REMARK Name = DCSD002796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.336 -1.967 1.194 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -1.940 -2.945 1.631 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -1.705 -1.262 0.046 0.00 0.00 -0.243 N ATOM 4 C LIG 1 -2.951 -1.575 -0.648 0.00 0.00 +0.114 C ATOM 5 C LIG 1 -2.742 -1.632 -2.161 0.00 0.00 +0.094 C ATOM 6 N LIG 1 -2.114 -0.395 -2.648 0.00 0.00 -0.269 NA ATOM 7 C LIG 1 -0.817 -0.181 -1.988 0.00 0.00 +0.094 C ATOM 8 C LIG 1 -0.983 -0.097 -0.470 0.00 0.00 +0.114 C ENDROOT BRANCH 1 9 ATOM 9 O LIG 1 -0.218 -1.449 1.794 0.00 0.00 -0.442 OA BRANCH 9 10 ATOM 10 C LIG 1 0.226 -2.115 2.982 0.00 0.00 +0.138 C ATOM 11 C LIG 1 -0.887 -2.042 4.026 0.00 0.00 +0.044 C ATOM 12 C LIG 1 1.475 -1.388 3.477 0.00 0.00 +0.044 C ATOM 13 C LIG 1 0.552 -3.567 2.633 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 6 14 ATOM 14 C LIG 1 -1.950 -0.439 -4.100 0.00 0.00 +0.090 C BRANCH 14 15 ATOM 15 C LIG 1 -3.263 -0.250 -4.842 0.00 0.00 +0.112 C ATOM 16 CL LIG 1 -3.025 -0.316 -6.606 0.00 0.00 -0.112 Cl ENDBRANCH 14 15 ENDBRANCH 6 14 TORSDOF 4 ENDMDL MODEL 2525 REMARK Name = DCSD002797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.089 -0.982 -0.443 0.00 0.00 +0.137 A ATOM 2 N LIG 1 0.557 -1.986 0.304 0.00 0.00 -0.140 NA ATOM 3 N LIG 1 0.534 -3.030 -0.541 0.00 0.00 -0.077 N ATOM 4 H LIG 1 0.851 -3.929 -0.198 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.071 -2.722 -1.786 0.00 0.00 +0.402 A ATOM 6 C LIG 1 -0.230 -1.382 -1.754 0.00 0.00 +0.146 A ATOM 7 BR LIG 1 -0.908 -0.280 -3.095 0.00 0.00 -0.039 Br ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -0.023 -3.684 -2.797 0.00 0.00 +0.103 N ATOM 9 O LIG 1 -0.458 -3.356 -3.939 0.00 0.00 +0.043 OA ATOM 10 O LIG 1 0.327 -4.878 -2.565 0.00 0.00 -0.575 OA ENDBRANCH 5 8 TORSDOF 1 ENDMDL MODEL 2526 REMARK Name = DCSD002798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.423 -3.825 6.477 0.00 0.00 +0.001 A ATOM 2 C LIG 1 -3.185 -3.608 7.060 0.00 0.00 +0.096 A ATOM 3 N LIG 1 -2.227 -2.814 6.531 0.00 0.00 -0.228 NA ATOM 4 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.158 A ATOM 5 C LIG 1 -3.736 -2.360 4.697 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -4.696 -3.185 5.273 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.124 N ATOM 8 H LIG 1 -1.827 -0.933 3.886 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.296 -1.064 5.233 0.00 0.00 +0.426 C ATOM 10 O LIG 1 0.240 -1.464 6.259 0.00 0.00 -0.224 OA BRANCH 9 11 ATOM 11 O LIG 1 0.310 -0.209 4.348 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 1.634 0.209 4.682 0.00 0.00 +0.138 C ATOM 13 C LIG 1 1.588 0.947 6.020 0.00 0.00 +0.044 C ATOM 14 C LIG 1 2.116 1.140 3.572 0.00 0.00 +0.044 C ATOM 15 C LIG 1 2.526 -1.028 4.773 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 16 ATOM 16 C LIG 1 -5.429 -4.712 7.117 0.00 0.00 +0.075 C BRANCH 16 17 ATOM 17 C LIG 1 -5.316 -6.175 6.676 0.00 0.00 +0.210 C BRANCH 17 18 ATOM 18 O LIG 1 -4.042 -6.686 7.044 0.00 0.00 -0.475 OA BRANCH 18 24 ATOM 19 C LIG 1 -3.827 -9.540 4.750 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -2.444 -9.662 4.614 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -1.597 -8.786 5.293 0.00 0.00 +0.038 A ATOM 22 BR LIG 1 0.277 -8.950 5.108 0.00 0.00 -0.049 Br ATOM 23 C LIG 1 -2.132 -7.788 6.108 0.00 0.00 +0.044 A ATOM 24 C LIG 1 -3.515 -7.666 6.244 0.00 0.00 +0.139 A ATOM 25 C LIG 1 -4.363 -8.542 5.565 0.00 0.00 +0.037 A ENDBRANCH 18 24 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 2527 REMARK Name = DCSD002799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.498 -2.993 -1.721 0.00 0.00 +0.033 A ATOM 2 C LIG 1 2.906 -4.251 -1.709 0.00 0.00 +0.030 A ATOM 3 C LIG 1 2.299 -4.692 -2.873 0.00 0.00 +0.137 A ATOM 4 N LIG 1 2.247 -3.976 -4.019 0.00 0.00 -0.239 NA ATOM 5 C LIG 1 2.834 -2.759 -3.993 0.00 0.00 +0.100 A ATOM 6 C LIG 1 3.466 -2.226 -2.881 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.664 -5.998 -2.918 0.00 0.00 +0.283 C ATOM 8 O LIG 1 1.640 -6.726 -1.908 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 1.071 -6.377 -4.129 0.00 0.00 -0.199 N ATOM 10 H LIG 1 1.063 -5.721 -4.903 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 0.381 -7.632 -4.324 0.00 0.00 +0.139 C ENDBRANCH 3 7 BRANCH 1 12 ATOM 12 S LIG 1 4.299 -2.363 -0.253 0.00 0.00 -0.087 S BRANCH 12 14 ATOM 13 C LIG 1 1.807 -1.593 0.644 0.00 0.00 +0.007 A ATOM 14 C LIG 1 2.945 -2.356 0.906 0.00 0.00 +0.029 A ATOM 15 C LIG 1 3.023 -3.113 2.075 0.00 0.00 +0.007 A ATOM 16 C LIG 1 1.963 -3.107 2.982 0.00 0.00 +0.007 A ATOM 17 C LIG 1 0.825 -2.344 2.720 0.00 0.00 +0.035 A ATOM 18 BR LIG 1 -0.611 -2.337 3.947 0.00 0.00 -0.049 Br ATOM 19 C LIG 1 0.747 -1.587 1.551 0.00 0.00 +0.007 A ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 3 ENDMDL MODEL 2528 REMARK Name = DCSD002800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.018 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.077 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.021 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.083 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.062 A ATOM 6 CL LIG 1 -0.587 0.235 2.753 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 3.999 -2.205 -0.066 0.00 0.00 -0.142 N ATOM 9 H LIG 1 4.723 -2.623 0.528 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 4.223 -2.286 -1.438 0.00 0.00 +0.425 C ATOM 11 O LIG 1 3.501 -1.860 -2.332 0.00 0.00 -0.224 OA BRANCH 10 12 ATOM 12 O LIG 1 5.408 -2.933 -1.666 0.00 0.00 -0.429 OA ATOM 13 C LIG 1 5.781 -3.097 -3.039 0.00 0.00 +0.257 C ENDBRANCH 10 12 ENDBRANCH 2 8 BRANCH 4 14 ATOM 14 C LIG 1 1.791 -1.122 4.170 0.00 0.00 +0.419 C ATOM 15 F LIG 1 0.710 -1.789 4.666 0.00 0.00 -0.166 F ATOM 16 F LIG 1 1.761 0.113 4.749 0.00 0.00 -0.166 F ATOM 17 F LIG 1 2.884 -1.742 4.703 0.00 0.00 -0.166 F ENDBRANCH 4 14 TORSDOF 3 ENDMDL MODEL 2529 REMARK Name = DCSD002802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.665 -3.291 -1.012 0.00 0.00 -0.214 N ATOM 2 H LIG 1 2.672 -3.484 -1.104 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 4.548 -4.053 -1.762 0.00 0.00 +0.169 A ATOM 4 N LIG 1 5.867 -3.796 -1.638 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 6.671 -4.569 -2.391 0.00 0.00 +0.225 A ATOM 6 CL LIG 1 8.349 -4.277 -2.264 0.00 0.00 -0.041 Cl ATOM 7 N LIG 1 6.293 -5.549 -3.234 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 4.962 -5.753 -3.310 0.00 0.00 +0.122 A ATOM 9 C LIG 1 4.033 -5.029 -2.591 0.00 0.00 +0.141 A BRANCH 9 10 ATOM 10 N LIG 1 2.662 -5.290 -2.714 0.00 0.00 -0.123 N ATOM 11 H LIG 1 2.001 -4.719 -2.217 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.344 -5.982 -3.369 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 1 3 BRANCH 1 13 ATOM 13 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.140 C BRANCH 13 15 ATOM 14 C LIG 1 2.072 -0.747 -0.059 0.00 0.00 +0.001 A ATOM 15 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 16 C LIG 1 2.691 -1.942 1.948 0.00 0.00 +0.001 A ATOM 17 C LIG 1 1.612 -1.368 2.622 0.00 0.00 +0.037 A ATOM 18 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 19 C LIG 1 0.994 -0.174 0.615 0.00 0.00 +0.037 A BRANCH 18 20 ATOM 20 O LIG 1 -0.288 0.076 2.613 0.00 0.00 -0.471 OA ATOM 21 C LIG 1 -0.465 -0.285 3.982 0.00 0.00 +0.253 C ENDBRANCH 18 20 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 2530 REMARK Name = DCSD002803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.854 -0.785 2.527 0.00 0.00 +0.224 A ATOM 2 N LIG 1 -1.042 -1.930 1.838 0.00 0.00 -0.171 NA ATOM 3 C LIG 1 -0.670 -1.883 0.545 0.00 0.00 +0.322 A ATOM 4 N LIG 1 -0.143 -0.830 -0.107 0.00 0.00 -0.186 NA ATOM 5 C LIG 1 0.019 0.281 0.641 0.00 0.00 +0.182 A ATOM 6 C LIG 1 -0.322 0.363 1.976 0.00 0.00 +0.342 A ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -0.124 1.564 2.703 0.00 0.00 +0.086 N ATOM 8 O LIG 1 0.970 1.746 3.292 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.047 2.414 2.739 0.00 0.00 -0.576 OA ENDBRANCH 6 7 BRANCH 1 10 ATOM 10 N LIG 1 -1.225 -0.771 3.895 0.00 0.00 -0.210 N ATOM 11 H LIG 1 -1.078 0.086 4.389 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 -1.782 -1.907 4.554 0.00 0.00 +0.140 C BRANCH 12 16 ATOM 13 C LIG 1 -2.779 -1.063 8.641 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -3.723 -0.856 7.636 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -3.399 -1.130 6.307 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -2.130 -1.612 5.984 0.00 0.00 -0.001 A ATOM 17 C LIG 1 -1.186 -1.819 6.990 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -1.510 -1.545 8.318 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 3 19 ATOM 19 O LIG 1 -0.849 -3.028 -0.185 0.00 0.00 -0.445 OA BRANCH 19 20 ATOM 20 C LIG 1 -1.406 -4.144 0.498 0.00 0.00 +0.226 C BRANCH 20 21 ATOM 21 C LIG 1 -1.522 -5.315 -0.460 0.00 0.00 +0.120 C BRANCH 21 22 ATOM 22 N LIG 1 -2.061 -6.475 0.248 0.00 0.00 -0.265 NA ATOM 23 C LIG 1 -3.518 -6.364 0.400 0.00 0.00 +0.105 C ATOM 24 C LIG 1 -4.057 -7.590 1.130 0.00 0.00 +0.160 C ATOM 25 O LIG 1 -3.721 -8.781 0.418 0.00 0.00 -0.351 OA ATOM 26 C LIG 1 -2.304 -8.915 0.293 0.00 0.00 +0.160 C ATOM 27 C LIG 1 -1.722 -7.720 -0.457 0.00 0.00 +0.105 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 3 19 TORSDOF 8 ENDMDL MODEL 2531 REMARK Name = DCSD002804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.894 -1.032 0.111 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.921 -1.588 -0.639 0.00 0.00 +0.101 A ATOM 3 N LIG 1 2.991 -1.620 -1.990 0.00 0.00 -0.225 NA ATOM 4 C LIG 1 1.931 -1.040 -2.584 0.00 0.00 +0.162 A ATOM 5 N LIG 1 1.750 -0.936 -3.938 0.00 0.00 -0.225 N ATOM 6 H LIG 1 2.390 -1.283 -4.639 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 0.568 -0.291 -4.196 0.00 0.00 +0.097 A ATOM 8 C LIG 1 -0.019 0.023 -2.989 0.00 0.00 +0.011 A ATOM 9 C LIG 1 0.838 -0.448 -1.959 0.00 0.00 +0.034 A ATOM 10 C LIG 1 0.820 -0.444 -0.555 0.00 0.00 +0.004 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -1.307 0.723 -2.811 0.00 0.00 +0.138 C BRANCH 11 12 ATOM 12 C LIG 1 -2.458 -0.190 -2.410 0.00 0.00 +0.322 C ATOM 13 O LIG 1 -2.345 -1.388 -2.190 0.00 0.00 -0.250 OA BRANCH 12 14 ATOM 14 O LIG 1 -3.617 0.531 -2.337 0.00 0.00 -0.448 OA BRANCH 14 15 ATOM 15 C LIG 1 -4.782 -0.213 -1.966 0.00 0.00 +0.209 C ATOM 16 C LIG 1 -5.973 0.722 -1.930 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 8 11 TORSDOF 4 ENDMDL MODEL 2532 REMARK Name = DCSD002805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.601 -2.308 6.021 0.00 0.00 +0.223 A ATOM 2 N LIG 1 1.224 -1.498 6.901 0.00 0.00 -0.202 NA ATOM 3 C LIG 1 0.933 -1.732 8.194 0.00 0.00 +0.201 A ATOM 4 N LIG 1 0.101 -2.674 8.679 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 -0.489 -3.448 7.744 0.00 0.00 +0.212 A ATOM 6 CL LIG 1 -1.543 -4.636 8.408 0.00 0.00 -0.055 Cl ATOM 7 C LIG 1 -0.275 -3.309 6.388 0.00 0.00 +0.350 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 -0.914 -4.144 5.431 0.00 0.00 +0.086 N ATOM 9 O LIG 1 -0.351 -5.209 5.082 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 -2.023 -3.792 4.963 0.00 0.00 -0.576 OA ENDBRANCH 7 8 BRANCH 1 11 ATOM 11 N LIG 1 0.862 -2.113 4.672 0.00 0.00 -0.210 N ATOM 12 H LIG 1 0.394 -2.718 4.004 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.140 C BRANCH 13 17 ATOM 14 C LIG 1 1.882 -1.036 -0.113 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.953 -0.251 0.570 0.00 0.00 -0.000 A ATOM 16 C LIG 1 0.911 -0.273 1.964 0.00 0.00 -0.003 A ATOM 17 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.001 A ATOM 18 C LIG 1 2.729 -1.863 1.993 0.00 0.00 -0.003 A ATOM 19 C LIG 1 2.771 -1.842 0.599 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 2533 REMARK Name = DCSD002806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.840 -1.575 0.722 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.336 -1.040 0.367 0.00 0.00 +0.017 C ATOM 3 C LIG 1 0.416 0.310 -0.173 0.00 0.00 +0.060 C ATOM 4 N LIG 1 1.774 0.548 -0.433 0.00 0.00 -0.324 N ATOM 5 C LIG 1 2.261 1.805 -0.988 0.00 0.00 +0.131 C ATOM 6 C LIG 1 2.408 -0.523 -0.090 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -0.689 1.058 -0.331 0.00 0.00 +0.024 C ATOM 8 C LIG 1 -1.962 0.475 0.054 0.00 0.00 +0.081 C ATOM 9 C LIG 1 1.549 -1.594 0.437 0.00 0.00 +0.020 C ATOM 10 C LIG 1 -2.048 -0.771 0.555 0.00 0.00 +0.007 C ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.206 1.306 -0.120 0.00 0.00 +0.388 C ATOM 12 O LIG 1 -3.043 2.558 -0.013 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 -4.267 0.655 -0.352 0.00 0.00 -0.241 OA ENDBRANCH 8 11 TORSDOF 1 ENDMDL MODEL 2534 REMARK Name = DCSD002807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.719 -0.065 -1.693 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.166 0.208 -1.467 0.00 0.00 +0.076 C ATOM 3 C LIG 1 2.222 0.381 0.020 0.00 0.00 +0.020 C ATOM 4 C LIG 1 1.014 0.234 0.572 0.00 0.00 +0.017 A ATOM 5 C LIG 1 0.524 0.299 1.912 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.788 0.100 2.127 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -1.691 -0.174 1.027 0.00 0.00 +0.081 A ATOM 8 C LIG 1 -1.323 -0.253 -0.261 0.00 0.00 +0.024 A ATOM 9 C LIG 1 0.108 -0.045 -0.564 0.00 0.00 +0.060 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -3.145 -0.382 1.371 0.00 0.00 +0.388 C ATOM 11 O LIG 1 -3.428 -0.294 2.602 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 -3.905 -0.619 0.388 0.00 0.00 -0.241 OA ENDBRANCH 7 10 BRANCH 1 13 ATOM 13 C LIG 1 0.195 -0.302 -3.045 0.00 0.00 +0.133 C BRANCH 13 17 ATOM 14 C LIG 1 -0.879 3.457 -4.809 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.410 2.952 -4.973 0.00 0.00 -0.000 A ATOM 16 C LIG 1 0.760 1.730 -4.399 0.00 0.00 -0.002 A ATOM 17 C LIG 1 -0.181 1.012 -3.661 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -1.471 1.516 -3.497 0.00 0.00 -0.002 A ATOM 19 C LIG 1 -1.820 2.739 -4.071 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 2535 REMARK Name = DCSD002808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.877 -0.144 2.050 0.00 0.00 +0.000 C ATOM 2 C LIG 1 1.791 -0.300 1.076 0.00 0.00 +0.008 C ATOM 3 C LIG 1 1.485 -0.174 -0.393 0.00 0.00 +0.097 C ATOM 4 C LIG 1 0.034 0.146 -0.621 0.00 0.00 +0.088 C ATOM 5 N LIG 1 -0.553 0.330 -1.777 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -1.876 0.597 -1.445 0.00 0.00 +0.099 C ATOM 7 C LIG 1 -2.154 0.594 -0.131 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -0.913 0.300 0.501 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.508 0.159 1.761 0.00 0.00 +0.002 C ENDROOT BRANCH 3 10 ATOM 10 C LIG 1 2.346 0.950 -0.923 0.00 0.00 +0.389 C ATOM 11 O LIG 1 3.158 0.612 -1.829 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 2.146 2.078 -0.394 0.00 0.00 -0.240 OA ENDBRANCH 3 10 TORSDOF 1 ENDMDL MODEL 2536 REMARK Name = DCSD002809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.078 -1.005 -0.324 0.00 0.00 +0.021 C ATOM 2 C LIG 1 0.729 0.243 -0.015 0.00 0.00 +0.099 A ATOM 3 N LIG 1 1.411 1.428 0.183 0.00 0.00 -0.230 N ATOM 4 N LIG 1 0.543 2.411 0.483 0.00 0.00 -0.064 NA ATOM 5 N LIG 1 -0.795 1.860 0.487 0.00 0.00 -0.129 NA ATOM 6 C LIG 1 2.849 1.585 0.082 0.00 0.00 +0.155 C ATOM 7 C LIG 1 -0.667 0.596 0.195 0.00 0.00 +0.122 A ATOM 8 C LIG 1 -1.779 -0.406 0.078 0.00 0.00 +0.029 C ATOM 9 C LIG 1 -1.234 -1.762 -0.274 0.00 0.00 +0.081 C ATOM 10 C LIG 1 0.068 -2.035 -0.457 0.00 0.00 +0.008 C ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -2.204 -2.914 -0.438 0.00 0.00 +0.388 C ATOM 12 O LIG 1 -3.073 -2.758 -1.340 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 -2.019 -3.885 0.349 0.00 0.00 -0.241 OA ENDBRANCH 9 11 TORSDOF 1 ENDMDL MODEL 2537 REMARK Name = DCSD002810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.208 2.405 -0.401 0.00 0.00 +0.041 C ATOM 2 C LIG 1 -1.068 1.372 -0.755 0.00 0.00 +0.104 C ATOM 3 N LIG 1 -0.694 0.116 -0.488 0.00 0.00 -0.210 N ATOM 4 N LIG 1 -1.431 -1.027 -0.788 0.00 0.00 -0.162 NA ATOM 5 C LIG 1 -0.696 -2.010 -0.367 0.00 0.00 +0.130 C ATOM 6 C LIG 1 0.614 -1.600 0.267 0.00 0.00 +0.136 C ATOM 7 C LIG 1 0.482 -0.133 0.110 0.00 0.00 +0.172 C ATOM 8 N LIG 1 1.381 0.790 0.486 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 0.994 2.058 0.212 0.00 0.00 +0.102 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.626 -1.971 1.724 0.00 0.00 +0.392 C ATOM 11 O LIG 1 1.598 -2.696 2.078 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 -0.332 -1.513 2.405 0.00 0.00 -0.240 OA ENDBRANCH 6 10 TORSDOF 1 ENDMDL MODEL 2538 REMARK Name = DCSD002811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.271 2.338 -0.337 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.521 1.182 -1.073 0.00 0.00 +0.019 C ATOM 3 C LIG 1 0.126 -0.022 -0.527 0.00 0.00 +0.091 C ATOM 4 N LIG 1 -0.486 -0.073 0.669 0.00 0.00 -0.228 N ATOM 5 N LIG 1 -0.832 -1.369 1.064 0.00 0.00 -0.163 NA ATOM 6 C LIG 1 -0.426 -2.128 0.094 0.00 0.00 +0.129 C ATOM 7 C LIG 1 -0.740 1.019 1.400 0.00 0.00 +0.100 C ATOM 8 C LIG 1 0.242 -1.398 -1.046 0.00 0.00 +0.118 C ATOM 9 C LIG 1 -0.361 2.263 0.907 0.00 0.00 +0.021 C ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -0.560 -1.564 -2.307 0.00 0.00 +0.391 C ATOM 11 O LIG 1 0.078 -2.056 -3.280 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 -1.764 -1.194 -2.233 0.00 0.00 -0.240 OA ENDBRANCH 8 10 TORSDOF 1 ENDMDL MODEL 2539 REMARK Name = DCSD002812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.062 -0.927 1.580 0.00 0.00 -0.034 C ATOM 2 C LIG 1 -0.128 -1.174 2.472 0.00 0.00 +0.044 C ATOM 3 C LIG 1 0.127 -0.606 3.869 0.00 0.00 +0.101 C ATOM 4 N LIG 1 1.407 -1.076 4.405 0.00 0.00 -0.245 N ATOM 5 C LIG 1 2.580 -0.814 3.558 0.00 0.00 +0.101 C ATOM 6 C LIG 1 1.470 -1.680 5.664 0.00 0.00 +0.405 C ATOM 7 O LIG 1 0.492 -1.901 6.376 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 2.380 -1.385 2.153 0.00 0.00 +0.044 C ATOM 9 C LIG 1 0.960 -0.328 0.385 0.00 0.00 +0.073 C ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -0.363 0.094 -0.115 0.00 0.00 +0.341 C ATOM 11 O LIG 1 -1.313 -0.644 -0.318 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 -0.318 1.441 -0.302 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.526 2.035 -0.788 0.00 0.00 +0.209 C ATOM 14 C LIG 1 -1.315 3.526 -0.942 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 9 10 BRANCH 6 15 ATOM 15 O LIG 1 2.749 -2.006 6.030 0.00 0.00 -0.442 OA BRANCH 15 16 ATOM 16 C LIG 1 2.899 -2.631 7.310 0.00 0.00 +0.138 C ATOM 17 C LIG 1 2.383 -1.673 8.383 0.00 0.00 +0.044 C ATOM 18 C LIG 1 4.386 -2.914 7.513 0.00 0.00 +0.044 C ATOM 19 C LIG 1 2.099 -3.933 7.312 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 6 15 TORSDOF 5 ENDMDL MODEL 2540 REMARK Name = DCSD002813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.013 0.941 -0.343 0.00 0.00 +0.087 C ATOM 2 C LIG 1 0.649 0.417 0.895 0.00 0.00 +0.009 C ATOM 3 C LIG 1 0.270 1.163 2.162 0.00 0.00 +0.033 C ATOM 4 C LIG 1 -0.002 -0.938 0.815 0.00 0.00 +0.152 C ATOM 5 N LIG 1 -0.795 -1.174 -0.183 0.00 0.00 -0.243 NA ATOM 6 C LIG 1 -0.795 0.003 -0.895 0.00 0.00 +0.066 C ATOM 7 C LIG 1 -1.639 0.081 -2.120 0.00 0.00 +0.052 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 0.247 -1.963 1.854 0.00 0.00 +0.359 C ATOM 9 O LIG 1 -0.634 -2.440 2.536 0.00 0.00 -0.243 OA BRANCH 8 10 ATOM 10 O LIG 1 1.573 -2.228 1.872 0.00 0.00 -0.452 OA BRANCH 10 11 ATOM 11 C LIG 1 1.975 -3.209 2.833 0.00 0.00 +0.137 C ATOM 12 C LIG 1 1.608 -2.703 4.227 0.00 0.00 +0.044 C ATOM 13 C LIG 1 3.487 -3.384 2.707 0.00 0.00 +0.044 C ATOM 14 C LIG 1 1.254 -4.519 2.521 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 15 ATOM 15 C LIG 1 0.185 2.302 -0.820 0.00 0.00 +0.342 C ATOM 16 O LIG 1 -0.663 2.945 -1.428 0.00 0.00 -0.245 OA BRANCH 15 17 ATOM 17 O LIG 1 1.437 2.713 -0.481 0.00 0.00 -0.445 OA BRANCH 17 18 ATOM 18 C LIG 1 1.784 4.042 -0.885 0.00 0.00 +0.209 C ATOM 19 C LIG 1 3.198 4.340 -0.433 0.00 0.00 +0.051 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 6 ENDMDL MODEL 2541 REMARK Name = DCSD002814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.085 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.021 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.020 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 3.997 -2.203 -0.064 0.00 0.00 -0.208 N ATOM 8 N LIG 1 5.000 -2.774 0.595 0.00 0.00 -0.141 NA ATOM 9 C LIG 1 5.770 -3.162 -0.481 0.00 0.00 +0.221 C ATOM 10 N LIG 1 5.401 -2.922 -1.705 0.00 0.00 -0.200 NA ATOM 11 C LIG 1 4.132 -2.231 -1.508 0.00 0.00 +0.202 C ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.128 N ATOM 13 H LIG 1 -0.322 0.116 3.636 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -1.039 0.560 2.110 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 2542 REMARK Name = DCSD002815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.997 -4.123 5.233 0.00 0.00 -0.002 A ATOM 2 C LIG 1 -4.441 -3.868 6.530 0.00 0.00 -0.005 A ATOM 3 C LIG 1 -5.466 -4.773 7.133 0.00 0.00 +0.032 C ATOM 4 C LIG 1 -3.930 -2.784 7.242 0.00 0.00 +0.086 A ATOM 5 C LIG 1 -2.973 -1.954 6.657 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -3.041 -3.293 4.648 0.00 0.00 +0.017 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.142 N ATOM 9 H LIG 1 -1.229 -0.596 5.339 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.425 C ATOM 11 O LIG 1 -1.248 -2.304 2.643 0.00 0.00 -0.224 OA BRANCH 10 12 ATOM 12 O LIG 1 -0.108 -0.446 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 0.560 -0.399 2.072 0.00 0.00 +0.138 C ATOM 14 C LIG 1 1.350 -1.694 1.891 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.501 0.805 2.094 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -0.488 -0.241 0.972 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 6 8 BRANCH 4 17 ATOM 17 N LIG 1 -4.369 -2.510 8.557 0.00 0.00 -0.128 N ATOM 18 H LIG 1 -5.019 -3.133 8.991 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 -3.953 -1.756 9.061 0.00 0.00 +0.000 HD ENDBRANCH 4 17 TORSDOF 4 ENDMDL MODEL 2543 REMARK Name = DCSD002816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.741 1.737 -0.935 0.00 0.00 -0.475 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -1.637 4.634 -3.919 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -1.158 4.930 -2.642 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -1.193 3.958 -1.642 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.706 2.691 -1.918 0.00 0.00 +0.139 A ATOM 6 C LIG 1 -2.185 2.395 -3.195 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -2.151 3.367 -4.195 0.00 0.00 +0.003 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -1.632 0.382 -1.351 0.00 0.00 +0.207 C BRANCH 8 9 ATOM 9 C LIG 1 -0.985 -0.424 -0.231 0.00 0.00 +0.066 C BRANCH 9 10 ATOM 10 C LIG 1 -0.807 -1.894 -0.590 0.00 0.00 +0.093 C BRANCH 10 11 ATOM 11 N LIG 1 -0.214 -2.652 0.478 0.00 0.00 -0.216 NA ATOM 12 H LIG 1 -0.810 -2.616 1.312 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -0.029 -4.056 0.105 0.00 0.00 +0.107 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 2544 REMARK Name = DCSD002817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.988 -0.054 1.911 0.00 0.00 +0.022 A ATOM 2 C LIG 1 2.128 -0.524 2.565 0.00 0.00 +0.104 A ATOM 3 N LIG 1 2.542 -0.415 3.865 0.00 0.00 -0.148 N ATOM 4 H LIG 1 2.069 0.054 4.628 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 3.719 -1.010 4.121 0.00 0.00 -0.146 NA ATOM 6 C LIG 1 4.070 -1.519 2.937 0.00 0.00 +0.124 A ATOM 7 C LIG 1 3.124 -1.253 1.924 0.00 0.00 +0.041 A ATOM 8 C LIG 1 2.994 -1.539 0.555 0.00 0.00 +0.015 A ATOM 9 C LIG 1 1.857 -1.077 -0.120 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 1.674 -1.417 -1.800 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 0.873 -0.347 0.548 0.00 0.00 +0.013 A ENDROOT TORSDOF 0 ENDMDL MODEL 2545 REMARK Name = DCSD002818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.152 0.540 -0.144 0.00 0.00 +0.015 C ATOM 2 C LIG 1 -0.705 1.811 -0.677 0.00 0.00 +0.058 C ATOM 3 CL LIG 1 -1.911 2.983 -1.070 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 0.599 2.084 -0.866 0.00 0.00 +0.013 C ATOM 5 C LIG 1 1.710 1.118 -0.549 0.00 0.00 +0.022 C ATOM 6 C LIG 1 1.165 -0.168 -0.004 0.00 0.00 +0.105 C ATOM 7 N LIG 1 1.862 -1.209 0.367 0.00 0.00 -0.147 NA ATOM 8 N LIG 1 0.922 -2.224 0.828 0.00 0.00 -0.142 NA ATOM 9 C LIG 1 -0.290 -1.744 0.711 0.00 0.00 +0.134 C ATOM 10 I LIG 1 -1.939 -2.792 1.228 0.00 0.00 -0.019 I ATOM 11 C LIG 1 -0.261 -0.397 0.175 0.00 0.00 +0.045 C ENDROOT TORSDOF 0 ENDMDL MODEL 2546 REMARK Name = DCSD002819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.666 1.895 1.185 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -0.804 1.018 0.510 0.00 0.00 +0.068 A ATOM 3 N LIG 1 -1.195 0.437 -0.685 0.00 0.00 -0.207 N ATOM 4 H LIG 1 -2.111 0.656 -1.056 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.321 -0.420 -1.472 0.00 0.00 +0.229 C ATOM 6 O LIG 1 -1.003 -1.649 -1.761 0.00 0.00 -0.333 OA ATOM 7 C LIG 1 -0.246 -2.511 -2.614 0.00 0.00 +0.145 C ATOM 8 C LIG 1 1.057 -2.921 -1.935 0.00 0.00 +0.037 C ATOM 9 C LIG 1 1.872 -1.694 -1.529 0.00 0.00 +0.029 C ATOM 10 C LIG 1 0.994 -0.722 -0.787 0.00 0.00 +0.003 C ATOM 11 C LIG 1 1.353 -0.188 0.390 0.00 0.00 -0.003 C ATOM 12 C LIG 1 0.452 0.738 1.076 0.00 0.00 +0.015 A ATOM 13 C LIG 1 0.830 1.331 2.288 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -0.038 2.203 2.942 0.00 0.00 +0.035 A ATOM 15 BR LIG 1 0.476 3.000 4.576 0.00 0.00 -0.049 Br ATOM 16 C LIG 1 -1.285 2.485 2.391 0.00 0.00 +0.008 A ENDROOT TORSDOF 0 ENDMDL MODEL 2547 REMARK Name = DCSD002820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.008 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.355 0.111 2.654 0.00 0.00 +0.082 A ATOM 8 N LIG 1 -0.031 1.117 3.496 0.00 0.00 -0.239 NA ATOM 9 C LIG 1 -1.056 1.693 4.165 0.00 0.00 +0.115 A ATOM 10 BR LIG 1 -0.632 3.111 5.356 0.00 0.00 -0.028 Br ATOM 11 C LIG 1 -2.381 1.312 4.031 0.00 0.00 +0.026 A ATOM 12 C LIG 1 -2.674 0.272 3.155 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -1.647 -0.345 2.450 0.00 0.00 +0.019 A ENDBRANCH 5 7 BRANCH 3 14 ATOM 14 C LIG 1 3.959 -2.271 2.753 0.00 0.00 +0.341 C ATOM 15 O LIG 1 4.644 -3.217 2.343 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 4.130 -1.675 3.973 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 5.169 -2.197 4.808 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 3 14 TORSDOF 3 ENDMDL MODEL 2548 REMARK Name = DCSD002821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.053 0.678 2.043 0.00 0.00 +0.019 A ATOM 2 C LIG 1 0.747 0.999 3.121 0.00 0.00 +0.070 A ATOM 3 N LIG 1 0.345 1.434 4.379 0.00 0.00 -0.179 N ATOM 4 H LIG 1 -0.623 1.566 4.646 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.448 1.661 5.210 0.00 0.00 +0.250 C ATOM 6 O LIG 1 1.438 2.047 6.368 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 2.704 1.334 4.395 0.00 0.00 +0.115 C ATOM 8 C LIG 1 2.136 0.921 3.074 0.00 0.00 +0.005 A ATOM 9 C LIG 1 2.780 0.511 1.923 0.00 0.00 +0.027 A ATOM 10 C LIG 1 1.993 0.180 0.815 0.00 0.00 +0.140 A ATOM 11 F LIG 1 2.582 -0.222 -0.320 0.00 0.00 -0.204 F ATOM 12 C LIG 1 0.589 0.262 0.875 0.00 0.00 +0.031 A ENDROOT TORSDOF 0 ENDMDL MODEL 2549 REMARK Name = DCSD002823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.120 0.581 3.721 0.00 0.00 -0.003 A ATOM 2 C LIG 1 6.159 -0.346 3.646 0.00 0.00 -0.022 A ATOM 3 C LIG 1 7.496 -0.016 4.218 0.00 0.00 +0.031 C ATOM 4 C LIG 1 5.949 -1.583 3.036 0.00 0.00 -0.003 A ATOM 5 C LIG 1 4.699 -1.892 2.500 0.00 0.00 +0.014 A ATOM 6 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.048 A ATOM 7 C LIG 1 3.869 0.271 3.185 0.00 0.00 +0.014 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.304 N ATOM 9 C LIG 1 1.949 -2.671 2.016 0.00 0.00 +0.110 C ATOM 10 C LIG 1 0.429 -2.737 1.875 0.00 0.00 +0.110 C ATOM 11 N LIG 1 -0.035 -1.963 0.725 0.00 0.00 -0.214 NA ATOM 12 H LIG 1 -1.052 -2.023 0.668 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 0.358 -0.562 0.869 0.00 0.00 +0.110 C ATOM 14 C LIG 1 1.876 -0.417 0.971 0.00 0.00 +0.110 C ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 2550 REMARK Name = DCSD002824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.942 -0.931 0.003 0.00 0.00 +0.042 A ATOM 2 C LIG 1 2.874 -1.553 -0.802 0.00 0.00 +0.191 A ATOM 3 N LIG 1 2.688 -1.750 -2.124 0.00 0.00 -0.129 NA ATOM 4 N LIG 1 1.534 -1.321 -2.702 0.00 0.00 -0.135 NA ATOM 5 C LIG 1 0.604 -0.709 -1.938 0.00 0.00 +0.160 A ATOM 6 CL LIG 1 -0.810 -0.210 -2.766 0.00 0.00 -0.059 Cl ATOM 7 C LIG 1 0.767 -0.494 -0.585 0.00 0.00 +0.036 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.074 -1.999 -0.201 0.00 0.00 -0.105 N ATOM 9 H LIG 1 4.780 -2.408 -0.775 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 4.230 -1.810 0.767 0.00 0.00 +0.000 HD ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 2551 REMARK Name = DCSD002825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.419 -0.029 1.104 0.00 0.00 -0.004 C ATOM 2 C LIG 1 0.841 -1.082 0.217 0.00 0.00 +0.014 C ATOM 3 C LIG 1 -0.561 -1.043 0.733 0.00 0.00 -0.006 C ATOM 4 C LIG 1 -0.791 0.425 0.590 0.00 0.00 +0.030 C ATOM 5 C LIG 1 -0.452 0.521 -0.915 0.00 0.00 +0.088 C ATOM 6 N LIG 1 -1.460 0.766 -1.928 0.00 0.00 -0.133 NA ATOM 7 C LIG 1 0.579 -0.461 -1.110 0.00 0.00 +0.015 C ATOM 8 C LIG 1 0.424 0.902 1.310 0.00 0.00 -0.003 C ENDROOT TORSDOF 0 ENDMDL MODEL 2552 REMARK Name = DCSD002826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.241 1.049 -0.281 0.00 0.00 +0.112 C ATOM 2 N LIG 1 1.260 0.249 -0.373 0.00 0.00 -0.146 NA ATOM 3 N LIG 1 0.843 -1.059 0.007 0.00 0.00 -0.130 NA ATOM 4 C LIG 1 -0.418 -1.024 0.321 0.00 0.00 +0.193 C ATOM 5 C LIG 1 -0.994 0.349 0.181 0.00 0.00 +0.061 C ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -0.298 4.661 -0.902 0.00 0.00 +0.007 A ATOM 7 C LIG 1 1.036 4.678 -1.246 0.00 0.00 +0.035 A ATOM 8 S LIG 1 1.755 3.130 -1.105 0.00 0.00 -0.085 S ATOM 9 C LIG 1 0.281 2.433 -0.582 0.00 0.00 +0.049 A ATOM 10 C LIG 1 -0.735 3.361 -0.517 0.00 0.00 +0.009 A ENDBRANCH 1 9 BRANCH 4 11 ATOM 11 N LIG 1 -1.206 -2.055 0.739 0.00 0.00 -0.105 N ATOM 12 H LIG 1 -0.801 -2.962 0.825 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -2.164 -1.871 0.945 0.00 0.00 +0.000 HD ENDBRANCH 4 11 TORSDOF 2 ENDMDL MODEL 2553 REMARK Name = DCSD002827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.589 1.049 1.794 0.00 0.00 +0.002 A ATOM 2 C LIG 1 0.319 1.353 3.136 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.827 0.772 3.665 0.00 0.00 +0.100 A ATOM 4 N LIG 1 -1.389 0.848 4.923 0.00 0.00 -0.211 N ATOM 5 H LIG 1 -1.012 1.384 5.700 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -2.504 0.112 4.967 0.00 0.00 +0.238 A ATOM 7 N LIG 1 -2.681 -0.444 3.764 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -3.785 -1.317 3.410 0.00 0.00 +0.133 C ATOM 9 C LIG 1 -1.661 -0.062 2.917 0.00 0.00 +0.080 A ATOM 10 C LIG 1 -1.407 -0.373 1.587 0.00 0.00 +0.019 A ATOM 11 C LIG 1 -0.254 0.206 1.038 0.00 0.00 +0.002 A ENDROOT BRANCH 6 12 ATOM 12 N LIG 1 -3.308 -0.037 6.054 0.00 0.00 -0.088 N ATOM 13 H LIG 1 -4.126 -0.655 6.038 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -3.074 0.388 6.958 0.00 0.00 +0.000 HD ENDBRANCH 6 12 TORSDOF 1 ENDMDL MODEL 2554 REMARK Name = DCSD002828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.922 0.262 -0.538 0.00 0.00 +0.225 C ATOM 2 O LIG 1 -0.764 0.008 0.659 0.00 0.00 -0.275 OA ATOM 3 N LIG 1 -0.515 1.448 -1.147 0.00 0.00 -0.277 N ATOM 4 C LIG 1 -0.558 1.718 -2.588 0.00 0.00 +0.112 C ATOM 5 C LIG 1 -1.085 3.124 -2.870 0.00 0.00 +0.110 C ATOM 6 N LIG 1 -0.335 4.135 -2.121 0.00 0.00 -0.214 NA ATOM 7 H LIG 1 -0.727 5.056 -2.313 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.403 3.869 -0.683 0.00 0.00 +0.110 C ATOM 9 C LIG 1 0.145 2.484 -0.353 0.00 0.00 +0.112 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.596 -0.748 -1.419 0.00 0.00 +0.077 C ATOM 11 C LIG 1 -2.628 -1.538 -0.612 0.00 0.00 +0.009 C ATOM 12 C LIG 1 -3.272 -2.642 -1.448 0.00 0.00 +0.001 C ATOM 13 C LIG 1 -2.225 -3.560 -2.070 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -1.200 -2.774 -2.881 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -0.550 -1.671 -2.049 0.00 0.00 +0.009 C ENDBRANCH 1 10 TORSDOF 1 ENDMDL MODEL 2555 REMARK Name = DCSD002829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.940 -1.938 -0.287 0.00 0.00 +0.098 C ATOM 2 C LIG 1 1.268 -3.185 0.539 0.00 0.00 +0.041 C ATOM 3 C LIG 1 1.833 -2.837 1.918 0.00 0.00 +0.090 C ATOM 4 N LIG 1 0.949 -1.929 2.648 0.00 0.00 -0.218 NA ATOM 5 H LIG 1 1.362 -1.716 3.556 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 0.733 -0.685 1.911 0.00 0.00 +0.090 C ATOM 7 C LIG 1 0.114 -0.949 0.538 0.00 0.00 +0.041 C ENDROOT BRANCH 1 10 ATOM 8 C LIG 1 2.188 -0.633 -1.995 0.00 0.00 +0.242 C ATOM 9 O LIG 1 1.258 -0.468 -2.776 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 2.141 -1.313 -0.794 0.00 0.00 -0.207 N ATOM 11 H LIG 1 2.989 -1.377 -0.241 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 3.530 -0.067 -2.320 0.00 0.00 +0.096 C ENDBRANCH 1 10 TORSDOF 1 ENDMDL MODEL 2556 REMARK Name = DCSD002830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.081 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.117 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.108 A ATOM 8 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.002 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -4.852 5.362 -1.847 0.00 0.00 -0.126 N ATOM 12 H LIG 1 -5.850 5.282 -1.913 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -4.404 6.255 -1.939 0.00 0.00 +0.000 HD ENDBRANCH 7 11 TORSDOF 1 ENDMDL MODEL 2557 REMARK Name = DCSD002831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.406 0.970 -4.601 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.023 0.307 -5.751 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.988 -0.709 -5.675 0.00 0.00 -0.000 A ATOM 4 C LIG 1 1.527 -1.059 -4.414 0.00 0.00 -0.003 A ATOM 5 C LIG 1 2.492 -2.076 -4.338 0.00 0.00 -0.005 A ATOM 6 C LIG 1 2.921 -2.739 -5.488 0.00 0.00 -0.003 A ATOM 7 C LIG 1 2.391 -2.394 -6.729 0.00 0.00 -0.000 A ATOM 8 C LIG 1 1.084 -0.382 -3.266 0.00 0.00 -0.000 A ATOM 9 C LIG 1 1.431 -1.387 -6.823 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.124 0.626 -3.361 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 3.103 -2.495 -3.036 0.00 0.00 +0.115 C BRANCH 11 12 ATOM 12 N LIG 1 4.072 -1.544 -2.561 0.00 0.00 -0.212 NA ATOM 13 H LIG 1 4.831 -1.441 -3.243 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 4.654 -1.960 -1.284 0.00 0.00 +0.108 C ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 2 ENDMDL MODEL 2558 REMARK Name = DCSD002832 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.990 -1.746 6.165 0.00 0.00 -0.000 A ATOM 2 C LIG 1 4.443 -2.340 4.987 0.00 0.00 +0.000 A ATOM 3 C LIG 1 4.245 -3.704 4.772 0.00 0.00 +0.034 A ATOM 4 C LIG 1 3.594 -4.474 5.736 0.00 0.00 +0.193 A ATOM 5 C LIG 1 3.140 -3.880 6.914 0.00 0.00 +0.042 A ATOM 6 C LIG 1 3.339 -2.517 7.128 0.00 0.00 +0.003 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 3.392 -5.808 5.542 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 2.929 -6.191 6.303 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 3 9 ATOM 9 C LIG 1 4.737 -4.323 3.506 0.00 0.00 +0.118 C BRANCH 9 10 ATOM 10 N LIG 1 5.933 -5.100 3.706 0.00 0.00 -0.212 NA ATOM 11 H LIG 1 6.682 -4.505 4.074 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 6.394 -5.707 2.458 0.00 0.00 +0.108 C ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 3 ENDMDL MODEL 2559 REMARK Name = DCSD002833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.781 -0.266 3.770 0.00 0.00 +0.003 A ATOM 2 C LIG 1 3.452 0.070 3.509 0.00 0.00 +0.040 A ATOM 3 C LIG 1 3.050 1.405 3.564 0.00 0.00 +0.172 A ATOM 4 O LIG 1 1.728 1.669 3.319 0.00 0.00 -0.468 OA ATOM 5 C LIG 1 1.363 2.988 3.737 0.00 0.00 +0.258 C ATOM 6 C LIG 1 2.399 3.988 3.262 0.00 0.00 +0.284 C ATOM 7 O LIG 1 3.658 3.737 3.885 0.00 0.00 -0.463 OA ATOM 8 C LIG 1 3.983 2.405 3.849 0.00 0.00 +0.173 A ATOM 9 C LIG 1 5.309 2.067 4.123 0.00 0.00 +0.040 A ATOM 10 C LIG 1 5.706 0.731 4.082 0.00 0.00 +0.003 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.038 5.375 3.679 0.00 0.00 +0.270 C ATOM 12 O LIG 1 2.375 5.777 4.795 0.00 0.00 -0.271 OA ATOM 13 N LIG 1 1.322 6.137 2.756 0.00 0.00 -0.274 N ATOM 14 C LIG 1 1.033 5.741 1.373 0.00 0.00 +0.112 C ATOM 15 C LIG 1 -0.412 6.063 0.999 0.00 0.00 +0.110 C ATOM 16 N LIG 1 -0.735 7.465 1.271 0.00 0.00 -0.214 NA ATOM 17 H LIG 1 -1.711 7.638 1.033 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 -0.518 7.780 2.684 0.00 0.00 +0.110 C ATOM 19 C LIG 1 0.926 7.504 3.093 0.00 0.00 +0.112 C ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 2560 REMARK Name = DCSD002834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.319 -2.525 2.518 0.00 0.00 -0.000 A ATOM 2 C LIG 1 5.603 -1.264 3.042 0.00 0.00 -0.001 A ATOM 3 C LIG 1 5.157 -0.118 2.381 0.00 0.00 +0.012 A ATOM 4 C LIG 1 5.472 1.223 2.958 0.00 0.00 +0.034 C ATOM 5 C LIG 1 4.428 -0.235 1.198 0.00 0.00 +0.131 A ATOM 6 C LIG 1 4.144 -1.496 0.675 0.00 0.00 +0.012 A ATOM 7 C LIG 1 3.364 -1.642 -0.590 0.00 0.00 +0.034 C ATOM 8 C LIG 1 4.590 -2.641 1.335 0.00 0.00 -0.001 A ENDROOT BRANCH 5 9 ATOM 9 O LIG 1 3.991 0.890 0.549 0.00 0.00 -0.474 OA BRANCH 9 10 ATOM 10 C LIG 1 2.707 1.382 0.914 0.00 0.00 +0.224 C BRANCH 10 11 ATOM 11 C LIG 1 2.388 2.625 0.088 0.00 0.00 +0.135 C ATOM 12 C LIG 1 3.436 3.711 0.298 0.00 0.00 +0.025 C BRANCH 11 13 ATOM 13 N LIG 1 1.091 3.147 0.472 0.00 0.00 -0.129 NA ATOM 14 H LIG 1 0.889 4.111 0.290 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.367 2.499 0.717 0.00 0.00 +0.000 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 4 ENDMDL MODEL 2561 REMARK Name = DCSD002835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.869 0.271 3.185 0.00 0.00 +0.017 A ATOM 2 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.048 A ATOM 3 C LIG 1 4.700 -1.891 2.498 0.00 0.00 +0.017 A ATOM 4 C LIG 1 5.950 -1.580 3.033 0.00 0.00 +0.031 A ATOM 5 C LIG 1 6.160 -0.344 3.643 0.00 0.00 +0.140 A ATOM 6 F LIG 1 7.361 -0.045 4.156 0.00 0.00 -0.204 F ATOM 7 C LIG 1 5.120 0.582 3.719 0.00 0.00 +0.031 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.304 N ATOM 9 C LIG 1 1.949 -2.671 2.016 0.00 0.00 +0.110 C ATOM 10 C LIG 1 0.429 -2.737 1.875 0.00 0.00 +0.110 C ATOM 11 N LIG 1 -0.035 -1.963 0.725 0.00 0.00 -0.214 NA ATOM 12 H LIG 1 -1.052 -2.023 0.668 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 0.358 -0.562 0.869 0.00 0.00 +0.110 C ATOM 14 C LIG 1 1.876 -0.417 0.971 0.00 0.00 +0.110 C ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 2562 REMARK Name = DCSD002836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.277 -1.134 -0.895 0.00 0.00 +0.054 A ATOM 2 C LIG 1 3.983 -0.982 -0.274 0.00 0.00 +0.168 A ATOM 3 N LIG 1 3.319 0.090 -0.830 0.00 0.00 -0.237 N ATOM 4 N LIG 1 4.235 0.615 -1.826 0.00 0.00 -0.172 N ATOM 5 H LIG 1 3.994 1.417 -2.394 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 5.404 -0.123 -1.858 0.00 0.00 +0.082 A ATOM 7 C LIG 1 6.500 0.201 -2.786 0.00 0.00 +0.054 C ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 3.540 -1.780 0.688 0.00 0.00 -0.107 N ATOM 9 H LIG 1 2.586 -1.700 1.104 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 4.074 -2.607 1.037 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 C LIG 1 1.992 0.660 -0.554 0.00 0.00 +0.107 C ATOM 12 C LIG 1 2.099 2.094 -0.042 0.00 0.00 +0.026 C ATOM 13 C LIG 1 1.081 0.565 -1.775 0.00 0.00 +0.026 C ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 2563 REMARK Name = DCSD002837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.003 A ATOM 2 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.090 A ATOM 4 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.083 A ATOM 6 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.099 A ATOM 8 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 0.142 4.446 -0.976 0.00 0.00 -0.128 N ATOM 12 H LIG 1 -0.358 5.284 -1.181 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 1.123 4.450 -0.796 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 2564 REMARK Name = DCSD002838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.019 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.022 A ATOM 6 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.031 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.046 -2.228 -0.093 0.00 0.00 +0.107 C ATOM 9 N LIG 1 4.740 -3.238 0.336 0.00 0.00 -0.148 NA ATOM 10 N LIG 1 5.768 -3.515 -0.612 0.00 0.00 -0.146 NA ATOM 11 C LIG 1 5.655 -2.671 -1.582 0.00 0.00 +0.127 C ATOM 12 C LIG 1 4.519 -1.722 -1.421 0.00 0.00 +0.083 C BRANCH 12 13 ATOM 13 C LIG 1 4.936 -0.294 -1.435 0.00 0.00 +0.237 C ATOM 14 O LIG 1 6.092 0.071 -1.625 0.00 0.00 -0.283 OA ENDBRANCH 12 13 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 2565 REMARK Name = DCSD002839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.195 -1.140 -2.360 0.00 0.00 +0.024 A ATOM 2 C LIG 1 1.359 -2.086 -2.970 0.00 0.00 +0.119 A ATOM 3 N LIG 1 1.573 -2.946 -4.019 0.00 0.00 -0.212 NA ATOM 4 C LIG 1 0.426 -3.580 -4.130 0.00 0.00 +0.206 A ATOM 5 O LIG 1 -0.538 -3.213 -3.241 0.00 0.00 -0.438 OA ATOM 6 C LIG 1 0.052 -4.631 -5.089 0.00 0.00 +0.095 C ATOM 7 C LIG 1 0.067 -2.247 -2.491 0.00 0.00 +0.166 A ATOM 8 C LIG 1 -0.479 -1.532 -1.432 0.00 0.00 +0.057 A ATOM 9 C LIG 1 0.368 -0.592 -0.834 0.00 0.00 +0.092 A ATOM 10 C LIG 1 1.679 -0.399 -1.287 0.00 0.00 +0.020 A ENDROOT BRANCH 9 11 ATOM 11 N LIG 1 -0.111 0.178 0.251 0.00 0.00 -0.128 N ATOM 12 H LIG 1 -1.030 0.003 0.599 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.510 0.813 0.705 0.00 0.00 +0.000 HD ENDBRANCH 9 11 TORSDOF 1 ENDMDL MODEL 2566 REMARK Name = DCSD002840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.539 -2.160 2.066 0.00 0.00 +0.019 A ATOM 2 C LIG 1 5.969 -0.983 2.678 0.00 0.00 +0.089 A ATOM 3 C LIG 1 5.097 0.099 2.802 0.00 0.00 +0.019 A ATOM 4 C LIG 1 3.794 0.002 2.313 0.00 0.00 +0.016 A ATOM 5 C LIG 1 3.363 -1.175 1.702 0.00 0.00 +0.048 A ATOM 6 C LIG 1 4.236 -2.256 1.578 0.00 0.00 +0.016 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 7.287 -0.886 3.173 0.00 0.00 -0.128 N ATOM 8 H LIG 1 7.568 -0.054 3.651 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 7.887 -1.685 3.122 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 2.072 -1.270 1.218 0.00 0.00 -0.309 N BRANCH 10 11 ATOM 11 C LIG 1 0.977 -0.516 1.875 0.00 0.00 +0.073 C ATOM 12 C LIG 1 0.376 0.456 0.870 0.00 0.00 +0.021 C ATOM 13 C LIG 1 -0.061 -1.500 2.397 0.00 0.00 +0.021 C ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 1.720 -2.095 0.085 0.00 0.00 +0.091 C ATOM 15 C LIG 1 2.439 -1.657 -1.145 0.00 0.00 +0.023 C ENDBRANCH 10 14 ENDBRANCH 5 10 TORSDOF 4 ENDMDL MODEL 2567 REMARK Name = DCSD002841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.026 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.091 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.112 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.241 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.331 0.903 1.022 0.00 0.00 +0.420 C ATOM 8 F LIG 1 3.571 0.373 0.820 0.00 0.00 -0.166 F ATOM 9 F LIG 1 2.529 2.031 1.766 0.00 0.00 -0.166 F ATOM 10 F LIG 1 1.918 1.349 -0.201 0.00 0.00 -0.166 F ENDBRANCH 2 7 BRANCH 3 11 ATOM 11 N LIG 1 2.814 -0.299 3.623 0.00 0.00 -0.127 N ATOM 12 H LIG 1 3.448 0.384 3.255 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.947 -0.684 4.538 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 2568 REMARK Name = DCSD002842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.057 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.151 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.092 A ATOM 4 CL LIG 1 4.146 -2.381 2.918 0.00 0.00 -0.079 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.075 A ATOM 7 CL LIG 1 -0.553 0.214 2.828 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.103 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 -0.228 0.132 -0.197 0.00 0.00 -0.127 N ATOM 10 H LIG 1 -0.979 0.585 0.280 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -0.140 0.170 -1.191 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 2 12 ATOM 12 O LIG 1 3.963 -2.183 -0.076 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 5.071 -1.334 -0.365 0.00 0.00 +0.253 C ENDBRANCH 2 12 TORSDOF 2 ENDMDL MODEL 2569 REMARK Name = DCSD002843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.448 -1.273 -0.742 0.00 0.00 +0.333 C ATOM 2 O LIG 1 -1.296 -2.467 -0.525 0.00 0.00 -0.249 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.886 -0.189 0.117 0.00 0.00 +0.171 C ATOM 4 N LIG 1 -0.168 -0.849 1.207 0.00 0.00 -0.208 NA ATOM 5 H LIG 1 0.823 -0.938 0.993 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -0.378 -0.029 2.397 0.00 0.00 +0.089 C ATOM 7 C LIG 1 -1.827 0.388 2.260 0.00 0.00 +0.021 C ATOM 8 C LIG 1 -1.976 0.655 0.771 0.00 0.00 +0.030 C ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 O LIG 1 -2.140 -0.720 -1.778 0.00 0.00 -0.455 OA BRANCH 9 10 ATOM 10 C LIG 1 -2.736 -1.652 -2.687 0.00 0.00 +0.136 C ATOM 11 C LIG 1 -1.627 -2.500 -3.310 0.00 0.00 +0.044 C ATOM 12 C LIG 1 -3.464 -0.847 -3.761 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -3.720 -2.526 -1.911 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 2570 REMARK Name = DCSD002844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.683 -2.052 -2.121 0.00 0.00 -0.003 A ATOM 2 C LIG 1 1.178 -3.293 -1.704 0.00 0.00 -0.026 A ATOM 3 C LIG 1 1.685 -4.550 -2.367 0.00 0.00 +0.026 C ATOM 4 C LIG 1 0.804 -5.769 -2.101 0.00 0.00 +0.005 C ATOM 5 C LIG 1 0.466 -5.869 -0.619 0.00 0.00 +0.005 C ATOM 6 C LIG 1 -0.335 -4.648 -0.172 0.00 0.00 +0.026 C ATOM 7 C LIG 1 0.256 -3.342 -0.643 0.00 0.00 -0.025 A ATOM 8 C LIG 1 -0.169 -2.147 -0.044 0.00 0.00 +0.013 A ATOM 9 C LIG 1 0.333 -0.919 -0.474 0.00 0.00 +0.089 A ATOM 10 C LIG 1 1.260 -0.872 -1.510 0.00 0.00 +0.018 A ENDROOT BRANCH 9 11 ATOM 11 N LIG 1 -0.099 0.275 0.141 0.00 0.00 -0.128 N ATOM 12 H LIG 1 -0.730 0.224 0.915 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.304 1.144 -0.144 0.00 0.00 +0.000 HD ENDBRANCH 9 11 TORSDOF 1 ENDMDL MODEL 2571 REMARK Name = DCSD002845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.307 0.504 -1.636 0.00 0.00 +0.022 A ATOM 2 C LIG 1 2.541 0.244 -2.207 0.00 0.00 +0.081 A ATOM 3 N LIG 1 3.073 0.827 -3.372 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 4.245 0.290 -3.532 0.00 0.00 +0.095 C ATOM 5 C LIG 1 4.648 -0.735 -2.476 0.00 0.00 +0.000 C ATOM 6 C LIG 1 3.419 -0.681 -1.629 0.00 0.00 +0.018 A ATOM 7 C LIG 1 3.090 -1.370 -0.477 0.00 0.00 +0.038 A ATOM 8 C LIG 1 1.847 -1.113 0.105 0.00 0.00 +0.139 A ATOM 9 C LIG 1 0.963 -0.184 -0.469 0.00 0.00 +0.038 A ENDROOT BRANCH 8 10 ATOM 10 O LIG 1 1.485 -1.772 1.242 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 2.423 -2.702 1.778 0.00 0.00 +0.253 C ENDBRANCH 8 10 BRANCH 5 12 ATOM 12 C LIG 1 4.907 -2.091 -3.106 0.00 0.00 +0.049 C BRANCH 12 13 ATOM 13 C LIG 1 6.178 -2.119 -3.951 0.00 0.00 +0.114 C BRANCH 13 14 ATOM 14 N LIG 1 6.401 -3.403 -4.557 0.00 0.00 -0.131 NA ATOM 15 H LIG 1 5.612 -3.930 -4.900 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 7.338 -3.669 -4.816 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 4 ENDMDL MODEL 2572 REMARK Name = DCSD002846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -6.269 -6.005 2.571 0.00 0.00 +0.004 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 -7.483 -6.595 3.295 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C UNK A 1 -7.510 -6.236 4.778 0.00 0.00 +0.090 C BRANCH 3 4 ATOM 4 N UNK A 1 -8.637 -6.807 5.464 0.00 0.00 -0.208 NA ATOM 5 H UNK A 1 -8.454 -7.792 5.687 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 C UNK A 1 -8.927 -6.098 6.711 0.00 0.00 +0.115 C BRANCH 6 7 ATOM 7 C UNK A 1 -7.655 -6.338 7.582 0.00 0.00 -0.001 A ATOM 8 C UNK A 1 -7.589 -7.441 8.434 0.00 0.00 -0.003 A ATOM 9 C UNK A 1 -6.452 -7.654 9.213 0.00 0.00 -0.004 A ATOM 10 C UNK A 1 -5.381 -6.764 9.141 0.00 0.00 -0.022 A ATOM 11 C UNK A 1 -4.165 -6.992 9.975 0.00 0.00 +0.031 C ATOM 12 C UNK A 1 -5.446 -5.661 8.289 0.00 0.00 -0.004 A ATOM 13 C UNK A 1 -6.583 -5.448 7.510 0.00 0.00 -0.003 A ENDBRANCH 6 7 BRANCH 6 17 ATOM 14 C UNK A 1 -9.718 -1.901 5.882 0.00 0.00 +0.000 A ATOM 15 C UNK A 1 -10.000 -2.868 4.917 0.00 0.00 -0.000 A ATOM 16 C UNK A 1 -9.746 -4.213 5.183 0.00 0.00 -0.002 A ATOM 17 C UNK A 1 -9.211 -4.592 6.414 0.00 0.00 -0.001 A ATOM 18 C UNK A 1 -8.929 -3.625 7.379 0.00 0.00 -0.002 A ATOM 19 C UNK A 1 -9.183 -2.280 7.113 0.00 0.00 -0.000 A ENDBRANCH 6 17 BRANCH 6 20 ATOM 20 C UNK A 1 -10.239 -6.655 7.348 0.00 0.00 -0.001 A ATOM 21 C UNK A 1 -10.922 -7.703 6.732 0.00 0.00 -0.002 A ATOM 22 C UNK A 1 -12.095 -8.202 7.300 0.00 0.00 -0.000 A ATOM 23 C UNK A 1 -12.583 -7.652 8.486 0.00 0.00 +0.000 A ATOM 24 C UNK A 1 -11.899 -6.604 9.102 0.00 0.00 -0.000 A ATOM 25 C UNK A 1 -10.727 -6.106 8.534 0.00 0.00 -0.002 A ENDBRANCH 6 20 ENDBRANCH 4 6 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 C UNK A 1 -6.241 -6.434 1.098 0.00 0.00 +0.034 C BRANCH 26 27 ATOM 27 C UNK A 1 -5.071 -5.814 0.325 0.00 0.00 +0.201 C BRANCH 27 28 ATOM 28 N UNK A 1 -5.174 -4.373 0.299 0.00 0.00 -0.159 N ATOM 29 H UNK A 1 -4.710 -3.847 1.033 0.00 0.00 +0.000 HD ATOM 30 C UNK A 0 -5.866 -3.673 -0.666 0.00 0.00 +0.422 C ATOM 31 O UNK A 0 -6.473 -4.165 -1.611 0.00 0.00 -0.225 OA BRANCH 30 32 ATOM 32 O UNK A 0 -5.783 -2.323 -0.425 0.00 0.00 -0.433 OA BRANCH 32 33 ATOM 33 C UNK A 0 -6.452 -1.477 -1.343 0.00 0.00 +0.219 C BRANCH 33 34 ATOM 34 C UNK A 0 -6.247 -0.030 -0.910 0.00 0.00 +0.088 C ATOM 35 C UNK A 0 -6.675 0.219 0.529 0.00 0.00 -0.015 A ATOM 36 C UNK A 0 -5.589 0.709 1.288 0.00 0.00 -0.004 A ATOM 37 C UNK A 0 -4.425 0.799 0.434 0.00 0.00 -0.004 A ATOM 38 C UNK A 0 -3.133 1.217 0.711 0.00 0.00 -0.000 A ATOM 39 C UNK A 0 -2.194 1.202 -0.325 0.00 0.00 +0.000 A ATOM 40 C UNK A 0 -2.551 0.776 -1.615 0.00 0.00 -0.000 A ATOM 41 C UNK A 0 -3.852 0.354 -1.895 0.00 0.00 -0.004 A ATOM 42 C UNK A 0 -5.748 1.015 2.630 0.00 0.00 -0.000 A ATOM 43 C UNK A 0 -7.007 0.831 3.208 0.00 0.00 +0.000 A ATOM 44 C UNK A 0 -8.086 0.348 2.448 0.00 0.00 -0.000 A ATOM 45 C UNK A 0 -7.926 0.039 1.096 0.00 0.00 -0.004 A ATOM 46 C UNK A 0 -4.777 0.365 -0.864 0.00 0.00 -0.015 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 47 ATOM 47 C UNK A 1 -3.694 -6.235 0.871 0.00 0.00 +0.384 C ATOM 48 O UNK A 1 -2.756 -5.401 0.736 0.00 0.00 -0.244 OA ATOM 49 O UNK A 1 -3.669 -7.389 1.390 0.00 0.00 -0.244 OA ENDBRANCH 27 47 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 14 ENDMDL MODEL 2573 REMARK Name = DCSD002847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 2 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 4 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 C LIG 1 -5.662 -6.970 -0.491 0.00 0.00 +0.385 C ATOM 7 OXT LIG 1 -5.785 -6.772 -1.732 0.00 0.00 -0.244 OA ATOM 8 O LIG 1 -5.960 -7.993 0.190 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 C LIG 1 -5.889 -5.337 1.528 0.00 0.00 +0.060 C BRANCH 9 15 ATOM 10 C LIG 1 -2.347 -1.779 5.700 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -3.171 -1.391 4.643 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -3.844 -2.352 3.870 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -3.679 -3.724 4.174 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -4.353 -4.684 3.401 0.00 0.00 -0.004 A ATOM 15 C LIG 1 -5.176 -4.297 2.344 0.00 0.00 -0.020 A ATOM 16 C LIG 1 -5.338 -2.947 2.045 0.00 0.00 -0.004 A ATOM 17 C LIG 1 -2.846 -4.096 5.242 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.677 -1.980 2.802 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -2.185 -3.128 5.999 0.00 0.00 +0.000 A ENDBRANCH 9 15 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 20 21 ATOM 21 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 21 22 ATOM 22 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 23 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 24 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 25 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 26 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 27 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ATOM 29 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 31 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 32 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 33 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 34 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 2574 REMARK Name = DCSD002848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -5.497 -6.479 -0.990 0.00 0.00 +0.037 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 -5.039 -5.819 0.318 0.00 0.00 +0.201 C BRANCH 2 5 ATOM 3 C UNK A 0 -3.443 -4.000 -0.269 0.00 0.00 +0.422 C ATOM 4 O UNK A 0 -2.469 -4.718 -0.470 0.00 0.00 -0.225 OA ATOM 5 N UNK A 1 -4.698 -4.431 0.107 0.00 0.00 -0.159 N ATOM 6 H UNK A 1 -5.423 -3.734 0.243 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 O UNK A 0 -3.426 -2.632 -0.390 0.00 0.00 -0.433 OA BRANCH 7 8 ATOM 8 C UNK A 0 -2.194 -2.048 -0.773 0.00 0.00 +0.219 C BRANCH 8 13 ATOM 9 C UNK A 0 -3.979 1.354 2.630 0.00 0.00 +0.000 A ATOM 10 C UNK A 0 -4.633 1.393 1.395 0.00 0.00 -0.000 A ATOM 11 C UNK A 0 -4.043 0.751 0.318 0.00 0.00 -0.004 A ATOM 12 C UNK A 0 -2.813 0.072 0.471 0.00 0.00 -0.015 A ATOM 13 C UNK A 0 -2.375 -0.538 -0.853 0.00 0.00 +0.088 C ATOM 14 C UNK A 0 -3.521 -0.132 -1.770 0.00 0.00 -0.015 A ATOM 15 C UNK A 0 -3.678 -0.402 -3.119 0.00 0.00 -0.004 A ATOM 16 C UNK A 0 -4.818 0.088 -3.760 0.00 0.00 -0.000 A ATOM 17 C UNK A 0 -5.773 0.838 -3.054 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 -5.608 1.113 -1.693 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 -2.159 0.036 1.692 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 -4.477 0.626 -1.057 0.00 0.00 -0.004 A ATOM 21 C UNK A 0 -2.754 0.683 2.777 0.00 0.00 -0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 3 7 ENDBRANCH 2 5 BRANCH 2 22 ATOM 22 C UNK A 1 -6.072 -5.939 1.453 0.00 0.00 +0.384 C ATOM 23 O UNK A 1 -5.652 -6.552 2.478 0.00 0.00 -0.244 OA ATOM 24 O UNK A 1 -7.202 -5.417 1.244 0.00 0.00 -0.244 OA ENDBRANCH 2 22 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 C UNK A 1 -5.819 -7.970 -0.812 0.00 0.00 +0.049 C BRANCH 25 26 ATOM 26 C UNK A 1 -6.328 -8.614 -2.098 0.00 0.00 +0.220 C BRANCH 26 27 ATOM 27 N UNK A 1 -7.518 -7.979 -2.595 0.00 0.00 -0.088 N ATOM 28 H UNK A 1 -7.509 -7.513 -3.513 0.00 0.00 +0.000 HD BRANCH 27 29 ATOM 29 C UNK A 1 -8.739 -7.960 -1.883 0.00 0.00 +0.520 C ATOM 30 N UNK A 1 -9.852 -7.323 -2.434 0.00 0.00 +0.134 N ATOM 31 H UNK A 1 -10.746 -7.288 -1.952 0.00 0.00 +0.000 HD ATOM 32 H UNK A 1 -9.798 -6.872 -3.344 0.00 0.00 +0.000 HD BRANCH 29 33 ATOM 33 N UNK A 1 -8.884 -8.563 -0.627 0.00 0.00 +0.071 N ATOM 34 H UNK A 1 -8.084 -9.034 -0.209 0.00 0.00 +0.000 HD BRANCH 33 35 ATOM 35 S UNK A 1 -10.331 -8.553 0.283 0.00 0.00 +0.156 S ATOM 36 O UNK A 1 -10.060 -9.367 1.451 0.00 0.00 -0.132 OA ATOM 37 O UNK A 1 -10.707 -7.158 0.396 0.00 0.00 -0.132 OA BRANCH 35 38 ATOM 38 C UNK A 1 -11.585 -9.341 -0.664 0.00 0.00 +0.136 A ATOM 39 C UNK A 1 -11.251 -10.348 -1.569 0.00 0.00 -0.003 A ATOM 40 C UNK A 1 -9.825 -10.768 -1.744 0.00 0.00 +0.032 C ATOM 41 C UNK A 1 -12.248 -10.973 -2.318 0.00 0.00 +0.009 A ATOM 42 C UNK A 1 -11.899 -12.054 -3.290 0.00 0.00 +0.034 C ATOM 43 C UNK A 1 -13.580 -10.589 -2.162 0.00 0.00 +0.134 A ATOM 44 C UNK A 1 -13.915 -9.582 -1.257 0.00 0.00 +0.034 A ATOM 45 C UNK A 1 -12.917 -8.957 -0.508 0.00 0.00 +0.001 A ATOM 46 C UNK A 1 -13.314 -7.883 0.451 0.00 0.00 +0.033 C BRANCH 43 47 ATOM 47 O UNK A 1 -14.568 -11.188 -2.885 0.00 0.00 -0.472 OA ATOM 48 C UNK A 1 -15.181 -12.341 -2.313 0.00 0.00 +0.253 C ENDBRANCH 43 47 ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 14 ENDMDL MODEL 2575 REMARK Name = DCSD002858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 -4.011 4.673 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.281 -3.085 3.752 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.333 -3.513 2.837 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.888 -4.854 2.836 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 0.229 -3.681 1.122 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.024 -3.255 0.071 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.930 -1.920 -0.327 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.056 -1.035 0.327 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.740 -1.468 1.391 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.376 -5.774 3.750 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.647 -2.793 1.785 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.331 -5.342 4.672 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.472 -5.754 0.138 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.988 -6.616 -0.799 0.00 0.00 +0.421 C ATOM 17 O LIG 1 -1.458 -7.673 -1.124 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.170 -6.118 -1.307 0.00 0.00 -0.166 N ATOM 19 H LIG 1 -3.505 -5.227 -0.954 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -3.958 -6.792 -2.313 0.00 0.00 +0.151 C BRANCH 20 21 ATOM 21 C LIG 1 -3.507 -6.350 -3.693 0.00 0.00 +0.166 C BRANCH 21 22 ATOM 22 O LIG 1 -3.715 -4.950 -3.832 0.00 0.00 -0.341 OA BRANCH 22 23 ATOM 23 C LIG 1 -3.313 -4.488 -5.114 0.00 0.00 +0.257 C BRANCH 23 24 ATOM 24 C LIG 1 -3.574 -2.991 -5.159 0.00 0.00 +0.394 C ATOM 25 O LIG 1 -4.358 -2.611 -6.073 0.00 0.00 -0.243 OA ATOM 26 O LIG 1 -2.969 -2.315 -4.279 0.00 0.00 -0.243 OA ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 8 ENDMDL MODEL 2576 REMARK Name = DCSD002859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 4 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 6 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 7 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 11 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 13 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.421 C ATOM 17 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.169 N ATOM 19 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 -4.064 -10.201 0.560 0.00 0.00 +0.024 C BRANCH 21 22 ATOM 22 C LIG 1 -4.463 -10.250 2.040 0.00 0.00 +0.014 C BRANCH 22 23 ATOM 23 C LIG 1 -4.292 -11.643 2.639 0.00 0.00 +0.114 C BRANCH 23 24 ATOM 24 C LIG 1 -2.865 -12.199 2.679 0.00 0.00 +0.365 C ATOM 25 O LIG 1 -1.938 -11.354 2.821 0.00 0.00 -0.246 OA ATOM 26 O LIG 1 -2.794 -13.458 2.578 0.00 0.00 -0.246 OA ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 8 ENDMDL MODEL 2577 REMARK Name = DCSD002860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.441 -2.107 -3.243 0.00 0.00 +0.084 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.875 -2.212 -1.185 0.00 0.00 -0.000 A ATOM 3 C LIG 1 3.536 -2.740 -2.430 0.00 0.00 -0.011 A ATOM 4 C LIG 1 4.214 -3.856 -2.922 0.00 0.00 -0.000 A ATOM 5 C LIG 1 5.230 -4.443 -2.169 0.00 0.00 +0.037 A ATOM 6 C LIG 1 5.569 -3.915 -0.923 0.00 0.00 +0.139 A ATOM 7 C LIG 1 4.891 -2.799 -0.431 0.00 0.00 +0.037 A BRANCH 6 8 ATOM 8 O LIG 1 6.561 -4.487 -0.188 0.00 0.00 -0.471 OA ATOM 9 C LIG 1 7.213 -5.625 -0.750 0.00 0.00 +0.253 C ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 S LIG 1 0.801 -2.528 -2.621 0.00 0.00 -0.137 S BRANCH 10 11 ATOM 11 C LIG 1 -0.177 -1.579 -3.863 0.00 0.00 +0.050 C ATOM 12 C LIG 1 0.200 -0.099 -3.718 0.00 0.00 +0.011 C ATOM 13 C LIG 1 -1.662 -1.782 -3.539 0.00 0.00 +0.011 C BRANCH 11 14 ATOM 14 C LIG 1 0.193 -2.135 -5.250 0.00 0.00 +0.124 C BRANCH 14 15 ATOM 15 C LIG 1 -0.855 -1.879 -6.340 0.00 0.00 +0.366 C ATOM 16 O LIG 1 -1.397 -2.916 -6.817 0.00 0.00 -0.246 OA ATOM 17 O LIG 1 -1.064 -0.663 -6.609 0.00 0.00 -0.246 OA ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 2578 REMARK Name = DCSD002878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.520 -10.483 3.370 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.124 -9.404 4.167 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.188 -8.130 3.627 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.640 -7.931 2.303 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.625 -6.450 1.954 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.092 -5.838 3.242 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -0.137 -4.502 3.528 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -0.623 -4.174 4.795 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.868 -5.173 5.752 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.630 -6.520 5.460 0.00 0.00 -0.000 A ATOM 17 C LIG 1 1.039 -8.997 1.512 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -0.148 -6.846 4.203 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.974 -10.281 2.057 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 CA LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.205 C BRANCH 20 21 ATOM 21 C LIG 1 -5.662 -6.970 -0.491 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -5.785 -6.772 -1.732 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.960 -7.993 0.190 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.889 -5.337 1.528 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -5.431 -4.007 2.056 0.00 0.00 -0.020 A ATOM 26 C LIG 1 -5.987 -2.829 1.558 0.00 0.00 -0.001 A ATOM 27 C LIG 1 -5.562 -1.595 2.049 0.00 0.00 +0.037 A ATOM 28 C LIG 1 -4.582 -1.539 3.039 0.00 0.00 +0.139 A ATOM 29 C LIG 1 -4.025 -2.717 3.538 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -4.450 -3.951 3.047 0.00 0.00 -0.001 A BRANCH 28 31 ATOM 31 O LIG 1 -4.168 -0.335 3.520 0.00 0.00 -0.471 OA ATOM 32 C LIG 1 -3.163 -0.350 4.533 0.00 0.00 +0.253 C ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 8 ENDMDL MODEL 2579 REMARK Name = DCSD002879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.157 N ATOM 2 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 4 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.193 C ATOM 6 C LIG 1 -5.044 -5.887 -1.194 0.00 0.00 +0.038 C BRANCH 5 11 ATOM 7 C LIG 1 -5.321 -3.143 4.783 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -5.505 -2.204 3.768 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -5.495 -2.595 2.419 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -5.294 -3.959 2.096 0.00 0.00 -0.002 A ATOM 11 C LIG 1 -5.284 -4.350 0.747 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -5.468 -3.411 -0.268 0.00 0.00 -0.002 A ATOM 13 C LIG 1 -5.666 -2.071 0.050 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -5.110 -4.890 3.131 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -5.679 -1.664 1.384 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.124 -4.483 4.465 0.00 0.00 +0.000 A ENDBRANCH 5 11 BRANCH 5 17 ATOM 17 C LIG 1 -6.223 -6.648 0.960 0.00 0.00 +0.386 C ATOM 18 O LIG 1 -7.060 -6.009 1.658 0.00 0.00 -0.243 OA ATOM 19 O LIG 1 -6.191 -7.887 0.697 0.00 0.00 -0.243 OA ENDBRANCH 5 17 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 20 21 ATOM 21 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 21 22 ATOM 22 C LIG 1 0.425 -5.737 2.052 0.00 0.00 +0.088 C ATOM 23 C LIG 1 -0.358 -4.681 2.820 0.00 0.00 -0.015 A ATOM 24 C LIG 1 -0.693 -5.156 4.108 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -0.181 -6.502 4.257 0.00 0.00 -0.004 A ATOM 26 C LIG 1 -0.254 -7.380 5.325 0.00 0.00 -0.000 A ATOM 27 C LIG 1 0.342 -8.638 5.192 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.999 -9.002 4.005 0.00 0.00 -0.000 A ATOM 29 C LIG 1 1.072 -8.117 2.928 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -1.403 -4.359 4.991 0.00 0.00 -0.000 A ATOM 31 C LIG 1 -1.774 -3.076 4.576 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -1.434 -2.606 3.296 0.00 0.00 -0.000 A ATOM 33 C LIG 1 -0.719 -3.409 2.406 0.00 0.00 -0.004 A ATOM 34 C LIG 1 0.476 -6.874 3.062 0.00 0.00 -0.015 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 6 ENDMDL MODEL 2580 REMARK Name = DCSD002886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C UNK A 0 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 4 N UNK A 1 -3.814 -6.344 0.795 0.00 0.00 -0.156 N ATOM 5 H UNK A 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 C UNK A 1 -5.072 -5.811 0.325 0.00 0.00 +0.230 C BRANCH 6 7 ATOM 7 C UNK A 1 -6.155 -5.877 1.418 0.00 0.00 +0.387 C ATOM 8 O UNK A 1 -7.352 -5.897 1.020 0.00 0.00 -0.244 OA ATOM 9 O UNK A 1 -5.709 -5.888 2.603 0.00 0.00 -0.244 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C UNK A 1 -5.442 -6.441 -1.015 0.00 0.00 +0.175 C BRANCH 10 11 ATOM 11 O UNK A 1 -5.717 -7.830 -0.875 0.00 0.00 -0.356 OA BRANCH 11 12 ATOM 12 C UNK A 1 -6.062 -8.420 -2.120 0.00 0.00 +0.093 C ATOM 13 C UNK A 1 -7.317 -7.731 -2.654 0.00 0.00 +0.030 C ATOM 14 C UNK A 1 -6.329 -9.903 -1.869 0.00 0.00 +0.030 C ATOM 15 C UNK A 1 -4.891 -8.241 -3.085 0.00 0.00 +0.030 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C UNK A 0 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 16 21 ATOM 17 C UNK A 0 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 18 C UNK A 0 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 19 C UNK A 0 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 21 C UNK A 0 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 22 C UNK A 0 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 23 C UNK A 0 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 24 C UNK A 0 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 25 C UNK A 0 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 26 C UNK A 0 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 27 C UNK A 0 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 28 C UNK A 0 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 29 C UNK A 0 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 8 ENDMDL MODEL 2581 REMARK Name = DCSD002887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.831 -3.773 -4.796 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -6.854 -2.830 -4.665 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -7.024 -2.211 -3.437 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -6.180 -2.527 -2.349 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -6.576 -1.724 -1.118 0.00 0.00 +0.088 C ATOM 6 C LIG 1 -7.741 -0.902 -1.653 0.00 0.00 -0.015 A ATOM 7 C LIG 1 -8.520 0.024 -0.978 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -9.551 0.651 -1.679 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -9.791 0.348 -3.030 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -9.005 -0.591 -3.705 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -5.168 -3.466 -2.473 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -7.982 -1.214 -3.010 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -4.997 -4.089 -3.710 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -5.439 -0.858 -0.590 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -5.040 0.051 -1.622 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.018 0.907 -1.304 0.00 0.00 +0.405 C ATOM 17 O LIG 1 -3.455 0.923 -0.212 0.00 0.00 -0.226 OA ATOM 18 N LIG 1 -3.700 1.749 -2.360 0.00 0.00 -0.237 N ATOM 19 C LIG 1 -2.547 2.638 -2.352 0.00 0.00 +0.182 C ATOM 20 C LIG 1 -2.330 2.995 -3.818 0.00 0.00 +0.033 C ATOM 21 C LIG 1 -3.731 2.899 -4.420 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -4.360 1.741 -3.661 0.00 0.00 +0.097 C BRANCH 19 23 ATOM 23 C LIG 1 -2.920 3.837 -1.535 0.00 0.00 +0.383 C ATOM 24 O LIG 1 -2.205 4.023 -0.510 0.00 0.00 -0.244 OA ATOM 25 O LIG 1 -3.897 4.505 -1.973 0.00 0.00 -0.244 OA ENDBRANCH 19 23 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 2582 REMARK Name = DCSD002888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 2.699 -4.843 -0.622 0.00 0.00 +0.201 C ENDROOT BRANCH 1 4 ATOM 2 C UNK A 0 4.253 -4.301 -2.490 0.00 0.00 +0.422 C ATOM 3 O UNK A 0 3.394 -4.116 -3.347 0.00 0.00 -0.225 OA ATOM 4 N UNK A 1 4.019 -4.648 -1.176 0.00 0.00 -0.159 N ATOM 5 H UNK A 1 4.819 -4.772 -0.564 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O UNK A 0 5.602 -4.188 -2.719 0.00 0.00 -0.433 OA BRANCH 6 7 ATOM 7 C UNK A 0 5.991 -3.835 -4.035 0.00 0.00 +0.219 C BRANCH 7 12 ATOM 8 C UNK A 0 9.253 -0.018 -2.972 0.00 0.00 +0.000 A ATOM 9 C UNK A 0 9.416 -0.562 -4.249 0.00 0.00 -0.000 A ATOM 10 C UNK A 0 8.815 -1.779 -4.527 0.00 0.00 -0.004 A ATOM 11 C UNK A 0 8.054 -2.447 -3.542 0.00 0.00 -0.015 A ATOM 12 C UNK A 0 7.512 -3.760 -4.089 0.00 0.00 +0.088 C ATOM 13 C UNK A 0 8.048 -3.740 -5.514 0.00 0.00 -0.015 A ATOM 14 C UNK A 0 7.881 -4.691 -6.508 0.00 0.00 -0.004 A ATOM 15 C UNK A 0 8.482 -4.461 -7.746 0.00 0.00 -0.000 A ATOM 16 C UNK A 0 9.237 -3.298 -7.974 0.00 0.00 +0.000 A ATOM 17 C UNK A 0 9.407 -2.344 -6.967 0.00 0.00 -0.000 A ATOM 18 C UNK A 0 7.895 -1.914 -2.273 0.00 0.00 -0.004 A ATOM 19 C UNK A 0 8.811 -2.572 -5.737 0.00 0.00 -0.004 A ATOM 20 C UNK A 0 8.500 -0.688 -1.993 0.00 0.00 -0.000 A ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C UNK A 1 2.523 -6.309 -0.184 0.00 0.00 +0.384 C ATOM 22 O UNK A 1 1.655 -6.982 -0.807 0.00 0.00 -0.244 OA ATOM 23 O UNK A 1 3.278 -6.664 0.767 0.00 0.00 -0.244 OA ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C UNK A 1 2.424 -3.841 0.506 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C UNK A 1 2.072 -2.443 -0.019 0.00 0.00 +0.004 C BRANCH 25 26 ATOM 26 C UNK A 1 1.744 -1.486 1.131 0.00 0.00 +0.023 C BRANCH 26 27 ATOM 27 C UNK A 1 1.447 -0.070 0.648 0.00 0.00 +0.112 C BRANCH 27 28 ATOM 28 N UNK A 1 2.545 0.506 -0.079 0.00 0.00 -0.242 N ATOM 29 H UNK A 1 3.495 0.153 0.066 0.00 0.00 +0.000 HD BRANCH 28 30 ATOM 30 C UNK A 1 2.392 1.501 -0.953 0.00 0.00 +0.049 C ATOM 31 C UNK A 1 1.264 2.448 -0.688 0.00 0.00 +0.049 C ATOM 32 C UNK A 1 3.217 1.623 -2.002 0.00 0.00 +0.080 C ATOM 33 C UNK A 1 3.010 2.747 -2.959 0.00 0.00 +0.177 C ATOM 34 O UNK A 1 2.118 3.579 -2.803 0.00 0.00 -0.291 OA ATOM 35 C UNK A 1 3.984 2.869 -4.112 0.00 0.00 +0.070 C ATOM 36 C UNK A 1 4.592 1.528 -4.559 0.00 0.00 +0.015 C ATOM 37 C UNK A 1 3.523 0.632 -5.215 0.00 0.00 +0.001 C ATOM 38 C UNK A 1 5.683 1.811 -5.611 0.00 0.00 +0.001 C ATOM 39 C UNK A 1 5.242 0.817 -3.360 0.00 0.00 +0.070 C ATOM 40 C UNK A 1 4.313 0.627 -2.180 0.00 0.00 +0.177 C ATOM 41 O UNK A 1 4.498 -0.288 -1.378 0.00 0.00 -0.291 OA ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11 ENDMDL MODEL 2583 REMARK Name = DCSD002890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.028 -2.271 -3.254 0.00 0.00 +0.241 A ATOM 2 N LIG 1 -4.303 -2.233 -2.834 0.00 0.00 -0.183 NA ATOM 3 C LIG 1 -5.196 -2.317 -3.833 0.00 0.00 +0.229 A ATOM 4 CL LIG 1 -6.846 -2.278 -3.392 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 -4.924 -2.429 -5.143 0.00 0.00 -0.183 NA ATOM 6 C LIG 1 -3.609 -2.454 -5.414 0.00 0.00 +0.241 A ATOM 7 N LIG 1 -2.606 -2.380 -4.524 0.00 0.00 -0.178 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -2.062 -2.190 -2.290 0.00 0.00 -0.199 N ATOM 9 H LIG 1 -2.303 -2.109 -1.324 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 -0.619 -2.220 -2.607 0.00 0.00 +0.141 C BRANCH 10 11 ATOM 11 C LIG 1 0.154 -2.123 -1.333 0.00 0.00 -0.003 C ATOM 12 C LIG 1 1.033 -1.151 -1.066 0.00 0.00 -0.003 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 6 13 ATOM 13 N LIG 1 -3.244 -2.571 -6.772 0.00 0.00 -0.199 N ATOM 14 H LIG 1 -3.990 -2.626 -7.439 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 -1.883 -2.611 -7.209 0.00 0.00 +0.141 C BRANCH 15 16 ATOM 16 C LIG 1 -1.861 -2.727 -8.698 0.00 0.00 -0.003 C ATOM 17 C LIG 1 -1.281 -3.736 -9.358 0.00 0.00 -0.003 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 13 TORSDOF 6 ENDMDL MODEL 2584 REMARK Name = DCSD002891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 10.652 -0.015 -3.827 0.00 0.00 +0.241 A ATOM 2 N LIG 1 10.545 0.695 -2.692 0.00 0.00 -0.183 NA ATOM 3 C LIG 1 9.281 0.810 -2.253 0.00 0.00 +0.229 A ATOM 4 CL LIG 1 9.048 1.697 -0.812 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 8.183 0.298 -2.832 0.00 0.00 -0.183 NA ATOM 6 C LIG 1 8.443 -0.386 -3.957 0.00 0.00 +0.241 A ATOM 7 N LIG 1 9.648 -0.584 -4.514 0.00 0.00 -0.178 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 11.932 -0.177 -4.343 0.00 0.00 -0.204 N ATOM 9 H LIG 1 12.704 0.247 -3.833 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 12.227 -0.906 -5.546 0.00 0.00 +0.115 C BRANCH 10 11 ATOM 11 C LIG 1 13.686 -0.875 -5.850 0.00 0.00 +0.022 C ATOM 12 C LIG 1 14.137 -0.947 -7.280 0.00 0.00 +0.002 C ATOM 13 C LIG 1 14.271 0.337 -6.515 0.00 0.00 +0.002 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 6 14 ATOM 14 N LIG 1 7.336 -0.955 -4.623 0.00 0.00 -0.204 N ATOM 15 H LIG 1 6.434 -0.808 -4.211 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 7.461 -1.709 -5.831 0.00 0.00 +0.115 C BRANCH 16 17 ATOM 17 C LIG 1 6.135 -2.211 -6.291 0.00 0.00 +0.022 C ATOM 18 C LIG 1 5.890 -2.395 -7.761 0.00 0.00 +0.002 C ATOM 19 C LIG 1 5.210 -1.281 -7.020 0.00 0.00 +0.002 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 6 14 TORSDOF 6 ENDMDL MODEL 2585 REMARK Name = DCSD002892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.060 -4.710 -0.016 0.00 0.00 +0.225 A ATOM 2 N LIG 1 1.124 -4.878 0.595 0.00 0.00 -0.179 NA ATOM 3 C LIG 1 1.257 -6.080 1.179 0.00 0.00 +0.242 A ATOM 4 N LIG 1 0.347 -7.067 1.195 0.00 0.00 -0.178 NA ATOM 5 C LIG 1 -0.786 -6.758 0.546 0.00 0.00 +0.242 A ATOM 6 N LIG 1 -1.061 -5.603 -0.082 0.00 0.00 -0.179 NA ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 -0.274 -3.479 -0.646 0.00 0.00 -0.278 N ATOM 8 C LIG 1 -1.155 -3.464 -1.820 0.00 0.00 +0.094 C ATOM 9 C LIG 1 -1.788 -2.083 -1.997 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -0.759 -0.955 -1.998 0.00 0.00 +0.107 C ATOM 11 C LIG 1 0.182 -1.061 -0.799 0.00 0.00 +0.033 C ATOM 12 C LIG 1 0.777 -2.458 -0.613 0.00 0.00 +0.094 C BRANCH 10 13 ATOM 13 C LIG 1 0.001 -0.935 -3.291 0.00 0.00 +0.364 C ATOM 14 O LIG 1 1.167 -0.455 -3.214 0.00 0.00 -0.246 OA ATOM 15 O LIG 1 -0.619 -1.399 -4.288 0.00 0.00 -0.246 OA ENDBRANCH 10 13 ENDBRANCH 1 7 BRANCH 3 16 ATOM 16 N LIG 1 2.478 -6.331 1.842 0.00 0.00 -0.199 N ATOM 17 H LIG 1 2.581 -7.228 2.277 0.00 0.00 +0.000 HD BRANCH 16 18 ATOM 18 C LIG 1 3.537 -5.373 1.906 0.00 0.00 +0.141 C BRANCH 18 19 ATOM 19 C LIG 1 4.676 -5.967 2.669 0.00 0.00 -0.003 C ATOM 20 C LIG 1 5.182 -5.436 3.787 0.00 0.00 -0.003 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 3 16 BRANCH 5 21 ATOM 21 N LIG 1 -1.791 -7.749 0.518 0.00 0.00 -0.199 N ATOM 22 H LIG 1 -1.590 -8.611 0.987 0.00 0.00 +0.000 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.048 -7.561 -0.137 0.00 0.00 +0.141 C BRANCH 23 24 ATOM 24 C LIG 1 -3.869 -8.797 0.037 0.00 0.00 -0.003 C ATOM 25 C LIG 1 -4.338 -9.530 -0.978 0.00 0.00 -0.003 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 5 21 TORSDOF 8 ENDMDL MODEL 2586 REMARK Name = DCSD002893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.814 0.866 -3.712 0.00 0.00 +0.241 A ATOM 2 N LIG 1 0.544 0.836 -3.277 0.00 0.00 -0.183 NA ATOM 3 C LIG 1 -0.354 0.695 -4.266 0.00 0.00 +0.229 A ATOM 4 CL LIG 1 -1.999 0.645 -3.806 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 -0.091 0.590 -5.578 0.00 0.00 -0.183 NA ATOM 6 C LIG 1 1.220 0.636 -5.864 0.00 0.00 +0.241 A ATOM 7 N LIG 1 2.227 0.772 -4.987 0.00 0.00 -0.178 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 2.801 1.009 -2.745 0.00 0.00 -0.204 N ATOM 9 H LIG 1 2.504 1.080 -1.775 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 4.208 1.060 -3.035 0.00 0.00 +0.115 C BRANCH 10 11 ATOM 11 C LIG 1 5.055 1.200 -1.776 0.00 0.00 +0.023 C ATOM 12 C LIG 1 6.545 1.277 -2.075 0.00 0.00 +0.002 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 6 13 ATOM 13 N LIG 1 1.575 0.532 -7.226 0.00 0.00 -0.204 N ATOM 14 H LIG 1 0.826 0.431 -7.884 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 2.931 0.565 -7.679 0.00 0.00 +0.115 C BRANCH 15 16 ATOM 16 C LIG 1 3.040 0.454 -9.195 0.00 0.00 +0.023 C ATOM 17 C LIG 1 4.481 0.467 -9.684 0.00 0.00 +0.002 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 13 TORSDOF 6 ENDMDL MODEL 2587 REMARK Name = DCSD002894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.483 -0.438 -2.170 0.00 0.00 +0.102 C ATOM 2 C LIG 1 -1.868 -0.930 -1.743 0.00 0.00 +0.030 C ATOM 3 C LIG 1 -2.891 0.205 -1.675 0.00 0.00 +0.089 C ATOM 4 N LIG 1 -2.953 0.948 -2.934 0.00 0.00 -0.218 NA ATOM 5 H LIG 1 -3.643 1.694 -2.850 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.654 1.528 -3.273 0.00 0.00 +0.089 C ATOM 7 C LIG 1 -0.577 0.451 -3.411 0.00 0.00 +0.030 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.198 0.286 -1.043 0.00 0.00 +0.317 C ATOM 9 O LIG 1 -0.311 0.483 0.052 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 1.444 0.675 -1.438 0.00 0.00 -0.444 OA ATOM 11 C LIG 1 2.208 1.380 -0.455 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 2 ENDMDL MODEL 2588 REMARK Name = DCSD002895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.889 3.073 3.615 0.00 0.00 +0.062 A ATOM 2 S LIG 1 2.387 2.479 2.087 0.00 0.00 -0.068 S ATOM 3 C LIG 1 1.191 1.534 2.876 0.00 0.00 +0.121 A ATOM 4 N LIG 1 1.140 1.628 4.186 0.00 0.00 -0.234 NA ATOM 5 C LIG 1 2.115 2.511 4.608 0.00 0.00 +0.163 A ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 2.277 2.796 6.006 0.00 0.00 +0.360 C ATOM 7 O LIG 1 3.126 3.576 6.487 0.00 0.00 -0.243 OA BRANCH 6 8 ATOM 8 O LIG 1 1.379 2.107 6.787 0.00 0.00 -0.444 OA BRANCH 8 9 ATOM 9 C LIG 1 1.440 2.309 8.203 0.00 0.00 +0.209 C ATOM 10 C LIG 1 0.375 1.464 8.868 0.00 0.00 +0.051 C ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 3 11 ATOM 11 C LIG 1 0.278 0.660 2.045 0.00 0.00 +0.230 C BRANCH 11 12 ATOM 12 O LIG 1 -1.063 1.120 2.201 0.00 0.00 -0.213 OA ATOM 13 H LIG 1 -1.618 0.540 1.658 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 0.360 -0.814 2.439 0.00 0.00 +0.222 C BRANCH 14 15 ATOM 15 O LIG 1 1.681 -1.296 2.234 0.00 0.00 -0.217 OA ATOM 16 H LIG 1 1.683 -2.231 2.497 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 3 11 TORSDOF 7 ENDMDL MODEL 2589 REMARK Name = DCSD002896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.339 2.756 1.327 0.00 0.00 +0.225 A ATOM 2 N LIG 1 -4.532 2.208 0.403 0.00 0.00 -0.181 NA ATOM 3 C LIG 1 -3.528 1.490 0.931 0.00 0.00 +0.225 A ATOM 4 N LIG 1 -3.286 1.291 2.237 0.00 0.00 -0.181 NA ATOM 5 C LIG 1 -4.173 1.898 3.042 0.00 0.00 +0.225 A ATOM 6 N LIG 1 -5.221 2.644 2.660 0.00 0.00 -0.181 NA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.644 0.886 0.028 0.00 0.00 -0.278 N ATOM 8 C LIG 1 -1.530 0.081 0.540 0.00 0.00 +0.099 C ATOM 9 C LIG 1 -1.061 -0.921 -0.515 0.00 0.00 +0.078 C ATOM 10 C LIG 1 -0.754 -0.247 -1.853 0.00 0.00 +0.191 C ATOM 11 O LIG 1 -0.458 -1.251 -2.838 0.00 0.00 -0.332 OA ATOM 12 C LIG 1 0.950 -1.150 -3.047 0.00 0.00 +0.177 C ATOM 13 C LIG 1 1.233 0.305 -2.797 0.00 0.00 +0.177 C ATOM 14 O LIG 1 0.382 0.621 -1.698 0.00 0.00 -0.332 OA ATOM 15 C LIG 1 -1.968 0.558 -2.318 0.00 0.00 +0.078 C ATOM 16 C LIG 1 -2.429 1.560 -1.260 0.00 0.00 +0.099 C ENDBRANCH 3 7 BRANCH 1 17 ATOM 17 N LIG 1 -6.416 3.527 0.850 0.00 0.00 -0.278 N ATOM 18 C LIG 1 -6.716 3.770 -0.566 0.00 0.00 +0.094 C ATOM 19 C LIG 1 -7.754 4.887 -0.554 0.00 0.00 +0.023 C ATOM 20 C LIG 1 -8.511 4.626 0.733 0.00 0.00 +0.023 C ATOM 21 C LIG 1 -7.405 4.208 1.695 0.00 0.00 +0.094 C ENDBRANCH 1 17 BRANCH 5 22 ATOM 22 N LIG 1 -3.984 1.732 4.427 0.00 0.00 -0.278 N ATOM 23 C LIG 1 -2.902 0.956 5.044 0.00 0.00 +0.094 C ATOM 24 C LIG 1 -3.308 0.824 6.508 0.00 0.00 +0.023 C ATOM 25 C LIG 1 -4.060 2.114 6.764 0.00 0.00 +0.023 C ATOM 26 C LIG 1 -4.841 2.311 5.470 0.00 0.00 +0.094 C ENDBRANCH 5 22 TORSDOF 3 ENDMDL MODEL 2590 REMARK Name = DCSD002897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.365 -1.386 2.361 0.00 0.00 -0.155 NA ATOM 2 C LIG 1 -1.316 -0.469 1.656 0.00 0.00 +0.102 C ATOM 3 C LIG 1 -0.991 -0.436 0.168 0.00 0.00 +0.064 C ATOM 4 C LIG 1 -0.968 -1.847 -0.364 0.00 0.00 +0.078 C ATOM 5 N LIG 1 -1.613 -2.198 -1.427 0.00 0.00 -0.091 NA ATOM 6 C LIG 1 -0.118 -2.842 0.382 0.00 0.00 +0.064 C ATOM 7 C LIG 1 -0.474 -2.794 1.862 0.00 0.00 +0.102 C ENDROOT BRANCH 1 8 ATOM 8 S LIG 1 -0.322 -1.219 4.067 0.00 0.00 +0.063 S ATOM 9 O LIG 1 0.724 -2.068 4.594 0.00 0.00 -0.153 OA ATOM 10 O LIG 1 -0.386 0.186 4.404 0.00 0.00 -0.153 OA BRANCH 8 15 ATOM 11 C LIG 1 -3.186 -3.889 5.071 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -4.331 -3.096 5.143 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -4.248 -1.727 4.886 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -3.020 -1.153 4.556 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -1.875 -1.946 4.484 0.00 0.00 +0.122 A ATOM 16 C LIG 1 -1.958 -3.315 4.742 0.00 0.00 +0.023 A BRANCH 12 17 ATOM 17 O LIG 1 -5.529 -3.656 5.464 0.00 0.00 -0.405 OA BRANCH 17 18 ATOM 18 C LIG 1 -6.041 -4.681 4.620 0.00 0.00 +0.575 C ATOM 19 F LIG 1 -5.672 -5.903 5.060 0.00 0.00 -0.133 F ATOM 20 F LIG 1 -7.393 -4.624 4.637 0.00 0.00 -0.133 F ATOM 21 F LIG 1 -5.634 -4.509 3.345 0.00 0.00 -0.133 F ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 8 15 ENDBRANCH 1 8 BRANCH 5 22 ATOM 22 O LIG 1 -2.311 -1.084 -1.906 0.00 0.00 -0.368 OA BRANCH 22 23 ATOM 23 C LIG 1 -3.017 -1.477 -3.074 0.00 0.00 +0.324 C BRANCH 23 24 ATOM 24 C LIG 1 -3.797 -0.312 -3.645 0.00 0.00 +0.289 C ATOM 25 O LIG 1 -3.784 0.807 -3.140 0.00 0.00 -0.269 OA ATOM 26 N LIG 1 -4.505 -0.677 -4.779 0.00 0.00 -0.197 N ATOM 27 H LIG 1 -4.438 -1.637 -5.104 0.00 0.00 +0.000 HD BRANCH 26 28 ATOM 28 C LIG 1 -5.334 0.244 -5.522 0.00 0.00 +0.142 C BRANCH 28 29 ATOM 29 C LIG 1 -6.748 0.258 -5.019 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -7.203 1.326 -4.244 0.00 0.00 +0.027 A ATOM 31 C LIG 1 -8.517 1.339 -3.776 0.00 0.00 +0.142 A ATOM 32 F LIG 1 -8.953 2.363 -3.032 0.00 0.00 -0.204 F ATOM 33 C LIG 1 -9.377 0.284 -4.084 0.00 0.00 +0.059 A ATOM 34 C LIG 1 -8.923 -0.783 -4.859 0.00 0.00 +0.142 A ATOM 35 F LIG 1 -9.748 -1.795 -5.154 0.00 0.00 -0.204 F ATOM 36 C LIG 1 -7.609 -0.796 -5.326 0.00 0.00 +0.027 A ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 5 22 TORSDOF 9 ENDMDL MODEL 2591 REMARK Name = DCSD002898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.014 A ATOM 2 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.106 A ATOM 3 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.074 S ATOM 4 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.064 A ATOM 5 BR LIG 1 -1.892 -2.476 -0.114 0.00 0.00 -0.042 Br ATOM 6 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.014 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.032 1.095 -4.447 0.00 0.00 +0.347 C ATOM 8 O LIG 1 -1.719 0.715 -5.425 0.00 0.00 -0.244 OA BRANCH 7 9 ATOM 9 O LIG 1 -0.231 2.215 -4.512 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 -0.200 2.948 -5.741 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 2 7 TORSDOF 2 ENDMDL MODEL 2592 REMARK Name = DCSD002899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.060 0.102 -2.517 0.00 0.00 -0.269 NA ATOM 2 C LIG 1 0.574 -1.140 -1.817 0.00 0.00 +0.096 C ATOM 3 C LIG 1 0.869 -0.484 -0.459 0.00 0.00 +0.131 C ATOM 4 C LIG 1 1.775 0.476 -1.245 0.00 0.00 +0.096 C ENDROOT BRANCH 3 5 ATOM 5 N LIG 1 1.553 -1.329 0.493 0.00 0.00 -0.168 N ATOM 6 H LIG 1 1.634 -2.319 0.282 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 2.103 -0.867 1.670 0.00 0.00 +0.421 C ATOM 8 O LIG 1 2.086 0.295 2.061 0.00 0.00 -0.225 OA BRANCH 7 9 ATOM 9 O LIG 1 2.678 -1.904 2.352 0.00 0.00 -0.441 OA BRANCH 9 10 ATOM 10 C LIG 1 3.290 -1.571 3.598 0.00 0.00 +0.138 C ATOM 11 C LIG 1 4.408 -0.562 3.337 0.00 0.00 +0.044 C ATOM 12 C LIG 1 3.858 -2.859 4.191 0.00 0.00 +0.044 C ATOM 13 C LIG 1 2.226 -0.979 4.520 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 3 5 BRANCH 1 14 ATOM 14 C LIG 1 2.052 -0.284 -3.514 0.00 0.00 +0.077 C BRANCH 14 15 ATOM 15 C LIG 1 2.721 0.920 -4.172 0.00 0.00 +0.044 C BRANCH 15 20 ATOM 16 C LIG 1 5.996 -0.036 -5.840 0.00 0.00 +0.006 A ATOM 17 C LIG 1 5.596 -0.194 -7.167 0.00 0.00 +0.080 A ATOM 18 C LIG 1 4.263 0.011 -7.522 0.00 0.00 +0.006 A ATOM 19 C LIG 1 3.330 0.373 -6.551 0.00 0.00 -0.004 A ATOM 20 C LIG 1 3.730 0.531 -5.224 0.00 0.00 -0.021 A ATOM 21 C LIG 1 5.063 0.327 -4.869 0.00 0.00 -0.004 A BRANCH 17 22 ATOM 22 C LIG 1 6.581 -0.576 -8.191 0.00 0.00 +0.388 C ATOM 23 O LIG 1 7.806 -0.758 -7.836 0.00 0.00 -0.241 OA ATOM 24 O LIG 1 6.186 -0.715 -9.409 0.00 0.00 -0.241 OA ENDBRANCH 17 22 ENDBRANCH 15 20 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 2593 REMARK Name = DCSD002900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.341 1.214 -0.140 0.00 0.00 +0.184 C ATOM 2 N LIG 1 -0.106 -0.165 0.277 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -1.311 -0.977 0.165 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -2.282 -0.122 -0.635 0.00 0.00 +0.174 C ATOM 5 C LIG 1 1.078 -0.661 0.800 0.00 0.00 +0.405 C ATOM 6 O LIG 1 1.222 -1.810 1.211 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 -1.856 1.311 -0.310 0.00 0.00 +0.066 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.323 1.549 -1.462 0.00 0.00 +0.383 C ATOM 9 O LIG 1 1.128 2.522 -1.419 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -0.011 0.817 -2.434 0.00 0.00 -0.244 OA ENDBRANCH 1 8 BRANCH 4 11 ATOM 11 O LIG 1 -2.110 -0.391 -2.021 0.00 0.00 -0.221 OA ATOM 12 H LIG 1 -2.395 -1.308 -2.164 0.00 0.00 +0.000 HD ENDBRANCH 4 11 BRANCH 5 13 ATOM 13 O LIG 1 2.073 0.280 0.805 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 3.336 -0.146 1.328 0.00 0.00 +0.138 C ATOM 15 C LIG 1 3.142 -0.568 2.784 0.00 0.00 +0.044 C ATOM 16 C LIG 1 4.295 1.039 1.236 0.00 0.00 +0.044 C ATOM 17 C LIG 1 3.842 -1.315 0.484 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 2594 REMARK Name = DCSD002901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.069 -0.143 -1.814 0.00 0.00 +0.332 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -2.638 -1.205 -2.577 0.00 0.00 -0.175 OA ATOM 3 H LIG 1 -2.642 -1.999 -2.015 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 N LIG 1 -0.735 -0.565 -1.357 0.00 0.00 -0.064 N ATOM 5 H LIG 1 -0.204 -1.187 -1.962 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 C LIG 1 -0.168 -0.210 -0.126 0.00 0.00 +0.457 C ATOM 7 N LIG 1 1.118 -0.674 0.207 0.00 0.00 +0.039 N ATOM 8 H LIG 1 1.484 -0.399 1.118 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 1.999 -1.491 -0.584 0.00 0.00 +0.504 C ATOM 10 O LIG 1 1.726 -1.906 -1.703 0.00 0.00 -0.206 OA BRANCH 6 11 ATOM 11 N LIG 1 -0.873 0.604 0.781 0.00 0.00 +0.039 N ATOM 12 H LIG 1 -1.799 0.906 0.483 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -0.447 1.062 2.077 0.00 0.00 +0.504 C ATOM 14 O LIG 1 0.636 0.787 2.577 0.00 0.00 -0.206 OA BRANCH 13 15 ATOM 15 O LIG 1 -1.413 1.834 2.649 0.00 0.00 -0.428 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.104 2.353 3.947 0.00 0.00 +0.139 C ATOM 17 C LIG 1 -0.872 1.179 4.897 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -2.297 3.188 4.406 0.00 0.00 +0.044 C ATOM 19 C LIG 1 0.149 3.220 3.838 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 11 BRANCH 9 20 ATOM 20 O LIG 1 3.161 -1.727 0.089 0.00 0.00 -0.428 OA BRANCH 20 21 ATOM 21 C LIG 1 4.124 -2.531 -0.601 0.00 0.00 +0.139 C ATOM 22 C LIG 1 3.504 -3.899 -0.880 0.00 0.00 +0.044 C ATOM 23 C LIG 1 5.343 -2.669 0.307 0.00 0.00 +0.044 C ATOM 24 C LIG 1 4.501 -1.827 -1.904 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 9 20 ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 C LIG 1 -2.043 1.132 -2.662 0.00 0.00 +0.104 C BRANCH 25 30 ATOM 26 C LIG 1 0.315 3.757 -1.249 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -0.570 4.577 -0.549 0.00 0.00 +0.055 A ATOM 28 C LIG 1 -1.933 4.279 -0.533 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -2.410 3.162 -1.218 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -1.525 2.342 -1.919 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -0.163 2.640 -1.934 0.00 0.00 -0.004 A BRANCH 27 32 ATOM 32 C LIG 1 -0.073 5.742 0.165 0.00 0.00 +0.265 C ATOM 33 O LIG 1 1.101 5.779 0.574 0.00 0.00 -0.268 OA ATOM 34 N LIG 1 -0.964 6.807 0.342 0.00 0.00 -0.197 N ATOM 35 H LIG 1 -1.891 6.751 -0.067 0.00 0.00 +0.000 HD BRANCH 34 36 ATOM 36 C LIG 1 -0.613 8.040 1.008 0.00 0.00 +0.142 C BRANCH 36 37 ATOM 37 C LIG 1 -0.883 7.978 2.484 0.00 0.00 +0.003 A ATOM 38 C LIG 1 0.169 7.828 3.380 0.00 0.00 +0.018 A ATOM 39 C LIG 1 -0.133 7.775 4.732 0.00 0.00 +0.099 A ATOM 40 N LIG 1 -1.386 7.860 5.231 0.00 0.00 -0.242 NA ATOM 41 C LIG 1 -2.383 8.006 4.330 0.00 0.00 +0.099 A ATOM 42 C LIG 1 -2.187 8.069 2.960 0.00 0.00 +0.018 A ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 13 ENDMDL MODEL 2595 REMARK Name = DCSD002902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.609 4.210 2.091 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -2.324 4.296 1.558 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -1.251 3.704 2.224 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.464 3.026 3.425 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -2.750 2.940 3.958 0.00 0.00 -0.020 A ATOM 6 C LIG 1 -3.823 3.532 3.292 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.100 5.003 0.306 0.00 0.00 +0.265 C ATOM 8 O LIG 1 -3.016 5.115 -0.528 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 -0.831 5.559 0.109 0.00 0.00 -0.197 N ATOM 10 H LIG 1 -0.139 5.493 0.849 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -0.462 6.309 -1.070 0.00 0.00 +0.142 C BRANCH 11 12 ATOM 12 C LIG 1 0.100 5.426 -2.146 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -0.671 5.101 -3.256 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -0.106 4.282 -4.221 0.00 0.00 +0.099 A ATOM 15 N LIG 1 1.147 3.779 -4.148 0.00 0.00 -0.242 NA ATOM 16 C LIG 1 1.866 4.116 -3.054 0.00 0.00 +0.099 A ATOM 17 C LIG 1 1.394 4.928 -2.035 0.00 0.00 +0.018 A ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 18 ATOM 18 C LIG 1 -2.981 2.208 5.257 0.00 0.00 +0.050 C BRANCH 18 19 ATOM 19 C LIG 1 -3.288 0.725 5.059 0.00 0.00 +0.123 C BRANCH 19 20 ATOM 20 N LIG 1 -2.206 0.017 4.414 0.00 0.00 -0.168 N ATOM 21 H LIG 1 -2.206 -0.037 3.400 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 -1.174 -0.591 5.098 0.00 0.00 +0.421 C ATOM 23 O LIG 1 -1.037 -0.612 6.316 0.00 0.00 -0.225 OA BRANCH 22 24 ATOM 24 O LIG 1 -0.311 -1.176 4.211 0.00 0.00 -0.441 OA BRANCH 24 25 ATOM 25 C LIG 1 0.813 -1.847 4.782 0.00 0.00 +0.138 C ATOM 26 C LIG 1 1.637 -0.830 5.571 0.00 0.00 +0.044 C ATOM 27 C LIG 1 1.634 -2.428 3.633 0.00 0.00 +0.044 C ATOM 28 C LIG 1 0.302 -2.960 5.696 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 5 18 TORSDOF 8 ENDMDL MODEL 2596 REMARK Name = DCSD002903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.885 1.081 3.849 0.00 0.00 +0.229 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -3.161 2.044 3.095 0.00 0.00 -0.473 OA BRANCH 2 7 ATOM 3 C LIG 1 -4.810 1.661 -0.158 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -3.787 2.061 -1.018 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -2.554 2.455 -0.498 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -2.344 2.449 0.881 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -3.367 2.050 1.740 0.00 0.00 +0.139 A ATOM 8 C LIG 1 -4.600 1.656 1.221 0.00 0.00 +0.037 A BRANCH 4 9 ATOM 9 C LIG 1 -4.008 2.067 -2.473 0.00 0.00 +0.388 C ATOM 10 O LIG 1 -5.156 1.699 -2.926 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 -3.047 2.441 -3.244 0.00 0.00 -0.241 OA ENDBRANCH 4 9 ENDBRANCH 2 7 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.166 C BRANCH 12 13 ATOM 13 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.165 N ATOM 14 H LIG 1 -1.800 -0.906 4.534 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -0.674 0.820 4.458 0.00 0.00 +0.421 C ATOM 16 O LIG 1 -0.553 2.034 4.583 0.00 0.00 -0.225 OA BRANCH 15 17 ATOM 17 O LIG 1 0.336 -0.024 4.083 0.00 0.00 -0.441 OA BRANCH 17 18 ATOM 18 C LIG 1 1.601 0.588 3.829 0.00 0.00 +0.138 C ATOM 19 C LIG 1 1.436 1.588 2.685 0.00 0.00 +0.044 C ATOM 20 C LIG 1 2.577 -0.519 3.437 0.00 0.00 +0.044 C ATOM 21 C LIG 1 2.067 1.290 5.103 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 7 ENDMDL MODEL 2597 REMARK Name = DCSD002904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.704 1.826 -5.141 0.00 0.00 +0.063 A ATOM 2 S LIG 1 1.725 2.388 -6.431 0.00 0.00 -0.059 S ATOM 3 C LIG 1 0.395 2.480 -5.350 0.00 0.00 +0.145 A ATOM 4 BR LIG 1 -1.330 3.068 -5.923 0.00 0.00 -0.021 Br ATOM 5 N LIG 1 0.627 2.123 -4.106 0.00 0.00 -0.225 NA ATOM 6 C LIG 1 1.951 1.748 -3.988 0.00 0.00 +0.164 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 2.487 1.297 -2.679 0.00 0.00 +0.360 C ATOM 8 O LIG 1 3.647 0.954 -2.513 0.00 0.00 -0.243 OA BRANCH 7 9 ATOM 9 O LIG 1 1.517 1.324 -1.723 0.00 0.00 -0.444 OA BRANCH 9 10 ATOM 10 C LIG 1 1.910 0.913 -0.422 0.00 0.00 +0.209 C ATOM 11 C LIG 1 0.717 1.005 0.506 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 6 7 TORSDOF 3 ENDMDL MODEL 2598 REMARK Name = DCSD002905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.705 1.825 -5.140 0.00 0.00 +0.064 A ATOM 2 S LIG 1 1.725 2.383 -6.433 0.00 0.00 -0.048 S ATOM 3 C LIG 1 0.395 2.473 -5.353 0.00 0.00 +0.201 A ATOM 4 N LIG 1 0.626 2.119 -4.108 0.00 0.00 -0.215 NA ATOM 5 C LIG 1 1.951 1.748 -3.988 0.00 0.00 +0.165 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 -0.811 2.896 -5.818 0.00 0.00 -0.100 N ATOM 7 H LIG 1 -0.959 3.117 -6.808 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -1.642 2.919 -5.216 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 2.487 1.297 -2.679 0.00 0.00 +0.360 C ATOM 10 O LIG 1 3.647 0.954 -2.513 0.00 0.00 -0.243 OA BRANCH 9 11 ATOM 11 O LIG 1 1.517 1.324 -1.723 0.00 0.00 -0.444 OA BRANCH 11 12 ATOM 12 C LIG 1 1.910 0.913 -0.422 0.00 0.00 +0.209 C ATOM 13 C LIG 1 0.717 1.005 0.506 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 5 9 TORSDOF 4 ENDMDL MODEL 2599 REMARK Name = DCSD002906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.545 0.960 0.433 0.00 0.00 -0.271 NA ATOM 2 C LIG 1 -0.087 -0.319 0.977 0.00 0.00 +0.094 C ATOM 3 C LIG 1 -0.136 -1.240 -0.240 0.00 0.00 +0.116 C ATOM 4 C LIG 1 0.009 -0.311 -1.448 0.00 0.00 +0.041 C ATOM 5 C LIG 1 0.137 1.087 -0.855 0.00 0.00 +0.074 C ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 0.883 -2.252 -0.189 0.00 0.00 -0.169 N ATOM 7 H LIG 1 1.794 -2.035 -0.592 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.703 -3.502 0.373 0.00 0.00 +0.421 C ATOM 9 O LIG 1 -0.332 -3.906 0.894 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O LIG 1 1.853 -4.232 0.265 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 1.806 -5.555 0.810 0.00 0.00 +0.138 C ATOM 12 C LIG 1 1.502 -5.456 2.304 0.00 0.00 +0.044 C ATOM 13 C LIG 1 3.174 -6.195 0.582 0.00 0.00 +0.044 C ATOM 14 C LIG 1 0.717 -6.342 0.083 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 -0.262 2.075 1.323 0.00 0.00 +0.077 C BRANCH 15 16 ATOM 16 C LIG 1 -0.959 1.938 2.675 0.00 0.00 +0.044 C BRANCH 16 21 ATOM 17 C LIG 1 0.650 4.151 5.309 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -0.195 5.261 5.294 0.00 0.00 +0.080 A ATOM 19 C LIG 1 -1.289 5.292 4.429 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -1.538 4.214 3.579 0.00 0.00 -0.004 A ATOM 21 C LIG 1 -0.692 3.104 3.595 0.00 0.00 -0.021 A ATOM 22 C LIG 1 0.402 3.073 4.460 0.00 0.00 -0.004 A BRANCH 18 23 ATOM 23 C LIG 1 0.068 6.397 6.190 0.00 0.00 +0.388 C ATOM 24 O LIG 1 1.084 6.343 6.979 0.00 0.00 -0.241 OA ATOM 25 O LIG 1 -0.727 7.410 6.157 0.00 0.00 -0.241 OA ENDBRANCH 18 23 ENDBRANCH 16 21 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 2600 REMARK Name = DCSD002907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.058 2.368 -4.224 0.00 0.00 +0.004 A ATOM 2 C LIG 1 0.959 3.052 -3.559 0.00 0.00 +0.055 A ATOM 3 C LIG 1 1.748 2.388 -2.619 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.520 1.040 -2.346 0.00 0.00 -0.002 A ATOM 5 C LIG 1 0.504 0.355 -3.012 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -0.285 1.019 -3.951 0.00 0.00 -0.002 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.197 4.459 -3.843 0.00 0.00 +0.265 C ATOM 8 O LIG 1 0.882 4.942 -4.944 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 1.766 5.226 -2.820 0.00 0.00 -0.197 N ATOM 10 H LIG 1 1.946 4.796 -1.918 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 2.042 6.640 -2.940 0.00 0.00 +0.142 C BRANCH 11 12 ATOM 12 C LIG 1 3.419 6.900 -3.477 0.00 0.00 +0.003 A ATOM 13 C LIG 1 3.589 7.308 -4.796 0.00 0.00 +0.018 A ATOM 14 C LIG 1 4.880 7.534 -5.243 0.00 0.00 +0.099 A ATOM 15 N LIG 1 5.984 7.384 -4.477 0.00 0.00 -0.242 NA ATOM 16 C LIG 1 5.780 6.986 -3.201 0.00 0.00 +0.099 A ATOM 17 C LIG 1 4.531 6.734 -2.658 0.00 0.00 +0.018 A ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 18 ATOM 18 C LIG 1 0.255 -1.110 -2.714 0.00 0.00 +0.192 C BRANCH 18 19 ATOM 19 C LIG 1 -0.713 -1.374 -1.536 0.00 0.00 +0.114 C ATOM 20 C LIG 1 -2.171 -1.038 -1.850 0.00 0.00 +0.025 C ATOM 21 C LIG 1 -0.285 -0.776 -0.195 0.00 0.00 +0.025 C BRANCH 19 22 ATOM 22 N LIG 1 -0.690 -2.840 -1.339 0.00 0.00 -0.169 N ATOM 23 H LIG 1 -0.425 -3.201 -0.446 0.00 0.00 +0.000 HD ATOM 24 C LIG 1 -1.017 -3.715 -2.328 0.00 0.00 +0.421 C ATOM 25 O LIG 1 -1.361 -3.439 -3.473 0.00 0.00 -0.225 OA BRANCH 24 26 ATOM 26 O LIG 1 -0.899 -4.985 -1.838 0.00 0.00 -0.441 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.208 -6.040 -2.756 0.00 0.00 +0.138 C ATOM 28 C LIG 1 -2.662 -5.886 -3.202 0.00 0.00 +0.044 C ATOM 29 C LIG 1 -1.009 -7.363 -2.021 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -0.260 -5.939 -3.950 0.00 0.00 +0.044 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 19 22 ENDBRANCH 18 19 BRANCH 18 31 ATOM 31 O LIG 1 1.518 -1.743 -2.481 0.00 0.00 -0.216 OA ATOM 32 H LIG 1 2.032 -1.626 -3.293 0.00 0.00 +0.000 HD ENDBRANCH 18 31 ENDBRANCH 5 18 TORSDOF 9 ENDMDL MODEL 2601 REMARK Name = DCSD002908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.885 1.081 3.849 0.00 0.00 +0.229 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -3.161 2.044 3.095 0.00 0.00 -0.473 OA BRANCH 2 5 ATOM 3 C LIG 1 -4.809 1.661 -0.158 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -4.600 1.656 1.221 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -3.367 2.050 1.740 0.00 0.00 +0.139 A ATOM 6 C LIG 1 -2.343 2.448 0.881 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.553 2.453 -0.498 0.00 0.00 +0.083 A ATOM 8 C LIG 1 -3.786 2.059 -1.018 0.00 0.00 +0.007 A BRANCH 7 9 ATOM 9 C LIG 1 -1.472 2.873 -1.405 0.00 0.00 +0.388 C ATOM 10 O LIG 1 -1.691 2.868 -2.674 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 -0.343 3.232 -0.900 0.00 0.00 -0.241 OA ENDBRANCH 7 9 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.166 C BRANCH 12 13 ATOM 13 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.165 N ATOM 14 H LIG 1 -1.800 -0.906 4.534 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -0.674 0.820 4.458 0.00 0.00 +0.421 C ATOM 16 O LIG 1 -0.553 2.034 4.583 0.00 0.00 -0.225 OA BRANCH 15 17 ATOM 17 O LIG 1 0.336 -0.024 4.083 0.00 0.00 -0.441 OA BRANCH 17 18 ATOM 18 C LIG 1 1.601 0.588 3.829 0.00 0.00 +0.138 C ATOM 19 C LIG 1 1.436 1.588 2.685 0.00 0.00 +0.044 C ATOM 20 C LIG 1 2.577 -0.519 3.437 0.00 0.00 +0.044 C ATOM 21 C LIG 1 2.067 1.290 5.103 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 7 ENDMDL MODEL 2602 REMARK Name = DCSD002909 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.834 0.361 -0.625 0.00 0.00 +0.209 C ATOM 2 O LIG 1 1.029 0.616 0.790 0.00 0.00 -0.448 OA ATOM 3 C LIG 1 0.249 -0.302 1.387 0.00 0.00 +0.298 C ATOM 4 N LIG 1 0.439 -0.556 2.669 0.00 0.00 -0.092 N ATOM 5 H LIG 1 1.186 -0.036 3.122 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -0.325 -1.497 3.440 0.00 0.00 +0.429 C ATOM 7 O LIG 1 -1.232 -2.146 2.939 0.00 0.00 -0.224 OA ATOM 8 N LIG 1 -0.661 -0.858 0.598 0.00 0.00 -0.190 N ATOM 9 H LIG 1 -1.300 -1.563 0.949 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.577 -0.254 -0.728 0.00 0.00 +0.121 C ATOM 11 C LIG 1 -0.679 -1.343 -1.788 0.00 0.00 +0.026 C ATOM 12 C LIG 1 -1.730 0.744 -0.843 0.00 0.00 +0.026 C ENDROOT BRANCH 1 17 ATOM 13 C LIG 1 1.897 2.601 -3.503 0.00 0.00 +0.006 A ATOM 14 C LIG 1 1.572 3.864 -3.006 0.00 0.00 +0.080 A ATOM 15 C LIG 1 1.009 3.990 -1.736 0.00 0.00 +0.006 A ATOM 16 C LIG 1 0.770 2.854 -0.963 0.00 0.00 -0.001 A ATOM 17 C LIG 1 1.095 1.592 -1.460 0.00 0.00 +0.019 A ATOM 18 C LIG 1 1.658 1.465 -2.729 0.00 0.00 -0.001 A BRANCH 14 19 ATOM 19 C LIG 1 1.825 5.062 -3.823 0.00 0.00 +0.388 C ATOM 20 O LIG 1 2.346 4.918 -4.991 0.00 0.00 -0.241 OA ATOM 21 O LIG 1 1.516 6.216 -3.341 0.00 0.00 -0.241 OA ENDBRANCH 14 19 ENDBRANCH 1 17 BRANCH 6 22 ATOM 22 O LIG 1 0.098 -1.546 4.732 0.00 0.00 -0.441 OA BRANCH 22 23 ATOM 23 C LIG 1 -0.608 -2.462 5.575 0.00 0.00 +0.138 C ATOM 24 C LIG 1 -2.079 -2.049 5.616 0.00 0.00 +0.044 C ATOM 25 C LIG 1 0.012 -2.377 6.968 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -0.454 -3.869 5.001 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 6 22 TORSDOF 4 ENDMDL MODEL 2603 REMARK Name = DCSD002910 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.133 0.616 5.115 0.00 0.00 -0.134 N ATOM 2 C LIG 1 -0.477 0.767 3.880 0.00 0.00 +0.424 C ATOM 3 O LIG 1 -0.243 1.826 3.304 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 -2.567 3.930 7.321 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -3.214 2.698 7.413 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.742 1.605 6.686 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -1.622 1.745 5.867 0.00 0.00 +0.076 A ATOM 8 C LIG 1 -0.974 2.977 5.774 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -1.447 4.070 6.501 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 N LIG 1 -1.282 -0.706 5.570 0.00 0.00 -0.006 NA ATOM 11 H LIG 1 -0.481 -1.244 5.243 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.254 -0.691 6.588 0.00 0.00 +0.000 HD ENDBRANCH 1 10 BRANCH 2 13 ATOM 13 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 0.555 -0.399 2.069 0.00 0.00 +0.138 C ATOM 15 C LIG 1 -0.382 0.251 1.052 0.00 0.00 +0.044 C ATOM 16 C LIG 1 0.873 -1.837 1.663 0.00 0.00 +0.044 C ATOM 17 C LIG 1 1.840 0.413 2.223 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 2 13 TORSDOF 4 ENDMDL MODEL 2604 REMARK Name = DCSD002911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.608 -1.367 0.189 0.00 0.00 +0.454 C ATOM 2 N LIG 1 2.645 -2.075 -0.557 0.00 0.00 +0.039 N ATOM 3 H LIG 1 1.680 -1.750 -0.498 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.848 -3.218 -1.407 0.00 0.00 +0.504 C ATOM 5 O LIG 1 3.937 -3.744 -1.598 0.00 0.00 -0.206 OA ENDROOT BRANCH 1 6 ATOM 6 N LIG 1 4.957 -1.765 0.148 0.00 0.00 +0.039 N ATOM 7 H LIG 1 5.180 -2.570 -0.436 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 6.077 -1.177 0.833 0.00 0.00 +0.504 C ATOM 9 O LIG 1 5.993 -0.207 1.574 0.00 0.00 -0.206 OA BRANCH 8 10 ATOM 10 O LIG 1 7.224 -1.853 0.534 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C LIG 1 8.413 -1.359 1.159 0.00 0.00 +0.139 C ATOM 12 C LIG 1 8.636 0.084 0.710 0.00 0.00 +0.044 C ATOM 13 C LIG 1 9.572 -2.246 0.708 0.00 0.00 +0.044 C ATOM 14 C LIG 1 8.235 -1.437 2.675 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 N LIG 1 3.228 -0.268 0.972 0.00 0.00 -0.099 N ATOM 16 H LIG 1 3.947 0.222 1.500 0.00 0.00 +0.000 HD BRANCH 15 20 ATOM 17 N LIG 1 1.875 3.052 1.555 0.00 0.00 -0.307 N ATOM 18 C LIG 1 2.222 2.146 2.654 0.00 0.00 +0.094 C ATOM 19 C LIG 1 1.563 0.780 2.440 0.00 0.00 +0.065 C ATOM 20 C LIG 1 1.861 0.193 1.059 0.00 0.00 +0.184 C ATOM 21 C LIG 1 1.539 1.210 -0.040 0.00 0.00 +0.065 C ATOM 22 C LIG 1 2.197 2.567 0.207 0.00 0.00 +0.094 C BRANCH 17 27 ATOM 23 C LIG 1 2.102 6.702 1.208 0.00 0.00 +0.008 A ATOM 24 C LIG 1 1.234 7.115 2.219 0.00 0.00 +0.080 A ATOM 25 C LIG 1 0.581 6.168 3.008 0.00 0.00 +0.008 A ATOM 26 C LIG 1 0.796 4.808 2.785 0.00 0.00 +0.015 A ATOM 27 C LIG 1 1.663 4.394 1.774 0.00 0.00 +0.048 A ATOM 28 C LIG 1 2.317 5.341 0.986 0.00 0.00 +0.015 A BRANCH 24 29 ATOM 29 C LIG 1 1.008 8.550 2.453 0.00 0.00 +0.388 C ATOM 30 O LIG 1 1.623 9.404 1.711 0.00 0.00 -0.241 OA ATOM 31 O LIG 1 0.202 8.905 3.393 0.00 0.00 -0.241 OA ENDBRANCH 24 29 ENDBRANCH 17 27 ENDBRANCH 15 20 ENDBRANCH 1 15 BRANCH 4 32 ATOM 32 O LIG 1 1.665 -3.618 -1.956 0.00 0.00 -0.428 OA BRANCH 32 33 ATOM 33 C LIG 1 1.739 -4.753 -2.825 0.00 0.00 +0.139 C ATOM 34 C LIG 1 2.663 -4.412 -3.994 0.00 0.00 +0.044 C ATOM 35 C LIG 1 0.326 -5.043 -3.324 0.00 0.00 +0.044 C ATOM 36 C LIG 1 2.283 -5.940 -2.030 0.00 0.00 +0.044 C ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 9 ENDMDL MODEL 2605 REMARK Name = DCSD002912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.117 5.152 -2.492 0.00 0.00 +0.006 A ATOM 2 C LIG 1 0.104 4.929 -3.851 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.758 3.770 -4.271 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.191 2.835 -3.331 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.970 3.058 -1.972 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.316 4.216 -1.552 0.00 0.00 +0.015 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 1.398 2.134 -1.044 0.00 0.00 -0.307 N ATOM 8 C LIG 1 2.190 2.537 0.121 0.00 0.00 +0.092 C ATOM 9 C LIG 1 1.801 1.695 1.339 0.00 0.00 +0.043 C ATOM 10 C LIG 1 1.861 0.192 1.060 0.00 0.00 +0.102 C ATOM 11 C LIG 1 1.068 -0.153 -0.203 0.00 0.00 +0.043 C ATOM 12 C LIG 1 1.467 0.712 -1.399 0.00 0.00 +0.092 C BRANCH 10 13 ATOM 13 N LIG 1 3.228 -0.268 0.972 0.00 0.00 -0.170 N ATOM 14 H LIG 1 3.668 -0.288 0.058 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 3.967 -0.679 2.060 0.00 0.00 +0.421 C ATOM 16 O LIG 1 3.576 -0.712 3.223 0.00 0.00 -0.225 OA BRANCH 15 17 ATOM 17 O LIG 1 5.217 -1.052 1.652 0.00 0.00 -0.441 OA BRANCH 17 18 ATOM 18 C LIG 1 6.101 -1.506 2.683 0.00 0.00 +0.138 C ATOM 19 C LIG 1 6.301 -0.372 3.687 0.00 0.00 +0.044 C ATOM 20 C LIG 1 7.427 -1.877 2.021 0.00 0.00 +0.044 C ATOM 21 C LIG 1 5.476 -2.727 3.357 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 2 22 ATOM 22 C LIG 1 -0.348 5.904 -4.831 0.00 0.00 +0.265 C ATOM 23 O LIG 1 -1.305 6.657 -4.577 0.00 0.00 -0.268 OA ATOM 24 N LIG 1 0.355 5.963 -6.040 0.00 0.00 -0.197 N ATOM 25 H LIG 1 1.167 5.369 -6.171 0.00 0.00 +0.000 HD BRANCH 24 26 ATOM 26 C LIG 1 0.043 6.892 -7.101 0.00 0.00 +0.142 C BRANCH 26 27 ATOM 27 C LIG 1 -0.956 6.326 -8.069 0.00 0.00 +0.003 A ATOM 28 C LIG 1 -2.278 6.756 -8.040 0.00 0.00 +0.018 A ATOM 29 C LIG 1 -3.160 6.203 -8.953 0.00 0.00 +0.099 A ATOM 30 N LIG 1 -2.815 5.271 -9.870 0.00 0.00 -0.242 NA ATOM 31 C LIG 1 -1.522 4.877 -9.868 0.00 0.00 +0.099 A ATOM 32 C LIG 1 -0.563 5.369 -8.998 0.00 0.00 +0.018 A ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 2 22 TORSDOF 7 ENDMDL MODEL 2606 REMARK Name = DCSD002913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.368 1.237 1.044 0.00 0.00 -0.096 N ATOM 2 H LIG 1 1.494 2.231 0.864 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.367 0.554 0.338 0.00 0.00 +0.455 C ATOM 4 N LIG 1 -0.797 1.230 -0.077 0.00 0.00 +0.039 N ATOM 5 H LIG 1 -1.494 0.688 -0.586 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.138 2.614 0.129 0.00 0.00 +0.504 C ATOM 7 O LIG 1 -0.424 3.414 0.718 0.00 0.00 -0.206 OA BRANCH 3 8 ATOM 8 N LIG 1 0.526 -0.812 0.044 0.00 0.00 +0.039 N ATOM 9 H LIG 1 1.387 -1.254 0.367 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.378 -1.680 -0.663 0.00 0.00 +0.504 C ATOM 11 O LIG 1 -1.454 -1.319 -1.120 0.00 0.00 -0.206 OA BRANCH 10 12 ATOM 12 O LIG 1 0.138 -2.939 -0.744 0.00 0.00 -0.428 OA BRANCH 12 13 ATOM 13 C LIG 1 -0.674 -3.898 -1.429 0.00 0.00 +0.139 C ATOM 14 C LIG 1 -2.006 -4.026 -0.689 0.00 0.00 +0.044 C ATOM 15 C LIG 1 0.075 -5.229 -1.417 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -0.892 -3.416 -2.863 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 3 8 BRANCH 6 17 ATOM 17 O LIG 1 -2.354 2.891 -0.424 0.00 0.00 -0.428 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.803 4.242 -0.285 0.00 0.00 +0.139 C ATOM 19 C LIG 1 -2.924 4.564 1.204 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -4.164 4.348 -0.969 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -1.789 5.164 -0.960 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 2.232 0.580 2.024 0.00 0.00 +0.220 C BRANCH 22 23 ATOM 23 C LIG 1 1.540 -0.582 2.733 0.00 0.00 +0.055 C BRANCH 23 24 ATOM 24 C LIG 1 0.293 -0.186 3.534 0.00 0.00 +0.071 C BRANCH 24 28 ATOM 25 C LIG 1 0.736 2.486 6.032 0.00 0.00 +0.177 A ATOM 26 N LIG 1 1.631 1.577 6.430 0.00 0.00 -0.073 NA ATOM 27 O LIG 1 1.512 0.533 5.520 0.00 0.00 -0.358 OA ATOM 28 C LIG 1 0.557 0.842 4.606 0.00 0.00 +0.155 A ATOM 29 C LIG 1 0.031 2.075 4.887 0.00 0.00 +0.063 A BRANCH 25 32 ATOM 30 N LIG 1 1.411 3.909 7.887 0.00 0.00 -0.195 N ATOM 31 H LIG 1 2.038 3.161 8.166 0.00 0.00 +0.000 HD ATOM 32 C LIG 1 0.588 3.712 6.760 0.00 0.00 +0.286 C ATOM 33 O LIG 1 -0.258 4.574 6.421 0.00 0.00 -0.267 OA BRANCH 30 34 ATOM 34 C LIG 1 1.366 5.079 8.734 0.00 0.00 +0.142 C BRANCH 34 36 ATOM 35 C LIG 1 3.670 6.030 8.471 0.00 0.00 +0.018 A ATOM 36 C LIG 1 2.301 6.153 8.260 0.00 0.00 +0.003 A ATOM 37 C LIG 1 1.802 7.274 7.607 0.00 0.00 +0.018 A ATOM 38 C LIG 1 2.707 8.237 7.188 0.00 0.00 +0.099 A ATOM 39 N LIG 1 4.043 8.152 7.375 0.00 0.00 -0.242 NA ATOM 40 C LIG 1 4.491 7.048 8.013 0.00 0.00 +0.099 A ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 13 ENDMDL MODEL 2607 REMARK Name = DCSD002914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.809 6.390 2.454 0.00 0.00 +0.006 A ATOM 2 C LIG 1 1.770 6.230 3.452 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.437 5.013 3.590 0.00 0.00 +0.006 A ATOM 4 C LIG 1 2.142 3.955 2.730 0.00 0.00 -0.004 A ATOM 5 C LIG 1 1.180 4.115 1.732 0.00 0.00 -0.021 A ATOM 6 C LIG 1 0.514 5.332 1.594 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.078 7.332 4.349 0.00 0.00 +0.346 C ATOM 8 O LIG 1 1.268 8.206 4.689 0.00 0.00 -0.244 OA BRANCH 7 9 ATOM 9 O LIG 1 3.406 7.280 4.769 0.00 0.00 -0.416 OA BRANCH 9 10 ATOM 10 C LIG 1 3.773 8.312 5.636 0.00 0.00 +0.208 A ATOM 11 C LIG 1 4.279 9.507 5.124 0.00 0.00 +0.206 A ATOM 12 F LIG 1 4.417 9.671 3.801 0.00 0.00 -0.198 F ATOM 13 C LIG 1 4.644 10.538 5.990 0.00 0.00 +0.200 A ATOM 14 F LIG 1 5.130 11.685 5.498 0.00 0.00 -0.199 F ATOM 15 C LIG 1 4.502 10.375 7.368 0.00 0.00 +0.199 A ATOM 16 F LIG 1 4.851 11.365 8.199 0.00 0.00 -0.199 F ATOM 17 C LIG 1 3.995 9.180 7.880 0.00 0.00 +0.200 A ATOM 18 F LIG 1 3.860 9.023 9.203 0.00 0.00 -0.199 F ATOM 19 C LIG 1 3.631 8.149 7.014 0.00 0.00 +0.206 A ATOM 20 F LIG 1 3.143 7.005 7.512 0.00 0.00 -0.198 F ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 21 ATOM 21 C LIG 1 0.860 2.970 0.802 0.00 0.00 +0.044 C BRANCH 21 22 ATOM 22 C LIG 1 -0.262 2.075 1.323 0.00 0.00 +0.077 C BRANCH 22 23 ATOM 23 N LIG 1 -0.545 0.960 0.433 0.00 0.00 -0.271 NA ATOM 24 C LIG 1 -0.986 1.400 -0.892 0.00 0.00 +0.094 C ATOM 25 C LIG 1 -1.571 0.126 -1.493 0.00 0.00 +0.116 C ATOM 26 C LIG 1 -1.994 -0.723 -0.292 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -1.632 0.114 0.928 0.00 0.00 +0.074 C BRANCH 25 28 ATOM 28 N LIG 1 -2.660 0.406 -2.390 0.00 0.00 -0.169 N ATOM 29 H LIG 1 -3.599 0.460 -2.000 0.00 0.00 +0.000 HD ATOM 30 C LIG 1 -2.508 0.605 -3.750 0.00 0.00 +0.421 C ATOM 31 O LIG 1 -1.445 0.570 -4.361 0.00 0.00 -0.225 OA BRANCH 30 32 ATOM 32 O LIG 1 -3.724 0.849 -4.323 0.00 0.00 -0.441 OA BRANCH 32 33 ATOM 33 C LIG 1 -3.715 1.074 -5.737 0.00 0.00 +0.138 C ATOM 34 C LIG 1 -2.852 2.301 -6.028 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -5.157 1.316 -6.174 0.00 0.00 +0.044 C ATOM 36 C LIG 1 -3.146 -0.167 -6.423 0.00 0.00 +0.044 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 25 28 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 5 21 TORSDOF 9 ENDMDL MODEL 2608 REMARK Name = DCSD002915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.368 1.237 1.044 0.00 0.00 -0.091 N ATOM 2 H LIG 1 1.229 2.225 1.244 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.367 0.554 0.338 0.00 0.00 +0.455 C ATOM 4 N LIG 1 -0.797 1.230 -0.077 0.00 0.00 +0.039 N ATOM 5 H LIG 1 -1.494 0.688 -0.586 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.138 2.614 0.129 0.00 0.00 +0.504 C ATOM 7 O LIG 1 -0.424 3.414 0.718 0.00 0.00 -0.206 OA BRANCH 3 8 ATOM 8 N LIG 1 0.526 -0.812 0.044 0.00 0.00 +0.039 N ATOM 9 H LIG 1 1.387 -1.254 0.367 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.378 -1.680 -0.663 0.00 0.00 +0.504 C ATOM 11 O LIG 1 -1.454 -1.319 -1.120 0.00 0.00 -0.206 OA BRANCH 10 12 ATOM 12 O LIG 1 0.138 -2.939 -0.744 0.00 0.00 -0.428 OA BRANCH 12 13 ATOM 13 C LIG 1 -0.674 -3.898 -1.429 0.00 0.00 +0.139 C ATOM 14 C LIG 1 -2.006 -4.026 -0.689 0.00 0.00 +0.044 C ATOM 15 C LIG 1 0.075 -5.229 -1.417 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -0.892 -3.416 -2.863 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 3 8 BRANCH 6 17 ATOM 17 O LIG 1 -2.354 2.891 -0.424 0.00 0.00 -0.428 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.803 4.242 -0.285 0.00 0.00 +0.139 C ATOM 19 C LIG 1 -2.924 4.564 1.204 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -4.164 4.348 -0.969 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -1.789 5.164 -0.960 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 2.596 0.588 1.501 0.00 0.00 +0.267 C BRANCH 22 23 ATOM 23 C LIG 1 3.449 1.587 2.261 0.00 0.00 +0.252 C BRANCH 23 24 ATOM 24 O LIG 1 3.807 2.657 1.396 0.00 0.00 -0.472 OA BRANCH 24 28 ATOM 25 C LIG 1 4.394 6.379 3.158 0.00 0.00 +0.056 A ATOM 26 C LIG 1 3.933 6.295 1.845 0.00 0.00 +0.008 A ATOM 27 C LIG 1 3.736 5.046 1.254 0.00 0.00 +0.037 A ATOM 28 C LIG 1 4.001 3.883 1.976 0.00 0.00 +0.139 A ATOM 29 C LIG 1 4.463 3.968 3.290 0.00 0.00 +0.037 A ATOM 30 C LIG 1 4.659 5.216 3.881 0.00 0.00 +0.008 A BRANCH 25 33 ATOM 31 N LIG 1 3.799 8.714 3.263 0.00 0.00 -0.174 N ATOM 32 H LIG 1 3.138 8.444 2.538 0.00 0.00 +0.000 HD ATOM 33 C LIG 1 4.599 7.681 3.774 0.00 0.00 +0.269 C ATOM 34 O LIG 1 5.448 7.856 4.659 0.00 0.00 -0.268 OA BRANCH 31 39 ATOM 35 C LIG 1 2.938 12.321 3.390 0.00 0.00 +0.022 A ATOM 36 C LIG 1 3.830 12.707 4.377 0.00 0.00 +0.099 A ATOM 37 N LIG 1 4.687 11.864 4.995 0.00 0.00 -0.241 NA ATOM 38 C LIG 1 4.645 10.571 4.602 0.00 0.00 +0.115 A ATOM 39 C LIG 1 3.790 10.084 3.626 0.00 0.00 +0.093 A ATOM 40 C LIG 1 2.923 10.982 3.013 0.00 0.00 +0.020 A ENDBRANCH 31 39 ENDBRANCH 25 33 ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 12 ENDMDL MODEL 2609 REMARK Name = DCSD002916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.504 -4.051 -1.612 0.00 0.00 +0.421 C ATOM 2 O LIG 1 0.333 -3.852 -2.486 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -1.134 -3.070 -0.866 0.00 0.00 -0.169 N ATOM 4 H LIG 1 -1.814 -3.364 -0.166 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -0.951 -5.285 -1.231 0.00 0.00 -0.441 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.377 -6.398 -1.926 0.00 0.00 +0.138 C ATOM 7 C LIG 1 -0.705 -6.264 -3.413 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -0.999 -7.669 -1.351 0.00 0.00 +0.044 C ATOM 9 C LIG 1 1.134 -6.387 -1.698 0.00 0.00 +0.044 C ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 10 ATOM 10 C LIG 1 -0.889 -1.663 -1.020 0.00 0.00 +0.119 C BRANCH 10 11 ATOM 11 C LIG 1 -1.813 -1.015 -2.046 0.00 0.00 +0.026 C BRANCH 11 12 ATOM 12 C LIG 1 -3.289 -1.135 -1.663 0.00 0.00 +0.037 C BRANCH 12 13 ATOM 13 C LIG 1 -4.193 -0.517 -2.720 0.00 0.00 +0.182 C BRANCH 13 14 ATOM 14 O LIG 1 -5.546 -0.674 -2.315 0.00 0.00 -0.220 OA ATOM 15 H LIG 1 -6.095 -0.271 -3.008 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 7 ENDMDL MODEL 2610 REMARK Name = DCSD002917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.043 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.199 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.085 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.205 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.074 A ATOM 6 BR LIG 1 -0.717 0.305 2.836 0.00 0.00 -0.046 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 3.973 -2.190 -0.049 0.00 0.00 -0.286 OA ATOM 9 H LIG 1 4.608 -2.561 0.585 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 4 10 ATOM 10 O LIG 1 1.788 -1.116 4.038 0.00 0.00 -0.286 OA ATOM 11 H LIG 1 2.582 -1.565 4.367 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 2611 REMARK Name = DCSD002918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.015 -0.706 0.751 0.00 0.00 +0.162 C ATOM 2 N LIG 1 0.004 0.538 0.453 0.00 0.00 -0.263 N ATOM 3 C LIG 1 0.010 1.785 1.194 0.00 0.00 +0.136 C ATOM 4 C LIG 1 -0.018 0.480 -1.079 0.00 0.00 +0.369 C ATOM 5 O LIG 1 -0.033 1.494 -1.753 0.00 0.00 -0.243 OA ATOM 6 N LIG 1 -0.015 -0.857 -1.392 0.00 0.00 -0.088 NA ATOM 7 N LIG 1 0.004 -1.550 -0.328 0.00 0.00 -0.129 NA ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.039 -1.184 2.154 0.00 0.00 +0.160 C ATOM 9 CL LIG 1 -1.638 -1.331 2.692 0.00 0.00 -0.105 Cl ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 2612 REMARK Name = DCSD002919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.914 -2.248 2.758 0.00 0.00 -0.212 N ATOM 2 H LIG 1 4.827 -1.846 2.578 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 3.124 -1.109 0.741 0.00 0.00 +0.084 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.081 A ATOM 5 C LIG 1 1.591 -1.613 2.539 0.00 0.00 +0.024 A ATOM 6 C LIG 1 0.551 -1.031 1.815 0.00 0.00 +0.036 A ATOM 7 BR LIG 1 -1.193 -0.978 2.542 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.797 -0.489 0.554 0.00 0.00 +0.007 A ATOM 9 C LIG 1 2.084 -0.527 0.017 0.00 0.00 +0.012 A BRANCH 3 10 ATOM 10 C LIG 1 4.434 -1.138 0.162 0.00 0.00 +0.102 C ATOM 11 N LIG 1 5.495 -1.161 -0.307 0.00 0.00 -0.191 NA ENDBRANCH 3 10 ENDBRANCH 1 4 BRANCH 1 12 ATOM 12 C LIG 1 3.922 -3.287 3.705 0.00 0.00 +0.071 A ATOM 13 C LIG 1 2.981 -4.314 3.623 0.00 0.00 +0.023 A ATOM 14 C LIG 1 2.989 -5.344 4.563 0.00 0.00 +0.077 A ATOM 15 C LIG 1 3.937 -5.347 5.586 0.00 0.00 +0.290 A ATOM 16 C LIG 1 4.878 -4.321 5.669 0.00 0.00 +0.077 A ATOM 17 C LIG 1 4.870 -3.291 4.728 0.00 0.00 +0.023 A BRANCH 15 18 ATOM 18 N LIG 1 3.947 -6.399 6.540 0.00 0.00 +0.081 N ATOM 19 O LIG 1 3.091 -7.312 6.448 0.00 0.00 +0.042 OA ATOM 20 O LIG 1 4.810 -6.386 7.451 0.00 0.00 -0.576 OA ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 2613 REMARK Name = DCSD002920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.082 A ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.095 A ATOM 3 CL LIG 1 -0.553 0.214 2.835 0.00 0.00 -0.079 Cl ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.152 A ATOM 5 F LIG 1 1.776 -1.108 4.016 0.00 0.00 -0.203 F ATOM 6 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.042 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.061 A ATOM 8 CL LIG 1 4.252 -2.339 -0.222 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.023 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -0.236 0.137 -0.217 0.00 0.00 +0.101 C ATOM 11 N LIG 1 -1.081 0.622 -0.848 0.00 0.00 -0.191 NA ENDBRANCH 1 10 TORSDOF 1 ENDMDL MODEL 2614 REMARK Name = DCSD002921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.012 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.059 A ATOM 3 CL LIG 1 4.251 -2.339 -0.223 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.032 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.098 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.075 A ATOM 7 CL LIG 1 -0.585 0.227 2.761 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.014 A ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 1.782 -1.119 4.103 0.00 0.00 -0.185 N ATOM 10 N LIG 1 1.750 0.005 4.856 0.00 0.00 -0.038 NA ATOM 11 N LIG 1 1.738 -0.341 6.084 0.00 0.00 -0.022 NA ATOM 12 N LIG 1 1.763 -1.693 6.140 0.00 0.00 -0.100 N ATOM 13 H LIG 1 1.756 -2.202 7.019 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 1.789 -2.174 4.905 0.00 0.00 +0.225 A BRANCH 14 15 ATOM 15 S LIG 1 1.827 -3.892 4.473 0.00 0.00 -0.007 S ATOM 16 H LIG 1 1.818 -4.393 5.720 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 5 9 TORSDOF 2 ENDMDL MODEL 2615 REMARK Name = DCSD002923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.973 -1.619 -1.464 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.979 -0.792 -0.709 0.00 0.00 +0.110 C ATOM 3 N LIG 1 0.779 -1.147 0.600 0.00 0.00 -0.147 NA ATOM 4 N LIG 1 0.092 -0.461 1.390 0.00 0.00 -0.106 NA ATOM 5 C LIG 1 -0.416 0.760 0.990 0.00 0.00 +0.293 C ATOM 6 O LIG 1 -0.736 1.629 1.802 0.00 0.00 -0.264 OA ATOM 7 C LIG 1 -0.674 0.998 -0.491 0.00 0.00 +0.039 C ATOM 8 C LIG 1 -2.115 0.654 -0.839 0.00 0.00 +0.036 C ATOM 9 C LIG 1 0.299 0.205 -1.288 0.00 0.00 +0.020 C ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 O LIG 1 3.249 -1.506 -0.860 0.00 0.00 -0.343 OA BRANCH 10 11 ATOM 11 C LIG 1 4.228 -2.277 -1.547 0.00 0.00 +0.169 C BRANCH 11 15 ATOM 12 C LIG 1 8.011 -1.810 0.421 0.00 0.00 +0.000 A ATOM 13 C LIG 1 7.145 -2.833 0.808 0.00 0.00 -0.000 A ATOM 14 C LIG 1 5.915 -2.985 0.168 0.00 0.00 -0.002 A ATOM 15 C LIG 1 5.551 -2.114 -0.859 0.00 0.00 +0.007 A ATOM 16 C LIG 1 6.417 -1.091 -1.246 0.00 0.00 -0.002 A ATOM 17 C LIG 1 7.647 -0.939 -0.606 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2616 REMARK Name = DCSD002924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.003 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.042 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.003 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 5.222 -4.634 -1.101 0.00 0.00 +0.234 C ATOM 12 O LIG 1 5.678 -5.781 -1.082 0.00 0.00 -0.283 OA ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 2617 REMARK Name = DCSD002925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.011 A ATOM 2 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.075 A ATOM 4 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.083 S ATOM 5 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.036 A ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 0.151 0.024 0.324 0.00 0.00 +0.235 C ATOM 7 O LIG 1 0.948 0.926 0.629 0.00 0.00 -0.283 OA ENDBRANCH 2 6 BRANCH 3 8 ATOM 8 C LIG 1 -1.826 -2.180 -0.501 0.00 0.00 +0.241 C ATOM 9 O LIG 1 -2.633 -3.043 -0.903 0.00 0.00 -0.283 OA ENDBRANCH 3 8 TORSDOF 2 ENDMDL MODEL 2618 REMARK Name = DCSD002926 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.010 A ATOM 2 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.072 A ATOM 3 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.080 S ATOM 4 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.072 A ATOM 5 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.010 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -1.817 -2.173 -0.490 0.00 0.00 +0.241 C ATOM 7 O LIG 1 -1.469 -2.363 0.695 0.00 0.00 -0.283 OA ENDBRANCH 4 6 BRANCH 2 8 ATOM 8 C LIG 1 -1.031 1.095 -4.448 0.00 0.00 +0.241 C ATOM 9 O LIG 1 -0.389 2.126 -4.741 0.00 0.00 -0.283 OA ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 2619 REMARK Name = DCSD002927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.682 2.021 -1.756 0.00 0.00 +0.001 A ATOM 2 C LIG 1 3.492 1.989 -2.462 0.00 0.00 +0.003 A ATOM 3 C LIG 1 3.442 2.518 -3.763 0.00 0.00 +0.039 A ATOM 4 C LIG 1 2.062 2.347 -4.263 0.00 0.00 +0.196 C ATOM 5 O LIG 1 1.636 2.683 -5.346 0.00 0.00 -0.287 OA ATOM 6 C LIG 1 1.302 1.686 -3.180 0.00 0.00 +0.039 A ATOM 7 C LIG 1 -0.025 1.310 -3.153 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -0.483 0.697 -1.987 0.00 0.00 +0.035 A ATOM 9 BR LIG 1 -2.290 0.149 -1.865 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 0.383 0.480 -0.897 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.726 0.872 -0.951 0.00 0.00 +0.001 A ATOM 12 C LIG 1 4.532 3.082 -4.394 0.00 0.00 +0.010 A ATOM 13 C LIG 1 5.729 3.113 -3.678 0.00 0.00 +0.035 A ATOM 14 BR LIG 1 7.273 3.868 -4.469 0.00 0.00 -0.049 Br ATOM 15 C LIG 1 2.185 1.480 -2.106 0.00 0.00 +0.003 A ATOM 16 C LIG 1 5.804 2.588 -2.374 0.00 0.00 +0.007 A ENDROOT TORSDOF 0 ENDMDL MODEL 2620 REMARK Name = DCSD002928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.933 -0.002 6.329 0.00 0.00 -0.222 N ATOM 2 N LIG 1 3.004 -0.332 7.238 0.00 0.00 -0.063 N ATOM 3 H LIG 1 3.970 -0.465 6.965 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 2.624 -0.461 8.538 0.00 0.00 -0.122 NA ATOM 5 C LIG 1 1.290 -0.212 8.484 0.00 0.00 +0.198 A ATOM 6 C LIG 1 0.838 0.071 7.152 0.00 0.00 +0.125 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.504 -0.252 9.683 0.00 0.00 +0.362 C ATOM 8 O LIG 1 0.944 -0.504 10.825 0.00 0.00 -0.243 OA BRANCH 7 9 ATOM 9 O LIG 1 -0.823 0.025 9.448 0.00 0.00 -0.444 OA BRANCH 9 10 ATOM 10 C LIG 1 -1.713 0.016 10.570 0.00 0.00 +0.209 C ATOM 11 C LIG 1 -3.112 0.342 10.093 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 1 12 ATOM 12 C LIG 1 2.018 0.202 4.887 0.00 0.00 +0.198 C BRANCH 12 13 ATOM 13 C LIG 1 2.641 1.560 4.557 0.00 0.00 +0.198 C ATOM 14 O LIG 1 2.987 2.297 5.494 0.00 0.00 -0.289 OA BRANCH 13 18 ATOM 15 C LIG 1 3.112 2.632 0.478 0.00 0.00 +0.000 A ATOM 16 C LIG 1 3.522 3.510 1.481 0.00 0.00 +0.000 A ATOM 17 C LIG 1 3.368 3.157 2.822 0.00 0.00 +0.003 A ATOM 18 C LIG 1 2.803 1.927 3.159 0.00 0.00 +0.037 A ATOM 19 C LIG 1 2.393 1.050 2.155 0.00 0.00 +0.003 A ATOM 20 C LIG 1 2.548 1.402 0.815 0.00 0.00 +0.000 A ENDBRANCH 13 18 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 2621 REMARK Name = DCSD002929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.526 -1.675 6.088 0.00 0.00 -0.222 N ATOM 2 N LIG 1 -1.227 -2.934 5.450 0.00 0.00 -0.063 N ATOM 3 H LIG 1 -1.491 -3.841 5.815 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 -0.540 -2.826 4.281 0.00 0.00 -0.129 NA ATOM 5 C LIG 1 -0.386 -1.484 4.147 0.00 0.00 +0.119 A ATOM 6 C LIG 1 -0.976 -0.754 5.232 0.00 0.00 +0.118 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.314 -0.845 3.007 0.00 0.00 -0.005 C ATOM 8 C LIG 1 0.415 0.664 3.002 0.00 0.00 +0.028 C ATOM 9 C LIG 1 0.770 1.242 1.629 0.00 0.00 +0.005 C ATOM 10 C LIG 1 1.927 0.474 1.002 0.00 0.00 +0.005 C ATOM 11 C LIG 1 1.581 -1.005 0.840 0.00 0.00 +0.026 C ATOM 12 C LIG 1 0.849 -1.585 2.016 0.00 0.00 -0.029 C ENDBRANCH 5 7 BRANCH 1 13 ATOM 13 C LIG 1 -2.225 -1.462 7.310 0.00 0.00 +0.198 C BRANCH 13 14 ATOM 14 C LIG 1 -3.720 -1.664 7.112 0.00 0.00 +0.198 C ATOM 15 O LIG 1 -4.156 -1.966 6.000 0.00 0.00 -0.289 OA BRANCH 14 19 ATOM 16 C LIG 1 -6.264 -1.156 10.494 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.809 -1.497 9.256 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -5.977 -1.663 8.149 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -4.599 -1.489 8.280 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -4.054 -1.148 9.518 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -4.887 -0.982 10.625 0.00 0.00 +0.000 A ENDBRANCH 14 19 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 2622 REMARK Name = DCSD002930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.848 -7.170 -1.644 0.00 0.00 -0.223 N ATOM 2 N LIG 1 2.565 -7.881 -2.675 0.00 0.00 -0.064 N ATOM 3 H LIG 1 2.161 -8.591 -3.272 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 3.872 -7.524 -2.802 0.00 0.00 -0.129 NA ATOM 5 C LIG 1 4.016 -6.571 -1.847 0.00 0.00 +0.144 A ATOM 6 C LIG 1 2.801 -6.331 -1.123 0.00 0.00 +0.117 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.481 -7.319 -1.274 0.00 0.00 +0.198 C BRANCH 7 8 ATOM 8 C LIG 1 -0.425 -6.654 -2.298 0.00 0.00 +0.198 C ATOM 9 O LIG 1 0.067 -6.089 -3.277 0.00 0.00 -0.289 OA BRANCH 8 13 ATOM 10 C LIG 1 -4.634 -6.835 -1.652 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -4.129 -6.181 -2.775 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -2.751 -6.122 -2.987 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -1.879 -6.717 -2.075 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.385 -7.371 -0.952 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -3.762 -7.430 -0.740 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 5 16 ATOM 16 C LIG 1 5.344 -5.901 -1.650 0.00 0.00 +0.254 C BRANCH 16 17 ATOM 17 O LIG 1 6.225 -6.801 -0.980 0.00 0.00 -0.469 OA BRANCH 17 18 ATOM 18 C LIG 1 7.476 -6.346 -0.694 0.00 0.00 +0.139 A ATOM 19 C LIG 1 8.387 -7.176 -0.040 0.00 0.00 +0.037 A ATOM 20 C LIG 1 9.681 -6.721 0.263 0.00 0.00 +0.003 A ATOM 21 C LIG 1 10.056 -5.407 -0.103 0.00 0.00 +0.000 A ATOM 22 C LIG 1 9.126 -4.585 -0.761 0.00 0.00 +0.003 A ATOM 23 C LIG 1 11.350 -4.952 0.200 0.00 0.00 +0.000 A ATOM 24 C LIG 1 12.261 -5.782 0.854 0.00 0.00 +0.000 A ATOM 25 C LIG 1 11.892 -7.074 1.214 0.00 0.00 +0.000 A ATOM 26 C LIG 1 10.611 -7.543 0.921 0.00 0.00 +0.000 A ATOM 27 C LIG 1 7.845 -5.053 -1.054 0.00 0.00 +0.037 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 5 16 TORSDOF 6 ENDMDL MODEL 2623 REMARK Name = DCSD002931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.175 -1.026 7.628 0.00 0.00 -0.223 N ATOM 2 N LIG 1 -4.744 -2.022 6.678 0.00 0.00 -0.064 N ATOM 3 H LIG 1 -4.984 -3.004 6.724 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 -3.962 -1.543 5.673 0.00 0.00 -0.131 NA ATOM 5 C LIG 1 -3.877 -0.220 5.965 0.00 0.00 +0.123 A ATOM 6 C LIG 1 -4.606 0.128 7.151 0.00 0.00 +0.116 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -5.994 -1.216 8.777 0.00 0.00 +0.198 C BRANCH 7 8 ATOM 8 C LIG 1 -7.449 -1.393 8.373 0.00 0.00 +0.198 C ATOM 9 O LIG 1 -7.763 -1.356 7.181 0.00 0.00 -0.289 OA BRANCH 8 13 ATOM 10 C LIG 1 -10.316 -2.014 11.464 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -10.725 -1.979 10.131 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -9.787 -1.776 9.119 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -8.440 -1.608 9.441 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -8.031 -1.643 10.774 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -8.970 -1.847 11.786 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 5 16 ATOM 16 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.168 C BRANCH 16 17 ATOM 17 N LIG 1 -3.932 1.510 4.241 0.00 0.00 -0.162 N ATOM 18 H LIG 1 -4.207 2.425 4.585 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -4.391 1.116 3.002 0.00 0.00 +0.421 C ATOM 20 O LIG 1 -4.146 0.046 2.454 0.00 0.00 -0.225 OA BRANCH 19 21 ATOM 21 O LIG 1 -5.170 2.102 2.460 0.00 0.00 -0.441 OA BRANCH 21 22 ATOM 22 C LIG 1 -5.716 1.830 1.169 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -4.564 1.612 0.189 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -6.550 3.042 0.758 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -6.593 0.582 1.266 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 16 17 ENDBRANCH 5 16 TORSDOF 7 ENDMDL MODEL 2624 REMARK Name = DCSD002932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.933 -0.002 6.329 0.00 0.00 -0.223 N ATOM 2 N LIG 1 3.005 -0.330 7.238 0.00 0.00 -0.064 N ATOM 3 H LIG 1 3.971 -0.461 6.966 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 2.624 -0.459 8.538 0.00 0.00 -0.129 NA ATOM 5 C LIG 1 1.290 -0.213 8.484 0.00 0.00 +0.144 A ATOM 6 C LIG 1 0.837 0.069 7.152 0.00 0.00 +0.117 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.018 0.202 4.887 0.00 0.00 +0.198 C BRANCH 7 8 ATOM 8 C LIG 1 2.638 1.561 4.557 0.00 0.00 +0.198 C ATOM 9 O LIG 1 2.982 2.300 5.494 0.00 0.00 -0.289 OA BRANCH 8 13 ATOM 10 C LIG 1 3.108 2.634 0.478 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.516 3.513 1.481 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.361 3.160 2.822 0.00 0.00 +0.003 A ATOM 13 C LIG 1 2.800 1.929 3.159 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.392 1.050 2.155 0.00 0.00 +0.003 A ATOM 15 C LIG 1 2.546 1.403 0.815 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 5 16 ATOM 16 C LIG 1 0.484 -0.256 9.715 0.00 0.00 +0.254 C BRANCH 16 17 ATOM 17 O LIG 1 0.272 -1.611 10.117 0.00 0.00 -0.469 OA BRANCH 17 18 ATOM 18 C LIG 1 -0.516 -1.805 11.217 0.00 0.00 +0.139 A ATOM 19 C LIG 1 -0.772 -3.098 11.673 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -1.577 -3.295 12.795 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -2.125 -2.200 13.462 0.00 0.00 -0.022 A ATOM 22 C LIG 1 -2.986 -2.411 14.661 0.00 0.00 +0.031 C ATOM 23 C LIG 1 -1.869 -0.906 13.006 0.00 0.00 -0.001 A ATOM 24 C LIG 1 -1.065 -0.709 11.884 0.00 0.00 +0.037 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 5 16 TORSDOF 6 ENDMDL MODEL 2625 REMARK Name = DCSD002933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.100 4.111 0.00 0.00 +0.124 A ATOM 2 N LIG 1 2.023 -2.241 4.798 0.00 0.00 -0.128 NA ATOM 3 N LIG 1 1.879 -1.851 6.093 0.00 0.00 -0.059 N ATOM 4 H LIG 1 2.019 -2.509 6.850 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 1.521 -0.464 6.265 0.00 0.00 -0.209 N ATOM 6 C LIG 1 1.446 0.001 4.976 0.00 0.00 +0.123 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.885 -1.037 -0.113 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.536 -2.210 0.557 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.494 -2.231 1.951 0.00 0.00 +0.002 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 11 C LIG 1 2.148 0.094 2.006 0.00 0.00 +0.002 A ATOM 12 C LIG 1 2.190 0.115 0.612 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 5 13 ATOM 13 C LIG 1 1.299 0.241 7.483 0.00 0.00 +0.085 A ATOM 14 C LIG 1 1.424 -0.421 8.704 0.00 0.00 +0.019 A ATOM 15 C LIG 1 1.206 0.269 9.897 0.00 0.00 +0.002 A ATOM 16 C LIG 1 0.861 1.621 9.868 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.736 2.282 8.646 0.00 0.00 +0.002 A ATOM 18 C LIG 1 0.955 1.592 7.454 0.00 0.00 +0.019 A ENDBRANCH 5 13 TORSDOF 2 ENDMDL MODEL 2626 REMARK Name = DCSD002934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.706 -5.761 5.706 0.00 0.00 -0.209 N ATOM 2 N LIG 1 -2.670 -4.907 6.357 0.00 0.00 -0.059 N ATOM 3 H LIG 1 -3.124 -5.116 7.237 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 -2.942 -3.752 5.691 0.00 0.00 -0.128 NA ATOM 5 C LIG 1 -2.150 -3.847 4.592 0.00 0.00 +0.124 A ATOM 6 C LIG 1 -1.385 -5.060 4.571 0.00 0.00 +0.123 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -0.250 -9.496 7.006 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.190 -8.808 7.774 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.673 -7.572 7.343 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -1.215 -7.024 6.145 0.00 0.00 +0.085 A ATOM 11 C LIG 1 -0.275 -7.712 5.377 0.00 0.00 +0.019 A ATOM 12 C LIG 1 0.207 -8.948 5.808 0.00 0.00 +0.002 A ENDBRANCH 1 10 BRANCH 5 13 ATOM 13 C LIG 1 -2.136 -2.806 3.603 0.00 0.00 +0.021 A ATOM 14 C LIG 1 -2.386 -1.486 3.977 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -2.372 -0.474 3.016 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 17 C LIG 1 -1.858 -2.105 1.308 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -1.872 -3.116 2.269 0.00 0.00 +0.001 A BRANCH 16 19 ATOM 19 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 20 C LIG 1 -2.384 1.737 1.189 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -0.700 0.389 -0.048 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -3.160 0.040 -0.454 0.00 0.00 +0.004 C ENDBRANCH 16 19 ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 2627 REMARK Name = DCSD002935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.855 -1.173 7.763 0.00 0.00 -0.209 N ATOM 2 N LIG 1 -5.118 -1.851 6.517 0.00 0.00 -0.060 N ATOM 3 H LIG 1 -5.686 -2.684 6.424 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 -4.532 -1.282 5.429 0.00 0.00 -0.131 NA ATOM 5 C LIG 1 -3.877 -0.220 5.965 0.00 0.00 +0.123 A ATOM 6 C LIG 1 -4.054 -0.125 7.385 0.00 0.00 +0.120 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -6.228 -2.195 11.615 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -6.590 -2.974 10.516 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -6.136 -2.636 9.241 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -5.319 -1.519 9.065 0.00 0.00 +0.085 A ATOM 11 C LIG 1 -4.956 -0.741 10.165 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -5.411 -1.079 11.439 0.00 0.00 +0.002 A ENDBRANCH 1 10 BRANCH 5 13 ATOM 13 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.168 C BRANCH 13 14 ATOM 14 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.162 N ATOM 15 H LIG 1 -1.808 -0.422 3.800 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -0.663 0.199 5.399 0.00 0.00 +0.421 C ATOM 17 O LIG 1 -0.531 0.792 6.464 0.00 0.00 -0.225 OA BRANCH 16 18 ATOM 18 O LIG 1 0.344 -0.467 4.755 0.00 0.00 -0.441 OA BRANCH 18 19 ATOM 19 C LIG 1 1.619 -0.448 5.398 0.00 0.00 +0.138 C ATOM 20 C LIG 1 2.080 1.004 5.521 0.00 0.00 +0.044 C ATOM 21 C LIG 1 2.586 -1.246 4.526 0.00 0.00 +0.044 C ATOM 22 C LIG 1 1.478 -1.093 6.775 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 5 ENDMDL MODEL 2628 REMARK Name = DCSD002936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.526 -1.675 6.088 0.00 0.00 -0.209 N ATOM 2 N LIG 1 -1.227 -2.934 5.450 0.00 0.00 -0.059 N ATOM 3 H LIG 1 -1.490 -3.841 5.814 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 -0.540 -2.826 4.281 0.00 0.00 -0.129 NA ATOM 5 C LIG 1 -0.386 -1.484 4.147 0.00 0.00 +0.119 A ATOM 6 C LIG 1 -0.976 -0.754 5.233 0.00 0.00 +0.122 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -3.591 -1.022 9.703 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -3.396 -2.322 9.236 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -2.711 -2.538 8.040 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -2.223 -1.454 7.310 0.00 0.00 +0.085 A ATOM 11 C LIG 1 -2.419 -0.154 7.777 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -3.103 0.062 8.973 0.00 0.00 +0.002 A ENDBRANCH 1 10 BRANCH 5 13 ATOM 13 C LIG 1 0.314 -0.845 3.007 0.00 0.00 -0.005 C ATOM 14 C LIG 1 0.415 0.664 3.002 0.00 0.00 +0.028 C ATOM 15 C LIG 1 0.770 1.242 1.629 0.00 0.00 +0.005 C ATOM 16 C LIG 1 1.927 0.474 1.002 0.00 0.00 +0.005 C ATOM 17 C LIG 1 1.581 -1.005 0.840 0.00 0.00 +0.026 C ATOM 18 C LIG 1 0.848 -1.585 2.016 0.00 0.00 -0.029 C ENDBRANCH 5 13 TORSDOF 2 ENDMDL MODEL 2629 REMARK Name = DCSD002937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.757 -1.099 4.100 0.00 0.00 -0.209 N ATOM 2 N LIG 1 2.768 -0.650 5.026 0.00 0.00 -0.060 N ATOM 3 H LIG 1 3.660 -0.255 4.757 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 2.440 -0.800 6.338 0.00 0.00 -0.133 NA ATOM 5 C LIG 1 1.201 -1.352 6.274 0.00 0.00 +0.101 A ATOM 6 C LIG 1 0.756 -1.547 4.924 0.00 0.00 +0.118 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.883 -1.036 -0.113 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.964 -0.554 0.625 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.922 -0.575 2.019 0.00 0.00 +0.019 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.085 A ATOM 11 C LIG 1 0.718 -1.561 1.938 0.00 0.00 +0.019 A ATOM 12 C LIG 1 0.760 -1.540 0.544 0.00 0.00 +0.002 A ENDBRANCH 1 10 BRANCH 5 13 ATOM 13 C LIG 1 0.478 -1.678 7.514 0.00 0.00 +0.049 C BRANCH 13 14 ATOM 14 C LIG 1 -0.395 -0.510 8.021 0.00 0.00 +0.006 C ATOM 15 C LIG 1 -1.172 -0.862 9.280 0.00 0.00 +0.000 C ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 2630 REMARK Name = DCSD002938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.138 -7.415 -2.775 0.00 0.00 -0.209 N ATOM 2 N LIG 1 2.224 -7.593 -1.346 0.00 0.00 -0.060 N ATOM 3 H LIG 1 1.520 -8.050 -0.779 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 3.353 -7.086 -0.780 0.00 0.00 -0.129 NA ATOM 5 C LIG 1 4.016 -6.571 -1.847 0.00 0.00 +0.145 A ATOM 6 C LIG 1 3.303 -6.755 -3.077 0.00 0.00 +0.122 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -0.956 -8.638 -5.362 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.045 -8.901 -3.995 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -0.021 -8.496 -3.139 0.00 0.00 +0.019 A ATOM 10 C LIG 1 1.092 -7.828 -3.649 0.00 0.00 +0.085 A ATOM 11 C LIG 1 1.181 -7.565 -5.016 0.00 0.00 +0.019 A ATOM 12 C LIG 1 0.157 -7.970 -5.872 0.00 0.00 +0.002 A ENDBRANCH 1 10 BRANCH 5 13 ATOM 13 C LIG 1 5.344 -5.901 -1.650 0.00 0.00 +0.254 C BRANCH 13 14 ATOM 14 O LIG 1 5.136 -4.614 -1.071 0.00 0.00 -0.469 OA BRANCH 14 15 ATOM 15 C LIG 1 6.239 -3.849 -0.847 0.00 0.00 +0.139 A ATOM 16 C LIG 1 6.105 -2.580 -0.283 0.00 0.00 +0.037 A ATOM 17 C LIG 1 7.234 -1.779 -0.045 0.00 0.00 +0.003 A ATOM 18 C LIG 1 8.517 -2.272 -0.385 0.00 0.00 +0.000 A ATOM 19 C LIG 1 8.633 -3.552 -0.951 0.00 0.00 +0.003 A ATOM 20 C LIG 1 9.645 -1.471 -0.147 0.00 0.00 +0.000 A ATOM 21 C LIG 1 9.511 -0.202 0.417 0.00 0.00 +0.000 A ATOM 22 C LIG 1 8.250 0.283 0.750 0.00 0.00 +0.000 A ATOM 23 C LIG 1 7.118 -0.499 0.521 0.00 0.00 +0.000 A ATOM 24 C LIG 1 7.501 -4.334 -1.180 0.00 0.00 +0.037 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 2631 REMARK Name = DCSD002939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.376 0.788 3.512 0.00 0.00 -0.175 N ATOM 2 H LIG 1 0.617 1.413 3.252 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.248 0.380 2.513 0.00 0.00 +0.273 C ATOM 4 O LIG 1 3.199 -0.387 2.629 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.101 C ATOM 6 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.058 C ATOM 7 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 8 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 9 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 10 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 11 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S BRANCH 5 12 ATOM 12 C LIG 1 2.492 2.258 0.663 0.00 0.00 +0.179 C ATOM 13 O LIG 1 1.755 3.199 0.369 0.00 0.00 -0.291 OA ATOM 14 C LIG 1 3.989 2.394 0.534 0.00 0.00 +0.077 C ENDBRANCH 5 12 ENDBRANCH 3 5 BRANCH 1 18 ATOM 15 C LIG 1 1.453 -0.291 7.577 0.00 0.00 +0.000 A ATOM 16 C LIG 1 2.422 -0.787 6.705 0.00 0.00 +0.001 A ATOM 17 C LIG 1 2.397 -0.430 5.357 0.00 0.00 +0.017 A ATOM 18 C LIG 1 1.402 0.424 4.881 0.00 0.00 +0.074 A ATOM 19 C LIG 1 0.433 0.921 5.753 0.00 0.00 +0.017 A ATOM 20 C LIG 1 0.458 0.563 7.101 0.00 0.00 +0.001 A ENDBRANCH 1 18 TORSDOF 3 ENDMDL MODEL 2632 REMARK Name = DCSD002940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.549 1.334 6.652 0.00 0.00 -0.209 N ATOM 2 N LIG 1 1.155 0.025 6.696 0.00 0.00 -0.060 N ATOM 3 H LIG 1 1.818 -0.279 7.398 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 0.767 -0.811 5.695 0.00 0.00 -0.129 NA ATOM 5 C LIG 1 -0.101 -0.046 4.986 0.00 0.00 +0.145 A ATOM 6 C LIG 1 -0.256 1.267 5.543 0.00 0.00 +0.122 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.138 4.558 9.302 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.814 3.355 9.506 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.620 2.288 8.629 0.00 0.00 +0.019 A ATOM 10 C LIG 1 0.749 2.424 7.547 0.00 0.00 +0.085 A ATOM 11 C LIG 1 0.073 3.627 7.343 0.00 0.00 +0.019 A ATOM 12 C LIG 1 0.268 4.694 8.220 0.00 0.00 +0.002 A ENDBRANCH 1 10 BRANCH 5 13 ATOM 13 C LIG 1 -0.772 -0.608 3.767 0.00 0.00 +0.254 C BRANCH 13 14 ATOM 14 O LIG 1 0.170 -0.653 2.696 0.00 0.00 -0.469 OA BRANCH 14 15 ATOM 15 C LIG 1 -0.277 -1.114 1.496 0.00 0.00 +0.139 A ATOM 16 C LIG 1 0.591 -1.183 0.407 0.00 0.00 +0.037 A ATOM 17 C LIG 1 0.132 -1.654 -0.823 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -1.196 -2.057 -0.963 0.00 0.00 -0.022 A ATOM 19 C LIG 1 -1.687 -2.561 -2.278 0.00 0.00 +0.031 C ATOM 20 C LIG 1 -2.065 -1.988 0.126 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -1.605 -1.517 1.356 0.00 0.00 +0.037 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 2633 REMARK Name = DCSD002941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.550 1.347 3.461 0.00 0.00 -0.176 N ATOM 2 H LIG 1 2.504 2.322 3.175 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.248 0.380 2.513 0.00 0.00 +0.273 C ATOM 4 O LIG 1 2.225 -0.836 2.678 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 3.360 -0.379 6.636 0.00 0.00 -0.003 A ATOM 6 C LIG 1 3.623 0.703 7.476 0.00 0.00 -0.022 A ATOM 7 C LIG 1 4.006 0.467 8.899 0.00 0.00 +0.031 C ATOM 8 C LIG 1 3.532 2.005 6.986 0.00 0.00 -0.007 A ATOM 9 C LIG 1 3.176 2.226 5.655 0.00 0.00 -0.007 A ATOM 10 C LIG 1 3.088 3.632 5.155 0.00 0.00 +0.032 C ATOM 11 C LIG 1 2.913 1.144 4.815 0.00 0.00 +0.070 A ATOM 12 C LIG 1 3.004 -0.159 5.306 0.00 0.00 +0.016 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.101 C ATOM 14 C LIG 1 0.614 1.260 0.961 0.00 0.00 +0.058 C ATOM 15 S LIG 1 0.095 1.791 -0.612 0.00 0.00 -0.107 S ATOM 16 C LIG 1 -0.865 3.264 -0.160 0.00 0.00 +0.064 C ATOM 17 C LIG 1 -1.956 2.977 0.866 0.00 0.00 +0.024 C ATOM 18 C LIG 1 -1.408 2.582 2.234 0.00 0.00 +0.064 C ATOM 19 S LIG 1 -0.549 0.984 2.224 0.00 0.00 -0.107 S BRANCH 13 20 ATOM 20 C LIG 1 2.917 1.208 0.089 0.00 0.00 +0.179 C ATOM 21 O LIG 1 3.098 2.344 -0.352 0.00 0.00 -0.291 OA ATOM 22 C LIG 1 3.724 0.048 -0.439 0.00 0.00 +0.077 C ENDBRANCH 13 20 ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 2634 REMARK Name = DCSD002942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.058 C ATOM 2 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 3 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 4 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 6 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ATOM 7 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.101 C ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 2.176 0.430 2.547 0.00 0.00 +0.272 C ATOM 9 O LIG 1 3.105 -0.347 2.760 0.00 0.00 -0.268 OA ATOM 10 N LIG 1 1.299 0.903 3.510 0.00 0.00 -0.180 N ATOM 11 H LIG 1 0.566 1.544 3.219 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 1.366 0.556 4.829 0.00 0.00 +0.052 C ATOM 13 C LIG 1 0.048 0.551 5.548 0.00 0.00 +0.049 C ATOM 14 C LIG 1 2.513 0.239 5.456 0.00 0.00 +0.013 C BRANCH 14 15 ATOM 15 C LIG 1 2.673 -0.138 6.845 0.00 0.00 +0.013 C ATOM 16 C LIG 1 3.863 -0.436 7.375 0.00 0.00 +0.068 C ATOM 17 CL LIG 1 4.064 -0.884 9.018 0.00 0.00 -0.081 Cl ENDBRANCH 14 15 ENDBRANCH 10 12 ENDBRANCH 7 8 BRANCH 7 18 ATOM 18 C LIG 1 2.487 2.256 0.655 0.00 0.00 +0.179 C ATOM 19 O LIG 1 1.746 3.183 0.326 0.00 0.00 -0.291 OA ATOM 20 C LIG 1 3.984 2.394 0.521 0.00 0.00 +0.077 C ENDBRANCH 7 18 TORSDOF 4 ENDMDL MODEL 2635 REMARK Name = DCSD002943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.376 0.788 3.512 0.00 0.00 -0.175 N ATOM 2 H LIG 1 0.617 1.413 3.252 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.248 0.380 2.513 0.00 0.00 +0.273 C ATOM 4 O LIG 1 3.199 -0.387 2.629 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 0.459 0.562 7.101 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.454 -0.292 7.577 0.00 0.00 -0.022 A ATOM 7 C LIG 1 1.481 -0.675 9.018 0.00 0.00 +0.031 C ATOM 8 C LIG 1 2.423 -0.788 6.705 0.00 0.00 -0.003 A ATOM 9 C LIG 1 2.397 -0.430 5.357 0.00 0.00 +0.016 A ATOM 10 C LIG 1 1.402 0.424 4.881 0.00 0.00 +0.074 A ATOM 11 C LIG 1 0.433 0.920 5.753 0.00 0.00 +0.016 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.101 C ATOM 13 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.058 C ATOM 14 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 15 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 16 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 18 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S BRANCH 12 19 ATOM 19 C LIG 1 2.492 2.258 0.663 0.00 0.00 +0.179 C ATOM 20 O LIG 1 1.755 3.199 0.369 0.00 0.00 -0.291 OA ATOM 21 C LIG 1 3.989 2.394 0.534 0.00 0.00 +0.077 C ENDBRANCH 12 19 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2636 REMARK Name = DCSD002944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.376 0.788 3.512 0.00 0.00 -0.176 N ATOM 2 H LIG 1 0.617 1.413 3.252 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.248 0.380 2.513 0.00 0.00 +0.273 C ATOM 4 O LIG 1 3.199 -0.387 2.629 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 1.487 -0.314 7.570 0.00 0.00 -0.000 A ATOM 6 C LIG 1 0.485 0.541 7.113 0.00 0.00 -0.003 A ATOM 7 C LIG 1 0.442 0.910 5.768 0.00 0.00 -0.006 A ATOM 8 C LIG 1 -0.643 1.828 5.307 0.00 0.00 +0.032 C ATOM 9 C LIG 1 1.402 0.424 4.881 0.00 0.00 +0.070 A ATOM 10 C LIG 1 2.405 -0.431 5.338 0.00 0.00 +0.016 A ATOM 11 C LIG 1 2.447 -0.800 6.682 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.101 C ATOM 13 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.058 C ATOM 14 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 15 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 16 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 18 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S BRANCH 12 19 ATOM 19 C LIG 1 2.492 2.258 0.663 0.00 0.00 +0.179 C ATOM 20 O LIG 1 1.755 3.199 0.369 0.00 0.00 -0.291 OA ATOM 21 C LIG 1 3.989 2.394 0.534 0.00 0.00 +0.077 C ENDBRANCH 12 19 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2637 REMARK Name = DCSD002945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.376 0.788 3.512 0.00 0.00 -0.174 N ATOM 2 H LIG 1 0.617 1.413 3.252 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.248 0.380 2.513 0.00 0.00 +0.273 C ATOM 4 O LIG 1 3.199 -0.387 2.629 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 2.465 -0.809 6.666 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.410 -0.431 5.325 0.00 0.00 +0.018 A ATOM 7 C LIG 1 1.402 0.424 4.881 0.00 0.00 +0.084 A ATOM 8 C LIG 1 0.448 0.903 5.779 0.00 0.00 +0.073 A ATOM 9 CL LIG 1 -0.819 1.962 5.272 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 0.502 0.526 7.121 0.00 0.00 +0.013 A ATOM 11 C LIG 1 1.511 -0.330 7.564 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.101 C ATOM 13 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.058 C ATOM 14 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 15 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 16 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 18 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S BRANCH 12 19 ATOM 19 C LIG 1 2.492 2.258 0.663 0.00 0.00 +0.179 C ATOM 20 O LIG 1 1.755 3.199 0.369 0.00 0.00 -0.291 OA ATOM 21 C LIG 1 3.989 2.394 0.534 0.00 0.00 +0.077 C ENDBRANCH 12 19 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2638 REMARK Name = DCSD002946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.376 0.788 3.512 0.00 0.00 -0.172 N ATOM 2 H LIG 1 0.617 1.413 3.252 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.248 0.380 2.513 0.00 0.00 +0.273 C ATOM 4 O LIG 1 3.199 -0.387 2.629 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.101 C ATOM 6 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.058 C ATOM 7 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 8 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 9 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 10 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 11 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S BRANCH 5 12 ATOM 12 C LIG 1 2.492 2.258 0.663 0.00 0.00 +0.179 C ATOM 13 O LIG 1 1.755 3.199 0.369 0.00 0.00 -0.291 OA ATOM 14 C LIG 1 3.989 2.394 0.534 0.00 0.00 +0.077 C ENDBRANCH 5 12 ENDBRANCH 3 5 BRANCH 1 17 ATOM 15 C LIG 1 2.441 -0.798 6.687 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.403 -0.431 5.342 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.402 0.424 4.881 0.00 0.00 +0.107 A ATOM 18 C LIG 1 0.440 0.912 5.765 0.00 0.00 +0.154 A ATOM 19 C LIG 1 0.478 0.545 7.110 0.00 0.00 +0.038 A ATOM 20 C LIG 1 1.479 -0.310 7.571 0.00 0.00 +0.003 A BRANCH 18 21 ATOM 21 O LIG 1 -0.547 1.748 5.334 0.00 0.00 -0.470 OA ATOM 22 C LIG 1 -1.755 1.143 4.878 0.00 0.00 +0.253 C ENDBRANCH 18 21 ENDBRANCH 1 17 TORSDOF 4 ENDMDL MODEL 2639 REMARK Name = DCSD002947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.058 C ATOM 2 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 3 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 4 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 6 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ATOM 7 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.103 C ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 2.248 0.384 2.509 0.00 0.00 +0.288 C ATOM 9 O LIG 1 3.191 -0.387 2.670 0.00 0.00 -0.267 OA ATOM 10 N LIG 1 1.409 0.763 3.530 0.00 0.00 -0.084 N ATOM 11 H LIG 1 1.518 0.442 4.486 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.643 1.394 3.316 0.00 0.00 +0.000 HD ENDBRANCH 7 8 BRANCH 7 13 ATOM 13 C LIG 1 2.486 2.256 0.653 0.00 0.00 +0.179 C ATOM 14 O LIG 1 1.748 3.196 0.355 0.00 0.00 -0.291 OA ATOM 15 C LIG 1 3.983 2.394 0.517 0.00 0.00 +0.077 C ENDBRANCH 7 13 TORSDOF 2 ENDMDL MODEL 2640 REMARK Name = DCSD002948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.081 C ATOM 2 C LIG 1 1.925 2.445 1.308 0.00 0.00 +0.177 C ATOM 3 O LIG 1 1.170 3.215 0.738 0.00 0.00 -0.291 OA ATOM 4 C LIG 1 3.025 2.843 2.263 0.00 0.00 +0.077 C ATOM 5 C LIG 1 3.701 1.534 2.722 0.00 0.00 +0.077 C ATOM 6 C LIG 1 2.975 0.409 2.022 0.00 0.00 +0.177 C ATOM 7 O LIG 1 3.230 -0.777 2.139 0.00 0.00 -0.291 OA ATOM 8 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.056 C ATOM 9 S LIG 1 1.102 -1.469 0.453 0.00 0.00 -0.107 S ATOM 10 C LIG 1 1.170 -1.843 -1.322 0.00 0.00 +0.064 C ATOM 11 C LIG 1 0.036 -1.200 -2.114 0.00 0.00 +0.024 C ATOM 12 C LIG 1 0.118 0.323 -2.155 0.00 0.00 +0.064 C ATOM 13 S LIG 1 -0.143 1.096 -0.535 0.00 0.00 -0.107 S ENDROOT TORSDOF 0 ENDMDL MODEL 2641 REMARK Name = DCSD002949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.081 C ATOM 2 C LIG 1 1.351 1.933 2.175 0.00 0.00 +0.177 C ATOM 3 O LIG 1 0.145 2.153 2.268 0.00 0.00 -0.291 OA ATOM 4 C LIG 1 2.342 2.677 3.042 0.00 0.00 +0.070 C ATOM 5 C LIG 1 3.624 1.883 3.244 0.00 0.00 +0.016 C ATOM 6 C LIG 1 4.290 1.566 1.914 0.00 0.00 +0.070 C ATOM 7 C LIG 1 3.378 0.777 1.002 0.00 0.00 +0.177 C ATOM 8 O LIG 1 3.841 0.044 0.130 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.056 C ATOM 10 S LIG 1 1.684 -0.938 -0.680 0.00 0.00 -0.107 S ATOM 11 C LIG 1 0.832 -0.471 -2.212 0.00 0.00 +0.064 C ATOM 12 C LIG 1 -0.684 -0.399 -2.057 0.00 0.00 +0.024 C ATOM 13 C LIG 1 -1.143 0.730 -1.139 0.00 0.00 +0.064 C ATOM 14 S LIG 1 -0.654 0.485 0.592 0.00 0.00 -0.107 S ENDROOT TORSDOF 0 ENDMDL MODEL 2642 REMARK Name = DCSD002950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.114 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.063 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.291 0.512 2.546 0.00 0.00 +0.184 C ATOM 9 O LIG 1 1.424 0.358 3.409 0.00 0.00 -0.291 OA ATOM 10 C LIG 1 3.739 0.236 2.865 0.00 0.00 +0.078 C ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 C LIG 1 2.455 2.192 0.675 0.00 0.00 +0.104 C ATOM 12 N LIG 1 2.904 3.184 0.273 0.00 0.00 -0.191 NA ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 2643 REMARK Name = DCSD002951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.195 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.088 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.104 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.104 S ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.470 2.246 0.634 0.00 0.00 +0.231 C ATOM 9 O LIG 1 1.764 3.185 0.281 0.00 0.00 -0.283 OA BRANCH 8 13 ATOM 10 C LIG 1 6.706 2.585 0.236 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.936 3.721 0.484 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.551 3.610 0.614 0.00 0.00 +0.003 A ATOM 13 C LIG 1 3.937 2.363 0.496 0.00 0.00 +0.042 A ATOM 14 C LIG 1 4.707 1.227 0.248 0.00 0.00 +0.003 A ATOM 15 C LIG 1 6.092 1.338 0.118 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 1 16 ATOM 16 O LIG 1 2.300 0.548 2.424 0.00 0.00 -0.449 OA BRANCH 16 17 ATOM 17 C LIG 1 2.602 1.516 3.340 0.00 0.00 +0.145 A ATOM 18 C LIG 1 3.877 1.571 3.901 0.00 0.00 +0.037 A ATOM 19 C LIG 1 4.186 2.557 4.838 0.00 0.00 +0.003 A ATOM 20 C LIG 1 3.218 3.488 5.214 0.00 0.00 +0.000 A ATOM 21 C LIG 1 1.942 3.433 4.653 0.00 0.00 +0.003 A ATOM 22 C LIG 1 1.634 2.447 3.716 0.00 0.00 +0.037 A ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 4 ENDMDL MODEL 2644 REMARK Name = DCSD002952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.053 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 1.802 3.440 0.865 0.00 0.00 +0.003 A ATOM 9 C LIG 1 2.469 2.234 0.647 0.00 0.00 +0.004 A ATOM 10 C LIG 1 3.666 2.219 -0.069 0.00 0.00 +0.003 A ATOM 11 C LIG 1 4.197 3.409 -0.566 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.530 4.614 -0.348 0.00 0.00 +0.139 A ATOM 13 C LIG 1 2.332 4.630 0.367 0.00 0.00 +0.037 A BRANCH 12 14 ATOM 14 O LIG 1 4.047 5.776 -0.833 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 5.275 5.688 -1.556 0.00 0.00 +0.253 C ENDBRANCH 12 14 ENDBRANCH 1 9 BRANCH 1 16 ATOM 16 C LIG 1 2.279 0.505 2.552 0.00 0.00 +0.174 C ATOM 17 O LIG 1 1.408 0.357 3.411 0.00 0.00 -0.291 OA ATOM 18 C LIG 1 3.724 0.227 2.881 0.00 0.00 +0.077 C ENDBRANCH 1 16 TORSDOF 3 ENDMDL MODEL 2645 REMARK Name = DCSD002953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.081 C ATOM 2 C LIG 1 3.375 0.799 0.981 0.00 0.00 +0.177 C ATOM 3 O LIG 1 3.834 0.007 0.159 0.00 0.00 -0.291 OA ATOM 4 C LIG 1 4.295 1.590 1.885 0.00 0.00 +0.070 C ATOM 5 C LIG 1 3.696 2.918 2.379 0.00 0.00 +0.015 C ATOM 6 C LIG 1 4.655 3.532 3.418 0.00 0.00 +0.001 C ATOM 7 C LIG 1 3.554 3.921 1.217 0.00 0.00 +0.001 C ATOM 8 C LIG 1 2.338 2.666 3.055 0.00 0.00 +0.070 C ATOM 9 C LIG 1 1.351 1.914 2.188 0.00 0.00 +0.177 C ATOM 10 O LIG 1 0.140 2.045 2.360 0.00 0.00 -0.291 OA ATOM 11 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.056 C ATOM 12 S LIG 1 -0.651 0.547 0.530 0.00 0.00 -0.107 S ATOM 13 C LIG 1 -1.248 -1.156 0.715 0.00 0.00 +0.064 C ATOM 14 C LIG 1 -0.778 -2.081 -0.403 0.00 0.00 +0.024 C ATOM 15 C LIG 1 0.728 -2.321 -0.394 0.00 0.00 +0.064 C ATOM 16 S LIG 1 1.690 -0.833 -0.783 0.00 0.00 -0.107 S ENDROOT TORSDOF 0 ENDMDL MODEL 2646 REMARK Name = DCSD002954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.376 0.788 3.512 0.00 0.00 -0.175 N ATOM 2 H LIG 1 0.617 1.413 3.252 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.248 0.380 2.513 0.00 0.00 +0.273 C ATOM 4 O LIG 1 3.199 -0.387 2.629 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.101 C ATOM 6 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.058 C ATOM 7 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 8 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 9 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 10 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 11 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S BRANCH 5 12 ATOM 12 C LIG 1 2.492 2.258 0.663 0.00 0.00 +0.179 C ATOM 13 O LIG 1 1.755 3.199 0.369 0.00 0.00 -0.291 OA ATOM 14 C LIG 1 3.989 2.394 0.534 0.00 0.00 +0.077 C ENDBRANCH 5 12 ENDBRANCH 3 5 BRANCH 1 16 ATOM 15 C LIG 1 0.433 0.921 5.753 0.00 0.00 +0.020 A ATOM 16 C LIG 1 1.402 0.424 4.881 0.00 0.00 +0.074 A ATOM 17 C LIG 1 2.397 -0.430 5.357 0.00 0.00 +0.020 A ATOM 18 C LIG 1 2.423 -0.787 6.705 0.00 0.00 +0.038 A ATOM 19 C LIG 1 1.453 -0.291 7.577 0.00 0.00 +0.139 A ATOM 20 C LIG 1 0.459 0.563 7.101 0.00 0.00 +0.038 A BRANCH 19 21 ATOM 21 O LIG 1 1.478 -0.640 8.892 0.00 0.00 -0.471 OA ATOM 22 C LIG 1 0.458 -0.097 9.728 0.00 0.00 +0.253 C ENDBRANCH 19 21 ENDBRANCH 1 16 TORSDOF 4 ENDMDL MODEL 2647 REMARK Name = DCSD002955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.085 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.056 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.227 0.533 2.568 0.00 0.00 +0.177 C ATOM 9 O LIG 1 1.325 0.415 3.398 0.00 0.00 -0.291 OA ATOM 10 C LIG 1 3.654 0.216 2.936 0.00 0.00 +0.077 C ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 C LIG 1 2.436 2.238 0.577 0.00 0.00 +0.199 C ATOM 12 O LIG 1 3.466 2.261 -0.090 0.00 0.00 -0.286 OA BRANCH 11 16 ATOM 13 C LIG 1 0.260 5.857 1.214 0.00 0.00 +0.000 A ATOM 14 C LIG 1 1.435 5.873 0.464 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.146 4.691 0.255 0.00 0.00 +0.003 A ATOM 16 C LIG 1 1.681 3.493 0.798 0.00 0.00 +0.039 A ATOM 17 C LIG 1 0.506 3.477 1.548 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -0.205 4.659 1.756 0.00 0.00 +0.000 A ENDBRANCH 11 16 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 2648 REMARK Name = DCSD002956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.056 C ATOM 2 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 3 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 4 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 6 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ATOM 7 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.081 C ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 2.265 0.471 2.545 0.00 0.00 +0.177 C ATOM 9 O LIG 1 2.800 -0.630 2.682 0.00 0.00 -0.291 OA ATOM 10 C LIG 1 1.954 1.314 3.759 0.00 0.00 +0.077 C ENDBRANCH 7 8 BRANCH 7 11 ATOM 11 C LIG 1 2.488 2.260 0.651 0.00 0.00 +0.177 C ATOM 12 O LIG 1 1.746 3.189 0.328 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 3.984 2.406 0.512 0.00 0.00 +0.077 C ENDBRANCH 7 11 TORSDOF 2 ENDMDL MODEL 2649 REMARK Name = DCSD002957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.059 C ATOM 2 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 3 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 4 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 6 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ATOM 7 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.122 C ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 2.492 2.257 0.663 0.00 0.00 +0.181 C ATOM 9 O LIG 1 1.757 3.188 0.332 0.00 0.00 -0.291 OA ATOM 10 C LIG 1 3.990 2.390 0.534 0.00 0.00 +0.077 C ENDBRANCH 7 8 BRANCH 7 11 ATOM 11 C LIG 1 2.184 0.422 2.530 0.00 0.00 +0.345 C ATOM 12 O LIG 1 3.088 -0.359 2.789 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 1.298 0.944 3.420 0.00 0.00 -0.445 OA BRANCH 13 14 ATOM 14 C LIG 1 1.462 0.521 4.778 0.00 0.00 +0.209 C ATOM 15 C LIG 1 0.404 1.188 5.632 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 7 11 TORSDOF 4 ENDMDL MODEL 2650 REMARK Name = DCSD002958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.063 C ATOM 2 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 3 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 4 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 6 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ATOM 7 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.162 C ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 2.220 0.425 2.517 0.00 0.00 +0.349 C ATOM 9 O LIG 1 1.587 0.679 3.532 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 O LIG 1 3.326 -0.362 2.435 0.00 0.00 -0.441 OA ATOM 11 C LIG 1 3.772 -0.934 3.669 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 7 8 BRANCH 7 12 ATOM 12 C LIG 1 2.446 2.235 0.601 0.00 0.00 +0.349 C ATOM 13 O LIG 1 1.759 3.183 0.250 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 3.799 2.141 0.503 0.00 0.00 -0.441 OA ATOM 15 C LIG 1 4.458 3.276 -0.070 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 7 12 TORSDOF 4 ENDMDL MODEL 2651 REMARK Name = DCSD002959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.063 C ATOM 2 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 3 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 4 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 6 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ATOM 7 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.162 C ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 2.220 0.425 2.517 0.00 0.00 +0.349 C ATOM 9 O LIG 1 1.587 0.679 3.532 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 O LIG 1 3.326 -0.362 2.435 0.00 0.00 -0.445 OA BRANCH 10 11 ATOM 11 C LIG 1 3.772 -0.934 3.669 0.00 0.00 +0.209 C ATOM 12 C LIG 1 5.003 -1.774 3.407 0.00 0.00 +0.051 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 7 8 BRANCH 7 13 ATOM 13 C LIG 1 2.446 2.235 0.601 0.00 0.00 +0.349 C ATOM 14 O LIG 1 1.759 3.183 0.250 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 3.799 2.141 0.503 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 4.458 3.276 -0.070 0.00 0.00 +0.209 C ATOM 17 C LIG 1 5.948 3.014 -0.108 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 7 13 TORSDOF 6 ENDMDL MODEL 2652 REMARK Name = DCSD002960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.550 1.347 3.461 0.00 0.00 -0.175 N ATOM 2 H LIG 1 2.504 2.322 3.175 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.248 0.380 2.513 0.00 0.00 +0.273 C ATOM 4 O LIG 1 2.225 -0.836 2.678 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.101 C ATOM 6 C LIG 1 0.614 1.260 0.961 0.00 0.00 +0.058 C ATOM 7 S LIG 1 0.095 1.791 -0.612 0.00 0.00 -0.107 S ATOM 8 C LIG 1 -0.865 3.264 -0.160 0.00 0.00 +0.064 C ATOM 9 C LIG 1 -1.956 2.977 0.866 0.00 0.00 +0.024 C ATOM 10 C LIG 1 -1.408 2.582 2.234 0.00 0.00 +0.064 C ATOM 11 S LIG 1 -0.549 0.984 2.224 0.00 0.00 -0.107 S BRANCH 5 12 ATOM 12 C LIG 1 2.917 1.208 0.089 0.00 0.00 +0.179 C ATOM 13 O LIG 1 3.098 2.344 -0.352 0.00 0.00 -0.291 OA ATOM 14 C LIG 1 3.724 0.048 -0.439 0.00 0.00 +0.077 C ENDBRANCH 5 12 ENDBRANCH 3 5 BRANCH 1 16 ATOM 15 C LIG 1 3.172 2.239 5.639 0.00 0.00 +0.020 A ATOM 16 C LIG 1 2.913 1.144 4.815 0.00 0.00 +0.074 A ATOM 17 C LIG 1 3.010 -0.151 5.324 0.00 0.00 +0.020 A ATOM 18 C LIG 1 3.366 -0.351 6.658 0.00 0.00 +0.038 A ATOM 19 C LIG 1 3.626 0.744 7.482 0.00 0.00 +0.139 A ATOM 20 C LIG 1 3.529 2.039 6.973 0.00 0.00 +0.038 A BRANCH 19 21 ATOM 21 O LIG 1 3.974 0.548 8.783 0.00 0.00 -0.475 OA BRANCH 21 22 ATOM 22 C LIG 1 3.454 -0.614 9.428 0.00 0.00 +0.205 C ATOM 23 C LIG 1 3.301 -0.331 10.907 0.00 0.00 +0.051 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 1 16 TORSDOF 5 ENDMDL MODEL 2653 REMARK Name = DCSD002961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.757 -1.100 4.070 0.00 0.00 -0.179 N ATOM 2 H LIG 1 1.121 -0.428 4.517 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.476 -1.924 4.945 0.00 0.00 +0.251 C ATOM 4 O LIG 1 3.291 -2.793 4.652 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 1.882 -1.039 -0.113 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.677 -1.940 0.596 0.00 0.00 +0.001 A ATOM 7 C LIG 1 2.635 -1.960 1.990 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.799 -1.080 2.676 0.00 0.00 +0.073 A ATOM 9 C LIG 1 1.003 -0.179 1.967 0.00 0.00 +0.017 A ATOM 10 C LIG 1 1.045 -0.159 0.573 0.00 0.00 +0.001 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 2.145 -1.632 6.388 0.00 0.00 +0.122 C ATOM 12 C LIG 1 0.955 -2.340 6.966 0.00 0.00 +0.017 C ATOM 13 C LIG 1 2.341 -2.751 7.368 0.00 0.00 +0.017 C BRANCH 11 14 ATOM 14 C LIG 1 2.411 -0.259 6.879 0.00 0.00 +0.159 C ATOM 15 O LIG 1 1.512 0.452 7.324 0.00 0.00 -0.296 OA ATOM 16 C LIG 1 3.835 0.222 6.804 0.00 0.00 +0.073 C ENDBRANCH 11 14 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 2654 REMARK Name = DCSD002962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.000 -2.204 -0.065 0.00 0.00 -0.179 N ATOM 2 H LIG 1 4.889 -2.242 0.447 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.026 -2.739 -1.361 0.00 0.00 +0.251 C ATOM 4 O LIG 1 3.098 -2.803 -2.160 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 3.086 -1.147 1.906 0.00 0.00 +0.020 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.074 A ATOM 7 C LIG 1 1.677 -1.541 -0.017 0.00 0.00 +0.020 A ATOM 8 C LIG 1 0.598 -0.968 0.657 0.00 0.00 +0.038 A ATOM 9 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 10 C LIG 1 2.007 -0.574 2.579 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 -0.050 0.549 3.936 0.00 0.00 +0.253 C ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 5.393 -3.265 -1.721 0.00 0.00 +0.122 C ATOM 14 C LIG 1 5.704 -4.675 -1.313 0.00 0.00 +0.017 C ATOM 15 C LIG 1 5.450 -4.349 -2.756 0.00 0.00 +0.017 C BRANCH 13 16 ATOM 16 C LIG 1 6.517 -2.299 -1.702 0.00 0.00 +0.159 C ATOM 17 O LIG 1 7.490 -2.455 -0.966 0.00 0.00 -0.296 OA ATOM 18 C LIG 1 6.408 -1.116 -2.626 0.00 0.00 +0.073 C ENDBRANCH 13 16 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 2655 REMARK Name = DCSD002963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 6.555 -3.344 5.609 0.00 0.00 -0.176 N ATOM 2 H LIG 1 6.883 -4.298 5.420 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 5.903 -2.706 4.547 0.00 0.00 +0.251 C ATOM 4 O LIG 1 5.432 -1.573 4.533 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 6.647 -1.039 8.485 0.00 0.00 +0.002 A ATOM 6 C LIG 1 6.396 -1.553 7.213 0.00 0.00 +0.020 A ATOM 7 C LIG 1 6.814 -2.844 6.887 0.00 0.00 +0.107 A ATOM 8 C LIG 1 7.483 -3.620 7.833 0.00 0.00 +0.154 A ATOM 9 C LIG 1 7.734 -3.105 9.105 0.00 0.00 +0.038 A ATOM 10 C LIG 1 7.316 -1.815 9.431 0.00 0.00 +0.003 A BRANCH 8 11 ATOM 11 O LIG 1 7.900 -4.883 7.535 0.00 0.00 -0.470 OA ATOM 12 C LIG 1 9.209 -5.020 6.987 0.00 0.00 +0.253 C ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 C LIG 1 5.825 -3.590 3.328 0.00 0.00 +0.122 C ATOM 14 C LIG 1 4.701 -3.325 2.370 0.00 0.00 +0.017 C ATOM 15 C LIG 1 4.665 -4.539 3.251 0.00 0.00 +0.017 C BRANCH 13 16 ATOM 16 C LIG 1 7.106 -4.053 2.744 0.00 0.00 +0.159 C ATOM 17 O LIG 1 7.379 -5.249 2.653 0.00 0.00 -0.296 OA ATOM 18 C LIG 1 8.058 -2.988 2.270 0.00 0.00 +0.073 C ENDBRANCH 13 16 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 2656 REMARK Name = DCSD002964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.000 -2.204 -0.065 0.00 0.00 -0.179 N ATOM 2 H LIG 1 4.890 -2.239 0.446 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.026 -2.739 -1.360 0.00 0.00 +0.251 C ATOM 4 O LIG 1 3.097 -2.805 -2.159 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 3.086 -1.148 1.906 0.00 0.00 +0.018 A ATOM 6 C LIG 1 2.921 -1.632 0.609 0.00 0.00 +0.073 A ATOM 7 C LIG 1 1.676 -1.546 -0.015 0.00 0.00 +0.018 A ATOM 8 C LIG 1 0.597 -0.975 0.660 0.00 0.00 +0.013 A ATOM 9 C LIG 1 0.762 -0.490 1.957 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 -0.570 0.215 2.789 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 2.007 -0.577 2.580 0.00 0.00 +0.013 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 5.394 -3.262 -1.722 0.00 0.00 +0.122 C ATOM 13 C LIG 1 5.708 -4.672 -1.314 0.00 0.00 +0.017 C ATOM 14 C LIG 1 5.452 -4.348 -2.756 0.00 0.00 +0.017 C BRANCH 12 15 ATOM 15 C LIG 1 6.516 -2.294 -1.705 0.00 0.00 +0.159 C ATOM 16 O LIG 1 7.490 -2.448 -0.970 0.00 0.00 -0.296 OA ATOM 17 C LIG 1 6.403 -1.112 -2.629 0.00 0.00 +0.073 C ENDBRANCH 12 15 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2657 REMARK Name = DCSD002965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.933 -2.256 2.694 0.00 0.00 -0.178 N ATOM 2 H LIG 1 4.048 -1.979 3.674 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.855 -3.193 2.214 0.00 0.00 +0.251 C ATOM 4 O LIG 1 4.918 -3.667 1.084 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 1.631 -1.411 -0.053 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.675 -1.995 0.665 0.00 0.00 +0.018 A ATOM 7 C LIG 1 2.877 -1.653 2.003 0.00 0.00 +0.084 A ATOM 8 C LIG 1 2.036 -0.729 2.621 0.00 0.00 +0.073 A ATOM 9 CL LIG 1 2.252 -0.274 4.274 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 0.992 -0.146 1.903 0.00 0.00 +0.013 A ATOM 11 C LIG 1 0.790 -0.487 0.566 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 5.842 -3.599 3.279 0.00 0.00 +0.122 C ATOM 13 C LIG 1 5.432 -4.718 4.191 0.00 0.00 +0.017 C ATOM 14 C LIG 1 6.474 -4.952 3.137 0.00 0.00 +0.017 C BRANCH 12 15 ATOM 15 C LIG 1 6.681 -2.529 3.868 0.00 0.00 +0.159 C ATOM 16 O LIG 1 6.650 -2.273 5.071 0.00 0.00 -0.296 OA ATOM 17 C LIG 1 7.571 -1.768 2.922 0.00 0.00 +0.073 C ENDBRANCH 12 15 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2658 REMARK Name = DCSD002966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.739 -1.090 4.072 0.00 0.00 -0.179 N ATOM 2 H LIG 1 1.097 -0.416 4.503 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.447 -1.907 4.960 0.00 0.00 +0.251 C ATOM 4 O LIG 1 3.267 -2.777 4.683 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 1.949 -1.088 -0.110 0.00 0.00 -0.000 A ATOM 6 C LIG 1 1.096 -0.196 0.540 0.00 0.00 -0.003 A ATOM 7 C LIG 1 1.021 -0.191 1.933 0.00 0.00 -0.006 A ATOM 8 C LIG 1 0.099 0.775 2.602 0.00 0.00 +0.032 C ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.069 A ATOM 10 C LIG 1 2.653 -1.971 2.026 0.00 0.00 +0.016 A ATOM 11 C LIG 1 2.728 -1.975 0.633 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 2.096 -1.606 6.396 0.00 0.00 +0.122 C ATOM 13 C LIG 1 0.899 -2.311 6.962 0.00 0.00 +0.017 C ATOM 14 C LIG 1 2.280 -2.718 7.386 0.00 0.00 +0.017 C BRANCH 12 15 ATOM 15 C LIG 1 2.354 -0.230 6.881 0.00 0.00 +0.159 C ATOM 16 O LIG 1 1.448 0.484 7.309 0.00 0.00 -0.296 OA ATOM 17 C LIG 1 3.779 0.252 6.823 0.00 0.00 +0.073 C ENDBRANCH 12 15 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2659 REMARK Name = DCSD002967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.315 0.089 2.629 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -0.900 0.735 2.086 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.704 -0.103 3.962 0.00 0.00 +0.251 C ATOM 4 O LIG 1 -0.163 -0.816 4.800 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 2.075 -0.743 -0.057 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 7 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.031 C ATOM 8 C LIG 1 2.688 -1.945 1.947 0.00 0.00 -0.003 A ATOM 9 C LIG 1 1.609 -1.372 2.620 0.00 0.00 +0.016 A ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.073 A ATOM 11 C LIG 1 0.997 -0.170 0.616 0.00 0.00 +0.016 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 -1.930 0.704 4.308 0.00 0.00 +0.122 C ATOM 13 C LIG 1 -3.260 0.077 4.005 0.00 0.00 +0.017 C ATOM 14 C LIG 1 -2.788 0.186 5.425 0.00 0.00 +0.017 C BRANCH 12 15 ATOM 15 C LIG 1 -1.836 2.175 4.165 0.00 0.00 +0.159 C ATOM 16 O LIG 1 -2.576 2.799 3.405 0.00 0.00 -0.296 OA ATOM 17 C LIG 1 -0.788 2.870 4.992 0.00 0.00 +0.073 C ENDBRANCH 12 15 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2660 REMARK Name = DCSD002968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.701 2.746 3.190 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -2.234 2.580 4.088 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.090 1.599 2.488 0.00 0.00 +0.251 C ATOM 4 O LIG 1 -3.655 1.544 1.401 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 -3.676 5.704 1.219 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -3.226 6.737 2.040 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -3.419 8.157 1.625 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -2.598 6.443 3.251 0.00 0.00 -0.007 A ATOM 9 C LIG 1 -2.420 5.116 3.639 0.00 0.00 -0.007 A ATOM 10 C LIG 1 -1.747 4.830 4.943 0.00 0.00 +0.032 C ATOM 11 C LIG 1 -2.870 4.082 2.818 0.00 0.00 +0.069 A ATOM 12 C LIG 1 -3.498 4.376 1.608 0.00 0.00 +0.016 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 -2.725 0.339 3.232 0.00 0.00 +0.122 C ATOM 14 C LIG 1 -3.554 -0.879 2.948 0.00 0.00 +0.017 C ATOM 15 C LIG 1 -3.708 -0.154 4.253 0.00 0.00 +0.017 C BRANCH 13 16 ATOM 16 C LIG 1 -1.289 0.118 3.527 0.00 0.00 +0.159 C ATOM 17 O LIG 1 -0.877 0.009 4.680 0.00 0.00 -0.296 OA ATOM 18 C LIG 1 -0.361 0.037 2.345 0.00 0.00 +0.073 C ENDBRANCH 13 16 ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 2661 REMARK Name = DCSD002969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.000 -2.204 -0.065 0.00 0.00 -0.179 N ATOM 2 H LIG 1 3.974 -2.157 -1.091 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 5.122 -2.842 0.482 0.00 0.00 +0.251 C ATOM 4 O LIG 1 5.371 -3.023 1.669 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.020 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.074 A ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.020 A ATOM 8 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 9 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 10 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.475 OA BRANCH 11 12 ATOM 12 C LIG 1 -0.645 -0.494 3.871 0.00 0.00 +0.205 C ATOM 13 C LIG 1 -2.130 -0.304 4.095 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 14 ATOM 14 C LIG 1 6.066 -3.328 -0.589 0.00 0.00 +0.122 C ATOM 15 C LIG 1 7.080 -2.344 -1.094 0.00 0.00 +0.017 C ATOM 16 C LIG 1 7.509 -3.474 -0.204 0.00 0.00 +0.017 C BRANCH 14 17 ATOM 17 C LIG 1 5.534 -4.304 -1.569 0.00 0.00 +0.159 C ATOM 18 O LIG 1 5.508 -4.060 -2.774 0.00 0.00 -0.296 OA ATOM 19 C LIG 1 5.025 -5.608 -1.016 0.00 0.00 +0.073 C ENDBRANCH 14 17 ENDBRANCH 3 14 TORSDOF 5 ENDMDL MODEL 2662 REMARK Name = DCSD002970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.093 -0.150 -2.804 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -0.533 -1.011 -2.486 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.760 0.492 -1.915 0.00 0.00 +0.251 C ATOM 4 O LIG 1 1.387 1.533 -2.086 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 -1.648 -0.114 -6.172 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -1.100 1.053 -6.705 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -1.458 1.479 -8.089 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -0.219 1.821 -5.944 0.00 0.00 -0.003 A ATOM 9 C LIG 1 0.115 1.421 -4.650 0.00 0.00 +0.016 A ATOM 10 C LIG 1 -0.432 0.255 -4.117 0.00 0.00 +0.073 A ATOM 11 C LIG 1 -1.314 -0.513 -4.878 0.00 0.00 +0.016 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 0.854 -0.249 -0.636 0.00 0.00 +0.122 C ATOM 13 C LIG 1 -0.195 0.047 0.396 0.00 0.00 +0.017 C ATOM 14 C LIG 1 1.207 0.549 0.585 0.00 0.00 +0.017 C BRANCH 12 15 ATOM 15 C LIG 1 1.370 -1.663 -0.695 0.00 0.00 +0.158 C ATOM 16 O LIG 1 0.680 -2.607 -0.312 0.00 0.00 -0.296 OA BRANCH 15 17 ATOM 17 C LIG 1 2.772 -1.840 -1.248 0.00 0.00 +0.065 C ATOM 18 C LIG 1 3.223 -3.290 -1.245 0.00 0.00 +0.008 C ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 2663 REMARK Name = DCSD002971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.333 -0.988 0.605 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.874 -0.277 1.170 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.251 C ATOM 4 O LIG 1 -2.985 -1.438 -1.611 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -3.611 -4.403 2.700 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -3.828 -4.306 1.325 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.404 -3.174 0.630 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.763 -2.137 1.310 0.00 0.00 +0.073 A ATOM 9 C LIG 1 -2.547 -2.234 2.684 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -2.971 -3.367 3.379 0.00 0.00 +0.001 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.122 C ATOM 12 C LIG 1 -2.604 1.730 -0.347 0.00 0.00 +0.016 C ATOM 13 C LIG 1 -2.875 2.810 -1.387 0.00 0.00 +0.001 C ATOM 14 C LIG 1 -3.147 2.016 -2.650 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -2.101 0.907 -2.608 0.00 0.00 +0.016 C BRANCH 11 16 ATOM 16 C LIG 1 -0.412 0.656 -0.780 0.00 0.00 +0.159 C ATOM 17 O LIG 1 0.042 1.478 0.013 0.00 0.00 -0.296 OA ATOM 18 C LIG 1 0.471 -0.349 -1.469 0.00 0.00 +0.073 C ENDBRANCH 11 16 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 2664 REMARK Name = DCSD002972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.264 -1.218 -1.782 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -3.350 -0.641 -2.616 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.251 C ATOM 4 O LIG 1 -2.223 -1.254 0.328 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -4.737 -2.775 -2.934 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -3.981 -2.438 -1.811 0.00 0.00 +0.074 A ATOM 7 C LIG 1 -3.931 -3.302 -0.718 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -4.638 -4.504 -0.747 0.00 0.00 +0.038 A ATOM 9 C LIG 1 -5.394 -4.842 -1.869 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -5.443 -3.978 -2.963 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 -6.083 -6.016 -1.898 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 -6.835 -6.298 -3.076 0.00 0.00 +0.253 C ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.122 C ATOM 14 C LIG 1 -0.995 0.478 -2.367 0.00 0.00 +0.016 C ATOM 15 C LIG 1 0.281 1.244 -2.038 0.00 0.00 +0.001 C ATOM 16 C LIG 1 0.470 0.983 -0.557 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -0.941 1.097 0.010 0.00 0.00 +0.016 C BRANCH 13 18 ATOM 18 C LIG 1 -2.958 1.619 -1.373 0.00 0.00 +0.159 C ATOM 19 O LIG 1 -3.063 2.184 -2.461 0.00 0.00 -0.296 OA ATOM 20 C LIG 1 -3.902 1.910 -0.238 0.00 0.00 +0.073 C ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 2665 REMARK Name = DCSD002973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.264 -1.218 -1.782 0.00 0.00 -0.176 N ATOM 2 H LIG 1 -3.350 -0.641 -2.616 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.251 C ATOM 4 O LIG 1 -2.223 -1.254 0.328 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.622 -4.498 -0.725 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -3.921 -3.292 -0.710 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -3.981 -2.438 -1.811 0.00 0.00 +0.107 A ATOM 8 C LIG 1 -4.740 -2.789 -2.927 0.00 0.00 +0.154 A ATOM 9 C LIG 1 -5.441 -3.995 -2.942 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -5.382 -4.850 -1.840 0.00 0.00 +0.003 A BRANCH 8 11 ATOM 11 O LIG 1 -4.811 -1.969 -4.013 0.00 0.00 -0.470 OA ATOM 12 C LIG 1 -5.856 -0.999 -4.024 0.00 0.00 +0.253 C ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.122 C ATOM 14 C LIG 1 -0.995 0.478 -2.367 0.00 0.00 +0.016 C ATOM 15 C LIG 1 0.281 1.244 -2.038 0.00 0.00 +0.001 C ATOM 16 C LIG 1 0.470 0.983 -0.557 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -0.941 1.097 0.010 0.00 0.00 +0.016 C BRANCH 13 18 ATOM 18 C LIG 1 -2.958 1.619 -1.373 0.00 0.00 +0.159 C ATOM 19 O LIG 1 -3.063 2.184 -2.461 0.00 0.00 -0.296 OA ATOM 20 C LIG 1 -3.902 1.910 -0.238 0.00 0.00 +0.073 C ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 2666 REMARK Name = DCSD002974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.333 -0.988 0.605 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.874 -0.277 1.170 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.251 C ATOM 4 O LIG 1 -2.985 -1.438 -1.611 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -2.547 -2.234 2.684 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.763 -2.137 1.310 0.00 0.00 +0.073 A ATOM 7 C LIG 1 -3.403 -3.174 0.630 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -3.827 -4.307 1.324 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -3.611 -4.403 2.699 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 -4.134 -5.801 3.556 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 -2.971 -3.367 3.379 0.00 0.00 +0.013 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.122 C ATOM 13 C LIG 1 -2.604 1.730 -0.347 0.00 0.00 +0.016 C ATOM 14 C LIG 1 -2.875 2.810 -1.387 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -3.147 2.016 -2.650 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -2.101 0.907 -2.608 0.00 0.00 +0.016 C BRANCH 12 17 ATOM 17 C LIG 1 -0.412 0.656 -0.780 0.00 0.00 +0.159 C ATOM 18 O LIG 1 0.042 1.478 0.013 0.00 0.00 -0.296 OA ATOM 19 C LIG 1 0.471 -0.349 -1.469 0.00 0.00 +0.073 C ENDBRANCH 12 17 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2667 REMARK Name = DCSD002975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.333 -0.988 0.605 0.00 0.00 -0.178 N ATOM 2 H LIG 1 -1.874 -0.277 1.170 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.251 C ATOM 4 O LIG 1 -2.985 -1.438 -1.611 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.837 -4.301 1.264 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.400 -3.155 0.600 0.00 0.00 +0.018 A ATOM 7 C LIG 1 -2.763 -2.137 1.310 0.00 0.00 +0.084 A ATOM 8 C LIG 1 -2.562 -2.266 2.684 0.00 0.00 +0.073 A ATOM 9 CL LIG 1 -1.781 -1.028 3.603 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -2.999 -3.412 3.349 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -3.636 -4.430 2.639 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.122 C ATOM 13 C LIG 1 -2.604 1.730 -0.347 0.00 0.00 +0.016 C ATOM 14 C LIG 1 -2.875 2.810 -1.387 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -3.147 2.016 -2.650 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -2.101 0.907 -2.608 0.00 0.00 +0.016 C BRANCH 12 17 ATOM 17 C LIG 1 -0.412 0.656 -0.780 0.00 0.00 +0.159 C ATOM 18 O LIG 1 0.042 1.478 0.013 0.00 0.00 -0.296 OA ATOM 19 C LIG 1 0.471 -0.349 -1.469 0.00 0.00 +0.073 C ENDBRANCH 12 17 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2668 REMARK Name = DCSD002976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.333 -0.988 0.605 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.874 -0.277 1.170 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.251 C ATOM 4 O LIG 1 -2.985 -1.438 -1.611 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -3.626 -4.419 2.663 0.00 0.00 -0.000 A ATOM 6 C LIG 1 -2.988 -3.394 3.361 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -2.556 -2.253 2.684 0.00 0.00 -0.006 A ATOM 8 C LIG 1 -1.875 -1.171 3.457 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -2.763 -2.137 1.310 0.00 0.00 +0.069 A ATOM 10 C LIG 1 -3.402 -3.163 0.612 0.00 0.00 +0.016 A ATOM 11 C LIG 1 -3.833 -4.303 1.289 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.122 C ATOM 13 C LIG 1 -2.604 1.730 -0.347 0.00 0.00 +0.016 C ATOM 14 C LIG 1 -2.875 2.810 -1.387 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -3.147 2.016 -2.650 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -2.101 0.907 -2.608 0.00 0.00 +0.016 C BRANCH 12 17 ATOM 17 C LIG 1 -0.412 0.656 -0.780 0.00 0.00 +0.159 C ATOM 18 O LIG 1 0.042 1.478 0.013 0.00 0.00 -0.296 OA ATOM 19 C LIG 1 0.471 -0.349 -1.469 0.00 0.00 +0.073 C ENDBRANCH 12 17 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2669 REMARK Name = DCSD002977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.333 -0.988 0.605 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.874 -0.277 1.170 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.251 C ATOM 4 O LIG 1 -2.985 -1.438 -1.611 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 -2.972 -3.367 3.379 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -3.612 -4.403 2.699 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -4.066 -5.614 3.441 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -3.828 -4.306 1.324 0.00 0.00 -0.003 A ATOM 9 C LIG 1 -3.404 -3.173 0.629 0.00 0.00 +0.016 A ATOM 10 C LIG 1 -2.763 -2.137 1.310 0.00 0.00 +0.073 A ATOM 11 C LIG 1 -2.547 -2.234 2.684 0.00 0.00 +0.016 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.122 C ATOM 13 C LIG 1 -2.604 1.730 -0.347 0.00 0.00 +0.016 C ATOM 14 C LIG 1 -2.875 2.810 -1.387 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -3.147 2.016 -2.650 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -2.101 0.907 -2.608 0.00 0.00 +0.016 C BRANCH 12 17 ATOM 17 C LIG 1 -0.412 0.656 -0.780 0.00 0.00 +0.159 C ATOM 18 O LIG 1 0.042 1.478 0.013 0.00 0.00 -0.296 OA ATOM 19 C LIG 1 0.471 -0.349 -1.469 0.00 0.00 +0.073 C ENDBRANCH 12 17 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2670 REMARK Name = DCSD002978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.264 -1.218 -1.782 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -3.350 -0.641 -2.616 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.251 C ATOM 4 O LIG 1 -2.223 -1.254 0.328 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 -4.618 -4.495 -0.718 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -5.380 -4.851 -1.831 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -6.130 -6.140 -1.841 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -5.442 -4.000 -2.935 0.00 0.00 -0.007 A ATOM 9 C LIG 1 -4.742 -2.793 -2.925 0.00 0.00 -0.007 A ATOM 10 C LIG 1 -4.829 -1.899 -4.119 0.00 0.00 +0.032 C ATOM 11 C LIG 1 -3.981 -2.438 -1.811 0.00 0.00 +0.069 A ATOM 12 C LIG 1 -3.919 -3.289 -0.708 0.00 0.00 +0.016 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.122 C ATOM 14 C LIG 1 -0.995 0.478 -2.367 0.00 0.00 +0.016 C ATOM 15 C LIG 1 0.281 1.244 -2.038 0.00 0.00 +0.001 C ATOM 16 C LIG 1 0.470 0.983 -0.557 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -0.941 1.097 0.010 0.00 0.00 +0.016 C BRANCH 13 18 ATOM 18 C LIG 1 -2.958 1.619 -1.373 0.00 0.00 +0.159 C ATOM 19 O LIG 1 -3.063 2.184 -2.461 0.00 0.00 -0.296 OA ATOM 20 C LIG 1 -3.902 1.910 -0.238 0.00 0.00 +0.073 C ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 2671 REMARK Name = DCSD002979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.264 -1.218 -1.782 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -3.350 -0.641 -2.616 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.251 C ATOM 4 O LIG 1 -2.223 -1.254 0.328 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -4.737 -2.775 -2.934 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -3.981 -2.438 -1.811 0.00 0.00 +0.074 A ATOM 7 C LIG 1 -3.931 -3.302 -0.718 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -4.638 -4.504 -0.747 0.00 0.00 +0.038 A ATOM 9 C LIG 1 -5.394 -4.842 -1.869 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -5.443 -3.978 -2.963 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 -6.083 -6.016 -1.898 0.00 0.00 -0.475 OA BRANCH 11 12 ATOM 12 C LIG 1 -7.284 -6.045 -2.668 0.00 0.00 +0.205 C ATOM 13 C LIG 1 -8.238 -7.047 -2.055 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 14 ATOM 14 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.122 C ATOM 15 C LIG 1 -0.995 0.478 -2.367 0.00 0.00 +0.016 C ATOM 16 C LIG 1 0.281 1.244 -2.038 0.00 0.00 +0.001 C ATOM 17 C LIG 1 0.470 0.983 -0.557 0.00 0.00 +0.001 C ATOM 18 C LIG 1 -0.941 1.097 0.010 0.00 0.00 +0.016 C BRANCH 14 19 ATOM 19 C LIG 1 -2.958 1.619 -1.373 0.00 0.00 +0.159 C ATOM 20 O LIG 1 -3.063 2.184 -2.461 0.00 0.00 -0.296 OA ATOM 21 C LIG 1 -3.902 1.910 -0.238 0.00 0.00 +0.073 C ENDBRANCH 14 19 ENDBRANCH 3 14 TORSDOF 5 ENDMDL MODEL 2672 REMARK Name = DCSD002980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.034 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.012 A ATOM 5 C LIG 1 1.770 -1.111 4.168 0.00 0.00 +0.034 C ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.135 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.036 -2.224 -0.089 0.00 0.00 +0.145 A ATOM 9 O LIG 1 3.982 -2.151 -1.445 0.00 0.00 -0.450 OA ATOM 10 C LIG 1 5.105 -2.755 -1.912 0.00 0.00 +0.187 A ATOM 11 C LIG 1 5.876 -3.214 -0.870 0.00 0.00 +0.044 A ATOM 12 C LIG 1 5.182 -2.869 0.314 0.00 0.00 +0.041 A BRANCH 10 13 ATOM 13 C LIG 1 5.293 -2.813 -3.322 0.00 0.00 +0.271 C ATOM 14 O LIG 1 4.491 -2.344 -4.160 0.00 0.00 -0.280 OA ENDBRANCH 10 13 ENDBRANCH 2 8 BRANCH 6 15 ATOM 15 O LIG 1 -0.296 0.082 2.597 0.00 0.00 -0.472 OA ATOM 16 C LIG 1 -1.310 0.667 1.782 0.00 0.00 +0.253 C ENDBRANCH 6 15 TORSDOF 3 ENDMDL MODEL 2673 REMARK Name = DCSD002981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.013 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.114 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.145 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.036 -2.224 -0.089 0.00 0.00 +0.145 A ATOM 8 O LIG 1 3.982 -2.150 -1.445 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 5.106 -2.754 -1.912 0.00 0.00 +0.187 A ATOM 10 C LIG 1 5.877 -3.213 -0.869 0.00 0.00 +0.044 A ATOM 11 C LIG 1 5.182 -2.869 0.315 0.00 0.00 +0.041 A BRANCH 9 12 ATOM 12 C LIG 1 5.295 -2.812 -3.321 0.00 0.00 +0.271 C ATOM 13 O LIG 1 4.492 -2.343 -4.160 0.00 0.00 -0.280 OA ENDBRANCH 9 12 ENDBRANCH 2 7 BRANCH 4 14 ATOM 14 C LIG 1 1.770 -1.110 4.149 0.00 0.00 +0.391 C ATOM 15 O LIG 1 0.769 -0.577 4.758 0.00 0.00 -0.240 OA ATOM 16 O LIG 1 2.746 -1.668 4.775 0.00 0.00 -0.240 OA ENDBRANCH 4 14 BRANCH 5 17 ATOM 17 O LIG 1 -0.298 0.081 2.595 0.00 0.00 -0.471 OA ATOM 18 C LIG 1 -1.310 0.666 1.778 0.00 0.00 +0.253 C ENDBRANCH 5 17 TORSDOF 4 ENDMDL MODEL 2674 REMARK Name = DCSD002982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.272 0.067 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.037 -2.223 -0.088 0.00 0.00 +0.145 A ATOM 9 O LIG 1 4.992 -2.776 0.705 0.00 0.00 -0.450 OA ATOM 10 C LIG 1 5.945 -3.275 -0.125 0.00 0.00 +0.187 A ATOM 11 C LIG 1 5.609 -3.047 -1.439 0.00 0.00 +0.044 A ATOM 12 C LIG 1 4.370 -2.363 -1.415 0.00 0.00 +0.041 A BRANCH 10 13 ATOM 13 C LIG 1 7.071 -3.916 0.463 0.00 0.00 +0.271 C ATOM 14 O LIG 1 7.242 -4.050 1.696 0.00 0.00 -0.280 OA ENDBRANCH 10 13 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 2675 REMARK Name = DCSD002983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.272 0.067 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.037 -2.223 -0.088 0.00 0.00 +0.030 A ATOM 9 S LIG 1 4.360 -3.890 0.131 0.00 0.00 -0.084 S ATOM 10 C LIG 1 5.705 -3.825 -0.926 0.00 0.00 +0.072 A ATOM 11 C LIG 1 5.901 -2.559 -1.434 0.00 0.00 +0.010 A ATOM 12 C LIG 1 4.935 -1.631 -0.949 0.00 0.00 +0.007 A BRANCH 10 13 ATOM 13 C LIG 1 6.455 -5.013 -1.172 0.00 0.00 +0.241 C ATOM 14 O LIG 1 7.450 -5.072 -1.925 0.00 0.00 -0.283 OA ENDBRANCH 10 13 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 2676 REMARK Name = DCSD002984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.846 -0.279 3.627 0.00 0.00 +0.147 A ATOM 2 O LIG 1 2.989 -0.887 4.834 0.00 0.00 -0.450 OA ATOM 3 C LIG 1 4.161 -0.441 5.358 0.00 0.00 +0.187 A ATOM 4 C LIG 1 4.767 0.447 4.499 0.00 0.00 +0.044 A ATOM 5 C LIG 1 3.913 0.552 3.375 0.00 0.00 +0.041 A ENDROOT BRANCH 1 10 ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 8 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 9 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.102 A ATOM 10 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.054 A ATOM 11 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.006 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 4.550 -0.933 6.635 0.00 0.00 +0.271 C ATOM 13 O LIG 1 5.602 -0.603 7.227 0.00 0.00 -0.280 OA ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 2677 REMARK Name = DCSD002985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.016 A ATOM 3 C LIG 1 -0.376 0.120 2.711 0.00 0.00 +0.031 C ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.032 A ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.134 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.012 A ATOM 7 C LIG 1 4.067 -2.242 -0.129 0.00 0.00 +0.034 C ATOM 8 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -1.133 -0.317 -1.160 0.00 0.00 +0.041 A ATOM 10 C LIG 1 -0.254 0.147 -0.208 0.00 0.00 +0.145 A ATOM 11 O LIG 1 -0.462 1.468 0.030 0.00 0.00 -0.450 OA ATOM 12 C LIG 1 -1.484 1.853 -0.778 0.00 0.00 +0.187 A ATOM 13 C LIG 1 -1.932 0.792 -1.530 0.00 0.00 +0.044 A BRANCH 12 14 ATOM 14 C LIG 1 -1.903 3.212 -0.721 0.00 0.00 +0.271 C ATOM 15 O LIG 1 -1.392 4.077 0.026 0.00 0.00 -0.280 OA ENDBRANCH 12 14 ENDBRANCH 1 10 BRANCH 5 16 ATOM 16 O LIG 1 3.881 -2.230 2.721 0.00 0.00 -0.472 OA ATOM 17 C LIG 1 4.973 -1.395 3.099 0.00 0.00 +0.253 C ENDBRANCH 5 16 TORSDOF 3 ENDMDL MODEL 2678 REMARK Name = DCSD002986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.159 0.841 -2.558 0.00 0.00 +0.041 A ATOM 2 C LIG 1 2.077 0.590 -1.748 0.00 0.00 +0.146 A ATOM 3 O LIG 1 0.916 0.774 -2.430 0.00 0.00 -0.450 OA ATOM 4 C LIG 1 1.262 1.148 -3.690 0.00 0.00 +0.187 A ATOM 5 C LIG 1 2.630 1.204 -3.819 0.00 0.00 +0.044 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 0.215 1.407 -4.619 0.00 0.00 +0.271 C ATOM 7 O LIG 1 0.398 1.758 -5.806 0.00 0.00 -0.280 OA ENDBRANCH 4 6 BRANCH 2 8 ATOM 8 C LIG 1 2.097 0.175 -0.334 0.00 0.00 +0.044 C ATOM 9 C LIG 1 1.005 -0.079 0.401 0.00 0.00 +0.085 C BRANCH 9 10 ATOM 10 C LIG 1 1.156 -0.500 1.812 0.00 0.00 +0.342 C ATOM 11 O LIG 1 2.217 -0.644 2.398 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 -0.091 -0.689 2.321 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 -0.141 -1.101 3.691 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 2 8 TORSDOF 4 ENDMDL MODEL 2679 REMARK Name = DCSD002987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.736 3.484 -5.369 0.00 0.00 +0.255 C ATOM 2 O LIG 1 -0.457 3.531 -5.636 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 1.331 2.860 -4.291 0.00 0.00 -0.213 N ATOM 4 C LIG 1 2.705 3.024 -4.329 0.00 0.00 +0.329 C ATOM 5 O LIG 1 3.531 2.601 -3.530 0.00 0.00 -0.250 OA ATOM 6 N LIG 1 2.991 3.778 -5.470 0.00 0.00 -0.178 N ATOM 7 H LIG 1 3.931 4.048 -5.745 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 1.813 4.130 -6.212 0.00 0.00 +0.202 C ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 0.598 2.130 -3.259 0.00 0.00 +0.084 C ATOM 10 C LIG 1 0.824 2.789 -1.894 0.00 0.00 +0.020 C ATOM 11 C LIG 1 0.134 2.008 -0.777 0.00 0.00 +0.002 C ATOM 12 C LIG 1 0.564 0.544 -0.766 0.00 0.00 +0.000 C ATOM 13 C LIG 1 0.351 -0.116 -2.126 0.00 0.00 +0.002 C ATOM 14 C LIG 1 1.041 0.663 -3.244 0.00 0.00 +0.020 C ENDBRANCH 3 9 TORSDOF 1 ENDMDL MODEL 2680 REMARK Name = DCSD002988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.064 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.173 A ATOM 4 F LIG 1 3.865 -2.221 2.710 0.00 0.00 -0.202 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.201 A ATOM 6 F LIG 1 1.763 -1.103 4.015 0.00 0.00 -0.199 F ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.168 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.033 -2.225 -0.092 0.00 0.00 +0.148 A ATOM 10 O LIG 1 4.340 -1.657 -1.288 0.00 0.00 -0.450 OA ATOM 11 C LIG 1 5.400 -2.346 -1.786 0.00 0.00 +0.187 A ATOM 12 C LIG 1 5.773 -3.349 -0.921 0.00 0.00 +0.044 A ATOM 13 C LIG 1 4.886 -3.270 0.179 0.00 0.00 +0.041 A BRANCH 11 14 ATOM 14 C LIG 1 5.923 -1.945 -3.047 0.00 0.00 +0.271 C ATOM 15 O LIG 1 6.894 -2.494 -3.615 0.00 0.00 -0.280 OA ENDBRANCH 11 14 ENDBRANCH 2 9 BRANCH 7 16 ATOM 16 O LIG 1 -0.289 0.077 2.610 0.00 0.00 -0.473 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.935 1.180 1.977 0.00 0.00 +0.206 C ATOM 18 C LIG 1 -1.515 2.089 3.040 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 7 16 TORSDOF 4 ENDMDL MODEL 2681 REMARK Name = DCSD002989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.446 1.185 1.124 0.00 0.00 +0.202 A ATOM 2 N LIG 1 0.510 2.095 0.651 0.00 0.00 -0.204 NA ATOM 3 C LIG 1 -0.504 1.706 -0.069 0.00 0.00 +0.192 A ATOM 4 C LIG 1 -0.575 0.253 -0.337 0.00 0.00 +0.152 A ATOM 5 N LIG 1 -1.480 -0.371 -1.023 0.00 0.00 -0.219 NA ATOM 6 C LIG 1 -1.031 -1.792 -0.947 0.00 0.00 +0.180 C ATOM 7 N LIG 1 0.213 -1.817 -0.138 0.00 0.00 -0.292 N ATOM 8 C LIG 1 0.468 -0.619 0.211 0.00 0.00 +0.168 A ATOM 9 N LIG 1 1.483 -0.108 0.952 0.00 0.00 -0.205 NA ENDROOT BRANCH 3 10 ATOM 10 N LIG 1 -1.479 2.512 -0.583 0.00 0.00 -0.105 N ATOM 11 H LIG 1 -1.431 3.491 -0.403 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -2.206 2.095 -1.121 0.00 0.00 +0.000 HD ENDBRANCH 3 10 BRANCH 7 13 ATOM 13 C LIG 1 0.950 -3.045 0.159 0.00 0.00 +0.141 C BRANCH 13 14 ATOM 14 C LIG 1 0.394 -3.653 1.430 0.00 0.00 +0.167 C BRANCH 14 15 ATOM 15 O LIG 1 0.576 -2.740 2.504 0.00 0.00 -0.344 OA BRANCH 15 16 ATOM 16 C LIG 1 0.069 -3.266 3.721 0.00 0.00 +0.200 C BRANCH 16 17 ATOM 17 P LIG 1 0.466 -1.967 4.984 0.00 0.00 +0.147 P ATOM 18 O LIG 1 1.984 -1.865 4.897 0.00 0.00 -0.458 OA ATOM 19 O LIG 1 -0.305 -0.755 4.474 0.00 0.00 -0.355 OA ATOM 20 O LIG 1 -0.074 -2.591 6.265 0.00 0.00 -0.355 OA ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 7 13 TORSDOF 6 ENDMDL MODEL 2682 REMARK Name = DCSD002990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.114 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.145 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.019 A ATOM 6 C LIG 1 -0.389 0.130 2.676 0.00 0.00 +0.031 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.053 -2.232 -0.120 0.00 0.00 +0.391 C ATOM 9 O LIG 1 5.002 -2.777 0.556 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 4.052 -2.191 -1.406 0.00 0.00 -0.240 OA ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 O LIG 1 3.880 -2.229 2.724 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 3.753 -2.205 4.144 0.00 0.00 +0.253 C ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 2683 REMARK Name = DCSD002991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.890 -0.270 0.595 0.00 0.00 +0.360 A ATOM 2 C LIG 1 1.120 0.284 -0.752 0.00 0.00 +0.352 A ATOM 3 O LIG 1 2.240 0.447 -1.223 0.00 0.00 -0.258 OA ATOM 4 N LIG 1 -0.062 0.589 -1.400 0.00 0.00 -0.167 N ATOM 5 H LIG 1 -0.009 0.980 -2.336 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.320 0.388 -0.843 0.00 0.00 +0.259 A ATOM 7 N LIG 1 -1.477 -0.107 0.354 0.00 0.00 -0.209 NA ATOM 8 C LIG 1 -0.349 -0.439 1.083 0.00 0.00 +0.136 A ATOM 9 C LIG 1 -0.674 -0.977 2.454 0.00 0.00 +0.059 C ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 2.015 -0.661 1.368 0.00 0.00 +0.087 N ATOM 11 O LIG 1 2.417 -1.825 1.219 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 2.498 0.194 2.125 0.00 0.00 -0.576 OA ENDBRANCH 1 10 BRANCH 6 13 ATOM 13 N LIG 1 -2.381 0.745 -1.633 0.00 0.00 -0.086 N ATOM 14 H LIG 1 -2.193 1.117 -2.535 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -3.299 0.619 -1.274 0.00 0.00 +0.000 HD ENDBRANCH 6 13 TORSDOF 2 ENDMDL MODEL 2684 REMARK Name = DCSD002992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.077 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.283 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.172 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.259 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.215 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.067 A ATOM 7 C LIG 1 0.107 -0.015 -0.394 0.00 0.00 +0.052 C ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 -2.635 -1.173 3.329 0.00 0.00 -0.086 N ATOM 9 H LIG 1 -2.884 -1.067 4.291 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -3.207 -1.694 2.697 0.00 0.00 +0.000 HD ENDBRANCH 4 8 BRANCH 2 11 ATOM 11 O LIG 1 0.964 1.704 4.062 0.00 0.00 -0.265 OA ATOM 12 H LIG 1 1.689 2.132 3.584 0.00 0.00 +0.000 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2685 REMARK Name = DCSD002993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.079 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.296 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.152 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.043 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.010 -2.209 -0.102 0.00 0.00 +0.081 N ATOM 8 O LIG 1 3.943 -3.415 -0.435 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 5.003 -1.494 -0.374 0.00 0.00 -0.576 OA ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 C LIG 1 3.958 -2.273 2.793 0.00 0.00 +0.394 C ATOM 11 O LIG 1 4.954 -1.544 3.155 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 3.864 -3.521 3.091 0.00 0.00 -0.240 OA ENDBRANCH 3 10 BRANCH 5 13 ATOM 13 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.313 0.666 1.813 0.00 0.00 +0.253 C ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 2686 REMARK Name = DCSD002995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.109 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.229 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.140 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.224 NA ATOM 5 CA LIG 1 0.226 0.940 3.197 0.00 0.00 +0.170 A ATOM 6 C LIG 1 -2.698 -1.212 3.357 0.00 0.00 +0.074 C ATOM 7 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.078 A ATOM 8 BR LIG 1 2.057 1.819 1.139 0.00 0.00 -0.046 Br ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 0.998 1.752 4.159 0.00 0.00 +0.406 C ATOM 10 OXT LIG 1 0.653 2.977 4.345 0.00 0.00 -0.239 OA ATOM 11 O LIG 1 1.984 1.204 4.774 0.00 0.00 -0.239 OA ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 2687 REMARK Name = DCSD002996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.068 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.143 A ATOM 3 CL LIG 1 1.112 1.878 4.327 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.219 NA ATOM 5 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.142 A ATOM 6 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.213 NA ATOM 7 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.173 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 0.131 0.023 -0.313 0.00 0.00 -0.107 N ATOM 9 H LIG 1 -0.456 -0.503 -0.924 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 0.890 0.570 -0.655 0.00 0.00 +0.000 HD ENDBRANCH 7 8 BRANCH 5 11 ATOM 11 C LIG 1 -2.699 -1.210 3.357 0.00 0.00 +0.066 C ATOM 12 C LIG 1 -2.289 -2.470 4.116 0.00 0.00 +0.008 C ENDBRANCH 5 11 TORSDOF 2 ENDMDL MODEL 2688 REMARK Name = DCSD002997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.125 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.285 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.193 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.146 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.193 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.285 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 0.965 1.703 4.062 0.00 0.00 -0.265 OA ATOM 8 H LIG 1 1.689 2.132 3.584 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 4 9 ATOM 9 C LIG 1 -2.697 -1.214 3.357 0.00 0.00 +0.066 C ATOM 10 C LIG 1 -2.284 -2.472 4.115 0.00 0.00 +0.008 C ENDBRANCH 4 9 BRANCH 6 11 ATOM 11 O LIG 1 0.087 -0.001 -0.274 0.00 0.00 -0.265 OA ATOM 12 H LIG 1 0.867 0.534 -0.479 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 3 ENDMDL MODEL 2689 REMARK Name = DCSD002998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.134 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.213 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.225 A ATOM 4 CL LIG 1 -2.869 -1.322 3.435 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.196 NA ATOM 6 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.201 A ATOM 7 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.194 A ATOM 8 F LIG 1 1.637 1.558 1.376 0.00 0.00 -0.199 F ENDROOT BRANCH 6 9 ATOM 9 N LIG 1 1.017 1.737 4.061 0.00 0.00 -0.105 N ATOM 10 H LIG 1 0.802 1.750 5.034 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 1.825 2.190 3.693 0.00 0.00 +0.000 HD ENDBRANCH 6 9 TORSDOF 1 ENDMDL MODEL 2690 REMARK Name = DCSD003000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.145 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.292 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.185 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.202 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.116 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.706 1.600 1.336 0.00 0.00 +0.107 C ATOM 8 N LIG 1 2.615 2.177 0.904 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 O LIG 1 0.952 1.696 4.080 0.00 0.00 -0.264 OA ATOM 10 H LIG 1 0.569 1.623 4.965 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 2 ENDMDL MODEL 2691 REMARK Name = DCSD003001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.869 2.732 -0.772 0.00 0.00 +0.001 A ATOM 2 C LIG 1 -3.148 2.133 -0.872 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -3.252 0.756 -0.650 0.00 0.00 +0.030 A ATOM 4 S LIG 1 -4.881 0.215 -0.817 0.00 0.00 -0.080 S ATOM 5 C LIG 1 -5.444 1.783 -1.178 0.00 0.00 +0.109 A ATOM 6 C LIG 1 -2.125 -0.026 -0.335 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -0.877 0.594 -0.243 0.00 0.00 +0.035 A ATOM 8 BR LIG 1 0.650 -0.439 0.182 0.00 0.00 -0.049 Br ATOM 9 C LIG 1 -4.427 2.709 -1.176 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -0.748 1.958 -0.459 0.00 0.00 +0.007 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -6.910 2.116 -1.469 0.00 0.00 +0.394 C ATOM 12 O LIG 1 -7.172 3.323 -1.718 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 -7.721 1.152 -1.432 0.00 0.00 -0.240 OA ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 2692 REMARK Name = DCSD003002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.869 2.732 -0.772 0.00 0.00 +0.001 A ATOM 2 C LIG 1 -3.148 2.133 -0.872 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -3.252 0.756 -0.650 0.00 0.00 +0.030 A ATOM 4 S LIG 1 -4.881 0.215 -0.817 0.00 0.00 -0.086 S ATOM 5 C LIG 1 -5.444 1.783 -1.178 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -2.125 -0.026 -0.335 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -0.877 0.594 -0.243 0.00 0.00 +0.035 A ATOM 8 BR LIG 1 0.650 -0.440 0.179 0.00 0.00 -0.049 Br ATOM 9 C LIG 1 -4.427 2.709 -1.176 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.748 1.958 -0.459 0.00 0.00 +0.007 A ENDROOT TORSDOF 0 ENDMDL MODEL 2693 REMARK Name = DCSD003003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.109 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.222 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.199 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.109 A ATOM 6 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.114 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 1.730 1.620 1.349 0.00 0.00 +0.344 C ATOM 8 O LIG 1 2.473 2.341 2.031 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 1.894 1.417 0.004 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 2.993 2.086 -0.625 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 6 7 TORSDOF 2 ENDMDL MODEL 2694 REMARK Name = DCSD003004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.058 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.159 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.136 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.238 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.117 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.111 A ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -0.067 0.123 -0.288 0.00 0.00 -0.126 N ATOM 8 H LIG 1 -0.933 -0.109 -0.736 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.546 0.810 -0.685 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 2 10 ATOM 10 O LIG 1 2.776 -0.299 3.585 0.00 0.00 -0.470 OA ATOM 11 C LIG 1 2.967 -0.916 4.860 0.00 0.00 +0.253 C ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 2695 REMARK Name = DCSD003005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.115 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.231 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.189 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.204 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.189 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.231 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 0.965 1.703 4.062 0.00 0.00 -0.456 OA ATOM 8 C LIG 1 0.546 1.717 5.422 0.00 0.00 +0.254 C ENDBRANCH 2 7 BRANCH 6 9 ATOM 9 O LIG 1 0.088 -0.001 -0.274 0.00 0.00 -0.456 OA ATOM 10 C LIG 1 -0.765 -0.829 -1.056 0.00 0.00 +0.254 C ENDBRANCH 6 9 TORSDOF 2 ENDMDL MODEL 2696 REMARK Name = DCSD003006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.802 0.629 -1.327 0.00 0.00 +0.154 C ATOM 2 O LIG 1 1.705 0.761 -2.152 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 -0.365 -0.305 -1.572 0.00 0.00 +0.090 C ATOM 4 C LIG 1 -0.501 -1.318 -0.452 0.00 0.00 +0.159 C ATOM 5 S LIG 1 -0.699 -0.528 1.133 0.00 0.00 -0.009 S ATOM 6 O LIG 1 -0.507 -1.535 2.158 0.00 0.00 -0.173 OA ATOM 7 O LIG 1 -1.905 0.276 1.098 0.00 0.00 -0.173 OA ATOM 8 C LIG 1 0.708 0.566 1.172 0.00 0.00 +0.159 C ATOM 9 C LIG 1 0.763 1.454 -0.057 0.00 0.00 +0.090 C ENDROOT TORSDOF 0 ENDMDL MODEL 2697 REMARK Name = DCSD003007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.934 -1.909 -0.128 0.00 0.00 +0.152 C ATOM 2 O LIG 1 0.508 -2.098 -1.268 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 1.769 -2.950 0.587 0.00 0.00 +0.076 C ATOM 4 C LIG 1 3.076 -2.370 1.101 0.00 0.00 +0.065 C ATOM 5 S LIG 1 2.788 -1.005 2.267 0.00 0.00 -0.139 S ATOM 6 C LIG 1 1.794 0.058 1.177 0.00 0.00 +0.065 C ATOM 7 C LIG 1 0.565 -0.670 0.659 0.00 0.00 +0.076 C ENDROOT TORSDOF 0 ENDMDL MODEL 2698 REMARK Name = DCSD003008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.112 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.222 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.202 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.185 NA ATOM 5 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.288 A ATOM 6 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.152 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 0.956 1.698 4.075 0.00 0.00 -0.265 OA ATOM 8 H LIG 1 0.575 1.627 4.962 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 6 9 ATOM 9 C LIG 1 1.726 1.613 1.325 0.00 0.00 +0.348 C ATOM 10 O LIG 1 2.151 2.689 1.771 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 2.278 0.960 0.257 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 3.412 1.575 -0.364 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 6 9 TORSDOF 3 ENDMDL MODEL 2699 REMARK Name = DCSD003009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.204 A ATOM 2 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.185 NA ATOM 3 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.292 A ATOM 4 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.150 A ATOM 5 BR LIG 1 2.076 1.839 1.194 0.00 0.00 -0.039 Br ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.292 A ATOM 7 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.185 NA ENDROOT BRANCH 3 8 ATOM 8 O LIG 1 0.949 1.690 4.087 0.00 0.00 -0.264 OA ATOM 9 H LIG 1 0.561 1.613 4.970 0.00 0.00 +0.000 HD ENDBRANCH 3 8 BRANCH 6 10 ATOM 10 O LIG 1 0.063 -0.021 -0.278 0.00 0.00 -0.264 OA ATOM 11 H LIG 1 -0.586 -0.607 -0.691 0.00 0.00 +0.000 HD ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 2700 REMARK Name = DCSD003010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.067 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.143 A ATOM 3 CL LIG 1 1.113 1.877 4.327 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.212 NA ATOM 5 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.207 NA ATOM 7 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.152 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 0.131 0.023 -0.313 0.00 0.00 -0.218 N ATOM 9 H LIG 1 0.928 0.549 -0.610 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.612 -0.760 -1.246 0.00 0.00 +0.137 C ENDBRANCH 7 8 TORSDOF 1 ENDMDL MODEL 2701 REMARK Name = DCSD003011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.202 A ATOM 2 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.200 NA ATOM 3 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.244 A ATOM 4 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.358 A ATOM 5 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.244 A ATOM 6 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.200 NA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.999 1.731 4.083 0.00 0.00 -0.100 N ATOM 8 H LIG 1 0.769 1.731 5.053 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.810 2.192 3.733 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 N LIG 1 1.708 1.606 1.358 0.00 0.00 +0.087 N ATOM 11 O LIG 1 1.539 2.773 0.934 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 2.830 1.048 1.350 0.00 0.00 -0.576 OA ENDBRANCH 4 10 BRANCH 5 13 ATOM 13 N LIG 1 0.107 0.004 -0.319 0.00 0.00 -0.100 N ATOM 14 H LIG 1 -0.493 -0.528 -0.911 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.863 0.543 -0.680 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 2702 REMARK Name = DCSD003012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.012 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.029 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.271 0.069 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.029 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.075 -2.243 -0.111 0.00 0.00 +0.126 C ATOM 9 C LIG 1 4.477 -1.449 -1.363 0.00 0.00 +0.017 C BRANCH 8 10 ATOM 10 C LIG 1 3.766 -3.733 -0.399 0.00 0.00 +0.368 C ATOM 11 O LIG 1 4.540 -4.582 0.124 0.00 0.00 -0.245 OA ATOM 12 O LIG 1 2.759 -3.924 -1.141 0.00 0.00 -0.245 OA ENDBRANCH 8 10 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 2703 REMARK Name = DCSD003013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.700 0.136 -0.956 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.606 -0.620 -0.535 0.00 0.00 -0.012 A ATOM 3 C LIG 1 2.080 -1.610 -1.366 0.00 0.00 -0.001 A ATOM 4 C LIG 1 2.649 -1.844 -2.618 0.00 0.00 +0.029 A ATOM 5 C LIG 1 3.743 -1.088 -3.039 0.00 0.00 +0.140 A ATOM 6 F LIG 1 4.288 -1.311 -4.242 0.00 0.00 -0.204 F ATOM 7 C LIG 1 4.269 -0.098 -2.208 0.00 0.00 +0.029 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 1.985 -0.365 0.829 0.00 0.00 +0.121 C ATOM 9 C LIG 1 0.466 -0.559 0.819 0.00 0.00 +0.016 C BRANCH 8 10 ATOM 10 C LIG 1 2.630 -1.219 1.912 0.00 0.00 +0.321 C ATOM 11 O LIG 1 3.507 -2.053 1.724 0.00 0.00 -0.250 OA BRANCH 10 12 ATOM 12 O LIG 1 2.099 -0.892 3.129 0.00 0.00 -0.448 OA BRANCH 12 13 ATOM 13 C LIG 1 2.636 -1.603 4.249 0.00 0.00 +0.209 C ATOM 14 C LIG 1 1.947 -1.128 5.511 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 8 10 ENDBRANCH 2 8 TORSDOF 4 ENDMDL MODEL 2704 REMARK Name = DCSD003014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.262 -4.135 1.607 0.00 0.00 +0.530 C ATOM 2 N LIG 1 0.074 -4.723 1.719 0.00 0.00 +0.135 N ATOM 3 H LIG 1 0.004 -5.678 2.051 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -0.783 -4.242 1.468 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 2.082 -0.779 0.462 0.00 0.00 +0.063 A ATOM 6 C LIG 1 2.459 -2.078 0.967 0.00 0.00 +0.181 A ATOM 7 N LIG 1 1.334 -2.853 1.152 0.00 0.00 -0.092 N ATOM 8 N LIG 1 0.230 -2.002 0.748 0.00 0.00 -0.101 N ATOM 9 H LIG 1 -0.728 -2.327 0.783 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 0.686 -0.763 0.337 0.00 0.00 +0.140 A ENDBRANCH 1 7 BRANCH 1 11 ATOM 11 N LIG 1 2.380 -4.777 1.931 0.00 0.00 +0.135 N ATOM 12 H LIG 1 2.342 -5.730 2.277 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.289 -4.334 1.854 0.00 0.00 +0.000 HD ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 2705 REMARK Name = DCSD003015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.044 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.141 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.067 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.143 A ATOM 5 F LIG 1 1.758 -1.101 4.014 0.00 0.00 -0.204 F ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.085 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 -0.287 0.164 -0.199 0.00 0.00 +0.388 C ATOM 9 O LIG 1 -0.224 0.169 -1.486 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 -1.271 0.685 0.447 0.00 0.00 -0.240 OA ENDBRANCH 7 8 BRANCH 2 11 ATOM 11 O LIG 1 3.974 -2.190 -0.048 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 4.998 -2.781 0.751 0.00 0.00 +0.253 C ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2706 REMARK Name = DCSD003016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.049 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.197 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.053 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.061 A ATOM 5 CL LIG 1 1.746 -1.107 4.396 0.00 0.00 -0.082 Cl ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.084 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 -0.286 0.164 -0.199 0.00 0.00 +0.388 C ATOM 9 O LIG 1 -0.223 0.170 -1.486 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 -1.271 0.686 0.447 0.00 0.00 -0.241 OA ENDBRANCH 7 8 BRANCH 2 11 ATOM 11 O LIG 1 3.973 -2.191 -0.049 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 3.859 -2.098 -1.008 0.00 0.00 +0.000 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2707 REMARK Name = DCSD003017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.545 1.536 -0.623 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.412 0.992 -1.123 0.00 0.00 +0.019 C ATOM 3 C LIG 1 -0.663 0.490 -0.222 0.00 0.00 +0.080 C ATOM 4 N LIG 1 -1.276 -0.797 -0.588 0.00 0.00 -0.297 N ATOM 5 C LIG 1 -1.152 -1.668 0.424 0.00 0.00 +0.238 C ATOM 6 N LIG 1 -0.384 -1.182 1.441 0.00 0.00 -0.211 NA ATOM 7 C LIG 1 -0.010 -0.002 1.066 0.00 0.00 +0.100 C ATOM 8 C LIG 1 1.003 0.849 1.700 0.00 0.00 +0.021 C ATOM 9 C LIG 1 1.728 1.577 0.836 0.00 0.00 +0.002 C ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -1.684 -2.884 0.438 0.00 0.00 -0.088 N ATOM 11 H LIG 1 -2.250 -3.206 -0.340 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.529 -3.504 1.226 0.00 0.00 +0.000 HD ENDBRANCH 5 10 BRANCH 1 14 ATOM 13 C LIG 1 2.829 1.523 -2.700 0.00 0.00 +0.000 C ATOM 14 C LIG 1 2.519 2.096 -1.534 0.00 0.00 +0.000 C BRANCH 13 16 ATOM 15 C LIG 1 4.199 3.391 -3.599 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.820 2.050 -3.655 0.00 0.00 +0.000 A ATOM 17 C LIG 1 4.378 1.207 -4.616 0.00 0.00 +0.002 A ATOM 18 C LIG 1 5.316 1.705 -5.521 0.00 0.00 +0.030 A ATOM 19 C LIG 1 5.695 3.046 -5.464 0.00 0.00 +0.140 A ATOM 20 F LIG 1 6.594 3.525 -6.334 0.00 0.00 -0.204 F ATOM 21 C LIG 1 5.136 3.889 -4.503 0.00 0.00 +0.030 A ENDBRANCH 13 16 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 -2.037 -1.007 -1.814 0.00 0.00 +0.109 C BRANCH 22 23 ATOM 23 C LIG 1 -3.501 -0.565 -1.629 0.00 0.00 +0.021 C ATOM 24 C LIG 1 -3.517 0.935 -1.283 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -4.162 -1.346 -0.482 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -4.301 -0.783 -2.924 0.00 0.00 +0.002 C ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 5 ENDMDL MODEL 2708 REMARK Name = DCSD003018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.526 0.188 7.238 0.00 0.00 +0.126 C ATOM 2 C LIG 1 4.250 -0.591 8.297 0.00 0.00 +0.017 C ATOM 3 C LIG 1 3.206 0.414 8.686 0.00 0.00 +0.017 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 2.520 -0.548 6.437 0.00 0.00 +0.252 C ATOM 5 O LIG 1 2.606 -1.762 6.282 0.00 0.00 -0.273 OA ATOM 6 N LIG 1 1.552 0.313 5.936 0.00 0.00 -0.179 N ATOM 7 H LIG 1 1.644 1.300 6.167 0.00 0.00 +0.000 HD BRANCH 6 8 ATOM 8 C LIG 1 0.436 -0.019 5.131 0.00 0.00 +0.073 A ATOM 9 C LIG 1 0.217 -1.345 4.758 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -0.883 -1.673 3.964 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -1.763 -0.675 3.545 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.543 0.651 3.919 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -0.443 0.979 4.712 0.00 0.00 +0.017 A ENDBRANCH 6 8 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C LIG 1 4.306 1.270 6.538 0.00 0.00 +0.181 C ATOM 15 O LIG 1 4.261 2.436 6.925 0.00 0.00 -0.291 OA BRANCH 14 17 ATOM 16 C LIG 1 5.881 1.747 4.691 0.00 0.00 +0.003 C ATOM 17 C LIG 1 5.146 0.847 5.382 0.00 0.00 +0.038 C BRANCH 16 21 ATOM 18 C LIG 1 8.381 0.832 1.386 0.00 0.00 +0.000 A ATOM 19 C LIG 1 8.572 2.016 2.098 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.750 2.317 3.185 0.00 0.00 +0.000 A ATOM 21 C LIG 1 6.737 1.433 3.558 0.00 0.00 +0.000 A ATOM 22 C LIG 1 6.546 0.249 2.846 0.00 0.00 +0.000 A ATOM 23 C LIG 1 7.368 -0.051 1.759 0.00 0.00 +0.000 A ENDBRANCH 16 21 ENDBRANCH 14 17 ENDBRANCH 1 14 TORSDOF 5 ENDMDL MODEL 2709 REMARK Name = DCSD003019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.526 0.188 7.238 0.00 0.00 +0.126 C ATOM 2 C LIG 1 4.250 -0.591 8.297 0.00 0.00 +0.017 C ATOM 3 C LIG 1 3.206 0.414 8.686 0.00 0.00 +0.017 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 2.520 -0.548 6.437 0.00 0.00 +0.252 C ATOM 5 O LIG 1 2.606 -1.762 6.282 0.00 0.00 -0.273 OA ATOM 6 N LIG 1 1.552 0.313 5.936 0.00 0.00 -0.179 N ATOM 7 H LIG 1 1.644 1.300 6.167 0.00 0.00 +0.000 HD BRANCH 6 8 ATOM 8 C LIG 1 0.436 -0.019 5.131 0.00 0.00 +0.073 A ATOM 9 C LIG 1 0.217 -1.345 4.758 0.00 0.00 +0.018 A ATOM 10 C LIG 1 -0.883 -1.673 3.965 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -1.763 -0.675 3.546 0.00 0.00 +0.058 A ATOM 12 CL LIG 1 -3.120 -1.080 2.567 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -1.543 0.650 3.919 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -0.443 0.978 4.712 0.00 0.00 +0.018 A ENDBRANCH 6 8 ENDBRANCH 1 4 BRANCH 1 15 ATOM 15 C LIG 1 4.306 1.270 6.538 0.00 0.00 +0.181 C ATOM 16 O LIG 1 4.261 2.436 6.925 0.00 0.00 -0.291 OA BRANCH 15 18 ATOM 17 C LIG 1 5.881 1.747 4.691 0.00 0.00 +0.003 C ATOM 18 C LIG 1 5.146 0.847 5.382 0.00 0.00 +0.038 C BRANCH 17 22 ATOM 19 C LIG 1 8.381 0.832 1.386 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.572 2.016 2.098 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.750 2.317 3.185 0.00 0.00 +0.000 A ATOM 22 C LIG 1 6.737 1.433 3.558 0.00 0.00 +0.000 A ATOM 23 C LIG 1 6.546 0.249 2.846 0.00 0.00 +0.000 A ATOM 24 C LIG 1 7.368 -0.051 1.759 0.00 0.00 +0.000 A ENDBRANCH 17 22 ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 2710 REMARK Name = DCSD003020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.126 C ATOM 2 C LIG 1 -2.604 1.730 -0.347 0.00 0.00 +0.016 C ATOM 3 C LIG 1 -2.875 2.810 -1.387 0.00 0.00 +0.001 C ATOM 4 C LIG 1 -3.147 2.016 -2.650 0.00 0.00 +0.001 C ATOM 5 C LIG 1 -2.101 0.907 -2.608 0.00 0.00 +0.016 C ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.252 C ATOM 7 O LIG 1 -2.985 -1.438 -1.611 0.00 0.00 -0.273 OA ATOM 8 N LIG 1 -2.333 -0.988 0.605 0.00 0.00 -0.178 N ATOM 9 H LIG 1 -1.874 -0.277 1.170 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.763 -2.137 1.310 0.00 0.00 +0.084 A ATOM 11 C LIG 1 -2.562 -2.266 2.684 0.00 0.00 +0.073 A ATOM 12 CL LIG 1 -1.781 -1.028 3.603 0.00 0.00 -0.081 Cl ATOM 13 C LIG 1 -2.999 -3.412 3.349 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -3.636 -4.430 2.639 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -3.837 -4.301 1.264 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.400 -3.155 0.600 0.00 0.00 +0.018 A ENDBRANCH 8 10 ENDBRANCH 1 6 BRANCH 1 17 ATOM 17 C LIG 1 -0.412 0.656 -0.780 0.00 0.00 +0.181 C ATOM 18 O LIG 1 0.031 1.482 0.014 0.00 0.00 -0.291 OA BRANCH 17 20 ATOM 19 C LIG 1 1.774 -0.383 -1.196 0.00 0.00 +0.003 C ATOM 20 C LIG 1 0.456 -0.361 -1.439 0.00 0.00 +0.038 C BRANCH 19 24 ATOM 21 C LIG 1 4.495 -3.184 -2.907 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.843 -2.493 -1.747 0.00 0.00 +0.000 A ATOM 23 C LIG 1 3.953 -1.576 -1.187 0.00 0.00 +0.000 A ATOM 24 C LIG 1 2.714 -1.351 -1.787 0.00 0.00 +0.000 A ATOM 25 C LIG 1 2.366 -2.042 -2.948 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.256 -2.958 -3.508 0.00 0.00 +0.000 A ENDBRANCH 19 24 ENDBRANCH 17 20 ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 2711 REMARK Name = DCSD003021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.126 C ATOM 2 C LIG 1 -2.604 1.730 -0.347 0.00 0.00 +0.016 C ATOM 3 C LIG 1 -2.875 2.810 -1.387 0.00 0.00 +0.001 C ATOM 4 C LIG 1 -3.147 2.016 -2.650 0.00 0.00 +0.001 C ATOM 5 C LIG 1 -2.101 0.907 -2.608 0.00 0.00 +0.016 C ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.252 C ATOM 7 O LIG 1 -2.985 -1.438 -1.611 0.00 0.00 -0.273 OA ATOM 8 N LIG 1 -2.333 -0.988 0.605 0.00 0.00 -0.179 N ATOM 9 H LIG 1 -1.874 -0.277 1.170 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.763 -2.137 1.310 0.00 0.00 +0.073 A ATOM 11 C LIG 1 -3.404 -3.174 0.630 0.00 0.00 +0.017 A ATOM 12 C LIG 1 -3.828 -4.306 1.325 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -3.611 -4.403 2.700 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -2.971 -3.367 3.379 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -2.547 -2.234 2.684 0.00 0.00 +0.017 A ENDBRANCH 8 10 ENDBRANCH 1 6 BRANCH 1 16 ATOM 16 C LIG 1 -0.412 0.656 -0.780 0.00 0.00 +0.181 C ATOM 17 O LIG 1 0.031 1.482 0.014 0.00 0.00 -0.291 OA BRANCH 16 19 ATOM 18 C LIG 1 1.774 -0.383 -1.196 0.00 0.00 +0.003 C ATOM 19 C LIG 1 0.456 -0.361 -1.439 0.00 0.00 +0.038 C BRANCH 18 23 ATOM 20 C LIG 1 4.495 -3.184 -2.907 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.843 -2.493 -1.747 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.953 -1.576 -1.187 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.714 -1.351 -1.787 0.00 0.00 +0.000 A ATOM 24 C LIG 1 2.366 -2.042 -2.948 0.00 0.00 +0.000 A ATOM 25 C LIG 1 3.256 -2.958 -3.508 0.00 0.00 +0.000 A ENDBRANCH 18 23 ENDBRANCH 16 19 ENDBRANCH 1 16 TORSDOF 5 ENDMDL MODEL 2712 REMARK Name = DCSD003022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.126 C ATOM 2 C LIG 1 -2.604 1.730 -0.347 0.00 0.00 +0.016 C ATOM 3 C LIG 1 -2.875 2.810 -1.387 0.00 0.00 +0.001 C ATOM 4 C LIG 1 -3.147 2.016 -2.650 0.00 0.00 +0.001 C ATOM 5 C LIG 1 -2.101 0.907 -2.608 0.00 0.00 +0.016 C ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.252 C ATOM 7 O LIG 1 -2.985 -1.438 -1.611 0.00 0.00 -0.273 OA ATOM 8 N LIG 1 -2.333 -0.988 0.605 0.00 0.00 -0.179 N ATOM 9 H LIG 1 -1.874 -0.277 1.170 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.763 -2.137 1.310 0.00 0.00 +0.069 A ATOM 11 C LIG 1 -2.556 -2.253 2.684 0.00 0.00 -0.007 A ATOM 12 C LIG 1 -1.873 -1.171 3.457 0.00 0.00 +0.032 C ATOM 13 C LIG 1 -2.988 -3.393 3.361 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -3.626 -4.419 2.663 0.00 0.00 -0.022 A ATOM 15 C LIG 1 -4.085 -5.640 3.387 0.00 0.00 +0.031 C ATOM 16 C LIG 1 -3.833 -4.303 1.289 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -3.402 -3.163 0.612 0.00 0.00 +0.016 A ENDBRANCH 8 10 ENDBRANCH 1 6 BRANCH 1 18 ATOM 18 C LIG 1 -0.412 0.656 -0.780 0.00 0.00 +0.181 C ATOM 19 O LIG 1 0.031 1.482 0.014 0.00 0.00 -0.291 OA BRANCH 18 21 ATOM 20 C LIG 1 1.774 -0.383 -1.196 0.00 0.00 +0.003 C ATOM 21 C LIG 1 0.456 -0.361 -1.439 0.00 0.00 +0.038 C BRANCH 20 25 ATOM 22 C LIG 1 4.495 -3.184 -2.907 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.843 -2.493 -1.747 0.00 0.00 +0.000 A ATOM 24 C LIG 1 3.953 -1.576 -1.187 0.00 0.00 +0.000 A ATOM 25 C LIG 1 2.714 -1.351 -1.787 0.00 0.00 +0.000 A ATOM 26 C LIG 1 2.366 -2.042 -2.948 0.00 0.00 +0.000 A ATOM 27 C LIG 1 3.256 -2.958 -3.508 0.00 0.00 +0.000 A ENDBRANCH 20 25 ENDBRANCH 18 21 ENDBRANCH 1 18 TORSDOF 5 ENDMDL MODEL 2713 REMARK Name = DCSD003023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.123 C ATOM 2 N LIG 1 1.659 -0.049 4.880 0.00 0.00 -0.129 NA ATOM 3 N LIG 1 1.647 -0.484 6.225 0.00 0.00 -0.064 NA ATOM 4 N LIG 1 1.736 -1.817 6.222 0.00 0.00 -0.226 N ATOM 5 C LIG 1 1.820 -2.389 4.884 0.00 0.00 +0.118 C ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 1.885 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.780 0.158 0.600 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.738 0.137 1.994 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 10 C LIG 1 1.904 -2.273 1.963 0.00 0.00 +0.002 A ATOM 11 C LIG 1 1.947 -2.252 0.569 0.00 0.00 +0.000 A ENDBRANCH 1 9 BRANCH 4 12 ATOM 12 C LIG 1 1.749 -2.594 7.456 0.00 0.00 +0.156 C BRANCH 12 13 ATOM 13 C LIG 1 3.163 -2.724 7.938 0.00 0.00 +0.002 A ATOM 14 C LIG 1 3.696 -1.767 8.802 0.00 0.00 -0.002 A ATOM 15 C LIG 1 5.011 -1.887 9.250 0.00 0.00 -0.000 A ATOM 16 C LIG 1 5.794 -2.964 8.834 0.00 0.00 +0.000 A ATOM 17 C LIG 1 5.262 -3.920 7.969 0.00 0.00 -0.000 A ATOM 18 C LIG 1 3.946 -3.800 7.521 0.00 0.00 -0.002 A ENDBRANCH 12 13 ENDBRANCH 4 12 TORSDOF 3 ENDMDL MODEL 2714 REMARK Name = DCSD003024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.895 -0.367 4.715 0.00 0.00 -0.226 N ATOM 2 N LIG 1 4.298 -0.656 4.539 0.00 0.00 -0.063 N ATOM 3 H LIG 1 4.662 -1.429 3.996 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 5.136 0.207 5.173 0.00 0.00 -0.122 NA ATOM 5 C LIG 1 4.278 1.072 5.772 0.00 0.00 +0.198 A ATOM 6 C LIG 1 2.904 0.750 5.512 0.00 0.00 +0.125 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 4.786 2.159 6.558 0.00 0.00 +0.362 C ATOM 8 O LIG 1 5.996 2.400 6.757 0.00 0.00 -0.243 OA BRANCH 7 9 ATOM 9 O LIG 1 3.781 2.935 7.089 0.00 0.00 -0.444 OA BRANCH 9 10 ATOM 10 C LIG 1 4.163 4.055 7.894 0.00 0.00 +0.209 C ATOM 11 C LIG 1 2.915 4.766 8.373 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 1 12 ATOM 12 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.156 C BRANCH 12 16 ATOM 13 C LIG 1 1.078 -4.674 6.426 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.241 -3.571 6.597 0.00 0.00 -0.000 A ATOM 15 C LIG 1 0.462 -2.407 5.861 0.00 0.00 -0.002 A ATOM 16 C LIG 1 1.519 -2.346 4.953 0.00 0.00 +0.002 A ATOM 17 C LIG 1 2.356 -3.449 4.782 0.00 0.00 -0.002 A ATOM 18 C LIG 1 2.135 -4.613 5.519 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 1 12 TORSDOF 5 ENDMDL MODEL 2715 REMARK Name = DCSD003025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.620 -0.002 0.827 0.00 0.00 -0.226 N ATOM 2 N LIG 1 -0.657 -0.581 0.937 0.00 0.00 -0.064 NA ATOM 3 N LIG 1 -1.336 -0.283 -0.079 0.00 0.00 -0.131 NA ATOM 4 C LIG 1 -0.550 0.558 -0.993 0.00 0.00 +0.123 C ATOM 5 C LIG 1 0.728 0.657 -0.262 0.00 0.00 +0.115 C ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 1.580 -0.218 1.901 0.00 0.00 +0.156 C BRANCH 6 10 ATOM 7 C LIG 1 3.931 -3.690 1.001 0.00 0.00 +0.000 A ATOM 8 C LIG 1 4.351 -2.432 0.569 0.00 0.00 -0.000 A ATOM 9 C LIG 1 3.586 -1.303 0.862 0.00 0.00 -0.002 A ATOM 10 C LIG 1 2.401 -1.432 1.587 0.00 0.00 +0.002 A ATOM 11 C LIG 1 1.981 -2.690 2.019 0.00 0.00 -0.002 A ATOM 12 C LIG 1 2.746 -3.819 1.726 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 1 6 BRANCH 4 13 ATOM 13 C LIG 1 -0.383 -0.131 -2.332 0.00 0.00 +0.168 C BRANCH 13 14 ATOM 14 N LIG 1 0.127 -1.452 -2.147 0.00 0.00 -0.162 N ATOM 15 H LIG 1 1.143 -1.577 -2.144 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -0.665 -2.579 -1.972 0.00 0.00 +0.421 C ATOM 17 O LIG 1 -1.891 -2.585 -1.953 0.00 0.00 -0.225 OA BRANCH 16 18 ATOM 18 O LIG 1 0.118 -3.689 -1.822 0.00 0.00 -0.441 OA BRANCH 18 19 ATOM 19 C LIG 1 -0.580 -4.925 -1.633 0.00 0.00 +0.138 C ATOM 20 C LIG 1 -1.419 -4.819 -0.360 0.00 0.00 +0.044 C ATOM 21 C LIG 1 0.467 -6.028 -1.495 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -1.467 -5.174 -2.851 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 6 ENDMDL MODEL 2716 REMARK Name = DCSD003026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.620 -0.002 0.827 0.00 0.00 -0.226 N ATOM 2 N LIG 1 -0.657 -0.581 0.937 0.00 0.00 -0.064 NA ATOM 3 N LIG 1 -1.336 -0.283 -0.079 0.00 0.00 -0.129 NA ATOM 4 C LIG 1 -0.550 0.558 -0.993 0.00 0.00 +0.144 C ATOM 5 C LIG 1 0.728 0.657 -0.262 0.00 0.00 +0.117 C ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 1.580 -0.218 1.901 0.00 0.00 +0.156 C BRANCH 6 10 ATOM 7 C LIG 1 1.075 2.840 4.866 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.354 1.650 4.962 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.519 0.655 3.998 0.00 0.00 -0.002 A ATOM 10 C LIG 1 1.404 0.851 2.937 0.00 0.00 +0.002 A ATOM 11 C LIG 1 2.124 2.042 2.841 0.00 0.00 -0.002 A ATOM 12 C LIG 1 1.960 3.037 3.805 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 1 6 BRANCH 4 13 ATOM 13 C LIG 1 -1.210 1.911 -1.163 0.00 0.00 +0.254 C BRANCH 13 14 ATOM 14 O LIG 1 -1.475 2.460 0.118 0.00 0.00 -0.469 OA BRANCH 14 15 ATOM 15 C LIG 1 -1.449 3.827 0.225 0.00 0.00 +0.139 A ATOM 16 C LIG 1 -1.077 4.426 1.429 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -1.052 5.816 1.537 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -1.399 6.608 0.442 0.00 0.00 -0.022 A ATOM 19 C LIG 1 -1.373 8.094 0.559 0.00 0.00 +0.031 C ATOM 20 C LIG 1 -1.771 6.009 -0.761 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -1.796 4.619 -0.870 0.00 0.00 +0.037 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 5 ENDMDL MODEL 2717 REMARK Name = DCSD003027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.406 -8.041 1.153 0.00 0.00 -0.226 N ATOM 2 N LIG 1 5.103 -8.889 0.388 0.00 0.00 -0.064 NA ATOM 3 N LIG 1 5.537 -8.178 -0.757 0.00 0.00 -0.129 NA ATOM 4 C LIG 1 5.097 -6.965 -0.642 0.00 0.00 +0.144 C ATOM 5 C LIG 1 4.312 -6.700 0.594 0.00 0.00 +0.117 C ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 3.812 -8.453 2.420 0.00 0.00 +0.156 C BRANCH 6 10 ATOM 7 C LIG 1 6.604 -7.700 5.587 0.00 0.00 +0.000 A ATOM 8 C LIG 1 5.688 -6.716 5.216 0.00 0.00 -0.000 A ATOM 9 C LIG 1 4.780 -6.961 4.186 0.00 0.00 -0.002 A ATOM 10 C LIG 1 4.788 -8.191 3.527 0.00 0.00 +0.002 A ATOM 11 C LIG 1 5.704 -9.175 3.899 0.00 0.00 -0.002 A ATOM 12 C LIG 1 6.612 -8.930 4.929 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 1 6 BRANCH 4 13 ATOM 13 C LIG 1 5.344 -5.901 -1.650 0.00 0.00 +0.254 C BRANCH 13 14 ATOM 14 O LIG 1 6.060 -4.817 -1.059 0.00 0.00 -0.469 OA BRANCH 14 15 ATOM 15 C LIG 1 5.862 -3.580 -1.593 0.00 0.00 +0.139 A ATOM 16 C LIG 1 5.970 -2.447 -0.786 0.00 0.00 +0.037 A ATOM 17 C LIG 1 5.769 -1.165 -1.321 0.00 0.00 +0.003 A ATOM 18 C LIG 1 5.455 -1.029 -2.694 0.00 0.00 +0.000 A ATOM 19 C LIG 1 5.350 -2.180 -3.491 0.00 0.00 +0.003 A ATOM 20 C LIG 1 5.254 0.254 -3.229 0.00 0.00 +0.000 A ATOM 21 C LIG 1 5.362 1.387 -2.422 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.671 1.253 -1.072 0.00 0.00 +0.000 A ATOM 23 C LIG 1 5.874 -0.013 -0.523 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.553 -3.447 -2.943 0.00 0.00 +0.037 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 5 ENDMDL MODEL 2718 REMARK Name = DCSD003029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.208 -5.551 5.444 0.00 0.00 +0.123 A ATOM 2 N LIG 1 -0.317 -5.104 6.614 0.00 0.00 -0.129 NA ATOM 3 N LIG 1 -1.502 -4.562 6.223 0.00 0.00 -0.064 N ATOM 4 H LIG 1 -2.127 -4.141 6.898 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 -1.762 -4.650 4.806 0.00 0.00 -0.230 N ATOM 6 C LIG 1 -0.649 -5.290 4.323 0.00 0.00 +0.117 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 3.971 -7.476 5.354 0.00 0.00 +0.000 A ATOM 8 C LIG 1 3.164 -7.574 6.488 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.923 -6.939 6.517 0.00 0.00 +0.002 A ATOM 10 C LIG 1 1.488 -6.206 5.413 0.00 0.00 +0.021 A ATOM 11 C LIG 1 2.295 -6.107 4.280 0.00 0.00 +0.002 A ATOM 12 C LIG 1 3.537 -6.742 4.250 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 5 13 ATOM 13 C LIG 1 -2.951 -4.159 4.072 0.00 0.00 +0.129 C BRANCH 13 14 ATOM 14 C LIG 1 -3.178 -2.671 4.329 0.00 0.00 +0.026 C BRANCH 14 15 ATOM 15 C LIG 1 -2.052 -1.745 3.859 0.00 0.00 +0.002 C BRANCH 15 16 ATOM 16 C LIG 1 -2.355 -0.261 4.077 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 -1.163 0.611 3.682 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -1.440 2.083 3.937 0.00 0.00 +0.000 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 6 ENDMDL MODEL 2719 REMARK Name = DCSD003030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.117 0.00 0.00 +0.124 A ATOM 2 N LIG 1 1.983 -2.236 4.861 0.00 0.00 -0.128 N ATOM 3 H LIG 1 2.206 -3.168 4.535 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 1.888 -2.021 6.194 0.00 0.00 -0.059 NA ATOM 5 N LIG 1 1.598 -0.736 6.267 0.00 0.00 -0.209 N ATOM 6 C LIG 1 1.502 -0.117 5.042 0.00 0.00 +0.123 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.427 -0.186 7.572 0.00 0.00 +0.085 A ATOM 8 C LIG 1 1.571 -0.999 8.696 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.405 -0.461 9.972 0.00 0.00 -0.003 A ATOM 10 C LIG 1 1.094 0.890 10.124 0.00 0.00 -0.022 A ATOM 11 C LIG 1 0.916 1.466 11.489 0.00 0.00 +0.031 C ATOM 12 C LIG 1 0.950 1.704 9.000 0.00 0.00 -0.003 A ATOM 13 C LIG 1 1.116 1.165 7.724 0.00 0.00 +0.019 A ENDBRANCH 5 7 BRANCH 1 17 ATOM 14 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.682 -1.935 0.596 0.00 0.00 +0.000 A ATOM 16 C LIG 1 2.639 -1.957 1.990 0.00 0.00 +0.002 A ATOM 17 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 18 C LIG 1 1.003 -0.179 1.967 0.00 0.00 +0.002 A ATOM 19 C LIG 1 1.045 -0.158 0.573 0.00 0.00 +0.000 A ENDBRANCH 1 17 TORSDOF 2 ENDMDL MODEL 2720 REMARK Name = DCSD003031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.338 0.101 2.643 0.00 0.00 -0.209 N ATOM 2 N LIG 1 -1.696 0.252 2.180 0.00 0.00 -0.059 N ATOM 3 H LIG 1 -2.034 -0.052 1.276 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 -2.533 0.854 3.069 0.00 0.00 -0.122 NA ATOM 5 C LIG 1 -1.718 1.100 4.127 0.00 0.00 +0.199 A ATOM 6 C LIG 1 -0.374 0.653 3.899 0.00 0.00 +0.130 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.095 -1.117 1.893 0.00 0.00 -0.003 A ATOM 8 C LIG 1 2.922 -1.627 0.606 0.00 0.00 -0.022 A ATOM 9 C LIG 1 4.076 -2.239 -0.115 0.00 0.00 +0.031 C ATOM 10 C LIG 1 1.670 -1.566 -0.006 0.00 0.00 -0.003 A ATOM 11 C LIG 1 0.591 -0.994 0.668 0.00 0.00 +0.019 A ATOM 12 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.085 A ATOM 13 C LIG 1 2.016 -0.546 2.567 0.00 0.00 +0.019 A ENDBRANCH 1 12 BRANCH 5 14 ATOM 14 C LIG 1 -2.237 1.742 5.299 0.00 0.00 +0.363 C ATOM 15 O LIG 1 -3.420 2.115 5.452 0.00 0.00 -0.243 OA BRANCH 14 16 ATOM 16 O LIG 1 -1.278 1.912 6.271 0.00 0.00 -0.444 OA BRANCH 16 17 ATOM 17 C LIG 1 -1.676 2.542 7.493 0.00 0.00 +0.209 C ATOM 18 C LIG 1 -0.478 2.629 8.415 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 2721 REMARK Name = DCSD003032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.311 0.089 2.627 0.00 0.00 -0.209 N ATOM 2 N LIG 1 -1.061 1.039 2.066 0.00 0.00 -0.060 NA ATOM 3 N LIG 1 -2.056 1.402 3.004 0.00 0.00 -0.129 NA ATOM 4 C LIG 1 -1.867 0.676 4.061 0.00 0.00 +0.145 C ATOM 5 C LIG 1 -0.721 -0.271 3.973 0.00 0.00 +0.122 C ENDROOT BRANCH 1 11 ATOM 6 C LIG 1 2.603 -2.050 1.899 0.00 0.00 -0.003 A ATOM 7 C LIG 1 2.916 -1.636 0.605 0.00 0.00 -0.022 A ATOM 8 C LIG 1 4.066 -2.252 -0.117 0.00 0.00 +0.031 C ATOM 9 C LIG 1 2.154 -0.646 -0.015 0.00 0.00 -0.003 A ATOM 10 C LIG 1 1.077 -0.070 0.660 0.00 0.00 +0.019 A ATOM 11 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.085 A ATOM 12 C LIG 1 1.526 -1.474 2.575 0.00 0.00 +0.019 A ENDBRANCH 1 11 BRANCH 4 13 ATOM 13 C LIG 1 -2.716 0.760 5.283 0.00 0.00 +0.254 C BRANCH 13 14 ATOM 14 O LIG 1 -1.925 1.129 6.402 0.00 0.00 -0.469 OA BRANCH 14 15 ATOM 15 C LIG 1 -2.344 0.687 7.631 0.00 0.00 +0.139 A ATOM 16 C LIG 1 -1.411 0.436 8.637 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -1.837 -0.014 9.886 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -3.196 -0.214 10.130 0.00 0.00 -0.022 A ATOM 19 C LIG 1 -3.651 -0.697 11.465 0.00 0.00 +0.031 C ATOM 20 C LIG 1 -4.129 0.037 9.123 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -3.703 0.487 7.874 0.00 0.00 +0.037 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 4 ENDMDL MODEL 2722 REMARK Name = DCSD003033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.123 C ATOM 2 N LIG 1 1.659 -0.049 4.880 0.00 0.00 -0.129 NA ATOM 3 N LIG 1 1.647 -0.484 6.225 0.00 0.00 -0.063 NA ATOM 4 N LIG 1 1.736 -1.817 6.222 0.00 0.00 -0.222 N ATOM 5 C LIG 1 1.820 -2.389 4.884 0.00 0.00 +0.118 C ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 1.885 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.780 0.158 0.600 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.738 0.137 1.994 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 10 C LIG 1 1.904 -2.273 1.963 0.00 0.00 +0.002 A ATOM 11 C LIG 1 1.947 -2.252 0.569 0.00 0.00 +0.000 A ENDBRANCH 1 9 BRANCH 4 12 ATOM 12 C LIG 1 1.749 -2.594 7.456 0.00 0.00 +0.198 C BRANCH 12 13 ATOM 13 C LIG 1 0.332 -2.961 7.846 0.00 0.00 +0.198 C ATOM 14 O LIG 1 -0.652 -2.594 7.208 0.00 0.00 -0.289 OA BRANCH 13 15 ATOM 15 C LIG 1 0.132 -3.806 9.060 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -1.157 -4.168 9.454 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -1.343 -4.957 10.589 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -0.242 -5.385 11.330 0.00 0.00 +0.000 A ATOM 19 C LIG 1 1.046 -5.024 10.936 0.00 0.00 +0.000 A ATOM 20 C LIG 1 1.234 -4.235 9.802 0.00 0.00 +0.003 A ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 4 12 TORSDOF 4 ENDMDL MODEL 2723 REMARK Name = DCSD003034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.236 1.074 0.179 0.00 0.00 -0.223 N ATOM 2 N LIG 1 1.295 0.260 0.256 0.00 0.00 -0.064 NA ATOM 3 N LIG 1 0.843 -1.059 0.009 0.00 0.00 -0.132 NA ATOM 4 C LIG 1 -0.434 -0.992 -0.202 0.00 0.00 +0.120 C ATOM 5 C LIG 1 -1.007 0.380 -0.124 0.00 0.00 +0.115 C ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 0.352 2.514 0.383 0.00 0.00 +0.198 C BRANCH 6 7 ATOM 7 C LIG 1 0.148 2.841 1.848 0.00 0.00 +0.198 C ATOM 8 O LIG 1 -0.122 1.989 2.692 0.00 0.00 -0.289 OA BRANCH 7 12 ATOM 9 C LIG 1 0.527 6.926 3.078 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.223 5.941 4.017 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.100 4.610 3.616 0.00 0.00 +0.003 A ATOM 12 C LIG 1 0.280 4.266 2.277 0.00 0.00 +0.037 A ATOM 13 C LIG 1 0.584 5.251 1.338 0.00 0.00 +0.003 A ATOM 14 C LIG 1 0.707 6.582 1.738 0.00 0.00 +0.000 A ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 4 15 ATOM 15 C LIG 1 -1.285 -2.177 -0.501 0.00 0.00 +0.164 C BRANCH 15 16 ATOM 16 N LIG 1 -1.766 -2.697 0.749 0.00 0.00 -0.071 NA ATOM 17 H LIG 1 -1.060 -2.932 1.479 0.00 0.00 +0.000 HD BRANCH 16 18 ATOM 18 S LIG 1 -3.273 -3.522 0.850 0.00 0.00 +0.077 S ATOM 19 O LIG 1 -3.446 -4.087 2.175 0.00 0.00 -0.152 OA ATOM 20 O LIG 1 -4.303 -2.676 0.278 0.00 0.00 -0.152 OA BRANCH 18 21 ATOM 21 C LIG 1 -3.003 -4.874 -0.256 0.00 0.00 +0.123 A ATOM 22 C LIG 1 -3.322 -4.744 -1.607 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -3.110 -5.812 -2.480 0.00 0.00 -0.003 A ATOM 24 C LIG 1 -2.579 -7.010 -2.001 0.00 0.00 -0.022 A ATOM 25 C LIG 1 -2.352 -8.150 -2.934 0.00 0.00 +0.031 C ATOM 26 C LIG 1 -2.260 -7.139 -0.649 0.00 0.00 -0.003 A ATOM 27 C LIG 1 -2.472 -6.072 0.223 0.00 0.00 +0.020 A ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 7 ENDMDL MODEL 2724 REMARK Name = DCSD003035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.125 C ATOM 2 N LIG 1 1.786 -0.047 4.884 0.00 0.00 -0.127 NA ATOM 3 N LIG 1 1.726 -0.484 6.228 0.00 0.00 -0.043 NA ATOM 4 N LIG 1 1.658 -1.814 6.213 0.00 0.00 -0.106 N ATOM 5 C LIG 1 1.669 -2.391 4.880 0.00 0.00 +0.144 C ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 1.885 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.923 0.159 0.605 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.880 0.138 1.999 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 10 C LIG 1 1.762 -2.275 1.959 0.00 0.00 +0.002 A ATOM 11 C LIG 1 1.804 -2.254 0.565 0.00 0.00 +0.000 A ENDBRANCH 1 9 BRANCH 4 12 ATOM 12 S LIG 1 1.575 -2.732 7.625 0.00 0.00 +0.102 S ATOM 13 O LIG 1 0.973 -4.003 7.275 0.00 0.00 -0.146 OA ATOM 14 O LIG 1 1.020 -1.869 8.648 0.00 0.00 -0.146 OA BRANCH 12 15 ATOM 15 C LIG 1 3.290 -2.981 7.932 0.00 0.00 +0.129 A ATOM 16 C LIG 1 3.941 -4.092 7.396 0.00 0.00 +0.020 A ATOM 17 C LIG 1 5.300 -4.291 7.641 0.00 0.00 -0.003 A ATOM 18 C LIG 1 6.008 -3.378 8.422 0.00 0.00 -0.022 A ATOM 19 C LIG 1 7.461 -3.590 8.683 0.00 0.00 +0.031 C ATOM 20 C LIG 1 5.357 -2.267 8.959 0.00 0.00 -0.003 A ATOM 21 C LIG 1 3.999 -2.068 8.714 0.00 0.00 +0.020 A ENDBRANCH 12 15 ENDBRANCH 4 12 TORSDOF 3 ENDMDL MODEL 2725 REMARK Name = DCSD003036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.985 1.221 1.227 0.00 0.00 -0.172 N ATOM 2 H LIG 1 2.128 0.280 1.587 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.007 1.398 0.260 0.00 0.00 +0.273 C ATOM 4 O LIG 1 0.663 2.433 -0.299 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.542 4.518 1.883 0.00 0.00 +0.002 A ATOM 6 C LIG 1 2.713 3.531 1.349 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.833 2.210 1.779 0.00 0.00 +0.107 A ATOM 8 C LIG 1 3.783 1.875 2.745 0.00 0.00 +0.154 A ATOM 9 C LIG 1 4.612 2.861 3.279 0.00 0.00 +0.038 A ATOM 10 C LIG 1 4.492 4.182 2.849 0.00 0.00 +0.003 A BRANCH 8 11 ATOM 11 O LIG 1 3.917 0.590 3.179 0.00 0.00 -0.470 OA ATOM 12 C LIG 1 3.127 0.200 4.301 0.00 0.00 +0.253 C ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 C LIG 1 0.323 0.098 -0.059 0.00 0.00 +0.101 C ATOM 14 C LIG 1 -1.010 -0.045 0.129 0.00 0.00 +0.058 C BRANCH 13 15 ATOM 15 C LIG 1 1.179 -1.030 -0.564 0.00 0.00 +0.179 C ATOM 16 O LIG 1 1.236 -2.109 0.022 0.00 0.00 -0.291 OA ATOM 17 C LIG 1 1.916 -0.800 -1.857 0.00 0.00 +0.077 C ENDBRANCH 13 15 BRANCH 14 18 ATOM 18 S LIG 1 -1.857 -1.553 -0.191 0.00 0.00 -0.107 S BRANCH 18 19 ATOM 19 C LIG 1 -2.295 -1.287 -1.926 0.00 0.00 +0.063 C ATOM 20 C LIG 1 -3.060 -2.478 -2.471 0.00 0.00 +0.013 C ENDBRANCH 18 19 ENDBRANCH 14 18 BRANCH 14 21 ATOM 21 S LIG 1 -2.024 1.266 0.719 0.00 0.00 -0.107 S BRANCH 21 22 ATOM 22 C LIG 1 -1.903 0.961 2.498 0.00 0.00 +0.063 C ATOM 23 C LIG 1 -2.712 1.984 3.271 0.00 0.00 +0.013 C ENDBRANCH 21 22 ENDBRANCH 14 21 ENDBRANCH 3 13 TORSDOF 8 ENDMDL MODEL 2726 REMARK Name = DCSD003037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.985 1.221 1.227 0.00 0.00 -0.175 N ATOM 2 H LIG 1 2.128 0.280 1.587 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.007 1.398 0.260 0.00 0.00 +0.273 C ATOM 4 O LIG 1 0.663 2.433 -0.299 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 3.777 1.860 2.744 0.00 0.00 +0.020 A ATOM 6 C LIG 1 2.833 2.210 1.779 0.00 0.00 +0.074 A ATOM 7 C LIG 1 2.725 3.536 1.359 0.00 0.00 +0.020 A ATOM 8 C LIG 1 3.561 4.511 1.903 0.00 0.00 +0.038 A ATOM 9 C LIG 1 4.505 4.160 2.868 0.00 0.00 +0.139 A ATOM 10 C LIG 1 4.613 2.835 3.289 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 5.320 5.112 3.399 0.00 0.00 -0.475 OA BRANCH 11 12 ATOM 12 C LIG 1 5.762 4.913 4.741 0.00 0.00 +0.205 C ATOM 13 C LIG 1 5.995 6.261 5.389 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 14 ATOM 14 C LIG 1 0.323 0.098 -0.059 0.00 0.00 +0.101 C ATOM 15 C LIG 1 -1.010 -0.045 0.129 0.00 0.00 +0.058 C BRANCH 14 16 ATOM 16 C LIG 1 1.179 -1.030 -0.564 0.00 0.00 +0.179 C ATOM 17 O LIG 1 1.236 -2.109 0.022 0.00 0.00 -0.291 OA ATOM 18 C LIG 1 1.916 -0.800 -1.857 0.00 0.00 +0.077 C ENDBRANCH 14 16 BRANCH 15 19 ATOM 19 S LIG 1 -1.857 -1.553 -0.191 0.00 0.00 -0.107 S BRANCH 19 20 ATOM 20 C LIG 1 -2.295 -1.287 -1.926 0.00 0.00 +0.063 C ATOM 21 C LIG 1 -3.060 -2.478 -2.471 0.00 0.00 +0.013 C ENDBRANCH 19 20 ENDBRANCH 15 19 BRANCH 15 22 ATOM 22 S LIG 1 -2.024 1.266 0.719 0.00 0.00 -0.107 S BRANCH 22 23 ATOM 23 C LIG 1 -1.903 0.961 2.498 0.00 0.00 +0.063 C ATOM 24 C LIG 1 -2.712 1.984 3.271 0.00 0.00 +0.013 C ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 3 14 TORSDOF 9 ENDMDL MODEL 2727 REMARK Name = DCSD003038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.985 1.221 1.227 0.00 0.00 -0.175 N ATOM 2 H LIG 1 2.128 0.280 1.587 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.007 1.398 0.260 0.00 0.00 +0.273 C ATOM 4 O LIG 1 0.663 2.433 -0.299 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 3.777 1.860 2.744 0.00 0.00 +0.018 A ATOM 6 C LIG 1 2.833 2.210 1.779 0.00 0.00 +0.074 A ATOM 7 C LIG 1 2.724 3.536 1.359 0.00 0.00 +0.018 A ATOM 8 C LIG 1 3.560 4.511 1.904 0.00 0.00 +0.013 A ATOM 9 C LIG 1 4.504 4.160 2.869 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 5.535 5.363 3.541 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 4.613 2.835 3.289 0.00 0.00 +0.013 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 0.323 0.098 -0.059 0.00 0.00 +0.101 C ATOM 13 C LIG 1 -1.010 -0.045 0.129 0.00 0.00 +0.058 C BRANCH 12 14 ATOM 14 C LIG 1 1.179 -1.030 -0.564 0.00 0.00 +0.179 C ATOM 15 O LIG 1 1.236 -2.109 0.022 0.00 0.00 -0.291 OA ATOM 16 C LIG 1 1.916 -0.800 -1.857 0.00 0.00 +0.077 C ENDBRANCH 12 14 BRANCH 13 17 ATOM 17 S LIG 1 -1.857 -1.553 -0.191 0.00 0.00 -0.107 S BRANCH 17 18 ATOM 18 C LIG 1 -2.295 -1.287 -1.926 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -3.060 -2.478 -2.471 0.00 0.00 +0.013 C ENDBRANCH 17 18 ENDBRANCH 13 17 BRANCH 13 20 ATOM 20 S LIG 1 -2.024 1.266 0.719 0.00 0.00 -0.107 S BRANCH 20 21 ATOM 21 C LIG 1 -1.903 0.961 2.498 0.00 0.00 +0.063 C ATOM 22 C LIG 1 -2.712 1.984 3.271 0.00 0.00 +0.013 C ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 3 12 TORSDOF 7 ENDMDL MODEL 2728 REMARK Name = DCSD003039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.608 -1.307 0.475 0.00 0.00 +0.081 C ATOM 2 C LIG 1 -0.981 -0.123 0.449 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -0.937 -2.494 -0.129 0.00 0.00 +0.177 C ATOM 4 O LIG 1 0.162 -2.414 -0.674 0.00 0.00 -0.291 OA ATOM 5 C LIG 1 -1.691 -3.806 -0.106 0.00 0.00 +0.070 C ATOM 6 C LIG 1 -2.673 -3.942 1.071 0.00 0.00 +0.015 C ATOM 7 C LIG 1 -3.493 -5.234 0.878 0.00 0.00 +0.001 C ATOM 8 C LIG 1 -1.915 -4.058 2.409 0.00 0.00 +0.001 C ATOM 9 C LIG 1 -3.642 -2.747 1.091 0.00 0.00 +0.070 C ATOM 10 C LIG 1 -2.953 -1.399 1.112 0.00 0.00 +0.177 C ATOM 11 O LIG 1 -3.514 -0.416 1.594 0.00 0.00 -0.291 OA ENDROOT BRANCH 2 12 ATOM 12 S LIG 1 -1.760 1.310 1.065 0.00 0.00 -0.107 S BRANCH 12 13 ATOM 13 C LIG 1 -2.581 1.893 -0.438 0.00 0.00 +0.063 C ATOM 14 C LIG 1 -3.354 3.169 -0.162 0.00 0.00 +0.013 C ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 2 15 ATOM 15 S LIG 1 0.594 0.031 -0.286 0.00 0.00 -0.107 S BRANCH 15 16 ATOM 16 C LIG 1 1.642 -0.312 1.147 0.00 0.00 +0.063 C ATOM 17 C LIG 1 3.108 -0.239 0.764 0.00 0.00 +0.013 C ENDBRANCH 15 16 ENDBRANCH 2 15 TORSDOF 4 ENDMDL MODEL 2729 REMARK Name = DCSD003040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.788 0.558 -0.971 0.00 0.00 +0.081 C ATOM 2 C LIG 1 1.068 -0.159 -0.111 0.00 0.00 +0.056 C ATOM 3 C LIG 1 1.268 1.621 -1.855 0.00 0.00 +0.177 C ATOM 4 O LIG 1 0.105 1.982 -1.915 0.00 0.00 -0.291 OA ATOM 5 C LIG 1 2.404 2.188 -2.673 0.00 0.00 +0.077 C ATOM 6 C LIG 1 3.673 1.417 -2.252 0.00 0.00 +0.077 C ATOM 7 C LIG 1 3.241 0.424 -1.200 0.00 0.00 +0.177 C ATOM 8 O LIG 1 3.975 -0.365 -0.628 0.00 0.00 -0.291 OA ENDROOT BRANCH 2 9 ATOM 9 S LIG 1 1.797 -1.451 0.812 0.00 0.00 -0.107 S BRANCH 9 10 ATOM 10 C LIG 1 1.527 -2.836 -0.320 0.00 0.00 +0.063 C ATOM 11 C LIG 1 2.086 -4.119 0.264 0.00 0.00 +0.013 C ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 2 12 ATOM 12 S LIG 1 -0.652 0.108 0.057 0.00 0.00 -0.107 S BRANCH 12 13 ATOM 13 C LIG 1 -0.646 1.366 1.357 0.00 0.00 +0.063 C ATOM 14 C LIG 1 -2.063 1.784 1.700 0.00 0.00 +0.013 C ENDBRANCH 12 13 ENDBRANCH 2 12 TORSDOF 4 ENDMDL MODEL 2730 REMARK Name = DCSD003041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.832 -0.408 0.576 0.00 0.00 +0.050 C ATOM 2 C LIG 1 0.427 -0.662 0.978 0.00 0.00 +0.053 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.551 -1.014 -0.589 0.00 0.00 +0.175 C ATOM 4 O LIG 1 -1.349 -2.161 -0.974 0.00 0.00 -0.291 OA ATOM 5 C LIG 1 -2.591 -0.147 -1.250 0.00 0.00 +0.077 C ENDBRANCH 1 3 BRANCH 2 6 ATOM 6 S LIG 1 1.410 -1.773 0.040 0.00 0.00 -0.107 S BRANCH 6 7 ATOM 7 C LIG 1 2.180 -0.618 -1.121 0.00 0.00 +0.063 C ATOM 8 C LIG 1 3.106 -1.355 -2.070 0.00 0.00 +0.013 C ENDBRANCH 6 7 ENDBRANCH 2 6 BRANCH 2 9 ATOM 9 S LIG 1 1.190 0.093 2.353 0.00 0.00 -0.107 S BRANCH 9 10 ATOM 10 C LIG 1 1.102 1.826 1.843 0.00 0.00 +0.063 C ATOM 11 C LIG 1 1.719 2.724 2.899 0.00 0.00 +0.013 C ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 5 ENDMDL MODEL 2731 REMARK Name = DCSD003042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.613 1.932 -0.868 0.00 0.00 -0.175 N ATOM 2 H LIG 1 1.525 1.414 -1.740 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.007 1.398 0.260 0.00 0.00 +0.273 C ATOM 4 O LIG 1 0.992 1.842 1.402 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 2.887 3.538 -2.179 0.00 0.00 +0.018 A ATOM 6 C LIG 1 2.346 3.138 -0.957 0.00 0.00 +0.074 A ATOM 7 C LIG 1 2.529 3.929 0.178 0.00 0.00 +0.018 A ATOM 8 C LIG 1 3.252 5.118 0.090 0.00 0.00 +0.018 A ATOM 9 C LIG 1 3.792 5.518 -1.132 0.00 0.00 +0.073 A ATOM 10 C LIG 1 3.610 4.727 -2.267 0.00 0.00 +0.018 A BRANCH 9 11 ATOM 11 N LIG 1 4.516 6.707 -1.219 0.00 0.00 -0.179 N ATOM 12 H LIG 1 4.615 7.245 -0.350 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 5.128 7.267 -2.349 0.00 0.00 +0.246 C ATOM 14 O LIG 1 5.143 6.816 -3.489 0.00 0.00 -0.273 OA ATOM 15 C LIG 1 5.814 8.570 -2.024 0.00 0.00 +0.097 C ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 16 ATOM 16 C LIG 1 0.323 0.098 -0.059 0.00 0.00 +0.101 C ATOM 17 C LIG 1 0.687 -1.046 0.569 0.00 0.00 +0.058 C BRANCH 16 18 ATOM 18 C LIG 1 -0.749 0.118 -1.113 0.00 0.00 +0.179 C ATOM 19 O LIG 1 -0.673 -0.578 -2.123 0.00 0.00 -0.291 OA ATOM 20 C LIG 1 -1.952 0.984 -0.844 0.00 0.00 +0.077 C ENDBRANCH 16 18 BRANCH 17 21 ATOM 21 S LIG 1 -0.049 -2.601 0.209 0.00 0.00 -0.106 S ATOM 22 C LIG 1 -1.409 -2.570 1.402 0.00 0.00 +0.075 C ENDBRANCH 17 21 BRANCH 17 23 ATOM 23 S LIG 1 1.940 -1.084 1.804 0.00 0.00 -0.106 S ATOM 24 C LIG 1 3.383 -1.389 0.756 0.00 0.00 +0.075 C ENDBRANCH 17 23 ENDBRANCH 3 16 TORSDOF 6 ENDMDL MODEL 2732 REMARK Name = DCSD003043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.985 1.221 1.227 0.00 0.00 -0.174 N ATOM 2 H LIG 1 2.128 0.280 1.587 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.007 1.398 0.260 0.00 0.00 +0.273 C ATOM 4 O LIG 1 0.663 2.433 -0.299 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.519 4.525 1.861 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.699 3.526 1.337 0.00 0.00 +0.018 A ATOM 7 C LIG 1 2.833 2.210 1.779 0.00 0.00 +0.084 A ATOM 8 C LIG 1 3.788 1.893 2.746 0.00 0.00 +0.073 A ATOM 9 CL LIG 1 3.990 0.276 3.320 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 4.608 2.893 3.270 0.00 0.00 +0.013 A ATOM 11 C LIG 1 4.473 4.208 2.828 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 0.323 0.098 -0.059 0.00 0.00 +0.101 C ATOM 13 C LIG 1 -1.010 -0.045 0.129 0.00 0.00 +0.058 C BRANCH 12 14 ATOM 14 C LIG 1 1.179 -1.030 -0.564 0.00 0.00 +0.179 C ATOM 15 O LIG 1 1.236 -2.109 0.022 0.00 0.00 -0.291 OA ATOM 16 C LIG 1 1.916 -0.800 -1.857 0.00 0.00 +0.077 C ENDBRANCH 12 14 BRANCH 13 17 ATOM 17 S LIG 1 -1.857 -1.553 -0.191 0.00 0.00 -0.107 S BRANCH 17 18 ATOM 18 C LIG 1 -2.295 -1.287 -1.926 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -3.060 -2.478 -2.471 0.00 0.00 +0.013 C ENDBRANCH 17 18 ENDBRANCH 13 17 BRANCH 13 20 ATOM 20 S LIG 1 -2.024 1.266 0.719 0.00 0.00 -0.107 S BRANCH 20 21 ATOM 21 C LIG 1 -1.903 0.961 2.498 0.00 0.00 +0.063 C ATOM 22 C LIG 1 -2.712 1.984 3.271 0.00 0.00 +0.013 C ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 3 12 TORSDOF 7 ENDMDL MODEL 2733 REMARK Name = DCSD003044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.985 1.221 1.227 0.00 0.00 -0.176 N ATOM 2 H LIG 1 2.128 0.280 1.587 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.007 1.398 0.260 0.00 0.00 +0.273 C ATOM 4 O LIG 1 0.663 2.433 -0.299 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 3.536 4.519 1.878 0.00 0.00 -0.003 A ATOM 6 C LIG 1 4.487 4.189 2.844 0.00 0.00 -0.022 A ATOM 7 C LIG 1 5.369 5.247 3.415 0.00 0.00 +0.031 C ATOM 8 C LIG 1 4.610 2.869 3.278 0.00 0.00 -0.007 A ATOM 9 C LIG 1 3.784 1.879 2.745 0.00 0.00 -0.007 A ATOM 10 C LIG 1 3.936 0.474 3.231 0.00 0.00 +0.032 C ATOM 11 C LIG 1 2.833 2.210 1.779 0.00 0.00 +0.070 A ATOM 12 C LIG 1 2.710 3.530 1.346 0.00 0.00 +0.016 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 0.323 0.098 -0.059 0.00 0.00 +0.101 C ATOM 14 C LIG 1 -1.010 -0.045 0.129 0.00 0.00 +0.058 C BRANCH 13 15 ATOM 15 C LIG 1 1.179 -1.030 -0.564 0.00 0.00 +0.179 C ATOM 16 O LIG 1 1.236 -2.109 0.022 0.00 0.00 -0.291 OA ATOM 17 C LIG 1 1.916 -0.800 -1.857 0.00 0.00 +0.077 C ENDBRANCH 13 15 BRANCH 14 18 ATOM 18 S LIG 1 -1.857 -1.553 -0.191 0.00 0.00 -0.107 S BRANCH 18 19 ATOM 19 C LIG 1 -2.295 -1.287 -1.926 0.00 0.00 +0.063 C ATOM 20 C LIG 1 -3.060 -2.478 -2.471 0.00 0.00 +0.013 C ENDBRANCH 18 19 ENDBRANCH 14 18 BRANCH 14 21 ATOM 21 S LIG 1 -2.024 1.266 0.719 0.00 0.00 -0.107 S BRANCH 21 22 ATOM 22 C LIG 1 -1.903 0.961 2.498 0.00 0.00 +0.063 C ATOM 23 C LIG 1 -2.712 1.984 3.271 0.00 0.00 +0.013 C ENDBRANCH 21 22 ENDBRANCH 14 21 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 2734 REMARK Name = DCSD003045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.985 1.221 1.227 0.00 0.00 -0.175 N ATOM 2 H LIG 1 2.128 0.280 1.587 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.007 1.398 0.260 0.00 0.00 +0.273 C ATOM 4 O LIG 1 0.663 2.433 -0.299 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 4.613 2.835 3.288 0.00 0.00 -0.003 A ATOM 6 C LIG 1 4.505 4.161 2.867 0.00 0.00 -0.022 A ATOM 7 C LIG 1 5.399 5.203 3.449 0.00 0.00 +0.031 C ATOM 8 C LIG 1 3.561 4.511 1.902 0.00 0.00 -0.003 A ATOM 9 C LIG 1 2.725 3.535 1.358 0.00 0.00 +0.016 A ATOM 10 C LIG 1 2.833 2.210 1.779 0.00 0.00 +0.074 A ATOM 11 C LIG 1 3.777 1.860 2.744 0.00 0.00 +0.016 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 0.323 0.098 -0.059 0.00 0.00 +0.101 C ATOM 13 C LIG 1 -1.010 -0.045 0.129 0.00 0.00 +0.058 C BRANCH 12 14 ATOM 14 C LIG 1 1.179 -1.030 -0.564 0.00 0.00 +0.179 C ATOM 15 O LIG 1 1.236 -2.109 0.022 0.00 0.00 -0.291 OA ATOM 16 C LIG 1 1.916 -0.800 -1.857 0.00 0.00 +0.077 C ENDBRANCH 12 14 BRANCH 13 17 ATOM 17 S LIG 1 -1.857 -1.553 -0.191 0.00 0.00 -0.107 S BRANCH 17 18 ATOM 18 C LIG 1 -2.295 -1.287 -1.926 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -3.060 -2.478 -2.471 0.00 0.00 +0.013 C ENDBRANCH 17 18 ENDBRANCH 13 17 BRANCH 13 20 ATOM 20 S LIG 1 -2.024 1.266 0.719 0.00 0.00 -0.107 S BRANCH 20 21 ATOM 21 C LIG 1 -1.903 0.961 2.498 0.00 0.00 +0.063 C ATOM 22 C LIG 1 -2.712 1.984 3.271 0.00 0.00 +0.013 C ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 3 12 TORSDOF 7 ENDMDL MODEL 2735 REMARK Name = DCSD003046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.370 -0.148 -0.905 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.039 0.734 0.071 0.00 0.00 +0.053 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.583 0.674 -2.918 0.00 0.00 +0.003 A ATOM 4 C LIG 1 0.406 0.193 -2.344 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.738 0.035 -3.127 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -0.704 0.357 -4.484 0.00 0.00 +0.037 A ATOM 7 C LIG 1 0.473 0.838 -5.058 0.00 0.00 +0.139 A ATOM 8 C LIG 1 1.616 0.997 -4.275 0.00 0.00 +0.037 A BRANCH 7 9 ATOM 9 O LIG 1 0.506 1.153 -6.381 0.00 0.00 -0.471 OA ATOM 10 C LIG 1 1.742 1.639 -6.903 0.00 0.00 +0.253 C ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 1 11 ATOM 11 C LIG 1 0.745 -1.561 -0.550 0.00 0.00 +0.174 C ATOM 12 O LIG 1 1.724 -1.800 0.153 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 -0.093 -2.666 -1.138 0.00 0.00 +0.077 C ENDBRANCH 1 11 BRANCH 2 14 ATOM 14 S LIG 1 -0.409 2.397 -0.291 0.00 0.00 -0.107 S BRANCH 14 15 ATOM 15 C LIG 1 1.224 3.172 -0.215 0.00 0.00 +0.063 C ATOM 16 C LIG 1 1.122 4.658 -0.498 0.00 0.00 +0.013 C ENDBRANCH 14 15 ENDBRANCH 2 14 BRANCH 2 17 ATOM 17 S LIG 1 0.006 0.296 1.774 0.00 0.00 -0.107 S BRANCH 17 18 ATOM 18 C LIG 1 -1.713 -0.250 1.908 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -2.021 -0.698 3.324 0.00 0.00 +0.013 C ENDBRANCH 17 18 ENDBRANCH 2 17 TORSDOF 7 ENDMDL MODEL 2736 REMARK Name = DCSD003047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.719 -0.557 -3.913 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -0.924 0.514 -4.718 0.00 0.00 +0.063 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.250 -1.862 -4.472 0.00 0.00 +0.349 C ATOM 4 O LIG 1 0.798 -2.031 -5.076 0.00 0.00 -0.245 OA BRANCH 3 5 ATOM 5 O LIG 1 -1.183 -2.807 -4.174 0.00 0.00 -0.441 OA ATOM 6 C LIG 1 -0.882 -4.131 -4.627 0.00 0.00 +0.256 C ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 7 ATOM 7 C LIG 1 -0.954 -0.472 -2.438 0.00 0.00 +0.349 C ATOM 8 O LIG 1 -2.021 -0.198 -1.912 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 0.217 -0.763 -1.808 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 0.166 -0.741 -0.378 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 S LIG 1 -1.474 2.072 -4.110 0.00 0.00 -0.107 S BRANCH 11 12 ATOM 12 C LIG 1 0.127 2.841 -3.767 0.00 0.00 +0.063 C ATOM 13 C LIG 1 -0.062 4.240 -3.213 0.00 0.00 +0.013 C ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 2 14 ATOM 14 S LIG 1 -0.661 0.463 -6.457 0.00 0.00 -0.107 S BRANCH 14 15 ATOM 15 C LIG 1 -2.311 -0.051 -6.994 0.00 0.00 +0.063 C ATOM 16 C LIG 1 -2.365 -0.177 -8.505 0.00 0.00 +0.013 C ENDBRANCH 14 15 ENDBRANCH 2 14 TORSDOF 8 ENDMDL MODEL 2737 REMARK Name = DCSD003048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.370 -0.148 -0.905 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.039 0.734 0.071 0.00 0.00 +0.053 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.583 0.674 -2.918 0.00 0.00 +0.002 A ATOM 4 C LIG 1 0.406 0.193 -2.344 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.738 0.035 -3.127 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.705 0.357 -4.484 0.00 0.00 +0.030 A ATOM 7 C LIG 1 0.472 0.838 -5.058 0.00 0.00 +0.140 A ATOM 8 F LIG 1 0.503 1.149 -6.360 0.00 0.00 -0.204 F ATOM 9 C LIG 1 1.616 0.997 -4.275 0.00 0.00 +0.030 A ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 C LIG 1 0.745 -1.561 -0.550 0.00 0.00 +0.174 C ATOM 11 O LIG 1 1.724 -1.800 0.153 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 -0.093 -2.666 -1.138 0.00 0.00 +0.077 C ENDBRANCH 1 10 BRANCH 2 13 ATOM 13 S LIG 1 -0.409 2.397 -0.291 0.00 0.00 -0.107 S BRANCH 13 14 ATOM 14 C LIG 1 1.224 3.172 -0.215 0.00 0.00 +0.063 C ATOM 15 C LIG 1 1.122 4.658 -0.498 0.00 0.00 +0.013 C ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 2 16 ATOM 16 S LIG 1 0.006 0.296 1.774 0.00 0.00 -0.107 S BRANCH 16 17 ATOM 17 C LIG 1 -1.713 -0.250 1.908 0.00 0.00 +0.063 C ATOM 18 C LIG 1 -2.021 -0.698 3.324 0.00 0.00 +0.013 C ENDBRANCH 16 17 ENDBRANCH 2 16 TORSDOF 6 ENDMDL MODEL 2738 REMARK Name = DCSD003049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.639 -2.864 -0.004 0.00 0.00 -0.175 N ATOM 2 H LIG 1 2.513 -2.435 -0.302 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.609 -1.994 0.334 0.00 0.00 +0.270 C ATOM 4 O LIG 1 -0.514 -2.284 0.728 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 2.713 -6.401 -0.328 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.554 -7.069 0.069 0.00 0.00 -0.022 A ATOM 7 C LIG 1 1.524 -8.560 0.094 0.00 0.00 +0.031 C ATOM 8 C LIG 1 0.423 -6.342 0.441 0.00 0.00 -0.003 A ATOM 9 C LIG 1 0.452 -4.948 0.417 0.00 0.00 +0.016 A ATOM 10 C LIG 1 1.610 -4.280 0.021 0.00 0.00 +0.074 A ATOM 11 C LIG 1 2.741 -5.007 -0.352 0.00 0.00 +0.016 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 1.047 -0.569 0.172 0.00 0.00 +0.072 C ATOM 13 C LIG 1 0.612 0.494 0.876 0.00 0.00 +0.055 C BRANCH 13 14 ATOM 14 S LIG 1 -0.540 0.406 2.183 0.00 0.00 -0.107 S BRANCH 14 15 ATOM 15 C LIG 1 0.588 0.167 3.577 0.00 0.00 +0.063 C ATOM 16 C LIG 1 -0.187 0.057 4.876 0.00 0.00 +0.013 C ENDBRANCH 14 15 ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 S LIG 1 1.271 2.079 0.510 0.00 0.00 -0.107 S BRANCH 17 18 ATOM 18 C LIG 1 0.096 2.630 -0.750 0.00 0.00 +0.063 C ATOM 19 C LIG 1 0.457 4.018 -1.245 0.00 0.00 +0.013 C ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 12 TORSDOF 6 ENDMDL MODEL 2739 REMARK Name = DCSD003050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.545 -1.211 0.495 0.00 0.00 +0.199 C ATOM 2 O LIG 1 -2.257 -1.679 -0.387 0.00 0.00 -0.286 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -0.376 -1.797 2.620 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -1.544 -1.803 1.857 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.711 -2.367 2.372 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -2.711 -2.925 3.651 0.00 0.00 -0.004 A ATOM 7 C LIG 1 -1.543 -2.918 4.414 0.00 0.00 -0.022 A ATOM 8 C LIG 1 -1.542 -3.515 5.781 0.00 0.00 +0.031 C ATOM 9 C LIG 1 -0.376 -2.354 3.899 0.00 0.00 -0.004 A ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 C LIG 1 -0.607 -0.071 0.223 0.00 0.00 +0.085 C ATOM 11 C LIG 1 0.345 -0.169 -0.736 0.00 0.00 +0.056 C BRANCH 10 12 ATOM 12 C LIG 1 -0.716 1.147 1.099 0.00 0.00 +0.177 C ATOM 13 O LIG 1 0.242 1.561 1.748 0.00 0.00 -0.291 OA ATOM 14 C LIG 1 -2.037 1.871 1.103 0.00 0.00 +0.077 C ENDBRANCH 10 12 BRANCH 11 15 ATOM 15 S LIG 1 0.552 -1.615 -1.717 0.00 0.00 -0.106 S ATOM 16 C LIG 1 1.732 -2.515 -0.682 0.00 0.00 +0.075 C ENDBRANCH 11 15 BRANCH 11 17 ATOM 17 S LIG 1 1.468 1.136 -1.094 0.00 0.00 -0.106 S ATOM 18 C LIG 1 0.515 2.012 -2.358 0.00 0.00 +0.075 C ENDBRANCH 11 17 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 2740 REMARK Name = DCSD003051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.613 1.932 -0.868 0.00 0.00 -0.175 N ATOM 2 H LIG 1 1.525 1.414 -1.740 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.007 1.398 0.260 0.00 0.00 +0.273 C ATOM 4 O LIG 1 0.992 1.842 1.402 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 2.887 3.538 -2.179 0.00 0.00 +0.020 A ATOM 6 C LIG 1 2.346 3.138 -0.957 0.00 0.00 +0.074 A ATOM 7 C LIG 1 2.529 3.929 0.178 0.00 0.00 +0.020 A ATOM 8 C LIG 1 3.252 5.118 0.090 0.00 0.00 +0.038 A ATOM 9 C LIG 1 3.793 5.517 -1.132 0.00 0.00 +0.139 A ATOM 10 C LIG 1 3.610 4.727 -2.267 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 4.499 6.678 -1.217 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 5.024 7.026 -2.497 0.00 0.00 +0.253 C ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 0.323 0.098 -0.059 0.00 0.00 +0.101 C ATOM 14 C LIG 1 0.687 -1.046 0.569 0.00 0.00 +0.058 C BRANCH 13 15 ATOM 15 C LIG 1 -0.749 0.118 -1.113 0.00 0.00 +0.179 C ATOM 16 O LIG 1 -0.673 -0.578 -2.123 0.00 0.00 -0.291 OA ATOM 17 C LIG 1 -1.952 0.984 -0.844 0.00 0.00 +0.077 C ENDBRANCH 13 15 BRANCH 14 18 ATOM 18 S LIG 1 -0.049 -2.601 0.209 0.00 0.00 -0.106 S ATOM 19 C LIG 1 -1.409 -2.570 1.402 0.00 0.00 +0.075 C ENDBRANCH 14 18 BRANCH 14 20 ATOM 20 S LIG 1 1.940 -1.084 1.804 0.00 0.00 -0.106 S ATOM 21 C LIG 1 3.383 -1.389 0.756 0.00 0.00 +0.075 C ENDBRANCH 14 20 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 2741 REMARK Name = DCSD003052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.985 1.221 1.227 0.00 0.00 -0.175 N ATOM 2 H LIG 1 2.128 0.280 1.587 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.007 1.398 0.260 0.00 0.00 +0.273 C ATOM 4 O LIG 1 0.663 2.433 -0.299 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 4.613 2.835 3.288 0.00 0.00 -0.003 A ATOM 6 C LIG 1 4.505 4.161 2.867 0.00 0.00 -0.022 A ATOM 7 C LIG 1 5.399 5.203 3.449 0.00 0.00 +0.031 C ATOM 8 C LIG 1 3.561 4.511 1.902 0.00 0.00 -0.003 A ATOM 9 C LIG 1 2.725 3.535 1.358 0.00 0.00 +0.016 A ATOM 10 C LIG 1 2.833 2.210 1.779 0.00 0.00 +0.074 A ATOM 11 C LIG 1 3.777 1.860 2.744 0.00 0.00 +0.016 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 0.323 0.098 -0.059 0.00 0.00 +0.101 C ATOM 13 C LIG 1 -1.010 -0.045 0.129 0.00 0.00 +0.058 C BRANCH 12 14 ATOM 14 C LIG 1 1.179 -1.030 -0.564 0.00 0.00 +0.179 C ATOM 15 O LIG 1 1.236 -2.109 0.022 0.00 0.00 -0.291 OA ATOM 16 C LIG 1 1.916 -0.800 -1.857 0.00 0.00 +0.077 C ENDBRANCH 12 14 BRANCH 13 17 ATOM 17 S LIG 1 -1.857 -1.553 -0.191 0.00 0.00 -0.106 S ATOM 18 C LIG 1 -2.295 -1.287 -1.926 0.00 0.00 +0.075 C ENDBRANCH 13 17 BRANCH 13 19 ATOM 19 S LIG 1 -2.024 1.266 0.719 0.00 0.00 -0.106 S ATOM 20 C LIG 1 -1.903 0.961 2.498 0.00 0.00 +0.075 C ENDBRANCH 13 19 ENDBRANCH 3 12 TORSDOF 5 ENDMDL MODEL 2742 REMARK Name = DCSD003053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.613 1.932 -0.868 0.00 0.00 -0.175 N ATOM 2 H LIG 1 1.525 1.414 -1.740 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.007 1.398 0.260 0.00 0.00 +0.273 C ATOM 4 O LIG 1 0.992 1.842 1.402 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 2.887 3.538 -2.179 0.00 0.00 +0.020 A ATOM 6 C LIG 1 2.346 3.138 -0.957 0.00 0.00 +0.074 A ATOM 7 C LIG 1 2.529 3.929 0.178 0.00 0.00 +0.020 A ATOM 8 C LIG 1 3.252 5.118 0.090 0.00 0.00 +0.038 A ATOM 9 C LIG 1 3.793 5.517 -1.132 0.00 0.00 +0.139 A ATOM 10 C LIG 1 3.610 4.727 -2.267 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 4.499 6.678 -1.217 0.00 0.00 -0.475 OA BRANCH 11 12 ATOM 12 C LIG 1 5.533 6.738 -2.198 0.00 0.00 +0.205 C ATOM 13 C LIG 1 6.615 7.681 -1.716 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 14 ATOM 14 C LIG 1 0.323 0.098 -0.059 0.00 0.00 +0.101 C ATOM 15 C LIG 1 0.687 -1.046 0.569 0.00 0.00 +0.058 C BRANCH 14 16 ATOM 16 C LIG 1 -0.749 0.118 -1.113 0.00 0.00 +0.179 C ATOM 17 O LIG 1 -0.673 -0.578 -2.123 0.00 0.00 -0.291 OA ATOM 18 C LIG 1 -1.952 0.984 -0.844 0.00 0.00 +0.077 C ENDBRANCH 14 16 BRANCH 15 19 ATOM 19 S LIG 1 -0.049 -2.601 0.209 0.00 0.00 -0.106 S ATOM 20 C LIG 1 -1.409 -2.570 1.402 0.00 0.00 +0.075 C ENDBRANCH 15 19 BRANCH 15 21 ATOM 21 S LIG 1 1.940 -1.084 1.804 0.00 0.00 -0.106 S ATOM 22 C LIG 1 3.383 -1.389 0.756 0.00 0.00 +0.075 C ENDBRANCH 15 21 ENDBRANCH 3 14 TORSDOF 7 ENDMDL MODEL 2743 REMARK Name = DCSD003054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.985 1.221 1.227 0.00 0.00 -0.175 N ATOM 2 H LIG 1 2.128 0.280 1.587 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.007 1.398 0.260 0.00 0.00 +0.273 C ATOM 4 O LIG 1 0.663 2.433 -0.299 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 4.505 4.160 2.869 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.561 4.511 1.904 0.00 0.00 +0.001 A ATOM 7 C LIG 1 2.725 3.536 1.359 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.833 2.210 1.779 0.00 0.00 +0.074 A ATOM 9 C LIG 1 3.777 1.859 2.744 0.00 0.00 +0.017 A ATOM 10 C LIG 1 4.613 2.834 3.289 0.00 0.00 +0.001 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 0.323 0.098 -0.059 0.00 0.00 +0.101 C ATOM 12 C LIG 1 -1.010 -0.045 0.129 0.00 0.00 +0.058 C BRANCH 11 13 ATOM 13 C LIG 1 1.179 -1.030 -0.564 0.00 0.00 +0.179 C ATOM 14 O LIG 1 1.236 -2.109 0.022 0.00 0.00 -0.291 OA ATOM 15 C LIG 1 1.916 -0.800 -1.857 0.00 0.00 +0.077 C ENDBRANCH 11 13 BRANCH 12 16 ATOM 16 S LIG 1 -1.857 -1.553 -0.191 0.00 0.00 -0.106 S ATOM 17 C LIG 1 -2.295 -1.287 -1.926 0.00 0.00 +0.075 C ENDBRANCH 12 16 BRANCH 12 18 ATOM 18 S LIG 1 -2.024 1.266 0.719 0.00 0.00 -0.106 S ATOM 19 C LIG 1 -1.903 0.961 2.498 0.00 0.00 +0.075 C ENDBRANCH 12 18 ENDBRANCH 3 11 TORSDOF 5 ENDMDL MODEL 2744 REMARK Name = DCSD003055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.985 1.221 1.227 0.00 0.00 -0.176 N ATOM 2 H LIG 1 2.128 0.280 1.587 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.007 1.398 0.260 0.00 0.00 +0.273 C ATOM 4 O LIG 1 0.663 2.433 -0.299 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 4.486 4.189 2.844 0.00 0.00 -0.000 A ATOM 6 C LIG 1 4.610 2.869 3.278 0.00 0.00 -0.003 A ATOM 7 C LIG 1 3.783 1.880 2.746 0.00 0.00 -0.006 A ATOM 8 C LIG 1 3.938 0.474 3.229 0.00 0.00 +0.032 C ATOM 9 C LIG 1 2.833 2.210 1.779 0.00 0.00 +0.070 A ATOM 10 C LIG 1 2.710 3.530 1.346 0.00 0.00 +0.016 A ATOM 11 C LIG 1 3.536 4.520 1.878 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 0.323 0.098 -0.059 0.00 0.00 +0.101 C ATOM 13 C LIG 1 -1.010 -0.045 0.129 0.00 0.00 +0.058 C BRANCH 12 14 ATOM 14 C LIG 1 1.179 -1.030 -0.564 0.00 0.00 +0.179 C ATOM 15 O LIG 1 1.236 -2.109 0.022 0.00 0.00 -0.291 OA ATOM 16 C LIG 1 1.916 -0.800 -1.857 0.00 0.00 +0.077 C ENDBRANCH 12 14 BRANCH 13 17 ATOM 17 S LIG 1 -1.857 -1.553 -0.191 0.00 0.00 -0.106 S ATOM 18 C LIG 1 -2.295 -1.287 -1.926 0.00 0.00 +0.075 C ENDBRANCH 13 17 BRANCH 13 19 ATOM 19 S LIG 1 -2.024 1.266 0.719 0.00 0.00 -0.106 S ATOM 20 C LIG 1 -1.903 0.961 2.498 0.00 0.00 +0.075 C ENDBRANCH 13 19 ENDBRANCH 3 12 TORSDOF 5 ENDMDL MODEL 2745 REMARK Name = DCSD003056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.370 -0.148 -0.905 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.039 0.734 0.071 0.00 0.00 +0.053 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.583 0.674 -2.918 0.00 0.00 +0.002 A ATOM 4 C LIG 1 0.406 0.193 -2.344 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.738 0.035 -3.127 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.705 0.357 -4.484 0.00 0.00 +0.030 A ATOM 7 C LIG 1 0.472 0.838 -5.058 0.00 0.00 +0.140 A ATOM 8 F LIG 1 0.503 1.149 -6.360 0.00 0.00 -0.204 F ATOM 9 C LIG 1 1.616 0.997 -4.275 0.00 0.00 +0.030 A ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 C LIG 1 0.745 -1.561 -0.550 0.00 0.00 +0.174 C ATOM 11 O LIG 1 1.724 -1.800 0.153 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 -0.093 -2.666 -1.138 0.00 0.00 +0.077 C ENDBRANCH 1 10 BRANCH 2 13 ATOM 13 S LIG 1 -0.409 2.397 -0.291 0.00 0.00 -0.106 S ATOM 14 C LIG 1 1.224 3.172 -0.215 0.00 0.00 +0.075 C ENDBRANCH 2 13 BRANCH 2 15 ATOM 15 S LIG 1 0.006 0.296 1.774 0.00 0.00 -0.106 S ATOM 16 C LIG 1 -1.713 -0.250 1.908 0.00 0.00 +0.075 C ENDBRANCH 2 15 TORSDOF 4 ENDMDL MODEL 2746 REMARK Name = DCSD003057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.719 -0.557 -3.913 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -0.924 0.514 -4.718 0.00 0.00 +0.063 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.250 -1.862 -4.472 0.00 0.00 +0.349 C ATOM 4 O LIG 1 0.798 -2.031 -5.076 0.00 0.00 -0.245 OA BRANCH 3 5 ATOM 5 O LIG 1 -1.183 -2.807 -4.174 0.00 0.00 -0.441 OA ATOM 6 C LIG 1 -0.882 -4.131 -4.627 0.00 0.00 +0.256 C ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 7 ATOM 7 C LIG 1 -0.954 -0.472 -2.438 0.00 0.00 +0.349 C ATOM 8 O LIG 1 -2.021 -0.198 -1.912 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 0.217 -0.763 -1.808 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 0.166 -0.741 -0.378 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 S LIG 1 -1.474 2.072 -4.110 0.00 0.00 -0.106 S ATOM 12 C LIG 1 0.127 2.841 -3.767 0.00 0.00 +0.075 C ENDBRANCH 2 11 BRANCH 2 13 ATOM 13 S LIG 1 -0.661 0.463 -6.457 0.00 0.00 -0.106 S ATOM 14 C LIG 1 -2.311 -0.051 -6.994 0.00 0.00 +0.075 C ENDBRANCH 2 13 TORSDOF 6 ENDMDL MODEL 2747 REMARK Name = DCSD003058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.613 1.932 -0.868 0.00 0.00 -0.172 N ATOM 2 H LIG 1 1.525 1.414 -1.740 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.007 1.398 0.260 0.00 0.00 +0.273 C ATOM 4 O LIG 1 0.992 1.842 1.402 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.241 5.110 0.115 0.00 0.00 +0.002 A ATOM 6 C LIG 1 2.521 3.918 0.187 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.346 3.138 -0.957 0.00 0.00 +0.107 A ATOM 8 C LIG 1 2.892 3.551 -2.172 0.00 0.00 +0.154 A ATOM 9 C LIG 1 3.613 4.743 -2.244 0.00 0.00 +0.038 A ATOM 10 C LIG 1 3.787 5.523 -1.101 0.00 0.00 +0.003 A BRANCH 8 11 ATOM 11 O LIG 1 2.733 2.804 -3.301 0.00 0.00 -0.470 OA ATOM 12 C LIG 1 1.588 3.080 -4.104 0.00 0.00 +0.253 C ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 C LIG 1 0.323 0.098 -0.059 0.00 0.00 +0.101 C ATOM 14 C LIG 1 0.687 -1.046 0.569 0.00 0.00 +0.058 C BRANCH 13 15 ATOM 15 C LIG 1 -0.749 0.118 -1.113 0.00 0.00 +0.179 C ATOM 16 O LIG 1 -0.673 -0.578 -2.123 0.00 0.00 -0.291 OA ATOM 17 C LIG 1 -1.952 0.984 -0.844 0.00 0.00 +0.077 C ENDBRANCH 13 15 BRANCH 14 18 ATOM 18 S LIG 1 -0.049 -2.601 0.209 0.00 0.00 -0.106 S ATOM 19 C LIG 1 -1.409 -2.570 1.402 0.00 0.00 +0.075 C ENDBRANCH 14 18 BRANCH 14 20 ATOM 20 S LIG 1 1.940 -1.084 1.804 0.00 0.00 -0.106 S ATOM 21 C LIG 1 3.383 -1.389 0.756 0.00 0.00 +0.075 C ENDBRANCH 14 20 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 2748 REMARK Name = DCSD003059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.613 1.932 -0.868 0.00 0.00 -0.176 N ATOM 2 H LIG 1 1.525 1.414 -1.740 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.007 1.398 0.260 0.00 0.00 +0.273 C ATOM 4 O LIG 1 0.992 1.842 1.402 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 3.239 5.107 0.122 0.00 0.00 -0.003 A ATOM 6 C LIG 1 3.787 5.524 -1.091 0.00 0.00 -0.022 A ATOM 7 C LIG 1 4.559 6.798 -1.163 0.00 0.00 +0.031 C ATOM 8 C LIG 1 3.615 4.747 -2.237 0.00 0.00 -0.007 A ATOM 9 C LIG 1 2.895 3.554 -2.170 0.00 0.00 -0.007 A ATOM 10 C LIG 1 2.729 2.741 -3.413 0.00 0.00 +0.032 C ATOM 11 C LIG 1 2.346 3.138 -0.957 0.00 0.00 +0.070 A ATOM 12 C LIG 1 2.518 3.915 0.189 0.00 0.00 +0.016 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 0.323 0.098 -0.059 0.00 0.00 +0.101 C ATOM 14 C LIG 1 0.687 -1.046 0.569 0.00 0.00 +0.058 C BRANCH 13 15 ATOM 15 C LIG 1 -0.749 0.118 -1.113 0.00 0.00 +0.179 C ATOM 16 O LIG 1 -0.673 -0.578 -2.123 0.00 0.00 -0.291 OA ATOM 17 C LIG 1 -1.952 0.984 -0.844 0.00 0.00 +0.077 C ENDBRANCH 13 15 BRANCH 14 18 ATOM 18 S LIG 1 -0.049 -2.601 0.209 0.00 0.00 -0.106 S ATOM 19 C LIG 1 -1.409 -2.570 1.402 0.00 0.00 +0.075 C ENDBRANCH 14 18 BRANCH 14 20 ATOM 20 S LIG 1 1.940 -1.084 1.804 0.00 0.00 -0.106 S ATOM 21 C LIG 1 3.383 -1.389 0.756 0.00 0.00 +0.075 C ENDBRANCH 14 20 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 2749 REMARK Name = DCSD003060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.174 -0.146 -0.028 0.00 0.00 +0.081 C ATOM 2 C LIG 1 -0.854 0.720 0.132 0.00 0.00 +0.056 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.801 -0.840 1.147 0.00 0.00 +0.177 C ATOM 4 O LIG 1 1.365 -0.210 2.039 0.00 0.00 -0.291 OA ATOM 5 C LIG 1 0.756 -2.345 1.155 0.00 0.00 +0.077 C ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 0.734 -0.454 -1.386 0.00 0.00 +0.177 C ATOM 7 O LIG 1 0.048 -0.980 -2.260 0.00 0.00 -0.291 OA ATOM 8 C LIG 1 2.189 -0.137 -1.612 0.00 0.00 +0.077 C ENDBRANCH 1 6 BRANCH 2 9 ATOM 9 S LIG 1 -1.611 1.550 -1.222 0.00 0.00 -0.106 S ATOM 10 C LIG 1 -0.579 3.035 -1.276 0.00 0.00 +0.075 C ENDBRANCH 2 9 BRANCH 2 11 ATOM 11 S LIG 1 -1.533 1.101 1.709 0.00 0.00 -0.106 S ATOM 12 C LIG 1 -2.809 -0.178 1.802 0.00 0.00 +0.075 C ENDBRANCH 2 11 TORSDOF 4 ENDMDL MODEL 2750 REMARK Name = DCSD003061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.985 1.221 1.227 0.00 0.00 -0.175 N ATOM 2 H LIG 1 2.128 0.280 1.587 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.007 1.398 0.260 0.00 0.00 +0.273 C ATOM 4 O LIG 1 0.663 2.433 -0.299 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 3.777 1.860 2.744 0.00 0.00 +0.018 A ATOM 6 C LIG 1 2.833 2.210 1.779 0.00 0.00 +0.074 A ATOM 7 C LIG 1 2.724 3.536 1.359 0.00 0.00 +0.018 A ATOM 8 C LIG 1 3.560 4.511 1.904 0.00 0.00 +0.013 A ATOM 9 C LIG 1 4.504 4.160 2.869 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 5.535 5.363 3.541 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 4.613 2.835 3.289 0.00 0.00 +0.013 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 0.323 0.098 -0.059 0.00 0.00 +0.101 C ATOM 13 C LIG 1 -1.010 -0.045 0.129 0.00 0.00 +0.058 C BRANCH 12 14 ATOM 14 C LIG 1 1.179 -1.030 -0.564 0.00 0.00 +0.179 C ATOM 15 O LIG 1 1.236 -2.109 0.022 0.00 0.00 -0.291 OA ATOM 16 C LIG 1 1.916 -0.800 -1.857 0.00 0.00 +0.077 C ENDBRANCH 12 14 BRANCH 13 17 ATOM 17 S LIG 1 -1.857 -1.553 -0.191 0.00 0.00 -0.106 S ATOM 18 C LIG 1 -2.295 -1.287 -1.926 0.00 0.00 +0.075 C ENDBRANCH 13 17 BRANCH 13 19 ATOM 19 S LIG 1 -2.024 1.266 0.719 0.00 0.00 -0.106 S ATOM 20 C LIG 1 -1.903 0.961 2.498 0.00 0.00 +0.075 C ENDBRANCH 13 19 ENDBRANCH 3 12 TORSDOF 5 ENDMDL MODEL 2751 REMARK Name = DCSD003062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.985 1.221 1.227 0.00 0.00 -0.174 N ATOM 2 H LIG 1 2.128 0.280 1.587 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.007 1.398 0.260 0.00 0.00 +0.273 C ATOM 4 O LIG 1 0.663 2.433 -0.299 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.519 4.525 1.861 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.699 3.526 1.337 0.00 0.00 +0.018 A ATOM 7 C LIG 1 2.833 2.210 1.779 0.00 0.00 +0.084 A ATOM 8 C LIG 1 3.788 1.893 2.746 0.00 0.00 +0.073 A ATOM 9 CL LIG 1 3.990 0.276 3.320 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 4.608 2.893 3.270 0.00 0.00 +0.013 A ATOM 11 C LIG 1 4.473 4.208 2.828 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 0.323 0.098 -0.059 0.00 0.00 +0.101 C ATOM 13 C LIG 1 -1.010 -0.045 0.129 0.00 0.00 +0.058 C BRANCH 12 14 ATOM 14 C LIG 1 1.179 -1.030 -0.564 0.00 0.00 +0.179 C ATOM 15 O LIG 1 1.236 -2.109 0.022 0.00 0.00 -0.291 OA ATOM 16 C LIG 1 1.916 -0.800 -1.857 0.00 0.00 +0.077 C ENDBRANCH 12 14 BRANCH 13 17 ATOM 17 S LIG 1 -1.857 -1.553 -0.191 0.00 0.00 -0.106 S ATOM 18 C LIG 1 -2.295 -1.287 -1.926 0.00 0.00 +0.075 C ENDBRANCH 13 17 BRANCH 13 19 ATOM 19 S LIG 1 -2.024 1.266 0.719 0.00 0.00 -0.106 S ATOM 20 C LIG 1 -1.903 0.961 2.498 0.00 0.00 +0.075 C ENDBRANCH 13 19 ENDBRANCH 3 12 TORSDOF 5 ENDMDL MODEL 2752 REMARK Name = DCSD003063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.608 -1.307 0.475 0.00 0.00 +0.081 C ATOM 2 C LIG 1 -0.981 -0.123 0.449 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -0.937 -2.494 -0.129 0.00 0.00 +0.177 C ATOM 4 O LIG 1 0.162 -2.414 -0.674 0.00 0.00 -0.291 OA ATOM 5 C LIG 1 -1.691 -3.806 -0.106 0.00 0.00 +0.070 C ATOM 6 C LIG 1 -2.673 -3.942 1.071 0.00 0.00 +0.015 C ATOM 7 C LIG 1 -3.493 -5.234 0.878 0.00 0.00 +0.001 C ATOM 8 C LIG 1 -1.915 -4.058 2.409 0.00 0.00 +0.001 C ATOM 9 C LIG 1 -3.642 -2.747 1.091 0.00 0.00 +0.070 C ATOM 10 C LIG 1 -2.953 -1.399 1.112 0.00 0.00 +0.177 C ATOM 11 O LIG 1 -3.514 -0.416 1.594 0.00 0.00 -0.291 OA ENDROOT BRANCH 2 12 ATOM 12 S LIG 1 -1.760 1.310 1.065 0.00 0.00 -0.106 S ATOM 13 C LIG 1 -2.581 1.893 -0.438 0.00 0.00 +0.075 C ENDBRANCH 2 12 BRANCH 2 14 ATOM 14 S LIG 1 0.594 0.031 -0.286 0.00 0.00 -0.106 S ATOM 15 C LIG 1 1.642 -0.312 1.147 0.00 0.00 +0.075 C ENDBRANCH 2 14 TORSDOF 2 ENDMDL MODEL 2753 REMARK Name = DCSD003064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.323 0.098 -0.059 0.00 0.00 +0.101 C ATOM 2 C LIG 1 -1.010 -0.045 0.129 0.00 0.00 +0.058 C ENDROOT BRANCH 1 5 ATOM 3 N LIG 1 1.985 1.221 1.227 0.00 0.00 -0.175 N ATOM 4 H LIG 1 2.128 0.280 1.587 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.007 1.398 0.260 0.00 0.00 +0.273 C ATOM 6 O LIG 1 0.663 2.433 -0.299 0.00 0.00 -0.268 OA BRANCH 3 10 ATOM 7 C LIG 1 4.505 4.160 2.869 0.00 0.00 +0.000 A ATOM 8 C LIG 1 3.561 4.511 1.904 0.00 0.00 +0.001 A ATOM 9 C LIG 1 2.725 3.536 1.359 0.00 0.00 +0.017 A ATOM 10 C LIG 1 2.833 2.210 1.779 0.00 0.00 +0.074 A ATOM 11 C LIG 1 3.777 1.859 2.744 0.00 0.00 +0.017 A ATOM 12 C LIG 1 4.613 2.834 3.289 0.00 0.00 +0.001 A ENDBRANCH 3 10 ENDBRANCH 1 5 BRANCH 1 13 ATOM 13 C LIG 1 1.179 -1.030 -0.564 0.00 0.00 +0.179 C ATOM 14 O LIG 1 1.236 -2.109 0.022 0.00 0.00 -0.291 OA ATOM 15 C LIG 1 1.916 -0.800 -1.857 0.00 0.00 +0.077 C ENDBRANCH 1 13 BRANCH 2 16 ATOM 16 S LIG 1 -1.857 -1.553 -0.191 0.00 0.00 -0.107 S BRANCH 16 17 ATOM 17 C LIG 1 -2.295 -1.287 -1.926 0.00 0.00 +0.063 C ATOM 18 C LIG 1 -3.060 -2.478 -2.471 0.00 0.00 +0.013 C ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 2 19 ATOM 19 S LIG 1 -2.024 1.266 0.719 0.00 0.00 -0.107 S BRANCH 19 20 ATOM 20 C LIG 1 -1.903 0.961 2.498 0.00 0.00 +0.063 C ATOM 21 C LIG 1 -2.712 1.984 3.271 0.00 0.00 +0.013 C ENDBRANCH 19 20 ENDBRANCH 2 19 TORSDOF 7 ENDMDL MODEL 2754 REMARK Name = DCSD003065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.173 0.860 1.549 0.00 0.00 +0.081 C ATOM 2 C LIG 1 0.987 0.158 0.423 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -0.012 1.445 2.245 0.00 0.00 +0.177 C ATOM 4 O LIG 1 -1.147 1.368 1.778 0.00 0.00 -0.291 OA ATOM 5 C LIG 1 0.245 2.196 3.532 0.00 0.00 +0.070 C ATOM 6 C LIG 1 1.484 1.683 4.250 0.00 0.00 +0.016 C ATOM 7 C LIG 1 2.718 1.801 3.368 0.00 0.00 +0.070 C ATOM 8 C LIG 1 2.561 1.034 2.074 0.00 0.00 +0.177 C ATOM 9 O LIG 1 3.546 0.618 1.467 0.00 0.00 -0.291 OA ENDROOT BRANCH 2 10 ATOM 10 S LIG 1 2.347 -0.468 -0.471 0.00 0.00 -0.107 S BRANCH 10 11 ATOM 11 C LIG 1 2.661 0.925 -1.582 0.00 0.00 +0.063 C ATOM 12 C LIG 1 3.835 0.624 -2.494 0.00 0.00 +0.013 C ENDBRANCH 10 11 ENDBRANCH 2 10 BRANCH 2 13 ATOM 13 S LIG 1 -0.616 -0.069 -0.225 0.00 0.00 -0.107 S BRANCH 13 14 ATOM 14 C LIG 1 -1.080 -1.601 0.618 0.00 0.00 +0.063 C ATOM 15 C LIG 1 -2.478 -2.028 0.214 0.00 0.00 +0.013 C ENDBRANCH 13 14 ENDBRANCH 2 13 TORSDOF 4 ENDMDL MODEL 2755 REMARK Name = DCSD003066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.127 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.168 N ATOM 3 H LIG 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -1.798 0.854 2.478 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 0.562 -0.396 2.073 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -0.346 -1.018 1.014 0.00 0.00 +0.044 C ATOM 9 C LIG 1 1.855 -1.197 2.208 0.00 0.00 +0.044 C ATOM 10 C LIG 1 0.867 1.064 1.740 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -2.904 2.098 5.653 0.00 0.00 +0.091 C BRANCH 11 13 ATOM 12 C LIG 1 -1.065 3.614 4.499 0.00 0.00 +0.065 A ATOM 13 C LIG 1 -2.311 3.069 4.662 0.00 0.00 +0.156 A ATOM 14 O LIG 1 -3.145 3.539 3.699 0.00 0.00 -0.357 OA ATOM 15 N LIG 1 -2.447 4.414 2.875 0.00 0.00 -0.071 NA ATOM 16 C LIG 1 -1.208 4.443 3.373 0.00 0.00 +0.202 A BRANCH 16 17 ATOM 17 C LIG 1 -0.083 5.286 2.776 0.00 0.00 +0.408 C ATOM 18 O LIG 1 1.040 5.216 3.349 0.00 0.00 -0.239 OA ATOM 19 O LIG 1 -0.373 5.978 1.761 0.00 0.00 -0.239 OA ENDBRANCH 16 17 ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 2756 REMARK Name = DCSD003067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.408 2.236 3.022 0.00 0.00 +0.217 C ATOM 2 N LIG 1 -1.585 1.430 4.024 0.00 0.00 -0.021 NA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -1.453 4.681 2.377 0.00 0.00 +0.059 A ATOM 4 S LIG 1 -2.455 6.056 2.595 0.00 0.00 -0.048 S ATOM 5 C LIG 1 -3.537 5.091 3.513 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -3.209 3.827 3.666 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 -2.014 3.594 3.014 0.00 0.00 +0.117 A BRANCH 5 8 ATOM 8 N LIG 1 -4.659 5.658 4.030 0.00 0.00 -0.100 N ATOM 9 H LIG 1 -4.901 6.638 3.846 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -5.355 5.106 4.543 0.00 0.00 +0.000 HD ENDBRANCH 5 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 O LIG 1 -2.380 2.007 5.018 0.00 0.00 -0.143 OA ATOM 12 H LIG 1 -2.415 1.294 5.678 0.00 0.00 +0.000 HD ENDBRANCH 2 11 BRANCH 1 13 ATOM 13 C LIG 1 -0.572 1.809 1.844 0.00 0.00 +0.364 C ATOM 14 O LIG 1 -1.032 1.757 0.721 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 0.669 1.534 2.291 0.00 0.00 -0.444 OA BRANCH 15 16 ATOM 16 C LIG 1 1.594 1.114 1.284 0.00 0.00 +0.209 C ATOM 17 C LIG 1 2.936 0.843 1.930 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 2757 REMARK Name = DCSD003068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.134 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.883 -1.035 -0.113 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.794 0.160 0.602 0.00 0.00 -0.000 A ATOM 4 C LIG 1 1.752 0.138 1.996 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.889 -2.274 1.962 0.00 0.00 -0.002 A ATOM 7 C LIG 1 1.931 -2.252 0.568 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.471 -1.779 4.816 0.00 0.00 +0.003 A ATOM 9 C LIG 1 0.345 -1.845 6.203 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -0.781 -2.439 6.774 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.780 -2.967 5.957 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.654 -2.901 4.569 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -0.528 -2.307 3.999 0.00 0.00 -0.002 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 3.082 -1.786 4.686 0.00 0.00 +0.003 A ATOM 15 C LIG 1 3.123 -3.166 4.883 0.00 0.00 -0.002 A ATOM 16 C LIG 1 4.294 -3.771 5.341 0.00 0.00 -0.000 A ATOM 17 C LIG 1 5.423 -2.994 5.604 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.381 -1.614 5.407 0.00 0.00 -0.000 A ATOM 19 C LIG 1 4.211 -1.010 4.949 0.00 0.00 -0.002 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 N LIG 1 1.692 0.289 4.764 0.00 0.00 -0.206 N ATOM 21 H LIG 1 2.568 0.691 4.952 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 C LIG 1 0.511 0.893 5.004 0.00 0.00 +0.180 A ATOM 23 S LIG 1 0.388 2.011 6.299 0.00 0.00 -0.050 S ATOM 24 C LIG 1 -1.264 2.251 5.904 0.00 0.00 +0.059 A ATOM 25 C LIG 1 -1.599 1.465 4.821 0.00 0.00 +0.117 A ATOM 26 N LIG 1 -0.582 0.686 4.303 0.00 0.00 -0.221 NA BRANCH 25 27 ATOM 27 C LIG 1 -2.910 1.426 4.238 0.00 0.00 +0.217 C ATOM 28 N LIG 1 -3.120 1.183 2.952 0.00 0.00 -0.021 NA BRANCH 28 29 ATOM 29 O LIG 1 -1.946 0.970 2.224 0.00 0.00 -0.143 OA ATOM 30 H LIG 1 -2.296 0.814 1.331 0.00 0.00 +0.000 HD ENDBRANCH 28 29 BRANCH 27 31 ATOM 31 C LIG 1 -4.150 1.676 5.100 0.00 0.00 +0.364 C ATOM 32 O LIG 1 -4.605 2.792 5.254 0.00 0.00 -0.243 OA BRANCH 31 33 ATOM 33 O LIG 1 -4.545 0.496 5.615 0.00 0.00 -0.444 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.681 0.565 6.481 0.00 0.00 +0.209 C ATOM 35 C LIG 1 -6.006 -0.827 6.980 0.00 0.00 +0.051 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 27 31 ENDBRANCH 25 27 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 10 ENDMDL MODEL 2758 REMARK Name = DCSD003069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.252 -3.171 6.346 0.00 0.00 +0.075 A ATOM 2 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.199 A ATOM 3 N LIG 1 -3.825 -2.171 5.037 0.00 0.00 -0.060 NA ATOM 4 O LIG 1 -4.422 -3.140 5.835 0.00 0.00 -0.356 OA ATOM 5 C LIG 1 -3.475 -3.728 6.610 0.00 0.00 +0.158 A ENDROOT BRANCH 2 6 ATOM 6 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.120 N ATOM 7 H LIG 1 -0.605 -1.488 5.093 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -1.751 -0.403 3.796 0.00 0.00 +0.427 C ATOM 9 O LIG 1 -2.802 -0.081 3.255 0.00 0.00 -0.224 OA BRANCH 8 10 ATOM 10 O LIG 1 -0.544 0.178 3.504 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.561 1.205 2.512 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -1.071 0.607 1.202 0.00 0.00 +0.044 C ATOM 13 C LIG 1 0.870 1.712 2.350 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -1.479 2.328 2.991 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 2 6 BRANCH 5 15 ATOM 15 C LIG 1 -3.936 -4.783 7.521 0.00 0.00 +0.091 C BRANCH 15 16 ATOM 16 C LIG 1 -4.232 -6.133 6.835 0.00 0.00 +0.127 C BRANCH 16 17 ATOM 17 N LIG 1 -3.066 -6.677 6.191 0.00 0.00 -0.168 N ATOM 18 H LIG 1 -2.462 -7.291 6.734 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -2.717 -6.417 4.879 0.00 0.00 +0.421 C ATOM 20 O LIG 1 -3.342 -5.701 4.103 0.00 0.00 -0.225 OA BRANCH 19 21 ATOM 21 O LIG 1 -1.563 -7.078 4.565 0.00 0.00 -0.441 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.083 -6.896 3.228 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -2.147 -7.407 2.256 0.00 0.00 +0.044 C ATOM 24 C LIG 1 0.205 -7.704 3.087 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -0.812 -5.409 3.006 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 8 ENDMDL MODEL 2759 REMARK Name = DCSD003070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.134 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.884 -1.035 -0.113 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.406 0.033 0.618 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.364 0.011 2.012 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.278 -2.146 1.945 0.00 0.00 -0.002 A ATOM 7 C LIG 1 1.320 -2.124 0.551 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.471 -1.779 4.816 0.00 0.00 +0.003 A ATOM 9 C LIG 1 0.569 -2.410 6.056 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -0.557 -3.004 6.626 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.780 -2.968 5.956 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.877 -2.337 4.716 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -0.752 -1.742 4.146 0.00 0.00 -0.002 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 3.082 -1.786 4.686 0.00 0.00 +0.003 A ATOM 15 C LIG 1 3.123 -3.166 4.883 0.00 0.00 -0.002 A ATOM 16 C LIG 1 4.294 -3.771 5.341 0.00 0.00 -0.000 A ATOM 17 C LIG 1 5.423 -2.994 5.604 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.381 -1.614 5.407 0.00 0.00 -0.000 A ATOM 19 C LIG 1 4.211 -1.010 4.949 0.00 0.00 -0.002 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 N LIG 1 1.692 0.289 4.764 0.00 0.00 -0.206 N ATOM 21 H LIG 1 2.441 0.510 5.359 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 C LIG 1 0.674 1.126 4.479 0.00 0.00 +0.180 A ATOM 23 S LIG 1 0.184 2.281 5.649 0.00 0.00 -0.050 S ATOM 24 C LIG 1 -1.018 2.839 4.561 0.00 0.00 +0.059 A ATOM 25 C LIG 1 -0.959 2.107 3.393 0.00 0.00 +0.117 A ATOM 26 N LIG 1 0.010 1.125 3.344 0.00 0.00 -0.221 NA BRANCH 25 27 ATOM 27 C LIG 1 -1.834 2.318 2.274 0.00 0.00 +0.217 C ATOM 28 N LIG 1 -3.132 2.188 2.400 0.00 0.00 -0.075 NA BRANCH 27 29 ATOM 29 C LIG 1 -1.303 2.696 0.913 0.00 0.00 +0.410 C ATOM 30 O LIG 1 -2.182 2.834 0.016 0.00 0.00 -0.239 OA ATOM 31 O LIG 1 -0.046 2.809 0.843 0.00 0.00 -0.239 OA ENDBRANCH 27 29 BRANCH 28 32 ATOM 32 O LIG 1 -3.528 1.835 3.698 0.00 0.00 -0.377 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.943 1.723 3.713 0.00 0.00 +0.239 C ATOM 34 C LIG 1 -5.394 1.343 5.107 0.00 0.00 +0.054 C ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 25 27 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 9 ENDMDL MODEL 2760 REMARK Name = DCSD003071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.747 -0.976 1.100 0.00 0.00 +0.421 C ATOM 2 O LIG 1 3.334 0.093 0.966 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 1.576 -1.337 0.468 0.00 0.00 -0.168 N ATOM 4 H LIG 1 1.189 -2.255 0.664 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.868 -0.483 -0.458 0.00 0.00 +0.133 C ATOM 6 C LIG 1 0.163 0.711 0.203 0.00 0.00 +0.112 C ATOM 7 N LIG 1 -1.079 0.414 -0.596 0.00 0.00 -0.214 NA ATOM 8 H LIG 1 -1.125 0.954 -1.460 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.543 -0.977 -0.814 0.00 0.00 +0.112 C ENDBRANCH 3 5 BRANCH 1 10 ATOM 10 O LIG 1 3.170 -1.994 1.911 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 4.379 -1.758 2.633 0.00 0.00 +0.138 C ATOM 12 C LIG 1 5.506 -1.517 1.629 0.00 0.00 +0.044 C ATOM 13 C LIG 1 4.664 -3.001 3.473 0.00 0.00 +0.044 C ATOM 14 C LIG 1 4.179 -0.537 3.530 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 2761 REMARK Name = DCSD003072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.367 0.554 0.338 0.00 0.00 +0.455 C ATOM 2 N LIG 1 -0.797 1.230 -0.077 0.00 0.00 +0.039 N ATOM 3 H LIG 1 -0.869 2.220 0.158 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.920 0.697 -0.802 0.00 0.00 +0.504 C ATOM 5 O LIG 1 -2.008 -0.468 -1.167 0.00 0.00 -0.206 OA ENDROOT BRANCH 1 6 ATOM 6 N LIG 1 0.526 -0.812 0.044 0.00 0.00 +0.039 N ATOM 7 H LIG 1 -0.231 -1.262 -0.471 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 1.631 -1.670 0.379 0.00 0.00 +0.504 C ATOM 9 O LIG 1 2.622 -1.300 0.994 0.00 0.00 -0.206 OA BRANCH 8 10 ATOM 10 O LIG 1 1.409 -2.933 -0.084 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C LIG 1 2.444 -3.884 0.190 0.00 0.00 +0.139 C ATOM 12 C LIG 1 3.734 -3.403 -0.474 0.00 0.00 +0.044 C ATOM 13 C LIG 1 2.005 -5.224 -0.397 0.00 0.00 +0.044 C ATOM 14 C LIG 1 2.618 -3.991 1.704 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 N LIG 1 1.368 1.237 1.044 0.00 0.00 -0.095 N ATOM 16 H LIG 1 2.195 0.721 1.331 0.00 0.00 +0.000 HD BRANCH 15 17 ATOM 17 C LIG 1 1.266 2.657 1.383 0.00 0.00 +0.228 C BRANCH 17 18 ATOM 18 C LIG 1 2.491 3.168 2.138 0.00 0.00 +0.114 C BRANCH 18 23 ATOM 19 C LIG 1 4.830 2.182 1.384 0.00 0.00 +0.077 A ATOM 20 C LIG 1 5.673 2.640 0.357 0.00 0.00 +0.211 A ATOM 21 N LIG 1 5.171 3.705 -0.274 0.00 0.00 -0.059 NA ATOM 22 O LIG 1 3.958 3.958 0.357 0.00 0.00 -0.356 OA ATOM 23 C LIG 1 3.767 3.044 1.342 0.00 0.00 +0.160 A BRANCH 20 24 ATOM 24 N LIG 1 6.853 2.030 0.081 0.00 0.00 -0.104 N ATOM 25 H LIG 1 7.493 2.390 -0.637 0.00 0.00 +0.000 HD ATOM 26 H LIG 1 7.199 1.241 0.640 0.00 0.00 +0.000 HD ENDBRANCH 20 24 ENDBRANCH 18 23 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 1 15 BRANCH 4 27 ATOM 27 O LIG 1 -2.853 1.669 -1.016 0.00 0.00 -0.428 OA BRANCH 27 28 ATOM 28 C LIG 1 -4.022 1.257 -1.731 0.00 0.00 +0.139 C ATOM 29 C LIG 1 -3.598 0.757 -3.111 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -4.936 2.474 -1.858 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -4.712 0.147 -0.938 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 10 ENDMDL MODEL 2762 REMARK Name = DCSD003073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -3.392 -3.231 0.471 0.00 0.00 +0.255 C ATOM 3 O LIG 1 -2.846 -4.292 0.234 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.711 -1.936 0.442 0.00 0.00 +0.058 A ATOM 5 C LIG 1 -3.640 -0.955 0.755 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -3.300 0.382 0.808 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -1.971 0.712 0.530 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.027 -0.285 0.212 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -1.394 -1.633 0.164 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -4.928 -1.607 0.990 0.00 0.00 +0.255 C ATOM 11 O LIG 1 -5.951 -1.016 1.281 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.116 C BRANCH 12 13 ATOM 13 C LIG 1 -6.392 -4.264 -0.389 0.00 0.00 +0.099 C BRANCH 13 15 ATOM 14 C LIG 1 -8.242 -6.182 -0.191 0.00 0.00 -0.014 C ATOM 15 C LIG 1 -7.410 -5.320 -0.278 0.00 0.00 -0.076 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 3 ENDMDL MODEL 2763 REMARK Name = DCSD003074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.217 -10.058 0.000 0.00 0.00 -0.030 C ATOM 2 C LIG 1 -4.596 -9.704 0.000 0.00 0.00 +0.031 C ATOM 3 C LIG 1 -3.825 -9.625 0.000 0.00 0.00 +0.092 C ATOM 4 C LIG 1 -3.625 -10.246 0.000 0.00 0.00 +0.092 C ATOM 5 C LIG 1 -4.296 -10.633 0.000 0.00 0.00 +0.031 C ATOM 6 C LIG 1 -2.958 -10.246 0.000 0.00 0.00 +0.257 C ATOM 7 O LIG 1 -2.147 -11.263 -0.171 0.00 0.00 -0.272 OA ATOM 8 N LIG 1 -2.754 -9.625 0.000 0.00 0.00 -0.079 N ATOM 9 C LIG 1 -3.292 -9.238 0.000 0.00 0.00 +0.257 C ATOM 10 O LIG 1 -3.234 -7.937 -0.177 0.00 0.00 -0.272 OA ATOM 11 C LIG 1 -4.804 -10.296 0.000 0.00 0.00 +0.010 C ATOM 12 C LIG 1 -4.983 -10.738 0.000 0.00 0.00 -0.030 C ENDROOT BRANCH 8 13 ATOM 13 O LIG 1 -1.372 -9.171 -0.048 0.00 0.00 -0.085 OA ATOM 14 H LIG 1 -1.526 -8.212 -0.077 0.00 0.00 +0.000 HD ENDBRANCH 8 13 TORSDOF 1 ENDMDL MODEL 2764 REMARK Name = DCSD003076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.873 1.279 1.506 0.00 0.00 +0.047 A ATOM 2 C LIG 1 0.704 1.905 2.744 0.00 0.00 +0.176 A ATOM 3 C LIG 1 -0.491 1.707 3.404 0.00 0.00 +0.210 A ATOM 4 O LIG 1 -0.833 2.233 4.612 0.00 0.00 -0.431 OA ATOM 5 C LIG 1 -2.159 1.692 4.782 0.00 0.00 +0.429 C ATOM 6 O LIG 1 -2.583 0.860 3.683 0.00 0.00 -0.434 OA ATOM 7 C LIG 1 -1.490 0.923 2.873 0.00 0.00 +0.186 A ATOM 8 C LIG 1 -1.349 0.294 1.653 0.00 0.00 +0.078 A ATOM 9 BR LIG 1 -2.750 -0.774 0.962 0.00 0.00 -0.045 Br ATOM 10 C LIG 1 -0.148 0.479 0.964 0.00 0.00 +0.088 A ENDROOT BRANCH 2 11 ATOM 11 O LIG 1 1.686 2.678 3.270 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 2.886 2.820 2.508 0.00 0.00 +0.253 C ENDBRANCH 2 11 BRANCH 10 13 ATOM 13 C LIG 1 0.099 -0.142 -0.332 0.00 0.00 +0.342 C ATOM 14 O LIG 1 0.095 -1.361 -0.532 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 0.334 0.796 -1.298 0.00 0.00 -0.441 OA ATOM 16 C LIG 1 0.590 0.309 -2.620 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 10 13 TORSDOF 3 ENDMDL MODEL 2765 REMARK Name = DCSD003077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.727 0.292 0.832 0.00 0.00 +0.450 C ATOM 2 N LIG 1 -0.201 1.521 0.790 0.00 0.00 +0.039 N ATOM 3 H LIG 1 -0.587 2.204 1.438 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.856 1.970 -0.080 0.00 0.00 +0.504 C ATOM 5 O LIG 1 1.385 1.226 -0.893 0.00 0.00 -0.206 OA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -3.592 -0.646 2.773 0.00 0.00 +0.063 C ATOM 7 C LIG 1 -2.972 0.390 3.655 0.00 0.00 +0.140 C ATOM 8 N LIG 1 -1.761 0.829 2.901 0.00 0.00 -0.101 NA ATOM 9 N LIG 1 -1.749 0.117 1.774 0.00 0.00 -0.101 N ATOM 10 C LIG 1 -2.821 -0.752 1.690 0.00 0.00 +0.181 C ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 N LIG 1 -0.351 -0.733 0.060 0.00 0.00 +0.039 N ATOM 12 H LIG 1 0.001 -0.478 -0.859 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -0.370 -2.149 0.341 0.00 0.00 +0.504 C ATOM 14 O LIG 1 -0.766 -2.605 1.404 0.00 0.00 -0.206 OA BRANCH 13 15 ATOM 15 O LIG 1 0.102 -2.862 -0.718 0.00 0.00 -0.428 OA BRANCH 15 16 ATOM 16 C LIG 1 0.125 -4.283 -0.543 0.00 0.00 +0.139 C ATOM 17 C LIG 1 1.035 -4.612 0.640 0.00 0.00 +0.044 C ATOM 18 C LIG 1 0.673 -4.896 -1.829 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -1.302 -4.764 -0.282 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 11 BRANCH 4 20 ATOM 20 O LIG 1 1.153 3.280 0.137 0.00 0.00 -0.428 OA BRANCH 20 21 ATOM 21 C LIG 1 2.195 3.818 -0.683 0.00 0.00 +0.139 C ATOM 22 C LIG 1 3.478 3.034 -0.416 0.00 0.00 +0.044 C ATOM 23 C LIG 1 2.371 5.286 -0.298 0.00 0.00 +0.044 C ATOM 24 C LIG 1 1.774 3.694 -2.147 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 6 ENDMDL MODEL 2766 REMARK Name = DCSD003078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.288 -0.177 4.731 0.00 0.00 +0.032 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -4.466 -0.447 3.231 0.00 0.00 +0.069 C BRANCH 2 4 ATOM 3 C LIG 1 -3.950 1.306 1.316 0.00 0.00 +0.065 A ATOM 4 C LIG 1 -4.618 0.802 2.400 0.00 0.00 +0.155 A ATOM 5 O LIG 1 -5.618 1.649 2.755 0.00 0.00 -0.358 OA ATOM 6 N LIG 1 -5.621 2.741 1.895 0.00 0.00 -0.071 NA ATOM 7 C LIG 1 -4.616 2.514 1.045 0.00 0.00 +0.202 A BRANCH 7 8 ATOM 8 C LIG 1 -4.245 3.466 -0.089 0.00 0.00 +0.408 C ATOM 9 O LIG 1 -3.271 3.125 -0.817 0.00 0.00 -0.239 OA ATOM 10 O LIG 1 -4.943 4.512 -0.201 0.00 0.00 -0.239 OA ENDBRANCH 7 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.119 C BRANCH 11 12 ATOM 12 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.169 N ATOM 13 H LIG 1 -1.580 -0.803 5.062 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -0.956 0.688 3.782 0.00 0.00 +0.421 C ATOM 15 O LIG 1 -1.118 1.771 3.229 0.00 0.00 -0.225 OA BRANCH 14 16 ATOM 16 O LIG 1 0.135 -0.118 3.601 0.00 0.00 -0.441 OA BRANCH 16 17 ATOM 17 C LIG 1 1.130 0.369 2.699 0.00 0.00 +0.138 C ATOM 18 C LIG 1 0.494 0.541 1.320 0.00 0.00 +0.044 C ATOM 19 C LIG 1 2.251 -0.667 2.648 0.00 0.00 +0.044 C ATOM 20 C LIG 1 1.654 1.703 3.228 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 2767 REMARK Name = DCSD003079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.793 -2.553 6.787 0.00 0.00 +0.075 A ATOM 2 C LIG 1 -2.685 -2.031 5.487 0.00 0.00 +0.199 A ATOM 3 N LIG 1 -3.255 -2.821 4.573 0.00 0.00 -0.060 NA ATOM 4 O LIG 1 -3.756 -3.899 5.293 0.00 0.00 -0.356 OA ATOM 5 C LIG 1 -3.475 -3.728 6.610 0.00 0.00 +0.156 A ENDROOT BRANCH 2 6 ATOM 6 N LIG 1 -2.048 -0.811 5.163 0.00 0.00 -0.120 N ATOM 7 H LIG 1 -1.649 -0.296 5.944 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -1.900 -0.233 3.918 0.00 0.00 +0.427 C ATOM 9 O LIG 1 -2.293 -0.663 2.840 0.00 0.00 -0.224 OA BRANCH 8 10 ATOM 10 O LIG 1 -1.218 0.949 4.056 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.977 1.682 2.854 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -0.136 0.816 1.917 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -0.220 2.953 3.234 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -2.322 2.027 2.216 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 2 6 BRANCH 5 15 ATOM 15 C LIG 1 -3.936 -4.783 7.521 0.00 0.00 +0.069 C BRANCH 15 16 ATOM 16 C LIG 1 -5.455 -5.091 7.461 0.00 0.00 +0.032 C BRANCH 16 17 ATOM 17 C LIG 1 -6.343 -3.883 7.752 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 N LIG 1 -6.134 -3.346 9.068 0.00 0.00 -0.169 N ATOM 19 H LIG 1 -6.306 -3.956 9.866 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -5.714 -2.052 9.318 0.00 0.00 +0.421 C ATOM 21 O LIG 1 -5.469 -1.206 8.464 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O LIG 1 -5.610 -1.848 10.665 0.00 0.00 -0.441 OA BRANCH 22 23 ATOM 23 C LIG 1 -5.182 -0.541 11.067 0.00 0.00 +0.138 C ATOM 24 C LIG 1 -3.792 -0.285 10.487 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -5.140 -0.521 12.594 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -6.188 0.482 10.543 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 9 ENDMDL MODEL 2768 REMARK Name = DCSD003080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.015 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.107 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.153 A ATOM 4 F LIG 1 3.868 -2.223 2.704 0.00 0.00 -0.204 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.105 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.292 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.076 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.058 -2.235 -0.106 0.00 0.00 +0.390 C ATOM 9 O LIG 1 5.003 -2.778 0.580 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 4.070 -2.200 -1.393 0.00 0.00 -0.240 OA ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 N LIG 1 -0.334 0.100 2.640 0.00 0.00 +0.081 N ATOM 12 O LIG 1 -0.354 0.070 3.894 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 -1.256 0.629 1.972 0.00 0.00 -0.576 OA ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 2769 REMARK Name = DCSD003081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.006 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.076 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.001 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.007 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.035 A ATOM 9 BR LIG 1 3.632 -7.105 -0.154 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.006 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -0.120 0.348 -0.012 0.00 0.00 +0.341 C ATOM 13 O LIG 1 0.607 1.341 0.125 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 -1.468 0.411 -0.231 0.00 0.00 -0.441 OA ATOM 15 C LIG 1 -2.052 1.717 -0.304 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 2770 REMARK Name = DCSD003082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.325 -0.104 -1.042 0.00 0.00 -0.123 N ATOM 2 C LIG 1 1.348 0.868 -0.011 0.00 0.00 +0.418 C ATOM 3 O LIG 1 1.930 1.950 -0.076 0.00 0.00 -0.225 OA ATOM 4 C LIG 1 0.239 -0.993 -1.236 0.00 0.00 +0.418 C ATOM 5 O LIG 1 0.332 -2.127 -1.702 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 11 ATOM 6 C LIG 1 3.308 -0.710 -4.096 0.00 0.00 +0.005 A ATOM 7 C LIG 1 4.580 -0.371 -3.646 0.00 0.00 +0.026 A ATOM 8 C LIG 1 4.712 0.047 -2.332 0.00 0.00 +0.117 A ATOM 9 BR LIG 1 6.439 0.516 -1.696 0.00 0.00 -0.028 Br ATOM 10 N LIG 1 3.682 0.145 -1.462 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 2.462 -0.193 -1.935 0.00 0.00 +0.150 A ATOM 12 C LIG 1 2.224 -0.622 -3.231 0.00 0.00 +0.035 A ENDBRANCH 1 11 BRANCH 2 13 ATOM 13 O LIG 1 0.607 0.487 1.079 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 0.543 1.427 2.158 0.00 0.00 +0.138 C ATOM 15 C LIG 1 1.960 1.673 2.674 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -0.327 0.813 3.252 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -0.080 2.722 1.639 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 4 18 ATOM 18 O LIG 1 -0.952 -0.460 -0.809 0.00 0.00 -0.441 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.101 -1.305 -0.934 0.00 0.00 +0.138 C ATOM 20 C LIG 1 -2.296 -1.647 -2.410 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.303 -0.528 -0.399 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -1.868 -2.569 -0.108 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 4 18 TORSDOF 5 ENDMDL MODEL 2771 REMARK Name = DCSD003083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.933 1.932 4.051 0.00 0.00 +0.207 A ATOM 2 O LIG 1 2.312 0.935 3.361 0.00 0.00 -0.432 OA ATOM 3 C LIG 1 1.191 1.534 2.876 0.00 0.00 +0.239 A ATOM 4 N LIG 1 1.047 2.802 3.190 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 2.162 3.063 3.945 0.00 0.00 +0.197 A ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 2.438 4.344 4.516 0.00 0.00 +0.362 C ATOM 7 O LIG 1 3.441 4.627 5.210 0.00 0.00 -0.243 OA BRANCH 6 8 ATOM 8 O LIG 1 1.465 5.273 4.223 0.00 0.00 -0.444 OA BRANCH 8 9 ATOM 9 C LIG 1 1.629 6.598 4.739 0.00 0.00 +0.209 C ATOM 10 C LIG 1 0.455 7.448 4.300 0.00 0.00 +0.051 C ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 3 11 ATOM 11 C LIG 1 0.278 0.660 2.045 0.00 0.00 +0.260 C BRANCH 11 12 ATOM 12 O LIG 1 0.231 1.179 0.717 0.00 0.00 -0.210 OA ATOM 13 H LIG 1 -0.359 0.598 0.215 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 -1.139 0.586 2.613 0.00 0.00 +0.224 C BRANCH 14 15 ATOM 15 O LIG 1 -1.108 0.018 3.914 0.00 0.00 -0.217 OA ATOM 16 H LIG 1 -2.025 -0.008 4.232 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 3 11 TORSDOF 7 ENDMDL MODEL 2772 REMARK Name = DCSD003084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.101 -0.313 -0.336 0.00 0.00 +0.041 A ATOM 2 C LIG 1 -3.279 0.351 -0.675 0.00 0.00 +0.146 A ATOM 3 O LIG 1 -4.508 -0.224 -0.801 0.00 0.00 -0.447 OA ATOM 4 C LIG 1 -5.374 0.766 -1.140 0.00 0.00 +0.225 A ATOM 5 C LIG 1 -4.721 1.973 -1.234 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -3.357 1.716 -0.933 0.00 0.00 +0.041 A ATOM 7 C LIG 1 -2.183 2.484 -0.852 0.00 0.00 +0.040 A ATOM 8 C LIG 1 -0.983 1.843 -0.513 0.00 0.00 +0.139 A ATOM 9 C LIG 1 -0.946 0.470 -0.260 0.00 0.00 +0.040 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -6.871 0.556 -1.380 0.00 0.00 +0.422 C ATOM 11 O LIG 1 -7.538 1.581 -1.686 0.00 0.00 -0.237 OA ATOM 12 O LIG 1 -7.300 -0.622 -1.249 0.00 0.00 -0.237 OA ENDBRANCH 4 10 BRANCH 8 13 ATOM 13 O LIG 1 0.165 2.574 -0.429 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 0.064 3.971 -0.697 0.00 0.00 +0.253 C ENDBRANCH 8 13 TORSDOF 2 ENDMDL MODEL 2773 REMARK Name = DCSD003085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.371 -0.969 0.360 0.00 0.00 +0.173 C ATOM 2 O LIG 1 0.141 -1.329 1.510 0.00 0.00 -0.291 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -0.684 0.663 -1.175 0.00 0.00 +0.003 A ATOM 4 C LIG 1 0.204 0.401 -0.132 0.00 0.00 +0.035 A ATOM 5 C LIG 1 0.932 1.442 0.444 0.00 0.00 +0.003 A ATOM 6 C LIG 1 0.772 2.747 -0.025 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -0.116 3.009 -1.068 0.00 0.00 +0.035 A ATOM 8 BR LIG 1 -0.332 4.776 -1.702 0.00 0.00 -0.049 Br ATOM 9 C LIG 1 -0.844 1.968 -1.643 0.00 0.00 +0.007 A ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 C LIG 1 0.852 -1.993 -0.621 0.00 0.00 +0.072 C ATOM 11 C LIG 1 2.141 -2.667 -0.126 0.00 0.00 +0.106 C ATOM 12 C LIG 1 1.801 -4.147 0.052 0.00 0.00 +0.011 C ATOM 13 C LIG 1 0.634 -4.383 -0.894 0.00 0.00 +0.001 C ATOM 14 C LIG 1 -0.185 -3.111 -0.763 0.00 0.00 +0.008 C BRANCH 11 15 ATOM 15 C LIG 1 3.231 -2.500 -1.143 0.00 0.00 +0.317 C ATOM 16 O LIG 1 3.766 -3.429 -1.733 0.00 0.00 -0.250 OA BRANCH 15 17 ATOM 17 O LIG 1 3.516 -1.175 -1.292 0.00 0.00 -0.444 OA ATOM 18 C LIG 1 4.546 -0.870 -2.238 0.00 0.00 +0.256 C ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2774 REMARK Name = DCSD003086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.616 -4.194 -2.362 0.00 0.00 +0.063 S ATOM 2 O LIG 1 1.742 -4.989 -2.801 0.00 0.00 -0.153 OA ATOM 3 O LIG 1 -0.436 -4.771 -1.554 0.00 0.00 -0.153 OA ENDROOT BRANCH 1 6 ATOM 4 C LIG 1 0.028 -2.724 -6.081 0.00 0.00 +0.001 A ATOM 5 C LIG 1 0.617 -3.294 -4.953 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -0.132 -3.474 -3.790 0.00 0.00 +0.122 A ATOM 7 C LIG 1 -1.470 -3.083 -3.755 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -2.060 -2.513 -4.883 0.00 0.00 +0.073 A ATOM 9 C LIG 1 -1.311 -2.334 -6.046 0.00 0.00 +0.004 A BRANCH 8 10 ATOM 10 C LIG 1 -3.491 -2.095 -4.847 0.00 0.00 +0.419 C ATOM 11 F LIG 1 -3.739 -1.151 -3.892 0.00 0.00 -0.166 F ATOM 12 F LIG 1 -4.353 -3.120 -4.580 0.00 0.00 -0.166 F ATOM 13 F LIG 1 -3.933 -1.554 -6.021 0.00 0.00 -0.166 F ENDBRANCH 8 10 ENDBRANCH 1 6 BRANCH 1 14 ATOM 14 N LIG 1 1.202 -2.781 -1.588 0.00 0.00 -0.155 NA ATOM 15 C LIG 1 2.392 -2.149 -2.232 0.00 0.00 +0.098 C ATOM 16 C LIG 1 3.011 -1.136 -1.277 0.00 0.00 +0.049 C ATOM 17 C LIG 1 1.990 -0.087 -0.841 0.00 0.00 +0.119 C ATOM 18 C LIG 1 0.750 -0.758 -0.254 0.00 0.00 +0.049 C ATOM 19 C LIG 1 0.160 -1.777 -1.222 0.00 0.00 +0.098 C BRANCH 17 20 ATOM 20 O LIG 1 2.589 0.757 0.135 0.00 0.00 -0.345 OA BRANCH 20 21 ATOM 21 C LIG 1 1.912 2.003 0.231 0.00 0.00 +0.256 C BRANCH 21 22 ATOM 22 C LIG 1 2.625 2.825 1.292 0.00 0.00 +0.394 C ATOM 23 O LIG 1 1.903 3.188 2.263 0.00 0.00 -0.243 OA ATOM 24 O LIG 1 3.848 3.049 1.066 0.00 0.00 -0.243 OA ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 2775 REMARK Name = DCSD003087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.367 0.554 0.338 0.00 0.00 +0.455 C ATOM 2 N LIG 1 -0.797 1.230 -0.077 0.00 0.00 +0.039 N ATOM 3 H LIG 1 -0.869 2.220 0.158 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.920 0.697 -0.802 0.00 0.00 +0.504 C ATOM 5 O LIG 1 -2.008 -0.468 -1.167 0.00 0.00 -0.206 OA ENDROOT BRANCH 1 6 ATOM 6 N LIG 1 0.526 -0.812 0.044 0.00 0.00 +0.039 N ATOM 7 H LIG 1 -0.231 -1.262 -0.471 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 1.631 -1.670 0.379 0.00 0.00 +0.504 C ATOM 9 O LIG 1 2.622 -1.300 0.994 0.00 0.00 -0.206 OA BRANCH 8 10 ATOM 10 O LIG 1 1.409 -2.933 -0.084 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C LIG 1 2.444 -3.884 0.190 0.00 0.00 +0.139 C ATOM 12 C LIG 1 3.734 -3.403 -0.474 0.00 0.00 +0.044 C ATOM 13 C LIG 1 2.005 -5.224 -0.397 0.00 0.00 +0.044 C ATOM 14 C LIG 1 2.618 -3.991 1.704 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 N LIG 1 1.368 1.237 1.044 0.00 0.00 -0.096 N ATOM 16 H LIG 1 2.195 0.721 1.331 0.00 0.00 +0.000 HD BRANCH 15 17 ATOM 17 C LIG 1 1.266 2.657 1.383 0.00 0.00 +0.220 C BRANCH 17 18 ATOM 18 C LIG 1 2.476 3.162 2.167 0.00 0.00 +0.055 C BRANCH 18 19 ATOM 19 C LIG 1 2.695 2.465 3.516 0.00 0.00 +0.071 C BRANCH 19 24 ATOM 20 C LIG 1 0.754 1.668 5.130 0.00 0.00 +0.076 A ATOM 21 C LIG 1 -0.164 2.462 5.838 0.00 0.00 +0.211 A ATOM 22 N LIG 1 0.023 3.768 5.624 0.00 0.00 -0.059 NA ATOM 23 O LIG 1 1.099 3.837 4.747 0.00 0.00 -0.356 OA ATOM 24 C LIG 1 1.526 2.581 4.461 0.00 0.00 +0.156 A BRANCH 21 25 ATOM 25 N LIG 1 -1.114 1.911 6.636 0.00 0.00 -0.104 N ATOM 26 H LIG 1 -1.816 2.486 7.117 0.00 0.00 +0.000 HD ATOM 27 H LIG 1 -1.230 0.894 6.716 0.00 0.00 +0.000 HD ENDBRANCH 21 25 ENDBRANCH 19 24 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 1 15 BRANCH 4 28 ATOM 28 O LIG 1 -2.853 1.669 -1.016 0.00 0.00 -0.428 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.022 1.257 -1.731 0.00 0.00 +0.139 C ATOM 30 C LIG 1 -3.598 0.757 -3.111 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -4.936 2.474 -1.858 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -4.712 0.147 -0.938 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 11 ENDMDL MODEL 2776 REMARK Name = DCSD003088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.061 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.017 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A BRANCH 6 8 ATOM 8 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.471 OA ATOM 9 C LIG 1 -0.268 0.020 4.038 0.00 0.00 +0.253 C ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 3.777 -3.608 -0.701 0.00 0.00 +0.034 A ATOM 11 S LIG 1 4.311 -5.034 0.087 0.00 0.00 -0.052 S ATOM 12 C LIG 1 3.601 -5.964 -1.168 0.00 0.00 +0.200 A ATOM 13 N LIG 1 2.998 -5.293 -2.124 0.00 0.00 -0.220 NA ATOM 14 C LIG 1 3.100 -3.942 -1.855 0.00 0.00 +0.103 A BRANCH 12 15 ATOM 15 N LIG 1 3.689 -7.320 -1.122 0.00 0.00 -0.100 N ATOM 16 H LIG 1 4.128 -7.805 -0.332 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 3.238 -7.913 -1.827 0.00 0.00 +0.000 HD ENDBRANCH 12 15 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2777 REMARK Name = DCSD003089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.347 0.106 2.648 0.00 0.00 +0.090 A ATOM 2 N LIG 1 -1.608 0.150 2.087 0.00 0.00 -0.221 NA ATOM 3 C LIG 1 -2.427 0.743 2.927 0.00 0.00 +0.201 A ATOM 4 S LIG 1 -1.747 1.272 4.411 0.00 0.00 -0.048 S ATOM 5 C LIG 1 -0.226 0.663 3.904 0.00 0.00 +0.057 A ENDROOT BRANCH 1 11 ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.030 A ATOM 8 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.140 A ATOM 9 F LIG 1 3.873 -2.223 2.694 0.00 0.00 -0.204 F ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.031 A ATOM 11 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.021 A ATOM 12 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 N LIG 1 -3.749 0.953 2.689 0.00 0.00 -0.100 N ATOM 14 H LIG 1 -4.341 1.462 3.354 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -4.183 0.694 1.797 0.00 0.00 +0.000 HD ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 2778 REMARK Name = DCSD003090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.075 -2.243 -0.111 0.00 0.00 +0.061 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.023 -2.440 1.304 0.00 0.00 -0.002 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.017 A ATOM 4 C LIG 1 2.739 -0.248 0.584 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.660 0.325 1.256 0.00 0.00 +0.029 A ATOM 6 C LIG 1 0.762 -0.484 1.952 0.00 0.00 +0.140 A ATOM 7 F LIG 1 -0.276 0.066 2.595 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.944 -1.867 1.976 0.00 0.00 +0.029 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 C LIG 1 5.223 -2.641 0.794 0.00 0.00 +0.034 A ATOM 10 S LIG 1 6.621 -1.654 0.915 0.00 0.00 -0.052 S ATOM 11 C LIG 1 7.287 -2.777 2.030 0.00 0.00 +0.200 A ATOM 12 N LIG 1 6.548 -3.825 2.317 0.00 0.00 -0.220 NA ATOM 13 C LIG 1 5.365 -3.745 1.608 0.00 0.00 +0.103 A BRANCH 11 14 ATOM 14 N LIG 1 8.519 -2.541 2.555 0.00 0.00 -0.100 N ATOM 15 H LIG 1 9.041 -1.685 2.338 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 8.932 -3.162 3.259 0.00 0.00 +0.000 HD ENDBRANCH 11 14 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 2779 REMARK Name = DCSD003091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.010 -0.568 4.827 0.00 0.00 +0.034 A ATOM 2 S LIG 1 4.184 -1.643 5.465 0.00 0.00 -0.052 S ATOM 3 C LIG 1 5.122 -0.290 5.952 0.00 0.00 +0.200 A ATOM 4 N LIG 1 4.627 0.895 5.675 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 3.416 0.734 5.030 0.00 0.00 +0.103 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 6.306 -0.496 6.588 0.00 0.00 -0.100 N ATOM 7 H LIG 1 6.677 -1.440 6.743 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 6.917 0.283 6.854 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 1 9 ATOM 9 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.061 C BRANCH 9 13 ATOM 10 C LIG 1 1.885 -1.037 -0.113 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.094 -2.233 0.574 0.00 0.00 -0.000 A ATOM 12 C LIG 1 2.051 -2.254 1.968 0.00 0.00 -0.004 A ATOM 13 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.017 A ATOM 14 C LIG 1 1.590 0.117 1.989 0.00 0.00 -0.004 A ATOM 15 C LIG 1 1.633 0.138 0.595 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 2780 REMARK Name = DCSD003093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.032 -1.624 2.753 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -0.015 -2.773 2.317 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -0.285 -0.484 2.007 0.00 0.00 -0.244 N ATOM 4 C LIG 1 -0.708 -0.565 0.613 0.00 0.00 +0.118 C ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 0.404 -1.330 4.038 0.00 0.00 -0.442 OA BRANCH 5 6 ATOM 6 C LIG 1 0.744 -2.446 4.869 0.00 0.00 +0.138 C ATOM 7 C LIG 1 -0.477 -3.358 4.981 0.00 0.00 +0.044 C ATOM 8 C LIG 1 1.132 -1.897 6.241 0.00 0.00 +0.044 C ATOM 9 C LIG 1 1.920 -3.185 4.234 0.00 0.00 +0.044 C ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 10 ATOM 10 C LIG 1 -0.211 0.854 2.576 0.00 0.00 +0.098 C BRANCH 10 11 ATOM 11 C LIG 1 1.163 1.495 2.390 0.00 0.00 +0.042 C BRANCH 11 12 ATOM 12 C LIG 1 1.264 2.911 2.955 0.00 0.00 +0.111 C BRANCH 12 13 ATOM 13 N LIG 1 2.575 3.477 2.794 0.00 0.00 -0.131 NA ATOM 14 H LIG 1 3.077 3.317 1.935 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 2.889 4.184 3.440 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 6 ENDMDL MODEL 2781 REMARK Name = DCSD003094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.318 -2.289 4.122 0.00 0.00 +0.272 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 0.256 -1.450 6.673 0.00 0.00 +0.047 A ATOM 3 C LIG 1 0.925 -1.612 5.482 0.00 0.00 +0.224 A ATOM 4 O LIG 1 0.056 -1.922 4.484 0.00 0.00 -0.447 OA ATOM 5 C LIG 1 -1.181 -1.960 5.044 0.00 0.00 +0.167 A ATOM 6 C LIG 1 -1.112 -1.677 6.388 0.00 0.00 +0.040 A BRANCH 3 7 ATOM 7 C LIG 1 2.437 -1.466 5.295 0.00 0.00 +0.422 C ATOM 8 O LIG 1 3.104 -1.176 6.324 0.00 0.00 -0.237 OA ATOM 9 O LIG 1 2.879 -1.651 4.128 0.00 0.00 -0.237 OA ENDBRANCH 3 7 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 O LIG 1 -2.606 -1.156 3.316 0.00 0.00 -0.438 OA BRANCH 10 11 ATOM 11 C LIG 1 -3.648 -1.281 2.428 0.00 0.00 +0.321 A ATOM 12 N LIG 1 -3.919 -0.206 1.663 0.00 0.00 -0.190 NA ATOM 13 C LIG 1 -4.945 -0.365 0.801 0.00 0.00 +0.135 A ATOM 14 C LIG 1 -5.680 -1.528 0.690 0.00 0.00 +0.178 A ATOM 15 F LIG 1 -6.692 -1.649 -0.173 0.00 0.00 -0.201 F ATOM 16 C LIG 1 -5.303 -2.555 1.530 0.00 0.00 +0.135 A ATOM 17 N LIG 1 -4.288 -2.466 2.415 0.00 0.00 -0.190 NA ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2782 REMARK Name = DCSD003095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.220 -6.105 5.809 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.900 -5.032 5.226 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -0.718 -4.796 3.873 0.00 0.00 -0.004 A ATOM 4 C LIG 1 0.132 -5.624 3.106 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.169 -5.152 1.659 0.00 0.00 +0.088 C ATOM 6 C LIG 1 -0.780 -3.963 1.702 0.00 0.00 -0.015 A ATOM 7 C LIG 1 -1.146 -3.118 0.667 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -2.032 -2.077 0.949 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -2.533 -1.891 2.248 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -2.156 -2.743 3.291 0.00 0.00 -0.000 A ATOM 11 C LIG 1 0.812 -6.685 3.681 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -1.277 -3.776 3.012 0.00 0.00 -0.004 A ATOM 13 C LIG 1 0.628 -6.923 5.045 0.00 0.00 -0.000 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.281 -6.228 0.679 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.608 -6.606 0.999 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.184 -7.577 0.210 0.00 0.00 +0.405 C ATOM 17 O LIG 1 -1.588 -8.100 -0.730 0.00 0.00 -0.226 OA ATOM 18 N LIG 1 -3.492 -7.895 0.590 0.00 0.00 -0.244 N ATOM 19 C LIG 1 -4.279 -8.901 -0.117 0.00 0.00 +0.118 C BRANCH 18 20 ATOM 20 C LIG 1 -4.149 -7.242 1.713 0.00 0.00 +0.098 C BRANCH 20 21 ATOM 21 C LIG 1 -4.908 -5.984 1.298 0.00 0.00 +0.042 C BRANCH 21 22 ATOM 22 C LIG 1 -5.629 -5.290 2.451 0.00 0.00 +0.111 C BRANCH 22 23 ATOM 23 N LIG 1 -6.309 -4.093 2.037 0.00 0.00 -0.131 NA ATOM 24 H LIG 1 -6.796 -4.085 1.155 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 -6.464 -3.358 2.709 0.00 0.00 +0.000 HD ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 7 ENDMDL MODEL 2783 REMARK Name = DCSD003097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.628 -0.563 0.811 0.00 0.00 +0.068 A ATOM 2 C LIG 1 1.665 -1.331 -0.353 0.00 0.00 +0.010 A ATOM 3 C LIG 1 2.116 -2.660 -0.321 0.00 0.00 +0.001 A ATOM 4 C LIG 1 2.535 -3.219 0.910 0.00 0.00 -0.000 A ATOM 5 C LIG 1 2.986 -4.549 0.943 0.00 0.00 -0.004 A ATOM 6 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 -0.010 A ATOM 7 C LIG 1 2.611 -4.767 -1.432 0.00 0.00 -0.004 A ATOM 8 C LIG 1 2.490 -2.432 2.073 0.00 0.00 +0.001 A ATOM 9 C LIG 1 2.160 -3.448 -1.482 0.00 0.00 -0.000 A ATOM 10 C LIG 1 2.040 -1.112 2.022 0.00 0.00 +0.010 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 1.166 0.789 0.760 0.00 0.00 +0.100 C ATOM 12 N LIG 1 0.792 1.886 0.719 0.00 0.00 -0.191 NA ENDBRANCH 1 11 BRANCH 6 13 ATOM 13 C LIG 1 3.504 -6.728 -0.168 0.00 0.00 +0.142 C BRANCH 13 14 ATOM 14 P LIG 1 5.304 -6.883 -0.052 0.00 0.00 +0.348 P ATOM 15 O LIG 1 6.012 -6.267 -1.210 0.00 0.00 -0.257 OA BRANCH 14 16 ATOM 16 O LIG 1 5.548 -8.463 0.150 0.00 0.00 -0.294 OA BRANCH 16 17 ATOM 17 C LIG 1 5.507 -9.322 -0.976 0.00 0.00 +0.151 C ATOM 18 C LIG 1 5.766 -10.743 -0.522 0.00 0.00 +0.035 C ENDBRANCH 16 17 ENDBRANCH 14 16 BRANCH 14 19 ATOM 19 O LIG 1 5.669 -6.234 1.377 0.00 0.00 -0.294 OA BRANCH 19 20 ATOM 20 C LIG 1 5.508 -6.961 2.582 0.00 0.00 +0.151 C ATOM 21 C LIG 1 5.932 -6.089 3.745 0.00 0.00 +0.035 C ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 13 14 ENDBRANCH 6 13 TORSDOF 7 ENDMDL MODEL 2784 REMARK Name = DCSD003098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.003 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.002 A ATOM 8 C LIG 1 4.715 -3.309 0.471 0.00 0.00 +0.030 A ATOM 9 C LIG 1 5.793 -3.885 -0.203 0.00 0.00 +0.140 A ATOM 10 F LIG 1 6.441 -4.926 0.335 0.00 0.00 -0.204 F ATOM 11 C LIG 1 6.194 -3.377 -1.438 0.00 0.00 +0.030 A ATOM 12 C LIG 1 5.518 -2.293 -2.000 0.00 0.00 +0.002 A ATOM 13 C LIG 1 4.441 -1.718 -1.326 0.00 0.00 +0.000 A ENDBRANCH 4 7 BRANCH 1 14 ATOM 14 C LIG 1 -0.390 0.129 2.675 0.00 0.00 +0.132 C BRANCH 14 15 ATOM 15 C LIG 1 -1.454 -0.864 2.886 0.00 0.00 +0.078 C ATOM 16 N LIG 1 -2.296 -1.646 3.052 0.00 0.00 -0.196 NA ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 3 ENDMDL MODEL 2785 REMARK Name = DCSD003099 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.002 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.003 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.028 A ATOM 8 C LIG 1 4.326 -3.582 0.069 0.00 0.00 +0.140 A ATOM 9 F LIG 1 3.572 -4.352 0.867 0.00 0.00 -0.204 F ATOM 10 C LIG 1 5.405 -4.151 -0.607 0.00 0.00 +0.030 A ATOM 11 C LIG 1 6.199 -3.364 -1.442 0.00 0.00 +0.002 A ATOM 12 C LIG 1 5.912 -2.008 -1.601 0.00 0.00 +0.000 A ATOM 13 C LIG 1 4.833 -1.439 -0.925 0.00 0.00 +0.002 A ENDBRANCH 4 7 BRANCH 1 14 ATOM 14 C LIG 1 -0.390 0.129 2.675 0.00 0.00 +0.132 C BRANCH 14 15 ATOM 15 C LIG 1 -1.454 -0.864 2.886 0.00 0.00 +0.078 C ATOM 16 N LIG 1 -2.296 -1.646 3.052 0.00 0.00 -0.196 NA ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 3 ENDMDL MODEL 2786 REMARK Name = DCSD003100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.121 -1.209 -1.488 0.00 0.00 +0.066 A ATOM 2 N LIG 1 0.631 -2.053 -2.450 0.00 0.00 -0.226 NA ATOM 3 C LIG 1 1.636 -2.722 -1.926 0.00 0.00 +0.200 A ATOM 4 S LIG 1 2.018 -2.379 -0.283 0.00 0.00 -0.051 S ATOM 5 C LIG 1 -1.023 -0.300 -1.760 0.00 0.00 +0.068 C ATOM 6 C LIG 1 -1.674 0.134 -0.438 0.00 0.00 +0.103 C ATOM 7 N LIG 1 -0.663 0.555 0.553 0.00 0.00 -0.241 N ATOM 8 C LIG 1 0.371 -0.436 0.933 0.00 0.00 +0.131 C ATOM 9 C LIG 1 -0.787 1.797 1.188 0.00 0.00 +0.405 C ATOM 10 O LIG 1 -1.631 2.643 0.900 0.00 0.00 -0.226 OA ATOM 11 C LIG 1 0.748 -1.246 -0.259 0.00 0.00 +0.044 A ENDROOT BRANCH 3 12 ATOM 12 N LIG 1 2.372 -3.648 -2.597 0.00 0.00 -0.100 N ATOM 13 H LIG 1 3.117 -4.181 -2.135 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 2.149 -3.917 -3.561 0.00 0.00 +0.000 HD ENDBRANCH 3 12 BRANCH 9 15 ATOM 15 O LIG 1 0.140 1.974 2.181 0.00 0.00 -0.442 OA BRANCH 15 16 ATOM 16 C LIG 1 0.080 3.219 2.886 0.00 0.00 +0.138 C ATOM 17 C LIG 1 0.306 4.354 1.889 0.00 0.00 +0.044 C ATOM 18 C LIG 1 1.183 3.204 3.942 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -1.294 3.338 3.546 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 9 15 TORSDOF 3 ENDMDL MODEL 2787 REMARK Name = DCSD003101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.288 -0.632 1.573 0.00 0.00 +0.042 C ATOM 2 C LIG 1 0.924 -1.447 0.492 0.00 0.00 +0.159 C ATOM 3 CL LIG 1 1.851 -2.832 1.003 0.00 0.00 -0.059 Cl ATOM 4 N LIG 1 0.928 -1.266 -0.794 0.00 0.00 -0.152 NA ATOM 5 N LIG 1 0.161 -0.142 -1.072 0.00 0.00 -0.208 N ATOM 6 C LIG 1 -0.949 0.385 -0.267 0.00 0.00 +0.170 C ATOM 7 N LIG 1 -1.144 1.786 -0.761 0.00 0.00 -0.223 NA ATOM 8 C LIG 1 -0.338 1.894 -1.769 0.00 0.00 +0.121 C ATOM 9 C LIG 1 0.496 0.690 -1.965 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -0.626 0.262 1.181 0.00 0.00 +0.073 C ATOM 11 BR LIG 1 -1.591 1.305 2.381 0.00 0.00 -0.046 Br ENDROOT TORSDOF 0 ENDMDL MODEL 2788 REMARK Name = DCSD003102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.981 2.208 5.257 0.00 0.00 +0.091 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.437 3.493 3.531 0.00 0.00 +0.065 A ATOM 3 C LIG 1 -2.598 2.926 3.987 0.00 0.00 +0.156 A ATOM 4 O LIG 1 -3.575 3.074 3.055 0.00 0.00 -0.357 OA ATOM 5 N LIG 1 -3.061 3.751 1.956 0.00 0.00 -0.071 NA ATOM 6 C LIG 1 -1.783 3.990 2.263 0.00 0.00 +0.198 A BRANCH 6 7 ATOM 7 C LIG 1 -0.941 4.685 1.333 0.00 0.00 +0.363 C ATOM 8 O LIG 1 -1.300 5.109 0.213 0.00 0.00 -0.243 OA BRANCH 7 9 ATOM 9 O LIG 1 0.340 4.848 1.808 0.00 0.00 -0.440 OA ATOM 10 C LIG 1 1.278 5.530 0.968 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.127 C BRANCH 11 12 ATOM 12 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.168 N ATOM 13 H LIG 1 -1.192 -0.214 5.395 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -1.454 -0.066 3.355 0.00 0.00 +0.421 C ATOM 15 O LIG 1 -2.114 0.261 2.374 0.00 0.00 -0.225 OA BRANCH 14 16 ATOM 16 O LIG 1 -0.220 -0.656 3.296 0.00 0.00 -0.441 OA BRANCH 16 17 ATOM 17 C LIG 1 0.299 -0.891 1.987 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -0.655 -1.825 1.244 0.00 0.00 +0.044 C ATOM 19 C LIG 1 1.672 -1.541 2.146 0.00 0.00 +0.044 C ATOM 20 C LIG 1 0.421 0.450 1.264 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 2789 REMARK Name = DCSD003103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.368 1.237 1.044 0.00 0.00 -0.095 N ATOM 2 H LIG 1 2.195 0.721 1.331 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.367 0.554 0.338 0.00 0.00 +0.455 C ATOM 4 N LIG 1 -0.797 1.230 -0.077 0.00 0.00 +0.039 N ATOM 5 H LIG 1 -0.869 2.220 0.158 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.920 0.697 -0.802 0.00 0.00 +0.504 C ATOM 7 O LIG 1 -2.008 -0.468 -1.167 0.00 0.00 -0.206 OA BRANCH 3 8 ATOM 8 N LIG 1 0.526 -0.812 0.044 0.00 0.00 +0.039 N ATOM 9 H LIG 1 -0.231 -1.262 -0.471 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 1.631 -1.670 0.379 0.00 0.00 +0.504 C ATOM 11 O LIG 1 2.622 -1.300 0.994 0.00 0.00 -0.206 OA BRANCH 10 12 ATOM 12 O LIG 1 1.409 -2.933 -0.084 0.00 0.00 -0.428 OA BRANCH 12 13 ATOM 13 C LIG 1 2.444 -3.884 0.190 0.00 0.00 +0.139 C ATOM 14 C LIG 1 3.734 -3.403 -0.474 0.00 0.00 +0.044 C ATOM 15 C LIG 1 2.005 -5.224 -0.397 0.00 0.00 +0.044 C ATOM 16 C LIG 1 2.618 -3.991 1.704 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 3 8 BRANCH 6 17 ATOM 17 O LIG 1 -2.853 1.669 -1.016 0.00 0.00 -0.428 OA BRANCH 17 18 ATOM 18 C LIG 1 -4.022 1.257 -1.731 0.00 0.00 +0.139 C ATOM 19 C LIG 1 -3.598 0.757 -3.111 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -4.936 2.474 -1.858 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.712 0.147 -0.938 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 1.266 2.657 1.383 0.00 0.00 +0.228 C BRANCH 22 23 ATOM 23 C LIG 1 2.491 3.168 2.138 0.00 0.00 +0.114 C BRANCH 23 27 ATOM 24 C LIG 1 5.673 2.640 0.356 0.00 0.00 +0.197 A ATOM 25 N LIG 1 5.170 3.705 -0.274 0.00 0.00 -0.060 NA ATOM 26 O LIG 1 3.958 3.958 0.357 0.00 0.00 -0.356 OA ATOM 27 C LIG 1 3.767 3.044 1.342 0.00 0.00 +0.160 A ATOM 28 C LIG 1 4.830 2.182 1.384 0.00 0.00 +0.075 A BRANCH 24 33 ATOM 29 N LIG 1 8.921 1.592 -0.990 0.00 0.00 -0.161 N ATOM 30 H LIG 1 8.910 0.850 -0.294 0.00 0.00 +0.000 HD ATOM 31 C LIG 1 7.809 2.450 -0.992 0.00 0.00 +0.349 C ATOM 32 O LIG 1 7.646 3.398 -1.754 0.00 0.00 -0.248 OA ATOM 33 N LIG 1 6.883 2.068 0.023 0.00 0.00 -0.138 N ATOM 34 H LIG 1 7.185 1.246 0.570 0.00 0.00 +0.000 HD BRANCH 29 36 ATOM 35 C LIG 1 11.069 0.693 -1.689 0.00 0.00 +0.037 A ATOM 36 C LIG 1 10.054 1.632 -1.836 0.00 0.00 +0.078 A ATOM 37 C LIG 1 10.158 2.612 -2.817 0.00 0.00 +0.037 A ATOM 38 C LIG 1 11.287 2.609 -3.620 0.00 0.00 +0.100 A ATOM 39 N LIG 1 12.293 1.712 -3.507 0.00 0.00 -0.242 NA ATOM 40 C LIG 1 12.157 0.775 -2.542 0.00 0.00 +0.100 A ENDBRANCH 29 36 ENDBRANCH 24 33 ENDBRANCH 23 27 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 11 ENDMDL MODEL 2790 REMARK Name = DCSD003104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.040 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.173 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.173 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.897 -2.235 2.695 0.00 0.00 -0.465 OA BRANCH 7 8 ATOM 8 C LIG 1 4.141 -3.618 2.446 0.00 0.00 +0.268 C ATOM 9 C LIG 1 3.917 -4.373 3.743 0.00 0.00 +0.060 C BRANCH 8 10 ATOM 10 C LIG 1 5.552 -3.735 1.854 0.00 0.00 +0.404 C ATOM 11 O LIG 1 5.587 -4.187 0.673 0.00 0.00 -0.242 OA ATOM 12 O LIG 1 6.506 -3.381 2.601 0.00 0.00 -0.242 OA ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 4 13 ATOM 13 O LIG 1 1.747 -1.092 4.037 0.00 0.00 -0.465 OA BRANCH 13 14 ATOM 14 C LIG 1 1.698 0.172 4.696 0.00 0.00 +0.268 C ATOM 15 C LIG 1 2.938 0.298 5.560 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 16 C LIG 1 0.364 0.245 5.449 0.00 0.00 +0.404 C ATOM 17 O LIG 1 -0.414 1.159 5.047 0.00 0.00 -0.242 OA ATOM 18 O LIG 1 0.196 -0.594 6.377 0.00 0.00 -0.242 OA ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 6 ENDMDL MODEL 2791 REMARK Name = DCSD003105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.358 1.301 -3.868 0.00 0.00 +0.242 C ATOM 2 O LIG 1 -0.808 2.231 -4.519 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 -0.961 0.655 -2.793 0.00 0.00 -0.196 N ATOM 4 H LIG 1 -1.874 0.914 -2.431 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.134 -0.367 -2.218 0.00 0.00 +0.194 C ATOM 6 C LIG 1 0.900 -0.643 -3.293 0.00 0.00 +0.043 C ATOM 7 C LIG 1 0.998 0.671 -4.068 0.00 0.00 +0.089 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 0.462 0.211 -0.975 0.00 0.00 +0.337 C ATOM 9 O LIG 1 0.257 1.352 -0.582 0.00 0.00 -0.248 OA BRANCH 8 10 ATOM 10 O LIG 1 1.251 -0.723 -0.371 0.00 0.00 -0.447 OA BRANCH 10 11 ATOM 11 C LIG 1 1.889 -0.299 0.838 0.00 0.00 +0.209 C ATOM 12 C LIG 1 2.723 -1.440 1.381 0.00 0.00 +0.051 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 8 TORSDOF 3 ENDMDL MODEL 2792 REMARK Name = DCSD003106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.575 -2.210 0.168 0.00 0.00 +0.025 A ATOM 2 C LIG 1 1.769 -1.120 0.496 0.00 0.00 +0.142 A ATOM 3 F LIG 1 2.091 -0.338 1.534 0.00 0.00 -0.204 F ATOM 4 C LIG 1 0.630 -0.846 -0.256 0.00 0.00 +0.059 A ATOM 5 C LIG 1 0.299 -1.660 -1.339 0.00 0.00 +0.138 A ATOM 6 F LIG 1 -0.803 -1.383 -2.051 0.00 0.00 -0.204 F ATOM 7 C LIG 1 1.107 -2.753 -1.686 0.00 0.00 +0.003 A ATOM 8 C LIG 1 0.696 -3.629 -2.844 0.00 0.00 +0.046 C ATOM 9 C LIG 1 1.826 -4.529 -3.354 0.00 0.00 +0.078 C ATOM 10 C LIG 1 2.518 -5.222 -2.181 0.00 0.00 +0.022 C ATOM 11 C LIG 1 3.162 -4.191 -1.256 0.00 0.00 +0.028 C ATOM 12 C LIG 1 2.247 -3.042 -0.913 0.00 0.00 -0.022 A ENDROOT BRANCH 9 13 ATOM 13 N LIG 1 1.317 -5.494 -4.297 0.00 0.00 -0.209 NA ATOM 14 H LIG 1 0.416 -5.831 -3.966 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 CA LIG 1 1.161 -4.892 -5.611 0.00 0.00 +0.176 C BRANCH 15 16 ATOM 16 C LIG 1 2.522 -4.837 -6.328 0.00 0.00 +0.380 C ATOM 17 OXT LIG 1 2.947 -3.666 -6.550 0.00 0.00 -0.244 OA ATOM 18 O LIG 1 3.058 -5.946 -6.604 0.00 0.00 -0.244 OA ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 0.079 -5.614 -6.423 0.00 0.00 +0.029 C BRANCH 19 20 ATOM 20 C LIG 1 -0.153 -4.972 -7.795 0.00 0.00 +0.002 C ATOM 21 C LIG 1 -1.185 -5.744 -8.602 0.00 0.00 +0.000 C ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 13 15 ENDBRANCH 9 13 TORSDOF 5 ENDMDL MODEL 2793 REMARK Name = DCSD003107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.575 -2.210 0.168 0.00 0.00 +0.025 A ATOM 2 C LIG 1 1.769 -1.120 0.496 0.00 0.00 +0.142 A ATOM 3 F LIG 1 2.091 -0.338 1.534 0.00 0.00 -0.204 F ATOM 4 C LIG 1 0.630 -0.846 -0.256 0.00 0.00 +0.059 A ATOM 5 C LIG 1 0.299 -1.660 -1.339 0.00 0.00 +0.138 A ATOM 6 F LIG 1 -0.803 -1.383 -2.051 0.00 0.00 -0.204 F ATOM 7 C LIG 1 1.107 -2.753 -1.686 0.00 0.00 +0.003 A ATOM 8 C LIG 1 0.696 -3.629 -2.844 0.00 0.00 +0.046 C ATOM 9 C LIG 1 1.826 -4.529 -3.354 0.00 0.00 +0.078 C ATOM 10 C LIG 1 2.518 -5.222 -2.181 0.00 0.00 +0.022 C ATOM 11 C LIG 1 3.162 -4.191 -1.256 0.00 0.00 +0.028 C ATOM 12 C LIG 1 2.247 -3.042 -0.913 0.00 0.00 -0.022 A ENDROOT BRANCH 9 13 ATOM 13 N LIG 1 1.317 -5.494 -4.297 0.00 0.00 -0.210 NA ATOM 14 H LIG 1 0.416 -5.831 -3.966 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 1.161 -4.892 -5.611 0.00 0.00 +0.171 C BRANCH 15 16 ATOM 16 C LIG 1 2.494 -4.824 -6.346 0.00 0.00 +0.333 C ATOM 17 O LIG 1 3.526 -5.305 -5.890 0.00 0.00 -0.249 OA BRANCH 16 18 ATOM 18 O LIG 1 2.393 -4.181 -7.543 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 3.604 -4.079 -8.299 0.00 0.00 +0.256 C ENDBRANCH 16 18 ENDBRANCH 15 16 BRANCH 15 20 ATOM 20 C LIG 1 0.134 -5.656 -6.453 0.00 0.00 +0.029 C BRANCH 20 21 ATOM 21 C LIG 1 0.583 -7.084 -6.776 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -0.436 -7.804 -7.646 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 13 15 ENDBRANCH 9 13 TORSDOF 6 ENDMDL MODEL 2794 REMARK Name = DCSD003108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.190 -1.794 0.038 0.00 0.00 +0.025 A ATOM 2 C LIG 1 -0.010 -1.086 -0.003 0.00 0.00 +0.142 A ATOM 3 F LIG 1 0.002 0.253 0.001 0.00 0.00 -0.204 F ATOM 4 C LIG 1 -1.221 -1.771 -0.050 0.00 0.00 +0.059 A ATOM 5 C LIG 1 -1.232 -3.166 -0.062 0.00 0.00 +0.139 A ATOM 6 F LIG 1 -2.406 -3.810 -0.117 0.00 0.00 -0.204 F ATOM 7 C LIG 1 -0.031 -3.891 -0.021 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -0.093 -5.398 -0.047 0.00 0.00 +0.093 C ATOM 9 C LIG 1 1.254 -6.076 0.034 0.00 0.00 +0.155 C ATOM 10 O LIG 1 1.406 -7.239 -0.339 0.00 0.00 -0.296 OA ATOM 11 C LIG 1 2.370 -5.311 0.701 0.00 0.00 +0.070 C ATOM 12 C LIG 1 2.500 -3.941 0.053 0.00 0.00 +0.034 C ATOM 13 C LIG 1 1.190 -3.197 0.043 0.00 0.00 -0.021 A ENDROOT TORSDOF 0 ENDMDL MODEL 2795 REMARK Name = DCSD003111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.310 0.913 0.939 0.00 0.00 +0.137 C ATOM 2 N LIG 1 0.326 -0.149 0.146 0.00 0.00 -0.241 N ATOM 3 C LIG 1 1.387 -0.811 0.891 0.00 0.00 +0.097 C ATOM 4 C LIG 1 1.208 -0.344 2.326 0.00 0.00 +0.024 C ATOM 5 C LIG 1 0.068 -0.439 -1.185 0.00 0.00 +0.405 C ATOM 6 O LIG 1 0.696 -1.264 -1.845 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 0.604 1.049 2.164 0.00 0.00 +0.029 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 -3.599 -0.298 1.835 0.00 0.00 +0.141 A ATOM 9 BR LIG 1 -4.831 -1.677 2.204 0.00 0.00 -0.026 Br ATOM 10 N LIG 1 -2.293 -0.560 1.505 0.00 0.00 -0.220 NA ATOM 11 C LIG 1 -1.750 0.623 1.322 0.00 0.00 +0.158 A ATOM 12 N LIG 1 -2.651 1.631 1.521 0.00 0.00 -0.220 N ATOM 13 H LIG 1 -2.470 2.623 1.440 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -3.845 1.055 1.851 0.00 0.00 +0.141 A ATOM 15 BR LIG 1 -5.442 1.978 2.232 0.00 0.00 -0.026 Br ENDBRANCH 1 11 BRANCH 5 16 ATOM 16 O LIG 1 -0.972 0.300 -1.682 0.00 0.00 -0.442 OA BRANCH 16 17 ATOM 17 C LIG 1 -1.311 0.065 -3.053 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -0.099 0.402 -3.919 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -2.488 0.975 -3.399 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -1.703 -1.404 -3.212 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 5 16 TORSDOF 3 ENDMDL MODEL 2796 REMARK Name = DCSD003114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.310 0.913 0.939 0.00 0.00 +0.137 C ATOM 2 N LIG 1 0.326 -0.149 0.146 0.00 0.00 -0.241 N ATOM 3 C LIG 1 1.387 -0.811 0.891 0.00 0.00 +0.097 C ATOM 4 C LIG 1 1.208 -0.344 2.326 0.00 0.00 +0.024 C ATOM 5 C LIG 1 0.068 -0.439 -1.185 0.00 0.00 +0.405 C ATOM 6 O LIG 1 0.696 -1.264 -1.845 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 0.604 1.049 2.164 0.00 0.00 +0.029 C ENDROOT BRANCH 1 10 ATOM 8 C LIG 1 -3.600 -0.297 1.833 0.00 0.00 +0.121 A ATOM 9 N LIG 1 -2.294 -0.560 1.505 0.00 0.00 -0.226 NA ATOM 10 C LIG 1 -1.750 0.623 1.322 0.00 0.00 +0.157 A ATOM 11 N LIG 1 -2.651 1.632 1.519 0.00 0.00 -0.226 N ATOM 12 H LIG 1 -2.469 2.623 1.434 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -3.846 1.056 1.847 0.00 0.00 +0.121 A ENDBRANCH 1 10 BRANCH 5 14 ATOM 14 O LIG 1 -0.972 0.300 -1.682 0.00 0.00 -0.442 OA BRANCH 14 15 ATOM 15 C LIG 1 -1.311 0.065 -3.053 0.00 0.00 +0.138 C ATOM 16 C LIG 1 -0.099 0.402 -3.919 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -2.488 0.975 -3.399 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -1.703 -1.404 -3.212 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 3 ENDMDL MODEL 2797 REMARK Name = DCSD003115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.310 0.913 0.939 0.00 0.00 +0.137 C ATOM 2 N LIG 1 0.326 -0.149 0.146 0.00 0.00 -0.241 N ATOM 3 C LIG 1 1.387 -0.811 0.891 0.00 0.00 +0.097 C ATOM 4 C LIG 1 1.208 -0.344 2.326 0.00 0.00 +0.024 C ATOM 5 C LIG 1 0.068 -0.439 -1.185 0.00 0.00 +0.405 C ATOM 6 O LIG 1 0.696 -1.264 -1.845 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 0.604 1.049 2.164 0.00 0.00 +0.029 C ENDROOT BRANCH 1 10 ATOM 8 C LIG 1 -3.546 -0.218 2.094 0.00 0.00 +0.126 A ATOM 9 N LIG 1 -2.189 -0.404 2.016 0.00 0.00 -0.225 NA ATOM 10 C LIG 1 -1.750 0.623 1.322 0.00 0.00 +0.158 A ATOM 11 N LIG 1 -2.767 1.458 0.952 0.00 0.00 -0.221 N ATOM 12 H LIG 1 -2.679 2.311 0.415 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -3.929 0.931 1.442 0.00 0.00 +0.136 A ATOM 14 BR LIG 1 -5.659 1.636 1.253 0.00 0.00 -0.026 Br ENDBRANCH 1 10 BRANCH 5 15 ATOM 15 O LIG 1 -0.972 0.300 -1.682 0.00 0.00 -0.442 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.311 0.065 -3.053 0.00 0.00 +0.138 C ATOM 17 C LIG 1 -0.099 0.402 -3.919 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -2.488 0.975 -3.399 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -1.703 -1.404 -3.212 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 3 ENDMDL MODEL 2798 REMARK Name = DCSD003116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.117 0.00 0.00 +0.260 A ATOM 2 O LIG 1 2.576 -0.218 4.744 0.00 0.00 -0.333 OA ATOM 3 N LIG 1 2.373 -0.408 6.117 0.00 0.00 -0.060 NA ATOM 4 C LIG 1 1.456 -1.381 6.145 0.00 0.00 +0.181 A ATOM 5 N LIG 1 1.043 -1.841 4.929 0.00 0.00 -0.191 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 1.887 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 7 C LIG 1 2.694 -0.169 0.624 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.650 -0.190 2.018 0.00 0.00 +0.005 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.056 A ATOM 10 C LIG 1 0.993 -1.946 1.939 0.00 0.00 +0.005 A ATOM 11 C LIG 1 1.037 -1.925 0.545 0.00 0.00 +0.000 A ENDBRANCH 1 9 BRANCH 4 12 ATOM 12 C LIG 1 0.930 -1.917 7.404 0.00 0.00 +0.081 C BRANCH 12 13 ATOM 13 C LIG 1 -0.476 -1.395 7.756 0.00 0.00 +0.122 C BRANCH 13 14 ATOM 14 C LIG 1 -1.073 -1.880 9.081 0.00 0.00 +0.365 C ATOM 15 O LIG 1 -0.386 -2.704 9.744 0.00 0.00 -0.246 OA ATOM 16 O LIG 1 -2.205 -1.382 9.348 0.00 0.00 -0.246 OA ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 TORSDOF 4 ENDMDL MODEL 2799 REMARK Name = DCSD003117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.930 -2.132 4.706 0.00 0.00 +0.277 A ATOM 2 O LIG 1 2.172 -1.994 5.237 0.00 0.00 -0.331 OA ATOM 3 N LIG 1 2.143 -2.658 6.470 0.00 0.00 -0.060 NA ATOM 4 C LIG 1 0.888 -3.114 6.527 0.00 0.00 +0.181 A ATOM 5 N LIG 1 0.099 -2.812 5.455 0.00 0.00 -0.190 NA ENDROOT BRANCH 1 8 ATOM 6 C LIG 1 -0.607 -0.964 1.533 0.00 0.00 +0.003 A ATOM 7 C LIG 1 -0.493 -1.584 2.772 0.00 0.00 +0.024 A ATOM 8 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.137 A ATOM 9 N LIG 1 1.817 -0.885 2.923 0.00 0.00 -0.239 NA ATOM 10 C LIG 1 1.668 -0.293 1.716 0.00 0.00 +0.099 A ATOM 11 C LIG 1 0.489 -0.304 0.988 0.00 0.00 +0.021 A ENDBRANCH 1 8 BRANCH 4 12 ATOM 12 C LIG 1 0.394 -3.889 7.669 0.00 0.00 +0.081 C BRANCH 12 13 ATOM 13 C LIG 1 -0.489 -3.072 8.631 0.00 0.00 +0.122 C BRANCH 13 14 ATOM 14 C LIG 1 -1.008 -3.806 9.872 0.00 0.00 +0.365 C ATOM 15 O LIG 1 -0.712 -5.028 9.972 0.00 0.00 -0.246 OA ATOM 16 O LIG 1 -1.683 -3.079 10.656 0.00 0.00 -0.246 OA ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 TORSDOF 4 ENDMDL MODEL 2800 REMARK Name = DCSD003118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.938 -2.131 4.710 0.00 0.00 +0.182 A ATOM 2 N LIG 1 -0.089 -2.067 5.580 0.00 0.00 -0.214 NA ATOM 3 C LIG 1 0.139 -2.653 6.774 0.00 0.00 +0.139 A ATOM 4 CL LIG 1 -1.191 -2.553 7.859 0.00 0.00 -0.061 Cl ATOM 5 C LIG 1 1.323 -3.277 7.108 0.00 0.00 +0.046 A ATOM 6 C LIG 1 2.296 -3.274 6.129 0.00 0.00 +0.139 A ATOM 7 CL LIG 1 3.837 -4.002 6.357 0.00 0.00 -0.061 Cl ATOM 8 N LIG 1 2.137 -2.709 4.915 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 -0.600 -0.324 1.851 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -0.470 -0.896 3.111 0.00 0.00 +0.022 A ATOM 11 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.117 A ATOM 12 N LIG 1 1.780 -1.599 2.573 0.00 0.00 -0.241 NA ATOM 13 C LIG 1 1.616 -1.032 1.357 0.00 0.00 +0.099 A ATOM 14 C LIG 1 0.458 -0.389 0.951 0.00 0.00 +0.021 A ENDBRANCH 1 11 BRANCH 5 15 ATOM 15 C LIG 1 1.537 -3.913 8.437 0.00 0.00 +0.145 C BRANCH 15 16 ATOM 16 C LIG 1 2.123 -2.889 9.411 0.00 0.00 +0.369 C ATOM 17 O LIG 1 3.275 -3.164 9.850 0.00 0.00 -0.245 OA ATOM 18 O LIG 1 1.385 -1.892 9.650 0.00 0.00 -0.245 OA ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 3 ENDMDL MODEL 2801 REMARK Name = DCSD003119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.130 -2.725 3.537 0.00 0.00 +0.046 A ATOM 2 C LIG 1 -2.780 -1.523 3.723 0.00 0.00 +0.139 A ATOM 3 CL LIG 1 -3.658 -1.161 5.157 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -2.790 -0.526 2.814 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 +0.140 A ATOM 6 N LIG 1 -1.435 -1.911 1.381 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 -1.467 -2.865 2.334 0.00 0.00 +0.139 A ATOM 8 CL LIG 1 -0.599 -4.290 1.919 0.00 0.00 -0.061 Cl ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.052 C ATOM 10 C LIG 1 -2.879 1.594 1.031 0.00 0.00 +0.007 C ATOM 11 C LIG 1 -0.634 0.768 0.352 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -2.715 -0.192 -0.691 0.00 0.00 +0.007 C ENDBRANCH 5 9 BRANCH 1 13 ATOM 13 C LIG 1 -2.141 -3.802 4.565 0.00 0.00 +0.145 C BRANCH 13 14 ATOM 14 C LIG 1 -0.955 -3.623 5.513 0.00 0.00 +0.369 C ATOM 15 O LIG 1 -0.117 -4.569 5.511 0.00 0.00 -0.245 OA ATOM 16 O LIG 1 -0.956 -2.549 6.178 0.00 0.00 -0.245 OA ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 2802 REMARK Name = DCSD003120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.139 -1.970 0.223 0.00 0.00 -0.053 NA ATOM 2 C LIG 1 0.188 -1.388 -0.885 0.00 0.00 +0.388 C ENDROOT BRANCH 2 3 ATOM 3 N LIG 1 -0.371 -1.546 -2.133 0.00 0.00 +0.211 N ATOM 4 H LIG 1 -1.139 -2.187 -2.300 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 -0.037 -1.021 -2.934 0.00 0.00 +0.000 HD ENDBRANCH 2 3 BRANCH 1 6 ATOM 6 C LIG 1 -1.238 -2.925 0.167 0.00 0.00 +0.331 C BRANCH 6 7 ATOM 7 C LIG 1 -1.454 -3.477 1.560 0.00 0.00 +0.227 C ATOM 8 O LIG 1 -0.764 -3.132 2.517 0.00 0.00 -0.287 OA BRANCH 7 12 ATOM 9 C LIG 1 -4.587 -6.332 2.165 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -3.793 -5.930 3.239 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.772 -5.000 3.042 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -2.546 -4.472 1.771 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -3.340 -4.873 0.697 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -4.361 -5.803 0.894 0.00 0.00 +0.000 A ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 2 15 ATOM 15 C LIG 1 1.333 -0.383 -0.798 0.00 0.00 +0.137 C BRANCH 15 16 ATOM 16 C LIG 1 0.802 1.036 -0.602 0.00 0.00 +0.122 C BRANCH 16 17 ATOM 17 C LIG 1 1.900 2.077 -0.551 0.00 0.00 +0.318 C ATOM 18 O LIG 1 3.098 1.851 -0.639 0.00 0.00 -0.250 OA BRANCH 17 19 ATOM 19 O LIG 1 1.329 3.309 -0.393 0.00 0.00 -0.449 OA BRANCH 19 20 ATOM 20 C LIG 1 2.244 4.408 -0.328 0.00 0.00 +0.209 C ATOM 21 C LIG 1 1.460 5.692 -0.153 0.00 0.00 +0.051 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 2 15 TORSDOF 9 ENDMDL MODEL 2803 REMARK Name = DCSD003121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.037 -2.223 -0.088 0.00 0.00 +0.260 A ATOM 2 O LIG 1 4.312 -1.698 -1.311 0.00 0.00 -0.333 OA ATOM 3 N LIG 1 5.415 -2.410 -1.799 0.00 0.00 -0.060 NA ATOM 4 C LIG 1 5.666 -3.273 -0.811 0.00 0.00 +0.181 A ATOM 5 N LIG 1 4.838 -3.195 0.270 0.00 0.00 -0.191 NA ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 2.559 -2.099 1.871 0.00 0.00 +0.005 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.056 A ATOM 8 C LIG 1 2.203 -0.591 0.018 0.00 0.00 +0.005 A ATOM 9 C LIG 1 1.124 -0.018 0.691 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.762 -0.487 1.955 0.00 0.00 +0.035 A ATOM 11 BR LIG 1 -0.702 0.287 2.865 0.00 0.00 -0.049 Br ATOM 12 C LIG 1 1.480 -1.527 2.545 0.00 0.00 +0.007 A ENDBRANCH 1 7 BRANCH 4 13 ATOM 13 C LIG 1 6.763 -4.244 -0.887 0.00 0.00 +0.081 C BRANCH 13 14 ATOM 14 C LIG 1 7.995 -3.846 -0.052 0.00 0.00 +0.122 C BRANCH 14 15 ATOM 15 C LIG 1 9.198 -4.792 -0.117 0.00 0.00 +0.365 C ATOM 16 O LIG 1 9.058 -5.840 -0.804 0.00 0.00 -0.246 OA ATOM 17 O LIG 1 10.202 -4.395 0.543 0.00 0.00 -0.246 OA ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 4 ENDMDL MODEL 2804 REMARK Name = DCSD003122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.846 -0.279 3.627 0.00 0.00 +0.261 A ATOM 2 O LIG 1 3.584 0.733 3.100 0.00 0.00 -0.333 OA ATOM 3 N LIG 1 4.681 0.898 3.955 0.00 0.00 -0.060 NA ATOM 4 C LIG 1 4.467 -0.033 4.889 0.00 0.00 +0.181 A ATOM 5 N LIG 1 3.341 -0.787 4.728 0.00 0.00 -0.191 NA ENDROOT BRANCH 1 10 ATOM 6 C LIG 1 -0.334 -1.949 2.616 0.00 0.00 +0.021 A ATOM 7 C LIG 1 -0.594 -1.218 1.468 0.00 0.00 +0.099 A ATOM 8 N LIG 1 0.199 -0.223 1.010 0.00 0.00 -0.242 NA ATOM 9 C LIG 1 1.304 0.049 1.739 0.00 0.00 +0.104 A ATOM 10 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.075 A ATOM 11 C LIG 1 0.812 -1.640 3.340 0.00 0.00 +0.008 A ENDBRANCH 1 10 BRANCH 4 12 ATOM 12 C LIG 1 5.386 -0.231 6.015 0.00 0.00 +0.081 C BRANCH 12 13 ATOM 13 C LIG 1 4.873 0.367 7.339 0.00 0.00 +0.122 C BRANCH 13 14 ATOM 14 C LIG 1 5.800 0.236 8.552 0.00 0.00 +0.365 C ATOM 15 O LIG 1 6.878 -0.395 8.375 0.00 0.00 -0.246 OA ATOM 16 O LIG 1 5.357 0.788 9.601 0.00 0.00 -0.246 OA ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 TORSDOF 4 ENDMDL MODEL 2805 REMARK Name = DCSD003123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.850 -0.278 3.629 0.00 0.00 +0.166 A ATOM 2 N LIG 1 2.714 -0.096 4.957 0.00 0.00 -0.215 NA ATOM 3 C LIG 1 3.852 0.223 5.607 0.00 0.00 +0.139 A ATOM 4 CL LIG 1 3.644 0.448 7.298 0.00 0.00 -0.061 Cl ATOM 5 C LIG 1 5.077 0.360 4.986 0.00 0.00 +0.046 A ATOM 6 C LIG 1 5.082 0.148 3.622 0.00 0.00 +0.139 A ATOM 7 CL LIG 1 6.511 0.273 2.673 0.00 0.00 -0.061 Cl ATOM 8 N LIG 1 3.983 -0.174 2.909 0.00 0.00 -0.215 NA ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 0.541 -1.721 1.071 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -0.654 -1.234 1.575 0.00 0.00 +0.099 A ATOM 11 N LIG 1 -0.751 -0.471 2.686 0.00 0.00 -0.242 NA ATOM 12 C LIG 1 0.407 -0.184 3.321 0.00 0.00 +0.102 A ATOM 13 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.055 A ATOM 14 C LIG 1 1.712 -1.405 1.752 0.00 0.00 +0.006 A ENDBRANCH 1 13 BRANCH 5 15 ATOM 15 C LIG 1 6.312 0.715 5.738 0.00 0.00 +0.145 C BRANCH 15 16 ATOM 16 C LIG 1 7.008 -0.560 6.217 0.00 0.00 +0.369 C ATOM 17 O LIG 1 7.095 -0.686 7.471 0.00 0.00 -0.245 OA ATOM 18 O LIG 1 7.405 -1.333 5.300 0.00 0.00 -0.245 OA ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 3 ENDMDL MODEL 2806 REMARK Name = DCSD003124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.025 -1.853 -1.788 0.00 0.00 +0.236 A ATOM 2 O LIG 1 0.820 -3.048 -2.403 0.00 0.00 -0.337 OA ATOM 3 N LIG 1 0.816 -2.780 -3.777 0.00 0.00 -0.061 NA ATOM 4 C LIG 1 1.020 -1.460 -3.818 0.00 0.00 +0.181 A ATOM 5 N LIG 1 1.155 -0.843 -2.609 0.00 0.00 -0.195 NA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 1.068 -1.872 -0.272 0.00 0.00 +0.084 C ATOM 7 C LIG 1 2.428 -1.416 0.281 0.00 0.00 +0.041 C ATOM 8 C LIG 1 2.403 -1.391 1.805 0.00 0.00 +0.143 C ATOM 9 O LIG 1 1.345 -0.558 2.280 0.00 0.00 -0.354 OA ATOM 10 C LIG 1 0.061 -1.032 1.875 0.00 0.00 +0.143 C ATOM 11 C LIG 1 -0.060 -1.036 0.356 0.00 0.00 +0.041 C ENDBRANCH 1 6 BRANCH 4 12 ATOM 12 C LIG 1 1.093 -0.723 -5.085 0.00 0.00 +0.081 C BRANCH 12 13 ATOM 13 C LIG 1 -0.192 0.061 -5.414 0.00 0.00 +0.122 C BRANCH 13 14 ATOM 14 C LIG 1 -0.205 0.821 -6.745 0.00 0.00 +0.365 C ATOM 15 O LIG 1 0.853 0.782 -7.430 0.00 0.00 -0.246 OA ATOM 16 O LIG 1 -1.300 1.405 -6.993 0.00 0.00 -0.246 OA ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 TORSDOF 4 ENDMDL MODEL 2807 REMARK Name = DCSD003125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.319 0.869 1.062 0.00 0.00 +0.164 A ATOM 2 N LIG 1 2.947 1.706 1.910 0.00 0.00 -0.215 NA ATOM 3 C LIG 1 3.809 2.565 1.326 0.00 0.00 +0.139 A ATOM 4 CL LIG 1 4.594 3.619 2.435 0.00 0.00 -0.061 Cl ATOM 5 C LIG 1 4.048 2.607 -0.032 0.00 0.00 +0.046 A ATOM 6 C LIG 1 3.341 1.697 -0.791 0.00 0.00 +0.139 A ATOM 7 CL LIG 1 3.503 1.595 -2.500 0.00 0.00 -0.061 Cl ATOM 8 N LIG 1 2.465 0.810 -0.275 0.00 0.00 -0.215 NA ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 1.174 -1.308 1.059 0.00 0.00 +0.024 A ATOM 10 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.039 A ATOM 11 C LIG 1 0.704 0.266 2.816 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -0.175 -0.667 3.342 0.00 0.00 +0.099 A ATOM 13 N LIG 1 -0.409 -1.880 2.794 0.00 0.00 -0.242 NA ATOM 14 C LIG 1 0.274 -2.170 1.663 0.00 0.00 +0.099 A ENDBRANCH 1 10 BRANCH 5 15 ATOM 15 C LIG 1 5.007 3.571 -0.639 0.00 0.00 +0.145 C BRANCH 15 16 ATOM 16 C LIG 1 6.402 2.947 -0.692 0.00 0.00 +0.369 C ATOM 17 O LIG 1 7.284 3.543 -0.010 0.00 0.00 -0.245 OA ATOM 18 O LIG 1 6.500 1.909 -1.406 0.00 0.00 -0.245 OA ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 3 ENDMDL MODEL 2808 REMARK Name = DCSD003126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.362 -0.452 -1.275 0.00 0.00 +0.441 C ATOM 2 N LIG 1 0.519 0.167 -0.546 0.00 0.00 +0.167 NA ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -1.524 -1.052 -0.848 0.00 0.00 +0.216 N ATOM 4 H LIG 1 -1.791 -1.069 0.131 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 -2.150 -1.503 -1.506 0.00 0.00 +0.000 HD ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 -0.088 -0.507 -2.769 0.00 0.00 +0.157 C BRANCH 6 10 ATOM 7 C LIG 1 -1.906 2.796 -4.828 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.607 2.912 -4.334 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.017 1.839 -3.666 0.00 0.00 -0.004 A ATOM 10 C LIG 1 -0.726 0.651 -3.492 0.00 0.00 -0.010 A ATOM 11 C LIG 1 -2.025 0.535 -3.986 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -2.615 1.608 -4.654 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 1 6 BRANCH 2 13 ATOM 13 O LIG 1 0.131 0.147 0.800 0.00 0.00 -0.216 OA BRANCH 13 14 ATOM 14 C LIG 1 1.075 0.804 1.535 0.00 0.00 +0.372 C ATOM 15 O LIG 1 2.098 1.329 1.115 0.00 0.00 -0.245 OA ATOM 16 C LIG 1 0.675 0.792 2.980 0.00 0.00 +0.127 C ENDBRANCH 13 14 ENDBRANCH 2 13 TORSDOF 5 ENDMDL MODEL 2809 REMARK Name = DCSD003127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.362 -0.452 -1.275 0.00 0.00 +0.443 C ATOM 2 N LIG 1 0.519 0.167 -0.546 0.00 0.00 +0.167 NA ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -1.524 -1.052 -0.848 0.00 0.00 +0.216 N ATOM 4 H LIG 1 -1.791 -1.069 0.131 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 -2.150 -1.503 -1.506 0.00 0.00 +0.000 HD ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 -0.088 -0.507 -2.769 0.00 0.00 +0.176 C BRANCH 6 9 ATOM 7 C LIG 1 -0.627 2.875 -4.328 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -0.009 1.825 -3.657 0.00 0.00 +0.015 A ATOM 9 C LIG 1 -0.726 0.651 -3.492 0.00 0.00 +0.072 A ATOM 10 N LIG 1 -1.987 0.463 -3.942 0.00 0.00 -0.247 NA ATOM 11 C LIG 1 -2.554 1.506 -4.589 0.00 0.00 +0.099 A ATOM 12 C LIG 1 -1.923 2.720 -4.806 0.00 0.00 +0.021 A ENDBRANCH 6 9 ENDBRANCH 1 6 BRANCH 2 13 ATOM 13 O LIG 1 0.131 0.147 0.800 0.00 0.00 -0.216 OA BRANCH 13 14 ATOM 14 C LIG 1 1.075 0.804 1.535 0.00 0.00 +0.372 C ATOM 15 O LIG 1 2.098 1.329 1.115 0.00 0.00 -0.245 OA ATOM 16 C LIG 1 0.675 0.792 2.980 0.00 0.00 +0.127 C ENDBRANCH 13 14 ENDBRANCH 2 13 TORSDOF 5 ENDMDL MODEL 2810 REMARK Name = DCSD003128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.684 -2.112 0.169 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.030 -3.163 0.780 0.00 0.00 +0.059 A ATOM 3 C LIG 1 2.537 -4.473 1.191 0.00 0.00 +0.264 C ATOM 4 O LIG 1 3.687 -4.839 1.039 0.00 0.00 -0.269 OA ATOM 5 N LIG 1 1.457 -5.120 1.746 0.00 0.00 -0.166 N ATOM 6 BR LIG 1 1.544 -6.848 2.443 0.00 0.00 +0.047 Br ATOM 7 C LIG 1 0.306 -4.365 1.737 0.00 0.00 +0.264 C ATOM 8 O LIG 1 -0.812 -4.622 2.140 0.00 0.00 -0.269 OA ATOM 9 C LIG 1 0.683 -3.098 1.109 0.00 0.00 +0.060 A ATOM 10 C LIG 1 -0.080 -1.979 0.846 0.00 0.00 +0.023 A ATOM 11 C LIG 1 0.562 -0.902 0.227 0.00 0.00 +0.089 A ATOM 12 C LIG 1 1.930 -0.968 -0.108 0.00 0.00 +0.018 A ENDROOT BRANCH 11 13 ATOM 13 N LIG 1 -0.169 0.270 -0.068 0.00 0.00 -0.128 N ATOM 14 H LIG 1 -1.125 0.330 0.214 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.308 1.052 -0.466 0.00 0.00 +0.000 HD ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 2811 REMARK Name = DCSD003129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.233 0.114 0.861 0.00 0.00 +0.004 C ATOM 2 C LIG 1 -0.047 -0.432 0.607 0.00 0.00 +0.044 C ATOM 3 C LIG 1 0.811 -1.430 1.215 0.00 0.00 +0.134 C ATOM 4 I LIG 1 0.424 -2.473 2.902 0.00 0.00 -0.019 I ATOM 5 N LIG 1 1.909 -1.585 0.520 0.00 0.00 -0.142 NA ATOM 6 N LIG 1 1.857 -0.683 -0.624 0.00 0.00 -0.147 NA ATOM 7 C LIG 1 0.728 -0.029 -0.558 0.00 0.00 +0.105 C ATOM 8 C LIG 1 0.244 1.010 -1.527 0.00 0.00 +0.028 C ATOM 9 C LIG 1 -1.108 1.540 -1.117 0.00 0.00 +0.036 C ATOM 10 BR LIG 1 -1.812 2.845 -2.256 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 -1.774 1.124 -0.024 0.00 0.00 +0.007 C ENDROOT TORSDOF 0 ENDMDL MODEL 2812 REMARK Name = DCSD003130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.027 1.578 0.068 0.00 0.00 -0.303 N ATOM 2 C LIG 1 -0.628 0.461 0.020 0.00 0.00 +0.064 C ATOM 3 C LIG 1 0.172 -0.619 -0.734 0.00 0.00 +0.021 C ATOM 4 C LIG 1 1.477 0.083 -0.823 0.00 0.00 +0.065 C ATOM 5 C LIG 1 0.129 -1.894 0.048 0.00 0.00 +0.002 C ATOM 6 C LIG 1 -0.903 -2.158 0.866 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -1.982 -1.209 1.048 0.00 0.00 +0.002 C ATOM 8 C LIG 1 -1.899 0.076 0.671 0.00 0.00 +0.018 C ATOM 9 C LIG 1 1.334 1.338 -0.398 0.00 0.00 +0.084 C ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 -0.045 4.843 1.822 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -1.386 5.141 1.638 0.00 0.00 +0.099 A ATOM 12 N LIG 1 -2.256 4.342 0.980 0.00 0.00 -0.241 NA ATOM 13 C LIG 1 -1.754 3.189 0.484 0.00 0.00 +0.116 A ATOM 14 C LIG 1 -0.431 2.800 0.613 0.00 0.00 +0.083 A ATOM 15 C LIG 1 0.433 3.648 1.297 0.00 0.00 +0.021 A ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.704 -0.455 -1.378 0.00 0.00 +0.272 C ATOM 17 O LIG 1 2.816 -1.619 -1.762 0.00 0.00 -0.280 OA BRANCH 16 18 ATOM 18 C LIG 1 3.909 0.470 -1.483 0.00 0.00 +0.381 C ATOM 19 O LIG 1 4.116 1.144 -2.474 0.00 0.00 -0.241 OA BRANCH 18 20 ATOM 20 O LIG 1 4.635 0.394 -0.349 0.00 0.00 -0.439 OA ATOM 21 C LIG 1 5.803 1.219 -0.314 0.00 0.00 +0.256 C ENDBRANCH 18 20 ENDBRANCH 16 18 ENDBRANCH 4 16 TORSDOF 4 ENDMDL MODEL 2813 REMARK Name = DCSD003131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.623 0.395 1.629 0.00 0.00 +0.013 C ATOM 2 C LIG 1 0.753 -0.940 1.511 0.00 0.00 +0.036 C ATOM 3 BR LIG 1 1.465 -1.981 2.893 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 0.350 -1.718 0.287 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -0.208 -0.805 -0.763 0.00 0.00 +0.105 C ATOM 6 N LIG 1 -0.648 -1.164 -1.939 0.00 0.00 -0.148 NA ATOM 7 N LIG 1 -1.094 0.039 -2.627 0.00 0.00 -0.146 NA ATOM 8 C LIG 1 -0.901 1.052 -1.833 0.00 0.00 +0.124 C ATOM 9 C LIG 1 -0.321 0.635 -0.570 0.00 0.00 +0.046 C ATOM 10 C LIG 1 0.070 1.221 0.564 0.00 0.00 +0.034 C ATOM 11 I LIG 1 -0.088 3.265 0.848 0.00 0.00 -0.042 I ENDROOT TORSDOF 0 ENDMDL MODEL 2814 REMARK Name = DCSD003132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.462 -3.716 0.686 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.428 -2.803 0.474 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -0.720 -1.463 0.209 0.00 0.00 +0.022 A ATOM 4 C LIG 1 0.288 -0.436 -0.023 0.00 0.00 +0.078 A ATOM 5 N LIG 1 1.579 -0.477 -0.185 0.00 0.00 -0.323 N ATOM 6 C LIG 1 2.513 -1.600 -0.319 0.00 0.00 +0.131 C ATOM 7 C LIG 1 2.054 0.860 -0.260 0.00 0.00 +0.081 A ATOM 8 C LIG 1 1.014 1.777 -0.198 0.00 0.00 +0.038 A ATOM 9 C LIG 1 1.207 3.136 -0.256 0.00 0.00 +0.024 A ATOM 10 C LIG 1 2.532 3.525 -0.370 0.00 0.00 +0.099 A ATOM 11 N LIG 1 3.596 2.671 -0.426 0.00 0.00 -0.241 NA ATOM 12 C LIG 1 3.337 1.340 -0.369 0.00 0.00 +0.116 A ATOM 13 C LIG 1 -0.178 0.980 -0.086 0.00 0.00 +0.102 A ATOM 14 N LIG 1 -1.404 1.357 -0.069 0.00 0.00 -0.206 NA ATOM 15 C LIG 1 -2.404 0.410 0.003 0.00 0.00 +0.279 C ATOM 16 O LIG 1 -3.591 0.713 -0.083 0.00 0.00 -0.265 OA ATOM 17 C LIG 1 -2.055 -1.029 0.205 0.00 0.00 +0.059 A ATOM 18 C LIG 1 -3.087 -1.953 0.416 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -2.789 -3.295 0.649 0.00 0.00 +0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 2815 REMARK Name = DCSD003136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.084 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.074 A ATOM 4 CL LIG 1 4.140 -2.378 2.933 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.033 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.123 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.021 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 3.987 -2.197 -0.098 0.00 0.00 -0.178 N ATOM 9 H LIG 1 4.729 -2.623 0.468 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 4.170 -2.254 -1.484 0.00 0.00 +0.246 C ATOM 11 O LIG 1 3.428 -1.812 -2.354 0.00 0.00 -0.273 OA ATOM 12 C LIG 1 5.457 -2.952 -1.847 0.00 0.00 +0.097 C ENDBRANCH 2 8 BRANCH 6 13 ATOM 13 S LIG 1 -0.587 0.234 2.797 0.00 0.00 +0.081 S ATOM 14 CL LIG 1 -1.893 -1.335 2.953 0.00 0.00 +0.060 Cl ATOM 15 O LIG 1 -0.213 0.550 4.163 0.00 0.00 -0.153 OA ATOM 16 O LIG 1 -1.226 1.205 1.928 0.00 0.00 -0.153 OA ENDBRANCH 6 13 TORSDOF 2 ENDMDL MODEL 2816 REMARK Name = DCSD003137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.113 -0.414 1.128 0.00 0.00 +0.100 C ATOM 2 N LIG 1 0.913 -1.233 0.510 0.00 0.00 -0.163 NA ATOM 3 N LIG 1 1.212 -0.911 -0.770 0.00 0.00 -0.139 N ATOM 4 H LIG 1 1.553 -1.748 -1.247 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.222 -0.235 -1.604 0.00 0.00 +0.168 C ATOM 6 C LIG 1 -0.513 0.800 -0.821 0.00 0.00 +0.078 C ATOM 7 C LIG 1 -0.558 0.771 0.514 0.00 0.00 +0.025 C ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 -1.430 -0.304 3.084 0.00 0.00 +0.022 A ATOM 9 C LIG 1 -0.195 -0.670 2.560 0.00 0.00 +0.022 A ATOM 10 C LIG 1 0.750 -1.275 3.380 0.00 0.00 +0.022 A ATOM 11 C LIG 1 0.415 -1.491 4.707 0.00 0.00 +0.099 A ATOM 12 N LIG 1 -0.775 -1.150 5.252 0.00 0.00 -0.242 NA ATOM 13 C LIG 1 -1.669 -0.564 4.424 0.00 0.00 +0.099 A ENDBRANCH 1 9 BRANCH 6 14 ATOM 14 C LIG 1 -1.193 1.891 -1.518 0.00 0.00 +0.339 C ATOM 15 O LIG 1 -1.341 3.010 -1.048 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 -1.610 1.444 -2.731 0.00 0.00 -0.446 OA BRANCH 16 17 ATOM 17 C LIG 1 -2.298 2.404 -3.538 0.00 0.00 +0.209 C ATOM 18 C LIG 1 -2.693 1.755 -4.848 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 6 14 TORSDOF 4 ENDMDL MODEL 2817 REMARK Name = DCSD003140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.043 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.199 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.079 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.148 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.069 A ATOM 6 BR LIG 1 -0.717 0.305 2.836 0.00 0.00 -0.046 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 3.973 -2.190 -0.049 0.00 0.00 -0.286 OA ATOM 9 H LIG 1 4.608 -2.561 0.585 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 4 10 ATOM 10 O LIG 1 1.788 -1.116 4.038 0.00 0.00 -0.475 OA BRANCH 10 11 ATOM 11 C LIG 1 2.870 -0.477 4.713 0.00 0.00 +0.205 C BRANCH 11 12 ATOM 12 C LIG 1 2.379 0.048 6.045 0.00 0.00 +0.044 C ATOM 13 C LIG 1 3.026 1.268 6.634 0.00 0.00 +0.004 C ATOM 14 C LIG 1 1.629 1.347 6.090 0.00 0.00 +0.004 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 4 ENDMDL MODEL 2818 REMARK Name = DCSD003141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.294 -2.392 -0.767 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.122 -3.237 0.334 0.00 0.00 -0.006 A ATOM 3 C LIG 1 2.853 -4.545 0.431 0.00 0.00 +0.037 C ATOM 4 C LIG 1 3.050 -4.950 1.884 0.00 0.00 +0.092 C ATOM 5 C LIG 1 1.781 -4.841 2.705 0.00 0.00 +0.246 C ATOM 6 O LIG 1 1.550 -5.619 3.631 0.00 0.00 -0.273 OA ATOM 7 N LIG 1 0.973 -3.759 2.413 0.00 0.00 -0.179 N ATOM 8 H LIG 1 0.189 -3.567 3.030 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 1.175 -2.907 1.312 0.00 0.00 +0.073 A ATOM 10 C LIG 1 0.404 -1.749 1.190 0.00 0.00 +0.058 A ATOM 11 C LIG 1 0.593 -0.905 0.095 0.00 0.00 +0.197 A ATOM 12 C LIG 1 1.538 -1.224 -0.880 0.00 0.00 +0.042 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 -0.150 0.230 -0.024 0.00 0.00 -0.286 OA ATOM 14 H LIG 1 -0.759 0.313 0.727 0.00 0.00 +0.000 HD ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 2819 REMARK Name = DCSD003142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.063 C ATOM 2 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 3 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 4 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 5 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ATOM 6 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.162 C ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 -0.005 0.877 2.071 0.00 0.00 +0.349 C ATOM 8 O LIG 1 -0.888 1.083 2.891 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 1.126 1.613 1.904 0.00 0.00 -0.445 OA BRANCH 9 10 ATOM 10 C LIG 1 1.273 2.731 2.785 0.00 0.00 +0.209 C ATOM 11 C LIG 1 2.574 3.439 2.472 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 C LIG 1 0.005 -0.041 -0.411 0.00 0.00 +0.349 C ATOM 13 O LIG 1 0.875 -0.500 -1.138 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 -1.045 0.730 -0.801 0.00 0.00 -0.445 OA BRANCH 14 15 ATOM 15 C LIG 1 -1.117 1.016 -2.201 0.00 0.00 +0.209 C ATOM 16 C LIG 1 -2.334 1.876 -2.467 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 6 12 TORSDOF 6 ENDMDL MODEL 2820 REMARK Name = DCSD003143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.058 C ATOM 2 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 3 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 4 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 5 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ATOM 6 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.103 C ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 0.040 0.872 2.093 0.00 0.00 +0.288 C ATOM 8 O LIG 1 0.943 0.938 2.923 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 -0.994 1.776 2.040 0.00 0.00 -0.084 N ATOM 10 H LIG 1 -1.076 2.565 2.674 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -1.711 1.649 1.332 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 C LIG 1 0.009 0.027 -0.416 0.00 0.00 +0.179 C ATOM 13 O LIG 1 -0.923 -0.339 -1.132 0.00 0.00 -0.291 OA ATOM 14 C LIG 1 1.193 0.743 -1.018 0.00 0.00 +0.077 C ENDBRANCH 6 12 TORSDOF 2 ENDMDL MODEL 2821 REMARK Name = DCSD003144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.518 2.066 1.655 0.00 0.00 -0.176 N ATOM 2 H LIG 1 -0.927 2.079 0.723 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.041 0.875 2.098 0.00 0.00 +0.273 C ATOM 4 O LIG 1 0.552 0.661 3.192 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 -0.150 4.576 4.353 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -0.758 5.691 3.774 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -0.837 6.974 4.531 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -1.289 5.606 2.487 0.00 0.00 -0.007 A ATOM 9 C LIG 1 -1.213 4.407 1.779 0.00 0.00 -0.007 A ATOM 10 C LIG 1 -1.788 4.346 0.401 0.00 0.00 +0.032 C ATOM 11 C LIG 1 -0.606 3.292 2.357 0.00 0.00 +0.070 A ATOM 12 C LIG 1 -0.074 3.377 3.644 0.00 0.00 +0.016 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 -0.050 -0.221 1.071 0.00 0.00 +0.101 C ATOM 14 C LIG 1 -1.147 -0.985 1.113 0.00 0.00 +0.058 C ATOM 15 S LIG 1 -1.374 -2.324 0.027 0.00 0.00 -0.106 S ATOM 16 C LIG 1 -2.815 -3.005 0.906 0.00 0.00 +0.075 C ATOM 17 C LIG 1 -3.604 -1.841 1.482 0.00 0.00 +0.075 C ATOM 18 S LIG 1 -2.423 -0.695 2.259 0.00 0.00 -0.106 S BRANCH 13 19 ATOM 19 C LIG 1 1.028 -0.505 0.067 0.00 0.00 +0.179 C ATOM 20 O LIG 1 0.778 -0.455 -1.138 0.00 0.00 -0.291 OA ATOM 21 C LIG 1 2.421 -0.832 0.542 0.00 0.00 +0.077 C ENDBRANCH 13 19 ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 2822 REMARK Name = DCSD003145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.518 2.066 1.655 0.00 0.00 -0.175 N ATOM 2 H LIG 1 -0.916 2.083 0.718 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.041 0.875 2.098 0.00 0.00 +0.273 C ATOM 4 O LIG 1 0.541 0.657 3.197 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 -1.327 5.596 2.464 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -0.817 5.695 3.759 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -0.922 6.982 4.505 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -0.207 4.591 4.355 0.00 0.00 -0.003 A ATOM 9 C LIG 1 -0.109 3.388 3.657 0.00 0.00 +0.016 A ATOM 10 C LIG 1 -0.619 3.288 2.363 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -1.228 4.392 1.766 0.00 0.00 +0.016 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.101 C ATOM 13 C LIG 1 -1.128 -0.985 1.090 0.00 0.00 +0.058 C ATOM 14 S LIG 1 -1.337 -2.318 -0.006 0.00 0.00 -0.106 S ATOM 15 C LIG 1 -2.784 -3.011 0.853 0.00 0.00 +0.075 C ATOM 16 C LIG 1 -3.585 -1.853 1.426 0.00 0.00 +0.075 C ATOM 17 S LIG 1 -2.418 -0.706 2.222 0.00 0.00 -0.106 S BRANCH 12 18 ATOM 18 C LIG 1 1.056 -0.490 0.071 0.00 0.00 +0.179 C ATOM 19 O LIG 1 0.820 -0.434 -1.137 0.00 0.00 -0.291 OA ATOM 20 C LIG 1 2.446 -0.814 0.560 0.00 0.00 +0.077 C ENDBRANCH 12 18 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2823 REMARK Name = DCSD003146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.063 C ATOM 2 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 3 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 4 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 5 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ATOM 6 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.162 C ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 -0.005 0.877 2.071 0.00 0.00 +0.349 C ATOM 8 O LIG 1 -0.888 1.083 2.891 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 1.126 1.613 1.904 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 1.273 2.731 2.785 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 0.005 -0.041 -0.411 0.00 0.00 +0.349 C ATOM 12 O LIG 1 0.875 -0.500 -1.138 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 -1.045 0.730 -0.801 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 -1.117 1.016 -2.201 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 6 11 TORSDOF 4 ENDMDL MODEL 2824 REMARK Name = DCSD003147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.213 1.334 2.476 0.00 0.00 -0.175 N ATOM 2 H LIG 1 -2.026 0.900 2.045 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.041 0.875 2.098 0.00 0.00 +0.273 C ATOM 4 O LIG 1 1.127 1.255 2.524 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -2.840 2.676 3.692 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -1.512 2.347 3.420 0.00 0.00 +0.074 A ATOM 7 C LIG 1 -0.480 3.015 4.077 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -0.774 4.013 5.007 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.102 4.342 5.279 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 -2.466 5.573 6.425 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 -3.135 3.674 4.621 0.00 0.00 +0.013 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.101 C ATOM 13 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.058 C ATOM 14 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 15 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 16 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 17 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S BRANCH 12 18 ATOM 18 C LIG 1 0.009 0.040 -0.413 0.00 0.00 +0.179 C ATOM 19 O LIG 1 -0.924 -0.322 -1.131 0.00 0.00 -0.291 OA ATOM 20 C LIG 1 1.192 0.760 -1.011 0.00 0.00 +0.077 C ENDBRANCH 12 18 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2825 REMARK Name = DCSD003148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.081 C ATOM 2 C LIG 1 -1.187 0.665 0.791 0.00 0.00 +0.177 C ATOM 3 O LIG 1 -2.358 0.364 0.952 0.00 0.00 -0.291 OA ATOM 4 C LIG 1 -0.687 1.996 0.281 0.00 0.00 +0.077 C ATOM 5 C LIG 1 0.853 1.901 0.248 0.00 0.00 +0.077 C ATOM 6 C LIG 1 1.207 0.518 0.741 0.00 0.00 +0.177 C ATOM 7 O LIG 1 2.338 0.076 0.854 0.00 0.00 -0.291 OA ATOM 8 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.056 C ATOM 9 S LIG 1 1.328 -2.417 1.815 0.00 0.00 -0.106 S ATOM 10 C LIG 1 0.464 -3.748 2.707 0.00 0.00 +0.075 C ATOM 11 C LIG 1 -0.917 -3.902 2.092 0.00 0.00 +0.075 C ATOM 12 S LIG 1 -1.621 -2.237 1.876 0.00 0.00 -0.106 S ENDROOT TORSDOF 0 ENDMDL MODEL 2826 REMARK Name = DCSD003149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.021 1.329 -0.860 0.00 0.00 +0.003 A ATOM 2 C LIG 1 0.008 0.023 -0.370 0.00 0.00 +0.004 A ATOM 3 C LIG 1 0.034 -1.054 -1.256 0.00 0.00 +0.003 A ATOM 4 C LIG 1 0.073 -0.826 -2.631 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.086 0.480 -3.121 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.060 1.558 -2.236 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.046 C ATOM 8 C LIG 1 -1.213 -0.325 1.685 0.00 0.00 +0.053 C ATOM 9 S LIG 1 -2.719 -0.192 0.825 0.00 0.00 -0.106 S ATOM 10 C LIG 1 -3.749 -0.775 2.207 0.00 0.00 +0.075 C ATOM 11 C LIG 1 -3.114 -0.291 3.500 0.00 0.00 +0.075 C ATOM 12 S LIG 1 -1.325 -0.610 3.397 0.00 0.00 -0.106 S BRANCH 7 13 ATOM 13 C LIG 1 1.245 -0.333 1.866 0.00 0.00 +0.174 C ATOM 14 O LIG 1 1.461 0.464 2.781 0.00 0.00 -0.291 OA ATOM 15 C LIG 1 2.251 -1.410 1.544 0.00 0.00 +0.077 C ENDBRANCH 7 13 ENDBRANCH 2 7 BRANCH 5 16 ATOM 16 O LIG 1 0.125 0.704 -4.463 0.00 0.00 -0.475 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.497 1.895 -4.941 0.00 0.00 +0.205 C ATOM 18 C LIG 1 -1.001 1.657 -6.349 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 5 16 TORSDOF 4 ENDMDL MODEL 2827 REMARK Name = DCSD003150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.056 C ATOM 2 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 3 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 4 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 5 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ATOM 6 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.081 C ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 -0.001 0.936 2.032 0.00 0.00 +0.177 C ATOM 8 O LIG 1 -0.938 1.116 2.812 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 1.177 1.879 2.039 0.00 0.00 +0.077 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 0.009 0.029 -0.420 0.00 0.00 +0.177 C ATOM 11 O LIG 1 0.931 -0.429 -1.097 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 -1.075 0.848 -1.078 0.00 0.00 +0.077 C ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 2828 REMARK Name = DCSD003151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.081 C ATOM 2 C LIG 1 -1.299 0.551 0.859 0.00 0.00 +0.177 C ATOM 3 O LIG 1 -2.405 0.042 1.030 0.00 0.00 -0.291 OA ATOM 4 C LIG 1 -1.171 1.977 0.370 0.00 0.00 +0.070 C ATOM 5 C LIG 1 0.144 2.607 0.802 0.00 0.00 +0.016 C ATOM 6 C LIG 1 1.332 1.811 0.284 0.00 0.00 +0.070 C ATOM 7 C LIG 1 1.305 0.379 0.769 0.00 0.00 +0.177 C ATOM 8 O LIG 1 2.344 -0.272 0.866 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.056 C ATOM 10 S LIG 1 1.327 -2.424 1.796 0.00 0.00 -0.106 S ATOM 11 C LIG 1 0.469 -3.751 2.698 0.00 0.00 +0.075 C ATOM 12 C LIG 1 -0.921 -3.898 2.101 0.00 0.00 +0.075 C ATOM 13 S LIG 1 -1.620 -2.231 1.894 0.00 0.00 -0.106 S ENDROOT TORSDOF 0 ENDMDL MODEL 2829 REMARK Name = DCSD003152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.155 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.067 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.007 0.027 -0.339 0.00 0.00 +0.108 C ATOM 8 N LIG 1 0.042 0.227 -1.482 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 C LIG 1 -0.002 0.892 2.060 0.00 0.00 +0.352 C ATOM 10 O LIG 1 0.860 1.030 2.916 0.00 0.00 -0.244 OA BRANCH 9 11 ATOM 11 O LIG 1 -1.071 1.712 1.864 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 -1.168 2.828 2.756 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 2830 REMARK Name = DCSD003153 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.081 C ATOM 2 C LIG 1 0.280 0.007 -0.377 0.00 0.00 +0.177 C ATOM 3 O LIG 1 0.503 -0.925 -1.147 0.00 0.00 -0.291 OA ATOM 4 C LIG 1 0.376 1.440 -0.855 0.00 0.00 +0.070 C ATOM 5 C LIG 1 -0.490 2.427 -0.052 0.00 0.00 +0.015 C ATOM 6 C LIG 1 -0.167 3.858 -0.524 0.00 0.00 +0.001 C ATOM 7 C LIG 1 -1.989 2.173 -0.304 0.00 0.00 +0.001 C ATOM 8 C LIG 1 -0.160 2.320 1.447 0.00 0.00 +0.070 C ATOM 9 C LIG 1 -0.279 0.917 2.002 0.00 0.00 +0.177 C ATOM 10 O LIG 1 -0.518 0.734 3.195 0.00 0.00 -0.291 OA ATOM 11 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.056 C ATOM 12 S LIG 1 -0.467 -1.812 3.192 0.00 0.00 -0.106 S ATOM 13 C LIG 1 -0.709 -3.599 2.941 0.00 0.00 +0.075 C ATOM 14 C LIG 1 0.253 -4.052 1.855 0.00 0.00 +0.075 C ATOM 15 S LIG 1 0.172 -2.843 0.497 0.00 0.00 -0.106 S ENDROOT TORSDOF 0 ENDMDL MODEL 2831 REMARK Name = DCSD003154 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.213 1.334 2.476 0.00 0.00 -0.175 N ATOM 2 H LIG 1 -2.026 0.900 2.045 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.041 0.875 2.098 0.00 0.00 +0.273 C ATOM 4 O LIG 1 1.127 1.255 2.524 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -2.103 4.341 5.279 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.775 4.012 5.007 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.480 3.015 4.078 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.512 2.347 3.420 0.00 0.00 +0.074 A ATOM 9 C LIG 1 -2.841 2.676 3.692 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -3.136 3.673 4.621 0.00 0.00 +0.001 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.101 C ATOM 12 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.058 C ATOM 13 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 14 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 15 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 16 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S BRANCH 11 17 ATOM 17 C LIG 1 0.009 0.040 -0.413 0.00 0.00 +0.179 C ATOM 18 O LIG 1 -0.924 -0.322 -1.131 0.00 0.00 -0.291 OA ATOM 19 C LIG 1 1.192 0.760 -1.011 0.00 0.00 +0.077 C ENDBRANCH 11 17 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 2832 REMARK Name = DCSD003155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.213 1.334 2.476 0.00 0.00 -0.174 N ATOM 2 H LIG 1 -2.026 0.900 2.045 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.041 0.875 2.098 0.00 0.00 +0.273 C ATOM 4 O LIG 1 1.127 1.255 2.524 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -0.717 3.997 4.995 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.456 2.995 4.060 0.00 0.00 +0.018 A ATOM 7 C LIG 1 -1.512 2.347 3.420 0.00 0.00 +0.084 A ATOM 8 C LIG 1 -2.829 2.700 3.715 0.00 0.00 +0.073 A ATOM 9 CL LIG 1 -4.168 1.921 2.949 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -3.090 3.702 4.650 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -2.033 4.351 5.290 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.101 C ATOM 13 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.058 C ATOM 14 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 15 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 16 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 17 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S BRANCH 12 18 ATOM 18 C LIG 1 0.009 0.040 -0.413 0.00 0.00 +0.179 C ATOM 19 O LIG 1 -0.924 -0.322 -1.131 0.00 0.00 -0.291 OA ATOM 20 C LIG 1 1.192 0.760 -1.011 0.00 0.00 +0.077 C ENDBRANCH 12 18 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2833 REMARK Name = DCSD003156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.518 2.066 1.655 0.00 0.00 -0.176 N ATOM 2 H LIG 1 -0.916 2.083 0.718 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.041 0.875 2.098 0.00 0.00 +0.273 C ATOM 4 O LIG 1 0.541 0.657 3.197 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -0.797 5.678 3.790 0.00 0.00 -0.000 A ATOM 6 C LIG 1 -1.313 5.598 2.497 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -1.224 4.403 1.783 0.00 0.00 -0.006 A ATOM 8 C LIG 1 -1.786 4.346 0.400 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -0.619 3.288 2.363 0.00 0.00 +0.070 A ATOM 10 C LIG 1 -0.102 3.368 3.656 0.00 0.00 +0.016 A ATOM 11 C LIG 1 -0.191 4.563 4.370 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.101 C ATOM 13 C LIG 1 -1.128 -0.985 1.090 0.00 0.00 +0.058 C ATOM 14 S LIG 1 -1.337 -2.318 -0.006 0.00 0.00 -0.106 S ATOM 15 C LIG 1 -2.784 -3.011 0.853 0.00 0.00 +0.075 C ATOM 16 C LIG 1 -3.585 -1.853 1.426 0.00 0.00 +0.075 C ATOM 17 S LIG 1 -2.418 -0.706 2.222 0.00 0.00 -0.106 S BRANCH 12 18 ATOM 18 C LIG 1 1.056 -0.490 0.071 0.00 0.00 +0.179 C ATOM 19 O LIG 1 0.820 -0.434 -1.137 0.00 0.00 -0.291 OA ATOM 20 C LIG 1 2.446 -0.814 0.560 0.00 0.00 +0.077 C ENDBRANCH 12 18 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 2834 REMARK Name = DCSD003157 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.089 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.057 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.006 -0.040 -0.418 0.00 0.00 +0.200 C ATOM 8 O LIG 1 0.911 -0.501 -1.104 0.00 0.00 -0.286 OA BRANCH 7 10 ATOM 9 C LIG 1 -1.171 0.972 -2.316 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.114 0.756 -0.994 0.00 0.00 +0.042 C BRANCH 9 12 ATOM 11 C LIG 1 -3.462 1.930 -2.339 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -2.239 1.737 -2.981 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -2.027 2.267 -4.253 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -3.038 2.991 -4.885 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -4.262 3.185 -4.243 0.00 0.00 +0.058 A ATOM 16 CL LIG 1 -5.510 4.078 -5.021 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 -4.473 2.654 -2.970 0.00 0.00 +0.011 A ENDBRANCH 9 12 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 1 18 ATOM 18 C LIG 1 -0.003 0.881 2.076 0.00 0.00 +0.200 C ATOM 19 O LIG 1 -0.924 1.064 2.865 0.00 0.00 -0.286 OA BRANCH 18 20 ATOM 20 C LIG 1 1.206 1.751 2.035 0.00 0.00 +0.042 C ATOM 21 C LIG 1 1.328 2.764 2.904 0.00 0.00 +0.003 C BRANCH 21 22 ATOM 22 C LIG 1 2.487 3.671 2.970 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.732 4.407 4.129 0.00 0.00 +0.001 A ATOM 24 C LIG 1 3.830 5.265 4.191 0.00 0.00 +0.011 A ATOM 25 C LIG 1 4.684 5.386 3.095 0.00 0.00 +0.058 A ATOM 26 CL LIG 1 6.039 6.444 3.172 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 4.440 4.649 1.936 0.00 0.00 +0.011 A ATOM 28 C LIG 1 3.341 3.792 1.873 0.00 0.00 +0.001 A ENDBRANCH 21 22 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 6 ENDMDL MODEL 2835 REMARK Name = DCSD003158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.089 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.057 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.006 -0.040 -0.418 0.00 0.00 +0.200 C ATOM 8 O LIG 1 0.911 -0.501 -1.104 0.00 0.00 -0.286 OA BRANCH 7 10 ATOM 9 C LIG 1 -1.171 0.972 -2.316 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.114 0.756 -0.994 0.00 0.00 +0.042 C BRANCH 9 12 ATOM 11 C LIG 1 -3.462 1.930 -2.339 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -2.239 1.737 -2.981 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -2.028 2.267 -4.254 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -3.040 2.990 -4.885 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -4.263 3.183 -4.242 0.00 0.00 +0.035 A ATOM 16 BR LIG 1 -5.635 4.163 -5.097 0.00 0.00 -0.049 Br ATOM 17 C LIG 1 -4.474 2.653 -2.969 0.00 0.00 +0.007 A ENDBRANCH 9 12 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 1 18 ATOM 18 C LIG 1 -0.003 0.881 2.076 0.00 0.00 +0.200 C ATOM 19 O LIG 1 -0.924 1.064 2.865 0.00 0.00 -0.286 OA BRANCH 18 20 ATOM 20 C LIG 1 1.206 1.751 2.035 0.00 0.00 +0.042 C ATOM 21 C LIG 1 1.328 2.764 2.904 0.00 0.00 +0.003 C BRANCH 21 22 ATOM 22 C LIG 1 2.487 3.671 2.970 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.733 4.407 4.129 0.00 0.00 +0.001 A ATOM 24 C LIG 1 3.832 5.264 4.191 0.00 0.00 +0.007 A ATOM 25 C LIG 1 4.685 5.384 3.094 0.00 0.00 +0.035 A ATOM 26 BR LIG 1 6.175 6.545 3.179 0.00 0.00 -0.049 Br ATOM 27 C LIG 1 4.440 4.648 1.935 0.00 0.00 +0.007 A ATOM 28 C LIG 1 3.341 3.791 1.873 0.00 0.00 +0.001 A ENDBRANCH 21 22 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 6 ENDMDL MODEL 2836 REMARK Name = DCSD003159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.089 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.057 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.006 -0.040 -0.418 0.00 0.00 +0.200 C ATOM 8 O LIG 1 0.911 -0.501 -1.104 0.00 0.00 -0.286 OA BRANCH 7 10 ATOM 9 C LIG 1 -1.171 0.972 -2.316 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.114 0.756 -0.994 0.00 0.00 +0.042 C BRANCH 9 12 ATOM 11 C LIG 1 -3.462 1.930 -2.339 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -2.239 1.737 -2.981 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -2.027 2.268 -4.253 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -3.039 2.992 -4.883 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -4.262 3.186 -4.241 0.00 0.00 +0.139 A ATOM 16 C LIG 1 -4.473 2.655 -2.969 0.00 0.00 +0.037 A BRANCH 15 17 ATOM 17 O LIG 1 -5.249 3.893 -4.856 0.00 0.00 -0.471 OA ATOM 18 C LIG 1 -6.474 4.053 -4.143 0.00 0.00 +0.253 C ENDBRANCH 15 17 ENDBRANCH 9 12 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 1 19 ATOM 19 C LIG 1 -0.003 0.881 2.076 0.00 0.00 +0.200 C ATOM 20 O LIG 1 -0.924 1.064 2.865 0.00 0.00 -0.286 OA BRANCH 19 21 ATOM 21 C LIG 1 1.206 1.751 2.035 0.00 0.00 +0.042 C ATOM 22 C LIG 1 1.328 2.764 2.904 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 2.487 3.671 2.970 0.00 0.00 +0.000 A ATOM 24 C LIG 1 2.732 4.408 4.128 0.00 0.00 +0.003 A ATOM 25 C LIG 1 3.830 5.266 4.190 0.00 0.00 +0.037 A ATOM 26 C LIG 1 4.684 5.387 3.094 0.00 0.00 +0.139 A ATOM 27 C LIG 1 4.439 4.649 1.935 0.00 0.00 +0.037 A ATOM 28 C LIG 1 3.341 3.791 1.873 0.00 0.00 +0.003 A BRANCH 26 29 ATOM 29 O LIG 1 5.755 6.224 3.154 0.00 0.00 -0.471 OA ATOM 30 C LIG 1 6.586 6.299 1.997 0.00 0.00 +0.253 C ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 8 ENDMDL MODEL 2837 REMARK Name = DCSD003160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.089 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.057 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.006 -0.040 -0.418 0.00 0.00 +0.200 C ATOM 8 O LIG 1 0.911 -0.501 -1.104 0.00 0.00 -0.286 OA BRANCH 7 10 ATOM 9 C LIG 1 -1.171 0.972 -2.316 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.114 0.756 -0.994 0.00 0.00 +0.042 C BRANCH 9 14 ATOM 11 C LIG 1 -4.261 3.186 -4.242 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -3.038 2.993 -4.884 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -2.026 2.268 -4.253 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -2.239 1.737 -2.981 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -3.462 1.930 -2.339 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -4.473 2.655 -2.970 0.00 0.00 +0.000 A ENDBRANCH 9 14 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 1 17 ATOM 17 C LIG 1 -0.003 0.881 2.076 0.00 0.00 +0.200 C ATOM 18 O LIG 1 -0.924 1.064 2.865 0.00 0.00 -0.286 OA BRANCH 17 19 ATOM 19 C LIG 1 1.206 1.751 2.035 0.00 0.00 +0.042 C ATOM 20 C LIG 1 1.328 2.764 2.904 0.00 0.00 +0.003 C BRANCH 20 21 ATOM 21 C LIG 1 2.487 3.671 2.970 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.731 4.408 4.128 0.00 0.00 +0.000 A ATOM 23 C LIG 1 3.829 5.266 4.191 0.00 0.00 +0.000 A ATOM 24 C LIG 1 4.683 5.387 3.095 0.00 0.00 +0.000 A ATOM 25 C LIG 1 4.439 4.650 1.936 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.341 3.792 1.873 0.00 0.00 +0.000 A ENDBRANCH 20 21 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 6 ENDMDL MODEL 2838 REMARK Name = DCSD003161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.089 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.057 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.006 -0.040 -0.418 0.00 0.00 +0.200 C ATOM 8 O LIG 1 0.911 -0.501 -1.104 0.00 0.00 -0.286 OA BRANCH 7 10 ATOM 9 C LIG 1 -1.171 0.972 -2.316 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.114 0.756 -0.994 0.00 0.00 +0.042 C BRANCH 9 12 ATOM 11 C LIG 1 -3.462 1.930 -2.339 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -2.239 1.737 -2.981 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -2.027 2.268 -4.253 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -3.038 2.993 -4.884 0.00 0.00 -0.004 A ATOM 15 C LIG 1 -4.261 3.186 -4.242 0.00 0.00 -0.022 A ATOM 16 C LIG 1 -5.344 3.959 -4.916 0.00 0.00 +0.031 C ATOM 17 C LIG 1 -4.473 2.655 -2.969 0.00 0.00 -0.004 A ENDBRANCH 9 12 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 1 18 ATOM 18 C LIG 1 -0.003 0.881 2.076 0.00 0.00 +0.200 C ATOM 19 O LIG 1 -0.924 1.064 2.865 0.00 0.00 -0.286 OA BRANCH 18 20 ATOM 20 C LIG 1 1.206 1.751 2.035 0.00 0.00 +0.042 C ATOM 21 C LIG 1 1.328 2.764 2.904 0.00 0.00 +0.003 C BRANCH 21 22 ATOM 22 C LIG 1 2.487 3.671 2.970 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.732 4.408 4.128 0.00 0.00 -0.000 A ATOM 24 C LIG 1 3.830 5.266 4.190 0.00 0.00 -0.004 A ATOM 25 C LIG 1 4.683 5.387 3.094 0.00 0.00 -0.022 A ATOM 26 C LIG 1 5.859 6.303 3.160 0.00 0.00 +0.031 C ATOM 27 C LIG 1 4.439 4.650 1.935 0.00 0.00 -0.004 A ATOM 28 C LIG 1 3.341 3.791 1.873 0.00 0.00 -0.000 A ENDBRANCH 21 22 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 6 ENDMDL MODEL 2839 REMARK Name = DCSD003162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.089 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.057 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.006 -0.040 -0.418 0.00 0.00 +0.200 C ATOM 8 O LIG 1 0.911 -0.501 -1.104 0.00 0.00 -0.286 OA BRANCH 7 10 ATOM 9 C LIG 1 -1.171 0.972 -2.316 0.00 0.00 +0.006 C ATOM 10 C LIG 1 -1.114 0.756 -0.994 0.00 0.00 +0.042 C BRANCH 9 12 ATOM 11 C LIG 1 -3.362 2.367 -2.394 0.00 0.00 +0.044 A ATOM 12 C LIG 1 -2.239 1.737 -2.981 0.00 0.00 +0.041 A ATOM 13 C LIG 1 -2.328 1.977 -4.332 0.00 0.00 +0.180 A ATOM 14 O LIG 1 -3.434 2.714 -4.614 0.00 0.00 -0.447 OA ATOM 15 C LIG 1 -4.058 2.947 -3.429 0.00 0.00 +0.180 A ENDBRANCH 9 12 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 1 16 ATOM 16 C LIG 1 -0.003 0.881 2.076 0.00 0.00 +0.200 C ATOM 17 O LIG 1 -0.924 1.064 2.865 0.00 0.00 -0.286 OA BRANCH 16 18 ATOM 18 C LIG 1 1.206 1.751 2.035 0.00 0.00 +0.042 C ATOM 19 C LIG 1 1.328 2.764 2.904 0.00 0.00 +0.006 C BRANCH 19 20 ATOM 20 C LIG 1 2.487 3.671 2.970 0.00 0.00 +0.041 A ATOM 21 C LIG 1 2.637 4.717 3.850 0.00 0.00 +0.180 A ATOM 22 O LIG 1 3.821 5.350 3.643 0.00 0.00 -0.447 OA ATOM 23 C LIG 1 4.435 4.701 2.618 0.00 0.00 +0.180 A ATOM 24 C LIG 1 3.655 3.660 2.170 0.00 0.00 +0.044 A ENDBRANCH 19 20 ENDBRANCH 16 18 ENDBRANCH 1 16 TORSDOF 6 ENDMDL MODEL 2840 REMARK Name = DCSD003163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.053 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -1.179 0.193 -1.083 0.00 0.00 +0.003 A ATOM 8 C LIG 1 0.008 0.023 -0.370 0.00 0.00 +0.004 A ATOM 9 C LIG 1 1.234 0.082 -1.033 0.00 0.00 +0.003 A ATOM 10 C LIG 1 1.273 0.311 -2.408 0.00 0.00 +0.037 A ATOM 11 C LIG 1 0.086 0.480 -3.121 0.00 0.00 +0.139 A ATOM 12 C LIG 1 -1.140 0.421 -2.459 0.00 0.00 +0.037 A BRANCH 11 13 ATOM 13 O LIG 1 0.125 0.704 -4.463 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 1.412 0.752 -5.077 0.00 0.00 +0.253 C ENDBRANCH 11 13 ENDBRANCH 1 8 BRANCH 1 15 ATOM 15 C LIG 1 -0.010 0.940 2.042 0.00 0.00 +0.174 C ATOM 16 O LIG 1 -0.955 1.096 2.817 0.00 0.00 -0.291 OA ATOM 17 C LIG 1 1.156 1.898 2.062 0.00 0.00 +0.077 C ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 2841 REMARK Name = DCSD003164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.050 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.053 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -1.179 0.192 -1.103 0.00 0.00 +0.003 A ATOM 8 C LIG 1 0.008 0.023 -0.390 0.00 0.00 +0.004 A ATOM 9 C LIG 1 1.234 0.081 -1.052 0.00 0.00 +0.003 A ATOM 10 C LIG 1 1.274 0.307 -2.428 0.00 0.00 +0.037 A ATOM 11 C LIG 1 0.087 0.475 -3.142 0.00 0.00 +0.139 A ATOM 12 C LIG 1 -1.139 0.418 -2.479 0.00 0.00 +0.037 A BRANCH 11 13 ATOM 13 O LIG 1 0.125 0.696 -4.484 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.126 0.859 -5.151 0.00 0.00 +0.253 C ENDBRANCH 11 13 ENDBRANCH 1 8 BRANCH 1 15 ATOM 15 C LIG 1 0.057 0.880 2.084 0.00 0.00 +0.197 C ATOM 16 O LIG 1 1.131 1.246 2.550 0.00 0.00 -0.286 OA BRANCH 15 17 ATOM 17 C LIG 1 -1.238 1.485 2.513 0.00 0.00 +0.042 C ATOM 18 C LIG 1 -1.259 2.480 3.428 0.00 0.00 +0.003 C BRANCH 18 19 ATOM 19 C LIG 1 -2.461 3.133 3.923 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -2.429 3.830 5.131 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -3.580 4.457 5.605 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -4.765 4.388 4.871 0.00 0.00 +0.058 A ATOM 23 CL LIG 1 -6.186 5.162 5.456 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 -4.797 3.692 3.663 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -3.645 3.064 3.189 0.00 0.00 +0.001 A ENDBRANCH 18 19 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 2842 REMARK Name = DCSD003165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.050 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.053 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -1.179 0.192 -1.103 0.00 0.00 +0.003 A ATOM 8 C LIG 1 0.008 0.023 -0.390 0.00 0.00 +0.004 A ATOM 9 C LIG 1 1.234 0.081 -1.052 0.00 0.00 +0.003 A ATOM 10 C LIG 1 1.274 0.307 -2.428 0.00 0.00 +0.037 A ATOM 11 C LIG 1 0.087 0.475 -3.142 0.00 0.00 +0.139 A ATOM 12 C LIG 1 -1.139 0.418 -2.479 0.00 0.00 +0.037 A BRANCH 11 13 ATOM 13 O LIG 1 0.125 0.696 -4.484 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.126 0.859 -5.151 0.00 0.00 +0.253 C ENDBRANCH 11 13 ENDBRANCH 1 8 BRANCH 1 15 ATOM 15 C LIG 1 0.057 0.880 2.084 0.00 0.00 +0.197 C ATOM 16 O LIG 1 1.131 1.246 2.550 0.00 0.00 -0.286 OA BRANCH 15 17 ATOM 17 C LIG 1 -1.238 1.485 2.513 0.00 0.00 +0.042 C ATOM 18 C LIG 1 -1.259 2.480 3.428 0.00 0.00 +0.003 C BRANCH 18 19 ATOM 19 C LIG 1 -2.461 3.133 3.923 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -2.429 3.831 5.130 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -3.581 4.459 5.604 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -4.765 4.389 4.869 0.00 0.00 +0.035 A ATOM 23 BR LIG 1 -6.326 5.240 5.511 0.00 0.00 -0.049 Br ATOM 24 C LIG 1 -4.797 3.692 3.662 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -3.645 3.064 3.188 0.00 0.00 +0.001 A ENDBRANCH 18 19 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 2843 REMARK Name = DCSD003166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.050 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.053 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.008 0.023 -0.390 0.00 0.00 +0.004 A ATOM 8 C LIG 1 1.234 0.081 -1.052 0.00 0.00 +0.003 A ATOM 9 C LIG 1 1.274 0.307 -2.428 0.00 0.00 +0.037 A ATOM 10 C LIG 1 0.087 0.475 -3.142 0.00 0.00 +0.139 A ATOM 11 C LIG 1 -1.139 0.418 -2.479 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -1.179 0.192 -1.103 0.00 0.00 +0.003 A BRANCH 10 13 ATOM 13 O LIG 1 0.125 0.696 -4.484 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.126 0.859 -5.151 0.00 0.00 +0.253 C ENDBRANCH 10 13 ENDBRANCH 1 7 BRANCH 1 15 ATOM 15 C LIG 1 0.057 0.880 2.084 0.00 0.00 +0.197 C ATOM 16 O LIG 1 1.131 1.246 2.550 0.00 0.00 -0.286 OA BRANCH 15 18 ATOM 17 C LIG 1 -1.259 2.480 3.428 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -1.238 1.485 2.513 0.00 0.00 +0.042 C BRANCH 17 20 ATOM 19 C LIG 1 -3.645 3.064 3.189 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -2.461 3.133 3.923 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -2.429 3.829 5.131 0.00 0.00 -0.000 A ATOM 22 C LIG 1 -3.581 4.456 5.606 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -4.765 4.387 4.872 0.00 0.00 -0.022 A ATOM 24 C LIG 1 -5.997 5.058 5.377 0.00 0.00 +0.031 C ATOM 25 C LIG 1 -4.797 3.691 3.663 0.00 0.00 -0.004 A ENDBRANCH 17 20 ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 2844 REMARK Name = DCSD003167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.050 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.053 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -1.178 0.215 -1.080 0.00 0.00 +0.003 A ATOM 8 C LIG 1 0.008 0.038 -0.368 0.00 0.00 +0.004 A ATOM 9 C LIG 1 1.235 0.104 -1.029 0.00 0.00 +0.003 A ATOM 10 C LIG 1 1.275 0.347 -2.402 0.00 0.00 +0.037 A ATOM 11 C LIG 1 0.088 0.524 -3.114 0.00 0.00 +0.139 A ATOM 12 C LIG 1 -1.138 0.458 -2.453 0.00 0.00 +0.037 A BRANCH 11 13 ATOM 13 O LIG 1 0.127 0.761 -4.453 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.123 0.933 -5.119 0.00 0.00 +0.253 C ENDBRANCH 11 13 ENDBRANCH 1 8 BRANCH 1 15 ATOM 15 C LIG 1 0.055 0.864 2.117 0.00 0.00 +0.197 C ATOM 16 O LIG 1 1.124 1.231 2.596 0.00 0.00 -0.286 OA BRANCH 15 17 ATOM 17 C LIG 1 -1.247 1.450 2.548 0.00 0.00 +0.042 C ATOM 18 C LIG 1 -1.268 2.416 3.479 0.00 0.00 +0.006 C BRANCH 18 19 ATOM 19 C LIG 1 -2.494 3.057 3.984 0.00 0.00 +0.041 A ATOM 20 C LIG 1 -2.544 4.048 4.937 0.00 0.00 +0.180 A ATOM 21 O LIG 1 -3.830 4.418 5.174 0.00 0.00 -0.447 OA ATOM 22 C LIG 1 -4.609 3.654 4.364 0.00 0.00 +0.180 A ATOM 23 C LIG 1 -3.835 2.801 3.612 0.00 0.00 +0.044 A ENDBRANCH 18 19 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 2845 REMARK Name = DCSD003168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.050 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.053 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.008 0.023 -0.390 0.00 0.00 +0.004 A ATOM 8 C LIG 1 1.234 0.081 -1.052 0.00 0.00 +0.003 A ATOM 9 C LIG 1 1.274 0.307 -2.428 0.00 0.00 +0.037 A ATOM 10 C LIG 1 0.087 0.475 -3.142 0.00 0.00 +0.139 A ATOM 11 C LIG 1 -1.139 0.418 -2.479 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -1.179 0.192 -1.103 0.00 0.00 +0.003 A BRANCH 10 13 ATOM 13 O LIG 1 0.125 0.696 -4.484 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.126 0.859 -5.151 0.00 0.00 +0.253 C ENDBRANCH 10 13 ENDBRANCH 1 7 BRANCH 1 15 ATOM 15 C LIG 1 0.057 0.880 2.084 0.00 0.00 +0.197 C ATOM 16 O LIG 1 1.131 1.246 2.550 0.00 0.00 -0.286 OA BRANCH 15 18 ATOM 17 C LIG 1 -1.259 2.480 3.428 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -1.238 1.485 2.513 0.00 0.00 +0.042 C BRANCH 17 20 ATOM 19 C LIG 1 -3.645 3.064 3.188 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -2.461 3.133 3.923 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -2.429 3.829 5.131 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -3.582 4.456 5.605 0.00 0.00 +0.037 A ATOM 23 C LIG 1 -4.766 4.387 4.871 0.00 0.00 +0.139 A ATOM 24 C LIG 1 -4.797 3.691 3.663 0.00 0.00 +0.037 A BRANCH 23 25 ATOM 25 O LIG 1 -5.890 4.998 5.334 0.00 0.00 -0.471 OA ATOM 26 C LIG 1 -7.066 4.887 4.533 0.00 0.00 +0.253 C ENDBRANCH 23 25 ENDBRANCH 17 20 ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 6 ENDMDL MODEL 2846 REMARK Name = DCSD003169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.050 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.053 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.008 0.023 -0.390 0.00 0.00 +0.004 A ATOM 8 C LIG 1 1.234 0.081 -1.052 0.00 0.00 +0.003 A ATOM 9 C LIG 1 1.274 0.307 -2.428 0.00 0.00 +0.037 A ATOM 10 C LIG 1 0.087 0.475 -3.142 0.00 0.00 +0.139 A ATOM 11 C LIG 1 -1.139 0.418 -2.479 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -1.179 0.192 -1.103 0.00 0.00 +0.003 A BRANCH 10 13 ATOM 13 O LIG 1 0.125 0.696 -4.484 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.126 0.859 -5.151 0.00 0.00 +0.253 C ENDBRANCH 10 13 ENDBRANCH 1 7 BRANCH 1 15 ATOM 15 C LIG 1 0.057 0.880 2.084 0.00 0.00 +0.197 C ATOM 16 O LIG 1 1.131 1.246 2.550 0.00 0.00 -0.286 OA BRANCH 15 18 ATOM 17 C LIG 1 -1.259 2.480 3.428 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -1.238 1.485 2.513 0.00 0.00 +0.042 C BRANCH 17 22 ATOM 19 C LIG 1 -4.765 4.387 4.872 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -3.581 4.456 5.606 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -2.429 3.829 5.131 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.461 3.133 3.923 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -3.645 3.064 3.189 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.797 3.691 3.664 0.00 0.00 +0.000 A ENDBRANCH 17 22 ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 2847 REMARK Name = DCSD003170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.085 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.056 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.069 0.951 2.002 0.00 0.00 +0.177 C ATOM 8 O LIG 1 -1.035 1.113 2.748 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 1.095 1.910 2.037 0.00 0.00 +0.077 C ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 0.005 -0.065 -0.423 0.00 0.00 +0.199 C ATOM 11 O LIG 1 0.895 -0.562 -1.104 0.00 0.00 -0.286 OA BRANCH 10 15 ATOM 12 C LIG 1 -3.109 2.155 -2.325 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.832 2.124 -2.885 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.815 1.399 -2.264 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -1.075 0.705 -1.082 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -2.352 0.736 -0.522 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -3.369 1.461 -1.143 0.00 0.00 +0.000 A ENDBRANCH 10 15 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 2848 REMARK Name = DCSD003171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.089 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.057 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.010 0.889 2.068 0.00 0.00 +0.200 C ATOM 8 O LIG 1 -0.932 1.073 2.857 0.00 0.00 -0.286 OA BRANCH 7 10 ATOM 9 C LIG 1 1.310 2.782 2.892 0.00 0.00 +0.003 C ATOM 10 C LIG 1 1.196 1.762 2.030 0.00 0.00 +0.042 C BRANCH 9 14 ATOM 11 C LIG 1 4.661 5.411 3.052 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.441 5.800 3.606 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.345 4.940 3.554 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.468 3.690 2.947 0.00 0.00 +0.000 A ATOM 15 C LIG 1 3.687 3.300 2.393 0.00 0.00 +0.000 A ATOM 16 C LIG 1 4.784 4.161 2.445 0.00 0.00 +0.000 A ENDBRANCH 9 14 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 1 17 ATOM 17 C LIG 1 0.005 -0.048 -0.419 0.00 0.00 +0.200 C ATOM 18 O LIG 1 0.899 -0.538 -1.102 0.00 0.00 -0.286 OA BRANCH 17 19 ATOM 19 C LIG 1 -1.074 0.729 -1.072 0.00 0.00 +0.039 A ATOM 20 C LIG 1 -0.813 1.435 -2.246 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -1.830 2.167 -2.860 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.107 2.192 -2.301 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -3.368 1.485 -1.127 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -2.352 0.754 -0.512 0.00 0.00 +0.003 A ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 2849 REMARK Name = DCSD003172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.089 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.057 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.005 -0.048 -0.419 0.00 0.00 +0.200 C ATOM 8 O LIG 1 0.899 -0.538 -1.102 0.00 0.00 -0.286 OA BRANCH 7 12 ATOM 9 C LIG 1 -3.107 2.192 -2.301 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.830 2.167 -2.860 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.813 1.435 -2.246 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -1.074 0.729 -1.072 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -2.352 0.754 -0.512 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -3.368 1.485 -1.127 0.00 0.00 +0.000 A ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 1 15 ATOM 15 C LIG 1 -0.010 0.889 2.068 0.00 0.00 +0.200 C ATOM 16 O LIG 1 -0.932 1.073 2.857 0.00 0.00 -0.286 OA BRANCH 15 17 ATOM 17 C LIG 1 1.196 1.762 2.030 0.00 0.00 +0.042 C ATOM 18 C LIG 1 1.310 2.782 2.892 0.00 0.00 +0.003 C BRANCH 18 19 ATOM 19 C LIG 1 2.468 3.690 2.947 0.00 0.00 +0.000 A ATOM 20 C LIG 1 2.346 4.939 3.555 0.00 0.00 +0.001 A ATOM 21 C LIG 1 3.443 5.799 3.609 0.00 0.00 +0.007 A ATOM 22 C LIG 1 4.662 5.409 3.054 0.00 0.00 +0.035 A ATOM 23 BR LIG 1 6.150 6.573 3.127 0.00 0.00 -0.049 Br ATOM 24 C LIG 1 4.784 4.159 2.446 0.00 0.00 +0.007 A ATOM 25 C LIG 1 3.687 3.300 2.393 0.00 0.00 +0.001 A ENDBRANCH 18 19 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 2850 REMARK Name = DCSD003173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.089 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.057 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.005 -0.048 -0.419 0.00 0.00 +0.200 C ATOM 8 O LIG 1 0.899 -0.538 -1.102 0.00 0.00 -0.286 OA BRANCH 7 12 ATOM 9 C LIG 1 -3.107 2.192 -2.301 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.830 2.167 -2.860 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.813 1.435 -2.246 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -1.074 0.729 -1.072 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -2.352 0.754 -0.512 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -3.368 1.485 -1.127 0.00 0.00 +0.000 A ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 1 15 ATOM 15 C LIG 1 -0.010 0.889 2.068 0.00 0.00 +0.200 C ATOM 16 O LIG 1 -0.932 1.073 2.857 0.00 0.00 -0.286 OA BRANCH 15 17 ATOM 17 C LIG 1 1.196 1.762 2.030 0.00 0.00 +0.042 C ATOM 18 C LIG 1 1.310 2.782 2.892 0.00 0.00 +0.003 C BRANCH 18 19 ATOM 19 C LIG 1 2.468 3.690 2.947 0.00 0.00 +0.000 A ATOM 20 C LIG 1 2.345 4.939 3.555 0.00 0.00 +0.001 A ATOM 21 C LIG 1 3.442 5.800 3.608 0.00 0.00 +0.011 A ATOM 22 C LIG 1 4.661 5.410 3.054 0.00 0.00 +0.058 A ATOM 23 CL LIG 1 6.014 6.471 3.119 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 4.784 4.161 2.446 0.00 0.00 +0.011 A ATOM 25 C LIG 1 3.687 3.300 2.393 0.00 0.00 +0.001 A ENDBRANCH 18 19 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 2851 REMARK Name = DCSD003174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.089 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.057 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.005 -0.048 -0.419 0.00 0.00 +0.200 C ATOM 8 O LIG 1 0.899 -0.538 -1.102 0.00 0.00 -0.286 OA BRANCH 7 12 ATOM 9 C LIG 1 -3.107 2.192 -2.301 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.830 2.167 -2.860 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.813 1.435 -2.246 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -1.074 0.729 -1.072 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -2.352 0.754 -0.512 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -3.368 1.485 -1.127 0.00 0.00 +0.000 A ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 1 15 ATOM 15 C LIG 1 -0.010 0.889 2.068 0.00 0.00 +0.200 C ATOM 16 O LIG 1 -0.932 1.073 2.857 0.00 0.00 -0.286 OA BRANCH 15 17 ATOM 17 C LIG 1 1.196 1.762 2.030 0.00 0.00 +0.042 C ATOM 18 C LIG 1 1.310 2.782 2.892 0.00 0.00 +0.003 C BRANCH 18 19 ATOM 19 C LIG 1 2.468 3.690 2.947 0.00 0.00 +0.000 A ATOM 20 C LIG 1 2.345 4.940 3.554 0.00 0.00 -0.000 A ATOM 21 C LIG 1 3.442 5.800 3.606 0.00 0.00 -0.004 A ATOM 22 C LIG 1 4.661 5.411 3.052 0.00 0.00 -0.022 A ATOM 23 C LIG 1 5.835 6.329 3.110 0.00 0.00 +0.031 C ATOM 24 C LIG 1 4.784 4.161 2.445 0.00 0.00 -0.004 A ATOM 25 C LIG 1 3.687 3.300 2.393 0.00 0.00 -0.000 A ENDBRANCH 18 19 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 2852 REMARK Name = DCSD003175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.089 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.057 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.005 -0.048 -0.419 0.00 0.00 +0.200 C ATOM 8 O LIG 1 0.899 -0.538 -1.102 0.00 0.00 -0.286 OA BRANCH 7 12 ATOM 9 C LIG 1 -3.107 2.192 -2.301 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.830 2.167 -2.860 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.813 1.435 -2.246 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -1.074 0.729 -1.072 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -2.352 0.754 -0.512 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -3.368 1.485 -1.127 0.00 0.00 +0.000 A ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 1 15 ATOM 15 C LIG 1 -0.010 0.889 2.068 0.00 0.00 +0.200 C ATOM 16 O LIG 1 -0.932 1.073 2.857 0.00 0.00 -0.286 OA BRANCH 15 17 ATOM 17 C LIG 1 1.196 1.762 2.030 0.00 0.00 +0.042 C ATOM 18 C LIG 1 1.310 2.782 2.892 0.00 0.00 +0.003 C BRANCH 18 19 ATOM 19 C LIG 1 2.468 3.690 2.947 0.00 0.00 +0.000 A ATOM 20 C LIG 1 2.345 4.940 3.554 0.00 0.00 +0.003 A ATOM 21 C LIG 1 3.442 5.800 3.606 0.00 0.00 +0.037 A ATOM 22 C LIG 1 4.661 5.410 3.052 0.00 0.00 +0.139 A ATOM 23 C LIG 1 4.784 4.160 2.445 0.00 0.00 +0.037 A ATOM 24 C LIG 1 3.687 3.300 2.393 0.00 0.00 +0.003 A BRANCH 22 25 ATOM 25 O LIG 1 5.732 6.250 3.103 0.00 0.00 -0.471 OA ATOM 26 C LIG 1 6.948 5.788 2.516 0.00 0.00 +0.253 C ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 6 ENDMDL MODEL 2853 REMARK Name = DCSD003176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.089 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.057 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.005 -0.048 -0.419 0.00 0.00 +0.200 C ATOM 8 O LIG 1 0.899 -0.538 -1.102 0.00 0.00 -0.286 OA BRANCH 7 12 ATOM 9 C LIG 1 -3.107 2.192 -2.301 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.830 2.167 -2.860 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.813 1.435 -2.246 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -1.074 0.729 -1.072 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -2.352 0.754 -0.512 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -3.368 1.485 -1.127 0.00 0.00 +0.000 A ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 1 15 ATOM 15 C LIG 1 -0.010 0.889 2.068 0.00 0.00 +0.200 C ATOM 16 O LIG 1 -0.932 1.073 2.857 0.00 0.00 -0.286 OA BRANCH 15 17 ATOM 17 C LIG 1 1.196 1.762 2.030 0.00 0.00 +0.045 C ATOM 18 C LIG 1 1.310 2.782 2.892 0.00 0.00 +0.041 C BRANCH 18 19 ATOM 19 C LIG 1 2.468 3.690 2.947 0.00 0.00 +0.146 A ATOM 20 O LIG 1 3.535 3.552 2.117 0.00 0.00 -0.450 OA ATOM 21 C LIG 1 4.408 4.543 2.439 0.00 0.00 +0.180 A ATOM 22 C LIG 1 3.910 5.311 3.465 0.00 0.00 +0.044 A ATOM 23 C LIG 1 2.650 4.757 3.795 0.00 0.00 +0.041 A ENDBRANCH 18 19 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 2854 REMARK Name = DCSD003177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.059 C ATOM 2 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 3 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 4 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 5 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ATOM 6 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.122 C ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 0.009 0.039 -0.413 0.00 0.00 +0.181 C ATOM 8 O LIG 1 0.935 -0.403 -1.094 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 -1.079 0.864 -1.055 0.00 0.00 +0.077 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 -0.037 0.867 2.088 0.00 0.00 +0.345 C ATOM 11 O LIG 1 0.968 1.333 2.608 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 -1.316 1.262 2.325 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.473 2.322 3.275 0.00 0.00 +0.209 C ATOM 14 C LIG 1 -2.946 2.639 3.422 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 6 10 TORSDOF 4 ENDMDL MODEL 2855 REMARK Name = DCSD003178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.106 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.058 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.020 0.882 2.082 0.00 0.00 +0.273 C ATOM 8 O LIG 1 -1.071 1.393 2.455 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 1.270 1.210 2.476 0.00 0.00 -0.175 N ATOM 10 H LIG 1 2.039 0.698 2.050 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 1.658 2.194 3.416 0.00 0.00 +0.074 A ATOM 12 C LIG 1 0.689 2.960 4.065 0.00 0.00 +0.016 A ATOM 13 C LIG 1 1.072 3.930 4.991 0.00 0.00 -0.003 A ATOM 14 C LIG 1 2.424 4.135 5.268 0.00 0.00 -0.022 A ATOM 15 C LIG 1 2.833 5.173 6.258 0.00 0.00 +0.031 C ATOM 16 C LIG 1 3.393 3.370 4.619 0.00 0.00 -0.003 A ATOM 17 C LIG 1 3.010 2.399 3.693 0.00 0.00 +0.016 A ENDBRANCH 9 11 ENDBRANCH 1 7 BRANCH 1 18 ATOM 18 C LIG 1 0.006 -0.029 -0.418 0.00 0.00 +0.201 C ATOM 19 O LIG 1 0.911 -0.486 -1.108 0.00 0.00 -0.286 OA BRANCH 18 21 ATOM 20 C LIG 1 -1.166 0.994 -2.312 0.00 0.00 +0.003 C ATOM 21 C LIG 1 -1.112 0.771 -0.991 0.00 0.00 +0.042 C BRANCH 20 23 ATOM 22 C LIG 1 -3.454 1.960 -2.339 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -2.230 1.765 -2.978 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -2.013 2.300 -4.248 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -3.021 3.030 -4.879 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -4.245 3.224 -4.240 0.00 0.00 +0.035 A ATOM 27 BR LIG 1 -5.611 4.212 -5.095 0.00 0.00 -0.049 Br ATOM 28 C LIG 1 -4.462 2.689 -2.970 0.00 0.00 +0.007 A ENDBRANCH 20 23 ENDBRANCH 18 21 ENDBRANCH 1 18 TORSDOF 5 ENDMDL MODEL 2856 REMARK Name = DCSD003179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.007 0.001 -0.413 0.00 0.00 +0.203 C ATOM 2 O LIG 1 -0.442 -0.825 -1.200 0.00 0.00 -0.286 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.099 -0.270 1.052 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -1.026 -0.517 1.731 0.00 0.00 +0.060 C ATOM 5 S LIG 1 -2.582 -0.531 0.953 0.00 0.00 -0.106 S ATOM 6 C LIG 1 -3.468 -1.247 2.373 0.00 0.00 +0.075 C ATOM 7 C LIG 1 -2.819 -0.720 3.642 0.00 0.00 +0.075 C ATOM 8 S LIG 1 -1.015 -0.844 3.439 0.00 0.00 -0.106 S BRANCH 3 9 ATOM 9 C LIG 1 1.403 -0.219 1.855 0.00 0.00 +0.392 C ATOM 10 O LIG 1 1.712 0.924 2.300 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 2.015 -1.319 1.976 0.00 0.00 -0.240 OA ENDBRANCH 3 9 ENDBRANCH 1 3 BRANCH 1 13 ATOM 12 C LIG 1 0.472 1.657 -2.159 0.00 0.00 +0.003 C ATOM 13 C LIG 1 0.516 1.329 -0.859 0.00 0.00 +0.042 C BRANCH 12 15 ATOM 14 C LIG 1 1.113 4.041 -1.881 0.00 0.00 +0.001 A ATOM 15 C LIG 1 0.956 2.933 -2.714 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.257 3.033 -4.072 0.00 0.00 +0.001 A ATOM 17 C LIG 1 1.715 4.241 -4.598 0.00 0.00 +0.007 A ATOM 18 C LIG 1 1.871 5.349 -3.765 0.00 0.00 +0.035 A ATOM 19 BR LIG 1 2.491 6.987 -4.478 0.00 0.00 -0.049 Br ATOM 20 C LIG 1 1.571 5.249 -2.407 0.00 0.00 +0.007 A ENDBRANCH 12 15 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 2857 REMARK Name = DCSD003180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.007 0.001 -0.413 0.00 0.00 +0.203 C ATOM 2 O LIG 1 -0.442 -0.825 -1.200 0.00 0.00 -0.286 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.099 -0.270 1.052 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -1.026 -0.517 1.731 0.00 0.00 +0.060 C ATOM 5 S LIG 1 -2.582 -0.531 0.953 0.00 0.00 -0.106 S ATOM 6 C LIG 1 -3.468 -1.247 2.373 0.00 0.00 +0.075 C ATOM 7 C LIG 1 -2.819 -0.720 3.642 0.00 0.00 +0.075 C ATOM 8 S LIG 1 -1.015 -0.844 3.439 0.00 0.00 -0.106 S BRANCH 3 9 ATOM 9 C LIG 1 1.403 -0.219 1.855 0.00 0.00 +0.392 C ATOM 10 O LIG 1 1.712 0.924 2.300 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 2.015 -1.319 1.976 0.00 0.00 -0.240 OA ENDBRANCH 3 9 ENDBRANCH 1 3 BRANCH 1 13 ATOM 12 C LIG 1 0.472 1.657 -2.159 0.00 0.00 +0.003 C ATOM 13 C LIG 1 0.516 1.329 -0.859 0.00 0.00 +0.042 C BRANCH 12 17 ATOM 14 C LIG 1 1.875 5.348 -3.766 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.718 4.239 -4.598 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.259 3.031 -4.072 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.956 2.933 -2.714 0.00 0.00 +0.000 A ATOM 18 C LIG 1 1.113 4.041 -1.882 0.00 0.00 +0.000 A ATOM 19 C LIG 1 1.572 5.248 -2.408 0.00 0.00 +0.000 A ENDBRANCH 12 17 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 2858 REMARK Name = DCSD003181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.106 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.058 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 1.270 1.210 2.476 0.00 0.00 -0.175 N ATOM 8 H LIG 1 2.039 0.698 2.050 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.020 0.882 2.082 0.00 0.00 +0.273 C ATOM 10 O LIG 1 -1.071 1.393 2.455 0.00 0.00 -0.268 OA BRANCH 7 14 ATOM 11 C LIG 1 2.425 4.135 5.268 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.073 3.930 4.992 0.00 0.00 +0.001 A ATOM 13 C LIG 1 0.690 2.960 4.066 0.00 0.00 +0.017 A ATOM 14 C LIG 1 1.658 2.194 3.416 0.00 0.00 +0.074 A ATOM 15 C LIG 1 3.010 2.399 3.693 0.00 0.00 +0.017 A ATOM 16 C LIG 1 3.393 3.369 4.619 0.00 0.00 +0.001 A ENDBRANCH 7 14 ENDBRANCH 1 9 BRANCH 1 17 ATOM 17 C LIG 1 0.006 -0.029 -0.418 0.00 0.00 +0.201 C ATOM 18 O LIG 1 0.911 -0.486 -1.108 0.00 0.00 -0.286 OA BRANCH 17 19 ATOM 19 C LIG 1 -1.112 0.771 -0.991 0.00 0.00 +0.042 C ATOM 20 C LIG 1 -1.166 0.994 -2.312 0.00 0.00 +0.003 C BRANCH 20 21 ATOM 21 C LIG 1 -2.230 1.765 -2.978 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.012 2.301 -4.247 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -3.019 3.031 -4.879 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -4.244 3.226 -4.240 0.00 0.00 +0.058 A ATOM 25 CL LIG 1 -5.486 4.126 -5.019 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 -4.462 2.690 -2.971 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -3.455 1.960 -2.340 0.00 0.00 +0.001 A ENDBRANCH 20 21 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 2859 REMARK Name = DCSD003182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.757 -1.100 4.074 0.00 0.00 -0.161 N ATOM 2 H LIG 1 2.647 -0.924 4.549 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.646 -1.330 4.917 0.00 0.00 +0.348 C ATOM 4 O LIG 1 -0.495 -1.556 4.527 0.00 0.00 -0.248 OA ATOM 5 N LIG 1 1.045 -1.260 6.262 0.00 0.00 -0.161 N ATOM 6 H LIG 1 2.028 -1.063 6.433 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.886 -1.041 -0.113 0.00 0.00 -0.001 A ATOM 8 C LIG 1 1.479 -2.195 0.557 0.00 0.00 -0.003 A ATOM 9 C LIG 1 1.436 -2.215 1.951 0.00 0.00 -0.007 A ATOM 10 C LIG 1 1.800 -1.080 2.676 0.00 0.00 +0.067 A ATOM 11 C LIG 1 2.207 0.075 2.006 0.00 0.00 -0.007 A ATOM 12 C LIG 1 2.250 0.094 0.612 0.00 0.00 -0.003 A BRANCH 9 13 ATOM 13 C LIG 1 0.995 -3.466 2.638 0.00 0.00 +0.024 C ATOM 14 C LIG 1 -0.455 -3.846 2.290 0.00 0.00 +0.005 C ATOM 15 C LIG 1 1.933 -4.653 2.352 0.00 0.00 +0.005 C ENDBRANCH 9 13 BRANCH 11 16 ATOM 16 C LIG 1 2.603 1.306 2.755 0.00 0.00 +0.024 C ATOM 17 C LIG 1 4.071 1.695 2.508 0.00 0.00 +0.005 C ATOM 18 C LIG 1 1.683 2.501 2.445 0.00 0.00 +0.005 C ENDBRANCH 11 16 ENDBRANCH 1 10 BRANCH 5 19 ATOM 19 C LIG 1 0.247 -1.430 7.417 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -0.424 -2.635 7.630 0.00 0.00 -0.007 A ATOM 21 C LIG 1 -1.212 -2.802 8.769 0.00 0.00 -0.003 A ATOM 22 C LIG 1 -1.328 -1.765 9.695 0.00 0.00 -0.001 A ATOM 23 C LIG 1 -0.657 -0.561 9.482 0.00 0.00 -0.003 A ATOM 24 C LIG 1 0.130 -0.394 8.343 0.00 0.00 -0.007 A BRANCH 20 25 ATOM 25 C LIG 1 -0.319 -3.764 6.657 0.00 0.00 +0.024 C ATOM 26 C LIG 1 0.321 -5.017 7.281 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -1.678 -4.125 6.030 0.00 0.00 +0.005 C ENDBRANCH 20 25 BRANCH 24 28 ATOM 28 C LIG 1 0.837 0.908 8.143 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -0.140 2.090 8.006 0.00 0.00 +0.005 C ATOM 30 C LIG 1 1.859 1.197 9.257 0.00 0.00 +0.005 C ENDBRANCH 24 28 ENDBRANCH 5 19 TORSDOF 6 ENDMDL MODEL 2860 REMARK Name = DCSD003183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.017 2.157 -1.407 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -0.428 1.232 -2.276 0.00 0.00 +0.002 C ATOM 3 C LIG 1 -0.602 -0.217 -1.875 0.00 0.00 +0.021 C ATOM 4 C LIG 1 -0.219 -0.431 -0.444 0.00 0.00 +0.100 C ATOM 5 N LIG 1 -0.267 -1.543 0.151 0.00 0.00 -0.229 NA ATOM 6 C LIG 1 0.176 -1.232 1.428 0.00 0.00 +0.141 C ATOM 7 N LIG 1 0.487 0.017 1.625 0.00 0.00 -0.229 NA ATOM 8 C LIG 1 0.221 0.529 0.384 0.00 0.00 +0.100 C ATOM 9 C LIG 1 0.350 1.793 -0.042 0.00 0.00 +0.021 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.264 -2.303 2.457 0.00 0.00 +0.086 C BRANCH 10 11 ATOM 11 C LIG 1 -1.040 -2.423 3.234 0.00 0.00 +0.117 C BRANCH 11 12 ATOM 12 N LIG 1 -0.945 -3.461 4.234 0.00 0.00 -0.131 NA ATOM 13 H LIG 1 -0.076 -3.586 4.722 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -1.789 -3.895 4.564 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 6 10 TORSDOF 3 ENDMDL MODEL 2861 REMARK Name = DCSD003184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.058 -0.670 -0.106 0.00 0.00 +0.123 C ATOM 2 C LIG 1 1.208 0.596 -0.173 0.00 0.00 +0.108 C ATOM 3 N LIG 1 -0.131 0.395 0.394 0.00 0.00 -0.245 N ATOM 4 C LIG 1 -0.167 -0.169 1.742 0.00 0.00 +0.097 C ATOM 5 C LIG 1 0.574 -1.500 1.788 0.00 0.00 +0.022 C ATOM 6 C LIG 1 -1.317 0.757 -0.252 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -2.438 0.638 0.239 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 2.001 -1.359 1.256 0.00 0.00 +0.015 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 1.581 -1.654 -1.163 0.00 0.00 +0.366 C ATOM 10 O LIG 1 1.770 -2.870 -0.877 0.00 0.00 -0.246 OA ATOM 11 O LIG 1 1.060 -1.135 -2.188 0.00 0.00 -0.246 OA ENDBRANCH 1 9 BRANCH 6 12 ATOM 12 O LIG 1 -1.102 1.266 -1.506 0.00 0.00 -0.442 OA BRANCH 12 13 ATOM 13 C LIG 1 -2.269 1.661 -2.236 0.00 0.00 +0.138 C ATOM 14 C LIG 1 -3.164 0.436 -2.423 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -1.806 2.200 -3.587 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -2.994 2.748 -1.443 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 3 ENDMDL MODEL 2862 REMARK Name = DCSD003185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.011 -0.619 -1.798 0.00 0.00 +0.001 A ATOM 2 C LIG 1 0.187 -0.817 -0.691 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.397 -2.064 -0.470 0.00 0.00 +0.076 A ATOM 4 CL LIG 1 -1.412 -2.268 0.913 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 -0.151 -3.108 -1.363 0.00 0.00 +0.104 A ATOM 6 N LIG 1 -0.723 -4.358 -1.161 0.00 0.00 -0.173 N ATOM 7 H LIG 1 -1.323 -4.494 -0.352 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.511 -5.419 -2.012 0.00 0.00 +0.443 A ATOM 9 O LIG 1 0.301 -5.222 -3.101 0.00 0.00 -0.371 OA ATOM 10 C LIG 1 0.905 -4.037 -3.383 0.00 0.00 +0.350 A ATOM 11 O LIG 1 1.623 -3.899 -4.366 0.00 0.00 -0.244 OA ATOM 12 O LIG 1 -1.026 -6.521 -1.820 0.00 0.00 -0.221 OA ATOM 13 C LIG 1 0.667 -2.916 -2.464 0.00 0.00 +0.095 A ATOM 14 C LIG 1 1.254 -1.667 -2.688 0.00 0.00 +0.008 A ENDROOT TORSDOF 0 ENDMDL MODEL 2863 REMARK Name = DCSD003186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.606 -2.091 1.380 0.00 0.00 -0.265 NA ATOM 2 C LIG 1 0.121 -0.819 1.535 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.432 0.273 0.606 0.00 0.00 +0.065 C ATOM 4 C LIG 1 0.380 1.545 0.735 0.00 0.00 +0.279 C ATOM 5 O LIG 1 0.696 1.976 1.842 0.00 0.00 -0.265 OA ATOM 6 N LIG 1 0.693 2.207 -0.427 0.00 0.00 -0.193 NA ATOM 7 C LIG 1 0.486 1.654 -1.579 0.00 0.00 +0.144 C ATOM 8 N LIG 1 -0.038 0.409 -1.811 0.00 0.00 -0.235 NA ATOM 9 C LIG 1 -0.469 -0.262 -0.796 0.00 0.00 +0.064 C ATOM 10 C LIG 1 -1.089 -1.619 -0.996 0.00 0.00 +0.063 C ATOM 11 C LIG 1 -0.487 -2.600 0.005 0.00 0.00 +0.079 C ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -0.105 -3.083 2.333 0.00 0.00 +0.099 C BRANCH 12 16 ATOM 13 C LIG 1 -2.994 -6.156 3.122 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -2.079 -6.309 2.080 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -1.140 -5.310 1.824 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -1.116 -4.158 2.610 0.00 0.00 -0.006 A ATOM 17 C LIG 1 -2.030 -4.005 3.651 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -2.970 -5.004 3.907 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 1 12 BRANCH 7 19 ATOM 19 C LIG 1 0.850 2.410 -2.827 0.00 0.00 +0.098 C BRANCH 19 20 ATOM 20 C LIG 1 2.269 2.114 -3.279 0.00 0.00 +0.150 C BRANCH 20 21 ATOM 21 O LIG 1 3.189 2.519 -2.274 0.00 0.00 -0.351 OA ATOM 22 C LIG 1 4.533 2.274 -2.667 0.00 0.00 +0.174 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 7 19 TORSDOF 5 ENDMDL MODEL 2864 REMARK Name = DCSD003187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.095 A ATOM 3 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.084 A ATOM 5 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.053 A ATOM 6 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 -0.017 A ATOM 7 C LIG 1 0.237 4.484 -0.977 0.00 0.00 +0.031 C ATOM 8 C LIG 1 0.130 2.098 -0.453 0.00 0.00 -0.004 A ATOM 9 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 11 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.208 A ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -6.106 2.792 -1.437 0.00 0.00 +0.038 A ATOM 13 C LIG 1 -6.961 2.943 -0.358 0.00 0.00 +0.100 A ATOM 14 N LIG 1 -8.299 2.758 -0.420 0.00 0.00 -0.242 NA ATOM 15 C LIG 1 -8.800 2.404 -1.625 0.00 0.00 +0.099 A ATOM 16 C LIG 1 -8.031 2.228 -2.764 0.00 0.00 +0.021 A ATOM 17 C LIG 1 -6.659 2.427 -2.659 0.00 0.00 +0.005 A ENDBRANCH 2 12 BRANCH 1 18 ATOM 18 C LIG 1 -4.862 5.390 -1.855 0.00 0.00 +0.105 C ATOM 19 N LIG 1 -5.487 6.323 -2.147 0.00 0.00 -0.191 NA ENDBRANCH 1 18 BRANCH 11 20 ATOM 20 O LIG 1 -2.125 5.542 -1.522 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 -2.796 6.200 -1.757 0.00 0.00 +0.000 HD ENDBRANCH 11 20 TORSDOF 3 ENDMDL MODEL 2865 REMARK Name = DCSD003188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.189 1.446 -1.601 0.00 0.00 +0.080 A ATOM 2 S LIG 1 3.863 1.300 -1.844 0.00 0.00 -0.046 S ATOM 3 C LIG 1 3.998 0.625 -0.266 0.00 0.00 +0.200 A ATOM 4 N LIG 1 2.881 0.508 0.421 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 1.265 1.986 -2.569 0.00 0.00 +0.180 C ATOM 6 O LIG 1 1.582 2.411 -3.678 0.00 0.00 -0.291 OA ATOM 7 C LIG 1 -0.203 1.928 -2.140 0.00 0.00 +0.070 C ATOM 8 C LIG 1 -0.384 2.044 -0.619 0.00 0.00 +0.014 C ATOM 9 C LIG 1 0.438 0.994 0.147 0.00 0.00 +0.047 C ATOM 10 C LIG 1 1.841 0.984 -0.348 0.00 0.00 +0.070 A ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 5.222 0.252 0.192 0.00 0.00 -0.100 N ATOM 12 H LIG 1 6.073 0.405 -0.359 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 5.354 -0.110 1.143 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 2866 REMARK Name = DCSD003189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.827 -0.793 0.820 0.00 0.00 +0.001 A ATOM 2 C LIG 1 0.478 -0.856 0.467 0.00 0.00 +0.010 A ATOM 3 C LIG 1 -0.257 -2.016 0.712 0.00 0.00 +0.069 A ATOM 4 BR LIG 1 -2.088 -2.042 0.211 0.00 0.00 -0.046 Br ATOM 5 C LIG 1 0.355 -3.112 1.321 0.00 0.00 +0.147 A ATOM 6 O LIG 1 -0.427 -4.219 1.534 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 0.059 -5.037 2.601 0.00 0.00 +0.214 C ATOM 8 C LIG 1 1.492 -5.473 2.359 0.00 0.00 +0.117 C ATOM 9 C LIG 1 2.364 -4.253 2.223 0.00 0.00 +0.180 C ATOM 10 O LIG 1 3.555 -4.259 2.507 0.00 0.00 -0.291 OA ATOM 11 C LIG 1 1.712 -3.054 1.654 0.00 0.00 +0.069 A ATOM 12 C LIG 1 2.450 -1.893 1.411 0.00 0.00 +0.006 A ENDROOT TORSDOF 0 ENDMDL MODEL 2867 REMARK Name = DCSD003190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.332 -1.246 2.163 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -0.918 -1.331 2.161 0.00 0.00 +0.188 A ATOM 4 C LIG 1 -0.953 -2.341 3.123 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -2.177 -2.804 3.604 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -3.367 -2.256 3.125 0.00 0.00 +0.035 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -1.345 1.608 1.070 0.00 0.00 +0.004 C ATOM 9 C LIG 1 -1.391 -0.180 -0.657 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -3.538 0.743 0.278 0.00 0.00 +0.004 C ENDBRANCH 2 7 BRANCH 4 11 ATOM 11 C LIG 1 0.310 -2.940 3.649 0.00 0.00 +0.022 C ATOM 12 C LIG 1 1.224 -3.623 2.579 0.00 0.00 +0.004 C ATOM 13 C LIG 1 1.205 -1.860 4.331 0.00 0.00 +0.004 C ATOM 14 C LIG 1 0.012 -4.044 4.709 0.00 0.00 +0.004 C ENDBRANCH 4 11 BRANCH 3 15 ATOM 15 O LIG 1 0.280 -0.879 1.690 0.00 0.00 -0.287 OA ATOM 16 H LIG 1 0.137 -0.182 1.032 0.00 0.00 +0.000 HD ENDBRANCH 3 15 BRANCH 6 17 ATOM 17 C LIG 1 -4.644 -2.739 3.627 0.00 0.00 +0.184 C ATOM 18 O LIG 1 -5.709 -2.242 3.209 0.00 0.00 -0.290 OA BRANCH 17 19 ATOM 19 C LIG 1 -4.659 -3.847 4.681 0.00 0.00 +0.136 C ATOM 20 BR LIG 1 -6.479 -4.369 5.121 0.00 0.00 -0.072 Br ENDBRANCH 17 19 ENDBRANCH 6 17 TORSDOF 5 ENDMDL MODEL 2868 REMARK Name = DCSD003191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.436 -0.987 -0.135 0.00 0.00 +0.002 A ATOM 2 C LIG 1 0.943 -1.352 -1.399 0.00 0.00 +0.012 A ATOM 3 C LIG 1 1.512 -2.610 -1.610 0.00 0.00 +0.062 A ATOM 4 CL LIG 1 2.122 -3.035 -3.155 0.00 0.00 -0.082 Cl ATOM 5 C LIG 1 1.549 -3.463 -0.529 0.00 0.00 +0.070 A ATOM 6 C LIG 1 2.064 -4.824 -0.403 0.00 0.00 +0.253 C ATOM 7 O LIG 1 2.586 -5.534 -1.229 0.00 0.00 -0.282 OA ATOM 8 C LIG 1 1.823 -5.244 1.044 0.00 0.00 +0.308 C ATOM 9 O LIG 1 2.137 -6.329 1.482 0.00 0.00 -0.265 OA ATOM 10 N LIG 1 1.213 -4.154 1.638 0.00 0.00 -0.173 N ATOM 11 H LIG 1 0.917 -4.101 2.605 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 1.051 -3.112 0.722 0.00 0.00 +0.078 A ATOM 13 C LIG 1 0.487 -1.873 0.947 0.00 0.00 +0.017 A ENDROOT TORSDOF 0 ENDMDL MODEL 2869 REMARK Name = DCSD003192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.686 0.476 0.807 0.00 0.00 +0.080 C ATOM 2 C LIG 1 1.121 1.405 -0.147 0.00 0.00 +0.308 C ATOM 3 C LIG 1 -0.072 1.211 -0.733 0.00 0.00 +0.159 C ATOM 4 N LIG 1 -0.836 0.113 -0.322 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -0.527 -0.633 0.889 0.00 0.00 +0.171 C ATOM 6 N LIG 1 -1.009 -1.982 0.520 0.00 0.00 -0.128 NA ATOM 7 N LIG 1 -1.673 -1.907 -0.567 0.00 0.00 -0.125 NA ATOM 8 C LIG 1 -1.502 -0.644 -1.090 0.00 0.00 +0.207 C ATOM 9 C LIG 1 0.922 -0.533 1.274 0.00 0.00 +0.046 C ENDROOT BRANCH 2 10 ATOM 10 N LIG 1 1.891 2.494 -0.633 0.00 0.00 +0.083 N ATOM 11 O LIG 1 1.270 3.520 -0.950 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 3.118 2.326 -0.699 0.00 0.00 -0.576 OA ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 2870 REMARK Name = DCSD003193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.383 -2.003 -0.340 0.00 0.00 +0.069 C ATOM 2 C LIG 1 1.649 -1.597 -0.119 0.00 0.00 +0.012 C ATOM 3 C LIG 1 2.039 -0.176 0.197 0.00 0.00 +0.022 C ATOM 4 C LIG 1 0.835 0.715 0.231 0.00 0.00 +0.106 C ATOM 5 N LIG 1 0.820 1.996 0.475 0.00 0.00 -0.147 NA ATOM 6 N LIG 1 -0.565 2.437 0.403 0.00 0.00 -0.130 NA ATOM 7 C LIG 1 -1.341 1.408 0.117 0.00 0.00 +0.192 C ATOM 8 C LIG 1 -0.504 0.217 -0.016 0.00 0.00 +0.057 C ATOM 9 C LIG 1 -0.726 -1.067 -0.287 0.00 0.00 +0.015 C ENDROOT BRANCH 7 10 ATOM 10 N LIG 1 -2.697 1.438 -0.030 0.00 0.00 -0.105 N ATOM 11 H LIG 1 -3.170 2.308 0.083 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -3.172 0.589 -0.247 0.00 0.00 +0.000 HD ENDBRANCH 7 10 BRANCH 1 13 ATOM 13 C LIG 1 0.109 -3.369 -0.632 0.00 0.00 +0.100 C ATOM 14 N LIG 1 -0.115 -4.482 -0.870 0.00 0.00 -0.191 NA ENDBRANCH 1 13 TORSDOF 2 ENDMDL MODEL 2871 REMARK Name = DCSD003194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.607 0.146 -1.386 0.00 0.00 +0.003 A ATOM 2 C LIG 1 6.016 -1.011 -0.879 0.00 0.00 +0.006 A ATOM 3 C LIG 1 6.803 -2.124 -0.584 0.00 0.00 +0.003 A ATOM 4 C LIG 1 8.181 -2.080 -0.795 0.00 0.00 +0.037 A ATOM 5 C LIG 1 8.772 -0.922 -1.301 0.00 0.00 +0.145 A ATOM 6 C LIG 1 7.985 0.191 -1.596 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.561 -1.058 -0.657 0.00 0.00 +0.077 A ATOM 8 C LIG 1 3.980 -1.328 0.693 0.00 0.00 +0.282 A ATOM 9 O LIG 1 4.682 -1.486 1.688 0.00 0.00 -0.265 OA ATOM 10 N LIG 1 2.598 -1.366 0.712 0.00 0.00 -0.193 N ATOM 11 H LIG 1 2.127 -1.556 1.592 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 1.834 -1.157 -0.415 0.00 0.00 +0.143 A ATOM 13 N LIG 1 2.326 -0.915 -1.589 0.00 0.00 -0.229 NA ATOM 14 C LIG 1 0.348 -1.222 -0.215 0.00 0.00 +0.074 C ATOM 15 C LIG 1 3.696 -0.878 -1.671 0.00 0.00 +0.105 A ENDBRANCH 2 7 BRANCH 5 16 ATOM 16 O LIG 1 10.117 -0.879 -1.506 0.00 0.00 -0.453 OA BRANCH 16 17 ATOM 17 C LIG 1 10.937 -1.378 -0.509 0.00 0.00 +0.148 A ATOM 18 C LIG 1 10.697 -1.052 0.821 0.00 0.00 +0.061 A ATOM 19 C LIG 1 11.546 -1.577 1.782 0.00 0.00 +0.139 A ATOM 20 N LIG 1 12.593 -2.386 1.505 0.00 0.00 -0.239 NA ATOM 21 C LIG 1 12.796 -2.681 0.202 0.00 0.00 +0.102 A ATOM 22 C LIG 1 12.005 -2.208 -0.833 0.00 0.00 +0.058 A BRANCH 19 23 ATOM 23 C LIG 1 11.343 -1.269 3.187 0.00 0.00 +0.283 C ATOM 24 O LIG 1 10.393 -0.549 3.546 0.00 0.00 -0.267 OA ATOM 25 N LIG 1 12.241 -1.836 4.100 0.00 0.00 -0.199 N ATOM 26 H LIG 1 12.960 -2.467 3.761 0.00 0.00 +0.000 HD ATOM 27 C LIG 1 12.157 -1.643 5.530 0.00 0.00 +0.139 C ENDBRANCH 19 23 ENDBRANCH 16 17 ENDBRANCH 5 16 TORSDOF 4 ENDMDL MODEL 2872 REMARK Name = DCSD003195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.806 0.436 -0.241 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.951 -0.191 -0.740 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -3.471 -1.233 0.000 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -4.639 -2.075 -0.253 0.00 0.00 +0.255 C ATOM 5 O LIG 1 -5.364 -1.965 -1.225 0.00 0.00 -0.270 OA ATOM 6 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.218 N ATOM 7 C LIG 1 -3.680 -2.763 1.714 0.00 0.00 +0.255 C ATOM 8 O LIG 1 -3.423 -3.353 2.747 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -2.891 -1.649 1.190 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -1.760 -1.046 1.701 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -1.216 0.013 0.967 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 -5.299 -5.308 0.343 0.00 0.00 +0.256 C BRANCH 13 14 ATOM 14 O LIG 1 -5.003 -5.151 -1.048 0.00 0.00 -0.329 OA BRANCH 14 15 ATOM 15 C LIG 1 -6.165 -5.128 -1.865 0.00 0.00 +0.145 C ATOM 16 C LIG 1 -5.748 -4.959 -3.311 0.00 0.00 +0.035 C ENDBRANCH 14 15 ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 O LIG 1 -4.158 -5.773 1.078 0.00 0.00 -0.329 OA BRANCH 17 18 ATOM 18 C LIG 1 -3.950 -7.171 0.925 0.00 0.00 +0.145 C ATOM 19 C LIG 1 -2.734 -7.580 1.727 0.00 0.00 +0.035 C ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 6 ENDMDL MODEL 2873 REMARK Name = DCSD003196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.116 -0.223 -0.653 0.00 0.00 -0.272 N ATOM 2 C LIG 1 0.051 -0.837 0.268 0.00 0.00 +0.281 C ATOM 3 O LIG 1 -0.202 -1.904 0.813 0.00 0.00 -0.265 OA ATOM 4 C LIG 1 1.356 -0.082 0.400 0.00 0.00 +0.145 C ATOM 5 C LIG 1 1.198 1.361 0.044 0.00 0.00 +0.025 C ATOM 6 C LIG 1 0.135 1.882 -0.575 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.988 1.020 -0.976 0.00 0.00 +0.083 C ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 -3.462 -0.342 -1.324 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -2.240 -0.977 -1.102 0.00 0.00 +0.067 A ATOM 10 C LIG 1 -2.117 -2.349 -1.319 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -3.217 -3.087 -1.758 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.439 -2.452 -1.980 0.00 0.00 +0.196 A ATOM 13 C LIG 1 -4.562 -1.080 -1.762 0.00 0.00 +0.043 A BRANCH 12 14 ATOM 14 O LIG 1 -5.512 -3.172 -2.408 0.00 0.00 -0.287 OA ATOM 15 H LIG 1 -6.284 -2.594 -2.515 0.00 0.00 +0.000 HD ENDBRANCH 12 14 ENDBRANCH 1 9 BRANCH 4 16 ATOM 16 N LIG 1 1.807 -0.240 1.782 0.00 0.00 -0.123 NA ATOM 17 H LIG 1 1.606 -1.100 2.244 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 2.464 0.419 2.138 0.00 0.00 +0.000 HD ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2874 REMARK Name = DCSD003197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.114 -0.395 -2.648 0.00 0.00 -0.267 NA ATOM 2 C LIG 1 -2.742 -1.632 -2.161 0.00 0.00 +0.094 C ATOM 3 C LIG 1 -2.951 -1.575 -0.648 0.00 0.00 +0.114 C ATOM 4 N LIG 1 -1.705 -1.262 0.046 0.00 0.00 -0.243 N ATOM 5 C LIG 1 -0.983 -0.097 -0.470 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -1.336 -1.967 1.194 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -1.940 -2.945 1.631 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.817 -0.181 -1.988 0.00 0.00 +0.094 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -1.950 -0.439 -4.100 0.00 0.00 +0.120 C BRANCH 9 10 ATOM 10 C LIG 1 -3.275 -0.126 -4.772 0.00 0.00 +0.223 C BRANCH 10 11 ATOM 11 O LIG 1 -3.102 -0.136 -6.183 0.00 0.00 -0.474 OA BRANCH 11 15 ATOM 12 C LIG 1 -5.598 2.369 -8.376 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -4.214 2.536 -8.445 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -3.373 1.699 -7.713 0.00 0.00 +0.045 A ATOM 15 C LIG 1 -3.915 0.695 -6.910 0.00 0.00 +0.137 A ATOM 16 C LIG 1 -5.298 0.528 -6.840 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -6.139 1.365 -7.573 0.00 0.00 +0.003 A BRANCH 14 18 ATOM 18 C LIG 1 -1.895 1.892 -7.799 0.00 0.00 +0.212 C BRANCH 18 19 ATOM 19 O LIG 1 -1.431 2.516 -6.609 0.00 0.00 -0.215 OA ATOM 20 H LIG 1 -0.471 2.623 -6.705 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 6 21 ATOM 21 O LIG 1 -0.218 -1.449 1.794 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 0.226 -2.115 2.982 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -0.887 -2.042 4.026 0.00 0.00 +0.044 C ATOM 24 C LIG 1 1.475 -1.388 3.477 0.00 0.00 +0.044 C ATOM 25 C LIG 1 0.552 -3.567 2.633 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 8 ENDMDL MODEL 2875 REMARK Name = DCSD003198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.561 -1.058 -0.657 0.00 0.00 +0.077 A ATOM 2 C LIG 1 3.980 -1.328 0.693 0.00 0.00 +0.282 A ATOM 3 O LIG 1 4.682 -1.486 1.688 0.00 0.00 -0.265 OA ATOM 4 N LIG 1 2.598 -1.366 0.712 0.00 0.00 -0.193 N ATOM 5 H LIG 1 2.127 -1.556 1.592 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.834 -1.157 -0.415 0.00 0.00 +0.143 A ATOM 7 N LIG 1 2.326 -0.915 -1.589 0.00 0.00 -0.229 NA ATOM 8 C LIG 1 0.348 -1.222 -0.215 0.00 0.00 +0.074 C ATOM 9 C LIG 1 3.696 -0.878 -1.671 0.00 0.00 +0.105 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 6.607 0.146 -1.386 0.00 0.00 +0.003 A ATOM 11 C LIG 1 6.016 -1.011 -0.879 0.00 0.00 +0.006 A ATOM 12 C LIG 1 6.803 -2.124 -0.584 0.00 0.00 +0.003 A ATOM 13 C LIG 1 8.181 -2.080 -0.795 0.00 0.00 +0.037 A ATOM 14 C LIG 1 8.772 -0.922 -1.301 0.00 0.00 +0.139 A ATOM 15 C LIG 1 7.985 0.191 -1.596 0.00 0.00 +0.037 A BRANCH 14 16 ATOM 16 O LIG 1 10.117 -0.879 -1.506 0.00 0.00 -0.471 OA ATOM 17 C LIG 1 10.861 -2.052 -1.183 0.00 0.00 +0.253 C ENDBRANCH 14 16 ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 2876 REMARK Name = DCSD003199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.658 0.514 0.775 0.00 0.00 +0.023 C ATOM 2 C LIG 1 1.101 1.474 -0.188 0.00 0.00 +0.107 C ATOM 3 C LIG 1 -0.103 1.196 -0.739 0.00 0.00 +0.101 C ATOM 4 N LIG 1 -0.835 0.081 -0.326 0.00 0.00 -0.269 N ATOM 5 C LIG 1 -0.518 -0.646 0.887 0.00 0.00 +0.171 C ATOM 6 N LIG 1 -0.974 -2.006 0.530 0.00 0.00 -0.128 NA ATOM 7 N LIG 1 -1.639 -1.953 -0.557 0.00 0.00 -0.125 NA ATOM 8 C LIG 1 -1.490 -0.691 -1.089 0.00 0.00 +0.207 C ATOM 9 C LIG 1 0.926 -0.510 1.255 0.00 0.00 +0.041 C ENDROOT BRANCH 2 10 ATOM 10 N LIG 1 1.873 2.542 -0.548 0.00 0.00 -0.127 N ATOM 11 H LIG 1 1.504 3.197 -1.201 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.780 2.629 -0.147 0.00 0.00 +0.000 HD ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 2877 REMARK Name = DCSD003200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.291 0.079 -5.424 0.00 0.00 +0.190 A ATOM 2 N LIG 1 5.660 0.106 -5.497 0.00 0.00 -0.206 NA ATOM 3 C LIG 1 6.013 0.541 -4.309 0.00 0.00 +0.206 A ATOM 4 O LIG 1 4.987 0.806 -3.455 0.00 0.00 -0.442 OA ATOM 5 C LIG 1 7.366 0.781 -3.785 0.00 0.00 +0.095 C ATOM 6 C LIG 1 3.878 0.504 -4.186 0.00 0.00 +0.160 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 3.462 -0.338 -6.512 0.00 0.00 +0.362 C ATOM 8 O LIG 1 2.210 -0.379 -6.495 0.00 0.00 -0.243 OA BRANCH 7 9 ATOM 9 O LIG 1 4.191 -0.703 -7.622 0.00 0.00 -0.440 OA ATOM 10 C LIG 1 3.472 -1.140 -8.780 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 6 11 ATOM 11 C LIG 1 2.542 0.694 -3.513 0.00 0.00 +0.176 C BRANCH 11 12 ATOM 12 C LIG 1 1.821 1.937 -3.978 0.00 0.00 +0.325 C ATOM 13 O LIG 1 2.226 2.716 -4.829 0.00 0.00 -0.250 OA BRANCH 12 14 ATOM 14 O LIG 1 0.643 2.043 -3.292 0.00 0.00 -0.444 OA ATOM 15 C LIG 1 -0.162 3.179 -3.624 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 6 11 TORSDOF 5 ENDMDL MODEL 2878 REMARK Name = DCSD003201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.759 -4.249 4.137 0.00 0.00 +0.008 C ATOM 2 C LIG 1 -1.663 -3.775 3.094 0.00 0.00 +0.035 C ATOM 3 BR LIG 1 -3.421 -4.402 3.125 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 -1.226 -2.930 2.139 0.00 0.00 +0.011 C ATOM 5 C LIG 1 0.201 -2.500 2.112 0.00 0.00 +0.056 C ATOM 6 C LIG 1 0.523 -1.071 1.836 0.00 0.00 +0.170 C ATOM 7 N LIG 1 1.231 -0.508 2.765 0.00 0.00 -0.130 NA ATOM 8 N LIG 1 1.380 -1.447 3.839 0.00 0.00 -0.146 NA ATOM 9 C LIG 1 0.731 -2.521 3.519 0.00 0.00 +0.106 C ATOM 10 C LIG 1 0.424 -3.665 4.388 0.00 0.00 +0.021 C ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 0.106 -0.381 0.521 0.00 0.00 -0.298 N ATOM 12 C LIG 1 -1.211 0.253 0.338 0.00 0.00 +0.043 C ATOM 13 C LIG 1 -1.371 1.438 1.274 0.00 0.00 +0.050 C ATOM 14 C LIG 1 -1.095 0.664 -1.109 0.00 0.00 +0.014 C ATOM 15 C LIG 1 0.088 0.334 -1.647 0.00 0.00 +0.014 C ATOM 16 C LIG 1 0.797 -0.331 -0.551 0.00 0.00 +0.043 C ATOM 17 C LIG 1 2.164 -0.905 -0.662 0.00 0.00 +0.050 C ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 2879 REMARK Name = DCSD003202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.691 -1.658 -1.229 0.00 0.00 +0.069 C ATOM 2 C LIG 1 0.544 -1.921 -0.751 0.00 0.00 +0.012 C ATOM 3 C LIG 1 1.333 -0.989 0.141 0.00 0.00 +0.019 C ATOM 4 C LIG 1 0.534 0.241 0.396 0.00 0.00 +0.080 A ATOM 5 N LIG 1 0.895 1.247 1.113 0.00 0.00 -0.246 N ATOM 6 N LIG 1 -0.143 2.306 1.157 0.00 0.00 -0.167 NA ATOM 7 C LIG 1 -1.085 1.793 0.412 0.00 0.00 +0.122 A ATOM 8 C LIG 1 -0.779 0.484 -0.132 0.00 0.00 +0.039 A ATOM 9 C LIG 1 -1.376 -0.414 -0.909 0.00 0.00 +0.013 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.352 -2.602 -2.064 0.00 0.00 +0.100 C ATOM 11 N LIG 1 -1.892 -3.371 -2.744 0.00 0.00 -0.191 NA ENDBRANCH 1 10 BRANCH 5 12 ATOM 12 C LIG 1 2.120 1.512 1.867 0.00 0.00 +0.154 C BRANCH 12 13 ATOM 13 C LIG 1 1.777 1.662 3.319 0.00 0.00 +0.002 A ATOM 14 C LIG 1 1.776 0.544 4.154 0.00 0.00 -0.002 A ATOM 15 C LIG 1 1.457 0.683 5.505 0.00 0.00 -0.000 A ATOM 16 C LIG 1 1.139 1.940 6.021 0.00 0.00 +0.000 A ATOM 17 C LIG 1 1.141 3.057 5.186 0.00 0.00 -0.000 A ATOM 18 C LIG 1 1.460 2.918 3.835 0.00 0.00 -0.002 A ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 2880 REMARK Name = DCSD003203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.682 -2.841 -3.813 0.00 0.00 +0.001 A ATOM 2 C LIG 1 0.576 -3.725 -2.751 0.00 0.00 +0.096 A ATOM 3 N LIG 1 1.533 -3.900 -1.813 0.00 0.00 -0.228 NA ATOM 4 C LIG 1 2.650 -3.151 -1.948 0.00 0.00 +0.148 A ATOM 5 C LIG 1 2.854 -2.240 -2.972 0.00 0.00 +0.035 A ATOM 6 C LIG 1 1.846 -2.088 -3.918 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 3.665 -3.291 -1.012 0.00 0.00 -0.215 N ATOM 8 H LIG 1 4.341 -2.538 -0.927 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 3.812 -4.439 -0.155 0.00 0.00 +0.140 C BRANCH 9 10 ATOM 10 C LIG 1 4.057 -5.693 -0.924 0.00 0.00 -0.000 A ATOM 11 C LIG 1 5.173 -5.794 -1.755 0.00 0.00 +0.001 A ATOM 12 C LIG 1 5.403 -6.967 -2.474 0.00 0.00 +0.037 A ATOM 13 C LIG 1 4.518 -8.039 -2.362 0.00 0.00 +0.139 A ATOM 14 C LIG 1 3.402 -7.938 -1.530 0.00 0.00 +0.037 A ATOM 15 C LIG 1 3.172 -6.766 -0.811 0.00 0.00 +0.001 A BRANCH 13 16 ATOM 16 O LIG 1 4.743 -9.184 -3.062 0.00 0.00 -0.471 OA ATOM 17 C LIG 1 3.799 -10.242 -2.899 0.00 0.00 +0.253 C ENDBRANCH 13 16 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 1 18 ATOM 18 C LIG 1 -0.413 -2.701 -4.809 0.00 0.00 +0.075 C BRANCH 18 19 ATOM 19 C LIG 1 -0.276 -3.656 -5.999 0.00 0.00 +0.210 C BRANCH 19 20 ATOM 20 O LIG 1 -0.324 -5.001 -5.539 0.00 0.00 -0.473 OA BRANCH 20 26 ATOM 21 C LIG 1 1.265 -6.687 -8.368 0.00 0.00 +0.024 A ATOM 22 C LIG 1 1.775 -7.785 -7.694 0.00 0.00 +0.100 A ATOM 23 N LIG 1 1.624 -7.996 -6.367 0.00 0.00 -0.229 NA ATOM 24 C LIG 1 0.927 -7.059 -5.686 0.00 0.00 +0.172 A ATOM 25 CL LIG 1 0.772 -7.388 -4.006 0.00 0.00 -0.058 Cl ATOM 26 C LIG 1 0.377 -5.927 -6.266 0.00 0.00 +0.167 A ATOM 27 C LIG 1 0.554 -5.745 -7.633 0.00 0.00 +0.041 A ENDBRANCH 20 26 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 8 ENDMDL MODEL 2881 REMARK Name = DCSD003204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.650 -3.151 -1.948 0.00 0.00 +0.148 A ATOM 2 N LIG 1 1.533 -3.900 -1.813 0.00 0.00 -0.228 NA ATOM 3 C LIG 1 0.576 -3.725 -2.751 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.682 -2.841 -3.813 0.00 0.00 +0.001 A ATOM 5 C LIG 1 1.846 -2.088 -3.918 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.854 -2.240 -2.972 0.00 0.00 +0.035 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 3.665 -3.291 -1.012 0.00 0.00 -0.215 N ATOM 8 H LIG 1 4.498 -2.721 -1.125 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 3.603 -4.195 0.108 0.00 0.00 +0.140 C BRANCH 9 11 ATOM 10 C LIG 1 6.014 -4.658 0.577 0.00 0.00 +0.001 A ATOM 11 C LIG 1 4.805 -4.095 0.985 0.00 0.00 -0.000 A ATOM 12 C LIG 1 4.720 -3.438 2.212 0.00 0.00 +0.001 A ATOM 13 C LIG 1 5.845 -3.345 3.032 0.00 0.00 +0.037 A ATOM 14 C LIG 1 7.054 -3.909 2.625 0.00 0.00 +0.139 A ATOM 15 C LIG 1 7.139 -4.565 1.397 0.00 0.00 +0.037 A BRANCH 14 16 ATOM 16 O LIG 1 8.151 -3.819 3.425 0.00 0.00 -0.471 OA ATOM 17 C LIG 1 7.994 -3.134 4.667 0.00 0.00 +0.253 C ENDBRANCH 14 16 ENDBRANCH 9 11 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 18 ATOM 18 C LIG 1 -0.413 -2.701 -4.809 0.00 0.00 +0.075 C BRANCH 18 19 ATOM 19 C LIG 1 -1.444 -1.633 -4.431 0.00 0.00 +0.210 C BRANCH 19 20 ATOM 20 O LIG 1 -0.809 -0.363 -4.356 0.00 0.00 -0.473 OA BRANCH 20 21 ATOM 21 C LIG 1 -1.338 0.541 -3.474 0.00 0.00 +0.158 A ATOM 22 C LIG 1 -2.688 0.533 -3.164 0.00 0.00 +0.137 A ATOM 23 N LIG 1 -3.273 1.395 -2.303 0.00 0.00 -0.229 NA ATOM 24 C LIG 1 -2.462 2.310 -1.726 0.00 0.00 +0.139 A ATOM 25 CL LIG 1 -3.244 3.385 -0.640 0.00 0.00 -0.061 Cl ATOM 26 C LIG 1 -1.101 2.402 -1.968 0.00 0.00 +0.034 A ATOM 27 C LIG 1 -0.536 1.497 -2.860 0.00 0.00 +0.041 A ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 4 18 TORSDOF 8 ENDMDL MODEL 2882 REMARK Name = DCSD003205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.682 -2.841 -3.813 0.00 0.00 +0.001 A ATOM 2 C LIG 1 0.576 -3.725 -2.751 0.00 0.00 +0.096 A ATOM 3 N LIG 1 1.533 -3.900 -1.813 0.00 0.00 -0.228 NA ATOM 4 C LIG 1 2.650 -3.151 -1.948 0.00 0.00 +0.148 A ATOM 5 C LIG 1 2.854 -2.240 -2.972 0.00 0.00 +0.035 A ATOM 6 C LIG 1 1.846 -2.088 -3.918 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 3.665 -3.291 -1.012 0.00 0.00 -0.215 N ATOM 8 H LIG 1 4.498 -2.721 -1.125 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 3.603 -4.195 0.108 0.00 0.00 +0.140 C BRANCH 9 10 ATOM 10 C LIG 1 4.805 -4.095 0.985 0.00 0.00 -0.000 A ATOM 11 C LIG 1 4.720 -3.438 2.212 0.00 0.00 +0.001 A ATOM 12 C LIG 1 5.845 -3.345 3.032 0.00 0.00 +0.037 A ATOM 13 C LIG 1 7.054 -3.909 2.625 0.00 0.00 +0.139 A ATOM 14 C LIG 1 7.139 -4.565 1.397 0.00 0.00 +0.037 A ATOM 15 C LIG 1 6.014 -4.658 0.577 0.00 0.00 +0.001 A BRANCH 13 16 ATOM 16 O LIG 1 8.151 -3.819 3.425 0.00 0.00 -0.471 OA ATOM 17 C LIG 1 7.994 -3.134 4.667 0.00 0.00 +0.253 C ENDBRANCH 13 16 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 1 18 ATOM 18 C LIG 1 -0.413 -2.701 -4.809 0.00 0.00 +0.075 C BRANCH 18 19 ATOM 19 C LIG 1 -1.444 -1.633 -4.431 0.00 0.00 +0.212 C BRANCH 19 20 ATOM 20 O LIG 1 -0.809 -0.363 -4.356 0.00 0.00 -0.460 OA BRANCH 20 26 ATOM 21 C LIG 1 -1.853 3.032 -3.605 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -3.205 2.812 -3.368 0.00 0.00 +0.031 A ATOM 23 C LIG 1 -3.680 1.515 -3.480 0.00 0.00 +0.141 A ATOM 24 CL LIG 1 -5.334 1.150 -3.207 0.00 0.00 -0.061 Cl ATOM 25 N LIG 1 -2.910 0.452 -3.804 0.00 0.00 -0.200 NA ATOM 26 C LIG 1 -1.601 0.705 -4.026 0.00 0.00 +0.226 A ATOM 27 C LIG 1 -1.029 1.964 -3.941 0.00 0.00 +0.058 A ENDBRANCH 20 26 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 8 ENDMDL MODEL 2883 REMARK Name = DCSD003206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -7.022 3.057 -0.255 0.00 0.00 +0.010 A ATOM 2 C LIG 1 -7.971 3.933 0.272 0.00 0.00 +0.080 A ATOM 3 C LIG 1 -7.814 4.438 1.562 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -6.708 4.067 2.326 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -5.758 3.191 1.800 0.00 0.00 +0.139 A ATOM 6 C LIG 1 -5.916 2.686 0.509 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -9.139 4.324 -0.534 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -9.261 3.844 -1.723 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 -10.001 5.134 -0.024 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -4.671 2.827 2.550 0.00 0.00 -0.474 OA BRANCH 10 11 ATOM 11 C LIG 1 -3.477 2.521 1.842 0.00 0.00 +0.223 C BRANCH 11 12 ATOM 12 C LIG 1 -2.277 2.857 2.708 0.00 0.00 +0.120 C BRANCH 12 13 ATOM 13 N LIG 1 -1.046 2.510 1.997 0.00 0.00 -0.270 NA ATOM 14 C LIG 1 -0.728 3.533 0.991 0.00 0.00 +0.072 C ATOM 15 C LIG 1 0.530 3.160 0.205 0.00 0.00 +0.017 C ATOM 16 C LIG 1 1.715 2.923 1.134 0.00 0.00 +0.003 C ATOM 17 C LIG 1 1.346 1.922 2.223 0.00 0.00 +0.017 C ATOM 18 C LIG 1 0.063 2.334 2.945 0.00 0.00 +0.072 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 5 ENDMDL MODEL 2884 REMARK Name = DCSD003207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.933 -6.435 0.496 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -1.250 -5.492 -0.271 0.00 0.00 +0.037 A ATOM 3 C LIG 1 0.115 -5.288 -0.072 0.00 0.00 +0.139 A ATOM 4 C LIG 1 0.797 -6.027 0.894 0.00 0.00 +0.043 A ATOM 5 C LIG 1 0.114 -6.970 1.662 0.00 0.00 +0.083 A ATOM 6 C LIG 1 -1.252 -7.174 1.463 0.00 0.00 +0.007 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.833 -7.750 2.682 0.00 0.00 +0.388 C ATOM 8 O LIG 1 0.179 -8.614 3.378 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 2.094 -7.542 2.846 0.00 0.00 -0.241 OA ENDBRANCH 5 7 BRANCH 3 10 ATOM 10 O LIG 1 0.787 -4.361 -0.826 0.00 0.00 -0.474 OA BRANCH 10 11 ATOM 11 C LIG 1 0.040 -3.238 -1.276 0.00 0.00 +0.223 C BRANCH 11 12 ATOM 12 C LIG 1 0.962 -2.041 -1.412 0.00 0.00 +0.120 C BRANCH 12 13 ATOM 13 N LIG 1 0.206 -0.893 -1.909 0.00 0.00 -0.265 NA ATOM 14 C LIG 1 -0.563 -0.266 -0.825 0.00 0.00 +0.105 C ATOM 15 C LIG 1 -1.334 0.935 -1.365 0.00 0.00 +0.160 C ATOM 16 O LIG 1 -0.437 1.879 -1.950 0.00 0.00 -0.351 OA ATOM 17 C LIG 1 0.292 1.288 -3.026 0.00 0.00 +0.160 C ATOM 18 C LIG 1 1.102 0.094 -2.527 0.00 0.00 +0.105 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 5 ENDMDL MODEL 2885 REMARK Name = DCSD003208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.114 -0.395 -2.648 0.00 0.00 -0.267 NA ATOM 2 C LIG 1 -2.742 -1.632 -2.161 0.00 0.00 +0.094 C ATOM 3 C LIG 1 -2.951 -1.575 -0.648 0.00 0.00 +0.114 C ATOM 4 N LIG 1 -1.705 -1.262 0.046 0.00 0.00 -0.243 N ATOM 5 C LIG 1 -0.983 -0.097 -0.470 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -1.336 -1.967 1.194 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -1.940 -2.945 1.631 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.817 -0.181 -1.988 0.00 0.00 +0.094 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -1.950 -0.439 -4.100 0.00 0.00 +0.120 C BRANCH 9 10 ATOM 10 C LIG 1 -3.275 -0.126 -4.772 0.00 0.00 +0.223 C BRANCH 10 11 ATOM 11 O LIG 1 -3.102 -0.136 -6.183 0.00 0.00 -0.474 OA BRANCH 11 15 ATOM 12 C LIG 1 -6.423 -1.200 -8.451 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -5.253 -1.953 -8.543 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.136 -1.602 -7.786 0.00 0.00 +0.114 A ATOM 15 C LIG 1 -4.189 -0.497 -6.936 0.00 0.00 +0.145 A ATOM 16 C LIG 1 -5.359 0.257 -6.844 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -6.476 -0.095 -7.602 0.00 0.00 +0.003 A BRANCH 14 18 ATOM 18 C LIG 1 -2.907 -2.409 -7.895 0.00 0.00 +0.391 C ATOM 19 O LIG 1 -1.883 -2.074 -7.191 0.00 0.00 -0.240 OA ATOM 20 O LIG 1 -2.902 -3.420 -8.691 0.00 0.00 -0.240 OA ENDBRANCH 14 18 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 6 21 ATOM 21 O LIG 1 -0.218 -1.449 1.794 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 0.226 -2.115 2.982 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -0.887 -2.042 4.026 0.00 0.00 +0.044 C ATOM 24 C LIG 1 1.475 -1.388 3.477 0.00 0.00 +0.044 C ATOM 25 C LIG 1 0.552 -3.567 2.633 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 7 ENDMDL MODEL 2886 REMARK Name = DCSD003209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.278 -7.182 1.429 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.176 -6.529 1.980 0.00 0.00 +0.010 A ATOM 3 C LIG 1 0.521 -5.582 1.230 0.00 0.00 +0.114 A ATOM 4 C LIG 1 0.115 -5.288 -0.072 0.00 0.00 +0.145 A ATOM 5 C LIG 1 -0.987 -5.941 -0.624 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -1.684 -6.888 0.127 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.684 -4.902 1.828 0.00 0.00 +0.391 C ATOM 8 O LIG 1 2.319 -4.031 1.125 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 2.023 -5.203 3.032 0.00 0.00 -0.240 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 O LIG 1 0.787 -4.361 -0.826 0.00 0.00 -0.474 OA BRANCH 10 11 ATOM 11 C LIG 1 0.040 -3.238 -1.276 0.00 0.00 +0.223 C BRANCH 11 12 ATOM 12 C LIG 1 0.962 -2.041 -1.412 0.00 0.00 +0.120 C BRANCH 12 13 ATOM 13 N LIG 1 0.206 -0.893 -1.909 0.00 0.00 -0.265 NA ATOM 14 C LIG 1 -0.563 -0.266 -0.825 0.00 0.00 +0.105 C ATOM 15 C LIG 1 -1.334 0.935 -1.365 0.00 0.00 +0.160 C ATOM 16 O LIG 1 -0.437 1.879 -1.950 0.00 0.00 -0.351 OA ATOM 17 C LIG 1 0.292 1.288 -3.026 0.00 0.00 +0.160 C ATOM 18 C LIG 1 1.102 0.094 -2.527 0.00 0.00 +0.105 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 5 ENDMDL MODEL 2887 REMARK Name = DCSD003210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.114 -0.395 -2.648 0.00 0.00 -0.267 NA ATOM 2 C LIG 1 -2.742 -1.632 -2.161 0.00 0.00 +0.094 C ATOM 3 C LIG 1 -2.951 -1.575 -0.648 0.00 0.00 +0.114 C ATOM 4 N LIG 1 -1.705 -1.262 0.046 0.00 0.00 -0.243 N ATOM 5 C LIG 1 -0.983 -0.097 -0.470 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -1.336 -1.967 1.194 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -1.940 -2.945 1.631 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.817 -0.181 -1.988 0.00 0.00 +0.094 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -1.950 -0.439 -4.100 0.00 0.00 +0.120 C BRANCH 9 10 ATOM 10 C LIG 1 -3.275 -0.126 -4.772 0.00 0.00 +0.223 C BRANCH 10 11 ATOM 11 O LIG 1 -3.102 -0.136 -6.183 0.00 0.00 -0.474 OA BRANCH 11 16 ATOM 12 C LIG 1 -6.584 -0.603 -7.237 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -6.401 -1.233 -8.468 0.00 0.00 +0.080 A ATOM 14 C LIG 1 -5.113 -1.495 -8.933 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -4.006 -1.127 -8.167 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -4.189 -0.497 -6.936 0.00 0.00 +0.139 A ATOM 17 C LIG 1 -5.478 -0.235 -6.471 0.00 0.00 +0.037 A BRANCH 13 18 ATOM 18 C LIG 1 -7.568 -1.621 -9.276 0.00 0.00 +0.388 C ATOM 19 O LIG 1 -8.748 -1.367 -8.824 0.00 0.00 -0.241 OA ATOM 20 O LIG 1 -7.373 -2.200 -10.409 0.00 0.00 -0.241 OA ENDBRANCH 13 18 ENDBRANCH 11 16 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 6 21 ATOM 21 O LIG 1 -0.218 -1.449 1.794 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 0.226 -2.115 2.982 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -0.887 -2.042 4.026 0.00 0.00 +0.044 C ATOM 24 C LIG 1 1.475 -1.388 3.477 0.00 0.00 +0.044 C ATOM 25 C LIG 1 0.552 -3.567 2.633 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 7 ENDMDL MODEL 2888 REMARK Name = DCSD003211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.114 -0.395 -2.648 0.00 0.00 -0.267 NA ATOM 2 C LIG 1 -2.742 -1.632 -2.161 0.00 0.00 +0.094 C ATOM 3 C LIG 1 -2.951 -1.575 -0.648 0.00 0.00 +0.114 C ATOM 4 N LIG 1 -1.705 -1.262 0.046 0.00 0.00 -0.243 N ATOM 5 C LIG 1 -0.983 -0.097 -0.470 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -1.336 -1.967 1.194 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -1.940 -2.945 1.631 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.817 -0.181 -1.988 0.00 0.00 +0.094 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -1.950 -0.439 -4.100 0.00 0.00 +0.120 C BRANCH 9 10 ATOM 10 C LIG 1 -3.275 -0.126 -4.772 0.00 0.00 +0.223 C BRANCH 10 11 ATOM 11 O LIG 1 -3.102 -0.136 -6.183 0.00 0.00 -0.474 OA BRANCH 11 14 ATOM 12 C LIG 1 -6.584 -0.604 -7.237 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -5.478 -0.235 -6.471 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -4.189 -0.497 -6.936 0.00 0.00 +0.139 A ATOM 15 C LIG 1 -4.006 -1.128 -8.167 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -5.112 -1.496 -8.932 0.00 0.00 +0.083 A ATOM 17 C LIG 1 -6.401 -1.234 -8.467 0.00 0.00 +0.007 A BRANCH 16 18 ATOM 18 C LIG 1 -4.919 -2.162 -10.230 0.00 0.00 +0.388 C ATOM 19 O LIG 1 -5.957 -2.493 -10.918 0.00 0.00 -0.241 OA ATOM 20 O LIG 1 -3.719 -2.392 -10.637 0.00 0.00 -0.241 OA ENDBRANCH 16 18 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 6 21 ATOM 21 O LIG 1 -0.218 -1.449 1.794 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 0.226 -2.115 2.982 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -0.887 -2.042 4.026 0.00 0.00 +0.044 C ATOM 24 C LIG 1 1.475 -1.388 3.477 0.00 0.00 +0.044 C ATOM 25 C LIG 1 0.552 -3.567 2.633 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 7 ENDMDL MODEL 2889 REMARK Name = DCSD003212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -7.022 3.058 -0.255 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -5.916 2.686 0.509 0.00 0.00 +0.037 A ATOM 3 C LIG 1 -5.758 3.191 1.800 0.00 0.00 +0.139 A ATOM 4 C LIG 1 -6.707 4.068 2.326 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -7.813 4.439 1.562 0.00 0.00 +0.083 A ATOM 6 C LIG 1 -7.971 3.934 0.272 0.00 0.00 +0.007 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -8.814 5.364 2.118 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -9.826 5.692 1.392 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 -8.645 5.816 3.312 0.00 0.00 -0.241 OA ENDBRANCH 5 7 BRANCH 3 10 ATOM 10 O LIG 1 -4.671 2.827 2.550 0.00 0.00 -0.474 OA BRANCH 10 11 ATOM 11 C LIG 1 -3.477 2.521 1.842 0.00 0.00 +0.223 C BRANCH 11 12 ATOM 12 C LIG 1 -2.277 2.857 2.708 0.00 0.00 +0.120 C BRANCH 12 13 ATOM 13 N LIG 1 -1.046 2.510 1.997 0.00 0.00 -0.270 NA ATOM 14 C LIG 1 -0.728 3.533 0.991 0.00 0.00 +0.072 C ATOM 15 C LIG 1 0.530 3.160 0.205 0.00 0.00 +0.017 C ATOM 16 C LIG 1 1.715 2.923 1.134 0.00 0.00 +0.003 C ATOM 17 C LIG 1 1.346 1.922 2.223 0.00 0.00 +0.017 C ATOM 18 C LIG 1 0.063 2.334 2.945 0.00 0.00 +0.072 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 5 ENDMDL MODEL 2890 REMARK Name = DCSD003213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -7.970 3.895 0.252 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -7.465 4.791 1.195 0.00 0.00 +0.010 A ATOM 3 C LIG 1 -6.359 4.439 1.968 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -5.758 3.191 1.800 0.00 0.00 +0.145 A ATOM 5 C LIG 1 -6.264 2.296 0.857 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -7.370 2.647 0.083 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -5.839 5.397 2.960 0.00 0.00 +0.391 C ATOM 8 O LIG 1 -4.818 5.060 3.668 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -6.423 6.537 3.083 0.00 0.00 -0.240 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 O LIG 1 -4.671 2.827 2.550 0.00 0.00 -0.474 OA BRANCH 10 11 ATOM 11 C LIG 1 -3.477 2.521 1.842 0.00 0.00 +0.223 C BRANCH 11 12 ATOM 12 C LIG 1 -2.277 2.857 2.708 0.00 0.00 +0.120 C BRANCH 12 13 ATOM 13 N LIG 1 -1.046 2.510 1.997 0.00 0.00 -0.270 NA ATOM 14 C LIG 1 -0.728 3.533 0.991 0.00 0.00 +0.072 C ATOM 15 C LIG 1 0.530 3.160 0.205 0.00 0.00 +0.017 C ATOM 16 C LIG 1 1.715 2.923 1.134 0.00 0.00 +0.003 C ATOM 17 C LIG 1 1.346 1.922 2.223 0.00 0.00 +0.017 C ATOM 18 C LIG 1 0.063 2.334 2.945 0.00 0.00 +0.072 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 5 ENDMDL MODEL 2891 REMARK Name = DCSD003214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.950 -0.439 -4.100 0.00 0.00 +0.120 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.114 -0.395 -2.648 0.00 0.00 -0.267 NA ATOM 3 C LIG 1 -2.742 -1.632 -2.161 0.00 0.00 +0.094 C ATOM 4 C LIG 1 -2.951 -1.575 -0.648 0.00 0.00 +0.114 C ATOM 5 N LIG 1 -1.705 -1.262 0.046 0.00 0.00 -0.243 N ATOM 6 C LIG 1 -0.983 -0.097 -0.470 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -1.336 -1.967 1.194 0.00 0.00 +0.405 C ATOM 8 O LIG 1 -1.940 -2.945 1.631 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 -0.817 -0.181 -1.988 0.00 0.00 +0.094 C BRANCH 7 10 ATOM 10 O LIG 1 -0.218 -1.449 1.794 0.00 0.00 -0.442 OA BRANCH 10 11 ATOM 11 C LIG 1 0.226 -2.115 2.982 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -0.887 -2.042 4.026 0.00 0.00 +0.044 C ATOM 13 C LIG 1 1.475 -1.388 3.477 0.00 0.00 +0.044 C ATOM 14 C LIG 1 0.552 -3.567 2.633 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 -3.275 -0.126 -4.772 0.00 0.00 +0.224 C BRANCH 15 16 ATOM 16 O LIG 1 -3.102 -0.136 -6.183 0.00 0.00 -0.459 OA BRANCH 16 21 ATOM 17 C LIG 1 -5.232 0.417 -9.072 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -6.435 0.680 -8.425 0.00 0.00 +0.095 A ATOM 19 C LIG 1 -6.447 0.652 -7.040 0.00 0.00 +0.108 A ATOM 20 N LIG 1 -5.361 0.386 -6.279 0.00 0.00 -0.210 NA ATOM 21 C LIG 1 -4.210 0.136 -6.943 0.00 0.00 +0.225 A ATOM 22 C LIG 1 -4.094 0.139 -8.323 0.00 0.00 +0.058 A BRANCH 18 23 ATOM 23 C LIG 1 -7.641 0.974 -9.179 0.00 0.00 +0.343 C ATOM 24 O LIG 1 -7.704 1.015 -10.416 0.00 0.00 -0.245 OA BRANCH 23 25 ATOM 25 O LIG 1 -8.710 1.200 -8.354 0.00 0.00 -0.441 OA ATOM 26 C LIG 1 -9.961 1.501 -8.981 0.00 0.00 +0.256 C ENDBRANCH 23 25 ENDBRANCH 18 23 ENDBRANCH 16 21 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 2892 REMARK Name = DCSD003215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.120 1.044 -0.739 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -2.010 -0.373 -1.042 0.00 0.00 +0.000 C ATOM 3 C LIG 1 -0.829 -1.011 -0.965 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.403 -0.255 -0.605 0.00 0.00 +0.053 C ATOM 5 C LIG 1 1.377 -0.862 0.349 0.00 0.00 +0.166 C ATOM 6 N LIG 1 1.606 -0.133 1.397 0.00 0.00 -0.132 NA ATOM 7 N LIG 1 0.739 1.009 1.340 0.00 0.00 -0.147 NA ATOM 8 C LIG 1 0.008 0.899 0.278 0.00 0.00 +0.106 C ATOM 9 C LIG 1 -1.163 1.716 -0.081 0.00 0.00 +0.021 C ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 1.990 -2.033 0.067 0.00 0.00 -0.191 N ATOM 11 C LIG 1 2.398 -2.940 1.034 0.00 0.00 +0.237 C ATOM 12 O LIG 1 2.298 -2.837 2.249 0.00 0.00 -0.274 OA ATOM 13 C LIG 1 2.998 -4.131 0.343 0.00 0.00 +0.096 C ATOM 14 C LIG 1 2.991 -3.779 -1.134 0.00 0.00 +0.096 C ATOM 15 C LIG 1 2.280 -2.459 -1.220 0.00 0.00 +0.237 C ATOM 16 O LIG 1 2.030 -1.888 -2.273 0.00 0.00 -0.274 OA ENDBRANCH 5 10 TORSDOF 1 ENDMDL MODEL 2893 REMARK Name = DCSD003216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.756 3.949 -2.080 0.00 0.00 +0.013 A ATOM 2 C LIG 1 -6.661 2.917 -1.859 0.00 0.00 +0.095 A ATOM 3 C LIG 1 -6.462 2.107 -0.753 0.00 0.00 +0.108 A ATOM 4 N LIG 1 -5.443 2.257 0.123 0.00 0.00 -0.210 NA ATOM 5 C LIG 1 -4.583 3.271 -0.126 0.00 0.00 +0.225 A ATOM 6 C LIG 1 -4.694 4.136 -1.202 0.00 0.00 +0.058 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -7.780 2.697 -2.758 0.00 0.00 +0.343 C ATOM 8 O LIG 1 -8.018 3.381 -3.763 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 -8.545 1.634 -2.360 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 -9.682 1.314 -3.170 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 11 ATOM 11 O LIG 1 -3.546 3.434 0.754 0.00 0.00 -0.459 OA BRANCH 11 12 ATOM 12 C LIG 1 -3.477 2.521 1.842 0.00 0.00 +0.224 C BRANCH 12 13 ATOM 13 C LIG 1 -2.277 2.857 2.708 0.00 0.00 +0.120 C BRANCH 13 14 ATOM 14 N LIG 1 -2.223 1.943 3.848 0.00 0.00 -0.270 NA ATOM 15 C LIG 1 -1.682 0.639 3.437 0.00 0.00 +0.072 C ATOM 16 C LIG 1 -1.665 -0.345 4.607 0.00 0.00 +0.017 C ATOM 17 C LIG 1 -0.888 0.217 5.793 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -1.404 1.604 6.158 0.00 0.00 +0.017 C ATOM 19 C LIG 1 -1.429 2.527 4.938 0.00 0.00 +0.072 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 6 ENDMDL MODEL 2894 REMARK Name = DCSD003217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.986 0.250 0.102 0.00 0.00 +0.097 C ATOM 2 C LIG 1 1.069 1.432 0.340 0.00 0.00 +0.034 C ATOM 3 C LIG 1 -0.375 1.042 0.219 0.00 0.00 +0.106 C ATOM 4 N LIG 1 -1.408 1.831 0.366 0.00 0.00 -0.147 NA ATOM 5 N LIG 1 -2.611 1.026 0.161 0.00 0.00 -0.132 NA ATOM 6 C LIG 1 -2.231 -0.197 -0.097 0.00 0.00 +0.167 C ATOM 7 C LIG 1 -0.788 -0.319 -0.089 0.00 0.00 +0.056 C ATOM 8 C LIG 1 0.108 -1.282 -0.278 0.00 0.00 +0.035 C ATOM 9 C LIG 1 1.518 -0.982 -0.178 0.00 0.00 +0.150 C ATOM 10 F LIG 1 2.371 -2.011 -0.383 0.00 0.00 -0.203 F ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 -3.036 -1.252 -0.346 0.00 0.00 -0.183 N ATOM 12 C LIG 1 -3.987 -1.738 0.543 0.00 0.00 +0.260 C ATOM 13 O LIG 1 -4.283 -1.352 1.659 0.00 0.00 -0.269 OA ATOM 14 C LIG 1 -4.625 -2.873 -0.123 0.00 0.00 +0.059 A ATOM 15 C LIG 1 -4.041 -3.025 -1.372 0.00 0.00 +0.059 A ATOM 16 C LIG 1 -4.433 -4.018 -2.245 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -5.451 -4.876 -1.820 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.045 -4.722 -0.551 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.632 -3.708 0.317 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -3.019 -1.988 -1.524 0.00 0.00 +0.260 C ATOM 21 O LIG 1 -2.328 -1.858 -2.518 0.00 0.00 -0.269 OA ENDBRANCH 6 11 BRANCH 1 22 ATOM 22 C LIG 1 3.395 0.460 0.182 0.00 0.00 +0.103 C ATOM 23 N LIG 1 4.541 0.630 0.247 0.00 0.00 -0.191 NA ENDBRANCH 1 22 TORSDOF 2 ENDMDL MODEL 2895 REMARK Name = DCSD003218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.018 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.064 A ATOM 3 CL LIG 1 4.238 -2.330 -0.263 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.087 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.041 A ATOM 7 BR LIG 1 -0.680 0.282 2.919 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.083 A ENDROOT BRANCH 4 9 ATOM 9 C LIG 1 3.938 -2.262 2.796 0.00 0.00 +0.342 C ATOM 10 O LIG 1 5.121 -1.903 2.773 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 3.458 -3.280 3.572 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 4.406 -3.960 4.401 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 4 9 BRANCH 8 13 ATOM 13 C LIG 1 -0.250 0.146 -0.238 0.00 0.00 +0.342 C ATOM 14 O LIG 1 -0.578 1.335 -0.169 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 -0.831 -0.765 -1.076 0.00 0.00 -0.441 OA ATOM 16 C LIG 1 -1.885 -0.286 -1.917 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 8 13 TORSDOF 4 ENDMDL MODEL 2896 REMARK Name = DCSD003219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.467 0.948 1.917 0.00 0.00 +0.104 A ATOM 2 C LIG 1 3.265 0.597 3.006 0.00 0.00 +0.156 A ATOM 3 C LIG 1 4.241 -0.391 2.866 0.00 0.00 +0.050 A ATOM 4 C LIG 1 4.418 -1.027 1.638 0.00 0.00 +0.087 A ATOM 5 C LIG 1 3.620 -0.676 0.549 0.00 0.00 +0.082 A ATOM 6 C LIG 1 2.645 0.312 0.689 0.00 0.00 +0.030 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.462 1.959 2.040 0.00 0.00 +0.103 C ATOM 8 N LIG 1 0.646 2.778 2.140 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 4 9 ATOM 9 C LIG 1 5.427 -2.037 1.524 0.00 0.00 +0.102 C ATOM 10 N LIG 1 6.245 -2.855 1.432 0.00 0.00 -0.191 NA ENDBRANCH 4 9 BRANCH 2 11 ATOM 11 O LIG 1 3.112 1.203 4.218 0.00 0.00 -0.451 OA BRANCH 11 12 ATOM 12 C LIG 1 4.200 1.882 4.737 0.00 0.00 +0.173 A ATOM 13 C LIG 1 4.743 1.499 5.964 0.00 0.00 +0.177 A ATOM 14 F LIG 1 4.216 0.472 6.645 0.00 0.00 -0.201 F ATOM 15 C LIG 1 5.840 2.185 6.485 0.00 0.00 +0.062 A ATOM 16 C LIG 1 6.394 3.254 5.780 0.00 0.00 +0.143 A ATOM 17 F LIG 1 7.448 3.911 6.280 0.00 0.00 -0.204 F ATOM 18 C LIG 1 5.850 3.637 4.554 0.00 0.00 +0.033 A ATOM 19 C LIG 1 4.753 2.951 4.033 0.00 0.00 +0.042 A ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 5 20 ATOM 20 N LIG 1 3.779 -1.312 -0.722 0.00 0.00 -0.176 N BRANCH 20 21 ATOM 21 N LIG 1 3.619 -2.653 -0.852 0.00 0.00 +0.050 NA ATOM 22 O LIG 1 3.782 -3.089 -1.996 0.00 0.00 -0.126 OA ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 4.131 -0.406 -1.839 0.00 0.00 +0.119 C BRANCH 23 24 ATOM 24 C LIG 1 5.634 -0.105 -1.876 0.00 0.00 +0.022 C ATOM 25 C LIG 1 5.986 0.929 -2.946 0.00 0.00 +0.002 C ATOM 26 C LIG 1 6.475 -1.370 -2.053 0.00 0.00 +0.002 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 5 20 TORSDOF 8 ENDMDL MODEL 2897 REMARK Name = DCSD003220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.936 -1.681 0.419 0.00 0.00 +0.152 C ATOM 2 C LIG 1 -0.321 -1.157 1.628 0.00 0.00 +0.116 C ATOM 3 C LIG 1 0.347 0.007 1.661 0.00 0.00 +0.029 C ATOM 4 C LIG 1 0.362 0.705 0.374 0.00 0.00 +0.081 C ATOM 5 N LIG 1 1.278 1.436 -0.156 0.00 0.00 -0.250 N ATOM 6 N LIG 1 1.065 1.742 -1.551 0.00 0.00 -0.151 NA ATOM 7 C LIG 1 -0.079 1.167 -1.803 0.00 0.00 +0.191 C ATOM 8 C LIG 1 -0.748 0.558 -0.604 0.00 0.00 +0.057 C ATOM 9 C LIG 1 -1.130 -0.886 -0.651 0.00 0.00 +0.042 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -0.397 -1.904 2.934 0.00 0.00 +0.391 C ATOM 11 O LIG 1 -1.566 -2.111 3.374 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 0.718 -2.235 3.437 0.00 0.00 -0.240 OA ENDBRANCH 2 10 BRANCH 7 13 ATOM 13 N LIG 1 -0.710 1.137 -3.016 0.00 0.00 -0.105 N ATOM 14 H LIG 1 -0.252 1.546 -3.799 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -1.606 0.707 -3.073 0.00 0.00 +0.000 HD ENDBRANCH 7 13 BRANCH 1 16 ATOM 16 O LIG 1 -1.291 -3.013 0.370 0.00 0.00 -0.451 OA BRANCH 16 18 ATOM 17 C LIG 1 0.709 -3.917 -0.576 0.00 0.00 +0.042 A ATOM 18 C LIG 1 -0.679 -3.780 -0.580 0.00 0.00 +0.173 A ATOM 19 C LIG 1 -1.441 -4.425 -1.554 0.00 0.00 +0.177 A ATOM 20 F LIG 1 -2.775 -4.296 -1.564 0.00 0.00 -0.201 F ATOM 21 C LIG 1 -0.815 -5.208 -2.524 0.00 0.00 +0.062 A ATOM 22 C LIG 1 0.573 -5.345 -2.520 0.00 0.00 +0.143 A ATOM 23 F LIG 1 1.175 -6.096 -3.453 0.00 0.00 -0.204 F ATOM 24 C LIG 1 1.335 -4.700 -1.546 0.00 0.00 +0.033 A ENDBRANCH 16 18 ENDBRANCH 1 16 BRANCH 5 25 ATOM 25 C LIG 1 2.559 1.888 0.396 0.00 0.00 +0.127 C BRANCH 25 26 ATOM 26 C LIG 1 2.602 3.416 0.475 0.00 0.00 +0.024 C ATOM 27 C LIG 1 3.966 3.921 0.943 0.00 0.00 +0.002 C ATOM 28 C LIG 1 1.490 3.969 1.366 0.00 0.00 +0.002 C ENDBRANCH 25 26 ENDBRANCH 5 25 TORSDOF 6 ENDMDL MODEL 2898 REMARK Name = DCSD003221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.990 0.480 0.296 0.00 0.00 +0.097 C ATOM 2 C LIG 1 1.352 0.681 1.468 0.00 0.00 +0.150 C ATOM 3 F LIG 1 2.057 1.120 2.537 0.00 0.00 -0.203 F ATOM 4 C LIG 1 -0.130 0.440 1.664 0.00 0.00 +0.034 C ATOM 5 C LIG 1 -0.802 -0.042 0.422 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -0.049 -0.232 -0.795 0.00 0.00 +0.081 A ATOM 7 N LIG 1 -0.981 -0.684 -1.744 0.00 0.00 -0.250 N ATOM 8 N LIG 1 -2.210 -0.774 -1.190 0.00 0.00 -0.159 NA ATOM 9 C LIG 1 -2.065 -0.377 0.127 0.00 0.00 +0.170 A ATOM 10 C LIG 1 1.265 0.008 -0.875 0.00 0.00 +0.031 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 3.386 0.725 0.178 0.00 0.00 +0.103 C ATOM 12 N LIG 1 4.525 0.925 0.081 0.00 0.00 -0.191 NA ENDBRANCH 1 11 BRANCH 9 13 ATOM 13 C LIG 1 -3.148 -0.339 1.035 0.00 0.00 +0.122 C ATOM 14 N LIG 1 -4.037 -0.307 1.780 0.00 0.00 -0.189 NA ENDBRANCH 9 13 BRANCH 7 15 ATOM 15 C LIG 1 -0.666 -1.008 -3.124 0.00 0.00 +0.127 C BRANCH 15 16 ATOM 16 C LIG 1 -0.319 -2.492 -3.262 0.00 0.00 +0.024 C ATOM 17 C LIG 1 0.125 -2.839 -4.684 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -1.479 -3.388 -2.828 0.00 0.00 +0.002 C ENDBRANCH 15 16 ENDBRANCH 7 15 TORSDOF 4 ENDMDL MODEL 2899 REMARK Name = DCSD003222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.727 0.214 -1.192 0.00 0.00 +0.097 C ATOM 2 C LIG 1 -0.781 -0.976 -1.175 0.00 0.00 +0.031 C ATOM 3 C LIG 1 0.317 -0.736 -0.194 0.00 0.00 +0.082 A ATOM 4 N LIG 1 1.284 -1.540 0.068 0.00 0.00 -0.250 N ATOM 5 N LIG 1 2.202 -1.000 1.088 0.00 0.00 -0.151 NA ATOM 6 C LIG 1 1.675 0.178 1.384 0.00 0.00 +0.191 A ATOM 7 C LIG 1 0.457 0.444 0.612 0.00 0.00 +0.056 A ATOM 8 C LIG 1 -0.435 1.425 0.512 0.00 0.00 +0.035 C ATOM 9 C LIG 1 -1.544 1.297 -0.409 0.00 0.00 +0.150 C ATOM 10 F LIG 1 -2.411 2.333 -0.457 0.00 0.00 -0.203 F ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 2.196 1.051 2.299 0.00 0.00 -0.105 N ATOM 12 H LIG 1 3.028 0.792 2.780 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 1.726 1.914 2.451 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 14 ATOM 14 C LIG 1 -2.849 0.171 -2.072 0.00 0.00 +0.103 C ATOM 15 N LIG 1 -3.761 0.137 -2.788 0.00 0.00 -0.191 NA ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 1.591 -2.861 -0.479 0.00 0.00 +0.127 C BRANCH 16 17 ATOM 17 C LIG 1 1.563 -3.920 0.625 0.00 0.00 +0.024 C ATOM 18 C LIG 1 1.988 -5.293 0.104 0.00 0.00 +0.002 C ATOM 19 C LIG 1 0.192 -4.002 1.297 0.00 0.00 +0.002 C ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 4 ENDMDL MODEL 2900 REMARK Name = DCSD003223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.277 -2.085 -3.274 0.00 0.00 +0.097 A ATOM 2 C LIG 1 7.394 -1.421 -2.768 0.00 0.00 +0.150 A ATOM 3 F LIG 1 8.564 -1.452 -3.424 0.00 0.00 -0.203 F ATOM 4 C LIG 1 7.303 -0.715 -1.569 0.00 0.00 +0.042 A ATOM 5 C LIG 1 6.093 -0.673 -0.875 0.00 0.00 +0.086 A ATOM 6 C LIG 1 4.976 -1.337 -1.381 0.00 0.00 +0.076 A ATOM 7 C LIG 1 5.067 -2.043 -2.580 0.00 0.00 +0.029 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 6.368 -2.809 -4.503 0.00 0.00 +0.103 C ATOM 9 N LIG 1 6.441 -3.397 -5.501 0.00 0.00 -0.191 NA ENDBRANCH 1 8 BRANCH 6 10 ATOM 10 N LIG 1 3.779 -1.312 -0.722 0.00 0.00 -0.237 N ATOM 11 H LIG 1 3.671 -0.818 0.138 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 2.576 -2.006 -1.233 0.00 0.00 +0.112 C BRANCH 12 13 ATOM 13 C LIG 1 1.358 -1.772 -0.332 0.00 0.00 +0.022 C ATOM 14 C LIG 1 0.924 -0.306 -0.323 0.00 0.00 +0.002 C ATOM 15 C LIG 1 1.585 -2.275 1.094 0.00 0.00 +0.002 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 6 10 BRANCH 5 16 ATOM 16 C LIG 1 6.030 0.059 0.354 0.00 0.00 +0.102 C ATOM 17 N LIG 1 5.979 0.653 1.350 0.00 0.00 -0.191 NA ENDBRANCH 5 16 TORSDOF 5 ENDMDL MODEL 2901 REMARK Name = DCSD003224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.110 -0.862 2.903 0.00 0.00 +0.097 A ATOM 2 C LIG 1 3.295 0.513 3.052 0.00 0.00 +0.150 A ATOM 3 F LIG 1 3.144 1.098 4.249 0.00 0.00 -0.203 F ATOM 4 C LIG 1 3.643 1.293 1.949 0.00 0.00 +0.042 A ATOM 5 C LIG 1 3.805 0.699 0.698 0.00 0.00 +0.086 A ATOM 6 C LIG 1 3.620 -0.676 0.549 0.00 0.00 +0.082 A ATOM 7 C LIG 1 3.272 -1.456 1.652 0.00 0.00 +0.030 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.753 -1.664 4.031 0.00 0.00 +0.103 C ATOM 9 N LIG 1 2.464 -2.315 4.947 0.00 0.00 -0.191 NA ENDBRANCH 1 8 BRANCH 5 10 ATOM 10 C LIG 1 4.162 1.526 -0.416 0.00 0.00 +0.102 C ATOM 11 N LIG 1 4.452 2.196 -1.318 0.00 0.00 -0.191 NA ENDBRANCH 5 10 BRANCH 6 12 ATOM 12 N LIG 1 3.779 -1.312 -0.722 0.00 0.00 -0.176 N BRANCH 12 13 ATOM 13 N LIG 1 4.963 -1.253 -1.383 0.00 0.00 +0.050 NA ATOM 14 O LIG 1 4.982 -1.839 -2.471 0.00 0.00 -0.126 OA ENDBRANCH 12 13 BRANCH 12 15 ATOM 15 C LIG 1 2.576 -2.006 -1.233 0.00 0.00 +0.119 C BRANCH 15 16 ATOM 16 C LIG 1 1.606 -1.035 -1.917 0.00 0.00 +0.022 C ATOM 17 C LIG 1 0.305 -1.722 -2.334 0.00 0.00 +0.002 C ATOM 18 C LIG 1 2.244 -0.321 -3.110 0.00 0.00 +0.002 C ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 6 12 TORSDOF 6 ENDMDL MODEL 2902 REMARK Name = DCSD003225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.099 A ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.150 A ATOM 3 F LIG 1 -0.267 0.062 2.616 0.00 0.00 -0.203 F ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.044 A ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.105 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.156 A ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.051 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -0.253 0.145 -0.181 0.00 0.00 +0.103 C ATOM 9 N LIG 1 -1.114 0.638 -0.784 0.00 0.00 -0.191 NA ENDBRANCH 1 8 BRANCH 5 10 ATOM 10 C LIG 1 3.931 -2.256 2.760 0.00 0.00 +0.104 C ATOM 11 N LIG 1 4.785 -2.746 3.374 0.00 0.00 -0.191 NA ENDBRANCH 5 10 BRANCH 6 12 ATOM 12 O LIG 1 3.963 -2.185 -0.076 0.00 0.00 -0.451 OA BRANCH 12 13 ATOM 13 C LIG 1 4.704 -1.354 -0.898 0.00 0.00 +0.173 A ATOM 14 C LIG 1 4.790 -1.619 -2.264 0.00 0.00 +0.177 A ATOM 15 F LIG 1 4.156 -2.677 -2.789 0.00 0.00 -0.201 F ATOM 16 C LIG 1 5.537 -0.780 -3.092 0.00 0.00 +0.062 A ATOM 17 C LIG 1 6.198 0.323 -2.552 0.00 0.00 +0.143 A ATOM 18 F LIG 1 6.914 1.129 -3.347 0.00 0.00 -0.204 F ATOM 19 C LIG 1 6.112 0.588 -1.185 0.00 0.00 +0.033 A ATOM 20 C LIG 1 5.365 -0.251 -0.358 0.00 0.00 +0.042 A ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 4 ENDMDL MODEL 2903 REMARK Name = DCSD003226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.082 A ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.068 A ATOM 3 CL LIG 1 -0.550 0.211 2.840 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.025 A ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.104 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.156 A ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.049 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -0.236 0.137 -0.217 0.00 0.00 +0.101 C ATOM 9 N LIG 1 -1.080 0.623 -0.848 0.00 0.00 -0.191 NA ENDBRANCH 1 8 BRANCH 5 10 ATOM 10 C LIG 1 3.932 -2.257 2.759 0.00 0.00 +0.103 C ATOM 11 N LIG 1 4.785 -2.748 3.373 0.00 0.00 -0.191 NA ENDBRANCH 5 10 BRANCH 6 12 ATOM 12 O LIG 1 3.964 -2.184 -0.075 0.00 0.00 -0.451 OA BRANCH 12 13 ATOM 13 C LIG 1 3.679 -3.212 -0.956 0.00 0.00 +0.173 A ATOM 14 C LIG 1 3.987 -3.077 -2.310 0.00 0.00 +0.177 A ATOM 15 F LIG 1 4.559 -1.954 -2.764 0.00 0.00 -0.201 F ATOM 16 C LIG 1 3.700 -4.115 -3.197 0.00 0.00 +0.062 A ATOM 17 C LIG 1 3.106 -5.287 -2.730 0.00 0.00 +0.143 A ATOM 18 F LIG 1 2.832 -6.285 -3.581 0.00 0.00 -0.204 F ATOM 19 C LIG 1 2.798 -5.422 -1.376 0.00 0.00 +0.033 A ATOM 20 C LIG 1 3.085 -4.385 -0.489 0.00 0.00 +0.042 A ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 4 ENDMDL MODEL 2904 REMARK Name = DCSD003227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.676 1.985 -0.101 0.00 0.00 +0.104 C ATOM 2 C LIG 1 -0.424 1.355 -0.940 0.00 0.00 +0.032 C ATOM 3 C LIG 1 -0.598 -0.075 -0.558 0.00 0.00 +0.082 A ATOM 4 N LIG 1 -1.448 -0.889 -1.078 0.00 0.00 -0.250 N ATOM 5 N LIG 1 -1.372 -2.242 -0.482 0.00 0.00 -0.153 NA ATOM 6 C LIG 1 -0.414 -2.089 0.398 0.00 0.00 +0.165 A ATOM 7 C LIG 1 0.164 -0.756 0.452 0.00 0.00 +0.054 A ATOM 8 C LIG 1 1.107 -0.103 1.126 0.00 0.00 +0.043 C ATOM 9 C LIG 1 1.366 1.300 0.840 0.00 0.00 +0.155 C ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 0.044 -3.063 1.222 0.00 0.00 -0.184 N ATOM 11 C LIG 1 -0.741 -3.728 2.152 0.00 0.00 +0.260 C ATOM 12 O LIG 1 -1.922 -3.598 2.417 0.00 0.00 -0.269 OA ATOM 13 C LIG 1 0.143 -4.685 2.816 0.00 0.00 +0.059 A ATOM 14 C LIG 1 1.409 -4.558 2.264 0.00 0.00 +0.059 A ATOM 15 C LIG 1 2.470 -5.333 2.684 0.00 0.00 +0.005 A ATOM 16 C LIG 1 2.219 -6.261 3.699 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.933 -6.390 4.261 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -0.128 -5.594 3.818 0.00 0.00 +0.005 A ATOM 19 C LIG 1 1.354 -3.516 1.238 0.00 0.00 +0.260 C ATOM 20 O LIG 1 2.312 -3.170 0.571 0.00 0.00 -0.269 OA ENDBRANCH 6 10 BRANCH 1 21 ATOM 21 C LIG 1 0.962 3.363 -0.351 0.00 0.00 +0.103 C ATOM 22 N LIG 1 1.194 4.481 -0.554 0.00 0.00 -0.191 NA ENDBRANCH 1 21 BRANCH 4 23 ATOM 23 C LIG 1 -2.449 -0.707 -2.129 0.00 0.00 +0.127 C BRANCH 23 24 ATOM 24 C LIG 1 -3.856 -0.955 -1.582 0.00 0.00 +0.024 C ATOM 25 C LIG 1 -4.914 -0.880 -2.684 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -4.198 0.005 -0.443 0.00 0.00 +0.002 C ENDBRANCH 23 24 ENDBRANCH 4 23 BRANCH 9 27 ATOM 27 O LIG 1 2.371 1.829 1.623 0.00 0.00 -0.451 OA BRANCH 27 28 ATOM 28 C LIG 1 3.602 1.247 1.524 0.00 0.00 +0.173 A ATOM 29 C LIG 1 4.198 0.675 2.648 0.00 0.00 +0.177 A ATOM 30 F LIG 1 3.567 0.693 3.830 0.00 0.00 -0.201 F ATOM 31 C LIG 1 5.456 0.080 2.544 0.00 0.00 +0.062 A ATOM 32 C LIG 1 6.117 0.058 1.316 0.00 0.00 +0.143 A ATOM 33 F LIG 1 7.324 -0.515 1.216 0.00 0.00 -0.204 F ATOM 34 C LIG 1 5.521 0.629 0.192 0.00 0.00 +0.033 A ATOM 35 C LIG 1 4.264 1.224 0.296 0.00 0.00 +0.042 A ENDBRANCH 27 28 ENDBRANCH 9 27 TORSDOF 6 ENDMDL MODEL 2905 REMARK Name = DCSD003228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.098 A ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.150 A ATOM 3 F LIG 1 -0.266 0.063 2.617 0.00 0.00 -0.203 F ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.039 A ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.105 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.147 A ATOM 7 F LIG 1 3.953 -2.179 -0.050 0.00 0.00 -0.204 F ATOM 8 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.042 A ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -0.252 0.145 -0.181 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -1.112 0.639 -0.784 0.00 0.00 -0.191 NA ENDBRANCH 1 9 BRANCH 5 11 ATOM 11 C LIG 1 3.956 -2.271 2.757 0.00 0.00 +0.344 C ATOM 12 O LIG 1 4.641 -3.219 2.351 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 4.123 -1.674 3.977 0.00 0.00 -0.445 OA BRANCH 13 14 ATOM 14 C LIG 1 5.159 -2.196 4.816 0.00 0.00 +0.209 C ATOM 15 C LIG 1 5.187 -1.411 6.111 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 5 11 TORSDOF 4 ENDMDL MODEL 2906 REMARK Name = DCSD003229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.772 1.369 -0.329 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -0.717 2.317 0.453 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 0.060 0.250 -0.268 0.00 0.00 -0.238 N ATOM 4 C LIG 1 1.160 0.182 0.697 0.00 0.00 +0.161 C ATOM 5 C LIG 1 1.151 -1.181 1.424 0.00 0.00 +0.289 C ATOM 6 O LIG 1 1.192 -2.223 0.424 0.00 0.00 -0.325 OA ATOM 7 C LIG 1 0.045 -2.191 -0.432 0.00 0.00 +0.167 C ATOM 8 O LIG 1 2.257 -1.258 2.141 0.00 0.00 -0.188 OA ATOM 9 C LIG 1 -0.006 -0.878 -1.199 0.00 0.00 +0.129 C ENDROOT BRANCH 1 10 ATOM 10 O LIG 1 -1.666 1.305 -1.364 0.00 0.00 -0.442 OA BRANCH 10 11 ATOM 11 C LIG 1 -2.558 2.418 -1.498 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -3.392 2.529 -0.223 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -3.454 2.148 -2.705 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -1.727 3.682 -1.718 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 2 ENDMDL MODEL 2907 REMARK Name = DCSD003230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.007 0.097 -1.907 0.00 0.00 +0.001 A ATOM 2 C LIG 1 0.041 -0.393 -1.013 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -0.870 -1.378 -1.411 0.00 0.00 +0.031 A ATOM 4 BR LIG 1 -2.154 -2.009 -0.175 0.00 0.00 -0.049 Br ATOM 5 C LIG 1 -0.798 -1.862 -2.707 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -1.663 -2.906 -3.336 0.00 0.00 +0.035 C ATOM 7 C LIG 1 -1.122 -3.028 -4.771 0.00 0.00 +0.074 C ATOM 8 C LIG 1 0.016 -2.040 -4.854 0.00 0.00 +0.173 C ATOM 9 O LIG 1 0.713 -1.824 -5.829 0.00 0.00 -0.291 OA ATOM 10 C LIG 1 0.166 -1.365 -3.575 0.00 0.00 +0.031 A ATOM 11 C LIG 1 1.078 -0.392 -3.212 0.00 0.00 +0.003 A ENDROOT TORSDOF 0 ENDMDL MODEL 2908 REMARK Name = DCSD003231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.669 -0.836 -1.086 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -0.667 -2.058 -1.212 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -0.066 -0.157 -0.039 0.00 0.00 -0.243 N ATOM 4 C LIG 1 0.560 -0.830 1.101 0.00 0.00 +0.113 C ATOM 5 C LIG 1 0.679 0.280 2.152 0.00 0.00 +0.043 C ATOM 6 C LIG 1 0.874 1.540 1.305 0.00 0.00 +0.113 C ATOM 7 C LIG 1 -0.059 1.295 0.124 0.00 0.00 +0.116 C ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 0.562 2.759 2.028 0.00 0.00 -0.131 NA ATOM 9 H LIG 1 0.824 2.822 2.992 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 0.286 3.566 1.505 0.00 0.00 +0.000 HD ENDBRANCH 6 8 BRANCH 1 11 ATOM 11 O LIG 1 -1.274 0.019 -1.969 0.00 0.00 -0.442 OA BRANCH 11 12 ATOM 12 C LIG 1 -1.929 -0.594 -3.086 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -0.890 -1.373 -3.892 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -2.537 0.523 -3.932 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -3.020 -1.525 -2.559 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 C LIG 1 1.917 -1.422 0.726 0.00 0.00 +0.202 C BRANCH 16 17 ATOM 17 O LIG 1 1.706 -2.699 0.152 0.00 0.00 -0.219 OA ATOM 18 H LIG 1 2.581 -3.056 -0.079 0.00 0.00 +0.000 HD ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 5 ENDMDL MODEL 2909 REMARK Name = DCSD003232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.078 -0.392 -3.212 0.00 0.00 +0.035 A ATOM 2 C LIG 1 1.007 0.097 -1.907 0.00 0.00 +0.168 A ATOM 3 F LIG 1 1.867 1.040 -1.502 0.00 0.00 -0.202 F ATOM 4 C LIG 1 0.041 -0.393 -1.013 0.00 0.00 +0.167 A ATOM 5 F LIG 1 -0.009 0.091 0.236 0.00 0.00 -0.202 F ATOM 6 C LIG 1 -0.870 -1.378 -1.411 0.00 0.00 +0.028 A ATOM 7 C LIG 1 -0.798 -1.862 -2.707 0.00 0.00 -0.017 A ATOM 8 C LIG 1 -1.663 -2.906 -3.336 0.00 0.00 +0.035 C ATOM 9 C LIG 1 -1.122 -3.028 -4.771 0.00 0.00 +0.074 C ATOM 10 C LIG 1 0.016 -2.040 -4.854 0.00 0.00 +0.173 C ATOM 11 O LIG 1 0.713 -1.824 -5.829 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 0.166 -1.365 -3.575 0.00 0.00 +0.033 A ENDROOT TORSDOF 0 ENDMDL MODEL 2910 REMARK Name = DCSD003233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.037 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.139 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.889 -2.232 2.705 0.00 0.00 -0.471 OA ATOM 8 C LIG 1 4.961 -2.799 1.954 0.00 0.00 +0.253 C ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 C LIG 1 -0.361 0.113 2.657 0.00 0.00 +0.022 C ATOM 10 C LIG 1 -1.627 0.178 2.195 0.00 0.00 +0.153 C BRANCH 10 11 ATOM 11 S LIG 1 -2.811 0.922 3.199 0.00 0.00 +0.115 S ATOM 12 O LIG 1 -3.134 0.028 4.296 0.00 0.00 -0.142 OA ATOM 13 O LIG 1 -2.425 2.300 3.453 0.00 0.00 -0.142 OA BRANCH 11 14 ATOM 14 O LIG 1 -4.064 0.923 2.148 0.00 0.00 -0.221 OA BRANCH 14 15 ATOM 15 C LIG 1 -5.310 1.467 2.559 0.00 0.00 +0.175 C ATOM 16 C LIG 1 -6.299 1.352 1.419 0.00 0.00 +0.037 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 5 9 TORSDOF 5 ENDMDL MODEL 2911 REMARK Name = DCSD003234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.022 C ATOM 2 C LIG 1 4.048 -3.446 -0.676 0.00 0.00 +0.153 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.751 -0.246 0.604 0.00 0.00 +0.001 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.002 A ATOM 5 C LIG 1 2.012 -2.443 1.286 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.933 -1.871 1.960 0.00 0.00 +0.011 A ATOM 7 C LIG 1 0.763 -0.486 1.956 0.00 0.00 +0.058 A ATOM 8 CL LIG 1 -0.568 0.221 2.787 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 1.673 0.326 1.278 0.00 0.00 +0.011 A ENDBRANCH 1 4 BRANCH 2 10 ATOM 10 S LIG 1 5.490 -3.955 -1.466 0.00 0.00 +0.115 S ATOM 11 O LIG 1 5.629 -3.228 -2.716 0.00 0.00 -0.142 OA ATOM 12 O LIG 1 6.577 -3.989 -0.503 0.00 0.00 -0.142 OA BRANCH 10 13 ATOM 13 O LIG 1 5.056 -5.494 -1.809 0.00 0.00 -0.221 OA BRANCH 13 14 ATOM 14 C LIG 1 5.976 -6.335 -2.490 0.00 0.00 +0.175 C ATOM 15 C LIG 1 5.345 -7.697 -2.688 0.00 0.00 +0.037 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 2 10 TORSDOF 4 ENDMDL MODEL 2912 REMARK Name = DCSD003235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.018 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.029 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.173 A ATOM 5 F LIG 1 1.764 -1.102 4.015 0.00 0.00 -0.201 F ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.166 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.039 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.073 -2.244 -0.112 0.00 0.00 +0.049 C ATOM 9 C LIG 1 4.871 -1.401 -1.063 0.00 0.00 +0.165 C ATOM 10 C LIG 1 5.469 -1.825 0.246 0.00 0.00 +0.033 C BRANCH 9 11 ATOM 11 S LIG 1 5.525 -2.372 -2.441 0.00 0.00 +0.119 S ATOM 12 O LIG 1 6.803 -1.720 -2.674 0.00 0.00 -0.144 OA ATOM 13 O LIG 1 4.506 -2.161 -3.455 0.00 0.00 -0.144 OA ATOM 14 O LIG 1 5.582 -3.702 -1.859 0.00 0.00 -0.047 OA ENDBRANCH 9 11 ENDBRANCH 2 8 BRANCH 6 15 ATOM 15 O LIG 1 -0.289 0.076 2.610 0.00 0.00 -0.469 OA ATOM 16 C LIG 1 -1.312 0.666 1.810 0.00 0.00 +0.253 C ENDBRANCH 6 15 TORSDOF 3 ENDMDL MODEL 2913 REMARK Name = DCSD003236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.021 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.073 -2.244 -0.111 0.00 0.00 +0.049 C ATOM 8 C LIG 1 4.404 -3.687 0.136 0.00 0.00 +0.165 C ATOM 9 C LIG 1 3.813 -3.267 -1.178 0.00 0.00 +0.033 C BRANCH 8 10 ATOM 10 S LIG 1 6.177 -4.009 -0.002 0.00 0.00 +0.119 S ATOM 11 O LIG 1 6.187 -5.345 -0.573 0.00 0.00 -0.144 OA ATOM 12 O LIG 1 6.601 -3.903 1.384 0.00 0.00 -0.144 OA ATOM 13 O LIG 1 6.600 -2.934 -0.884 0.00 0.00 -0.047 OA ENDBRANCH 8 10 ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 O LIG 1 -0.287 0.077 2.612 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 -0.267 0.021 4.038 0.00 0.00 +0.253 C ENDBRANCH 5 14 TORSDOF 3 ENDMDL MODEL 2914 REMARK Name = DCSD003237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.505 1.130 0.099 0.00 0.00 +0.164 C ATOM 2 C LIG 1 -0.486 0.365 0.943 0.00 0.00 +0.278 C ATOM 3 O LIG 1 -1.031 0.815 1.942 0.00 0.00 -0.266 OA ATOM 4 N LIG 1 -0.858 -1.145 0.543 0.00 0.00 -0.272 N ATOM 5 C LIG 1 -0.519 -1.513 -0.645 0.00 0.00 +0.086 C ATOM 6 C LIG 1 0.170 -0.659 -1.628 0.00 0.00 +0.062 C ATOM 7 C LIG 1 0.642 0.541 -1.271 0.00 0.00 +0.211 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -1.520 -2.051 1.423 0.00 0.00 +0.067 A ATOM 9 C LIG 1 -1.342 -1.939 2.802 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -1.990 -2.826 3.662 0.00 0.00 +0.031 A ATOM 11 C LIG 1 -2.815 -3.824 3.144 0.00 0.00 +0.140 A ATOM 12 F LIG 1 -3.437 -4.675 3.970 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -2.993 -3.935 1.765 0.00 0.00 +0.031 A ATOM 14 C LIG 1 -2.346 -3.049 0.904 0.00 0.00 +0.020 A ENDBRANCH 4 8 BRANCH 1 15 ATOM 15 C LIG 1 1.808 1.157 0.776 0.00 0.00 +0.108 C ATOM 16 N LIG 1 2.837 1.179 1.311 0.00 0.00 -0.191 NA ENDBRANCH 1 15 BRANCH 7 17 ATOM 17 O LIG 1 1.289 1.359 -2.181 0.00 0.00 -0.286 OA ATOM 18 H LIG 1 1.323 0.924 -3.037 0.00 0.00 +0.000 HD ENDBRANCH 7 17 TORSDOF 3 ENDMDL MODEL 2915 REMARK Name = DCSD003238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.505 1.130 0.099 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -0.486 0.365 0.943 0.00 0.00 +0.277 C ATOM 3 O LIG 1 -1.031 0.815 1.942 0.00 0.00 -0.266 OA ATOM 4 N LIG 1 -0.858 -1.145 0.543 0.00 0.00 -0.272 N ATOM 5 C LIG 1 -0.519 -1.513 -0.645 0.00 0.00 +0.086 C ATOM 6 C LIG 1 0.170 -0.659 -1.628 0.00 0.00 +0.057 C ATOM 7 C LIG 1 0.642 0.541 -1.271 0.00 0.00 +0.154 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -1.520 -2.051 1.423 0.00 0.00 +0.067 A ATOM 9 C LIG 1 -1.342 -1.939 2.802 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -1.990 -2.826 3.662 0.00 0.00 +0.031 A ATOM 11 C LIG 1 -2.815 -3.824 3.144 0.00 0.00 +0.140 A ATOM 12 F LIG 1 -3.437 -4.675 3.970 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -2.993 -3.935 1.765 0.00 0.00 +0.031 A ATOM 14 C LIG 1 -2.346 -3.049 0.904 0.00 0.00 +0.020 A ENDBRANCH 4 8 BRANCH 1 15 ATOM 15 C LIG 1 1.808 1.157 0.776 0.00 0.00 +0.108 C ATOM 16 N LIG 1 2.837 1.179 1.311 0.00 0.00 -0.191 NA ENDBRANCH 1 15 BRANCH 7 17 ATOM 17 O LIG 1 1.289 1.359 -2.181 0.00 0.00 -0.475 OA BRANCH 17 18 ATOM 18 C LIG 1 0.404 2.218 -2.853 0.00 0.00 +0.206 C ATOM 19 C LIG 1 1.189 3.074 -3.825 0.00 0.00 +0.051 C ENDBRANCH 17 18 ENDBRANCH 7 17 TORSDOF 4 ENDMDL MODEL 2916 REMARK Name = DCSD003239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.084 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.205 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.115 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.205 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.084 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.202 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.965 -2.185 -0.070 0.00 0.00 -0.286 OA ATOM 8 H LIG 1 3.835 -2.083 -1.026 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 3 9 ATOM 9 C LIG 1 3.961 -2.274 2.756 0.00 0.00 +0.209 C ATOM 10 O LIG 1 4.634 -1.615 3.570 0.00 0.00 -0.288 OA BRANCH 9 11 ATOM 11 C LIG 1 4.279 -3.759 2.548 0.00 0.00 +0.211 C BRANCH 11 12 ATOM 12 O LIG 1 4.832 -4.331 3.719 0.00 0.00 -0.343 OA ATOM 13 C LIG 1 5.132 -5.711 3.540 0.00 0.00 +0.175 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 3 9 BRANCH 4 14 ATOM 14 O LIG 1 1.738 -1.089 4.037 0.00 0.00 -0.286 OA ATOM 15 H LIG 1 2.519 -1.531 4.404 0.00 0.00 +0.000 HD ENDBRANCH 4 14 BRANCH 6 16 ATOM 16 O LIG 1 -0.204 0.117 -0.142 0.00 0.00 -0.286 OA ATOM 17 H LIG 1 -0.876 0.469 0.463 0.00 0.00 +0.000 HD ENDBRANCH 6 16 TORSDOF 6 ENDMDL MODEL 2917 REMARK Name = DCSD003240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.515 -0.778 4.897 0.00 0.00 +0.039 A ATOM 2 C LIG 1 0.485 -0.956 6.280 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -0.673 -0.655 6.998 0.00 0.00 +0.018 A ATOM 4 C LIG 1 -1.801 -0.177 6.332 0.00 0.00 +0.089 A ATOM 5 C LIG 1 -1.771 0.001 4.948 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -0.614 -0.299 4.231 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.972 0.128 7.057 0.00 0.00 -0.128 N ATOM 8 H LIG 1 -2.965 0.040 8.053 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -3.758 0.514 6.574 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 1 10 ATOM 10 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.196 C ATOM 11 O LIG 1 1.872 -2.256 3.696 0.00 0.00 -0.287 OA BRANCH 10 15 ATOM 12 C LIG 1 4.800 1.769 3.417 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.662 2.124 4.141 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.661 1.181 4.375 0.00 0.00 +0.003 A ATOM 15 C LIG 1 2.798 -0.117 3.885 0.00 0.00 +0.039 A ATOM 16 C LIG 1 3.936 -0.473 3.161 0.00 0.00 +0.003 A ATOM 17 C LIG 1 4.937 0.470 2.926 0.00 0.00 +0.000 A ENDBRANCH 10 15 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 2918 REMARK Name = DCSD003241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.161 0.806 1.789 0.00 0.00 -0.386 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.360 0.114 2.658 0.00 0.00 +0.348 C ATOM 3 O LIG 1 -0.553 -0.004 3.874 0.00 0.00 -0.244 OA BRANCH 2 9 ATOM 4 C LIG 1 2.351 -0.478 0.140 0.00 0.00 +0.003 A ATOM 5 C LIG 1 2.888 -1.681 0.599 0.00 0.00 +0.030 A ATOM 6 C LIG 1 2.358 -2.293 1.734 0.00 0.00 +0.140 A ATOM 7 F LIG 1 2.874 -3.448 2.175 0.00 0.00 -0.204 F ATOM 8 C LIG 1 1.290 -1.704 2.411 0.00 0.00 +0.036 A ATOM 9 C LIG 1 0.753 -0.501 1.952 0.00 0.00 +0.078 A ATOM 10 C LIG 1 1.283 0.112 0.817 0.00 0.00 +0.007 A ENDBRANCH 2 9 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -2.270 1.429 2.268 0.00 0.00 +0.348 C ATOM 12 O LIG 1 -2.671 1.458 3.421 0.00 0.00 -0.244 OA BRANCH 11 13 ATOM 13 C LIG 1 -2.965 2.131 1.160 0.00 0.00 +0.078 A ATOM 14 C LIG 1 -3.680 3.301 1.416 0.00 0.00 +0.036 A ATOM 15 C LIG 1 -4.333 3.961 0.376 0.00 0.00 +0.140 A ATOM 16 F LIG 1 -5.019 5.085 0.622 0.00 0.00 -0.204 F ATOM 17 C LIG 1 -4.271 3.452 -0.921 0.00 0.00 +0.030 A ATOM 18 C LIG 1 -3.556 2.282 -1.178 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -2.903 1.621 -0.137 0.00 0.00 +0.007 A ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 2919 REMARK Name = DCSD003242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.294 1.306 3.883 0.00 0.00 +0.223 C ATOM 2 O LIG 1 -1.220 1.260 4.477 0.00 0.00 -0.287 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -3.567 1.291 4.660 0.00 0.00 +0.116 A ATOM 4 C LIG 1 -3.864 0.211 5.491 0.00 0.00 +0.205 A ATOM 5 C LIG 1 -5.055 0.197 6.218 0.00 0.00 +0.084 A ATOM 6 C LIG 1 -5.948 1.264 6.114 0.00 0.00 +0.202 A ATOM 7 C LIG 1 -5.651 2.344 5.283 0.00 0.00 +0.084 A ATOM 8 C LIG 1 -4.460 2.357 4.556 0.00 0.00 +0.205 A BRANCH 4 9 ATOM 9 O LIG 1 -3.006 -0.841 5.608 0.00 0.00 -0.286 OA ATOM 10 H LIG 1 -2.225 -0.699 5.051 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 6 11 ATOM 11 O LIG 1 -7.110 1.250 6.823 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 -7.172 0.438 7.350 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 8 13 ATOM 13 O LIG 1 -4.189 3.423 3.750 0.00 0.00 -0.286 OA ATOM 14 H LIG 1 -4.911 4.069 3.796 0.00 0.00 +0.000 HD ENDBRANCH 8 13 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 C LIG 1 -2.365 1.375 2.370 0.00 0.00 +0.277 C BRANCH 15 16 ATOM 16 O LIG 1 -1.215 0.744 1.796 0.00 0.00 -0.437 OA BRANCH 16 17 ATOM 17 C LIG 1 -1.137 0.727 0.430 0.00 0.00 +0.342 C ATOM 18 O LIG 1 -1.992 1.218 -0.319 0.00 0.00 -0.245 OA BRANCH 17 24 ATOM 19 C LIG 1 2.133 -1.102 0.457 0.00 0.00 +0.003 A ATOM 20 C LIG 1 2.388 -1.220 -0.909 0.00 0.00 +0.030 A ATOM 21 C LIG 1 1.485 -0.699 -1.835 0.00 0.00 +0.140 A ATOM 22 F LIG 1 1.730 -0.812 -3.147 0.00 0.00 -0.204 F ATOM 23 C LIG 1 0.327 -0.059 -1.395 0.00 0.00 +0.036 A ATOM 24 C LIG 1 0.071 0.059 -0.029 0.00 0.00 +0.078 A ATOM 25 C LIG 1 0.974 -0.463 0.898 0.00 0.00 +0.007 A ENDBRANCH 17 24 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 2920 REMARK Name = DCSD003243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.810 -0.320 -0.457 0.00 0.00 +0.069 C ATOM 2 C LIG 1 1.834 0.657 0.472 0.00 0.00 +0.012 C ATOM 3 C LIG 1 0.606 1.238 1.127 0.00 0.00 +0.022 C ATOM 4 C LIG 1 -0.637 0.582 0.608 0.00 0.00 +0.104 C ATOM 5 N LIG 1 -1.869 0.842 0.960 0.00 0.00 -0.148 NA ATOM 6 N LIG 1 -2.740 -0.045 0.188 0.00 0.00 -0.146 NA ATOM 7 C LIG 1 -1.990 -0.783 -0.578 0.00 0.00 +0.124 C ATOM 8 C LIG 1 -0.592 -0.467 -0.395 0.00 0.00 +0.041 C ATOM 9 C LIG 1 0.556 -0.900 -0.905 0.00 0.00 +0.013 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 3.023 -0.804 -1.020 0.00 0.00 +0.100 C ATOM 11 N LIG 1 4.013 -1.198 -1.479 0.00 0.00 -0.191 NA ENDBRANCH 1 10 TORSDOF 1 ENDMDL MODEL 2921 REMARK Name = DCSD003244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.009 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.036 -2.224 -0.088 0.00 0.00 +0.070 A ATOM 8 S LIG 1 5.639 -1.662 0.155 0.00 0.00 +0.037 S ATOM 9 N LIG 1 6.293 -2.764 -0.924 0.00 0.00 -0.109 NA ATOM 10 N LIG 1 5.379 -3.549 -1.473 0.00 0.00 -0.139 NA ATOM 11 C LIG 1 4.108 -3.251 -1.008 0.00 0.00 +0.131 A ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.128 N ATOM 13 H LIG 1 -0.322 0.116 3.636 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -1.039 0.560 2.110 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 2922 REMARK Name = DCSD003245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.880 -1.671 -1.624 0.00 0.00 +0.079 C ATOM 2 N LIG 1 0.661 -0.408 -1.404 0.00 0.00 -0.158 NA ATOM 3 C LIG 1 0.566 -2.782 -0.641 0.00 0.00 +0.054 C ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 0.654 -2.343 -4.020 0.00 0.00 +0.003 A ATOM 5 C LIG 1 1.479 -2.055 -2.933 0.00 0.00 +0.015 A ATOM 6 C LIG 1 2.865 -2.127 -3.070 0.00 0.00 +0.003 A ATOM 7 C LIG 1 3.427 -2.486 -4.296 0.00 0.00 +0.018 A ATOM 8 C LIG 1 2.602 -2.774 -5.383 0.00 0.00 +0.089 A ATOM 9 C LIG 1 1.216 -2.703 -5.245 0.00 0.00 +0.018 A BRANCH 8 10 ATOM 10 N LIG 1 3.170 -3.138 -6.622 0.00 0.00 -0.128 N ATOM 11 H LIG 1 4.162 -3.231 -6.695 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.567 -3.387 -7.380 0.00 0.00 +0.000 HD ENDBRANCH 8 10 ENDBRANCH 1 5 BRANCH 2 13 ATOM 13 N LIG 1 0.990 0.471 -2.372 0.00 0.00 -0.042 N ATOM 14 H LIG 1 1.395 0.150 -3.243 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 0.766 1.813 -2.158 0.00 0.00 +0.443 C ATOM 16 O LIG 1 0.281 2.302 -1.142 0.00 0.00 -0.223 OA BRANCH 15 17 ATOM 17 O LIG 1 1.165 2.528 -3.251 0.00 0.00 -0.432 OA BRANCH 17 18 ATOM 18 C LIG 1 0.989 3.946 -3.167 0.00 0.00 +0.210 C ATOM 19 C LIG 1 1.478 4.581 -4.452 0.00 0.00 +0.051 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 2 13 TORSDOF 5 ENDMDL MODEL 2923 REMARK Name = DCSD003246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.559 -0.885 0.288 0.00 0.00 +0.099 C ATOM 2 C LIG 1 1.732 -1.203 -0.280 0.00 0.00 +0.168 C ATOM 3 C LIG 1 2.421 -2.423 0.184 0.00 0.00 +0.351 C ATOM 4 O LIG 1 3.477 -2.781 -0.584 0.00 0.00 -0.417 OA ATOM 5 C LIG 1 3.640 -2.209 -1.896 0.00 0.00 +0.276 C ATOM 6 O LIG 1 3.336 -0.804 -1.981 0.00 0.00 -0.417 OA ATOM 7 C LIG 1 5.118 -2.356 -2.252 0.00 0.00 +0.091 C ATOM 8 C LIG 1 2.785 -2.982 -2.903 0.00 0.00 +0.091 C ATOM 9 O LIG 1 2.102 -3.047 1.188 0.00 0.00 -0.244 OA ATOM 10 C LIG 1 2.270 -0.300 -1.317 0.00 0.00 +0.351 C ATOM 11 O LIG 1 1.827 0.818 -1.544 0.00 0.00 -0.244 OA ENDROOT BRANCH 1 12 ATOM 12 N LIG 1 -0.021 -1.647 1.249 0.00 0.00 -0.204 N ATOM 13 H LIG 1 0.495 -2.479 1.508 0.00 0.00 +0.000 HD BRANCH 12 17 ATOM 14 C LIG 1 -3.240 -0.464 2.588 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -3.204 -1.583 3.390 0.00 0.00 +0.037 A ATOM 16 S LIG 1 -1.799 -2.523 3.117 0.00 0.00 -0.070 S ATOM 17 C LIG 1 -1.234 -1.433 1.924 0.00 0.00 +0.100 A ATOM 18 C LIG 1 -2.099 -0.376 1.738 0.00 0.00 +0.024 A ENDBRANCH 12 17 ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 2924 REMARK Name = DCSD003247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.381 2.013 0.616 0.00 0.00 +0.202 C ATOM 2 N LIG 1 -1.017 0.919 1.154 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 -0.512 -0.233 0.862 0.00 0.00 +0.094 C ATOM 4 C LIG 1 0.734 -0.371 0.051 0.00 0.00 +0.105 C ATOM 5 S LIG 1 0.500 -1.944 -0.812 0.00 0.00 -0.080 S ATOM 6 C LIG 1 -1.061 -2.379 0.022 0.00 0.00 +0.037 C ATOM 7 C LIG 1 0.912 0.804 -0.870 0.00 0.00 +0.288 C ATOM 8 O LIG 1 1.457 0.708 -1.966 0.00 0.00 -0.265 OA ATOM 9 C LIG 1 -1.137 -1.526 1.278 0.00 0.00 +0.027 C ATOM 10 N LIG 1 0.505 2.009 -0.335 0.00 0.00 -0.185 NA ENDROOT TORSDOF 0 ENDMDL MODEL 2925 REMARK Name = DCSD003248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.081 A ATOM 5 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.008 A ATOM 7 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.080 A ATOM 8 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.003 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 1.589 2.159 -0.272 0.00 0.00 +0.388 C ATOM 12 O LIG 1 2.219 1.083 0.054 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 2.189 3.285 -0.445 0.00 0.00 -0.241 OA ENDBRANCH 7 11 TORSDOF 1 ENDMDL MODEL 2926 REMARK Name = DCSD003249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.169 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.189 A ATOM 3 F LIG 1 1.747 -1.093 4.015 0.00 0.00 -0.200 F ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.175 A ATOM 5 F LIG 1 -0.268 0.064 2.612 0.00 0.00 -0.202 F ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.116 A ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.086 A ATOM 8 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.307 A ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.285 0.164 -0.202 0.00 0.00 +0.390 C ATOM 10 O LIG 1 -1.270 0.687 0.442 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 -0.219 0.169 -1.488 0.00 0.00 -0.240 OA ENDBRANCH 6 9 BRANCH 8 12 ATOM 12 N LIG 1 4.010 -2.208 -0.104 0.00 0.00 +0.082 N ATOM 13 O LIG 1 3.943 -3.414 -0.437 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 5.002 -1.492 -0.376 0.00 0.00 -0.576 OA ENDBRANCH 8 12 BRANCH 1 15 ATOM 15 N LIG 1 3.917 -2.249 2.753 0.00 0.00 -0.202 N ATOM 16 H LIG 1 4.372 -3.017 2.273 0.00 0.00 +0.000 HD BRANCH 15 20 ATOM 17 C LIG 1 5.501 -2.755 6.060 0.00 0.00 +0.031 A ATOM 18 C LIG 1 4.986 -3.019 4.791 0.00 0.00 +0.155 A ATOM 19 F LIG 1 5.022 -4.270 4.311 0.00 0.00 -0.203 F ATOM 20 C LIG 1 4.437 -1.985 4.033 0.00 0.00 +0.099 A ATOM 21 C LIG 1 4.404 -0.687 4.543 0.00 0.00 +0.025 A ATOM 22 C LIG 1 4.920 -0.423 5.812 0.00 0.00 +0.032 A ATOM 23 I LIG 1 4.872 1.509 6.573 0.00 0.00 -0.043 I ATOM 24 C LIG 1 5.468 -1.458 6.571 0.00 0.00 +0.008 A ENDBRANCH 15 20 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 2927 REMARK Name = DCSD003250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.146 1.862 1.080 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -0.624 0.646 0.609 0.00 0.00 +0.067 A ATOM 3 CL LIG 1 0.393 -0.355 -0.352 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 -1.936 0.288 0.951 0.00 0.00 +0.058 A ATOM 5 S LIG 1 -2.808 -1.132 0.531 0.00 0.00 -0.081 S ATOM 6 C LIG 1 -4.196 -0.616 1.382 0.00 0.00 +0.073 A ATOM 7 C LIG 1 -4.012 0.610 1.979 0.00 0.00 +0.029 A ATOM 8 C LIG 1 -2.710 1.143 1.737 0.00 0.00 +0.089 A ATOM 9 N LIG 1 -2.247 2.337 2.201 0.00 0.00 -0.243 NA ATOM 10 C LIG 1 -0.982 2.646 1.852 0.00 0.00 +0.100 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -5.351 -1.454 1.401 0.00 0.00 +0.241 C ATOM 12 O LIG 1 -6.412 -1.171 1.995 0.00 0.00 -0.283 OA ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 2928 REMARK Name = DCSD003251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.079 A ATOM 2 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.101 A ATOM 3 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.085 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.305 A ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.141 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.039 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.276 0.159 -0.225 0.00 0.00 +0.389 C ATOM 8 O LIG 1 -0.183 1.407 -0.522 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -1.273 -0.569 -0.585 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 4.010 -2.208 -0.103 0.00 0.00 +0.082 N ATOM 11 O LIG 1 3.943 -3.415 -0.436 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 5.002 -1.493 -0.375 0.00 0.00 -0.576 OA ENDBRANCH 4 10 BRANCH 1 13 ATOM 13 N LIG 1 -0.320 0.091 2.655 0.00 0.00 -0.210 N ATOM 14 H LIG 1 -0.746 0.873 2.169 0.00 0.00 +0.000 HD BRANCH 13 16 ATOM 15 C LIG 1 -0.918 -1.521 4.366 0.00 0.00 +0.019 A ATOM 16 C LIG 1 -0.920 -0.209 3.892 0.00 0.00 +0.098 A ATOM 17 C LIG 1 -1.518 0.803 4.643 0.00 0.00 +0.156 A ATOM 18 F LIG 1 -1.525 2.067 4.197 0.00 0.00 -0.203 F ATOM 19 C LIG 1 -2.112 0.504 5.869 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -2.110 -0.808 6.343 0.00 0.00 +0.032 A ATOM 21 I LIG 1 -2.996 -1.255 8.168 0.00 0.00 -0.042 I ATOM 22 C LIG 1 -1.513 -1.820 5.591 0.00 0.00 +0.007 A ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 5 23 ATOM 23 N LIG 1 3.915 -2.248 2.756 0.00 0.00 -0.204 N ATOM 24 H LIG 1 4.822 -2.202 2.302 0.00 0.00 +0.000 HD BRANCH 23 25 ATOM 25 C LIG 1 3.933 -2.891 4.006 0.00 0.00 +0.098 A ATOM 26 C LIG 1 5.078 -2.843 4.801 0.00 0.00 +0.156 A ATOM 27 F LIG 1 6.169 -2.186 4.384 0.00 0.00 -0.203 F ATOM 28 C LIG 1 5.093 -3.481 6.042 0.00 0.00 +0.037 A ATOM 29 C LIG 1 3.963 -4.168 6.486 0.00 0.00 +0.032 A ATOM 30 I LIG 1 3.985 -5.119 8.334 0.00 0.00 -0.042 I ATOM 31 C LIG 1 2.818 -4.216 5.691 0.00 0.00 +0.007 A ATOM 32 C LIG 1 2.803 -3.578 4.451 0.00 0.00 +0.019 A ENDBRANCH 23 25 ENDBRANCH 5 23 TORSDOF 6 ENDMDL MODEL 2929 REMARK Name = DCSD003252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.040 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.009 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.031 -2.221 -0.085 0.00 0.00 +0.203 A ATOM 8 N LIG 1 5.051 -2.804 0.553 0.00 0.00 -0.056 NA ATOM 9 O LIG 1 5.872 -3.223 -0.501 0.00 0.00 -0.337 OA ATOM 10 C LIG 1 5.243 -2.840 -1.643 0.00 0.00 +0.237 A ATOM 11 C LIG 1 5.918 -3.172 -2.905 0.00 0.00 +0.098 C ATOM 12 N LIG 1 4.107 -2.219 -1.448 0.00 0.00 -0.191 NA ENDBRANCH 2 7 BRANCH 5 13 ATOM 13 N LIG 1 -0.334 0.100 2.641 0.00 0.00 +0.081 N ATOM 14 O LIG 1 -0.353 0.070 3.895 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 -1.256 0.629 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 13 TORSDOF 2 ENDMDL MODEL 2930 REMARK Name = DCSD003253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.206 -3.567 4.495 0.00 0.00 +0.182 A ATOM 2 O LIG 1 -0.708 -2.880 3.401 0.00 0.00 -0.450 OA ATOM 3 C LIG 1 0.140 -2.065 2.696 0.00 0.00 +0.155 A ATOM 4 C LIG 1 1.484 -1.906 3.026 0.00 0.00 +0.116 A ATOM 5 C LIG 1 2.025 -2.643 4.179 0.00 0.00 +0.238 A ATOM 6 O LIG 1 3.199 -2.547 4.513 0.00 0.00 -0.283 OA ATOM 7 C LIG 1 2.301 -1.062 2.270 0.00 0.00 +0.205 A ATOM 8 C LIG 1 1.762 -0.376 1.181 0.00 0.00 +0.084 A ATOM 9 C LIG 1 0.416 -0.535 0.849 0.00 0.00 +0.202 A ATOM 10 C LIG 1 -0.397 -1.379 1.606 0.00 0.00 +0.080 A ATOM 11 C LIG 1 1.071 -3.508 4.913 0.00 0.00 +0.212 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -1.871 -5.411 4.448 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -1.219 -4.405 5.161 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -1.527 -4.192 6.505 0.00 0.00 +0.035 A ATOM 15 C LIG 1 -2.486 -4.984 7.135 0.00 0.00 +0.168 A ATOM 16 F LIG 1 -2.782 -4.779 8.425 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -3.138 -5.990 6.422 0.00 0.00 +0.167 A ATOM 18 F LIG 1 -4.060 -6.751 7.026 0.00 0.00 -0.202 F ATOM 19 C LIG 1 -2.830 -6.204 5.078 0.00 0.00 +0.032 A ENDBRANCH 1 13 BRANCH 7 20 ATOM 20 O LIG 1 3.620 -0.872 2.551 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 3.877 -1.397 3.325 0.00 0.00 +0.000 HD ENDBRANCH 7 20 BRANCH 9 22 ATOM 22 O LIG 1 -0.105 0.136 -0.215 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 0.578 0.679 -0.638 0.00 0.00 +0.000 HD ENDBRANCH 9 22 BRANCH 11 24 ATOM 24 O LIG 1 1.546 -4.230 5.987 0.00 0.00 -0.465 OA ATOM 25 C LIG 1 2.037 -5.496 5.616 0.00 0.00 +0.253 C ENDBRANCH 11 24 TORSDOF 4 ENDMDL MODEL 2931 REMARK Name = DCSD003254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.016 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 3.214 -0.174 3.850 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.105 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.105 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.099 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 -0.082 0.149 -0.345 0.00 0.00 +0.389 C ATOM 9 O LIG 1 0.745 0.986 -0.872 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 -1.171 -0.207 -0.938 0.00 0.00 -0.240 OA ENDBRANCH 7 8 TORSDOF 1 ENDMDL MODEL 2932 REMARK Name = DCSD003256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.198 0.286 -1.043 0.00 0.00 +0.225 C ATOM 2 O LIG 1 0.933 1.243 -1.296 0.00 0.00 -0.275 OA ATOM 3 N LIG 1 -0.059 -0.185 0.243 0.00 0.00 -0.274 N ATOM 4 C LIG 1 -0.822 -1.393 0.571 0.00 0.00 +0.126 C ATOM 5 C LIG 1 -1.788 -1.113 1.715 0.00 0.00 +0.164 C ATOM 6 O LIG 1 -1.087 -0.571 2.838 0.00 0.00 -0.350 OA ATOM 7 C LIG 1 -0.465 0.672 2.504 0.00 0.00 +0.164 C ATOM 8 C LIG 1 0.560 0.466 1.398 0.00 0.00 +0.126 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -0.483 -0.438 -2.170 0.00 0.00 +0.080 C ATOM 10 C LIG 1 -0.801 0.519 -3.320 0.00 0.00 +0.028 C ATOM 11 C LIG 1 0.445 0.886 -4.129 0.00 0.00 +0.089 C ATOM 12 N LIG 1 1.145 -0.306 -4.605 0.00 0.00 -0.218 NA ATOM 13 H LIG 1 1.966 -0.023 -5.139 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 1.563 -1.157 -3.492 0.00 0.00 +0.089 C ATOM 15 C LIG 1 0.367 -1.614 -2.655 0.00 0.00 +0.028 C ENDBRANCH 1 9 TORSDOF 1 ENDMDL MODEL 2933 REMARK Name = DCSD003257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.632 0.864 0.900 0.00 0.00 +0.405 C ATOM 2 O LIG 1 0.510 1.031 2.112 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 0.036 -0.166 0.193 0.00 0.00 -0.243 N ATOM 4 C LIG 1 0.159 -0.392 -1.245 0.00 0.00 +0.130 C ATOM 5 C LIG 1 -0.863 -1.482 -1.546 0.00 0.00 +0.173 C ATOM 6 C LIG 1 -0.950 -2.259 -0.235 0.00 0.00 +0.056 C ATOM 7 C LIG 1 -0.806 -1.171 0.821 0.00 0.00 +0.100 C ENDROOT BRANCH 5 8 ATOM 8 O LIG 1 -2.117 -0.875 -1.840 0.00 0.00 -0.221 OA ATOM 9 H LIG 1 -2.005 -0.398 -2.678 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 1 10 ATOM 10 O LIG 1 1.377 1.678 0.090 0.00 0.00 -0.442 OA BRANCH 10 11 ATOM 11 C LIG 1 2.035 2.774 0.735 0.00 0.00 +0.138 C ATOM 12 C LIG 1 0.975 3.668 1.377 0.00 0.00 +0.044 C ATOM 13 C LIG 1 2.809 3.541 -0.335 0.00 0.00 +0.044 C ATOM 14 C LIG 1 2.988 2.215 1.791 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 2934 REMARK Name = DCSD003258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.680 1.217 -0.664 0.00 0.00 -0.060 C ATOM 2 C LIG 1 -0.151 0.270 -0.148 0.00 0.00 -0.060 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 0.478 -0.856 0.467 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -0.257 -2.016 0.712 0.00 0.00 +0.045 A ATOM 5 C LIG 1 0.355 -3.112 1.321 0.00 0.00 +0.142 A ATOM 6 O LIG 1 -0.427 -4.219 1.534 0.00 0.00 -0.475 OA ATOM 7 C LIG 1 0.059 -5.037 2.601 0.00 0.00 +0.213 C ATOM 8 C LIG 1 1.492 -5.473 2.359 0.00 0.00 +0.117 C ATOM 9 C LIG 1 2.364 -4.253 2.223 0.00 0.00 +0.180 C ATOM 10 O LIG 1 3.555 -4.259 2.507 0.00 0.00 -0.291 OA ATOM 11 C LIG 1 1.712 -3.054 1.654 0.00 0.00 +0.069 A ATOM 12 C LIG 1 2.450 -1.893 1.411 0.00 0.00 +0.006 A ATOM 13 C LIG 1 1.827 -0.793 0.820 0.00 0.00 +0.009 A ENDBRANCH 2 3 BRANCH 1 14 ATOM 14 C LIG 1 -1.310 2.344 -1.279 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -0.559 3.223 -2.060 0.00 0.00 +0.026 A ATOM 16 C LIG 1 -1.174 4.322 -2.660 0.00 0.00 +0.090 A ATOM 17 C LIG 1 -2.539 4.543 -2.478 0.00 0.00 +0.018 A ATOM 18 C LIG 1 -3.290 3.664 -1.696 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -2.675 2.565 -1.097 0.00 0.00 +0.008 A BRANCH 16 20 ATOM 20 N LIG 1 -0.416 5.211 -3.450 0.00 0.00 -0.128 N ATOM 21 H LIG 1 0.551 5.016 -3.611 0.00 0.00 +0.000 HD ATOM 22 H LIG 1 -0.877 5.968 -3.912 0.00 0.00 +0.000 HD ENDBRANCH 16 20 ENDBRANCH 1 14 TORSDOF 3 ENDMDL MODEL 2935 REMARK Name = DCSD003259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.389 -1.200 -1.388 0.00 0.00 +0.101 C ATOM 2 C LIG 1 0.361 -1.218 -0.263 0.00 0.00 +0.106 C ATOM 3 N LIG 1 0.166 0.185 0.090 0.00 0.00 -0.245 N ATOM 4 C LIG 1 1.120 1.046 -0.588 0.00 0.00 +0.097 C ATOM 5 C LIG 1 -0.802 0.670 0.953 0.00 0.00 +0.405 C ATOM 6 O LIG 1 -0.949 1.859 1.228 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 2.166 0.093 -1.151 0.00 0.00 +0.033 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.726 -1.177 -2.733 0.00 0.00 +0.262 C ATOM 9 O LIG 1 -0.392 -0.697 -2.902 0.00 0.00 -0.272 OA ATOM 10 N LIG 1 1.476 -1.752 -3.732 0.00 0.00 -0.088 N ATOM 11 H LIG 1 1.157 -1.809 -4.693 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.386 -2.136 -3.497 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 5 13 ATOM 13 O LIG 1 -1.578 -0.333 1.468 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 -2.607 0.075 2.376 0.00 0.00 +0.138 C ATOM 15 C LIG 1 -1.956 0.766 3.573 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -3.352 -1.182 2.822 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -3.552 1.027 1.644 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 2936 REMARK Name = DCSD003260 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.039 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.092 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.041 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.154 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.981 -2.131 4.757 0.00 0.00 +0.435 C ATOM 8 F LIG 1 1.058 -3.492 4.702 0.00 0.00 -0.164 F ATOM 9 F LIG 1 0.009 -1.855 5.676 0.00 0.00 -0.164 F ATOM 10 F LIG 1 2.147 -1.720 5.337 0.00 0.00 -0.164 F ENDBRANCH 4 7 BRANCH 2 11 ATOM 11 N LIG 1 2.294 0.846 1.077 0.00 0.00 -0.128 N ATOM 12 H LIG 1 3.148 1.053 1.555 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.114 1.200 0.159 0.00 0.00 +0.000 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2937 REMARK Name = DCSD003261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.292 -0.660 -0.776 0.00 0.00 +0.259 C ATOM 2 O LIG 1 -0.579 -1.418 -1.704 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 -0.376 -1.045 0.543 0.00 0.00 -0.203 N ATOM 4 H LIG 1 -0.801 -1.943 0.752 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.106 -0.247 1.651 0.00 0.00 +0.134 C ATOM 6 C LIG 1 0.192 1.227 1.307 0.00 0.00 +0.113 C ATOM 7 N LIG 1 0.879 1.357 0.026 0.00 0.00 -0.207 NA ATOM 8 H LIG 1 1.057 2.342 -0.170 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.070 0.785 -1.047 0.00 0.00 +0.175 C ENDROOT TORSDOF 0 ENDMDL MODEL 2938 REMARK Name = DCSD003262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.089 -0.982 -0.443 0.00 0.00 +0.135 A ATOM 2 N LIG 1 0.557 -1.986 0.304 0.00 0.00 -0.145 NA ATOM 3 N LIG 1 0.534 -3.030 -0.541 0.00 0.00 -0.144 N ATOM 4 H LIG 1 0.850 -3.929 -0.199 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.071 -2.722 -1.786 0.00 0.00 +0.157 A ATOM 6 C LIG 1 -0.230 -1.382 -1.754 0.00 0.00 +0.101 A ATOM 7 CL LIG 1 -0.846 -0.392 -2.979 0.00 0.00 -0.079 Cl ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -0.046 -3.662 -2.854 0.00 0.00 +0.256 C ATOM 9 O LIG 1 -1.120 -3.945 -3.425 0.00 0.00 -0.281 OA ENDBRANCH 5 8 TORSDOF 1 ENDMDL MODEL 2939 REMARK Name = DCSD003263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.867 -0.904 -1.540 0.00 0.00 +0.031 C ATOM 2 C LIG 1 -0.318 -0.001 -1.715 0.00 0.00 +0.041 C ATOM 3 C LIG 1 -0.783 0.557 -0.399 0.00 0.00 +0.164 C ATOM 4 N LIG 1 -0.166 0.229 0.684 0.00 0.00 -0.209 N ATOM 5 N LIG 1 0.879 -0.569 0.835 0.00 0.00 -0.157 NA ATOM 6 C LIG 1 -0.806 0.884 1.725 0.00 0.00 +0.123 C ATOM 7 C LIG 1 -1.794 1.577 1.154 0.00 0.00 +0.121 C ATOM 8 N LIG 1 -1.788 1.373 -0.214 0.00 0.00 -0.223 NA ATOM 9 C LIG 1 1.377 -1.127 -0.318 0.00 0.00 +0.177 C ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 2.533 -2.019 -0.212 0.00 0.00 +0.361 C ATOM 11 O LIG 1 3.055 -2.567 -1.171 0.00 0.00 -0.243 OA BRANCH 10 12 ATOM 12 O LIG 1 2.894 -2.111 1.093 0.00 0.00 -0.440 OA ATOM 13 C LIG 1 4.019 -2.954 1.361 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 9 10 TORSDOF 2 ENDMDL MODEL 2940 REMARK Name = DCSD003264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.500 1.414 -0.812 0.00 0.00 +0.031 C ATOM 2 C LIG 1 2.158 0.416 -0.107 0.00 0.00 +0.181 C ATOM 3 N LIG 1 1.545 -0.609 0.519 0.00 0.00 -0.157 NA ATOM 4 N LIG 1 0.078 -0.591 0.394 0.00 0.00 -0.209 NA ATOM 5 C LIG 1 -0.811 -1.580 0.974 0.00 0.00 +0.123 C ATOM 6 C LIG 1 -2.081 -0.942 0.458 0.00 0.00 +0.121 C ATOM 7 N LIG 1 -1.940 0.140 -0.241 0.00 0.00 -0.223 NA ATOM 8 C LIG 1 -0.563 0.363 -0.282 0.00 0.00 +0.164 C ATOM 9 C LIG 1 0.114 1.389 -0.903 0.00 0.00 +0.041 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 3.629 0.461 -0.023 0.00 0.00 +0.407 C ATOM 11 O LIG 1 4.251 1.424 -0.607 0.00 0.00 -0.239 OA ATOM 12 O LIG 1 4.239 -0.464 0.631 0.00 0.00 -0.239 OA ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 2941 REMARK Name = DCSD003265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.109 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.219 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.240 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.219 NA ATOM 5 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.109 A ATOM 6 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.073 A ATOM 7 BR LIG 1 2.067 1.832 1.197 0.00 0.00 -0.046 Br ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -2.659 -1.199 3.344 0.00 0.00 +0.378 C ATOM 9 O LIG 1 -3.024 -1.188 4.530 0.00 0.00 -0.241 OA BRANCH 8 10 ATOM 10 O LIG 1 -3.291 -1.917 2.363 0.00 0.00 -0.439 OA ATOM 11 C LIG 1 -4.432 -2.689 2.753 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 3 8 TORSDOF 2 ENDMDL MODEL 2942 REMARK Name = DCSD003266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.762 0.471 0.614 0.00 0.00 +0.011 A ATOM 2 C LIG 1 0.435 1.436 1.565 0.00 0.00 +0.069 A ATOM 3 C LIG 1 -0.972 1.861 1.760 0.00 0.00 +0.266 C ATOM 4 O LIG 1 -1.837 1.548 0.948 0.00 0.00 -0.268 OA ATOM 5 N LIG 1 -1.222 2.623 2.889 0.00 0.00 -0.201 N ATOM 6 H LIG 1 -2.140 3.041 2.999 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.228 2.848 3.921 0.00 0.00 +0.122 C ATOM 8 C LIG 1 1.144 3.090 3.315 0.00 0.00 +0.070 C ATOM 9 C LIG 1 1.460 2.005 2.322 0.00 0.00 +0.068 A ATOM 10 N LIG 1 2.762 1.664 2.171 0.00 0.00 -0.212 NA ATOM 11 C LIG 1 3.043 0.720 1.244 0.00 0.00 +0.279 A ATOM 12 C LIG 1 2.092 0.101 0.449 0.00 0.00 +0.063 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 4.360 0.370 1.095 0.00 0.00 -0.265 OA ATOM 14 H LIG 1 4.443 -0.306 0.409 0.00 0.00 +0.000 HD ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 2943 REMARK Name = DCSD003267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.039 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.092 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.061 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.248 NA ATOM 6 C LIG 1 0.981 -2.131 4.757 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 2.294 0.846 1.077 0.00 0.00 -0.128 N ATOM 9 H LIG 1 3.148 1.053 1.555 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 2.114 1.200 0.159 0.00 0.00 +0.000 HD ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 2944 REMARK Name = DCSD003269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.370 2.940 -2.152 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.793 1.798 -1.474 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.859 0.970 -0.850 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.501 1.286 -0.906 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.078 2.428 -1.585 0.00 0.00 +0.002 A ATOM 6 C LIG 1 2.012 3.256 -2.208 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.514 0.411 -0.248 0.00 0.00 +0.104 C ATOM 8 N LIG 1 0.831 -0.331 0.868 0.00 0.00 -0.148 NA ATOM 9 N LIG 1 -0.166 -1.007 1.249 0.00 0.00 -0.146 NA ATOM 10 C LIG 1 -1.312 -0.751 0.347 0.00 0.00 +0.124 C ATOM 11 C LIG 1 -0.752 0.213 -0.626 0.00 0.00 +0.043 C ENDBRANCH 4 7 TORSDOF 1 ENDMDL MODEL 2945 REMARK Name = DCSD003270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.762 0.471 0.614 0.00 0.00 +0.011 A ATOM 2 C LIG 1 0.435 1.436 1.565 0.00 0.00 +0.069 A ATOM 3 C LIG 1 -0.972 1.861 1.760 0.00 0.00 +0.266 C ATOM 4 O LIG 1 -1.837 1.548 0.948 0.00 0.00 -0.268 OA ATOM 5 N LIG 1 -1.222 2.623 2.889 0.00 0.00 -0.201 N ATOM 6 H LIG 1 -2.140 3.041 2.999 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.228 2.848 3.921 0.00 0.00 +0.122 C ATOM 8 C LIG 1 1.144 3.090 3.315 0.00 0.00 +0.070 C ATOM 9 C LIG 1 1.460 2.005 2.322 0.00 0.00 +0.068 A ATOM 10 N LIG 1 2.762 1.664 2.171 0.00 0.00 -0.216 NA ATOM 11 C LIG 1 3.043 0.720 1.244 0.00 0.00 +0.225 A ATOM 12 C LIG 1 2.092 0.101 0.449 0.00 0.00 +0.058 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 4.360 0.370 1.095 0.00 0.00 -0.456 OA ATOM 14 C LIG 1 5.297 1.033 1.935 0.00 0.00 +0.254 C ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 2946 REMARK Name = DCSD003271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.943 -1.352 -1.399 0.00 0.00 +0.001 A ATOM 2 C LIG 1 0.436 -0.987 -0.135 0.00 0.00 +0.008 A ATOM 3 C LIG 1 0.487 -1.873 0.947 0.00 0.00 +0.050 A ATOM 4 BR LIG 1 -0.196 -1.365 2.629 0.00 0.00 -0.048 Br ATOM 5 C LIG 1 1.051 -3.112 0.722 0.00 0.00 +0.083 A ATOM 6 N LIG 1 1.213 -4.154 1.638 0.00 0.00 -0.172 N ATOM 7 H LIG 1 0.917 -4.101 2.605 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 1.823 -5.244 1.044 0.00 0.00 +0.308 C ATOM 9 O LIG 1 2.138 -6.329 1.481 0.00 0.00 -0.265 OA ATOM 10 C LIG 1 2.064 -4.824 -0.403 0.00 0.00 +0.252 C ATOM 11 O LIG 1 2.584 -5.521 -1.240 0.00 0.00 -0.282 OA ATOM 12 C LIG 1 1.549 -3.463 -0.529 0.00 0.00 +0.059 A ATOM 13 C LIG 1 1.512 -2.610 -1.610 0.00 0.00 +0.005 A ENDROOT TORSDOF 0 ENDMDL MODEL 2947 REMARK Name = DCSD003272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.442 -1.392 -0.307 0.00 0.00 +0.405 C ATOM 2 O LIG 1 0.444 -2.116 -1.299 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -0.082 -0.111 -0.280 0.00 0.00 -0.246 N ATOM 4 C LIG 1 -0.098 0.777 0.878 0.00 0.00 +0.097 C ATOM 5 C LIG 1 -1.007 1.931 0.457 0.00 0.00 +0.022 C ATOM 6 C LIG 1 -0.684 3.238 1.158 0.00 0.00 +0.002 C ATOM 7 C LIG 1 -0.797 1.988 -1.058 0.00 0.00 +0.023 C ATOM 8 C LIG 1 -0.693 0.519 -1.440 0.00 0.00 +0.097 C ENDROOT BRANCH 1 9 ATOM 9 O LIG 1 0.961 -1.758 0.906 0.00 0.00 -0.442 OA BRANCH 9 10 ATOM 10 C LIG 1 1.530 -3.070 0.974 0.00 0.00 +0.138 C ATOM 11 C LIG 1 0.438 -4.090 0.654 0.00 0.00 +0.044 C ATOM 12 C LIG 1 2.053 -3.272 2.395 0.00 0.00 +0.044 C ATOM 13 C LIG 1 2.672 -3.159 -0.037 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 2 ENDMDL MODEL 2948 REMARK Name = DCSD003274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.752 -0.791 -1.637 0.00 0.00 +0.239 C ATOM 2 O LIG 1 -1.641 -1.913 -2.115 0.00 0.00 -0.274 OA ATOM 3 N LIG 1 -1.027 -0.232 -0.598 0.00 0.00 -0.161 N ATOM 4 C LIG 1 -0.099 -0.979 0.156 0.00 0.00 +0.331 C ATOM 5 O LIG 1 -0.221 -2.192 0.350 0.00 0.00 -0.251 OA ATOM 6 N LIG 1 0.981 -0.231 0.672 0.00 0.00 -0.161 N ATOM 7 C LIG 1 1.611 0.829 0.028 0.00 0.00 +0.239 C ATOM 8 O LIG 1 1.404 1.268 -1.095 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 2.645 1.386 0.963 0.00 0.00 +0.096 C ATOM 10 C LIG 1 2.811 0.317 2.023 0.00 0.00 +0.096 C ATOM 11 C LIG 1 1.614 -0.573 1.855 0.00 0.00 +0.239 C ATOM 12 O LIG 1 1.301 -1.447 2.653 0.00 0.00 -0.274 OA ATOM 13 C LIG 1 -1.419 1.077 -0.333 0.00 0.00 +0.239 C ATOM 14 O LIG 1 -1.095 1.791 0.606 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.353 1.508 -1.424 0.00 0.00 +0.096 C ATOM 16 C LIG 1 -2.756 0.218 -2.110 0.00 0.00 +0.096 C ENDROOT TORSDOF 0 ENDMDL MODEL 2949 REMARK Name = DCSD003275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.773 -0.239 -0.088 0.00 0.00 -0.184 N ATOM 2 C LIG 1 0.751 0.397 -0.491 0.00 0.00 +0.148 C ATOM 3 C LIG 1 0.334 1.409 0.528 0.00 0.00 +0.186 C ATOM 4 N LIG 1 0.224 2.698 -0.157 0.00 0.00 -0.196 NA ATOM 5 C LIG 1 -0.145 2.673 -1.397 0.00 0.00 +0.226 C ATOM 6 CL LIG 1 -0.324 4.184 -2.197 0.00 0.00 -0.041 Cl ATOM 7 N LIG 1 -0.418 1.567 -2.177 0.00 0.00 -0.203 NA ATOM 8 N LIG 1 1.383 1.389 1.586 0.00 0.00 -0.203 NA ATOM 9 C LIG 1 0.025 0.426 -1.762 0.00 0.00 +0.161 C ATOM 10 CL LIG 1 -0.276 -1.010 -2.604 0.00 0.00 -0.059 Cl ATOM 11 C LIG 1 2.168 0.420 1.242 0.00 0.00 +0.201 C ENDROOT BRANCH 1 12 ATOM 12 S LIG 1 2.713 -1.373 -0.864 0.00 0.00 +0.087 S ATOM 13 O LIG 1 3.830 -1.705 0.009 0.00 0.00 -0.147 OA ATOM 14 O LIG 1 2.928 -0.903 -2.224 0.00 0.00 -0.147 OA BRANCH 12 20 ATOM 15 C LIG 1 -0.211 -3.997 0.083 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -0.137 -4.924 -0.958 0.00 0.00 -0.022 A ATOM 17 C LIG 1 -1.070 -6.087 -0.989 0.00 0.00 +0.031 C ATOM 18 C LIG 1 0.811 -4.763 -1.968 0.00 0.00 -0.003 A ATOM 19 C LIG 1 1.684 -3.676 -1.939 0.00 0.00 +0.020 A ATOM 20 C LIG 1 1.610 -2.749 -0.899 0.00 0.00 +0.128 A ATOM 21 C LIG 1 0.662 -2.910 0.112 0.00 0.00 +0.020 A ENDBRANCH 12 20 ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 2950 REMARK Name = DCSD003276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.146 0.267 -1.084 0.00 0.00 +0.139 C ATOM 2 N LIG 1 0.102 -0.402 -0.438 0.00 0.00 -0.257 N ATOM 3 C LIG 1 -0.981 0.593 -0.177 0.00 0.00 +0.195 C ATOM 4 N LIG 1 -0.304 1.848 -0.492 0.00 0.00 -0.211 N ATOM 5 H LIG 1 -0.759 2.748 -0.564 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.467 0.493 1.241 0.00 0.00 +0.016 C ATOM 7 C LIG 1 -1.283 -0.635 1.953 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -0.549 -1.760 1.400 0.00 0.00 +0.016 C ATOM 9 C LIG 1 0.141 -1.593 0.259 0.00 0.00 +0.067 C ATOM 10 C LIG 1 0.899 1.587 -1.111 0.00 0.00 +0.108 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 2.296 -0.399 -1.552 0.00 0.00 +0.117 C ATOM 12 N LIG 1 3.243 -0.947 -1.936 0.00 0.00 -0.190 NA ENDBRANCH 1 11 TORSDOF 1 ENDMDL MODEL 2951 REMARK Name = DCSD003277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.002 -0.331 -1.673 0.00 0.00 -0.191 N ATOM 2 C LIG 1 -0.152 -0.394 -0.399 0.00 0.00 +0.165 C ATOM 3 N LIG 1 0.627 -1.063 0.500 0.00 0.00 -0.215 NA ATOM 4 C LIG 1 0.815 -0.432 1.620 0.00 0.00 +0.140 C ATOM 5 CL LIG 1 1.841 -1.218 2.766 0.00 0.00 -0.061 Cl ATOM 6 C LIG 1 0.241 0.903 1.954 0.00 0.00 +0.031 C ATOM 7 C LIG 1 -0.768 1.333 1.182 0.00 0.00 +0.005 C ATOM 8 C LIG 1 -1.296 0.490 0.067 0.00 0.00 +0.037 C ATOM 9 C LIG 1 -1.598 1.187 -1.223 0.00 0.00 +0.024 C ATOM 10 C LIG 1 -0.856 0.639 -2.189 0.00 0.00 +0.102 C ENDROOT BRANCH 1 11 ATOM 11 S LIG 1 1.147 -1.115 -2.605 0.00 0.00 +0.087 S ATOM 12 O LIG 1 0.715 -1.042 -3.990 0.00 0.00 -0.147 OA ATOM 13 O LIG 1 1.427 -2.384 -1.956 0.00 0.00 -0.147 OA BRANCH 11 17 ATOM 14 C LIG 1 4.708 1.667 -2.052 0.00 0.00 +0.000 A ATOM 15 C LIG 1 3.815 1.878 -3.102 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.723 1.026 -3.271 0.00 0.00 +0.020 A ATOM 17 C LIG 1 2.525 -0.036 -2.390 0.00 0.00 +0.128 A ATOM 18 C LIG 1 3.418 -0.247 -1.339 0.00 0.00 +0.020 A ATOM 19 C LIG 1 4.509 0.605 -1.170 0.00 0.00 +0.001 A ENDBRANCH 11 17 ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 2952 REMARK Name = DCSD003278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.906 0.932 3.809 0.00 0.00 +0.005 A ATOM 2 C LIG 1 5.099 0.335 5.051 0.00 0.00 +0.039 A ATOM 3 C LIG 1 4.131 -0.547 5.504 0.00 0.00 +0.166 A ATOM 4 N LIG 1 3.012 -0.863 4.814 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 2.859 -0.264 3.612 0.00 0.00 +0.087 A ATOM 6 C LIG 1 3.767 0.632 3.070 0.00 0.00 +0.019 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 4.360 -1.144 6.786 0.00 0.00 -0.190 N ATOM 8 N LIG 1 5.472 -0.948 7.676 0.00 0.00 -0.140 N ATOM 9 H LIG 1 6.244 -0.330 7.461 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 5.275 -1.724 8.796 0.00 0.00 +0.221 A ATOM 11 N LIG 1 4.129 -2.404 8.704 0.00 0.00 -0.200 NA ATOM 12 C LIG 1 3.578 -2.042 7.472 0.00 0.00 +0.203 A ENDBRANCH 3 7 BRANCH 5 13 ATOM 13 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.071 A ATOM 14 C LIG 1 1.378 -1.930 2.531 0.00 0.00 +0.226 A ATOM 15 N LIG 1 0.265 -2.311 1.865 0.00 0.00 -0.210 NA ATOM 16 C LIG 1 -0.614 -1.331 1.554 0.00 0.00 +0.102 A ATOM 17 C LIG 1 -0.432 0.004 1.877 0.00 0.00 +0.021 A ATOM 18 C LIG 1 0.725 0.357 2.562 0.00 0.00 +0.008 A BRANCH 14 19 ATOM 19 O LIG 1 2.263 -2.931 2.840 0.00 0.00 -0.456 OA ATOM 20 C LIG 1 1.910 -4.245 2.428 0.00 0.00 +0.254 C ENDBRANCH 14 19 ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 2953 REMARK Name = DCSD003279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.740 -0.027 -1.281 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.257 -0.318 -2.547 0.00 0.00 -0.002 A ATOM 3 C LIG 1 1.392 -0.818 -3.503 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.649 -1.205 -4.935 0.00 0.00 +0.142 C ATOM 5 C LIG 1 0.254 -1.668 -5.405 0.00 0.00 +0.255 C ATOM 6 O LIG 1 -0.020 -2.097 -6.516 0.00 0.00 -0.272 OA ATOM 7 N LIG 1 -0.619 -1.509 -4.322 0.00 0.00 -0.179 N ATOM 8 H LIG 1 -1.607 -1.730 -4.335 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.045 -1.011 -3.206 0.00 0.00 +0.070 A ATOM 10 C LIG 1 -0.491 -0.733 -1.964 0.00 0.00 +0.016 A ATOM 11 C LIG 1 0.378 -0.234 -0.992 0.00 0.00 +0.001 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 2.649 -2.298 -5.086 0.00 0.00 +0.079 A ATOM 13 N LIG 1 2.388 -3.433 -4.404 0.00 0.00 -0.220 NA ATOM 14 C LIG 1 3.304 -4.409 -4.554 0.00 0.00 +0.224 A ATOM 15 CL LIG 1 3.014 -5.864 -3.707 0.00 0.00 -0.041 Cl ATOM 16 N LIG 1 4.425 -4.359 -5.299 0.00 0.00 -0.215 NA ATOM 17 C LIG 1 4.623 -3.196 -5.953 0.00 0.00 +0.106 A ATOM 18 C LIG 1 3.761 -2.121 -5.883 0.00 0.00 +0.105 A BRANCH 18 19 ATOM 19 C LIG 1 4.036 -0.866 -6.628 0.00 0.00 +0.421 C ATOM 20 F LIG 1 4.157 0.223 -5.809 0.00 0.00 -0.166 F ATOM 21 F LIG 1 3.061 -0.532 -7.529 0.00 0.00 -0.166 F ATOM 22 F LIG 1 5.192 -0.897 -7.360 0.00 0.00 -0.166 F ENDBRANCH 18 19 ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 2954 REMARK Name = DCSD003280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.200 4.811 -2.627 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -4.356 4.838 -1.864 0.00 0.00 +0.139 A ATOM 3 CL LIG 1 -5.567 6.024 -2.129 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -4.629 3.961 -0.872 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 -3.696 3.012 -0.636 0.00 0.00 +0.105 A ATOM 6 C LIG 1 -2.509 2.899 -1.342 0.00 0.00 +0.085 A ATOM 7 C LIG 1 -2.264 3.820 -2.355 0.00 0.00 +0.066 A ATOM 8 CL LIG 1 -0.816 3.764 -3.292 0.00 0.00 -0.082 Cl ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.565 1.820 -0.995 0.00 0.00 +0.274 C ATOM 10 O LIG 1 -1.291 1.010 -1.879 0.00 0.00 -0.268 OA ATOM 11 N LIG 1 -1.046 1.799 0.279 0.00 0.00 -0.163 N ATOM 12 C LIG 1 -0.097 0.805 0.745 0.00 0.00 +0.148 C BRANCH 11 13 ATOM 13 O LIG 1 -1.376 2.739 1.272 0.00 0.00 -0.260 OA ATOM 14 C LIG 1 -0.466 3.833 1.196 0.00 0.00 +0.206 C ENDBRANCH 11 13 ENDBRANCH 6 9 TORSDOF 2 ENDMDL MODEL 2955 REMARK Name = DCSD003281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.265 -0.417 -5.350 0.00 0.00 +0.104 A ATOM 2 N LIG 1 -0.004 -1.022 -6.562 0.00 0.00 -0.221 NA ATOM 3 C LIG 1 1.000 -1.810 -6.876 0.00 0.00 +0.189 A ATOM 4 S LIG 1 2.300 -1.873 -5.758 0.00 0.00 -0.052 S ATOM 5 C LIG 1 1.466 -0.753 -4.762 0.00 0.00 +0.045 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 1.140 -2.617 -8.028 0.00 0.00 -0.117 N ATOM 7 H LIG 1 1.997 -3.161 -8.091 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.255 -2.757 -9.081 0.00 0.00 +0.427 C ATOM 9 O LIG 1 -0.830 -2.208 -9.226 0.00 0.00 -0.224 OA BRANCH 8 10 ATOM 10 O LIG 1 0.783 -3.639 -9.988 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.011 -3.901 -11.147 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -1.343 -4.501 -10.699 0.00 0.00 +0.044 C ATOM 13 C LIG 1 0.759 -4.892 -12.017 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -0.229 -2.586 -11.894 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 3 6 BRANCH 5 15 ATOM 15 C LIG 1 2.055 -0.296 -3.489 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 N LIG 1 1.974 -1.289 -2.440 0.00 0.00 -0.268 NA ATOM 17 C LIG 1 0.635 -1.143 -1.765 0.00 0.00 +0.074 C ATOM 18 C LIG 1 1.338 -1.055 -0.401 0.00 0.00 +0.035 C ATOM 19 C LIG 1 2.603 -0.709 -1.201 0.00 0.00 +0.074 C ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 5 ENDMDL MODEL 2956 REMARK Name = DCSD003282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.410 2.994 -1.581 0.00 0.00 +0.009 A ATOM 2 C LIG 1 0.215 1.952 -0.895 0.00 0.00 +0.058 A ATOM 3 CL LIG 1 1.876 2.094 -0.460 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 -0.500 0.796 -0.545 0.00 0.00 +0.024 A ATOM 5 C LIG 1 -1.850 0.663 -0.882 0.00 0.00 +0.073 A ATOM 6 CL LIG 1 -2.715 -0.751 -0.424 0.00 0.00 -0.081 Cl ATOM 7 C LIG 1 -2.457 1.687 -1.588 0.00 0.00 +0.072 A ATOM 8 N LIG 1 -3.795 1.774 -1.967 0.00 0.00 -0.237 N ATOM 9 H LIG 1 -4.379 0.954 -2.058 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -3.905 2.935 -2.840 0.00 0.00 +0.117 C ATOM 11 C LIG 1 -2.660 3.813 -2.589 0.00 0.00 +0.051 C ATOM 12 C LIG 1 -1.744 2.844 -1.916 0.00 0.00 -0.004 A ENDROOT TORSDOF 0 ENDMDL MODEL 2957 REMARK Name = DCSD003283 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.209 4.811 -2.622 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -4.363 4.833 -1.856 0.00 0.00 +0.116 A ATOM 3 BR LIG 1 -5.662 6.175 -2.205 0.00 0.00 -0.028 Br ATOM 4 N LIG 1 -4.631 3.954 -0.864 0.00 0.00 -0.237 NA ATOM 5 C LIG 1 -3.694 3.007 -0.633 0.00 0.00 +0.104 A ATOM 6 C LIG 1 -2.509 2.899 -1.342 0.00 0.00 +0.081 A ATOM 7 C LIG 1 -2.269 3.822 -2.354 0.00 0.00 +0.043 A ATOM 8 BR LIG 1 -0.683 3.774 -3.392 0.00 0.00 -0.049 Br ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.565 1.820 -0.995 0.00 0.00 +0.273 C ATOM 10 O LIG 1 -1.291 1.010 -1.879 0.00 0.00 -0.268 OA ATOM 11 N LIG 1 -1.046 1.799 0.279 0.00 0.00 -0.163 N ATOM 12 C LIG 1 -0.097 0.805 0.745 0.00 0.00 +0.148 C BRANCH 11 13 ATOM 13 O LIG 1 -1.376 2.739 1.272 0.00 0.00 -0.260 OA ATOM 14 C LIG 1 -0.466 3.833 1.196 0.00 0.00 +0.206 C ENDBRANCH 11 13 ENDBRANCH 6 9 TORSDOF 2 ENDMDL MODEL 2958 REMARK Name = DCSD003284 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.778 -1.205 -0.109 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.091 -1.352 0.326 0.00 0.00 +0.006 A ATOM 3 C LIG 1 3.649 -0.412 1.209 0.00 0.00 +0.076 A ATOM 4 C LIG 1 4.955 -0.501 1.683 0.00 0.00 +0.284 A ATOM 5 N LIG 1 5.511 0.387 2.528 0.00 0.00 -0.152 NA ATOM 6 C LIG 1 4.700 1.393 2.895 0.00 0.00 +0.371 A ATOM 7 N LIG 1 3.423 1.591 2.510 0.00 0.00 -0.191 NA ATOM 8 C LIG 1 2.900 0.685 1.665 0.00 0.00 +0.091 A ATOM 9 C LIG 1 1.588 0.808 1.213 0.00 0.00 +0.019 A ATOM 10 C LIG 1 1.026 -0.123 0.335 0.00 0.00 +0.002 A ENDROOT BRANCH 4 11 ATOM 11 O LIG 1 5.766 -1.536 1.294 0.00 0.00 -0.265 OA ATOM 12 H LIG 1 6.633 -1.446 1.712 0.00 0.00 +0.000 HD ENDBRANCH 4 11 BRANCH 6 13 ATOM 13 O LIG 1 5.229 2.323 3.760 0.00 0.00 -0.242 OA ATOM 14 H LIG 1 4.564 2.995 3.955 0.00 0.00 +0.000 HD ENDBRANCH 6 13 TORSDOF 2 ENDMDL MODEL 2959 REMARK Name = DCSD003285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.002 A ATOM 2 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.076 A ATOM 4 CL LIG 1 3.079 -0.347 -3.767 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.100 A ATOM 6 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.201 A ATOM 8 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.048 S ATOM 9 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.051 A ATOM 10 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.008 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -0.199 -3.947 -5.916 0.00 0.00 -0.100 N ATOM 12 H LIG 1 -1.031 -4.532 -6.053 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.474 -3.926 -6.690 0.00 0.00 +0.000 HD ENDBRANCH 7 11 TORSDOF 1 ENDMDL MODEL 2960 REMARK Name = DCSD003286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.117 N ATOM 2 H LIG 1 -1.230 -0.595 5.338 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.427 C ATOM 4 O LIG 1 -1.248 -2.304 2.643 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.068 -3.137 6.964 0.00 0.00 +0.054 A ATOM 6 S LIG 1 -2.996 -1.798 6.959 0.00 0.00 -0.049 S ATOM 7 C LIG 1 -2.528 -2.209 5.360 0.00 0.00 +0.189 A ATOM 8 N LIG 1 -3.107 -3.265 4.834 0.00 0.00 -0.226 NA ATOM 9 C LIG 1 -3.990 -3.796 5.755 0.00 0.00 +0.084 A BRANCH 9 10 ATOM 10 C LIG 1 -4.760 -4.998 5.377 0.00 0.00 +0.141 C ATOM 11 CL LIG 1 -3.735 -6.457 5.417 0.00 0.00 -0.107 Cl ENDBRANCH 9 10 ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 0.560 -0.398 2.071 0.00 0.00 +0.138 C ATOM 14 C LIG 1 1.350 -1.693 1.891 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.500 0.806 2.093 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -0.489 -0.242 0.971 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 2961 REMARK Name = DCSD003287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.988 -2.152 -2.980 0.00 0.00 +0.054 A ATOM 2 S LIG 1 4.684 -1.915 -2.889 0.00 0.00 -0.048 S ATOM 3 C LIG 1 4.519 -1.549 -1.220 0.00 0.00 +0.200 A ATOM 4 N LIG 1 3.300 -1.590 -0.730 0.00 0.00 -0.224 NA ATOM 5 C LIG 1 2.423 -1.935 -1.740 0.00 0.00 +0.084 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 5.626 -1.242 -0.494 0.00 0.00 -0.100 N ATOM 7 H LIG 1 6.553 -1.175 -0.928 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 5.565 -0.972 0.494 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 0.962 -2.041 -1.412 0.00 0.00 +0.119 C BRANCH 9 10 ATOM 10 N LIG 1 0.206 -0.893 -1.909 0.00 0.00 -0.263 NA ATOM 11 C LIG 1 -1.215 -1.233 -2.065 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -1.985 -0.017 -2.573 0.00 0.00 +0.160 C ATOM 13 O LIG 1 -1.831 1.080 -1.672 0.00 0.00 -0.351 OA ATOM 14 C LIG 1 -0.456 1.439 -1.539 0.00 0.00 +0.160 C ATOM 15 C LIG 1 0.352 0.258 -1.007 0.00 0.00 +0.105 C ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 3 ENDMDL MODEL 2962 REMARK Name = DCSD003288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.921 2.315 -3.714 0.00 0.00 +0.007 A ATOM 2 C LIG 1 -0.810 1.605 -2.523 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.040 2.103 -1.549 0.00 0.00 +0.103 A ATOM 4 N LIG 1 0.767 3.234 -1.684 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 0.634 3.897 -2.855 0.00 0.00 +0.138 A ATOM 6 CL LIG 1 1.574 5.327 -2.985 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 -0.188 3.484 -3.891 0.00 0.00 +0.031 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.563 0.382 -2.308 0.00 0.00 +0.174 C ATOM 9 O LIG 1 -2.336 -0.127 -3.125 0.00 0.00 -0.291 OA BRANCH 8 10 ATOM 10 C LIG 1 -1.385 -0.322 -0.994 0.00 0.00 +0.062 C ATOM 11 C LIG 1 -2.485 -1.205 -0.483 0.00 0.00 +0.008 C ATOM 12 C LIG 1 -2.208 0.110 0.184 0.00 0.00 +0.008 C ENDBRANCH 8 10 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 2963 REMARK Name = DCSD003289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.371 0.663 -1.248 0.00 0.00 +0.042 C ATOM 2 C LIG 1 -0.374 -0.131 -2.026 0.00 0.00 +0.141 C ATOM 3 CL LIG 1 -0.282 0.099 -3.737 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 0.447 -1.000 -1.534 0.00 0.00 -0.215 NA ATOM 5 C LIG 1 0.293 -1.249 -0.094 0.00 0.00 +0.165 C ATOM 6 N LIG 1 1.551 -1.700 0.539 0.00 0.00 -0.225 NA ATOM 7 C LIG 1 1.688 -0.879 1.537 0.00 0.00 +0.106 C ATOM 8 C LIG 1 0.711 0.204 1.702 0.00 0.00 +0.053 C ATOM 9 I LIG 1 0.880 1.627 3.064 0.00 0.00 -0.041 I ATOM 10 C LIG 1 -0.096 -0.011 0.663 0.00 0.00 +0.053 C ATOM 11 C LIG 1 -1.181 0.735 0.078 0.00 0.00 +0.063 C ATOM 12 CL LIG 1 -2.267 1.642 1.056 0.00 0.00 -0.082 Cl ENDROOT TORSDOF 0 ENDMDL MODEL 2964 REMARK Name = DCSD003290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.638 -1.112 -0.416 0.00 0.00 -0.190 N ATOM 2 C LIG 1 -0.526 -0.210 -0.737 0.00 0.00 +0.166 C ATOM 3 N LIG 1 0.514 -0.803 -1.582 0.00 0.00 -0.215 NA ATOM 4 C LIG 1 1.703 -0.334 -1.381 0.00 0.00 +0.141 C ATOM 5 CL LIG 1 2.931 -0.935 -2.439 0.00 0.00 -0.061 Cl ATOM 6 C LIG 1 2.080 0.662 -0.334 0.00 0.00 +0.042 C ATOM 7 C LIG 1 1.221 0.826 0.682 0.00 0.00 +0.063 C ATOM 8 CL LIG 1 1.576 1.943 1.943 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 -0.025 0.103 0.657 0.00 0.00 +0.053 C ATOM 10 C LIG 1 -0.789 -0.449 1.614 0.00 0.00 +0.053 C ATOM 11 I LIG 1 -0.672 -0.537 3.591 0.00 0.00 -0.041 I ATOM 12 C LIG 1 -1.788 -1.209 0.848 0.00 0.00 +0.107 C ENDROOT BRANCH 1 13 ATOM 13 S LIG 1 -2.622 -1.865 -1.556 0.00 0.00 +0.087 S ATOM 14 O LIG 1 -2.562 -1.071 -2.768 0.00 0.00 -0.147 OA ATOM 15 O LIG 1 -3.875 -2.166 -0.891 0.00 0.00 -0.147 OA BRANCH 13 21 ATOM 16 C LIG 1 -0.344 -4.754 -3.220 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -0.289 -5.716 -2.212 0.00 0.00 -0.022 A ATOM 18 C LIG 1 0.476 -6.979 -2.427 0.00 0.00 +0.031 C ATOM 19 C LIG 1 -0.950 -5.498 -1.003 0.00 0.00 -0.003 A ATOM 20 C LIG 1 -1.665 -4.318 -0.802 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.720 -3.356 -1.811 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -1.059 -3.573 -3.019 0.00 0.00 +0.020 A ENDBRANCH 13 21 ENDBRANCH 1 13 TORSDOF 2 ENDMDL MODEL 2965 REMARK Name = DCSD003291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 -0.000 A ATOM 2 C LIG 1 0.676 -0.527 4.795 0.00 0.00 -0.004 A ATOM 3 C LIG 1 0.633 -0.548 6.189 0.00 0.00 -0.011 A ATOM 4 C LIG 1 1.668 -1.143 6.910 0.00 0.00 -0.004 A ATOM 5 C LIG 1 2.747 -1.716 6.237 0.00 0.00 -0.000 A ATOM 6 C LIG 1 2.790 -1.695 4.843 0.00 0.00 +0.000 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.886 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.281 -2.104 0.550 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.238 -2.125 1.944 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.000 A ATOM 11 C LIG 1 2.405 -0.011 2.013 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.448 0.011 0.619 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 3 13 ATOM 13 C LIG 1 -0.520 0.064 6.909 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -0.223 1.535 7.198 0.00 0.00 +0.369 C ATOM 15 O LIG 1 -0.169 1.842 8.423 0.00 0.00 -0.245 OA ATOM 16 O LIG 1 -0.060 2.261 6.177 0.00 0.00 -0.245 OA ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 2966 REMARK Name = DCSD003292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.420 -1.215 -1.966 0.00 0.00 +0.115 C ATOM 2 N LIG 1 -7.233 -1.039 -0.962 0.00 0.00 -0.224 NA ATOM 3 C LIG 1 -7.039 -2.132 -0.126 0.00 0.00 +0.168 C ATOM 4 N LIG 1 -6.122 -2.967 -0.629 0.00 0.00 -0.273 NA ATOM 5 C LIG 1 -5.738 -4.070 0.031 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -6.347 -4.323 1.252 0.00 0.00 +0.118 C ATOM 7 N LIG 1 -7.289 -3.513 1.793 0.00 0.00 -0.238 NA ATOM 8 C LIG 1 -7.623 -2.411 1.087 0.00 0.00 +0.136 C ATOM 9 C LIG 1 -5.607 -2.517 -1.927 0.00 0.00 +0.152 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -6.471 1.091 -2.842 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -6.271 -0.271 -3.062 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -5.928 -0.729 -4.335 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -5.785 0.176 -5.386 0.00 0.00 +0.068 A ATOM 14 CL LIG 1 -5.358 -0.450 -6.940 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -5.985 1.539 -5.165 0.00 0.00 +0.068 A ATOM 16 CL LIG 1 -5.822 2.711 -6.426 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 -6.328 1.997 -3.893 0.00 0.00 +0.012 A ENDBRANCH 1 11 BRANCH 9 18 ATOM 18 N LIG 1 -4.193 -2.200 -1.896 0.00 0.00 -0.217 NA ATOM 19 H LIG 1 -3.919 -1.949 -0.943 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -3.388 -3.335 -2.336 0.00 0.00 +0.143 C BRANCH 20 21 ATOM 21 C LIG 1 -2.016 -2.885 -2.798 0.00 0.00 +0.137 C ATOM 22 O LIG 1 -1.255 -4.020 -3.245 0.00 0.00 -0.354 OA ATOM 23 C LIG 1 -0.545 -3.650 -4.436 0.00 0.00 +0.142 C ATOM 24 C LIG 1 -0.710 -2.154 -4.602 0.00 0.00 +0.035 C ATOM 25 C LIG 1 -2.058 -1.917 -3.968 0.00 0.00 +0.034 C ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 9 18 TORSDOF 4 ENDMDL MODEL 2967 REMARK Name = DCSD003293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.040 1.799 -0.352 0.00 0.00 +0.115 C ATOM 2 N LIG 1 1.198 1.046 -0.485 0.00 0.00 -0.224 NA ATOM 3 C LIG 1 0.832 -0.163 -0.160 0.00 0.00 +0.168 C ATOM 4 N LIG 1 -0.409 -0.275 0.155 0.00 0.00 -0.273 N ATOM 5 C LIG 1 -0.995 -1.351 0.502 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.197 -2.598 0.559 0.00 0.00 +0.118 C ATOM 7 N LIG 1 1.051 -2.612 0.267 0.00 0.00 -0.238 NA ATOM 8 C LIG 1 1.718 -1.368 -0.135 0.00 0.00 +0.136 C ATOM 9 C LIG 1 -0.977 1.005 0.034 0.00 0.00 +0.152 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 0.387 3.696 -1.907 0.00 0.00 +0.003 A ATOM 11 C LIG 1 0.025 3.237 -0.641 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -0.350 4.144 0.349 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -0.363 5.512 0.074 0.00 0.00 +0.068 A ATOM 14 CL LIG 1 -0.836 6.587 1.342 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -0.002 5.971 -1.193 0.00 0.00 +0.068 A ATOM 16 CL LIG 1 0.003 7.652 -1.595 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 0.373 5.064 -2.183 0.00 0.00 +0.012 A ENDBRANCH 1 11 BRANCH 9 18 ATOM 18 N LIG 1 -2.287 1.281 0.256 0.00 0.00 -0.215 N ATOM 19 H LIG 1 -2.761 0.731 0.936 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -2.955 2.332 -0.470 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 C LIG 1 -4.351 1.942 -0.864 0.00 0.00 -0.000 A ATOM 22 C LIG 1 -5.442 2.469 -0.175 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -6.739 2.108 -0.541 0.00 0.00 +0.037 A ATOM 24 C LIG 1 -6.944 1.219 -1.597 0.00 0.00 +0.139 A ATOM 25 C LIG 1 -5.851 0.692 -2.286 0.00 0.00 +0.037 A ATOM 26 C LIG 1 -4.555 1.054 -1.920 0.00 0.00 +0.001 A BRANCH 24 27 ATOM 27 O LIG 1 -8.209 0.867 -1.955 0.00 0.00 -0.471 OA ATOM 28 C LIG 1 -9.279 1.443 -1.208 0.00 0.00 +0.253 C ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 9 18 TORSDOF 5 ENDMDL MODEL 2968 REMARK Name = DCSD003294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.394 0.983 0.686 0.00 0.00 +0.115 C ATOM 2 N LIG 1 0.241 1.570 0.528 0.00 0.00 -0.224 NA ATOM 3 C LIG 1 -0.626 0.579 0.082 0.00 0.00 +0.168 C ATOM 4 N LIG 1 0.005 -0.596 -0.038 0.00 0.00 -0.273 NA ATOM 5 C LIG 1 -0.645 -1.708 -0.411 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -2.000 -1.589 -0.688 0.00 0.00 +0.118 C ATOM 7 N LIG 1 -2.676 -0.419 -0.592 0.00 0.00 -0.238 NA ATOM 8 C LIG 1 -1.970 0.663 -0.199 0.00 0.00 +0.136 C ATOM 9 C LIG 1 1.430 -0.502 0.299 0.00 0.00 +0.152 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.458 2.717 2.082 0.00 0.00 +0.003 A ATOM 11 C LIG 1 2.583 1.656 1.186 0.00 0.00 +0.021 A ATOM 12 C LIG 1 3.847 1.240 0.769 0.00 0.00 +0.014 A ATOM 13 C LIG 1 4.987 1.885 1.248 0.00 0.00 +0.068 A ATOM 14 CL LIG 1 6.526 1.324 0.696 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 4.862 2.947 2.145 0.00 0.00 +0.068 A ATOM 16 CL LIG 1 6.235 3.787 2.776 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 3.598 3.363 2.562 0.00 0.00 +0.012 A ENDBRANCH 1 11 BRANCH 9 18 ATOM 18 N LIG 1 1.790 -1.293 1.458 0.00 0.00 -0.215 NA ATOM 19 H LIG 1 0.969 -1.423 2.053 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 2.301 -2.603 1.067 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 C LIG 1 3.128 -3.230 2.152 0.00 0.00 -0.001 A ATOM 22 C LIG 1 2.521 -4.044 3.108 0.00 0.00 -0.002 A ATOM 23 C LIG 1 3.289 -4.628 4.115 0.00 0.00 +0.011 A ATOM 24 C LIG 1 4.664 -4.398 4.166 0.00 0.00 +0.058 A ATOM 25 CL LIG 1 5.612 -5.119 5.408 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 5.271 -3.585 3.209 0.00 0.00 +0.011 A ATOM 27 C LIG 1 4.503 -3.000 2.202 0.00 0.00 -0.002 A ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 9 18 TORSDOF 4 ENDMDL MODEL 2969 REMARK Name = DCSD003295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.101 1.258 0.345 0.00 0.00 +0.147 C ATOM 2 N LIG 1 -0.181 -0.022 0.659 0.00 0.00 -0.300 N ATOM 3 C LIG 1 -0.660 -0.770 -0.497 0.00 0.00 +0.139 C ATOM 4 N LIG 1 -0.816 0.222 -1.585 0.00 0.00 -0.228 NA ATOM 5 C LIG 1 0.386 -1.819 -0.845 0.00 0.00 +0.152 C ATOM 6 N LIG 1 0.706 -2.631 0.337 0.00 0.00 -0.208 NA ATOM 7 H LIG 1 1.401 -3.332 0.081 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 1.239 -1.806 1.431 0.00 0.00 +0.114 C ATOM 9 C LIG 1 0.255 -0.719 1.862 0.00 0.00 +0.127 C ATOM 10 C LIG 1 -0.535 1.363 -1.019 0.00 0.00 +0.114 C ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 -0.632 2.638 -1.734 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -1.860 3.059 -2.245 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -1.952 4.273 -2.925 0.00 0.00 +0.068 A ATOM 14 CL LIG 1 -3.500 4.742 -3.536 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -0.817 5.066 -3.094 0.00 0.00 +0.068 A ATOM 16 CL LIG 1 -0.865 6.580 -3.929 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 0.410 4.645 -2.583 0.00 0.00 +0.012 A ATOM 18 C LIG 1 0.503 3.431 -1.903 0.00 0.00 +0.003 A ENDBRANCH 10 11 BRANCH 1 19 ATOM 19 N LIG 1 0.339 2.287 1.045 0.00 0.00 -0.220 N ATOM 20 H LIG 1 0.806 3.046 0.564 0.00 0.00 +0.000 HD BRANCH 19 21 ATOM 21 C LIG 1 0.175 2.369 2.494 0.00 0.00 +0.118 C BRANCH 21 22 ATOM 22 C LIG 1 0.040 3.807 2.988 0.00 0.00 +0.050 C BRANCH 22 26 ATOM 23 C LIG 1 -3.388 5.824 1.359 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.499 5.114 2.554 0.00 0.00 -0.000 A ATOM 25 C LIG 1 -2.387 4.460 3.083 0.00 0.00 -0.004 A ATOM 26 C LIG 1 -1.163 4.515 2.416 0.00 0.00 -0.020 A ATOM 27 C LIG 1 -1.052 5.225 1.220 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -2.164 5.880 0.692 0.00 0.00 -0.000 A ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 5 ENDMDL MODEL 2970 REMARK Name = DCSD003296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.223 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -4.262 2.825 4.437 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -3.093 2.190 4.854 0.00 0.00 +0.009 A ATOM 4 C LIG 1 -1.931 2.934 5.063 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -1.940 4.313 4.856 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -3.110 4.949 4.439 0.00 0.00 +0.140 A ATOM 7 F LIG 1 -3.118 6.273 4.237 0.00 0.00 -0.204 F ATOM 8 C LIG 1 -4.271 4.205 4.230 0.00 0.00 +0.029 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.154 N ATOM 10 H LIG 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -1.296 0.230 3.407 0.00 0.00 +0.422 C ATOM 12 O LIG 1 -1.798 0.854 2.478 0.00 0.00 -0.225 OA BRANCH 11 13 ATOM 13 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 0.562 -0.396 2.073 0.00 0.00 +0.138 C ATOM 15 C LIG 1 -0.346 -1.018 1.014 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.855 -1.197 2.208 0.00 0.00 +0.044 C ATOM 17 C LIG 1 0.867 1.064 1.740 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 1 9 BRANCH 1 18 ATOM 18 C LIG 1 -3.459 0.404 6.535 0.00 0.00 +0.389 C ATOM 19 OXT LIG 1 -4.503 -0.285 6.714 0.00 0.00 -0.243 OA ATOM 20 O LIG 1 -2.672 0.899 7.394 0.00 0.00 -0.243 OA ENDBRANCH 1 18 TORSDOF 5 ENDMDL MODEL 2971 REMARK Name = DCSD003297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -4.671 2.827 2.550 0.00 0.00 -0.474 OA ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -7.853 1.050 2.961 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -6.733 1.830 3.250 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -5.771 2.060 2.266 0.00 0.00 +0.138 A ATOM 5 C LIG 1 -5.930 1.512 0.994 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -7.050 0.732 0.705 0.00 0.00 -0.008 A ATOM 7 C LIG 1 -8.011 0.502 1.688 0.00 0.00 -0.003 A BRANCH 6 8 ATOM 8 C LIG 1 -7.219 0.145 -0.656 0.00 0.00 +0.094 C ATOM 9 BR LIG 1 -5.983 -1.340 -0.882 0.00 0.00 -0.076 Br ENDBRANCH 6 8 ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 C LIG 1 -3.477 2.521 1.842 0.00 0.00 +0.223 C BRANCH 10 11 ATOM 11 C LIG 1 -2.277 2.857 2.708 0.00 0.00 +0.120 C BRANCH 11 12 ATOM 12 N LIG 1 -1.046 2.510 1.997 0.00 0.00 -0.270 NA ATOM 13 C LIG 1 -0.728 3.533 0.991 0.00 0.00 +0.072 C ATOM 14 C LIG 1 0.530 3.160 0.205 0.00 0.00 +0.017 C ATOM 15 C LIG 1 1.715 2.923 1.134 0.00 0.00 +0.003 C ATOM 16 C LIG 1 1.346 1.922 2.223 0.00 0.00 +0.017 C ATOM 17 C LIG 1 0.063 2.334 2.945 0.00 0.00 +0.072 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 2972 REMARK Name = DCSD003298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.123 0.338 0.775 0.00 0.00 +0.090 C ATOM 2 C LIG 1 1.413 0.543 1.097 0.00 0.00 +0.068 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 0.212 -1.535 -0.854 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -0.243 -0.260 -0.520 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -1.046 0.450 -1.413 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -1.393 -0.116 -2.640 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -0.937 -1.392 -2.974 0.00 0.00 +0.139 A ATOM 8 C LIG 1 -0.135 -2.101 -2.080 0.00 0.00 +0.037 A BRANCH 7 9 ATOM 9 O LIG 1 -1.276 -1.944 -4.171 0.00 0.00 -0.471 OA ATOM 10 C LIG 1 -0.776 -3.251 -4.447 0.00 0.00 +0.253 C ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 2 11 ATOM 11 N LIG 1 1.948 1.075 2.229 0.00 0.00 -0.303 N ATOM 12 C LIG 1 2.966 2.119 2.175 0.00 0.00 +0.112 C ATOM 13 C LIG 1 1.723 0.470 3.538 0.00 0.00 +0.112 C ENDBRANCH 2 11 BRANCH 1 14 ATOM 14 C LIG 1 -0.905 0.746 1.778 0.00 0.00 +0.343 C ATOM 15 O LIG 1 -1.052 1.885 2.198 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 -1.639 -0.340 2.146 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 -2.667 -0.096 3.112 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 5 ENDMDL MODEL 2973 REMARK Name = DCSD003299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.114 -0.395 -2.648 0.00 0.00 -0.267 NA ATOM 2 C LIG 1 -2.742 -1.632 -2.161 0.00 0.00 +0.094 C ATOM 3 C LIG 1 -2.951 -1.575 -0.648 0.00 0.00 +0.114 C ATOM 4 N LIG 1 -1.705 -1.262 0.046 0.00 0.00 -0.243 N ATOM 5 C LIG 1 -0.983 -0.097 -0.470 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -1.336 -1.967 1.194 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -1.940 -2.945 1.631 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.817 -0.181 -1.988 0.00 0.00 +0.094 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -1.950 -0.439 -4.100 0.00 0.00 +0.120 C BRANCH 9 10 ATOM 10 C LIG 1 -3.275 -0.126 -4.772 0.00 0.00 +0.223 C BRANCH 10 11 ATOM 11 O LIG 1 -3.102 -0.136 -6.183 0.00 0.00 -0.474 OA BRANCH 11 16 ATOM 12 C LIG 1 -5.112 -1.496 -8.932 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -6.401 -1.235 -8.467 0.00 0.00 +0.011 A ATOM 14 C LIG 1 -6.584 -0.606 -7.236 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -5.478 -0.236 -6.470 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -4.189 -0.497 -6.936 0.00 0.00 +0.139 A ATOM 17 C LIG 1 -4.006 -1.127 -8.167 0.00 0.00 +0.037 A BRANCH 13 18 ATOM 18 C LIG 1 -7.583 -1.631 -9.285 0.00 0.00 +0.209 C BRANCH 18 19 ATOM 19 O LIG 1 -7.727 -0.728 -10.375 0.00 0.00 -0.215 OA ATOM 20 H LIG 1 -8.504 -1.020 -10.879 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 11 16 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 6 21 ATOM 21 O LIG 1 -0.218 -1.449 1.794 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 0.226 -2.115 2.982 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -0.887 -2.042 4.026 0.00 0.00 +0.044 C ATOM 24 C LIG 1 1.475 -1.388 3.477 0.00 0.00 +0.044 C ATOM 25 C LIG 1 0.552 -3.567 2.633 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 8 ENDMDL MODEL 2974 REMARK Name = DCSD003300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.463 1.635 -0.344 0.00 0.00 +0.008 C ATOM 2 C LIG 1 -1.892 0.241 -0.317 0.00 0.00 +0.035 C ATOM 3 BR LIG 1 -3.723 -0.098 -0.175 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 -0.989 -0.755 -0.411 0.00 0.00 +0.011 C ATOM 5 C LIG 1 0.459 -0.445 -0.585 0.00 0.00 +0.056 C ATOM 6 C LIG 1 1.472 -1.246 0.184 0.00 0.00 +0.192 C ATOM 7 N LIG 1 2.245 -0.484 0.905 0.00 0.00 -0.130 NA ATOM 8 N LIG 1 1.792 0.869 0.809 0.00 0.00 -0.147 NA ATOM 9 C LIG 1 0.742 0.881 0.056 0.00 0.00 +0.106 C ATOM 10 C LIG 1 -0.185 2.001 -0.161 0.00 0.00 +0.021 C ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 1.542 -2.601 0.041 0.00 0.00 -0.105 N ATOM 12 H LIG 1 2.225 -3.102 0.566 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.907 -3.048 -0.585 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 2975 REMARK Name = DCSD003301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.192 -3.006 -2.488 0.00 0.00 -0.001 A ATOM 2 C LIG 1 3.615 -3.123 -1.223 0.00 0.00 -0.021 A ATOM 3 C LIG 1 2.610 -4.064 -0.999 0.00 0.00 -0.001 A ATOM 4 C LIG 1 2.182 -4.888 -2.040 0.00 0.00 +0.037 A ATOM 5 C LIG 1 2.758 -4.771 -3.305 0.00 0.00 +0.139 A ATOM 6 C LIG 1 3.763 -3.830 -3.529 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.073 -2.244 -0.111 0.00 0.00 +0.047 C ATOM 8 C LIG 1 5.526 -2.242 0.267 0.00 0.00 +0.150 C ATOM 9 C LIG 1 4.513 -2.865 1.183 0.00 0.00 +0.032 C BRANCH 8 10 ATOM 10 S LIG 1 6.066 -0.625 0.871 0.00 0.00 +0.060 S ATOM 11 CL LIG 1 7.283 -0.944 2.493 0.00 0.00 +0.055 Cl ATOM 12 O LIG 1 6.930 -0.021 -0.136 0.00 0.00 -0.157 OA ATOM 13 O LIG 1 4.907 0.081 1.403 0.00 0.00 -0.157 OA ENDBRANCH 8 10 ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 O LIG 1 2.338 -5.573 -4.321 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 1.307 -6.513 -4.023 0.00 0.00 +0.253 C ENDBRANCH 5 14 TORSDOF 3 ENDMDL MODEL 2976 REMARK Name = DCSD003302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.051 0.244 0.637 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -3.264 -0.379 0.945 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -3.310 -1.754 0.836 0.00 0.00 +0.059 A ATOM 4 C LIG 1 -4.416 -2.679 1.085 0.00 0.00 +0.260 C ATOM 5 O LIG 1 -5.524 -2.330 1.449 0.00 0.00 -0.269 OA ATOM 6 N LIG 1 -3.916 -3.940 0.821 0.00 0.00 -0.183 N ATOM 7 C LIG 1 -2.591 -3.908 0.427 0.00 0.00 +0.260 C ATOM 8 O LIG 1 -1.837 -4.813 0.119 0.00 0.00 -0.269 OA ATOM 9 C LIG 1 -2.208 -2.496 0.439 0.00 0.00 +0.059 A ATOM 10 C LIG 1 -1.002 -1.902 0.130 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -0.931 -0.510 0.234 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.645 -5.086 0.936 0.00 0.00 +0.167 C ATOM 13 N LIG 1 -4.193 -6.249 1.312 0.00 0.00 -0.132 NA ATOM 14 N LIG 1 -5.260 -7.202 1.275 0.00 0.00 -0.147 NA ATOM 15 C LIG 1 -6.318 -6.593 0.852 0.00 0.00 +0.106 C ATOM 16 C LIG 1 -7.595 -7.202 0.453 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -8.223 -6.566 -0.549 0.00 0.00 +0.008 C ATOM 18 C LIG 1 -7.673 -5.378 -1.191 0.00 0.00 +0.035 C ATOM 19 BR LIG 1 -8.429 -4.844 -2.814 0.00 0.00 -0.049 Br ATOM 20 C LIG 1 -6.668 -4.690 -0.614 0.00 0.00 +0.011 C ATOM 21 C LIG 1 -6.131 -5.111 0.712 0.00 0.00 +0.054 C ENDBRANCH 6 12 TORSDOF 1 ENDMDL MODEL 2977 REMARK Name = DCSD003303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.246 -0.226 0.672 0.00 0.00 +0.225 A ATOM 2 N LIG 1 0.030 -0.677 1.170 0.00 0.00 -0.185 N ATOM 3 H LIG 1 0.066 -1.185 2.050 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.208 -0.495 0.575 0.00 0.00 +0.277 A ATOM 5 O LIG 1 -2.255 -0.918 1.063 0.00 0.00 -0.266 OA ATOM 6 C LIG 1 -1.213 0.259 -0.720 0.00 0.00 +0.042 A ATOM 7 C LIG 1 -2.526 0.481 -1.399 0.00 0.00 +0.036 C ATOM 8 C LIG 1 -0.039 0.695 -1.202 0.00 0.00 +0.079 A ATOM 9 C LIG 1 1.185 0.445 -0.494 0.00 0.00 +0.323 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 2.400 0.933 -1.055 0.00 0.00 +0.084 N ATOM 11 O LIG 1 2.998 0.172 -1.827 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 2.746 2.073 -0.719 0.00 0.00 -0.576 OA ENDBRANCH 9 10 BRANCH 1 13 ATOM 13 N LIG 1 2.381 -0.494 1.391 0.00 0.00 -0.187 N ATOM 14 H LIG 1 3.110 0.195 1.291 0.00 0.00 +0.000 HD BRANCH 13 16 ATOM 15 C LIG 1 2.039 -2.816 1.962 0.00 0.00 +0.019 A ATOM 16 C LIG 1 2.639 -1.584 2.224 0.00 0.00 +0.100 A ATOM 17 C LIG 1 3.494 -1.443 3.317 0.00 0.00 +0.156 A ATOM 18 F LIG 1 4.075 -0.263 3.578 0.00 0.00 -0.203 F ATOM 19 C LIG 1 3.749 -2.533 4.148 0.00 0.00 +0.037 A ATOM 20 C LIG 1 3.150 -3.765 3.886 0.00 0.00 +0.032 A ATOM 21 I LIG 1 3.530 -5.390 5.124 0.00 0.00 -0.042 I ATOM 22 C LIG 1 2.295 -3.907 2.793 0.00 0.00 +0.007 A ENDBRANCH 13 16 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 2978 REMARK Name = DCSD003304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.014 1.235 -5.426 0.00 0.00 +0.006 A ATOM 2 C LIG 1 4.396 1.109 -5.342 0.00 0.00 +0.038 A ATOM 3 C LIG 1 4.935 0.658 -4.148 0.00 0.00 +0.171 A ATOM 4 N LIG 1 4.200 0.332 -3.062 0.00 0.00 -0.213 NA ATOM 5 C LIG 1 2.860 0.467 -3.181 0.00 0.00 +0.133 A ATOM 6 C LIG 1 2.224 0.910 -4.329 0.00 0.00 +0.034 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 2.050 0.143 -2.084 0.00 0.00 -0.293 N ATOM 8 C LIG 1 0.694 0.453 -1.782 0.00 0.00 +0.094 C ATOM 9 C LIG 1 0.859 -0.388 -0.512 0.00 0.00 +0.043 C ATOM 10 C LIG 1 2.366 -0.332 -0.780 0.00 0.00 +0.094 C ENDBRANCH 5 7 BRANCH 3 11 ATOM 11 N LIG 1 6.345 0.535 -4.078 0.00 0.00 -0.107 N ATOM 12 H LIG 1 6.755 0.168 -3.248 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 6.886 0.729 -4.893 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 2979 REMARK Name = DCSD003306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.014 1.235 -5.426 0.00 0.00 +0.005 A ATOM 2 C LIG 1 4.396 1.110 -5.342 0.00 0.00 +0.026 A ATOM 3 C LIG 1 4.935 0.658 -4.148 0.00 0.00 +0.117 A ATOM 4 BR LIG 1 6.821 0.479 -4.010 0.00 0.00 -0.028 Br ATOM 5 N LIG 1 4.200 0.332 -3.061 0.00 0.00 -0.224 NA ATOM 6 C LIG 1 2.860 0.467 -3.181 0.00 0.00 +0.132 A ATOM 7 C LIG 1 2.224 0.910 -4.329 0.00 0.00 +0.034 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 2.050 0.143 -2.084 0.00 0.00 -0.293 N ATOM 9 C LIG 1 0.694 0.453 -1.782 0.00 0.00 +0.094 C ATOM 10 C LIG 1 0.859 -0.388 -0.512 0.00 0.00 +0.043 C ATOM 11 C LIG 1 2.366 -0.332 -0.780 0.00 0.00 +0.094 C ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 2980 REMARK Name = DCSD003307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.845 1.485 1.047 0.00 0.00 -0.475 OA ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -2.396 4.382 -1.137 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -2.189 3.067 -0.720 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -2.046 2.780 0.637 0.00 0.00 +0.142 A ATOM 5 C LIG 1 -2.108 3.808 1.578 0.00 0.00 +0.079 A ATOM 6 C LIG 1 -2.315 5.123 1.161 0.00 0.00 +0.199 A ATOM 7 C LIG 1 -2.458 5.410 -0.197 0.00 0.00 +0.042 A BRANCH 6 8 ATOM 8 O LIG 1 -2.374 6.127 2.078 0.00 0.00 -0.286 OA ATOM 9 H LIG 1 -2.258 5.771 2.974 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 C LIG 1 -1.089 1.296 2.231 0.00 0.00 +0.210 C BRANCH 10 11 ATOM 11 C LIG 1 -0.360 -0.038 2.135 0.00 0.00 +0.103 C ATOM 12 C LIG 1 0.432 -0.337 3.406 0.00 0.00 +0.151 C ATOM 13 O LIG 1 1.138 -1.568 3.269 0.00 0.00 -0.334 OA ATOM 14 C LIG 1 1.974 -1.623 2.106 0.00 0.00 +0.187 C ATOM 15 O LIG 1 1.274 -1.323 0.891 0.00 0.00 -0.334 OA ATOM 16 C LIG 1 2.413 -3.085 1.981 0.00 0.00 +0.061 C ATOM 17 C LIG 1 3.225 -0.752 2.268 0.00 0.00 +0.061 C ATOM 18 C LIG 1 0.575 -0.081 0.929 0.00 0.00 +0.151 C ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2981 REMARK Name = DCSD003308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.100 1.629 0.879 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -1.031 2.902 1.463 0.00 0.00 -0.008 A ATOM 3 C LIG 1 -2.296 3.603 1.892 0.00 0.00 +0.115 C ATOM 4 N LIG 1 -2.065 4.717 2.819 0.00 0.00 -0.213 NA ATOM 5 H LIG 1 -2.935 5.235 2.945 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.039 5.616 2.294 0.00 0.00 +0.094 C ATOM 7 C LIG 1 0.311 4.899 2.233 0.00 0.00 +0.045 C ATOM 8 C LIG 1 0.216 3.540 1.587 0.00 0.00 -0.017 A ATOM 9 C LIG 1 1.377 2.883 1.159 0.00 0.00 +0.071 A ATOM 10 C LIG 1 1.298 1.613 0.590 0.00 0.00 +0.290 A ATOM 11 C LIG 1 0.061 0.988 0.448 0.00 0.00 +0.075 A ENDROOT BRANCH 10 12 ATOM 12 N LIG 1 2.479 0.956 0.154 0.00 0.00 +0.081 N ATOM 13 O LIG 1 3.583 1.536 0.290 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 2.386 -0.187 -0.356 0.00 0.00 -0.576 OA ENDBRANCH 10 12 TORSDOF 1 ENDMDL MODEL 2982 REMARK Name = DCSD003309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.135 -1.898 1.044 0.00 0.00 +0.291 C ATOM 2 O LIG 1 0.342 -2.013 -0.386 0.00 0.00 -0.424 OA ATOM 3 C LIG 1 0.559 -0.923 -1.164 0.00 0.00 +0.344 C ATOM 4 O LIG 1 0.961 -1.012 -2.317 0.00 0.00 -0.245 OA ATOM 5 C LIG 1 0.231 0.383 -0.551 0.00 0.00 +0.097 A ATOM 6 C LIG 1 -0.360 0.437 0.716 0.00 0.00 +0.144 A ATOM 7 C LIG 1 -0.743 1.684 1.226 0.00 0.00 +0.305 A ATOM 8 C LIG 1 -0.506 2.855 0.504 0.00 0.00 +0.077 A ATOM 9 C LIG 1 0.104 2.791 -0.745 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.469 1.556 -1.278 0.00 0.00 +0.008 A ATOM 11 N LIG 1 -0.605 -0.721 1.435 0.00 0.00 -0.189 N ATOM 12 H LIG 1 -0.966 -0.659 2.380 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 15 ATOM 13 C LIG 1 -0.688 -5.166 2.744 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.003 -4.021 2.338 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.612 -3.117 1.467 0.00 0.00 +0.073 A ATOM 16 C LIG 1 -1.904 -3.358 1.002 0.00 0.00 +0.145 A ATOM 17 C LIG 1 -2.589 -4.504 1.408 0.00 0.00 +0.037 A ATOM 18 C LIG 1 -1.980 -5.408 2.279 0.00 0.00 +0.003 A BRANCH 16 19 ATOM 19 O LIG 1 -2.513 -2.486 0.151 0.00 0.00 -0.424 OA BRANCH 19 20 ATOM 20 C LIG 1 -3.930 -2.389 0.218 0.00 0.00 +0.509 C ATOM 21 F LIG 1 -4.476 -3.211 -0.711 0.00 0.00 -0.155 F ATOM 22 F LIG 1 -4.270 -1.123 -0.138 0.00 0.00 -0.155 F ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 1 15 BRANCH 7 23 ATOM 23 N LIG 1 -1.370 1.806 2.500 0.00 0.00 +0.082 N ATOM 24 O LIG 1 -0.651 1.965 3.513 0.00 0.00 +0.042 OA ATOM 25 O LIG 1 -2.619 1.749 2.565 0.00 0.00 -0.576 OA ENDBRANCH 7 23 TORSDOF 4 ENDMDL MODEL 2983 REMARK Name = DCSD003310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.072 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.272 0.066 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 3.942 -2.263 2.774 0.00 0.00 +0.020 A ATOM 9 C LIG 1 5.039 -1.525 3.188 0.00 0.00 +0.102 A ATOM 10 N LIG 1 6.064 -2.032 3.909 0.00 0.00 -0.210 NA ATOM 11 C LIG 1 5.982 -3.343 4.229 0.00 0.00 +0.231 A ATOM 12 C LIG 1 4.929 -4.167 3.864 0.00 0.00 +0.088 A ATOM 13 BR LIG 1 4.863 -5.994 4.339 0.00 0.00 -0.044 Br ATOM 14 C LIG 1 3.893 -3.608 3.123 0.00 0.00 +0.013 A BRANCH 11 15 ATOM 15 O LIG 1 7.028 -3.843 4.960 0.00 0.00 -0.456 OA ATOM 16 C LIG 1 8.068 -2.933 5.294 0.00 0.00 +0.254 C ENDBRANCH 11 15 ENDBRANCH 3 8 BRANCH 2 17 ATOM 17 C LIG 1 4.060 -2.235 -0.148 0.00 0.00 +0.419 C ATOM 18 F LIG 1 4.202 -3.568 0.100 0.00 0.00 -0.166 F ATOM 19 F LIG 1 5.268 -1.674 0.149 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.935 -2.123 -1.502 0.00 0.00 -0.166 F ENDBRANCH 2 17 TORSDOF 3 ENDMDL MODEL 2984 REMARK Name = DCSD003311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.130 -1.111 2.461 0.00 0.00 +0.022 A ATOM 2 C LIG 1 0.996 -2.034 1.424 0.00 0.00 +0.050 A ATOM 3 C LIG 1 2.020 -2.946 1.165 0.00 0.00 +0.034 A ATOM 4 C LIG 1 3.177 -2.934 1.944 0.00 0.00 +0.107 A ATOM 5 C LIG 1 3.311 -2.011 2.981 0.00 0.00 +0.112 A ATOM 6 C LIG 1 2.287 -1.100 3.240 0.00 0.00 +0.095 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.164 -2.047 0.643 0.00 0.00 -0.303 N ATOM 8 C LIG 1 -1.443 -1.628 1.227 0.00 0.00 +0.123 C ATOM 9 C LIG 1 -2.595 -2.181 0.394 0.00 0.00 +0.164 C ATOM 10 O LIG 1 -2.450 -1.800 -0.974 0.00 0.00 -0.350 OA ATOM 11 C LIG 1 -1.257 -2.357 -1.526 0.00 0.00 +0.164 C ATOM 12 C LIG 1 -0.030 -1.815 -0.802 0.00 0.00 +0.123 C ENDBRANCH 2 7 BRANCH 4 13 ATOM 13 N LIG 1 4.201 -3.867 1.663 0.00 0.00 -0.127 N ATOM 14 H LIG 1 5.009 -3.891 2.249 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 4.056 -4.545 0.944 0.00 0.00 +0.000 HD ENDBRANCH 4 13 BRANCH 5 16 ATOM 16 N LIG 1 4.483 -2.001 3.773 0.00 0.00 -0.126 N ATOM 17 H LIG 1 5.225 -2.628 3.546 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 4.582 -1.305 4.481 0.00 0.00 +0.000 HD ENDBRANCH 5 16 BRANCH 6 19 ATOM 19 C LIG 1 2.392 -0.123 4.317 0.00 0.00 +0.343 C ATOM 20 O LIG 1 3.029 -0.303 5.361 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 1.699 1.019 4.026 0.00 0.00 -0.441 OA ATOM 22 C LIG 1 1.727 2.058 5.010 0.00 0.00 +0.256 C ENDBRANCH 19 21 ENDBRANCH 6 19 TORSDOF 5 ENDMDL MODEL 2985 REMARK Name = DCSD003312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.810 -3.272 5.705 0.00 0.00 +0.125 A ATOM 2 C LIG 1 4.010 -3.822 6.125 0.00 0.00 +0.241 A ATOM 3 N LIG 1 4.561 -3.599 7.339 0.00 0.00 -0.209 NA ATOM 4 C LIG 1 3.874 -2.784 8.170 0.00 0.00 +0.102 A ATOM 5 C LIG 1 2.667 -2.186 7.846 0.00 0.00 +0.021 A ATOM 6 C LIG 1 2.131 -2.439 6.588 0.00 0.00 +0.023 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.987 -1.325 8.786 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.129 -1.540 10.157 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.472 -0.709 11.064 0.00 0.00 +0.004 A ATOM 10 C LIG 1 0.674 0.337 10.601 0.00 0.00 +0.071 A ATOM 11 C LIG 1 0.532 0.551 9.230 0.00 0.00 +0.004 A ATOM 12 C LIG 1 1.188 -0.280 8.322 0.00 0.00 +0.000 A BRANCH 10 13 ATOM 13 C LIG 1 -0.029 1.225 11.571 0.00 0.00 +0.419 C ATOM 14 F LIG 1 0.833 1.877 12.405 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -0.899 0.562 12.389 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -0.774 2.204 10.977 0.00 0.00 -0.166 F ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 1 17 ATOM 17 N LIG 1 2.281 -3.536 4.432 0.00 0.00 -0.189 N ATOM 18 H LIG 1 2.849 -4.154 3.864 0.00 0.00 +0.000 HD BRANCH 17 21 ATOM 19 C LIG 1 -0.012 -2.577 1.744 0.00 0.00 +0.006 A ATOM 20 C LIG 1 1.140 -2.997 2.399 0.00 0.00 +0.036 A ATOM 21 C LIG 1 1.099 -3.107 3.779 0.00 0.00 +0.153 A ATOM 22 N LIG 1 0.007 -2.832 4.528 0.00 0.00 -0.214 NA ATOM 23 C LIG 1 -1.094 -2.426 3.857 0.00 0.00 +0.133 A ATOM 24 C LIG 1 -1.155 -2.284 2.480 0.00 0.00 +0.034 A BRANCH 23 25 ATOM 25 N LIG 1 -2.252 -2.128 4.583 0.00 0.00 -0.288 N ATOM 26 C LIG 1 -3.487 -2.878 4.330 0.00 0.00 +0.124 C ATOM 27 C LIG 1 -4.685 -2.083 4.840 0.00 0.00 +0.164 C ATOM 28 O LIG 1 -4.508 -1.738 6.213 0.00 0.00 -0.350 OA ATOM 29 C LIG 1 -3.371 -0.890 6.375 0.00 0.00 +0.164 C ATOM 30 C LIG 1 -2.100 -1.617 5.952 0.00 0.00 +0.124 C ENDBRANCH 23 25 ENDBRANCH 17 21 ENDBRANCH 1 17 BRANCH 2 31 ATOM 31 O LIG 1 4.711 -4.649 5.285 0.00 0.00 -0.455 OA ATOM 32 C LIG 1 5.934 -5.177 5.781 0.00 0.00 +0.254 C ENDBRANCH 2 31 TORSDOF 6 ENDMDL MODEL 2986 REMARK Name = DCSD003313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.071 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.967 -2.276 2.728 0.00 0.00 +0.020 A ATOM 8 C LIG 1 3.931 -3.622 3.051 0.00 0.00 +0.102 A ATOM 9 N LIG 1 4.911 -4.265 3.725 0.00 0.00 -0.210 NA ATOM 10 C LIG 1 5.978 -3.519 4.090 0.00 0.00 +0.231 A ATOM 11 C LIG 1 6.110 -2.168 3.815 0.00 0.00 +0.088 A ATOM 12 BR LIG 1 7.624 -1.171 4.348 0.00 0.00 -0.044 Br ATOM 13 C LIG 1 5.081 -1.542 3.120 0.00 0.00 +0.013 A BRANCH 10 14 ATOM 14 O LIG 1 6.963 -4.185 4.772 0.00 0.00 -0.456 OA ATOM 15 C LIG 1 6.750 -5.570 5.014 0.00 0.00 +0.254 C ENDBRANCH 10 14 ENDBRANCH 3 7 BRANCH 4 16 ATOM 16 C LIG 1 1.719 -1.082 4.169 0.00 0.00 +0.419 C ATOM 17 F LIG 1 2.768 -0.432 4.749 0.00 0.00 -0.166 F ATOM 18 F LIG 1 1.716 -2.335 4.709 0.00 0.00 -0.166 F ATOM 19 F LIG 1 0.596 -0.478 4.654 0.00 0.00 -0.166 F ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2987 REMARK Name = DCSD003314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.074 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.034 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.272 0.067 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.030 -2.220 -0.115 0.00 0.00 +0.020 A ATOM 9 C LIG 1 4.003 -3.549 -0.505 0.00 0.00 +0.102 A ATOM 10 N LIG 1 5.002 -4.160 -1.181 0.00 0.00 -0.210 NA ATOM 11 C LIG 1 6.079 -3.398 -1.479 0.00 0.00 +0.231 A ATOM 12 C LIG 1 6.203 -2.062 -1.135 0.00 0.00 +0.088 A ATOM 13 BR LIG 1 7.730 -1.041 -1.577 0.00 0.00 -0.044 Br ATOM 14 C LIG 1 5.155 -1.469 -0.440 0.00 0.00 +0.013 A BRANCH 11 15 ATOM 15 O LIG 1 7.083 -4.030 -2.164 0.00 0.00 -0.456 OA ATOM 16 C LIG 1 6.878 -5.402 -2.479 0.00 0.00 +0.254 C ENDBRANCH 11 15 ENDBRANCH 2 8 BRANCH 3 17 ATOM 17 C LIG 1 3.970 -2.280 2.808 0.00 0.00 +0.419 C ATOM 18 F LIG 1 5.182 -1.694 2.590 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.147 -3.606 2.542 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.761 -2.208 4.155 0.00 0.00 -0.166 F ENDBRANCH 3 17 TORSDOF 3 ENDMDL MODEL 2988 REMARK Name = DCSD003315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.005 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.072 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.567 0.224 2.785 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.011 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.030 -2.219 -0.115 0.00 0.00 +0.020 A ATOM 9 C LIG 1 4.004 -3.549 -0.505 0.00 0.00 +0.102 A ATOM 10 N LIG 1 5.003 -4.159 -1.181 0.00 0.00 -0.210 NA ATOM 11 C LIG 1 6.079 -3.397 -1.479 0.00 0.00 +0.231 A ATOM 12 C LIG 1 6.203 -2.061 -1.135 0.00 0.00 +0.088 A ATOM 13 BR LIG 1 7.731 -1.040 -1.576 0.00 0.00 -0.044 Br ATOM 14 C LIG 1 5.155 -1.468 -0.440 0.00 0.00 +0.013 A BRANCH 11 15 ATOM 15 O LIG 1 7.084 -4.029 -2.164 0.00 0.00 -0.456 OA ATOM 16 C LIG 1 6.878 -5.401 -2.479 0.00 0.00 +0.254 C ENDBRANCH 11 15 ENDBRANCH 2 8 BRANCH 3 17 ATOM 17 C LIG 1 3.970 -2.281 2.807 0.00 0.00 +0.419 C ATOM 18 F LIG 1 5.182 -1.695 2.590 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.147 -3.607 2.540 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.762 -2.210 4.154 0.00 0.00 -0.166 F ENDBRANCH 3 17 TORSDOF 3 ENDMDL MODEL 2989 REMARK Name = DCSD003316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.002 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.071 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.020 A ATOM 8 C LIG 1 4.728 -3.301 0.448 0.00 0.00 +0.102 A ATOM 9 N LIG 1 5.780 -3.903 -0.151 0.00 0.00 -0.210 NA ATOM 10 C LIG 1 6.158 -3.400 -1.347 0.00 0.00 +0.231 A ATOM 11 C LIG 1 5.536 -2.329 -1.970 0.00 0.00 +0.088 A ATOM 12 BR LIG 1 6.105 -1.665 -3.645 0.00 0.00 -0.044 Br ATOM 13 C LIG 1 4.458 -1.737 -1.323 0.00 0.00 +0.013 A BRANCH 10 14 ATOM 14 O LIG 1 7.225 -4.020 -1.942 0.00 0.00 -0.456 OA ATOM 15 C LIG 1 7.806 -5.111 -1.238 0.00 0.00 +0.254 C ENDBRANCH 10 14 ENDBRANCH 2 7 BRANCH 5 16 ATOM 16 C LIG 1 -0.390 0.129 2.675 0.00 0.00 +0.419 C ATOM 17 F LIG 1 -0.010 1.140 3.510 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -1.077 -0.755 3.458 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.327 0.672 1.844 0.00 0.00 -0.166 F ENDBRANCH 5 16 TORSDOF 3 ENDMDL MODEL 2990 REMARK Name = DCSD003317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.667 -0.680 0.003 0.00 0.00 +0.113 C ATOM 2 N LIG 1 1.261 -0.890 1.338 0.00 0.00 -0.243 N ATOM 3 C LIG 1 0.517 -0.188 2.370 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -0.241 0.895 1.616 0.00 0.00 +0.036 C ATOM 5 C LIG 1 2.483 -1.497 1.606 0.00 0.00 +0.405 C ATOM 6 O LIG 1 3.028 -1.494 2.708 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 -0.562 0.234 0.267 0.00 0.00 +0.113 C ATOM 8 C LIG 1 -1.933 -0.503 0.370 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -2.226 -1.381 1.167 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 -2.768 0.043 -0.610 0.00 0.00 -0.179 N ATOM 11 H LIG 1 -3.724 -0.244 -0.783 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 -2.130 1.056 -1.313 0.00 0.00 +0.070 A ATOM 13 C LIG 1 -2.657 1.819 -2.337 0.00 0.00 +0.016 A ATOM 14 C LIG 1 -1.832 2.794 -2.899 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -0.521 2.981 -2.429 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -0.012 2.195 -1.390 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -0.832 1.226 -0.837 0.00 0.00 +0.003 A ENDROOT BRANCH 1 21 ATOM 18 C LIG 1 -0.207 -4.269 -2.213 0.00 0.00 +0.000 A ATOM 19 C LIG 1 0.148 -3.101 -2.889 0.00 0.00 -0.000 A ATOM 20 C LIG 1 0.431 -1.939 -2.171 0.00 0.00 -0.003 A ATOM 21 C LIG 1 0.359 -1.945 -0.778 0.00 0.00 -0.003 A ATOM 22 C LIG 1 0.004 -3.112 -0.102 0.00 0.00 -0.003 A ATOM 23 C LIG 1 -0.279 -4.274 -0.820 0.00 0.00 -0.000 A ENDBRANCH 1 21 BRANCH 5 24 ATOM 24 O LIG 1 3.019 -2.098 0.499 0.00 0.00 -0.442 OA BRANCH 24 25 ATOM 25 C LIG 1 4.283 -2.745 0.683 0.00 0.00 +0.138 C ATOM 26 C LIG 1 5.303 -1.700 1.134 0.00 0.00 +0.044 C ATOM 27 C LIG 1 4.690 -3.349 -0.659 0.00 0.00 +0.044 C ATOM 28 C LIG 1 4.120 -3.839 1.738 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 3 ENDMDL MODEL 2991 REMARK Name = DCSD003318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.036 0.996 0.439 0.00 0.00 +0.113 C ATOM 2 N LIG 1 -0.199 2.124 -0.498 0.00 0.00 -0.243 N ATOM 3 C LIG 1 -0.330 1.664 -1.871 0.00 0.00 +0.098 C ATOM 4 C LIG 1 0.273 0.267 -1.859 0.00 0.00 +0.036 C ATOM 5 C LIG 1 -0.048 3.473 -0.195 0.00 0.00 +0.405 C ATOM 6 O LIG 1 -0.013 4.370 -1.035 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 -0.087 -0.268 -0.465 0.00 0.00 +0.112 C ATOM 8 C LIG 1 -1.471 -0.981 -0.530 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -2.516 -0.474 -0.911 0.00 0.00 -0.274 OA ATOM 10 N LIG 1 -1.276 -2.296 -0.087 0.00 0.00 -0.254 N ATOM 11 C LIG 1 0.067 -2.541 0.221 0.00 0.00 +0.051 A ATOM 12 C LIG 1 0.649 -3.714 0.670 0.00 0.00 +0.015 A ATOM 13 C LIG 1 2.026 -3.712 0.901 0.00 0.00 +0.001 A ATOM 14 C LIG 1 2.787 -2.554 0.680 0.00 0.00 -0.000 A ATOM 15 C LIG 1 2.183 -1.379 0.227 0.00 0.00 -0.003 A ATOM 16 C LIG 1 0.815 -1.384 0.001 0.00 0.00 +0.001 A ENDROOT BRANCH 1 20 ATOM 17 C LIG 1 -2.786 0.937 3.755 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -1.500 0.421 3.906 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -0.609 0.440 2.833 0.00 0.00 -0.003 A ATOM 20 C LIG 1 -1.006 0.976 1.607 0.00 0.00 -0.003 A ATOM 21 C LIG 1 -2.292 1.492 1.456 0.00 0.00 -0.003 A ATOM 22 C LIG 1 -3.183 1.473 2.529 0.00 0.00 -0.000 A ENDBRANCH 1 20 BRANCH 5 23 ATOM 23 O LIG 1 0.062 3.693 1.152 0.00 0.00 -0.442 OA BRANCH 23 24 ATOM 24 C LIG 1 0.227 5.057 1.556 0.00 0.00 +0.138 C ATOM 25 C LIG 1 1.512 5.597 0.931 0.00 0.00 +0.044 C ATOM 26 C LIG 1 0.321 5.077 3.080 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -0.987 5.854 1.081 0.00 0.00 +0.044 C ENDBRANCH 23 24 ENDBRANCH 5 23 BRANCH 10 28 ATOM 28 C LIG 1 -2.309 -3.299 0.024 0.00 0.00 +0.125 C BRANCH 28 29 ATOM 29 C LIG 1 -2.447 -4.105 -1.235 0.00 0.00 -0.002 A ATOM 30 C LIG 1 -1.698 -5.271 -1.401 0.00 0.00 -0.003 A ATOM 31 C LIG 1 -1.825 -6.020 -2.570 0.00 0.00 -0.000 A ATOM 32 C LIG 1 -2.701 -5.605 -3.574 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.450 -4.440 -3.407 0.00 0.00 -0.000 A ATOM 34 C LIG 1 -3.322 -3.690 -2.238 0.00 0.00 -0.003 A ENDBRANCH 28 29 ENDBRANCH 10 28 TORSDOF 5 ENDMDL MODEL 2992 REMARK Name = DCSD003319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.036 0.996 0.439 0.00 0.00 +0.113 C ATOM 2 N LIG 1 -0.199 2.124 -0.498 0.00 0.00 -0.243 N ATOM 3 C LIG 1 -0.330 1.664 -1.871 0.00 0.00 +0.098 C ATOM 4 C LIG 1 0.273 0.267 -1.859 0.00 0.00 +0.036 C ATOM 5 C LIG 1 -0.048 3.473 -0.195 0.00 0.00 +0.405 C ATOM 6 O LIG 1 -0.013 4.370 -1.035 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 -0.087 -0.268 -0.465 0.00 0.00 +0.112 C ATOM 8 C LIG 1 -1.471 -0.981 -0.530 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -2.516 -0.474 -0.911 0.00 0.00 -0.274 OA ATOM 10 N LIG 1 -1.276 -2.296 -0.087 0.00 0.00 -0.254 N ATOM 11 C LIG 1 0.067 -2.541 0.221 0.00 0.00 +0.051 A ATOM 12 C LIG 1 0.649 -3.714 0.670 0.00 0.00 +0.015 A ATOM 13 C LIG 1 2.026 -3.712 0.901 0.00 0.00 +0.001 A ATOM 14 C LIG 1 2.787 -2.554 0.680 0.00 0.00 -0.000 A ATOM 15 C LIG 1 2.183 -1.379 0.227 0.00 0.00 -0.003 A ATOM 16 C LIG 1 0.815 -1.384 0.001 0.00 0.00 +0.001 A ENDROOT BRANCH 1 20 ATOM 17 C LIG 1 -2.786 0.937 3.755 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -1.500 0.421 3.906 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -0.609 0.440 2.833 0.00 0.00 -0.003 A ATOM 20 C LIG 1 -1.006 0.976 1.607 0.00 0.00 -0.003 A ATOM 21 C LIG 1 -2.292 1.492 1.456 0.00 0.00 -0.003 A ATOM 22 C LIG 1 -3.183 1.473 2.529 0.00 0.00 -0.000 A ENDBRANCH 1 20 BRANCH 5 23 ATOM 23 O LIG 1 0.062 3.693 1.152 0.00 0.00 -0.442 OA BRANCH 23 24 ATOM 24 C LIG 1 0.227 5.057 1.556 0.00 0.00 +0.138 C ATOM 25 C LIG 1 1.512 5.597 0.931 0.00 0.00 +0.044 C ATOM 26 C LIG 1 0.321 5.077 3.080 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -0.987 5.854 1.081 0.00 0.00 +0.044 C ENDBRANCH 23 24 ENDBRANCH 5 23 BRANCH 10 28 ATOM 28 C LIG 1 -2.309 -3.299 0.024 0.00 0.00 +0.125 C BRANCH 28 29 ATOM 29 C LIG 1 -2.810 -3.437 1.433 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -3.374 -2.345 2.084 0.00 0.00 +0.018 A ATOM 31 C LIG 1 -3.820 -2.525 3.383 0.00 0.00 +0.099 A ATOM 32 N LIG 1 -3.739 -3.694 4.057 0.00 0.00 -0.242 NA ATOM 33 C LIG 1 -3.185 -4.733 3.392 0.00 0.00 +0.099 A ATOM 34 C LIG 1 -2.710 -4.657 2.092 0.00 0.00 +0.018 A ENDBRANCH 28 29 ENDBRANCH 10 28 TORSDOF 5 ENDMDL MODEL 2993 REMARK Name = DCSD003320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.691 -0.471 -0.795 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.751 -1.403 -0.336 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -1.866 -2.620 -0.322 0.00 0.00 -0.274 OA ATOM 4 C LIG 1 -0.529 -0.603 0.190 0.00 0.00 +0.108 C ATOM 5 C LIG 1 0.817 -0.894 -0.516 0.00 0.00 +0.090 C ATOM 6 N LIG 1 1.817 -0.648 0.535 0.00 0.00 -0.247 N ATOM 7 C LIG 1 1.221 -0.615 1.864 0.00 0.00 +0.098 C ATOM 8 C LIG 1 3.155 -0.398 0.268 0.00 0.00 +0.405 C ATOM 9 O LIG 1 3.575 0.087 -0.780 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -0.249 -0.953 1.659 0.00 0.00 +0.036 C ATOM 11 C LIG 1 -0.982 0.829 -0.015 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -0.337 2.024 0.269 0.00 0.00 -0.003 A ATOM 13 C LIG 1 -0.983 3.225 -0.036 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -2.259 3.224 -0.621 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -2.905 2.022 -0.911 0.00 0.00 +0.015 A ATOM 16 C LIG 1 -2.249 0.842 -0.601 0.00 0.00 +0.051 A ENDROOT BRANCH 5 17 ATOM 17 C LIG 1 0.981 -2.316 -1.057 0.00 0.00 +0.019 C ATOM 18 C LIG 1 1.334 -3.281 0.072 0.00 0.00 +0.002 C ATOM 19 C LIG 1 2.045 -2.354 -2.150 0.00 0.00 +0.002 C ENDBRANCH 5 17 BRANCH 1 20 ATOM 20 C LIG 1 -3.975 -0.798 -1.368 0.00 0.00 +0.125 C BRANCH 20 24 ATOM 21 C LIG 1 -7.055 -1.014 1.612 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.785 0.197 0.974 0.00 0.00 -0.000 A ATOM 23 C LIG 1 -5.784 0.267 0.005 0.00 0.00 -0.003 A ATOM 24 C LIG 1 -5.053 -0.874 -0.325 0.00 0.00 -0.002 A ATOM 25 C LIG 1 -5.323 -2.085 0.312 0.00 0.00 -0.003 A ATOM 26 C LIG 1 -6.324 -2.155 1.281 0.00 0.00 -0.000 A ENDBRANCH 20 24 ENDBRANCH 1 20 BRANCH 8 27 ATOM 27 O LIG 1 3.962 -0.752 1.317 0.00 0.00 -0.442 OA BRANCH 27 28 ATOM 28 C LIG 1 5.364 -0.526 1.135 0.00 0.00 +0.138 C ATOM 29 C LIG 1 5.837 -1.349 -0.063 0.00 0.00 +0.044 C ATOM 30 C LIG 1 6.072 -0.977 2.410 0.00 0.00 +0.044 C ATOM 31 C LIG 1 5.588 0.966 0.894 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 5 ENDMDL MODEL 2994 REMARK Name = DCSD003321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.036 0.996 0.439 0.00 0.00 +0.113 C ATOM 2 N LIG 1 -0.199 2.124 -0.498 0.00 0.00 -0.243 N ATOM 3 C LIG 1 -0.330 1.664 -1.871 0.00 0.00 +0.098 C ATOM 4 C LIG 1 0.273 0.267 -1.859 0.00 0.00 +0.036 C ATOM 5 C LIG 1 -0.048 3.473 -0.195 0.00 0.00 +0.405 C ATOM 6 O LIG 1 -0.013 4.370 -1.035 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 -0.087 -0.268 -0.465 0.00 0.00 +0.112 C ATOM 8 C LIG 1 -1.471 -0.981 -0.530 0.00 0.00 +0.235 C ATOM 9 O LIG 1 -2.516 -0.474 -0.911 0.00 0.00 -0.274 OA ATOM 10 N LIG 1 -1.276 -2.296 -0.087 0.00 0.00 -0.250 N ATOM 11 C LIG 1 0.067 -2.541 0.221 0.00 0.00 +0.051 A ATOM 12 C LIG 1 0.649 -3.714 0.670 0.00 0.00 +0.015 A ATOM 13 C LIG 1 2.026 -3.712 0.901 0.00 0.00 +0.001 A ATOM 14 C LIG 1 2.787 -2.554 0.680 0.00 0.00 -0.000 A ATOM 15 C LIG 1 2.183 -1.379 0.227 0.00 0.00 -0.003 A ATOM 16 C LIG 1 0.815 -1.384 0.001 0.00 0.00 +0.001 A ENDROOT BRANCH 1 20 ATOM 17 C LIG 1 -2.786 0.937 3.755 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -1.500 0.421 3.906 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -0.609 0.440 2.833 0.00 0.00 -0.003 A ATOM 20 C LIG 1 -1.006 0.976 1.607 0.00 0.00 -0.003 A ATOM 21 C LIG 1 -2.292 1.492 1.456 0.00 0.00 -0.003 A ATOM 22 C LIG 1 -3.183 1.473 2.529 0.00 0.00 -0.000 A ENDBRANCH 1 20 BRANCH 5 23 ATOM 23 O LIG 1 0.062 3.693 1.152 0.00 0.00 -0.442 OA BRANCH 23 24 ATOM 24 C LIG 1 0.227 5.057 1.556 0.00 0.00 +0.138 C ATOM 25 C LIG 1 1.512 5.597 0.931 0.00 0.00 +0.044 C ATOM 26 C LIG 1 0.321 5.077 3.080 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -0.987 5.854 1.081 0.00 0.00 +0.044 C ENDBRANCH 23 24 ENDBRANCH 5 23 BRANCH 10 28 ATOM 28 C LIG 1 -2.309 -3.299 0.024 0.00 0.00 +0.183 C BRANCH 28 29 ATOM 29 C LIG 1 -2.751 -3.432 1.471 0.00 0.00 +0.246 C ATOM 30 O LIG 1 -2.256 -2.721 2.350 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 -3.731 -4.398 1.722 0.00 0.00 -0.275 N ATOM 32 C LIG 1 -4.300 -5.227 0.667 0.00 0.00 +0.115 C ATOM 33 C LIG 1 -4.258 -4.649 3.062 0.00 0.00 +0.115 C ENDBRANCH 28 29 ENDBRANCH 10 28 TORSDOF 5 ENDMDL MODEL 2995 REMARK Name = DCSD003322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.317 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.134 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.189 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.368 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.189 NA ATOM 6 C LIG 1 1.007 1.760 4.172 0.00 0.00 +0.059 C ATOM 7 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.134 A ATOM 8 C LIG 1 0.083 -0.037 -0.399 0.00 0.00 +0.059 C ENDROOT BRANCH 1 9 ATOM 9 N LIG 1 1.706 1.604 1.359 0.00 0.00 +0.083 N ATOM 10 O LIG 1 1.539 2.773 0.934 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 2.830 1.047 1.351 0.00 0.00 -0.576 OA ENDBRANCH 1 9 BRANCH 4 12 ATOM 12 O LIG 1 -2.607 -1.153 3.316 0.00 0.00 -0.243 OA ATOM 13 H LIG 1 -3.029 -1.642 2.598 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 2996 REMARK Name = DCSD003323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.398 3.835 -0.548 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -0.738 2.562 -0.084 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -0.127 1.462 -0.666 0.00 0.00 +0.001 A ATOM 4 C LIG 1 -0.302 -0.001 -0.370 0.00 0.00 +0.109 C ATOM 5 C LIG 1 0.036 -0.399 1.068 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -0.831 -1.540 1.353 0.00 0.00 -0.245 N ATOM 7 C LIG 1 -1.790 -1.773 0.287 0.00 0.00 +0.098 C ATOM 8 C LIG 1 -0.766 -2.331 2.488 0.00 0.00 +0.405 C ATOM 9 O LIG 1 -1.501 -3.293 2.701 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -1.732 -0.517 -0.573 0.00 0.00 +0.036 C ATOM 11 C LIG 1 0.678 -0.659 -1.377 0.00 0.00 +0.234 C ATOM 12 O LIG 1 0.876 -1.860 -1.491 0.00 0.00 -0.274 OA ATOM 13 N LIG 1 1.275 0.379 -2.106 0.00 0.00 -0.254 N ATOM 14 C LIG 1 0.805 1.631 -1.691 0.00 0.00 +0.051 A ATOM 15 C LIG 1 1.155 2.885 -2.163 0.00 0.00 +0.015 A ATOM 16 C LIG 1 0.541 3.995 -1.580 0.00 0.00 +0.001 A ENDROOT BRANCH 8 17 ATOM 17 O LIG 1 0.214 -1.915 3.348 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 0.354 -2.675 4.554 0.00 0.00 +0.138 C ATOM 19 C LIG 1 -0.958 -2.597 5.333 0.00 0.00 +0.044 C ATOM 20 C LIG 1 1.495 -2.055 5.358 0.00 0.00 +0.044 C ATOM 21 C LIG 1 0.682 -4.120 4.182 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 8 17 BRANCH 13 22 ATOM 22 C LIG 1 2.255 0.207 -3.152 0.00 0.00 +0.125 C BRANCH 22 23 ATOM 23 C LIG 1 3.655 0.401 -2.647 0.00 0.00 +0.001 A ATOM 24 C LIG 1 4.149 -0.410 -1.631 0.00 0.00 +0.018 A ATOM 25 C LIG 1 5.448 -0.191 -1.200 0.00 0.00 +0.099 A ATOM 26 N LIG 1 6.263 0.762 -1.706 0.00 0.00 -0.242 NA ATOM 27 C LIG 1 5.748 1.530 -2.692 0.00 0.00 +0.099 A ATOM 28 C LIG 1 4.464 1.392 -3.193 0.00 0.00 +0.018 A ENDBRANCH 22 23 ENDBRANCH 13 22 TORSDOF 4 ENDMDL MODEL 2997 REMARK Name = DCSD003324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.759 3.097 -1.663 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -0.931 1.977 -1.533 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -0.557 1.581 -0.260 0.00 0.00 +0.003 A ATOM 4 C LIG 1 0.310 0.438 0.188 0.00 0.00 +0.111 C ATOM 5 C LIG 1 -0.198 -0.943 -0.231 0.00 0.00 +0.110 C ATOM 6 N LIG 1 1.008 -1.755 -0.376 0.00 0.00 -0.245 N ATOM 7 C LIG 1 2.217 -0.958 -0.253 0.00 0.00 +0.098 C ATOM 8 C LIG 1 1.032 -3.122 -0.594 0.00 0.00 +0.405 C ATOM 9 O LIG 1 2.060 -3.786 -0.702 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 1.744 0.486 -0.351 0.00 0.00 +0.036 C ATOM 11 C LIG 1 0.286 0.601 1.732 0.00 0.00 +0.250 C ATOM 12 O LIG 1 0.853 -0.117 2.542 0.00 0.00 -0.273 OA ATOM 13 N LIG 1 -0.508 1.716 2.015 0.00 0.00 -0.179 N ATOM 14 H LIG 1 -0.698 2.061 2.948 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -1.004 2.292 0.852 0.00 0.00 +0.070 A ATOM 16 C LIG 1 -1.821 3.401 0.752 0.00 0.00 +0.016 A ATOM 17 C LIG 1 -2.200 3.803 -0.530 0.00 0.00 +0.001 A ENDROOT BRANCH 8 18 ATOM 18 O LIG 1 -0.229 -3.651 -0.676 0.00 0.00 -0.442 OA BRANCH 18 19 ATOM 19 C LIG 1 -0.303 -5.063 -0.902 0.00 0.00 +0.138 C ATOM 20 C LIG 1 0.379 -5.379 -2.232 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -1.781 -5.444 -0.952 0.00 0.00 +0.044 C ATOM 22 C LIG 1 0.398 -5.777 0.253 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 8 18 TORSDOF 2 ENDMDL MODEL 2998 REMARK Name = DCSD003325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.983 3.225 -0.036 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -0.337 2.024 0.269 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -0.982 0.829 -0.015 0.00 0.00 +0.001 A ATOM 4 C LIG 1 -0.529 -0.603 0.190 0.00 0.00 +0.108 C ATOM 5 C LIG 1 0.817 -0.894 -0.516 0.00 0.00 +0.090 C ATOM 6 N LIG 1 1.817 -0.648 0.535 0.00 0.00 -0.247 N ATOM 7 C LIG 1 1.221 -0.615 1.864 0.00 0.00 +0.098 C ATOM 8 C LIG 1 3.155 -0.398 0.268 0.00 0.00 +0.405 C ATOM 9 O LIG 1 3.575 0.087 -0.780 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -0.249 -0.953 1.659 0.00 0.00 +0.036 C ATOM 11 C LIG 1 -1.751 -1.403 -0.336 0.00 0.00 +0.234 C ATOM 12 O LIG 1 -1.866 -2.620 -0.322 0.00 0.00 -0.274 OA ATOM 13 N LIG 1 -2.691 -0.471 -0.795 0.00 0.00 -0.257 N ATOM 14 C LIG 1 -2.249 0.842 -0.601 0.00 0.00 +0.050 A ATOM 15 C LIG 1 -2.905 2.022 -0.911 0.00 0.00 +0.015 A ATOM 16 C LIG 1 -2.259 3.224 -0.621 0.00 0.00 +0.001 A ENDROOT BRANCH 5 17 ATOM 17 C LIG 1 0.981 -2.316 -1.057 0.00 0.00 +0.019 C ATOM 18 C LIG 1 1.334 -3.281 0.072 0.00 0.00 +0.002 C ATOM 19 C LIG 1 2.045 -2.354 -2.150 0.00 0.00 +0.002 C ENDBRANCH 5 17 BRANCH 8 20 ATOM 20 O LIG 1 3.962 -0.752 1.317 0.00 0.00 -0.442 OA BRANCH 20 21 ATOM 21 C LIG 1 5.364 -0.526 1.135 0.00 0.00 +0.138 C ATOM 22 C LIG 1 5.837 -1.349 -0.063 0.00 0.00 +0.044 C ATOM 23 C LIG 1 6.072 -0.977 2.410 0.00 0.00 +0.044 C ATOM 24 C LIG 1 5.588 0.966 0.894 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 8 20 BRANCH 13 25 ATOM 25 C LIG 1 -3.975 -0.798 -1.368 0.00 0.00 +0.116 C BRANCH 25 26 ATOM 26 C LIG 1 -5.092 -0.750 -0.338 0.00 0.00 +0.094 C BRANCH 26 27 ATOM 27 N LIG 1 -6.366 -1.096 -0.908 0.00 0.00 -0.269 NA ATOM 28 C LIG 1 -7.312 -1.541 0.126 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -6.945 0.035 -1.650 0.00 0.00 +0.090 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 13 25 TORSDOF 6 ENDMDL MODEL 2999 REMARK Name = DCSD003326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.983 3.225 -0.036 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -0.337 2.024 0.269 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -0.982 0.829 -0.015 0.00 0.00 +0.001 A ATOM 4 C LIG 1 -0.529 -0.603 0.190 0.00 0.00 +0.108 C ATOM 5 C LIG 1 0.817 -0.894 -0.516 0.00 0.00 +0.090 C ATOM 6 N LIG 1 1.817 -0.648 0.535 0.00 0.00 -0.247 N ATOM 7 C LIG 1 1.221 -0.615 1.864 0.00 0.00 +0.098 C ATOM 8 C LIG 1 3.155 -0.398 0.268 0.00 0.00 +0.405 C ATOM 9 O LIG 1 3.575 0.087 -0.780 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -0.249 -0.953 1.659 0.00 0.00 +0.036 C ATOM 11 C LIG 1 -1.751 -1.403 -0.336 0.00 0.00 +0.234 C ATOM 12 O LIG 1 -1.866 -2.620 -0.322 0.00 0.00 -0.274 OA ATOM 13 N LIG 1 -2.691 -0.471 -0.795 0.00 0.00 -0.257 N ATOM 14 C LIG 1 -3.975 -0.798 -1.368 0.00 0.00 +0.120 C ATOM 15 C LIG 1 -2.249 0.842 -0.601 0.00 0.00 +0.050 A ATOM 16 C LIG 1 -2.905 2.022 -0.911 0.00 0.00 +0.015 A ATOM 17 C LIG 1 -2.259 3.224 -0.621 0.00 0.00 +0.001 A ENDROOT BRANCH 5 18 ATOM 18 C LIG 1 0.981 -2.316 -1.057 0.00 0.00 +0.019 C ATOM 19 C LIG 1 1.334 -3.281 0.072 0.00 0.00 +0.002 C ATOM 20 C LIG 1 2.045 -2.354 -2.150 0.00 0.00 +0.002 C ENDBRANCH 5 18 BRANCH 8 21 ATOM 21 O LIG 1 3.962 -0.752 1.317 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 5.364 -0.526 1.135 0.00 0.00 +0.138 C ATOM 23 C LIG 1 5.837 -1.349 -0.063 0.00 0.00 +0.044 C ATOM 24 C LIG 1 6.072 -0.977 2.410 0.00 0.00 +0.044 C ATOM 25 C LIG 1 5.588 0.966 0.894 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 8 21 TORSDOF 3 ENDMDL MODEL 3000 REMARK Name = DCSD003327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.541 -0.195 2.002 0.00 0.00 +0.107 C ATOM 2 N LIG 1 -0.413 -0.106 3.120 0.00 0.00 -0.214 NA ATOM 3 H LIG 1 0.078 -0.010 4.008 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.218 1.082 2.847 0.00 0.00 +0.090 C ATOM 5 C LIG 1 -1.413 1.095 1.335 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -0.348 0.133 0.783 0.00 0.00 +0.109 C ATOM 7 C LIG 1 -1.047 -1.113 0.166 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -1.810 -1.863 0.758 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -0.641 -1.191 -1.173 0.00 0.00 -0.254 N ATOM 10 C LIG 1 0.211 -0.133 -1.512 0.00 0.00 +0.051 A ATOM 11 C LIG 1 0.807 0.138 -2.733 0.00 0.00 +0.015 A ATOM 12 C LIG 1 1.621 1.269 -2.824 0.00 0.00 +0.001 A ATOM 13 C LIG 1 1.821 2.099 -1.709 0.00 0.00 -0.000 A ATOM 14 C LIG 1 1.212 1.810 -0.486 0.00 0.00 -0.003 A ATOM 15 C LIG 1 0.407 0.684 -0.399 0.00 0.00 +0.001 A ENDROOT BRANCH 1 19 ATOM 16 C LIG 1 2.744 -3.889 1.806 0.00 0.00 +0.000 A ATOM 17 C LIG 1 3.312 -2.711 1.319 0.00 0.00 -0.000 A ATOM 18 C LIG 1 2.598 -1.514 1.383 0.00 0.00 -0.003 A ATOM 19 C LIG 1 1.317 -1.496 1.933 0.00 0.00 -0.006 A ATOM 20 C LIG 1 0.749 -2.673 2.420 0.00 0.00 -0.003 A ATOM 21 C LIG 1 1.463 -3.870 2.356 0.00 0.00 -0.000 A ENDBRANCH 1 19 BRANCH 9 22 ATOM 22 C LIG 1 -1.047 -2.212 -2.109 0.00 0.00 +0.125 C BRANCH 22 23 ATOM 23 C LIG 1 -2.280 -1.818 -2.871 0.00 0.00 -0.002 A ATOM 24 C LIG 1 -2.162 -1.128 -4.078 0.00 0.00 -0.003 A ATOM 25 C LIG 1 -3.306 -0.761 -4.786 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -4.568 -1.084 -4.288 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.686 -1.774 -3.081 0.00 0.00 -0.000 A ATOM 28 C LIG 1 -3.542 -2.141 -2.373 0.00 0.00 -0.003 A ENDBRANCH 22 23 ENDBRANCH 9 22 TORSDOF 3 ENDMDL MODEL 3001 REMARK Name = DCSD003328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.541 -0.195 2.002 0.00 0.00 +0.107 C ATOM 2 N LIG 1 -0.413 -0.106 3.120 0.00 0.00 -0.214 NA ATOM 3 H LIG 1 0.078 -0.010 4.008 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.218 1.082 2.847 0.00 0.00 +0.090 C ATOM 5 C LIG 1 -1.413 1.095 1.335 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -0.348 0.133 0.783 0.00 0.00 +0.109 C ATOM 7 C LIG 1 -1.047 -1.113 0.166 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -1.810 -1.863 0.758 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -0.641 -1.191 -1.173 0.00 0.00 -0.257 N ATOM 10 C LIG 1 -1.047 -2.212 -2.109 0.00 0.00 +0.120 C ATOM 11 C LIG 1 0.211 -0.133 -1.512 0.00 0.00 +0.050 A ATOM 12 C LIG 1 0.807 0.138 -2.733 0.00 0.00 +0.015 A ATOM 13 C LIG 1 1.621 1.269 -2.824 0.00 0.00 +0.001 A ATOM 14 C LIG 1 1.821 2.099 -1.709 0.00 0.00 -0.000 A ATOM 15 C LIG 1 1.212 1.810 -0.486 0.00 0.00 -0.003 A ATOM 16 C LIG 1 0.407 0.684 -0.399 0.00 0.00 +0.001 A ENDROOT BRANCH 1 20 ATOM 17 C LIG 1 2.744 -3.889 1.806 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.312 -2.711 1.319 0.00 0.00 -0.000 A ATOM 19 C LIG 1 2.598 -1.514 1.383 0.00 0.00 -0.003 A ATOM 20 C LIG 1 1.317 -1.496 1.933 0.00 0.00 -0.006 A ATOM 21 C LIG 1 0.749 -2.673 2.420 0.00 0.00 -0.003 A ATOM 22 C LIG 1 1.463 -3.870 2.356 0.00 0.00 -0.000 A ENDBRANCH 1 20 TORSDOF 1 ENDMDL MODEL 3002 REMARK Name = DCSD003329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.541 -0.195 2.002 0.00 0.00 +0.107 C ATOM 2 N LIG 1 -0.413 -0.106 3.120 0.00 0.00 -0.214 NA ATOM 3 H LIG 1 0.078 -0.010 4.008 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.218 1.082 2.847 0.00 0.00 +0.090 C ATOM 5 C LIG 1 -1.413 1.095 1.335 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -0.348 0.133 0.783 0.00 0.00 +0.109 C ATOM 7 C LIG 1 -1.047 -1.113 0.166 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -1.810 -1.863 0.758 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -0.641 -1.191 -1.173 0.00 0.00 -0.248 N ATOM 10 C LIG 1 0.211 -0.133 -1.512 0.00 0.00 +0.051 A ATOM 11 C LIG 1 0.807 0.138 -2.733 0.00 0.00 +0.015 A ATOM 12 C LIG 1 1.621 1.269 -2.824 0.00 0.00 +0.001 A ATOM 13 C LIG 1 1.821 2.099 -1.709 0.00 0.00 -0.000 A ATOM 14 C LIG 1 1.212 1.810 -0.486 0.00 0.00 -0.003 A ATOM 15 C LIG 1 0.407 0.684 -0.399 0.00 0.00 +0.001 A ENDROOT BRANCH 1 19 ATOM 16 C LIG 1 2.744 -3.889 1.806 0.00 0.00 +0.000 A ATOM 17 C LIG 1 3.312 -2.711 1.319 0.00 0.00 -0.000 A ATOM 18 C LIG 1 2.598 -1.514 1.383 0.00 0.00 -0.003 A ATOM 19 C LIG 1 1.317 -1.496 1.933 0.00 0.00 -0.006 A ATOM 20 C LIG 1 0.749 -2.673 2.420 0.00 0.00 -0.003 A ATOM 21 C LIG 1 1.463 -3.870 2.356 0.00 0.00 -0.000 A ENDBRANCH 1 19 BRANCH 9 22 ATOM 22 C LIG 1 -1.047 -2.212 -2.109 0.00 0.00 +0.208 C BRANCH 22 23 ATOM 23 C LIG 1 -2.172 -1.774 -3.018 0.00 0.00 +0.338 C ATOM 24 O LIG 1 -2.639 -2.510 -3.880 0.00 0.00 -0.248 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.579 -0.500 -2.762 0.00 0.00 -0.443 OA ATOM 26 C LIG 1 -3.644 -0.011 -3.585 0.00 0.00 +0.256 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 9 22 TORSDOF 4 ENDMDL MODEL 3003 REMARK Name = DCSD003330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.646 -1.940 -0.400 0.00 0.00 +0.107 C ATOM 2 N LIG 1 2.055 -2.363 -0.334 0.00 0.00 -0.214 NA ATOM 3 H LIG 1 2.568 -1.918 -1.097 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.560 -1.829 0.928 0.00 0.00 +0.090 C ATOM 5 C LIG 1 1.894 -0.466 1.083 0.00 0.00 +0.033 C ATOM 6 C LIG 1 0.717 -0.479 0.093 0.00 0.00 +0.109 C ATOM 7 C LIG 1 0.986 0.552 -1.043 0.00 0.00 +0.234 C ATOM 8 O LIG 1 1.961 0.555 -1.781 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -0.085 1.456 -1.039 0.00 0.00 -0.254 N ATOM 10 C LIG 1 -1.002 1.160 -0.023 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -2.172 1.824 0.304 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -2.922 1.334 1.375 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -2.495 0.205 2.092 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -1.312 -0.453 1.748 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -0.572 0.036 0.683 0.00 0.00 +0.001 A ENDROOT BRANCH 1 19 ATOM 16 C LIG 1 -1.243 -2.567 -4.218 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.131 -2.332 -4.149 0.00 0.00 -0.000 A ATOM 18 C LIG 1 0.742 -2.129 -2.912 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -0.019 -2.161 -1.744 0.00 0.00 -0.006 A ATOM 20 C LIG 1 -1.392 -2.397 -1.812 0.00 0.00 -0.003 A ATOM 21 C LIG 1 -2.004 -2.600 -3.049 0.00 0.00 -0.000 A ENDBRANCH 1 19 BRANCH 9 22 ATOM 22 C LIG 1 -0.239 2.569 -1.945 0.00 0.00 +0.125 C BRANCH 22 23 ATOM 23 C LIG 1 -1.051 2.202 -3.153 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -2.369 2.631 -3.264 0.00 0.00 +0.018 A ATOM 25 C LIG 1 -3.076 2.266 -4.399 0.00 0.00 +0.099 A ATOM 26 N LIG 1 -2.564 1.518 -5.402 0.00 0.00 -0.242 NA ATOM 27 C LIG 1 -1.280 1.120 -5.259 0.00 0.00 +0.099 A ATOM 28 C LIG 1 -0.488 1.432 -4.165 0.00 0.00 +0.018 A ENDBRANCH 22 23 ENDBRANCH 9 22 TORSDOF 3 ENDMDL MODEL 3004 REMARK Name = DCSD003331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.651 -3.151 -1.948 0.00 0.00 +0.149 A ATOM 2 N LIG 1 2.408 -1.926 -2.465 0.00 0.00 -0.210 NA ATOM 3 C LIG 1 1.409 -1.844 -3.372 0.00 0.00 +0.186 A ATOM 4 C LIG 1 0.646 -2.924 -3.785 0.00 0.00 +0.112 A ATOM 5 C LIG 1 0.926 -4.169 -3.231 0.00 0.00 +0.023 A ATOM 6 C LIG 1 1.946 -4.293 -2.294 0.00 0.00 +0.037 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.378 -2.800 -4.726 0.00 0.00 -0.140 N ATOM 8 H LIG 1 -0.531 -1.856 -5.094 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -1.218 -3.789 -5.231 0.00 0.00 +0.425 C ATOM 10 O LIG 1 -1.218 -4.979 -4.940 0.00 0.00 -0.224 OA BRANCH 9 11 ATOM 11 O LIG 1 -2.081 -3.231 -6.135 0.00 0.00 -0.433 OA BRANCH 11 12 ATOM 12 C LIG 1 -3.015 -4.127 -6.748 0.00 0.00 +0.210 C ATOM 13 C LIG 1 -3.885 -3.349 -7.712 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 3 14 ATOM 14 N LIG 1 1.130 -0.571 -3.931 0.00 0.00 -0.106 N ATOM 15 H LIG 1 1.705 0.202 -3.675 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 0.430 -0.499 -4.635 0.00 0.00 +0.000 HD ENDBRANCH 3 14 BRANCH 1 17 ATOM 17 N LIG 1 3.665 -3.291 -1.012 0.00 0.00 -0.215 N ATOM 18 H LIG 1 3.839 -4.216 -0.632 0.00 0.00 +0.000 HD BRANCH 17 19 ATOM 19 C LIG 1 4.486 -2.200 -0.550 0.00 0.00 +0.140 C BRANCH 19 21 ATOM 20 C LIG 1 5.266 -2.672 1.778 0.00 0.00 -0.000 A ATOM 21 C LIG 1 5.536 -2.647 0.410 0.00 0.00 -0.001 A ATOM 22 C LIG 1 6.789 -3.041 -0.061 0.00 0.00 -0.000 A ATOM 23 C LIG 1 7.771 -3.459 0.837 0.00 0.00 +0.029 A ATOM 24 C LIG 1 7.501 -3.483 2.205 0.00 0.00 +0.140 A ATOM 25 F LIG 1 8.446 -3.881 3.067 0.00 0.00 -0.204 F ATOM 26 C LIG 1 6.248 -3.089 2.676 0.00 0.00 +0.029 A ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 7 ENDMDL MODEL 3005 REMARK Name = DCSD003332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.020 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.093 A ATOM 3 BR LIG 1 3.230 -0.145 3.822 0.00 0.00 -0.044 Br ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.285 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.205 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.109 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.054 A ATOM 8 BR LIG 1 -0.168 0.308 -0.719 0.00 0.00 -0.047 Br ENDROOT BRANCH 4 9 ATOM 9 O LIG 1 0.942 -2.091 4.646 0.00 0.00 -0.265 OA ATOM 10 H LIG 1 0.209 -2.685 4.860 0.00 0.00 +0.000 HD ENDBRANCH 4 9 TORSDOF 1 ENDMDL MODEL 3006 REMARK Name = DCSD003333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.088 1.921 0.327 0.00 0.00 +0.008 C ATOM 2 C LIG 1 -0.893 1.033 1.140 0.00 0.00 +0.080 C ATOM 3 C LIG 1 -1.136 -0.240 0.786 0.00 0.00 +0.010 C ATOM 4 C LIG 1 -0.602 -0.748 -0.508 0.00 0.00 +0.041 C ATOM 5 C LIG 1 0.660 0.002 -0.832 0.00 0.00 +0.104 C ATOM 6 N LIG 1 1.639 -0.773 -1.171 0.00 0.00 -0.148 NA ATOM 7 N LIG 1 1.216 -2.128 -0.961 0.00 0.00 -0.146 NA ATOM 8 C LIG 1 -0.005 -2.111 -0.531 0.00 0.00 +0.124 C ATOM 9 C LIG 1 0.697 1.463 -0.662 0.00 0.00 +0.021 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -1.487 1.581 2.411 0.00 0.00 +0.388 C ATOM 11 O LIG 1 -2.584 1.060 2.768 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 -0.817 2.498 2.972 0.00 0.00 -0.241 OA ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 3007 REMARK Name = DCSD003334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.088 1.921 0.327 0.00 0.00 +0.005 C ATOM 2 C LIG 1 -0.893 1.033 1.140 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -1.136 -0.240 0.786 0.00 0.00 +0.006 C ATOM 4 C LIG 1 -0.602 -0.748 -0.508 0.00 0.00 +0.040 C ATOM 5 C LIG 1 0.660 0.002 -0.832 0.00 0.00 +0.104 C ATOM 6 N LIG 1 1.639 -0.773 -1.171 0.00 0.00 -0.148 NA ATOM 7 N LIG 1 1.216 -2.128 -0.961 0.00 0.00 -0.146 NA ATOM 8 C LIG 1 -0.005 -2.111 -0.531 0.00 0.00 +0.124 C ATOM 9 C LIG 1 0.697 1.463 -0.662 0.00 0.00 +0.021 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -1.496 1.513 2.387 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -1.349 2.660 2.790 0.00 0.00 -0.283 OA ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 3008 REMARK Name = DCSD003335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.808 -0.094 -0.202 0.00 0.00 -0.246 N ATOM 2 N LIG 1 -1.891 -1.451 -0.703 0.00 0.00 -0.167 NA ATOM 3 C LIG 1 -0.674 -1.669 -1.090 0.00 0.00 +0.122 C ATOM 4 C LIG 1 0.257 -0.512 -1.006 0.00 0.00 +0.038 C ATOM 5 C LIG 1 1.519 -0.691 -0.230 0.00 0.00 +0.010 C ATOM 6 C LIG 1 1.936 0.291 0.586 0.00 0.00 +0.080 C ATOM 7 C LIG 1 1.179 1.512 0.780 0.00 0.00 +0.008 C ATOM 8 C LIG 1 -0.101 1.626 0.386 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.627 0.418 -0.253 0.00 0.00 +0.080 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 3.244 0.147 1.320 0.00 0.00 +0.388 C ATOM 11 O LIG 1 4.119 -0.558 0.738 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 3.312 0.750 2.432 0.00 0.00 -0.241 OA ENDBRANCH 6 10 BRANCH 1 13 ATOM 13 C LIG 1 -3.034 0.424 0.412 0.00 0.00 +0.154 C BRANCH 13 17 ATOM 14 C LIG 1 -3.196 -0.847 4.505 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.580 0.360 4.173 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -2.528 0.773 2.842 0.00 0.00 -0.002 A ATOM 17 C LIG 1 -3.091 -0.021 1.843 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -3.706 -1.228 2.175 0.00 0.00 -0.002 A ATOM 19 C LIG 1 -3.759 -1.641 3.506 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 3009 REMARK Name = DCSD003336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.130 0.800 -0.040 0.00 0.00 -0.267 NA ATOM 2 C LIG 1 1.140 -0.659 0.080 0.00 0.00 +0.092 C ATOM 3 C LIG 1 -0.241 -1.006 -0.463 0.00 0.00 +0.114 C ATOM 4 C LIG 1 -1.142 0.084 0.150 0.00 0.00 +0.063 C ATOM 5 C LIG 1 -0.172 1.240 0.477 0.00 0.00 +0.079 C ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -2.300 0.470 -0.745 0.00 0.00 +0.010 A ATOM 7 S LIG 1 -3.904 0.292 -0.173 0.00 0.00 -0.091 S ATOM 8 C LIG 1 -4.551 0.890 -1.641 0.00 0.00 +0.035 A ATOM 9 C LIG 1 -3.566 1.218 -2.545 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.261 0.974 -2.027 0.00 0.00 +0.003 A ENDBRANCH 4 6 BRANCH 3 11 ATOM 11 N LIG 1 -0.662 -2.355 -0.109 0.00 0.00 -0.131 NA ATOM 12 H LIG 1 -1.641 -2.554 -0.081 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.025 -3.080 -0.105 0.00 0.00 +0.000 HD ENDBRANCH 3 11 BRANCH 1 14 ATOM 14 C LIG 1 2.247 1.426 0.649 0.00 0.00 +0.099 C BRANCH 14 18 ATOM 15 C LIG 1 2.997 5.399 -0.790 0.00 0.00 +0.000 A ATOM 16 C LIG 1 2.116 5.196 0.272 0.00 0.00 -0.000 A ATOM 17 C LIG 1 1.872 3.905 0.740 0.00 0.00 -0.003 A ATOM 18 C LIG 1 2.510 2.816 0.145 0.00 0.00 -0.006 A ATOM 19 C LIG 1 3.391 3.019 -0.917 0.00 0.00 -0.003 A ATOM 20 C LIG 1 3.634 4.310 -1.385 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 1 14 TORSDOF 4 ENDMDL MODEL 3010 REMARK Name = DCSD003337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.011 -0.834 -0.086 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.012 A ATOM 3 C LIG 1 2.758 -1.846 1.977 0.00 0.00 +0.059 A ATOM 4 CL LIG 1 3.856 -2.826 2.885 0.00 0.00 -0.082 Cl ATOM 5 C LIG 1 1.684 -1.263 2.651 0.00 0.00 +0.023 A ATOM 6 C LIG 1 0.774 -0.466 1.956 0.00 0.00 +0.059 A ATOM 7 CL LIG 1 -0.550 0.254 2.787 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.938 -0.251 0.588 0.00 0.00 +0.011 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.023 -2.218 -0.145 0.00 0.00 +0.023 C ATOM 10 C LIG 1 3.988 -3.409 -0.774 0.00 0.00 +0.153 C BRANCH 10 11 ATOM 11 S LIG 1 2.527 -4.316 -0.686 0.00 0.00 +0.115 S ATOM 12 O LIG 1 2.399 -4.882 0.645 0.00 0.00 -0.142 OA ATOM 13 O LIG 1 1.446 -3.540 -1.269 0.00 0.00 -0.142 OA BRANCH 11 14 ATOM 14 O LIG 1 2.917 -5.518 -1.724 0.00 0.00 -0.221 OA BRANCH 14 15 ATOM 15 C LIG 1 1.971 -6.546 -1.977 0.00 0.00 +0.175 C ATOM 16 C LIG 1 2.563 -7.530 -2.962 0.00 0.00 +0.037 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 3011 REMARK Name = DCSD003338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.328 -5.959 -3.023 0.00 0.00 +0.027 A ATOM 2 C LIG 1 1.278 -5.202 -3.517 0.00 0.00 +0.101 A ATOM 3 N LIG 1 1.081 -3.897 -3.223 0.00 0.00 -0.224 NA ATOM 4 C LIG 1 1.983 -3.326 -2.392 0.00 0.00 +0.202 A ATOM 5 C LIG 1 3.065 -3.996 -1.845 0.00 0.00 +0.321 A ATOM 6 C LIG 1 3.234 -5.337 -2.171 0.00 0.00 +0.080 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.806 -1.998 -2.079 0.00 0.00 -0.288 N ATOM 8 C LIG 1 2.588 -0.966 -2.770 0.00 0.00 +0.094 C ATOM 9 C LIG 1 2.957 0.154 -1.800 0.00 0.00 +0.041 C ATOM 10 C LIG 1 1.712 0.723 -1.117 0.00 0.00 +0.095 C ATOM 11 C LIG 1 0.925 -0.398 -0.435 0.00 0.00 +0.041 C ATOM 12 C LIG 1 0.589 -1.527 -1.410 0.00 0.00 +0.094 C BRANCH 10 13 ATOM 13 N LIG 1 2.068 1.747 -0.166 0.00 0.00 -0.133 NA ATOM 14 H LIG 1 2.836 2.339 -0.388 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 1.421 1.951 0.561 0.00 0.00 +0.000 HD ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 5 16 ATOM 16 N LIG 1 3.993 -3.365 -0.972 0.00 0.00 +0.084 N ATOM 17 O LIG 1 3.774 -3.384 0.263 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 5.004 -2.807 -1.462 0.00 0.00 -0.576 OA ENDBRANCH 5 16 TORSDOF 3 ENDMDL MODEL 3012 REMARK Name = DCSD003340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.576 -1.839 0.789 0.00 0.00 -0.215 N ATOM 2 H LIG 1 1.764 -0.979 0.267 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 3.386 -5.279 -0.591 0.00 0.00 +0.027 A ATOM 4 C LIG 1 2.558 -5.260 0.520 0.00 0.00 +0.101 A ATOM 5 N LIG 1 1.953 -4.149 0.995 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 2.191 -3.001 0.320 0.00 0.00 +0.218 A ATOM 7 C LIG 1 3.002 -2.914 -0.800 0.00 0.00 +0.323 A ATOM 8 C LIG 1 3.607 -4.079 -1.258 0.00 0.00 +0.080 A BRANCH 7 9 ATOM 9 N LIG 1 3.232 -1.689 -1.483 0.00 0.00 +0.084 N ATOM 10 O LIG 1 4.198 -0.970 -1.132 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 2.462 -1.362 -2.418 0.00 0.00 -0.576 OA ENDBRANCH 7 9 ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 C LIG 1 0.720 -1.784 1.927 0.00 0.00 +0.114 C BRANCH 12 13 ATOM 13 C LIG 1 0.218 -0.357 2.129 0.00 0.00 +0.025 C ATOM 14 C LIG 1 1.298 0.520 2.775 0.00 0.00 +0.021 C ATOM 15 C LIG 1 0.763 1.919 3.082 0.00 0.00 +0.089 C ATOM 16 N LIG 1 -0.433 1.872 3.925 0.00 0.00 -0.218 NA ATOM 17 H LIG 1 -0.764 2.822 4.093 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 -1.496 1.096 3.283 0.00 0.00 +0.089 C ATOM 19 C LIG 1 -1.054 -0.336 2.986 0.00 0.00 +0.021 C ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 3013 REMARK Name = DCSD003341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.233 -5.337 -2.169 0.00 0.00 +0.110 A ATOM 2 C LIG 1 2.326 -5.960 -3.019 0.00 0.00 +0.165 A ATOM 3 F LIG 1 2.462 -7.249 -3.349 0.00 0.00 -0.202 F ATOM 4 C LIG 1 1.276 -5.203 -3.514 0.00 0.00 +0.130 A ATOM 5 N LIG 1 1.081 -3.897 -3.222 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 1.983 -3.326 -2.392 0.00 0.00 +0.203 A ATOM 7 C LIG 1 3.066 -3.996 -1.845 0.00 0.00 +0.323 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 1.806 -1.998 -2.079 0.00 0.00 -0.288 N ATOM 9 C LIG 1 2.588 -0.966 -2.770 0.00 0.00 +0.094 C ATOM 10 C LIG 1 2.957 0.154 -1.800 0.00 0.00 +0.041 C ATOM 11 C LIG 1 1.712 0.723 -1.117 0.00 0.00 +0.095 C ATOM 12 C LIG 1 0.925 -0.398 -0.435 0.00 0.00 +0.041 C ATOM 13 C LIG 1 0.589 -1.527 -1.410 0.00 0.00 +0.094 C BRANCH 11 14 ATOM 14 N LIG 1 2.068 1.747 -0.166 0.00 0.00 -0.133 NA ATOM 15 H LIG 1 2.836 2.339 -0.388 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 1.421 1.951 0.561 0.00 0.00 +0.000 HD ENDBRANCH 11 14 ENDBRANCH 6 8 BRANCH 7 17 ATOM 17 N LIG 1 3.995 -3.363 -0.975 0.00 0.00 +0.084 N ATOM 18 O LIG 1 3.778 -3.379 0.260 0.00 0.00 +0.042 OA ATOM 19 O LIG 1 5.006 -2.808 -1.468 0.00 0.00 -0.576 OA ENDBRANCH 7 17 TORSDOF 3 ENDMDL MODEL 3014 REMARK Name = DCSD003342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.608 -4.078 -1.257 0.00 0.00 +0.110 A ATOM 2 C LIG 1 3.389 -5.278 -0.589 0.00 0.00 +0.165 A ATOM 3 F LIG 1 3.959 -6.413 -1.007 0.00 0.00 -0.202 F ATOM 4 C LIG 1 2.561 -5.260 0.522 0.00 0.00 +0.130 A ATOM 5 N LIG 1 1.954 -4.148 0.995 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 2.191 -3.001 0.320 0.00 0.00 +0.218 A ATOM 7 C LIG 1 3.002 -2.913 -0.800 0.00 0.00 +0.325 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 3.228 -1.689 -1.486 0.00 0.00 +0.084 N ATOM 9 O LIG 1 4.192 -0.967 -1.135 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 2.458 -1.366 -2.421 0.00 0.00 -0.576 OA ENDBRANCH 7 8 BRANCH 6 11 ATOM 11 N LIG 1 1.576 -1.839 0.789 0.00 0.00 -0.215 N ATOM 12 H LIG 1 1.764 -0.979 0.267 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 0.720 -1.784 1.927 0.00 0.00 +0.114 C BRANCH 13 14 ATOM 14 C LIG 1 0.218 -0.357 2.129 0.00 0.00 +0.025 C ATOM 15 C LIG 1 1.298 0.520 2.775 0.00 0.00 +0.021 C ATOM 16 C LIG 1 0.763 1.919 3.082 0.00 0.00 +0.089 C ATOM 17 N LIG 1 -0.433 1.872 3.925 0.00 0.00 -0.218 NA ATOM 18 H LIG 1 -0.764 2.822 4.093 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -1.496 1.096 3.283 0.00 0.00 +0.089 C ATOM 20 C LIG 1 -1.054 -0.336 2.986 0.00 0.00 +0.021 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 6 11 TORSDOF 4 ENDMDL MODEL 3015 REMARK Name = DCSD003346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.086 -0.199 2.642 0.00 0.00 -0.220 N ATOM 2 H LIG 1 -1.875 -0.806 3.429 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 -2.250 1.474 5.297 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -3.284 1.221 4.253 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -2.801 0.895 2.866 0.00 0.00 +0.172 C ATOM 6 N LIG 1 -3.210 1.768 1.988 0.00 0.00 -0.130 NA ATOM 7 N LIG 1 -3.924 2.809 2.660 0.00 0.00 -0.127 NA ATOM 8 C LIG 1 -3.913 2.533 3.924 0.00 0.00 +0.187 C ATOM 9 N LIG 1 -4.342 3.370 4.913 0.00 0.00 -0.220 NA ATOM 10 C LIG 1 -3.587 3.354 5.969 0.00 0.00 +0.142 C ATOM 11 C LIG 1 -2.380 2.502 6.150 0.00 0.00 +0.215 C BRANCH 11 12 ATOM 12 O LIG 1 -1.504 2.748 7.175 0.00 0.00 -0.285 OA ATOM 13 H LIG 1 -0.802 2.084 7.184 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 1 5 BRANCH 1 14 ATOM 14 C LIG 1 -1.599 -0.552 1.323 0.00 0.00 +0.098 C ATOM 15 C LIG 1 -1.541 -2.077 1.178 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -0.396 -2.696 1.978 0.00 0.00 +0.099 C ATOM 17 N LIG 1 0.873 -2.041 1.663 0.00 0.00 -0.246 N ATOM 18 C LIG 1 0.895 -0.589 1.859 0.00 0.00 +0.099 C ATOM 19 C LIG 1 1.976 -2.793 1.250 0.00 0.00 +0.405 C ATOM 20 O LIG 1 1.961 -4.012 1.084 0.00 0.00 -0.226 OA ATOM 21 C LIG 1 -0.228 0.086 1.070 0.00 0.00 +0.043 C BRANCH 19 22 ATOM 22 O LIG 1 3.092 -2.026 1.045 0.00 0.00 -0.442 OA BRANCH 22 23 ATOM 23 C LIG 1 4.269 -2.723 0.619 0.00 0.00 +0.138 C ATOM 24 C LIG 1 4.646 -3.741 1.694 0.00 0.00 +0.044 C ATOM 25 C LIG 1 5.379 -1.689 0.445 0.00 0.00 +0.044 C ATOM 26 C LIG 1 3.968 -3.418 -0.708 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 14 TORSDOF 5 ENDMDL MODEL 3016 REMARK Name = DCSD003347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.710 -1.673 -2.004 0.00 0.00 +0.267 C ATOM 2 O LIG 1 2.271 -2.538 -2.758 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 2.141 -1.313 -0.794 0.00 0.00 -0.203 N ATOM 4 H LIG 1 2.595 -0.634 -0.193 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 5.059 -1.027 -1.526 0.00 0.00 +0.015 A ATOM 6 C LIG 1 6.231 -0.358 -1.861 0.00 0.00 +0.054 A ATOM 7 BR LIG 1 7.744 -0.431 -0.743 0.00 0.00 -0.047 Br ATOM 8 C LIG 1 6.250 0.364 -3.044 0.00 0.00 +0.106 A ATOM 9 N LIG 1 5.200 0.457 -3.890 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 4.078 -0.206 -3.531 0.00 0.00 +0.143 A ATOM 11 CL LIG 1 2.789 -0.040 -4.659 0.00 0.00 -0.061 Cl ATOM 12 C LIG 1 3.958 -0.955 -2.371 0.00 0.00 +0.084 A ENDBRANCH 1 12 BRANCH 3 13 ATOM 13 C LIG 1 0.940 -1.938 -0.287 0.00 0.00 +0.099 C ATOM 14 C LIG 1 1.268 -3.185 0.539 0.00 0.00 +0.041 C ATOM 15 C LIG 1 1.833 -2.837 1.918 0.00 0.00 +0.090 C ATOM 16 N LIG 1 0.949 -1.929 2.648 0.00 0.00 -0.218 NA ATOM 17 H LIG 1 1.362 -1.716 3.556 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 0.733 -0.685 1.911 0.00 0.00 +0.090 C ATOM 19 C LIG 1 0.114 -0.949 0.538 0.00 0.00 +0.041 C ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 3017 REMARK Name = DCSD003348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.576 -2.968 -0.516 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.667 -2.807 0.354 0.00 0.00 +0.064 A ATOM 3 C LIG 1 3.651 -3.775 0.522 0.00 0.00 +0.297 A ATOM 4 N LIG 1 4.703 -3.627 1.356 0.00 0.00 -0.102 NA ATOM 5 N LIG 1 4.824 -2.481 2.077 0.00 0.00 -0.102 NA ATOM 6 C LIG 1 3.890 -1.514 1.944 0.00 0.00 +0.297 A ATOM 7 C LIG 1 2.792 -1.624 1.098 0.00 0.00 +0.065 A ATOM 8 C LIG 1 1.825 -0.614 0.965 0.00 0.00 +0.012 A ATOM 9 C LIG 1 0.745 -0.784 0.098 0.00 0.00 +0.035 A ATOM 10 BR LIG 1 -0.553 0.579 -0.073 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 0.621 -1.959 -0.641 0.00 0.00 +0.007 A ENDROOT BRANCH 3 12 ATOM 12 O LIG 1 3.601 -4.955 -0.172 0.00 0.00 -0.264 OA ATOM 13 H LIG 1 4.359 -5.507 0.065 0.00 0.00 +0.000 HD ENDBRANCH 3 12 BRANCH 6 14 ATOM 14 O LIG 1 4.083 -0.391 2.704 0.00 0.00 -0.264 OA ATOM 15 H LIG 1 4.890 -0.485 3.229 0.00 0.00 +0.000 HD ENDBRANCH 6 14 TORSDOF 2 ENDMDL MODEL 3018 REMARK Name = DCSD003349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.957 -0.917 -0.017 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.188 -1.035 -0.669 0.00 0.00 +0.005 A ATOM 3 C LIG 1 3.367 -0.294 -1.821 0.00 0.00 +0.059 A ATOM 4 C LIG 1 4.520 -0.213 -2.713 0.00 0.00 +0.259 C ATOM 5 O LIG 1 5.518 -0.883 -2.518 0.00 0.00 -0.269 OA ATOM 6 N LIG 1 4.173 0.679 -3.722 0.00 0.00 -0.199 N ATOM 7 C LIG 1 2.884 1.163 -3.534 0.00 0.00 +0.259 C ATOM 8 O LIG 1 2.215 1.975 -4.148 0.00 0.00 -0.269 OA ATOM 9 C LIG 1 2.377 0.529 -2.320 0.00 0.00 +0.059 A ATOM 10 C LIG 1 1.154 0.663 -1.694 0.00 0.00 +0.005 A ATOM 11 C LIG 1 0.949 -0.075 -0.525 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 5.030 1.049 -4.810 0.00 0.00 +0.089 A ATOM 13 C LIG 1 6.415 1.057 -4.638 0.00 0.00 +0.154 A ATOM 14 F LIG 1 6.957 0.720 -3.459 0.00 0.00 -0.203 F ATOM 15 C LIG 1 7.247 1.417 -5.698 0.00 0.00 +0.031 A ATOM 16 C LIG 1 6.694 1.769 -6.930 0.00 0.00 +0.009 A ATOM 17 C LIG 1 5.310 1.760 -7.102 0.00 0.00 +0.081 A ATOM 18 C LIG 1 4.478 1.400 -6.042 0.00 0.00 +0.024 A BRANCH 17 19 ATOM 19 C LIG 1 4.728 2.132 -8.402 0.00 0.00 +0.388 C ATOM 20 O LIG 1 5.518 2.460 -9.364 0.00 0.00 -0.241 OA ATOM 21 O LIG 1 3.447 2.116 -8.534 0.00 0.00 -0.241 OA ENDBRANCH 17 19 ENDBRANCH 6 12 TORSDOF 2 ENDMDL MODEL 3019 REMARK Name = DCSD003350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.802 -0.098 -0.360 0.00 0.00 -0.246 N ATOM 2 N LIG 1 -2.038 1.210 0.217 0.00 0.00 -0.167 NA ATOM 3 C LIG 1 -0.955 1.844 -0.104 0.00 0.00 +0.122 C ATOM 4 C LIG 1 0.098 1.040 -0.778 0.00 0.00 +0.039 C ATOM 5 C LIG 1 0.598 1.521 -2.099 0.00 0.00 +0.015 C ATOM 6 C LIG 1 0.808 0.643 -3.099 0.00 0.00 +0.058 C ATOM 7 CL LIG 1 1.455 1.166 -4.610 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.515 -0.774 -2.934 0.00 0.00 +0.013 C ATOM 9 C LIG 1 -0.230 -1.243 -1.918 0.00 0.00 +0.020 C ATOM 10 C LIG 1 -0.690 -0.200 -1.002 0.00 0.00 +0.080 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.916 -1.044 -0.248 0.00 0.00 +0.154 C BRANCH 11 13 ATOM 12 C LIG 1 -4.723 0.301 -1.348 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -3.876 -0.806 -1.375 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -3.921 -1.693 -2.451 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -4.814 -1.472 -3.500 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -5.662 -0.364 -3.472 0.00 0.00 +0.139 A ATOM 17 C LIG 1 -5.616 0.522 -2.397 0.00 0.00 +0.037 A BRANCH 16 18 ATOM 18 O LIG 1 -6.534 -0.150 -4.495 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 -6.528 -1.095 -5.563 0.00 0.00 +0.253 C ENDBRANCH 16 18 ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 3020 REMARK Name = DCSD003351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.080 -2.578 2.760 0.00 0.00 +0.267 C ATOM 2 O LIG 1 0.870 -2.463 3.530 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.203 N ATOM 4 H LIG 1 -0.864 -2.418 0.828 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 -1.863 -4.304 2.684 0.00 0.00 +0.015 A ATOM 6 C LIG 1 -3.058 -4.842 3.148 0.00 0.00 +0.054 A ATOM 7 BR LIG 1 -3.776 -6.410 2.391 0.00 0.00 -0.047 Br ATOM 8 C LIG 1 -3.704 -4.188 4.185 0.00 0.00 +0.106 A ATOM 9 N LIG 1 -3.244 -3.061 4.772 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -2.080 -2.567 4.295 0.00 0.00 +0.143 A ATOM 11 CL LIG 1 -1.561 -1.135 5.094 0.00 0.00 -0.061 Cl ATOM 12 C LIG 1 -1.358 -3.145 3.263 0.00 0.00 +0.084 A ENDBRANCH 1 12 BRANCH 3 13 ATOM 13 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.098 C ATOM 14 C LIG 1 2.013 -2.811 0.232 0.00 0.00 +0.039 C ATOM 15 C LIG 1 1.415 -3.476 -1.012 0.00 0.00 +0.074 C ATOM 16 N LIG 1 1.126 -2.484 -2.057 0.00 0.00 -0.271 NA ATOM 17 C LIG 1 0.605 -3.139 -3.256 0.00 0.00 +0.090 C ATOM 18 C LIG 1 0.183 -1.465 -1.576 0.00 0.00 +0.074 C ATOM 19 C LIG 1 0.738 -0.731 -0.352 0.00 0.00 +0.039 C ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 3021 REMARK Name = DCSD003352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.572 2.387 2.114 0.00 0.00 +0.024 A ATOM 2 C LIG 1 1.339 2.083 0.788 0.00 0.00 +0.106 A ATOM 3 N LIG 1 1.720 2.888 -0.227 0.00 0.00 -0.147 NA ATOM 4 N LIG 1 2.361 4.053 0.056 0.00 0.00 -0.130 NA ATOM 5 C LIG 1 2.602 4.376 1.344 0.00 0.00 +0.189 A ATOM 6 C LIG 1 2.225 3.573 2.402 0.00 0.00 +0.041 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.665 0.866 0.421 0.00 0.00 +0.059 C ATOM 8 C LIG 1 0.164 -0.161 1.392 0.00 0.00 +0.098 C ATOM 9 N LIG 1 -0.418 -1.155 0.461 0.00 0.00 -0.247 N ATOM 10 N LIG 1 -0.290 -0.791 -0.828 0.00 0.00 -0.168 NA ATOM 11 C LIG 1 -1.065 -2.398 0.863 0.00 0.00 +0.154 C ATOM 12 C LIG 1 0.361 0.420 -0.810 0.00 0.00 +0.123 C ENDBRANCH 2 7 BRANCH 5 13 ATOM 13 N LIG 1 3.269 5.588 1.639 0.00 0.00 -0.108 N ATOM 14 H LIG 1 3.545 6.173 0.866 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 N LIG 1 3.788 5.839 2.885 0.00 0.00 +0.006 NA ATOM 16 H LIG 1 4.805 5.805 2.825 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 3.553 6.797 3.139 0.00 0.00 +0.000 HD ENDBRANCH 13 15 ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 3022 REMARK Name = DCSD003353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.933 0.035 -2.699 0.00 0.00 +0.026 A ATOM 2 C LIG 1 1.143 0.692 -1.776 0.00 0.00 +0.138 A ATOM 3 N LIG 1 0.886 2.016 -1.840 0.00 0.00 -0.144 NA ATOM 4 N LIG 1 1.424 2.747 -2.853 0.00 0.00 -0.136 NA ATOM 5 C LIG 1 2.201 2.131 -3.769 0.00 0.00 +0.160 A ATOM 6 CL LIG 1 2.826 3.144 -4.999 0.00 0.00 -0.059 Cl ATOM 7 C LIG 1 2.480 0.779 -3.729 0.00 0.00 +0.034 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.532 -0.026 -0.667 0.00 0.00 +0.181 A ATOM 9 N LIG 1 -0.371 0.584 0.399 0.00 0.00 -0.229 N ATOM 10 N LIG 1 -0.777 -0.420 1.295 0.00 0.00 -0.145 NA ATOM 11 C LIG 1 -0.145 -1.430 0.752 0.00 0.00 +0.221 A ATOM 12 C LIG 1 -1.008 1.883 0.394 0.00 0.00 +0.155 C ATOM 13 N LIG 1 0.627 -1.283 -0.397 0.00 0.00 -0.202 NA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 3023 REMARK Name = DCSD003354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.081 A ATOM 5 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.003 A ATOM 7 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.003 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 1.608 2.159 -0.271 0.00 0.00 +0.373 C ATOM 12 F LIG 1 2.097 1.257 0.631 0.00 0.00 -0.187 F ATOM 13 F LIG 1 2.067 3.375 0.154 0.00 0.00 -0.187 F BRANCH 11 14 ATOM 14 C LIG 1 2.317 1.871 -1.593 0.00 0.00 +0.429 C ATOM 15 O LIG 1 2.552 2.883 -2.313 0.00 0.00 -0.239 OA ATOM 16 O LIG 1 2.575 0.654 -1.815 0.00 0.00 -0.239 OA ENDBRANCH 11 14 ENDBRANCH 7 11 TORSDOF 2 ENDMDL MODEL 3024 REMARK Name = DCSD003355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.205 1.505 3.784 0.00 0.00 +0.033 A ATOM 2 C LIG 1 1.543 1.804 3.552 0.00 0.00 +0.030 A ATOM 3 C LIG 1 2.132 2.788 4.330 0.00 0.00 +0.137 A ATOM 4 N LIG 1 1.486 3.474 5.300 0.00 0.00 -0.239 NA ATOM 5 C LIG 1 0.187 3.156 5.496 0.00 0.00 +0.100 A ATOM 6 C LIG 1 -0.493 2.189 4.772 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.527 3.141 4.131 0.00 0.00 +0.283 C ATOM 8 O LIG 1 4.202 2.581 3.248 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 4.053 4.144 4.955 0.00 0.00 -0.199 N ATOM 10 H LIG 1 3.443 4.613 5.616 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 5.414 4.622 4.863 0.00 0.00 +0.139 C ENDBRANCH 3 7 BRANCH 1 12 ATOM 12 S LIG 1 -0.615 0.247 2.815 0.00 0.00 -0.087 S BRANCH 12 17 ATOM 13 C LIG 1 -0.861 2.670 -0.431 0.00 0.00 +0.019 A ATOM 14 C LIG 1 -0.181 1.942 -1.408 0.00 0.00 +0.089 A ATOM 15 C LIG 1 0.367 0.698 -1.097 0.00 0.00 +0.019 A ATOM 16 C LIG 1 0.235 0.181 0.192 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -0.445 0.908 1.169 0.00 0.00 +0.029 A ATOM 18 C LIG 1 -0.993 2.153 0.858 0.00 0.00 +0.008 A BRANCH 14 19 ATOM 19 N LIG 1 -0.048 2.465 -2.712 0.00 0.00 -0.128 N ATOM 20 H LIG 1 0.401 1.913 -3.415 0.00 0.00 +0.000 HD ATOM 21 H LIG 1 -0.485 3.336 -2.935 0.00 0.00 +0.000 HD ENDBRANCH 14 19 ENDBRANCH 12 17 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 3025 REMARK Name = DCSD003356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.023 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.136 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.996 -2.292 2.757 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 C LIG 1 3.685 -3.772 2.976 0.00 0.00 +0.369 C ATOM 9 O LIG 1 3.570 -4.124 4.184 0.00 0.00 -0.245 OA ATOM 10 O LIG 1 3.572 -4.459 1.921 0.00 0.00 -0.245 OA ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 4 11 ATOM 11 O LIG 1 1.743 -1.090 4.037 0.00 0.00 -0.466 OA BRANCH 11 12 ATOM 12 C LIG 1 0.629 -1.751 4.633 0.00 0.00 +0.291 C BRANCH 12 13 ATOM 13 C LIG 1 1.035 -2.279 5.978 0.00 0.00 +0.270 A ATOM 14 O LIG 1 0.939 -3.624 6.165 0.00 0.00 -0.420 OA ATOM 15 C LIG 1 1.374 -3.740 7.450 0.00 0.00 +0.227 A ATOM 16 N LIG 1 1.703 -2.594 7.998 0.00 0.00 -0.112 NA ATOM 17 C LIG 1 1.412 -5.095 8.015 0.00 0.00 +0.097 C ATOM 18 N LIG 1 1.480 -1.633 7.030 0.00 0.00 -0.108 NA ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 4 11 TORSDOF 5 ENDMDL MODEL 3026 REMARK Name = DCSD003357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 2 H LIG 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 4 O LIG 1 -1.798 0.854 2.478 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C BRANCH 5 8 ATOM 6 C LIG 1 -5.699 -1.290 3.789 0.00 0.00 +0.227 A ATOM 7 O LIG 1 -4.677 -0.411 3.599 0.00 0.00 -0.421 OA ATOM 8 C LIG 1 -4.240 -0.239 4.877 0.00 0.00 +0.248 A ATOM 9 N LIG 1 -4.917 -0.934 5.761 0.00 0.00 -0.110 NA ATOM 10 N LIG 1 -5.876 -1.626 5.045 0.00 0.00 -0.112 NA ATOM 11 C LIG 1 -6.430 -1.723 2.591 0.00 0.00 +0.097 C ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 3 12 ATOM 12 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 0.562 -0.397 2.073 0.00 0.00 +0.138 C ATOM 14 C LIG 1 -0.347 -1.018 1.014 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.855 -1.198 2.208 0.00 0.00 +0.044 C ATOM 16 C LIG 1 0.867 1.063 1.740 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 3027 REMARK Name = DCSD003358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -0.090 -0.942 0.522 0.00 0.00 +0.062 A ATOM 2 S UNK 1 0.364 -2.426 -0.209 0.00 0.00 -0.070 S ATOM 3 C UNK 1 -0.094 -3.245 1.228 0.00 0.00 +0.089 A ATOM 4 N UNK 1 -0.557 -2.498 2.205 0.00 0.00 -0.236 NA ATOM 5 C UNK 1 0.048 -4.716 1.292 0.00 0.00 +0.059 C ATOM 6 C UNK 1 -0.554 -1.178 1.799 0.00 0.00 +0.167 A ENDROOT BRANCH 6 7 ATOM 7 C UNK 1 -1.039 -0.052 2.718 0.00 0.00 +0.406 C ATOM 8 O UNK 1 -0.995 1.115 2.244 0.00 0.00 -0.239 OA ATOM 9 O UNK 1 -1.439 -0.397 3.862 0.00 0.00 -0.239 OA ENDBRANCH 6 7 TORSDOF 1 ENDMDL MODEL 3028 REMARK Name = DCSD003359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.858 -0.800 1.354 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -1.221 -1.944 1.865 0.00 0.00 +0.078 A ATOM 3 C LIG 1 0.082 -2.270 1.479 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.735 -1.430 0.597 0.00 0.00 +0.064 A ATOM 5 N LIG 1 2.002 -1.593 0.052 0.00 0.00 -0.227 N ATOM 6 H LIG 1 2.707 -2.189 0.460 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 2.300 -0.386 -0.705 0.00 0.00 +0.158 C ATOM 8 BR LIG 1 3.054 -0.866 -2.436 0.00 0.00 -0.057 Br ATOM 9 C LIG 1 0.971 0.392 -0.893 0.00 0.00 +0.097 C ATOM 10 C LIG 1 1.084 1.835 -0.505 0.00 0.00 +0.100 C ATOM 11 N LIG 1 0.112 2.681 -0.381 0.00 0.00 -0.159 NA ATOM 12 N LIG 1 -1.183 2.325 -0.555 0.00 0.00 -0.076 N ATOM 13 H LIG 1 -1.741 2.999 -1.073 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -1.874 1.196 -0.146 0.00 0.00 +0.286 C ATOM 15 O LIG 1 -3.101 1.132 -0.256 0.00 0.00 -0.267 OA ATOM 16 C LIG 1 0.089 -0.308 0.079 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -1.191 0.037 0.451 0.00 0.00 +0.056 A ENDROOT BRANCH 2 18 ATOM 18 N LIG 1 -1.903 -2.769 2.761 0.00 0.00 -0.142 N ATOM 19 H LIG 1 -2.857 -2.477 2.996 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -1.459 -3.936 3.376 0.00 0.00 +0.425 C ATOM 21 O LIG 1 -0.365 -4.472 3.246 0.00 0.00 -0.224 OA BRANCH 20 22 ATOM 22 O LIG 1 -2.452 -4.428 4.182 0.00 0.00 -0.441 OA BRANCH 22 23 ATOM 23 C LIG 1 -2.147 -5.636 4.889 0.00 0.00 +0.138 C ATOM 24 C LIG 1 -1.844 -6.733 3.870 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -3.372 -6.002 5.724 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -0.939 -5.380 5.790 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 2 18 TORSDOF 3 ENDMDL MODEL 3029 REMARK Name = DCSD003360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.537 0.399 2.705 0.00 0.00 +0.053 A ATOM 2 C LIG 1 5.696 1.688 3.189 0.00 0.00 +0.107 A ATOM 3 N LIG 1 4.792 2.678 3.017 0.00 0.00 -0.223 NA ATOM 4 C LIG 1 3.675 2.358 2.326 0.00 0.00 +0.204 A ATOM 5 C LIG 1 3.421 1.101 1.801 0.00 0.00 +0.180 A ATOM 6 C LIG 1 4.375 0.108 1.999 0.00 0.00 +0.049 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.703 3.370 2.124 0.00 0.00 -0.104 N ATOM 8 H LIG 1 2.893 4.291 2.455 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.897 3.160 1.576 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 1 10 ATOM 10 S LIG 1 6.778 -0.839 2.975 0.00 0.00 -0.066 S BRANCH 10 13 ATOM 11 C LIG 1 8.006 -2.849 -0.297 0.00 0.00 +0.004 A ATOM 12 C LIG 1 7.665 -2.551 1.017 0.00 0.00 +0.026 A ATOM 13 C LIG 1 7.227 -1.267 1.298 0.00 0.00 +0.111 A ATOM 14 N LIG 1 7.110 -0.287 0.373 0.00 0.00 -0.237 NA ATOM 15 C LIG 1 7.450 -0.615 -0.894 0.00 0.00 +0.099 A ATOM 16 C LIG 1 7.899 -1.868 -1.277 0.00 0.00 +0.021 A ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 5 17 ATOM 17 O LIG 1 2.263 0.814 1.098 0.00 0.00 -0.450 OA BRANCH 17 18 ATOM 18 C LIG 1 2.392 0.392 -0.189 0.00 0.00 +0.148 A ATOM 19 C LIG 1 1.649 -0.691 -0.646 0.00 0.00 +0.058 A ATOM 20 C LIG 1 1.817 -1.082 -1.964 0.00 0.00 +0.102 A ATOM 21 N LIG 1 2.658 -0.476 -2.833 0.00 0.00 -0.242 NA ATOM 22 C LIG 1 3.363 0.572 -2.353 0.00 0.00 +0.102 A ATOM 23 C LIG 1 3.267 1.041 -1.052 0.00 0.00 +0.058 A ENDBRANCH 17 18 ENDBRANCH 5 17 TORSDOF 5 ENDMDL MODEL 3030 REMARK Name = DCSD003361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.244 -1.291 2.493 0.00 0.00 +0.226 A ATOM 2 O LIG 1 2.755 -1.478 3.749 0.00 0.00 -0.422 OA ATOM 3 C LIG 1 3.905 -1.675 4.450 0.00 0.00 +0.245 A ATOM 4 N LIG 1 4.988 -1.617 3.710 0.00 0.00 -0.110 NA ATOM 5 N LIG 1 4.553 -1.364 2.423 0.00 0.00 -0.112 NA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 2.236 -1.034 1.402 0.00 0.00 +0.078 C ATOM 7 C LIG 1 1.225 -2.179 1.190 0.00 0.00 +0.009 C ATOM 8 C LIG 1 -0.147 -1.576 1.470 0.00 0.00 +0.001 C ATOM 9 C LIG 1 0.015 -0.115 1.090 0.00 0.00 +0.001 C ATOM 10 C LIG 1 1.391 0.231 1.638 0.00 0.00 +0.009 C ENDBRANCH 1 6 BRANCH 3 11 ATOM 11 C LIG 1 3.770 -1.917 5.892 0.00 0.00 +0.196 C BRANCH 11 12 ATOM 12 N LIG 1 3.467 -0.717 6.646 0.00 0.00 -0.121 NA ATOM 13 H LIG 1 2.816 -0.060 6.261 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 3.749 -0.670 7.607 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 3031 REMARK Name = DCSD003362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.124 N ATOM 2 H LIG 1 -1.230 -0.595 5.338 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.426 C ATOM 4 O LIG 1 -1.248 -2.304 2.643 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -4.394 -3.813 6.539 0.00 0.00 +0.028 A ATOM 6 C LIG 1 -3.883 -2.730 7.244 0.00 0.00 +0.039 A ATOM 7 BR LIG 1 -4.479 -2.379 9.002 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 -2.931 -1.908 6.651 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -2.528 -2.209 5.360 0.00 0.00 +0.158 A ATOM 10 N LIG 1 -3.002 -3.253 4.643 0.00 0.00 -0.227 NA ATOM 11 C LIG 1 -3.925 -4.030 5.253 0.00 0.00 +0.101 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 0.560 -0.398 2.071 0.00 0.00 +0.138 C ATOM 14 C LIG 1 1.350 -1.693 1.891 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.500 0.806 2.093 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -0.489 -0.242 0.971 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 3032 REMARK Name = DCSD003363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.818 -0.214 0.527 0.00 0.00 +0.141 C ATOM 2 BR LIG 1 -2.487 -0.684 1.239 0.00 0.00 -0.026 Br ATOM 3 N LIG 1 -0.441 1.016 0.435 0.00 0.00 -0.212 NA ATOM 4 C LIG 1 0.828 0.925 -0.069 0.00 0.00 +0.199 C ATOM 5 BR LIG 1 1.827 2.482 -0.386 0.00 0.00 -0.006 Br ATOM 6 N LIG 1 1.314 -0.254 -0.315 0.00 0.00 -0.212 NA ATOM 7 C LIG 1 0.222 -1.169 0.060 0.00 0.00 +0.141 C ATOM 8 BR LIG 1 0.750 -2.288 1.541 0.00 0.00 -0.026 Br ENDROOT TORSDOF 0 ENDMDL MODEL 3033 REMARK Name = DCSD003364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.024 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.123 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.159 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.199 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.044 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.006 -2.207 -0.087 0.00 0.00 -0.125 N ATOM 8 H LIG 1 4.723 -2.674 0.431 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.992 -2.222 -1.086 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 O LIG 1 3.880 -2.229 2.725 0.00 0.00 -0.470 OA ATOM 11 C LIG 1 4.970 -1.392 3.103 0.00 0.00 +0.253 C ENDBRANCH 3 10 BRANCH 5 12 ATOM 12 O LIG 1 -0.288 0.076 2.613 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 -0.922 0.446 1.979 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 3034 REMARK Name = DCSD003365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.536 -0.943 0.078 0.00 0.00 +0.008 A ATOM 2 C LIG 1 -0.126 -2.164 -0.117 0.00 0.00 +0.065 A ATOM 3 C LIG 1 -1.483 -2.251 -0.416 0.00 0.00 +0.144 A ATOM 4 CL LIG 1 -2.524 -0.887 -0.585 0.00 0.00 -0.061 Cl ATOM 5 N LIG 1 -2.131 -3.413 -0.605 0.00 0.00 -0.205 NA ATOM 6 C LIG 1 -1.357 -4.500 -0.483 0.00 0.00 +0.226 A ATOM 7 CL LIG 1 -2.122 -6.011 -0.712 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 -0.039 -4.533 -0.197 0.00 0.00 -0.198 NA ATOM 9 C LIG 1 0.586 -3.365 -0.012 0.00 0.00 +0.168 A ATOM 10 N LIG 1 1.895 -3.350 0.274 0.00 0.00 -0.215 NA ATOM 11 C LIG 1 2.517 -2.161 0.459 0.00 0.00 +0.140 A ATOM 12 CL LIG 1 4.191 -2.274 0.819 0.00 0.00 -0.061 Cl ATOM 13 C LIG 1 1.888 -0.937 0.373 0.00 0.00 +0.031 A ENDROOT TORSDOF 0 ENDMDL MODEL 3035 REMARK Name = DCSD003366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.010 -2.051 -0.387 0.00 0.00 +0.010 A ATOM 2 C LIG 1 -0.214 -0.698 -0.139 0.00 0.00 +0.094 A ATOM 3 C LIG 1 -1.583 -0.152 -0.082 0.00 0.00 +0.286 A ATOM 4 O LIG 1 -2.561 -0.872 -0.250 0.00 0.00 -0.265 OA ATOM 5 N LIG 1 -1.661 1.212 0.173 0.00 0.00 -0.152 N ATOM 6 H LIG 1 -2.592 1.616 0.217 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.591 2.084 0.374 0.00 0.00 +0.373 A ATOM 8 O LIG 1 -0.754 3.285 0.596 0.00 0.00 -0.242 OA ATOM 9 N LIG 1 0.663 1.504 0.307 0.00 0.00 -0.172 N ATOM 10 H LIG 1 1.474 2.099 0.447 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 0.878 0.139 0.056 0.00 0.00 +0.173 A ATOM 12 N LIG 1 2.156 -0.304 0.014 0.00 0.00 -0.215 NA ATOM 13 C LIG 1 2.342 -1.622 -0.229 0.00 0.00 +0.140 A ATOM 14 CL LIG 1 3.983 -2.122 -0.268 0.00 0.00 -0.061 Cl ATOM 15 C LIG 1 1.315 -2.526 -0.434 0.00 0.00 +0.031 A ENDROOT TORSDOF 0 ENDMDL MODEL 3036 REMARK Name = DCSD003367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.006 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.102 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.237 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.115 A ATOM 6 BR LIG 1 1.071 -2.285 5.124 0.00 0.00 -0.028 Br ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.026 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.077 0.141 -0.331 0.00 0.00 +0.186 C ATOM 9 O LIG 1 0.700 0.963 -0.859 0.00 0.00 -0.290 OA BRANCH 8 10 ATOM 10 C LIG 1 -1.368 -0.275 -1.041 0.00 0.00 +0.136 C ATOM 11 BR LIG 1 -1.499 0.546 -2.798 0.00 0.00 -0.072 Br ENDBRANCH 8 10 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 3037 REMARK Name = DCSD003368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.791 -2.155 -0.467 0.00 0.00 +0.119 A ATOM 2 S LIG 1 -3.067 -1.926 0.658 0.00 0.00 -0.062 S ATOM 3 C LIG 1 -2.904 -3.564 1.140 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -1.894 -4.161 0.414 0.00 0.00 +0.109 A ATOM 5 N LIG 1 -1.256 -3.355 -0.508 0.00 0.00 -0.236 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -1.329 0.839 -2.588 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -2.101 -0.044 -1.780 0.00 0.00 +0.148 A ATOM 8 F LIG 1 -3.400 0.132 -1.528 0.00 0.00 -0.204 F ATOM 9 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.081 A ATOM 10 S LIG 1 0.279 -1.012 -1.821 0.00 0.00 -0.082 S ATOM 11 C LIG 1 -0.018 0.431 -2.694 0.00 0.00 +0.038 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 -3.749 -4.102 2.152 0.00 0.00 +0.242 C ATOM 13 O LIG 1 -3.695 -5.283 2.560 0.00 0.00 -0.282 OA ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 3038 REMARK Name = DCSD003369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.807 -2.162 -0.480 0.00 0.00 +0.118 A ATOM 2 S LIG 1 -3.131 -1.951 0.591 0.00 0.00 -0.063 S ATOM 3 C LIG 1 -2.960 -3.584 1.085 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -1.913 -4.166 0.404 0.00 0.00 +0.109 A ATOM 5 N LIG 1 -1.250 -3.353 -0.495 0.00 0.00 -0.236 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -1.254 0.606 -2.881 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -2.051 -0.400 -2.261 0.00 0.00 +0.066 A ATOM 8 CL LIG 1 -3.683 -0.664 -2.709 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.064 A ATOM 10 S LIG 1 0.260 -0.533 -1.146 0.00 0.00 -0.084 S ATOM 11 C LIG 1 0.024 0.642 -2.369 0.00 0.00 +0.036 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 -3.837 -4.133 2.065 0.00 0.00 +0.242 C ATOM 13 O LIG 1 -3.780 -5.311 2.479 0.00 0.00 -0.282 OA ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 3039 REMARK Name = DCSD003370 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.162 0.044 -0.861 0.00 0.00 +0.199 C ATOM 2 N LIG 1 0.340 -0.972 -0.441 0.00 0.00 -0.219 NA ATOM 3 CA LIG 1 -0.510 -0.367 0.311 0.00 0.00 +0.144 C ATOM 4 C LIG 1 -0.283 1.095 0.421 0.00 0.00 +0.123 C ATOM 5 N LIG 1 0.907 1.246 -0.439 0.00 0.00 -0.221 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.617 -1.045 1.010 0.00 0.00 +0.255 C ATOM 7 O LIG 1 -1.804 -2.247 0.918 0.00 0.00 -0.281 OA ENDBRANCH 3 6 TORSDOF 1 ENDMDL MODEL 3040 REMARK Name = DCSD003371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.002 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.083 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.019 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.757 -1.099 4.067 0.00 0.00 -0.224 N ATOM 8 N LIG 1 2.436 -2.021 4.780 0.00 0.00 -0.163 NA ATOM 9 C LIG 1 2.304 -1.643 6.094 0.00 0.00 +0.122 C ATOM 10 C LIG 1 1.577 -0.532 6.268 0.00 0.00 +0.048 C ATOM 11 C LIG 1 1.103 -0.070 4.921 0.00 0.00 +0.114 C ATOM 12 I LIG 1 1.814 1.854 4.499 0.00 0.00 -0.021 I ENDBRANCH 4 7 TORSDOF 1 ENDMDL MODEL 3041 REMARK Name = DCSD003372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.497 -1.690 -1.219 0.00 0.00 -0.175 N ATOM 2 H LIG 1 4.901 -2.512 -1.141 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.901 -0.450 -1.022 0.00 0.00 +0.275 C ATOM 4 O LIG 1 5.434 0.660 -1.070 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 3.471 -0.561 -0.728 0.00 0.00 +0.132 A ATOM 6 C LIG 1 2.613 -1.657 -1.248 0.00 0.00 +0.287 A ATOM 7 O LIG 1 3.059 -2.548 -1.964 0.00 0.00 -0.265 OA ATOM 8 N LIG 1 1.294 -1.562 -0.844 0.00 0.00 -0.185 N ATOM 9 H LIG 1 0.634 -2.271 -1.153 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 0.846 -0.541 -0.039 0.00 0.00 +0.202 A ATOM 11 N LIG 1 1.582 0.417 0.419 0.00 0.00 -0.222 NA ATOM 12 C LIG 1 2.905 0.374 0.050 0.00 0.00 +0.110 A ENDBRANCH 3 5 BRANCH 1 14 ATOM 13 C LIG 1 7.763 -0.911 -1.653 0.00 0.00 +0.020 A ATOM 14 C LIG 1 6.854 -1.961 -1.522 0.00 0.00 +0.074 A ATOM 15 C LIG 1 7.281 -3.278 -1.688 0.00 0.00 +0.020 A ATOM 16 C LIG 1 8.617 -3.546 -1.986 0.00 0.00 +0.038 A ATOM 17 C LIG 1 9.526 -2.496 -2.117 0.00 0.00 +0.139 A ATOM 18 C LIG 1 9.099 -1.179 -1.950 0.00 0.00 +0.038 A BRANCH 17 19 ATOM 19 O LIG 1 10.830 -2.757 -2.407 0.00 0.00 -0.471 OA ATOM 20 C LIG 1 11.706 -1.637 -2.527 0.00 0.00 +0.253 C ENDBRANCH 17 19 ENDBRANCH 1 14 TORSDOF 3 ENDMDL MODEL 3042 REMARK Name = DCSD003374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.124 -0.613 -0.813 0.00 0.00 +0.112 A ATOM 2 N LIG 1 2.011 0.150 -0.556 0.00 0.00 -0.222 NA ATOM 3 C LIG 1 0.949 -0.509 -0.228 0.00 0.00 +0.202 A ATOM 4 N LIG 1 0.873 -1.879 -0.125 0.00 0.00 -0.185 N ATOM 5 H LIG 1 -0.011 -2.303 0.141 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.959 -2.697 -0.372 0.00 0.00 +0.289 A ATOM 7 O LIG 1 1.942 -3.921 -0.294 0.00 0.00 -0.265 OA ATOM 8 C LIG 1 3.188 -1.951 -0.751 0.00 0.00 +0.157 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 4.497 -2.639 -1.065 0.00 0.00 +0.394 C ATOM 10 O LIG 1 4.475 -3.901 -0.984 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 5.450 -1.868 -1.371 0.00 0.00 -0.240 OA ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 3043 REMARK Name = DCSD003375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.011 -2.130 -1.731 0.00 0.00 -0.270 NA ATOM 2 C LIG 1 2.649 -2.721 -0.548 0.00 0.00 +0.090 C ATOM 3 C LIG 1 2.877 -1.661 0.535 0.00 0.00 +0.090 C ATOM 4 N LIG 1 1.613 -1.012 0.905 0.00 0.00 -0.269 NA ATOM 5 C LIG 1 1.832 0.001 1.936 0.00 0.00 +0.090 C ATOM 6 C LIG 1 0.973 -0.423 -0.278 0.00 0.00 +0.090 C ATOM 7 C LIG 1 0.747 -1.482 -1.361 0.00 0.00 +0.090 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.794 -3.142 -2.763 0.00 0.00 +0.084 C BRANCH 8 9 ATOM 9 C LIG 1 1.753 -2.534 -4.156 0.00 0.00 +0.131 C BRANCH 9 10 ATOM 10 C LIG 1 1.551 -3.505 -5.325 0.00 0.00 +0.366 C ATOM 11 O LIG 1 1.368 -4.717 -5.027 0.00 0.00 -0.246 OA ATOM 12 O LIG 1 1.601 -2.958 -6.465 0.00 0.00 -0.246 OA ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 3 ENDMDL MODEL 3044 REMARK Name = DCSD003376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.857 2.181 -1.265 0.00 0.00 +0.112 A ATOM 2 N LIG 1 1.350 3.297 -1.894 0.00 0.00 -0.229 NA ATOM 3 C LIG 1 0.512 3.942 -2.645 0.00 0.00 +0.143 A ATOM 4 N LIG 1 -0.803 3.570 -2.833 0.00 0.00 -0.193 N ATOM 5 H LIG 1 -1.400 4.124 -3.440 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.353 2.456 -2.226 0.00 0.00 +0.288 A ATOM 7 O LIG 1 -2.515 2.090 -2.366 0.00 0.00 -0.265 OA ATOM 8 C LIG 1 0.948 5.168 -3.394 0.00 0.00 +0.074 C ATOM 9 C LIG 1 -0.397 1.715 -1.365 0.00 0.00 +0.157 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -0.779 0.467 -0.603 0.00 0.00 +0.394 C ATOM 11 O LIG 1 -1.978 0.093 -0.750 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 0.147 -0.048 0.086 0.00 0.00 -0.240 OA ENDBRANCH 9 10 TORSDOF 1 ENDMDL MODEL 3045 REMARK Name = DCSD003377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.857 2.181 -1.265 0.00 0.00 +0.112 A ATOM 2 N LIG 1 1.350 3.297 -1.894 0.00 0.00 -0.229 NA ATOM 3 C LIG 1 0.512 3.942 -2.645 0.00 0.00 +0.143 A ATOM 4 N LIG 1 -0.803 3.570 -2.833 0.00 0.00 -0.193 N ATOM 5 H LIG 1 -1.389 4.135 -3.440 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.353 2.456 -2.226 0.00 0.00 +0.288 A ATOM 7 O LIG 1 -2.516 2.092 -2.367 0.00 0.00 -0.265 OA ATOM 8 C LIG 1 0.930 5.178 -3.386 0.00 0.00 +0.074 C ATOM 9 C LIG 1 -0.397 1.715 -1.365 0.00 0.00 +0.152 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -0.752 0.505 -0.621 0.00 0.00 +0.347 C ATOM 11 O LIG 1 -0.234 0.184 0.437 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 -1.722 -0.156 -1.304 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 -2.180 -1.369 -0.698 0.00 0.00 +0.209 C ATOM 14 C LIG 1 -3.252 -1.983 -1.573 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 9 10 TORSDOF 3 ENDMDL MODEL 3046 REMARK Name = DCSD003378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.124 -0.613 -0.813 0.00 0.00 +0.112 A ATOM 2 N LIG 1 2.011 0.150 -0.556 0.00 0.00 -0.222 NA ATOM 3 C LIG 1 0.949 -0.509 -0.228 0.00 0.00 +0.202 A ATOM 4 N LIG 1 0.873 -1.879 -0.125 0.00 0.00 -0.185 N ATOM 5 H LIG 1 -0.011 -2.303 0.141 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.959 -2.697 -0.372 0.00 0.00 +0.288 A ATOM 7 O LIG 1 1.940 -3.921 -0.294 0.00 0.00 -0.265 OA ATOM 8 C LIG 1 3.188 -1.951 -0.751 0.00 0.00 +0.152 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 4.462 -2.603 -1.060 0.00 0.00 +0.347 C ATOM 10 O LIG 1 5.552 -2.089 -0.860 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 4.209 -3.829 -1.584 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 5.364 -4.596 -1.939 0.00 0.00 +0.209 C ATOM 13 C LIG 1 4.917 -5.927 -2.505 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 8 9 TORSDOF 3 ENDMDL MODEL 3047 REMARK Name = DCSD003379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.678 -0.678 0.524 0.00 0.00 +0.227 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.749 0.114 1.128 0.00 0.00 -0.086 N ATOM 3 H LIG 1 1.667 1.128 1.161 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 C LIG 1 2.894 -0.471 1.671 0.00 0.00 +0.535 C ATOM 5 N LIG 1 3.029 -1.855 1.640 0.00 0.00 +0.135 N ATOM 6 H LIG 1 2.309 -2.446 1.230 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 3.850 -2.314 2.026 0.00 0.00 +0.000 HD BRANCH 4 8 ATOM 8 N LIG 1 3.905 0.296 2.241 0.00 0.00 +0.135 N ATOM 9 H LIG 1 4.741 -0.126 2.637 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.834 1.310 2.277 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -0.467 0.188 0.002 0.00 0.00 +0.093 C BRANCH 11 15 ATOM 12 C LIG 1 0.763 2.926 -2.989 0.00 0.00 +0.087 A ATOM 13 C LIG 1 0.775 3.227 -1.636 0.00 0.00 +0.109 A ATOM 14 N LIG 1 0.387 2.369 -0.666 0.00 0.00 -0.247 NA ATOM 15 C LIG 1 -0.032 1.150 -1.076 0.00 0.00 +0.063 A ATOM 16 C LIG 1 -0.082 0.752 -2.402 0.00 0.00 +0.015 A ATOM 17 C LIG 1 0.325 1.663 -3.370 0.00 0.00 +0.013 A BRANCH 12 18 ATOM 18 C LIG 1 1.187 3.881 -3.959 0.00 0.00 +0.102 C ATOM 19 N LIG 1 1.533 4.659 -4.748 0.00 0.00 -0.191 NA ENDBRANCH 12 18 ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 3048 REMARK Name = DCSD003380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.884 -2.727 7.244 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -4.398 -3.810 6.538 0.00 0.00 -0.002 A ATOM 3 C LIG 1 -3.929 -4.027 5.252 0.00 0.00 +0.096 A ATOM 4 N LIG 1 -3.005 -3.251 4.643 0.00 0.00 -0.228 NA ATOM 5 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.158 A ATOM 6 C LIG 1 -2.932 -1.907 6.651 0.00 0.00 +0.036 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.124 N ATOM 8 H LIG 1 -1.229 -0.596 5.339 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.426 C ATOM 10 O LIG 1 -1.249 -2.303 2.643 0.00 0.00 -0.224 OA BRANCH 9 11 ATOM 11 O LIG 1 -0.107 -0.446 3.333 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 0.561 -0.399 2.072 0.00 0.00 +0.138 C ATOM 13 C LIG 1 1.350 -1.695 1.891 0.00 0.00 +0.044 C ATOM 14 C LIG 1 1.502 0.804 2.094 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -0.487 -0.241 0.972 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 5 7 BRANCH 2 16 ATOM 16 C LIG 1 -5.417 -4.706 7.147 0.00 0.00 +0.045 C BRANCH 16 17 ATOM 17 C LIG 1 -6.867 -4.275 6.898 0.00 0.00 +0.100 C ATOM 18 CL LIG 1 -8.027 -5.412 7.630 0.00 0.00 -0.113 Cl ENDBRANCH 16 17 ENDBRANCH 2 16 TORSDOF 5 ENDMDL MODEL 3049 REMARK Name = DCSD003381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.555 -4.722 1.113 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -3.455 -5.142 2.440 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -2.939 -4.280 3.407 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -2.522 -2.999 3.048 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -2.621 -2.579 1.722 0.00 0.00 +0.070 A ATOM 6 C LIG 1 -3.138 -3.441 0.754 0.00 0.00 +0.017 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -3.890 -6.479 2.814 0.00 0.00 +0.282 C ATOM 8 O LIG 1 -4.781 -7.091 2.202 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 -3.265 -7.038 3.931 0.00 0.00 -0.089 N ATOM 10 H LIG 1 -2.540 -6.526 4.421 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 N LIG 1 -3.643 -8.296 4.365 0.00 0.00 +0.007 NA ATOM 12 H LIG 1 -4.640 -8.387 4.174 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -3.551 -8.297 5.380 0.00 0.00 +0.000 HD ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 -2.198 -1.280 1.358 0.00 0.00 -0.211 N ATOM 15 H LIG 1 -2.697 -0.868 0.571 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 -1.236 -0.519 1.904 0.00 0.00 +0.092 C ATOM 17 C LIG 1 -1.002 0.779 2.063 0.00 0.00 +0.054 C ATOM 18 C LIG 1 0.233 1.000 2.747 0.00 0.00 +0.086 C ATOM 19 N LIG 1 0.811 -0.206 3.036 0.00 0.00 -0.242 NA ATOM 20 C LIG 1 0.648 2.240 3.005 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -0.168 3.438 2.586 0.00 0.00 +0.100 C ATOM 22 N LIG 1 -1.442 3.165 1.877 0.00 0.00 -0.242 NA ATOM 23 C LIG 1 -1.790 1.945 1.656 0.00 0.00 +0.102 C ATOM 24 C LIG 1 -0.032 -1.072 2.553 0.00 0.00 +0.115 C ENDBRANCH 14 16 ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 3050 REMARK Name = DCSD003382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.836 -2.370 0.276 0.00 0.00 +0.020 A ATOM 2 C LIG 1 0.339 -1.627 0.158 0.00 0.00 +0.074 A ATOM 3 C LIG 1 1.533 -2.122 0.682 0.00 0.00 +0.020 A ATOM 4 C LIG 1 1.552 -3.360 1.325 0.00 0.00 +0.039 A ATOM 5 C LIG 1 0.378 -4.103 1.443 0.00 0.00 +0.145 A ATOM 6 C LIG 1 -0.816 -3.608 0.918 0.00 0.00 +0.039 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 0.319 -0.370 -0.494 0.00 0.00 -0.175 N ATOM 8 H LIG 1 1.218 0.106 -0.536 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.770 0.272 -1.070 0.00 0.00 +0.275 C ATOM 10 O LIG 1 -1.935 -0.123 -1.129 0.00 0.00 -0.268 OA BRANCH 9 11 ATOM 11 C LIG 1 -0.408 1.565 -1.653 0.00 0.00 +0.132 A ATOM 12 C LIG 1 0.935 1.862 -2.213 0.00 0.00 +0.286 A ATOM 13 O LIG 1 1.834 1.028 -2.221 0.00 0.00 -0.265 OA ATOM 14 N LIG 1 1.055 3.146 -2.711 0.00 0.00 -0.193 N ATOM 15 H LIG 1 1.943 3.433 -3.114 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 0.015 4.053 -2.683 0.00 0.00 +0.143 A ATOM 17 N LIG 1 -1.158 3.797 -2.194 0.00 0.00 -0.229 NA ATOM 18 C LIG 1 0.334 5.396 -3.268 0.00 0.00 +0.074 C ATOM 19 C LIG 1 -1.335 2.534 -1.685 0.00 0.00 +0.110 A ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 20 ATOM 20 O LIG 1 0.397 -5.311 2.069 0.00 0.00 -0.453 OA BRANCH 20 21 ATOM 21 C LIG 1 -0.615 -5.582 2.976 0.00 0.00 +0.148 A ATOM 22 C LIG 1 -0.992 -4.622 3.908 0.00 0.00 +0.061 A ATOM 23 C LIG 1 -2.009 -4.943 4.793 0.00 0.00 +0.139 A ATOM 24 N LIG 1 -2.655 -6.130 4.806 0.00 0.00 -0.239 NA ATOM 25 C LIG 1 -2.261 -7.038 3.885 0.00 0.00 +0.102 A ATOM 26 C LIG 1 -1.256 -6.816 2.957 0.00 0.00 +0.058 A BRANCH 23 27 ATOM 27 C LIG 1 -2.444 -3.979 5.789 0.00 0.00 +0.283 C ATOM 28 O LIG 1 -1.925 -2.849 5.846 0.00 0.00 -0.267 OA ATOM 29 N LIG 1 -3.477 -4.373 6.649 0.00 0.00 -0.199 N ATOM 30 H LIG 1 -3.909 -5.282 6.519 0.00 0.00 +0.000 HD ATOM 31 C LIG 1 -4.034 -3.520 7.674 0.00 0.00 +0.139 C ENDBRANCH 23 27 ENDBRANCH 20 21 ENDBRANCH 5 20 TORSDOF 5 ENDMDL MODEL 3051 REMARK Name = DCSD003383 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.361 -0.906 -4.514 0.00 0.00 +0.223 C ATOM 2 O LIG 1 2.479 -0.060 -3.760 0.00 0.00 -0.471 OA ATOM 3 C LIG 1 2.301 -0.458 -2.463 0.00 0.00 +0.148 A ATOM 4 C LIG 1 3.206 -1.264 -1.767 0.00 0.00 +0.105 A ATOM 5 C LIG 1 4.449 -1.694 -2.437 0.00 0.00 +0.210 C ATOM 6 O LIG 1 5.236 -2.475 -1.915 0.00 0.00 -0.288 OA ATOM 7 C LIG 1 2.951 -1.633 -0.444 0.00 0.00 +0.148 A ATOM 8 C LIG 1 1.792 -1.179 0.188 0.00 0.00 +0.074 A ATOM 9 C LIG 1 0.897 -0.357 -0.497 0.00 0.00 +0.145 A ATOM 10 C LIG 1 1.153 0.007 -1.819 0.00 0.00 +0.074 A ATOM 11 C LIG 1 4.702 -1.086 -3.799 0.00 0.00 +0.221 C ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 4.165 1.028 -5.885 0.00 0.00 +0.002 A ATOM 13 C LIG 1 3.555 -0.226 -5.830 0.00 0.00 +0.022 A ATOM 14 C LIG 1 3.128 -0.845 -7.005 0.00 0.00 +0.031 A ATOM 15 C LIG 1 3.310 -0.211 -8.234 0.00 0.00 +0.167 A ATOM 16 F LIG 1 2.900 -0.807 -9.361 0.00 0.00 -0.202 F ATOM 17 C LIG 1 3.919 1.042 -8.289 0.00 0.00 +0.167 A ATOM 18 F LIG 1 4.093 1.652 -9.469 0.00 0.00 -0.202 F ATOM 19 C LIG 1 4.346 1.662 -7.114 0.00 0.00 +0.032 A ENDBRANCH 1 13 BRANCH 11 20 ATOM 20 O LIG 1 5.531 -1.967 -4.537 0.00 0.00 -0.342 OA ATOM 21 C LIG 1 6.899 -1.835 -4.166 0.00 0.00 +0.175 C ENDBRANCH 11 20 BRANCH 7 22 ATOM 22 O LIG 1 3.798 -2.418 0.278 0.00 0.00 -0.470 OA BRANCH 22 23 ATOM 23 C LIG 1 3.275 -3.647 0.779 0.00 0.00 +0.231 C BRANCH 23 24 ATOM 24 C LIG 1 4.381 -4.649 0.897 0.00 0.00 +0.012 C ATOM 25 C LIG 1 4.470 -5.861 0.318 0.00 0.00 -0.044 C ATOM 26 C LIG 1 3.444 -6.468 -0.596 0.00 0.00 +0.026 C ATOM 27 C LIG 1 5.672 -6.735 0.565 0.00 0.00 +0.026 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 7 22 BRANCH 9 28 ATOM 28 O LIG 1 -0.227 0.091 0.126 0.00 0.00 -0.470 OA BRANCH 28 29 ATOM 29 C LIG 1 -0.788 -0.748 1.134 0.00 0.00 +0.231 C BRANCH 29 30 ATOM 30 C LIG 1 -2.273 -0.564 1.167 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -3.041 -0.178 2.203 0.00 0.00 -0.044 C ATOM 32 C LIG 1 -2.542 0.160 3.580 0.00 0.00 +0.026 C ATOM 33 C LIG 1 -4.533 -0.055 2.039 0.00 0.00 +0.026 C ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8 ENDMDL MODEL 3052 REMARK Name = DCSD003384 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.015 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.036 -2.225 -0.088 0.00 0.00 +0.044 A ATOM 8 N LIG 1 5.083 -2.823 0.539 0.00 0.00 -0.289 N ATOM 9 H LIG 1 5.269 -2.955 1.526 0.00 0.00 +0.000 HD ATOM 10 N LIG 1 5.956 -3.277 -0.370 0.00 0.00 -0.218 NA ATOM 11 N LIG 1 5.431 -2.952 -1.545 0.00 0.00 -0.218 NA ATOM 12 N LIG 1 4.232 -2.294 -1.385 0.00 0.00 -0.289 NA ENDBRANCH 2 7 BRANCH 5 13 ATOM 13 N LIG 1 -0.334 0.099 2.640 0.00 0.00 +0.081 N ATOM 14 O LIG 1 -0.353 0.070 3.895 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 -1.256 0.629 1.973 0.00 0.00 -0.576 OA ENDBRANCH 5 13 TORSDOF 2 ENDMDL MODEL 3053 REMARK Name = DCSD003385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.036 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.036 -2.224 -0.088 0.00 0.00 +0.166 A ATOM 8 O LIG 1 5.006 -2.784 0.688 0.00 0.00 -0.431 OA ATOM 9 C LIG 1 5.908 -3.252 -0.218 0.00 0.00 +0.285 A ATOM 10 N LIG 1 5.602 -3.043 -1.479 0.00 0.00 -0.203 NA ATOM 11 C LIG 1 4.402 -2.383 -1.402 0.00 0.00 +0.140 A ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.128 N ATOM 13 H LIG 1 -0.322 0.116 3.636 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -1.039 0.560 2.110 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 3054 REMARK Name = DCSD003387 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.037 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.009 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.036 -2.225 -0.088 0.00 0.00 +0.166 A ATOM 8 O LIG 1 5.005 -2.785 0.688 0.00 0.00 -0.431 OA ATOM 9 C LIG 1 5.906 -3.255 -0.218 0.00 0.00 +0.285 A ATOM 10 N LIG 1 5.600 -3.047 -1.478 0.00 0.00 -0.203 NA ATOM 11 C LIG 1 4.401 -2.387 -1.402 0.00 0.00 +0.140 A ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 N LIG 1 -0.334 0.099 2.640 0.00 0.00 +0.081 N ATOM 13 O LIG 1 -0.353 0.070 3.895 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -1.256 0.629 1.973 0.00 0.00 -0.576 OA ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 3055 REMARK Name = DCSD003388 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.190 1.500 0.787 0.00 0.00 -0.229 N ATOM 2 N LIG 1 -0.948 0.452 0.152 0.00 0.00 -0.166 NA ATOM 3 C LIG 1 -0.221 -0.590 0.405 0.00 0.00 +0.124 C ATOM 4 C LIG 1 1.064 -0.347 1.126 0.00 0.00 +0.067 C ATOM 5 C LIG 1 1.268 -0.997 2.454 0.00 0.00 +0.064 C ATOM 6 CL LIG 1 0.906 -2.676 2.590 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 1.779 -0.324 3.496 0.00 0.00 +0.032 C ATOM 8 C LIG 1 2.111 1.101 3.235 0.00 0.00 +0.101 C ATOM 9 N LIG 1 1.692 1.801 2.226 0.00 0.00 -0.225 NA ATOM 10 C LIG 1 0.877 1.102 1.385 0.00 0.00 +0.162 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -0.788 2.837 0.753 0.00 0.00 +0.155 C BRANCH 11 13 ATOM 12 C LIG 1 -2.965 2.353 1.898 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -1.722 2.985 1.917 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -1.347 3.755 3.017 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -2.216 3.894 4.100 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -3.460 3.262 4.081 0.00 0.00 +0.139 A ATOM 17 C LIG 1 -3.834 2.492 2.980 0.00 0.00 +0.037 A BRANCH 16 18 ATOM 18 O LIG 1 -4.308 3.398 5.136 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 -3.862 4.200 6.229 0.00 0.00 +0.253 C ENDBRANCH 16 18 ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 3056 REMARK Name = DCSD003389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.539 -4.182 1.986 0.00 0.00 +0.108 A ATOM 2 C LIG 1 4.266 -3.911 1.484 0.00 0.00 +0.117 A ATOM 3 C LIG 1 3.580 -4.886 0.759 0.00 0.00 +0.184 A ATOM 4 F LIG 1 2.356 -4.637 0.272 0.00 0.00 -0.200 F ATOM 5 C LIG 1 4.168 -6.131 0.536 0.00 0.00 +0.172 A ATOM 6 F LIG 1 3.499 -7.061 -0.161 0.00 0.00 -0.202 F ATOM 7 C LIG 1 5.440 -6.402 1.038 0.00 0.00 +0.073 A ATOM 8 C LIG 1 6.126 -5.427 1.763 0.00 0.00 +0.025 A ENDROOT BRANCH 1 9 ATOM 9 N LIG 1 6.261 -3.198 2.732 0.00 0.00 -0.099 N ATOM 10 H LIG 1 6.045 -2.224 2.466 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 S LIG 1 6.471 -3.454 4.421 0.00 0.00 +0.072 S ATOM 12 O LIG 1 7.462 -2.546 4.965 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 6.572 -4.882 4.657 0.00 0.00 -0.153 OA BRANCH 11 15 ATOM 14 C LIG 1 4.872 -1.508 5.455 0.00 0.00 +0.048 C ATOM 15 C LIG 1 4.876 -2.943 5.018 0.00 0.00 +0.155 C ATOM 16 C LIG 1 4.914 -2.603 6.479 0.00 0.00 +0.032 C BRANCH 14 18 ATOM 17 C LIG 1 3.708 0.621 4.879 0.00 0.00 -0.003 A ATOM 18 C LIG 1 3.633 -0.708 5.297 0.00 0.00 -0.021 A ATOM 19 C LIG 1 2.392 -1.285 5.567 0.00 0.00 -0.003 A ATOM 20 C LIG 1 1.226 -0.533 5.418 0.00 0.00 +0.011 A ATOM 21 C LIG 1 1.302 0.795 5.000 0.00 0.00 +0.058 A ATOM 22 CL LIG 1 -0.136 1.723 4.817 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 2.543 1.372 4.731 0.00 0.00 +0.011 A ENDBRANCH 14 18 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 1 9 BRANCH 2 24 ATOM 24 N LIG 1 3.656 -2.655 1.699 0.00 0.00 -0.206 N ATOM 25 H LIG 1 4.320 -1.891 1.779 0.00 0.00 +0.000 HD BRANCH 24 26 ATOM 26 C LIG 1 2.312 -2.259 1.825 0.00 0.00 +0.098 A ATOM 27 C LIG 1 1.918 -0.983 1.423 0.00 0.00 +0.156 A ATOM 28 F LIG 1 2.812 -0.123 0.915 0.00 0.00 -0.203 F ATOM 29 C LIG 1 0.584 -0.593 1.550 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -0.354 -1.479 2.078 0.00 0.00 +0.032 A ATOM 31 I LIG 1 -2.340 -0.898 2.265 0.00 0.00 -0.042 I ATOM 32 C LIG 1 0.040 -2.755 2.480 0.00 0.00 +0.007 A ATOM 33 C LIG 1 1.373 -3.145 2.354 0.00 0.00 +0.019 A ENDBRANCH 24 26 ENDBRANCH 2 24 BRANCH 7 34 ATOM 34 C LIG 1 6.056 -7.699 0.807 0.00 0.00 +0.236 C ATOM 35 O LIG 1 7.178 -7.996 1.225 0.00 0.00 -0.283 OA ENDBRANCH 7 34 TORSDOF 7 ENDMDL MODEL 3057 REMARK Name = DCSD003390 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.198 -0.960 2.712 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.876 -1.636 1.338 0.00 0.00 +0.030 C ATOM 3 C LIG 1 -0.419 -2.473 1.350 0.00 0.00 +0.154 C ATOM 4 C LIG 1 -0.947 -2.668 -0.074 0.00 0.00 +0.036 C ATOM 5 C LIG 1 -1.442 -1.830 2.321 0.00 0.00 +0.180 C ATOM 6 C LIG 1 -1.307 -0.302 2.400 0.00 0.00 +0.035 C ATOM 7 C LIG 1 0.693 -0.172 0.827 0.00 0.00 +0.002 C ATOM 8 C LIG 1 2.030 0.518 0.540 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -0.182 0.137 -0.366 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.159 0.114 2.256 0.00 0.00 +0.003 C ENDROOT BRANCH 3 11 ATOM 11 O LIG 1 -0.104 -3.771 1.868 0.00 0.00 -0.223 OA ATOM 12 H LIG 1 0.559 -4.144 1.271 0.00 0.00 +0.000 HD ENDBRANCH 3 11 BRANCH 5 13 ATOM 13 O LIG 1 -2.783 -2.153 1.971 0.00 0.00 -0.221 OA ATOM 14 H LIG 1 -3.349 -1.786 2.669 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 2 ENDMDL MODEL 3058 REMARK Name = DCSD003391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.053 A ATOM 2 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 -0.064 S ATOM 3 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 -0.239 NA ATOM 5 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.083 A ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 -1.037 -0.152 2.744 0.00 0.00 +0.141 C ATOM 7 CL LIG 1 -2.731 -0.456 3.212 0.00 0.00 -0.107 Cl ENDBRANCH 5 6 TORSDOF 1 ENDMDL MODEL 3059 REMARK Name = DCSD003392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -0.090 -0.942 0.522 0.00 0.00 +0.059 A ATOM 2 S UNK 1 0.364 -2.426 -0.209 0.00 0.00 -0.064 S ATOM 3 C UNK 1 -0.094 -3.245 1.228 0.00 0.00 +0.135 A ATOM 4 N UNK 1 -0.557 -2.498 2.205 0.00 0.00 -0.233 NA ATOM 5 C UNK 1 -0.554 -1.178 1.799 0.00 0.00 +0.131 A ENDROOT BRANCH 5 6 ATOM 6 C UNK 1 -1.014 -0.147 2.685 0.00 0.00 +0.254 C ATOM 7 O UNK 1 -1.433 -0.360 3.837 0.00 0.00 -0.281 OA ENDBRANCH 5 6 TORSDOF 1 ENDMDL MODEL 3060 REMARK Name = DCSD003393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.784 0.033 -0.222 0.00 0.00 +0.127 C ATOM 2 S LIG 1 -0.035 -1.366 0.531 0.00 0.00 -0.089 S ATOM 3 C LIG 1 1.637 -0.670 0.387 0.00 0.00 +0.087 C ATOM 4 C LIG 1 1.397 0.826 0.366 0.00 0.00 +0.125 C ATOM 5 S LIG 1 -2.344 0.117 -0.783 0.00 0.00 -0.026 S ATOM 6 N LIG 1 0.129 1.060 -0.279 0.00 0.00 -0.224 N ATOM 7 H LIG 1 -0.117 1.968 -0.662 0.00 0.00 +0.000 HD ENDROOT TORSDOF 0 ENDMDL MODEL 3061 REMARK Name = DCSD003394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.058 1.459 -1.147 0.00 0.00 +0.126 C ATOM 2 N LIG 1 -2.934 1.730 -0.561 0.00 0.00 -0.164 NA ATOM 3 N LIG 1 -2.336 0.422 -0.476 0.00 0.00 -0.208 N ATOM 4 C LIG 1 -3.034 -0.519 -0.987 0.00 0.00 +0.167 C ATOM 5 N LIG 1 -2.705 -1.805 -1.273 0.00 0.00 -0.205 NA ATOM 6 C LIG 1 -3.248 -2.265 -2.366 0.00 0.00 +0.201 C ATOM 7 N LIG 1 -4.085 -1.572 -3.224 0.00 0.00 -0.212 NA ATOM 8 C LIG 1 -4.599 -0.464 -2.789 0.00 0.00 +0.144 C ATOM 9 CL LIG 1 -5.663 0.421 -3.785 0.00 0.00 -0.061 Cl ATOM 10 C LIG 1 -4.333 0.027 -1.409 0.00 0.00 +0.085 C ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -0.971 0.372 0.072 0.00 0.00 +0.223 C ATOM 12 O LIG 1 -0.592 -0.879 0.655 0.00 0.00 -0.334 OA ATOM 13 C LIG 1 0.715 -0.841 1.228 0.00 0.00 +0.144 C ATOM 14 C LIG 1 1.761 -0.551 0.161 0.00 0.00 +0.032 C ATOM 15 C LIG 1 1.434 0.743 -0.575 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -0.011 0.734 -1.066 0.00 0.00 +0.056 C ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 3062 REMARK Name = DCSD003395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.951 -1.633 -0.444 0.00 0.00 +0.009 A ATOM 2 C LIG 1 3.206 -1.264 -1.767 0.00 0.00 +0.071 A ATOM 3 C LIG 1 4.449 -1.694 -2.437 0.00 0.00 +0.207 C ATOM 4 O LIG 1 5.225 -2.471 -1.893 0.00 0.00 -0.288 OA ATOM 5 C LIG 1 4.702 -1.086 -3.799 0.00 0.00 +0.221 C ATOM 6 C LIG 1 3.361 -0.906 -4.514 0.00 0.00 +0.223 C ATOM 7 O LIG 1 2.479 -0.060 -3.760 0.00 0.00 -0.472 OA ATOM 8 C LIG 1 2.301 -0.458 -2.463 0.00 0.00 +0.145 A ATOM 9 C LIG 1 1.153 0.007 -1.819 0.00 0.00 +0.074 A ATOM 10 C LIG 1 0.897 -0.357 -0.497 0.00 0.00 +0.142 A ATOM 11 C LIG 1 1.792 -1.179 0.188 0.00 0.00 +0.037 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 3.555 -0.226 -5.830 0.00 0.00 +0.022 A ATOM 13 C LIG 1 3.127 -0.845 -7.005 0.00 0.00 +0.031 A ATOM 14 C LIG 1 3.308 -0.211 -8.234 0.00 0.00 +0.167 A ATOM 15 F LIG 1 2.898 -0.806 -9.361 0.00 0.00 -0.202 F ATOM 16 C LIG 1 3.918 1.043 -8.289 0.00 0.00 +0.167 A ATOM 17 F LIG 1 4.092 1.652 -9.469 0.00 0.00 -0.202 F ATOM 18 C LIG 1 4.346 1.662 -7.114 0.00 0.00 +0.032 A ATOM 19 C LIG 1 4.165 1.028 -5.885 0.00 0.00 +0.002 A ENDBRANCH 6 12 BRANCH 5 20 ATOM 20 O LIG 1 5.532 -1.968 -4.534 0.00 0.00 -0.342 OA ATOM 21 C LIG 1 6.899 -1.836 -4.163 0.00 0.00 +0.175 C ENDBRANCH 5 20 BRANCH 10 22 ATOM 22 O LIG 1 -0.227 0.090 0.126 0.00 0.00 -0.471 OA BRANCH 22 23 ATOM 23 C LIG 1 -0.789 -0.749 1.134 0.00 0.00 +0.231 C BRANCH 23 24 ATOM 24 C LIG 1 -2.274 -0.565 1.166 0.00 0.00 +0.012 C ATOM 25 C LIG 1 -3.042 -0.180 2.203 0.00 0.00 -0.044 C ATOM 26 C LIG 1 -2.543 0.158 3.579 0.00 0.00 +0.026 C ATOM 27 C LIG 1 -4.534 -0.056 2.038 0.00 0.00 +0.026 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 10 22 TORSDOF 5 ENDMDL MODEL 3063 REMARK Name = DCSD003396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.833 0.945 2.874 0.00 0.00 +0.269 C ATOM 2 O LIG 1 -3.156 1.761 2.015 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -2.086 -0.199 2.642 0.00 0.00 -0.203 N ATOM 4 H LIG 1 -1.803 -0.794 3.412 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.599 -0.552 1.323 0.00 0.00 +0.099 C ATOM 6 C LIG 1 -1.541 -2.077 1.178 0.00 0.00 +0.043 C ATOM 7 C LIG 1 -0.396 -2.696 1.978 0.00 0.00 +0.099 C ATOM 8 N LIG 1 0.873 -2.041 1.663 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.895 -0.589 1.859 0.00 0.00 +0.099 C ATOM 10 C LIG 1 1.976 -2.793 1.250 0.00 0.00 +0.405 C ATOM 11 O LIG 1 1.961 -4.012 1.084 0.00 0.00 -0.226 OA ATOM 12 C LIG 1 -0.228 0.086 1.070 0.00 0.00 +0.043 C BRANCH 10 13 ATOM 13 O LIG 1 3.092 -2.026 1.045 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 4.269 -2.723 0.619 0.00 0.00 +0.138 C ATOM 15 C LIG 1 4.646 -3.741 1.694 0.00 0.00 +0.044 C ATOM 16 C LIG 1 5.379 -1.689 0.445 0.00 0.00 +0.044 C ATOM 17 C LIG 1 3.968 -3.418 -0.708 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 3 5 BRANCH 1 24 ATOM 18 C LIG 1 -3.440 0.102 5.139 0.00 0.00 +0.018 A ATOM 19 C LIG 1 -3.815 0.329 6.458 0.00 0.00 +0.054 A ATOM 20 BR LIG 1 -4.104 -1.103 7.647 0.00 0.00 -0.047 Br ATOM 21 C LIG 1 -3.970 1.643 6.871 0.00 0.00 +0.109 A ATOM 22 N LIG 1 -3.779 2.715 6.071 0.00 0.00 -0.206 NA ATOM 23 C LIG 1 -3.415 2.455 4.795 0.00 0.00 +0.284 A ATOM 24 C LIG 1 -3.234 1.179 4.285 0.00 0.00 +0.113 A BRANCH 23 25 ATOM 25 O LIG 1 -3.222 3.545 3.986 0.00 0.00 -0.265 OA ATOM 26 H LIG 1 -3.387 4.356 4.486 0.00 0.00 +0.000 HD ENDBRANCH 23 25 ENDBRANCH 1 24 TORSDOF 5 ENDMDL MODEL 3064 REMARK Name = DCSD003397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.395 0.345 -1.486 0.00 0.00 -0.273 N ATOM 2 C LIG 1 -0.027 -0.926 -0.602 0.00 0.00 +0.274 C ATOM 3 O LIG 1 0.186 -2.025 -1.097 0.00 0.00 -0.266 OA ATOM 4 C LIG 1 -0.619 -0.710 0.769 0.00 0.00 +0.170 C ATOM 5 C LIG 1 -0.409 0.678 1.280 0.00 0.00 +0.151 C ATOM 6 C LIG 1 0.081 1.683 0.545 0.00 0.00 +0.056 C ATOM 7 C LIG 1 0.424 1.479 -0.872 0.00 0.00 +0.086 C ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 1.639 1.163 -3.423 0.00 0.00 +0.020 A ATOM 9 C LIG 1 0.727 0.263 -2.870 0.00 0.00 +0.067 A ATOM 10 C LIG 1 0.139 -0.716 -3.672 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.464 -0.795 -5.026 0.00 0.00 +0.031 A ATOM 12 C LIG 1 1.376 0.104 -5.579 0.00 0.00 +0.140 A ATOM 13 F LIG 1 1.688 0.027 -6.879 0.00 0.00 -0.204 F ATOM 14 C LIG 1 1.963 1.083 -4.777 0.00 0.00 +0.031 A ENDBRANCH 1 9 BRANCH 4 15 ATOM 15 C LIG 1 0.045 -1.666 1.740 0.00 0.00 +0.395 C ATOM 16 O LIG 1 -0.736 -2.497 2.283 0.00 0.00 -0.240 OA ATOM 17 O LIG 1 1.290 -1.511 1.883 0.00 0.00 -0.240 OA ENDBRANCH 4 15 BRANCH 5 18 ATOM 18 O LIG 1 -0.804 0.878 2.592 0.00 0.00 -0.475 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.156 1.245 2.695 0.00 0.00 +0.205 C ATOM 20 C LIG 1 -2.504 1.444 4.155 0.00 0.00 +0.051 C ENDBRANCH 18 19 ENDBRANCH 5 18 TORSDOF 4 ENDMDL MODEL 3065 REMARK Name = DCSD003398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.042 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.355 0.111 2.654 0.00 0.00 +0.085 A ATOM 8 N LIG 1 -0.035 1.116 3.495 0.00 0.00 -0.217 NA ATOM 9 C LIG 1 -1.079 1.667 4.144 0.00 0.00 +0.224 A ATOM 10 CL LIG 1 -0.719 2.944 5.221 0.00 0.00 -0.041 Cl ATOM 11 N LIG 1 -2.375 1.319 4.036 0.00 0.00 -0.215 NA ATOM 12 C LIG 1 -2.623 0.307 3.178 0.00 0.00 +0.103 A ATOM 13 C LIG 1 -1.643 -0.341 2.453 0.00 0.00 +0.040 A ENDBRANCH 5 7 BRANCH 3 14 ATOM 14 C LIG 1 3.959 -2.271 2.753 0.00 0.00 +0.234 C ATOM 15 O LIG 1 3.981 -2.321 3.986 0.00 0.00 -0.283 OA ENDBRANCH 3 14 TORSDOF 2 ENDMDL MODEL 3066 REMARK Name = DCSD003399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.424 -1.441 0.116 0.00 0.00 +0.019 C ATOM 2 C LIG 1 -0.007 -1.772 -0.272 0.00 0.00 +0.056 C ATOM 3 C LIG 1 0.935 -0.599 -0.283 0.00 0.00 -0.015 A ATOM 4 C LIG 1 2.290 -0.814 -0.576 0.00 0.00 +0.017 A ATOM 5 C LIG 1 3.190 0.251 -0.605 0.00 0.00 +0.188 A ATOM 6 C LIG 1 2.745 1.544 -0.343 0.00 0.00 +0.021 A ATOM 7 C LIG 1 1.401 1.774 -0.051 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.497 0.703 -0.021 0.00 0.00 +0.038 A ATOM 9 C LIG 1 -0.923 0.962 0.292 0.00 0.00 +0.229 C ATOM 10 O LIG 1 -1.325 2.103 0.494 0.00 0.00 -0.283 OA ATOM 11 C LIG 1 -1.858 -0.193 0.366 0.00 0.00 +0.174 C ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -2.996 -2.888 1.395 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -2.346 -2.595 0.195 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -2.566 -3.390 -0.929 0.00 0.00 +0.032 A ATOM 15 C LIG 1 -3.435 -4.479 -0.855 0.00 0.00 +0.167 A ATOM 16 F LIG 1 -3.645 -5.243 -1.934 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -4.085 -4.772 0.345 0.00 0.00 +0.167 A ATOM 18 F LIG 1 -4.918 -5.817 0.418 0.00 0.00 -0.202 F ATOM 19 C LIG 1 -3.865 -3.976 1.469 0.00 0.00 +0.032 A ENDBRANCH 1 13 BRANCH 5 20 ATOM 20 O LIG 1 4.505 0.030 -0.891 0.00 0.00 -0.287 OA ATOM 21 H LIG 1 4.995 0.867 -0.873 0.00 0.00 +0.000 HD ENDBRANCH 5 20 BRANCH 11 22 ATOM 22 O LIG 1 -3.175 0.079 0.687 0.00 0.00 -0.469 OA ATOM 23 C LIG 1 -3.963 0.342 -0.448 0.00 0.00 +0.253 C ENDBRANCH 11 22 BRANCH 4 24 ATOM 24 C LIG 1 2.797 -2.193 -0.869 0.00 0.00 +0.055 C BRANCH 24 25 ATOM 25 C LIG 1 3.065 -2.416 -2.335 0.00 0.00 -0.030 C ATOM 26 C LIG 1 2.486 -3.312 -3.157 0.00 0.00 -0.048 C ATOM 27 C LIG 1 1.436 -4.257 -2.635 0.00 0.00 +0.026 C ATOM 28 C LIG 1 2.801 -3.481 -4.616 0.00 0.00 +0.026 C ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 6 29 ATOM 29 C LIG 1 3.692 2.699 -0.368 0.00 0.00 +0.055 C BRANCH 29 30 ATOM 30 C LIG 1 4.582 2.754 0.849 0.00 0.00 -0.030 C ATOM 31 C LIG 1 4.340 3.360 2.028 0.00 0.00 -0.048 C ATOM 32 C LIG 1 3.052 4.107 2.249 0.00 0.00 +0.026 C ATOM 33 C LIG 1 5.275 3.375 3.203 0.00 0.00 +0.026 C ENDBRANCH 29 30 ENDBRANCH 6 29 TORSDOF 7 ENDMDL MODEL 3067 REMARK Name = DCSD003400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -6.830 5.587 -3.331 0.00 0.00 -0.222 N ATOM 2 N LIG 1 -6.639 4.406 -2.534 0.00 0.00 -0.148 N ATOM 3 H LIG 1 -7.374 3.769 -2.250 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -5.284 4.413 -2.303 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -4.643 5.504 -2.897 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -5.608 6.194 -3.511 0.00 0.00 +0.198 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.724 3.311 -1.494 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -3.618 3.552 -0.754 0.00 0.00 +0.007 C ATOM 9 C LIG 1 -2.972 2.465 0.042 0.00 0.00 +0.043 C ATOM 10 C LIG 1 -2.493 2.768 1.419 0.00 0.00 +0.136 C ATOM 11 BR LIG 1 -1.208 4.090 1.802 0.00 0.00 -0.026 Br ATOM 12 N LIG 1 -2.953 2.011 2.368 0.00 0.00 -0.160 NA ATOM 13 N LIG 1 -3.905 1.188 1.653 0.00 0.00 -0.225 N ATOM 14 C LIG 1 -4.018 1.472 0.402 0.00 0.00 +0.082 C ATOM 15 C LIG 1 -5.023 1.039 -0.566 0.00 0.00 +0.019 C ATOM 16 C LIG 1 -5.325 1.972 -1.482 0.00 0.00 +0.005 C BRANCH 13 17 ATOM 17 C LIG 1 -4.683 0.258 2.488 0.00 0.00 +0.221 C ATOM 18 O LIG 1 -3.964 -0.341 3.571 0.00 0.00 -0.334 OA ATOM 19 C LIG 1 -4.754 -1.281 4.297 0.00 0.00 +0.144 C ATOM 20 C LIG 1 -5.956 -0.596 4.932 0.00 0.00 +0.032 C ATOM 21 C LIG 1 -6.780 0.130 3.875 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -5.892 1.033 3.023 0.00 0.00 +0.056 C ENDBRANCH 13 17 ENDBRANCH 4 7 BRANCH 1 23 ATOM 23 C LIG 1 -8.085 6.038 -3.848 0.00 0.00 +0.144 C BRANCH 23 27 ATOM 24 C LIG 1 -7.736 8.206 -7.622 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.876 7.144 -7.346 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -6.987 6.451 -6.141 0.00 0.00 -0.002 A ATOM 27 C LIG 1 -7.959 6.821 -5.211 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -8.820 7.884 -5.487 0.00 0.00 -0.002 A ATOM 29 C LIG 1 -8.708 8.576 -6.693 0.00 0.00 -0.000 A ENDBRANCH 23 27 BRANCH 23 30 ATOM 30 C LIG 1 -9.061 4.867 -4.247 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -10.440 5.034 -4.116 0.00 0.00 -0.002 A ATOM 32 C LIG 1 -11.305 3.997 -4.468 0.00 0.00 -0.000 A ATOM 33 C LIG 1 -10.790 2.794 -4.951 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -9.412 2.627 -5.082 0.00 0.00 -0.000 A ATOM 35 C LIG 1 -8.547 3.663 -4.729 0.00 0.00 -0.002 A ENDBRANCH 23 30 BRANCH 23 36 ATOM 36 C LIG 1 -8.616 6.925 -2.658 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -9.356 6.340 -1.630 0.00 0.00 -0.002 A ATOM 38 C LIG 1 -9.827 7.124 -0.577 0.00 0.00 -0.000 A ATOM 39 C LIG 1 -9.558 8.493 -0.551 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -8.819 9.077 -1.579 0.00 0.00 -0.000 A ATOM 41 C LIG 1 -8.348 8.293 -2.633 0.00 0.00 -0.002 A ENDBRANCH 23 36 ENDBRANCH 1 23 TORSDOF 6 ENDMDL MODEL 3068 REMARK Name = DCSD003401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.785 0.664 -4.060 0.00 0.00 +0.069 C ATOM 2 C LIG 1 -4.568 0.300 -3.024 0.00 0.00 +0.014 C ATOM 3 C LIG 1 -4.246 0.749 -1.635 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -4.368 -0.224 -0.514 0.00 0.00 +0.136 C ATOM 5 BR LIG 1 -5.974 -1.105 -0.077 0.00 0.00 -0.026 Br ATOM 6 N LIG 1 -3.312 -0.389 0.221 0.00 0.00 -0.160 NA ATOM 7 N LIG 1 -2.336 0.422 -0.476 0.00 0.00 -0.225 N ATOM 8 C LIG 1 -2.778 0.978 -1.550 0.00 0.00 +0.082 C ATOM 9 C LIG 1 -2.045 1.646 -2.624 0.00 0.00 +0.020 C ATOM 10 C LIG 1 -2.587 1.468 -3.840 0.00 0.00 +0.012 C ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -0.971 0.372 0.072 0.00 0.00 +0.221 C ATOM 12 O LIG 1 -0.886 0.308 1.500 0.00 0.00 -0.334 OA ATOM 13 C LIG 1 0.461 0.332 1.969 0.00 0.00 +0.144 C ATOM 14 C LIG 1 1.228 -0.880 1.458 0.00 0.00 +0.032 C ATOM 15 C LIG 1 1.166 -0.953 -0.063 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -0.277 -0.844 -0.551 0.00 0.00 +0.056 C ENDBRANCH 7 11 BRANCH 1 17 ATOM 17 C LIG 1 -4.127 0.289 -5.388 0.00 0.00 +0.100 C ATOM 18 N LIG 1 -4.405 -0.017 -6.472 0.00 0.00 -0.191 NA ENDBRANCH 1 17 TORSDOF 2 ENDMDL MODEL 3069 REMARK Name = DCSD003402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.340 1.274 0.362 0.00 0.00 -0.230 N ATOM 2 N LIG 1 2.426 0.321 0.553 0.00 0.00 -0.164 NA ATOM 3 C LIG 1 1.976 -0.731 -0.050 0.00 0.00 +0.122 C ATOM 4 C LIG 1 0.670 -0.576 -0.735 0.00 0.00 +0.039 C ATOM 5 C LIG 1 -0.380 -1.565 -0.357 0.00 0.00 +0.010 C ATOM 6 C LIG 1 -1.650 -1.167 -0.155 0.00 0.00 +0.035 C ATOM 7 BR LIG 1 -3.011 -2.378 0.253 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 -2.010 0.240 -0.269 0.00 0.00 +0.008 C ATOM 9 C LIG 1 -1.099 1.228 -0.295 0.00 0.00 +0.020 C ATOM 10 C LIG 1 0.299 0.774 -0.215 0.00 0.00 +0.084 C ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 1.626 5.145 1.986 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.372 4.101 2.534 0.00 0.00 +0.002 A ATOM 13 C LIG 1 2.277 2.818 1.996 0.00 0.00 +0.019 A ATOM 14 C LIG 1 1.437 2.578 0.909 0.00 0.00 +0.083 A ATOM 15 C LIG 1 0.692 3.622 0.360 0.00 0.00 +0.019 A ATOM 16 C LIG 1 0.786 4.905 0.898 0.00 0.00 +0.002 A ENDBRANCH 1 14 TORSDOF 1 ENDMDL MODEL 3070 REMARK Name = DCSD003403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.958 1.729 -0.602 0.00 0.00 +0.069 C ATOM 2 C LIG 1 1.298 0.475 -0.953 0.00 0.00 +0.013 C ATOM 3 C LIG 1 0.905 -0.682 -0.097 0.00 0.00 +0.039 C ATOM 4 C LIG 1 -0.331 -0.343 0.671 0.00 0.00 +0.084 C ATOM 5 N LIG 1 -1.149 -1.336 0.558 0.00 0.00 -0.230 N ATOM 6 N LIG 1 -0.752 -2.320 -0.442 0.00 0.00 -0.164 NA ATOM 7 C LIG 1 -0.482 0.998 1.257 0.00 0.00 +0.020 C ATOM 8 C LIG 1 0.403 -1.876 -0.819 0.00 0.00 +0.122 C ATOM 9 C LIG 1 0.172 1.971 0.601 0.00 0.00 +0.012 C ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.401 -1.455 1.211 0.00 0.00 +0.086 A ATOM 11 C LIG 1 -3.436 -2.164 0.612 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -4.641 -2.251 1.290 0.00 0.00 +0.100 A ATOM 13 N LIG 1 -4.871 -1.689 2.499 0.00 0.00 -0.242 NA ATOM 14 C LIG 1 -3.841 -1.009 3.050 0.00 0.00 +0.100 A ATOM 15 C LIG 1 -2.599 -0.864 2.454 0.00 0.00 +0.040 A ENDBRANCH 5 10 BRANCH 1 16 ATOM 16 C LIG 1 1.379 2.839 -1.384 0.00 0.00 +0.100 C ATOM 17 N LIG 1 1.723 3.744 -2.023 0.00 0.00 -0.191 NA ENDBRANCH 1 16 TORSDOF 2 ENDMDL MODEL 3071 REMARK Name = DCSD003404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.237 -0.279 1.352 0.00 0.00 -0.230 N ATOM 2 N LIG 1 -1.247 -1.734 1.266 0.00 0.00 -0.164 NA ATOM 3 C LIG 1 -0.766 -1.942 0.084 0.00 0.00 +0.122 C ATOM 4 C LIG 1 -0.488 -0.731 -0.725 0.00 0.00 +0.039 C ATOM 5 C LIG 1 0.893 -0.623 -1.279 0.00 0.00 +0.010 C ATOM 6 C LIG 1 1.530 0.557 -1.236 0.00 0.00 +0.080 C ATOM 7 C LIG 1 0.938 1.730 -0.633 0.00 0.00 +0.008 C ATOM 8 C LIG 1 -0.152 1.663 0.150 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.691 0.303 0.336 0.00 0.00 +0.084 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -2.131 1.679 2.487 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -1.679 0.365 2.534 0.00 0.00 +0.086 A ATOM 12 C LIG 1 -1.663 -0.316 3.747 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -2.106 0.357 4.874 0.00 0.00 +0.100 A ATOM 14 N LIG 1 -2.552 1.633 4.867 0.00 0.00 -0.242 NA ATOM 15 C LIG 1 -2.553 2.262 3.671 0.00 0.00 +0.100 A ENDBRANCH 1 11 BRANCH 6 16 ATOM 16 C LIG 1 2.899 0.690 -1.849 0.00 0.00 +0.388 C ATOM 17 O LIG 1 3.135 -0.082 -2.825 0.00 0.00 -0.241 OA ATOM 18 O LIG 1 3.651 1.558 -1.317 0.00 0.00 -0.241 OA ENDBRANCH 6 16 TORSDOF 2 ENDMDL MODEL 3072 REMARK Name = DCSD003405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.179 1.512 0.780 0.00 0.00 +0.008 C ATOM 2 C LIG 1 1.936 0.291 0.586 0.00 0.00 +0.080 C ATOM 3 C LIG 1 1.519 -0.691 -0.230 0.00 0.00 +0.010 C ATOM 4 C LIG 1 0.257 -0.512 -1.006 0.00 0.00 +0.038 C ATOM 5 C LIG 1 -0.627 0.418 -0.253 0.00 0.00 +0.080 C ATOM 6 N LIG 1 -1.808 -0.094 -0.202 0.00 0.00 -0.249 N ATOM 7 N LIG 1 -1.891 -1.451 -0.703 0.00 0.00 -0.168 NA ATOM 8 C LIG 1 -3.034 0.424 0.412 0.00 0.00 +0.154 C ATOM 9 C LIG 1 -0.674 -1.669 -1.090 0.00 0.00 +0.122 C ATOM 10 C LIG 1 -0.101 1.626 0.386 0.00 0.00 +0.019 C ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 3.244 0.147 1.320 0.00 0.00 +0.388 C ATOM 12 O LIG 1 4.119 -0.558 0.738 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 3.312 0.750 2.432 0.00 0.00 -0.241 OA ENDBRANCH 2 11 TORSDOF 1 ENDMDL MODEL 3073 REMARK Name = DCSD003406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.541 0.764 0.291 0.00 0.00 +0.206 C ATOM 2 N UNK A 1 -0.017 0.215 1.523 0.00 0.00 -0.206 NA ATOM 3 H UNK A 1 -0.981 0.533 1.629 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.021 -1.248 1.506 0.00 0.00 +0.089 C ATOM 5 C UNK A 0 -0.821 -1.787 0.323 0.00 0.00 +0.021 C ATOM 6 C UNK A 1 -0.288 -1.236 -0.993 0.00 0.00 +0.036 C ATOM 7 C UNK A 1 -0.209 0.290 -0.953 0.00 0.00 +0.179 C ENDROOT BRANCH 1 8 ATOM 8 C UNK A 1 0.324 2.261 0.416 0.00 0.00 +0.383 C ATOM 9 O UNK A 1 1.380 2.953 0.404 0.00 0.00 -0.244 OA ATOM 10 O UNK A 1 -0.881 2.625 0.514 0.00 0.00 -0.244 OA ENDBRANCH 1 8 BRANCH 7 11 ATOM 11 O UNK A 1 0.490 0.740 -2.112 0.00 0.00 -0.221 OA ATOM 12 H UNK A 1 0.522 1.708 -2.056 0.00 0.00 +0.000 HD ENDBRANCH 7 11 TORSDOF 2 ENDMDL MODEL 3074 REMARK Name = DCSD003407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.038 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.148 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.074 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.004 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.389 0.129 2.675 0.00 0.00 +0.419 C ATOM 8 F LIG 1 -0.009 1.140 3.510 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -1.077 -0.753 3.458 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -1.327 0.674 1.844 0.00 0.00 -0.166 F ENDBRANCH 5 7 BRANCH 3 11 ATOM 11 O LIG 1 3.889 -2.233 2.705 0.00 0.00 -0.431 OA BRANCH 11 12 ATOM 12 C LIG 1 4.959 -1.434 3.072 0.00 0.00 +0.263 A ATOM 13 S LIG 1 6.289 -2.060 3.958 0.00 0.00 -0.028 S ATOM 14 C LIG 1 7.009 -0.503 3.929 0.00 0.00 +0.055 A ATOM 15 C LIG 1 6.188 0.373 3.252 0.00 0.00 +0.070 A ATOM 16 C LIG 1 6.463 1.804 3.016 0.00 0.00 +0.053 C ATOM 17 N LIG 1 5.012 -0.159 2.760 0.00 0.00 -0.209 NA ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 3075 REMARK Name = DCSD003408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.005 A ATOM 4 C LIG 1 4.003 -2.296 2.746 0.00 0.00 +0.032 C ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.091 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.096 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.008 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 1.760 -1.100 4.090 0.00 0.00 -0.128 N ATOM 9 H LIG 1 2.532 -1.488 4.589 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.006 -0.644 4.559 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 6 11 ATOM 11 C LIG 1 -0.390 0.128 2.641 0.00 0.00 +0.389 C ATOM 12 O LIG 1 -0.328 1.373 2.960 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 -1.417 -0.605 2.894 0.00 0.00 -0.240 OA ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 3076 REMARK Name = DCSD003409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.695 -1.075 4.462 0.00 0.00 -0.051 S ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.907 -1.012 -0.111 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.664 -1.948 0.594 0.00 0.00 +0.007 A ATOM 4 C LIG 1 2.610 -1.981 1.987 0.00 0.00 +0.086 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 6 C LIG 1 1.043 -0.143 1.971 0.00 0.00 +0.007 A ATOM 7 C LIG 1 1.096 -0.109 0.577 0.00 0.00 +0.001 A BRANCH 4 8 ATOM 8 C LIG 1 3.429 -2.989 2.689 0.00 0.00 +0.388 C ATOM 9 O LIG 1 2.912 -4.141 2.932 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 4.628 -2.678 3.033 0.00 0.00 -0.240 OA ENDBRANCH 4 8 ENDBRANCH 1 5 BRANCH 1 11 ATOM 11 S LIG 1 2.359 0.842 4.807 0.00 0.00 -0.051 S BRANCH 11 12 ATOM 12 C LIG 1 4.092 0.521 4.952 0.00 0.00 +0.042 A ATOM 13 C LIG 1 5.024 1.106 4.095 0.00 0.00 +0.086 A ATOM 14 C LIG 1 6.382 0.824 4.244 0.00 0.00 +0.007 A ATOM 15 C LIG 1 6.808 -0.043 5.250 0.00 0.00 +0.000 A ATOM 16 C LIG 1 5.876 -0.628 6.107 0.00 0.00 +0.001 A ATOM 17 C LIG 1 4.518 -0.346 5.959 0.00 0.00 +0.007 A BRANCH 13 18 ATOM 18 C LIG 1 4.620 2.029 3.016 0.00 0.00 +0.388 C ATOM 19 O LIG 1 4.556 3.287 3.274 0.00 0.00 -0.240 OA ATOM 20 O LIG 1 4.349 1.541 1.858 0.00 0.00 -0.240 OA ENDBRANCH 13 18 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 3077 REMARK Name = DCSD003410 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.028 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.116 A ATOM 3 BR LIG 1 1.070 -2.285 5.124 0.00 0.00 -0.028 Br ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.174 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.305 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.051 A ATOM 8 C LIG 1 2.368 0.897 1.069 0.00 0.00 +0.038 C ENDROOT BRANCH 6 9 ATOM 9 N LIG 1 -0.090 0.118 -0.301 0.00 0.00 +0.082 N ATOM 10 O LIG 1 0.307 -0.481 -1.331 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 -0.759 1.178 -0.365 0.00 0.00 -0.576 OA ENDBRANCH 6 9 TORSDOF 1 ENDMDL MODEL 3078 REMARK Name = DCSD003411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.069 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.076 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.341 0.103 2.644 0.00 0.00 +0.100 C ATOM 8 N LIG 1 -1.239 0.580 3.204 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 3 9 ATOM 9 C LIG 1 3.958 -2.274 2.752 0.00 0.00 +0.341 C ATOM 10 O LIG 1 3.821 -2.817 3.856 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 5.150 -2.186 2.085 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 6.293 -2.765 2.724 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 3 9 TORSDOF 3 ENDMDL MODEL 3079 REMARK Name = DCSD003412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.017 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.073 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.017 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.315 0.090 2.629 0.00 0.00 -0.179 N ATOM 8 H LIG 1 -0.289 0.042 3.654 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -1.437 0.727 2.082 0.00 0.00 +0.246 C ATOM 10 O LIG 1 -1.690 0.901 0.894 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 -2.380 1.214 3.153 0.00 0.00 +0.097 C ENDBRANCH 5 7 BRANCH 2 12 ATOM 12 C LIG 1 4.060 -2.235 -0.102 0.00 0.00 +0.388 C ATOM 13 O LIG 1 4.076 -2.202 -1.389 0.00 0.00 -0.241 OA ATOM 14 O LIG 1 5.003 -2.777 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 12 TORSDOF 2 ENDMDL MODEL 3080 REMARK Name = DCSD003413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.097 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.096 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.059 A ATOM 6 CL LIG 1 -0.568 0.224 2.785 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.012 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.049 -2.230 -0.129 0.00 0.00 +0.389 C ATOM 9 O LIG 1 3.976 -3.469 -0.469 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 5.066 -1.493 -0.406 0.00 0.00 -0.240 OA ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 N LIG 1 3.917 -2.250 2.750 0.00 0.00 -0.128 N ATOM 12 H LIG 1 4.711 -2.618 2.269 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.883 -2.209 3.747 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 3081 REMARK Name = DCSD003414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.096 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.097 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 -0.697 0.294 2.867 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.008 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.004 -2.206 -0.093 0.00 0.00 -0.128 N ATOM 9 H LIG 1 4.722 -2.673 0.422 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.985 -2.218 -1.091 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 C LIG 1 3.962 -2.272 2.788 0.00 0.00 +0.389 C ATOM 12 O LIG 1 4.958 -1.543 3.148 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 3.871 -3.521 3.085 0.00 0.00 -0.240 OA ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 3082 REMARK Name = DCSD003415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.021 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.077 A ATOM 3 CL LIG 1 -0.132 0.245 -0.566 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.116 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.178 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.377 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.098 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 1.050 -2.055 4.705 0.00 0.00 +0.101 N ATOM 9 O LIG 1 0.256 -2.867 5.228 0.00 0.00 +0.043 OA ATOM 10 O LIG 1 2.112 -1.695 5.258 0.00 0.00 -0.575 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 3083 REMARK Name = DCSD003416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.003 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.011 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.003 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.093 0.00 0.00 +0.341 C ATOM 8 O LIG 1 4.169 -2.256 -1.325 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 4.958 -2.758 0.779 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 6.116 -3.376 0.207 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 11 ATOM 11 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.094 C ATOM 12 BR LIG 1 0.168 1.809 3.484 0.00 0.00 -0.076 Br ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 3084 REMARK Name = DCSD003417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.751 1.368 -0.237 0.00 0.00 +0.105 A ATOM 2 N LIG 1 -1.125 0.183 -0.883 0.00 0.00 -0.289 N ATOM 3 C LIG 1 -2.250 0.113 -1.803 0.00 0.00 +0.134 C ATOM 4 C LIG 1 -0.272 -1.062 -0.519 0.00 0.00 +0.285 A ATOM 5 O LIG 1 -0.549 -2.129 -1.027 0.00 0.00 -0.265 OA ATOM 6 C LIG 1 0.851 -0.856 0.453 0.00 0.00 +0.172 A ATOM 7 BR LIG 1 1.958 -2.307 0.947 0.00 0.00 -0.023 Br ATOM 8 N LIG 1 1.086 0.311 0.971 0.00 0.00 -0.226 NA ATOM 9 C LIG 1 0.288 1.387 0.623 0.00 0.00 +0.133 A ATOM 10 BR LIG 1 0.766 2.992 1.476 0.00 0.00 -0.026 Br ENDROOT TORSDOF 0 ENDMDL MODEL 3085 REMARK Name = DCSD003418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.035 A ATOM 4 BR LIG 1 4.316 -2.474 2.930 0.00 0.00 -0.049 Br ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.034 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 7 BR LIG 1 -0.729 0.311 2.817 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.756 -1.099 4.173 0.00 0.00 +0.236 C BRANCH 9 10 ATOM 10 O LIG 1 1.416 -2.407 4.611 0.00 0.00 -0.443 OA BRANCH 10 11 ATOM 11 C LIG 1 1.337 -2.581 5.966 0.00 0.00 +0.318 C ATOM 12 O LIG 1 1.531 -1.720 6.814 0.00 0.00 -0.250 OA ATOM 13 C LIG 1 0.972 -4.000 6.279 0.00 0.00 +0.121 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 3 ENDMDL MODEL 3086 REMARK Name = DCSD003420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.079 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.309 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.174 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.116 A ATOM 6 BR LIG 1 1.071 -2.286 5.123 0.00 0.00 -0.028 Br ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.032 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -0.070 0.128 -0.300 0.00 0.00 +0.083 N ATOM 9 O LIG 1 -1.129 -0.215 -0.881 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 0.735 0.943 -0.816 0.00 0.00 -0.576 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 3087 REMARK Name = DCSD003421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.017 A ATOM 5 C LIG 1 1.771 -1.109 4.168 0.00 0.00 +0.034 C ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.192 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.075 -2.202 -1.390 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 O LIG 1 -0.296 0.082 2.597 0.00 0.00 -0.287 OA ATOM 12 H LIG 1 -0.921 0.449 1.952 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 3088 REMARK Name = DCSD003422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.007 0.097 -1.907 0.00 0.00 +0.145 A ATOM 2 C LIG 1 1.078 -0.392 -3.212 0.00 0.00 +0.040 A ATOM 3 C LIG 1 0.166 -1.365 -3.575 0.00 0.00 +0.034 A ATOM 4 C LIG 1 0.016 -2.040 -4.854 0.00 0.00 +0.173 C ATOM 5 O LIG 1 0.713 -1.823 -5.829 0.00 0.00 -0.291 OA ATOM 6 C LIG 1 -1.122 -3.028 -4.771 0.00 0.00 +0.074 C ATOM 7 C LIG 1 -1.663 -2.906 -3.336 0.00 0.00 +0.035 C ATOM 8 C LIG 1 -0.798 -1.862 -2.707 0.00 0.00 -0.019 A ATOM 9 C LIG 1 -0.870 -1.378 -1.411 0.00 0.00 -0.001 A ATOM 10 C LIG 1 0.041 -0.393 -1.013 0.00 0.00 +0.037 A ENDROOT BRANCH 1 11 ATOM 11 O LIG 1 1.883 1.055 -1.494 0.00 0.00 -0.454 OA BRANCH 11 14 ATOM 12 C LIG 1 1.276 3.835 -3.829 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.043 2.759 -2.973 0.00 0.00 +0.048 A ATOM 14 C LIG 1 2.114 2.123 -2.343 0.00 0.00 +0.146 A ATOM 15 C LIG 1 3.417 2.565 -2.569 0.00 0.00 +0.037 A ATOM 16 C LIG 1 3.651 3.642 -3.425 0.00 0.00 +0.004 A ATOM 17 C LIG 1 2.580 4.277 -4.054 0.00 0.00 +0.011 A BRANCH 12 18 ATOM 18 C LIG 1 0.180 4.485 -4.474 0.00 0.00 +0.101 C ATOM 19 N LIG 1 -0.711 5.013 -4.998 0.00 0.00 -0.191 NA ENDBRANCH 12 18 ENDBRANCH 11 14 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 3089 REMARK Name = DCSD003423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.347 0.610 1.029 0.00 0.00 +0.044 A ATOM 2 C LIG 1 0.571 1.379 -0.207 0.00 0.00 +0.161 A ATOM 3 CL LIG 1 1.256 2.964 -0.099 0.00 0.00 -0.059 Cl ATOM 4 N LIG 1 0.296 0.970 -1.401 0.00 0.00 -0.133 NA ATOM 5 N LIG 1 -0.241 -0.268 -1.509 0.00 0.00 -0.104 N ATOM 6 H LIG 1 -0.443 -0.554 -2.462 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.514 -1.116 -0.459 0.00 0.00 +0.303 A ATOM 8 O LIG 1 -1.004 -2.232 -0.623 0.00 0.00 -0.263 OA ATOM 9 C LIG 1 -0.184 -0.608 0.900 0.00 0.00 +0.096 A ATOM 10 BR LIG 1 -0.527 -1.700 2.370 0.00 0.00 -0.044 Br ENDROOT TORSDOF 0 ENDMDL MODEL 3090 REMARK Name = DCSD003424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.167 0.635 1.020 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -0.433 1.834 1.010 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -0.062 -0.151 -0.117 0.00 0.00 -0.245 N ATOM 4 C LIG 1 -0.353 0.339 -1.465 0.00 0.00 +0.112 C ATOM 5 C LIG 1 -0.524 -0.942 -2.285 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.405 -1.934 -1.593 0.00 0.00 +0.023 C ATOM 7 C LIG 1 0.254 -1.576 -0.122 0.00 0.00 +0.097 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 0.059 -0.085 2.162 0.00 0.00 -0.442 OA BRANCH 8 9 ATOM 9 C LIG 1 -0.031 0.645 3.391 0.00 0.00 +0.138 C ATOM 10 C LIG 1 1.016 1.757 3.374 0.00 0.00 +0.044 C ATOM 11 C LIG 1 0.244 -0.335 4.530 0.00 0.00 +0.044 C ATOM 12 C LIG 1 -1.440 1.224 3.510 0.00 0.00 +0.044 C ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 4 13 ATOM 13 C LIG 1 0.777 1.218 -1.995 0.00 0.00 +0.202 C BRANCH 13 14 ATOM 14 O LIG 1 0.578 2.539 -1.526 0.00 0.00 -0.219 OA ATOM 15 H LIG 1 1.307 3.079 -1.874 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 4 ENDMDL MODEL 3091 REMARK Name = DCSD003425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.017 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 -0.018 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.169 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.014 -2.074 4.692 0.00 0.00 -0.107 N ATOM 8 H LIG 1 0.391 -2.755 5.069 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.875 -1.844 5.137 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 C LIG 1 2.345 0.900 1.045 0.00 0.00 +0.026 C ATOM 11 C LIG 1 2.032 2.344 1.427 0.00 0.00 +0.005 C ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 3092 REMARK Name = DCSD003426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.006 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.062 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.279 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.102 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 0.968 -2.076 4.649 0.00 0.00 -0.265 OA ATOM 8 H LIG 1 1.804 -1.744 5.003 0.00 0.00 +0.000 HD ENDBRANCH 3 7 TORSDOF 1 ENDMDL MODEL 3093 REMARK Name = DCSD003427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.443 0.584 0.609 0.00 0.00 -0.014 A ATOM 2 C LIG 1 -1.228 1.028 1.796 0.00 0.00 +0.050 C ATOM 3 C LIG 1 -1.113 2.548 1.950 0.00 0.00 +0.120 C ATOM 4 N LIG 1 -1.260 3.260 0.679 0.00 0.00 -0.201 N ATOM 5 H LIG 1 -1.778 4.132 0.675 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -0.726 2.803 -0.527 0.00 0.00 +0.271 C ATOM 7 O LIG 1 -0.702 3.505 -1.536 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.236 1.440 -0.464 0.00 0.00 +0.080 A ATOM 9 S LIG 1 0.655 0.719 -1.739 0.00 0.00 -0.087 S ATOM 10 C LIG 1 0.774 -0.703 -0.863 0.00 0.00 +0.003 A ATOM 11 C LIG 1 1.421 -1.998 -1.183 0.00 0.00 +0.033 C ATOM 12 C LIG 1 0.831 -2.930 -0.049 0.00 0.00 +0.009 C ATOM 13 C LIG 1 -0.332 -3.765 -0.614 0.00 0.00 +0.001 C ATOM 14 C LIG 1 1.907 -3.867 0.505 0.00 0.00 +0.001 C ATOM 15 C LIG 1 0.293 -1.957 1.078 0.00 0.00 +0.027 C ATOM 16 C LIG 1 0.159 -0.666 0.359 0.00 0.00 -0.024 A ENDROOT TORSDOF 0 ENDMDL MODEL 3094 REMARK Name = DCSD003428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.486 0.739 1.723 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.483 0.171 0.449 0.00 0.00 +0.054 A ATOM 3 C LIG 1 2.596 0.986 -0.678 0.00 0.00 +0.006 A ATOM 4 C LIG 1 2.711 2.368 -0.530 0.00 0.00 +0.018 A ATOM 5 C LIG 1 2.713 2.936 0.745 0.00 0.00 +0.089 A ATOM 6 C LIG 1 2.601 2.121 1.871 0.00 0.00 +0.018 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.362 -1.284 0.293 0.00 0.00 +0.249 C ATOM 8 O LIG 1 3.414 -1.921 0.281 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 1.082 -1.829 0.178 0.00 0.00 -0.271 N ATOM 10 C LIG 1 0.914 -3.280 0.106 0.00 0.00 +0.126 C ATOM 11 C LIG 1 -0.032 -3.649 -1.027 0.00 0.00 +0.164 C ATOM 12 O LIG 1 -1.274 -2.958 -0.876 0.00 0.00 -0.350 OA ATOM 13 C LIG 1 -1.085 -1.542 -0.939 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -0.177 -1.074 0.192 0.00 0.00 +0.126 C ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 N LIG 1 2.830 4.333 0.894 0.00 0.00 -0.128 N ATOM 16 H LIG 1 2.862 4.910 0.078 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 2.783 4.732 1.810 0.00 0.00 +0.000 HD ENDBRANCH 5 15 TORSDOF 2 ENDMDL MODEL 3095 REMARK Name = DCSD003429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.136 1.294 0.232 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.807 2.644 0.399 0.00 0.00 +0.051 A ATOM 3 C LIG 1 3.888 3.647 0.582 0.00 0.00 +0.265 C ATOM 4 O LIG 1 5.039 3.290 0.814 0.00 0.00 -0.268 OA ATOM 5 N LIG 1 3.507 4.974 0.490 0.00 0.00 -0.201 N ATOM 6 H LIG 1 4.182 5.691 0.737 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 2.188 5.387 0.056 0.00 0.00 +0.120 C ATOM 8 C LIG 1 1.110 4.494 0.648 0.00 0.00 +0.050 C ATOM 9 C LIG 1 1.462 3.049 0.418 0.00 0.00 -0.016 A ATOM 10 C LIG 1 0.456 2.086 0.282 0.00 0.00 -0.008 A ATOM 11 C LIG 1 0.786 0.742 0.109 0.00 0.00 -0.023 A ATOM 12 C LIG 1 2.123 0.347 0.083 0.00 0.00 -0.004 A ENDROOT BRANCH 11 13 ATOM 13 C LIG 1 -0.293 -0.277 -0.042 0.00 0.00 +0.019 C ATOM 14 C LIG 1 -1.754 0.282 0.002 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -0.176 -1.026 -1.405 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -0.224 -1.347 1.091 0.00 0.00 +0.004 C ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 3096 REMARK Name = DCSD003430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.076 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.234 C ATOM 8 O LIG 1 4.992 -2.768 0.485 0.00 0.00 -0.283 OA ENDBRANCH 2 7 BRANCH 5 9 ATOM 9 C LIG 1 -0.360 0.115 2.657 0.00 0.00 +0.341 C ATOM 10 O LIG 1 -1.320 0.665 2.102 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -0.227 -0.004 4.014 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 -1.275 0.549 4.818 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 5 9 TORSDOF 3 ENDMDL MODEL 3097 REMARK Name = DCSD003431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.430 -0.495 -0.671 0.00 0.00 +0.054 A ATOM 2 C LIG 1 1.374 0.505 -0.119 0.00 0.00 +0.178 A ATOM 3 N LIG 1 0.223 -0.169 -0.102 0.00 0.00 -0.147 N ATOM 4 N LIG 1 0.501 -1.540 -0.614 0.00 0.00 -0.163 N ATOM 5 H LIG 1 -0.246 -2.219 -0.683 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.006 0.296 0.308 0.00 0.00 +0.438 C ATOM 7 O LIG 1 -1.941 -0.490 0.242 0.00 0.00 -0.221 OA ATOM 8 C LIG 1 1.837 -1.729 -0.955 0.00 0.00 +0.082 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 1.670 1.746 0.230 0.00 0.00 -0.107 N ATOM 10 H LIG 1 0.976 2.408 0.645 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 2.640 2.134 0.207 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 8 12 ATOM 12 C LIG 1 2.487 -2.986 -1.507 0.00 0.00 +0.042 C ATOM 13 C LIG 1 1.921 -3.602 -2.753 0.00 0.00 +0.006 C ATOM 14 C LIG 1 3.246 -2.898 -2.799 0.00 0.00 +0.006 C ENDBRANCH 8 12 BRANCH 6 15 ATOM 15 O LIG 1 -1.063 1.585 0.746 0.00 0.00 -0.439 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.355 2.036 1.164 0.00 0.00 +0.138 C ATOM 17 C LIG 1 -3.312 1.941 -0.023 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -2.211 3.486 1.622 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -2.829 1.153 2.318 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 6 15 TORSDOF 4 ENDMDL MODEL 3098 REMARK Name = DCSD003432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.086 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.041 A ATOM 5 BR LIG 1 1.692 -1.080 4.570 0.00 0.00 -0.049 Br ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.007 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 3.995 -2.291 2.724 0.00 0.00 +0.388 C ATOM 9 O LIG 1 3.917 -3.546 2.994 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 5.007 -1.570 3.057 0.00 0.00 -0.240 OA ENDBRANCH 3 8 TORSDOF 1 ENDMDL MODEL 3099 REMARK Name = DCSD003433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.036 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.036 A ATOM 3 BR LIG 1 4.360 -2.399 -0.362 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.036 A ATOM 6 BR LIG 1 1.689 -1.076 4.570 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.141 A ATOM 9 F LIG 1 -0.188 0.107 -0.131 0.00 0.00 -0.204 F ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 3.991 -2.291 2.776 0.00 0.00 +0.210 C BRANCH 10 11 ATOM 11 O LIG 1 3.870 -3.703 2.685 0.00 0.00 -0.215 OA ATOM 12 H LIG 1 4.604 -4.081 3.196 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 3100 REMARK Name = DCSD003434 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.021 A ATOM 3 C LIG 1 4.074 -2.244 -0.113 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.118 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.202 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 1.770 -1.110 4.149 0.00 0.00 +0.391 C ATOM 9 O LIG 1 0.769 -0.578 4.758 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 2.746 -1.669 4.775 0.00 0.00 -0.240 OA ENDBRANCH 5 8 BRANCH 6 11 ATOM 11 O LIG 1 -0.299 0.081 2.595 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 -0.923 0.446 1.949 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 3101 REMARK Name = DCSD003435 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.298 -1.177 1.779 0.00 0.00 +0.004 A ATOM 2 C LIG 1 0.520 -2.453 2.299 0.00 0.00 +0.040 A ATOM 3 C LIG 1 0.617 -3.546 1.437 0.00 0.00 +0.173 A ATOM 4 O LIG 1 0.815 -4.776 2.008 0.00 0.00 -0.468 OA ATOM 5 C LIG 1 0.554 -5.839 1.088 0.00 0.00 +0.253 C ATOM 6 C LIG 1 1.215 -5.552 -0.246 0.00 0.00 +0.253 C ATOM 7 O LIG 1 0.641 -4.386 -0.843 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 0.522 -3.358 0.056 0.00 0.00 +0.179 A ATOM 9 C LIG 1 0.287 -2.084 -0.462 0.00 0.00 +0.117 A ATOM 10 C LIG 1 0.176 -0.994 0.401 0.00 0.00 +0.010 A ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 0.164 -1.862 -1.914 0.00 0.00 +0.391 C ATOM 12 O LIG 1 -1.001 -1.947 -2.455 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 1.225 -1.590 -2.589 0.00 0.00 -0.240 OA ENDBRANCH 9 11 TORSDOF 1 ENDMDL MODEL 3102 REMARK Name = DCSD003436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.032 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.061 A ATOM 3 CL LIG 1 2.495 1.046 0.951 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.037 A ATOM 5 CA LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.237 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 0.986 -2.117 4.742 0.00 0.00 +0.405 C ATOM 9 OXT LIG 1 2.061 -1.791 5.370 0.00 0.00 -0.239 OA ATOM 10 O LIG 1 0.127 -2.946 5.221 0.00 0.00 -0.239 OA ENDBRANCH 5 8 TORSDOF 1 ENDMDL MODEL 3103 REMARK Name = DCSD003437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.286 -1.018 1.456 0.00 0.00 +0.002 A ATOM 2 C LIG 1 1.681 -0.090 0.471 0.00 0.00 +0.023 A ATOM 3 C LIG 1 0.623 0.394 -0.319 0.00 0.00 +0.124 A ATOM 4 N LIG 1 0.642 1.290 -1.351 0.00 0.00 -0.127 NA ATOM 5 N LIG 1 -0.658 1.377 -1.736 0.00 0.00 -0.036 N ATOM 6 H LIG 1 -0.927 1.984 -2.500 0.00 0.00 +0.000 HD ATOM 7 N LIG 1 -1.580 0.559 -0.991 0.00 0.00 -0.083 N ATOM 8 C LIG 1 -0.776 -0.076 -0.081 0.00 0.00 +0.131 A ATOM 9 C LIG 1 -1.156 -0.991 0.894 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.063 -1.445 1.657 0.00 0.00 +0.002 A ENDROOT BRANCH 7 11 ATOM 11 O LIG 1 -2.962 0.456 -1.172 0.00 0.00 -0.059 OA ATOM 12 H LIG 1 -3.254 1.022 -1.891 0.00 0.00 +0.000 HD ENDBRANCH 7 11 TORSDOF 1 ENDMDL MODEL 3104 REMARK Name = DCSD003438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.038 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.145 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.115 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.126 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.023 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.964 -2.276 2.779 0.00 0.00 +0.391 C ATOM 8 O LIG 1 4.953 -2.803 2.146 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 3.885 -2.274 4.064 0.00 0.00 -0.240 OA ENDBRANCH 3 7 BRANCH 5 10 ATOM 10 S LIG 1 -0.586 0.234 2.797 0.00 0.00 +0.093 S ATOM 11 O LIG 1 -1.188 1.240 1.934 0.00 0.00 -0.150 OA ATOM 12 O LIG 1 -0.150 0.599 4.138 0.00 0.00 -0.150 OA BRANCH 10 13 ATOM 13 N LIG 1 -1.648 -1.100 2.908 0.00 0.00 +0.039 NA ATOM 14 H LIG 1 -2.493 -1.093 2.323 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -1.785 -1.532 3.830 0.00 0.00 +0.000 HD ENDBRANCH 10 13 ENDBRANCH 5 10 BRANCH 2 16 ATOM 16 O LIG 1 3.966 -2.186 -0.068 0.00 0.00 -0.471 OA ATOM 17 C LIG 1 3.926 -2.118 -1.492 0.00 0.00 +0.253 C ENDBRANCH 2 16 TORSDOF 4 ENDMDL MODEL 3105 REMARK Name = DCSD003439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.090 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.064 A ATOM 5 CL LIG 1 1.708 -1.083 4.400 0.00 0.00 -0.082 Cl ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.012 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 3.993 -2.290 2.729 0.00 0.00 +0.389 C ATOM 9 O LIG 1 3.913 -3.545 3.001 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 5.003 -1.568 3.064 0.00 0.00 -0.240 OA ENDBRANCH 3 8 TORSDOF 1 ENDMDL MODEL 3106 REMARK Name = DCSD003440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.003 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.003 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.003 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.093 0.00 0.00 +0.341 C ATOM 8 O LIG 1 4.169 -2.256 -1.325 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 4.958 -2.758 0.779 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 6.116 -3.376 0.207 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 11 ATOM 11 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.136 C BRANCH 11 12 ATOM 12 N LIG 1 -0.326 1.569 2.682 0.00 0.00 -0.126 NA ATOM 13 H LIG 1 -0.012 2.049 1.855 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -0.782 2.075 3.423 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 4 ENDMDL MODEL 3107 REMARK Name = DCSD003441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.078 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.290 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.082 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.112 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.150 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.044 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.770 -1.110 4.168 0.00 0.00 +0.422 C ATOM 8 F LIG 1 0.682 -1.773 4.656 0.00 0.00 -0.166 F ATOM 9 F LIG 1 1.733 0.130 4.739 0.00 0.00 -0.166 F ATOM 10 F LIG 1 2.855 -1.726 4.723 0.00 0.00 -0.166 F ENDBRANCH 4 7 BRANCH 2 11 ATOM 11 N LIG 1 4.019 -2.214 -0.078 0.00 0.00 +0.081 N ATOM 12 O LIG 1 4.940 -2.744 0.589 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 4.037 -2.184 -1.332 0.00 0.00 -0.576 OA ENDBRANCH 2 11 BRANCH 5 14 ATOM 14 O LIG 1 -0.297 0.081 2.597 0.00 0.00 -0.454 OA BRANCH 14 15 ATOM 15 C LIG 1 -0.530 1.429 2.389 0.00 0.00 +0.145 A ATOM 16 C LIG 1 -1.826 1.883 2.142 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -2.060 3.242 1.932 0.00 0.00 +0.045 A ATOM 18 C LIG 1 -1.000 4.147 1.970 0.00 0.00 +0.196 A ATOM 19 C LIG 1 0.296 3.693 2.217 0.00 0.00 +0.045 A ATOM 20 C LIG 1 0.531 2.334 2.426 0.00 0.00 +0.041 A BRANCH 18 21 ATOM 21 O LIG 1 -1.229 5.473 1.767 0.00 0.00 -0.287 OA ATOM 22 H LIG 1 -0.398 5.971 1.824 0.00 0.00 +0.000 HD ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 3108 REMARK Name = DCSD003442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.876 -1.484 3.400 0.00 0.00 +0.160 A ATOM 2 N LIG 1 1.858 -1.380 2.477 0.00 0.00 -0.233 NA ATOM 3 C LIG 1 1.507 -0.849 1.284 0.00 0.00 +0.100 A ATOM 4 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.756 -0.543 1.949 0.00 0.00 +0.015 A ATOM 6 C LIG 1 -0.433 -1.085 3.188 0.00 0.00 +0.085 A ATOM 7 CL LIG 1 -1.660 -1.232 4.389 0.00 0.00 -0.080 Cl ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.323 -2.053 4.633 0.00 0.00 +0.121 C ATOM 9 N LIG 1 1.685 -2.514 5.634 0.00 0.00 -0.189 NA ENDBRANCH 1 8 BRANCH 4 10 ATOM 10 C LIG 1 -0.078 0.141 -0.330 0.00 0.00 +0.042 C ATOM 11 C LIG 1 -1.010 1.081 -0.594 0.00 0.00 +0.172 C BRANCH 11 12 ATOM 12 O LIG 1 -1.244 1.577 -1.849 0.00 0.00 -0.472 OA BRANCH 12 13 ATOM 13 C LIG 1 -2.265 2.551 -1.875 0.00 0.00 +0.206 C ATOM 14 C LIG 1 -2.448 3.034 -3.298 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 4 10 TORSDOF 4 ENDMDL MODEL 3109 REMARK Name = DCSD003443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.565 -4.835 -1.647 0.00 0.00 +0.270 C ATOM 2 O LIG 1 -3.412 -4.408 -2.428 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -1.766 -4.053 -0.825 0.00 0.00 -0.155 N ATOM 4 H LIG 1 -1.083 -4.487 -0.215 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.835 -2.691 -0.792 0.00 0.00 +0.177 A ATOM 6 N LIG 1 -2.719 -1.945 -1.565 0.00 0.00 -0.205 N ATOM 7 H LIG 1 -3.336 -2.463 -2.180 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -2.749 -0.572 -1.494 0.00 0.00 +0.202 A ATOM 9 N LIG 1 -2.002 0.178 -0.740 0.00 0.00 -0.203 NA ATOM 10 C LIG 1 -1.114 -0.511 0.041 0.00 0.00 +0.186 A ATOM 11 N LIG 1 -0.249 -0.038 0.887 0.00 0.00 -0.203 NA ATOM 12 C LIG 1 0.360 -1.190 1.373 0.00 0.00 +0.201 A ATOM 13 N LIG 1 -0.054 -2.334 0.902 0.00 0.00 -0.218 NA ATOM 14 C LIG 1 -1.030 -1.977 0.014 0.00 0.00 +0.152 A ENDBRANCH 3 5 BRANCH 1 20 ATOM 15 C LIG 1 -1.587 -8.236 -0.329 0.00 0.00 +0.003 A ATOM 16 C LIG 1 -1.871 -9.048 -1.427 0.00 0.00 +0.030 A ATOM 17 C LIG 1 -2.382 -8.485 -2.596 0.00 0.00 +0.140 A ATOM 18 F LIG 1 -2.655 -9.265 -3.651 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -2.608 -7.111 -2.668 0.00 0.00 +0.034 A ATOM 20 C LIG 1 -2.324 -6.299 -1.570 0.00 0.00 +0.058 A ATOM 21 C LIG 1 -1.813 -6.862 -0.400 0.00 0.00 +0.005 A ENDBRANCH 1 20 TORSDOF 2 ENDMDL MODEL 3110 REMARK Name = DCSD003444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.848 -0.880 -0.783 0.00 0.00 +0.270 C ATOM 2 O LIG 1 -4.044 -0.126 -1.733 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -2.610 -1.135 -0.206 0.00 0.00 -0.156 N ATOM 4 H LIG 1 -2.536 -1.781 0.572 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.451 -0.564 -0.639 0.00 0.00 +0.161 C ATOM 6 N LIG 1 -1.430 0.231 -1.665 0.00 0.00 -0.207 NA ATOM 7 C LIG 1 -0.204 0.745 -2.053 0.00 0.00 +0.202 C ATOM 8 N LIG 1 0.895 0.741 -1.351 0.00 0.00 -0.205 NA ATOM 9 C LIG 1 0.775 0.155 -0.133 0.00 0.00 +0.166 C ATOM 10 N LIG 1 1.310 0.467 0.992 0.00 0.00 -0.232 N ATOM 11 N LIG 1 0.743 -0.224 2.127 0.00 0.00 -0.166 NA ATOM 12 C LIG 1 -0.146 -0.977 1.558 0.00 0.00 +0.126 C ATOM 13 C LIG 1 2.311 1.492 1.292 0.00 0.00 +0.155 C ATOM 14 C LIG 1 -0.193 -0.931 0.077 0.00 0.00 +0.090 C ENDBRANCH 3 5 BRANCH 1 18 ATOM 15 C LIG 1 -7.147 -3.013 0.903 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.025 -2.733 1.683 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.949 -2.037 1.133 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -4.994 -1.621 -0.197 0.00 0.00 +0.055 A ATOM 19 C LIG 1 -6.116 -1.901 -0.978 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -7.192 -2.597 -0.428 0.00 0.00 +0.000 A ENDBRANCH 1 18 TORSDOF 2 ENDMDL MODEL 3111 REMARK Name = DCSD003445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.060 0.102 -2.517 0.00 0.00 -0.255 NA ATOM 2 C LIG 1 1.775 0.476 -1.245 0.00 0.00 +0.160 C ATOM 3 C LIG 1 0.869 -0.484 -0.459 0.00 0.00 +0.053 C ATOM 4 C LIG 1 0.574 -1.140 -1.817 0.00 0.00 +0.139 C ENDROOT BRANCH 4 5 ATOM 5 C LIG 1 -0.899 -1.405 -2.184 0.00 0.00 +0.256 C ATOM 6 O LIG 1 -1.599 -0.481 -2.580 0.00 0.00 -0.272 OA ATOM 7 N LIG 1 -1.292 -2.720 -2.019 0.00 0.00 -0.199 N ATOM 8 H LIG 1 -0.608 -3.390 -1.682 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 -2.631 -3.186 -2.304 0.00 0.00 +0.141 C BRANCH 9 10 ATOM 10 C LIG 1 -2.775 -3.645 -3.726 0.00 0.00 -0.001 A ATOM 11 C LIG 1 -2.522 -4.976 -4.059 0.00 0.00 -0.003 A ATOM 12 C LIG 1 -2.656 -5.402 -5.380 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -3.042 -4.498 -6.369 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -3.296 -3.167 -6.037 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -3.162 -2.741 -4.715 0.00 0.00 -0.003 A ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 4 5 BRANCH 2 16 ATOM 16 C LIG 1 1.746 1.978 -0.925 0.00 0.00 +0.332 C ATOM 17 O LIG 1 1.276 2.828 -1.668 0.00 0.00 -0.249 OA BRANCH 16 18 ATOM 18 O LIG 1 2.318 2.195 0.294 0.00 0.00 -0.444 OA ATOM 19 C LIG 1 2.359 3.561 0.719 0.00 0.00 +0.256 C ENDBRANCH 16 18 ENDBRANCH 2 16 BRANCH 1 20 ATOM 20 C LIG 1 2.009 -0.318 -3.517 0.00 0.00 +0.100 C BRANCH 20 24 ATOM 21 C LIG 1 0.100 -1.782 -7.058 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.415 -0.428 -6.945 0.00 0.00 -0.000 A ATOM 23 C LIG 1 1.037 0.048 -5.791 0.00 0.00 -0.003 A ATOM 24 C LIG 1 1.344 -0.829 -4.751 0.00 0.00 -0.006 A ATOM 25 C LIG 1 1.028 -2.183 -4.864 0.00 0.00 -0.003 A ATOM 26 C LIG 1 0.406 -2.659 -6.018 0.00 0.00 -0.000 A ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 7 ENDMDL MODEL 3112 REMARK Name = DCSD003446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.045 -0.826 -6.775 0.00 0.00 +0.086 C ATOM 2 N LIG 1 3.007 -0.387 -6.181 0.00 0.00 -0.289 N ATOM 3 C LIG 1 3.309 0.856 -5.447 0.00 0.00 +0.149 C ATOM 4 N LIG 1 4.790 0.986 -5.489 0.00 0.00 -0.225 NA ATOM 5 C LIG 1 2.715 0.872 -4.069 0.00 0.00 +0.052 C ATOM 6 C LIG 1 1.671 0.080 -3.740 0.00 0.00 +0.053 C ATOM 7 C LIG 1 1.167 -0.866 -4.740 0.00 0.00 +0.034 C ATOM 8 C LIG 1 1.843 -1.106 -5.878 0.00 0.00 +0.083 C ATOM 9 C LIG 1 5.160 0.065 -6.324 0.00 0.00 +0.118 C ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 4.658 -4.190 -9.193 0.00 0.00 +0.160 A ATOM 11 N LIG 1 5.652 -3.812 -8.358 0.00 0.00 -0.233 NA ATOM 12 C LIG 1 5.412 -2.721 -7.596 0.00 0.00 +0.101 A ATOM 13 C LIG 1 4.233 -1.994 -7.630 0.00 0.00 +0.038 A ATOM 14 C LIG 1 3.235 -2.414 -8.502 0.00 0.00 +0.017 A ATOM 15 C LIG 1 3.443 -3.532 -9.302 0.00 0.00 +0.085 A ATOM 16 CL LIG 1 2.198 -4.044 -10.376 0.00 0.00 -0.080 Cl BRANCH 10 17 ATOM 17 C LIG 1 4.982 -5.349 -9.963 0.00 0.00 +0.121 C ATOM 18 N LIG 1 5.245 -6.291 -10.588 0.00 0.00 -0.189 NA ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 6 19 ATOM 19 N LIG 1 1.060 0.102 -2.517 0.00 0.00 -0.298 N ATOM 20 C LIG 1 0.564 -1.139 -1.821 0.00 0.00 +0.160 C ATOM 21 C LIG 1 0.864 -0.490 -0.461 0.00 0.00 +0.300 C ATOM 22 F LIG 1 1.484 -1.284 0.441 0.00 0.00 -0.201 F ATOM 23 F LIG 1 -0.187 0.078 0.169 0.00 0.00 -0.201 F ATOM 24 C LIG 1 1.778 0.466 -1.244 0.00 0.00 +0.160 C ENDBRANCH 6 19 TORSDOF 3 ENDMDL MODEL 3113 REMARK Name = DCSD003447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.313 2.069 1.338 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.052 0.751 0.895 0.00 0.00 -0.024 A ATOM 3 C LIG 1 -0.073 -0.279 1.995 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.766 -1.587 1.662 0.00 0.00 +0.120 C ATOM 5 N LIG 1 0.033 -2.386 0.764 0.00 0.00 -0.205 N ATOM 6 H LIG 1 0.381 -3.272 1.119 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 0.364 -2.058 -0.524 0.00 0.00 +0.245 C ATOM 8 O LIG 1 1.141 -2.756 -1.181 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 -0.285 -0.836 -1.152 0.00 0.00 +0.100 C ATOM 10 C LIG 1 -1.768 -1.047 -1.468 0.00 0.00 +0.014 C ATOM 11 C LIG 1 -0.014 0.505 -0.491 0.00 0.00 -0.017 A ATOM 12 C LIG 1 0.143 1.602 -1.373 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.385 2.895 -0.913 0.00 0.00 +0.057 A ATOM 14 CL LIG 1 0.574 4.190 -2.028 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 0.474 3.129 0.449 0.00 0.00 +0.011 A ENDROOT TORSDOF 0 ENDMDL MODEL 3114 REMARK Name = DCSD003448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.250 -3.017 -0.226 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.173 -4.542 -0.125 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 3.269 -5.207 -0.962 0.00 0.00 +0.001 C BRANCH 3 4 ATOM 4 C LIG 1 3.262 -6.738 -0.872 0.00 0.00 +0.012 C BRANCH 4 5 ATOM 5 C LIG 1 4.293 -7.436 -1.755 0.00 0.00 +0.114 C BRANCH 5 6 ATOM 6 C LIG 1 4.326 -8.961 -1.632 0.00 0.00 +0.365 C ATOM 7 O LIG 1 3.417 -9.449 -0.902 0.00 0.00 -0.246 OA ATOM 8 O LIG 1 5.236 -9.548 -2.281 0.00 0.00 -0.246 OA ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 1.180 -2.295 0.600 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 1.169 -0.766 0.499 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 0.060 -0.108 1.324 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 0.053 1.421 1.224 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 -1.098 2.078 1.988 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 -1.098 3.596 1.790 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C LIG 1 -2.227 4.260 2.577 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -2.209 5.771 2.410 0.00 0.00 +0.000 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 12 ENDMDL MODEL 3115 REMARK Name = DCSD003449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.035 A ATOM 4 BR LIG 1 4.282 -2.457 2.978 0.00 0.00 -0.049 Br ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.010 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -0.361 0.114 2.656 0.00 0.00 +0.192 C ATOM 9 O LIG 1 -0.415 0.102 3.903 0.00 0.00 -0.290 OA BRANCH 8 10 ATOM 10 C LIG 1 -1.498 0.766 1.858 0.00 0.00 +0.178 C BRANCH 10 11 ATOM 11 N LIG 1 -2.514 1.293 2.739 0.00 0.00 -0.123 NA ATOM 12 H LIG 1 -3.111 2.030 2.406 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -2.739 0.787 3.578 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 6 8 TORSDOF 3 ENDMDL MODEL 3116 REMARK Name = DCSD003450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.759 -0.803 -0.779 0.00 0.00 +0.082 C ATOM 2 N LIG 1 -1.186 0.477 -0.813 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.714 1.478 -1.737 0.00 0.00 +0.131 C ATOM 4 C LIG 1 -0.184 0.481 -0.000 0.00 0.00 +0.091 C ATOM 5 C LIG 1 -0.005 -0.832 0.727 0.00 0.00 +0.004 C ATOM 6 C LIG 1 1.422 -1.318 0.491 0.00 0.00 +0.029 C ATOM 7 C LIG 1 2.418 -0.255 0.972 0.00 0.00 +0.013 C ATOM 8 C LIG 1 2.259 1.078 0.236 0.00 0.00 +0.071 C ATOM 9 C LIG 1 0.826 1.554 0.212 0.00 0.00 +0.188 C ATOM 10 O LIG 1 0.467 2.717 0.291 0.00 0.00 -0.290 OA ATOM 11 C LIG 1 -1.103 -1.596 0.069 0.00 0.00 +0.090 C ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 -1.441 -2.981 0.332 0.00 0.00 +0.342 C ATOM 13 O LIG 1 -2.376 -3.577 -0.200 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 -0.569 -3.492 1.245 0.00 0.00 -0.445 OA BRANCH 14 15 ATOM 15 C LIG 1 -0.774 -4.861 1.610 0.00 0.00 +0.209 C ATOM 16 C LIG 1 0.274 -5.263 2.625 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 TORSDOF 3 ENDMDL MODEL 3117 REMARK Name = DCSD003451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.081 C ATOM 2 N LIG 1 1.043 -0.268 4.865 0.00 0.00 -0.245 NA ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 1.068 -0.373 6.266 0.00 0.00 +0.081 A ATOM 4 C LIG 1 0.146 -1.190 6.921 0.00 0.00 +0.020 A ATOM 5 C LIG 1 0.172 -1.295 8.311 0.00 0.00 +0.008 A ATOM 6 C LIG 1 1.119 -0.583 9.047 0.00 0.00 +0.035 A ATOM 7 BR LIG 1 1.155 -0.728 10.931 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 2.041 0.234 8.393 0.00 0.00 +0.008 A ATOM 9 C LIG 1 2.015 0.339 7.002 0.00 0.00 +0.020 A ENDBRANCH 2 3 BRANCH 1 13 ATOM 10 C LIG 1 1.885 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.107 -0.106 0.576 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.064 -0.127 1.970 0.00 0.00 +0.002 A ATOM 13 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 14 C LIG 1 2.578 -2.009 1.988 0.00 0.00 +0.002 A ATOM 15 C LIG 1 2.621 -1.988 0.594 0.00 0.00 +0.000 A ENDBRANCH 1 13 BRANCH 1 16 ATOM 16 C LIG 1 2.562 -2.142 4.876 0.00 0.00 +0.018 A ATOM 17 C LIG 1 1.993 -3.379 5.180 0.00 0.00 +0.002 A ATOM 18 C LIG 1 2.736 -4.338 5.867 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.048 -4.061 6.252 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.617 -2.824 5.948 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.874 -1.865 5.260 0.00 0.00 +0.002 A ENDBRANCH 1 16 TORSDOF 3 ENDMDL MODEL 3118 REMARK Name = DCSD003453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.934 -2.257 2.690 0.00 0.00 -0.178 N ATOM 2 H LIG 1 3.869 -2.253 3.713 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 5.077 -2.870 2.156 0.00 0.00 +0.257 C ATOM 4 O LIG 1 5.361 -2.989 0.968 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.017 A ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.080 A ATOM 8 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.050 A ATOM 9 BR LIG 1 1.692 -1.076 4.571 0.00 0.00 -0.048 Br ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.008 A ATOM 11 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 5.976 -3.402 3.257 0.00 0.00 +0.201 C BRANCH 12 13 ATOM 13 C LIG 1 7.439 -3.416 2.827 0.00 0.00 +0.374 C ATOM 14 O LIG 1 7.985 -4.555 2.824 0.00 0.00 -0.245 OA ATOM 15 O LIG 1 7.923 -2.286 2.535 0.00 0.00 -0.245 OA ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 3119 REMARK Name = DCSD003454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.001 A ATOM 2 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.052 A ATOM 4 BR LIG 1 -2.783 -0.839 -0.182 0.00 0.00 -0.047 Br ATOM 5 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.094 A ATOM 6 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.202 NA ATOM 7 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.352 A ATOM 8 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.385 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.271 A ATOM 10 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.064 A ATOM 11 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.005 A ENDROOT BRANCH 8 12 ATOM 12 N LIG 1 -4.863 5.377 -1.850 0.00 0.00 +0.089 N ATOM 13 O LIG 1 -5.051 5.625 -3.064 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -5.333 6.099 -0.940 0.00 0.00 -0.576 OA ENDBRANCH 8 12 BRANCH 7 15 ATOM 15 O LIG 1 -6.036 2.863 -1.442 0.00 0.00 -0.258 OA ATOM 16 H LIG 1 -6.288 1.945 -1.270 0.00 0.00 +0.000 HD ENDBRANCH 7 15 BRANCH 9 17 ATOM 17 O LIG 1 -2.092 5.526 -1.518 0.00 0.00 -0.280 OA ATOM 18 H LIG 1 -2.744 6.202 -1.756 0.00 0.00 +0.000 HD ENDBRANCH 9 17 TORSDOF 3 ENDMDL MODEL 3120 REMARK Name = DCSD003455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.449 -4.556 2.809 0.00 0.00 -0.003 A ATOM 2 C LIG 1 3.481 -3.617 2.798 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.766 -3.989 3.192 0.00 0.00 -0.003 A ATOM 4 C LIG 1 5.019 -5.300 3.598 0.00 0.00 +0.018 A ATOM 5 C LIG 1 3.987 -6.238 3.608 0.00 0.00 +0.091 A ATOM 6 C LIG 1 2.702 -5.866 3.214 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 4.247 -7.579 4.023 0.00 0.00 -0.101 N ATOM 8 H LIG 1 5.004 -7.669 4.720 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 S LIG 1 4.223 -8.820 2.828 0.00 0.00 +0.075 S ATOM 10 O LIG 1 3.228 -8.540 1.811 0.00 0.00 -0.153 OA ATOM 11 O LIG 1 4.249 -10.105 3.501 0.00 0.00 -0.153 OA ATOM 12 C LIG 1 5.829 -8.585 2.100 0.00 0.00 +0.202 C ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 2 13 ATOM 13 C LIG 1 3.207 -2.202 2.360 0.00 0.00 +0.034 C BRANCH 13 14 ATOM 14 C LIG 1 3.413 -2.025 0.857 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 3.150 -0.604 0.408 0.00 0.00 +0.151 C ATOM 16 O LIG 1 2.787 0.304 1.144 0.00 0.00 -0.296 OA ATOM 17 C LIG 1 3.367 -0.344 -1.045 0.00 0.00 +0.072 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 2 13 TORSDOF 5 ENDMDL MODEL 3121 REMARK Name = DCSD003456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.974 -4.508 -0.480 0.00 0.00 -0.003 A ATOM 2 C LIG 1 3.815 -3.284 0.170 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.698 -2.236 -0.091 0.00 0.00 -0.003 A ATOM 4 C LIG 1 5.739 -2.412 -1.003 0.00 0.00 +0.018 A ATOM 5 C LIG 1 5.898 -3.636 -1.653 0.00 0.00 +0.091 A ATOM 6 C LIG 1 5.015 -4.684 -1.392 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 6.964 -3.816 -2.586 0.00 0.00 -0.101 N ATOM 8 H LIG 1 7.805 -3.251 -2.383 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 S LIG 1 6.570 -3.939 -4.258 0.00 0.00 +0.075 S ATOM 10 O LIG 1 5.304 -4.620 -4.443 0.00 0.00 -0.153 OA ATOM 11 O LIG 1 7.753 -4.373 -4.977 0.00 0.00 -0.153 OA ATOM 12 C LIG 1 6.328 -2.221 -4.651 0.00 0.00 +0.202 C ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 2 13 ATOM 13 C LIG 1 2.694 -3.095 1.151 0.00 0.00 +0.032 C BRANCH 13 14 ATOM 14 C LIG 1 1.407 -2.574 0.508 0.00 0.00 +0.050 C BRANCH 14 15 ATOM 15 C LIG 1 0.278 -2.447 1.515 0.00 0.00 +0.080 C ATOM 16 N LIG 1 0.129 -1.310 2.123 0.00 0.00 -0.038 NA ATOM 17 C LIG 1 -0.576 -3.665 1.777 0.00 0.00 +0.051 C BRANCH 16 18 ATOM 18 O LIG 1 1.061 -0.373 1.673 0.00 0.00 -0.144 OA ATOM 19 H LIG 1 0.829 0.406 2.207 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 2 13 TORSDOF 6 ENDMDL MODEL 3122 REMARK Name = DCSD003457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.367 0.400 -0.953 0.00 0.00 +0.174 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.097 -1.309 -1.797 0.00 0.00 -0.178 N ATOM 3 H LIG 1 -1.554 -1.145 -0.903 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.031 -0.551 -2.089 0.00 0.00 +0.255 C ATOM 5 O LIG 1 0.699 -0.573 -3.119 0.00 0.00 -0.272 OA BRANCH 2 8 ATOM 6 C LIG 1 -1.709 -3.540 -4.681 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.137 -2.575 -3.852 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.707 -2.295 -2.611 0.00 0.00 +0.080 A ATOM 9 C LIG 1 -2.850 -2.979 -2.197 0.00 0.00 +0.050 A ATOM 10 BR LIG 1 -3.670 -2.635 -0.520 0.00 0.00 -0.048 Br ATOM 11 C LIG 1 -3.423 -3.944 -3.026 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.852 -4.225 -4.268 0.00 0.00 +0.001 A ENDBRANCH 2 8 ENDBRANCH 1 4 BRANCH 1 13 ATOM 13 C LIG 1 1.852 0.665 -0.772 0.00 0.00 +0.255 C ATOM 14 O LIG 1 2.686 -0.191 -1.052 0.00 0.00 -0.272 OA ATOM 15 N LIG 1 2.084 1.930 -0.245 0.00 0.00 -0.178 N ATOM 16 H LIG 1 1.272 2.509 -0.041 0.00 0.00 +0.000 HD BRANCH 15 17 ATOM 17 C LIG 1 3.334 2.522 0.057 0.00 0.00 +0.080 A ATOM 18 C LIG 1 3.425 3.805 0.595 0.00 0.00 +0.050 A ATOM 19 BR LIG 1 1.882 4.847 0.963 0.00 0.00 -0.048 Br ATOM 20 C LIG 1 4.675 4.355 0.880 0.00 0.00 +0.008 A ATOM 21 C LIG 1 5.834 3.621 0.627 0.00 0.00 +0.001 A ATOM 22 C LIG 1 5.743 2.337 0.089 0.00 0.00 +0.001 A ATOM 23 C LIG 1 4.493 1.788 -0.196 0.00 0.00 +0.017 A ENDBRANCH 15 17 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 3123 REMARK Name = DCSD003458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.675 -2.292 6.008 0.00 0.00 +0.177 A ATOM 2 C LIG 1 3.484 -3.243 6.597 0.00 0.00 +0.140 A ATOM 3 N LIG 1 3.555 -3.445 7.929 0.00 0.00 -0.206 NA ATOM 4 C LIG 1 2.767 -2.641 8.668 0.00 0.00 +0.257 A ATOM 5 N LIG 1 1.939 -1.681 8.216 0.00 0.00 -0.206 NA ATOM 6 C LIG 1 1.917 -1.533 6.875 0.00 0.00 +0.140 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.815 -2.825 10.067 0.00 0.00 -0.086 N ATOM 8 H LIG 1 3.452 -3.495 10.448 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 2.283 -2.218 10.656 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 1 10 ATOM 10 O LIG 1 2.628 -2.114 4.650 0.00 0.00 -0.468 OA BRANCH 10 11 ATOM 11 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.232 C BRANCH 11 15 ATOM 12 C LIG 1 1.883 -1.037 -0.113 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.957 -1.847 0.546 0.00 0.00 -0.000 A ATOM 14 C LIG 1 0.915 -1.867 1.940 0.00 0.00 -0.001 A ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 16 C LIG 1 2.726 -0.269 2.018 0.00 0.00 -0.001 A ATOM 17 C LIG 1 2.767 -0.248 0.623 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3124 REMARK Name = DCSD003459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.037 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.149 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.095 A ATOM 4 CL LIG 1 4.145 -2.381 2.918 0.00 0.00 -0.079 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.051 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.136 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.016 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 3.963 -2.183 -0.076 0.00 0.00 -0.471 OA ATOM 9 C LIG 1 5.071 -1.333 -0.365 0.00 0.00 +0.253 C ENDBRANCH 2 8 BRANCH 6 10 ATOM 10 O LIG 1 -0.283 0.070 2.628 0.00 0.00 -0.472 OA ATOM 11 C LIG 1 -0.246 0.004 4.052 0.00 0.00 +0.253 C ENDBRANCH 6 10 BRANCH 7 12 ATOM 12 C LIG 1 -0.295 0.167 -0.226 0.00 0.00 +0.050 C BRANCH 12 13 ATOM 13 C LIG 1 -0.244 1.699 -0.230 0.00 0.00 +0.114 C BRANCH 13 14 ATOM 14 N LIG 1 -1.327 2.280 -0.977 0.00 0.00 -0.131 NA ATOM 15 H LIG 1 -2.240 1.855 -0.931 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -1.216 3.203 -1.366 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 7 12 TORSDOF 5 ENDMDL MODEL 3125 REMARK Name = DCSD003461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.290 -1.257 5.489 0.00 0.00 -0.134 N ATOM 2 C LIG 1 0.435 -1.278 4.288 0.00 0.00 +0.426 C ATOM 3 O LIG 1 1.430 -1.959 4.056 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.019 -2.018 6.674 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -1.066 -2.396 7.515 0.00 0.00 +0.017 A ATOM 6 C LIG 1 -0.802 -3.137 8.667 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.508 -3.500 8.978 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.555 -3.122 8.137 0.00 0.00 +0.001 A ATOM 9 C LIG 1 1.291 -2.381 6.985 0.00 0.00 +0.017 A ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 N LIG 1 -1.448 -0.490 5.498 0.00 0.00 -0.138 N ATOM 11 H LIG 1 -2.299 -0.921 5.162 0.00 0.00 +0.000 HD BRANCH 10 15 ATOM 12 C LIG 1 -1.306 3.594 6.444 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.165 2.804 6.590 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -0.213 1.446 6.275 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -1.400 0.877 5.814 0.00 0.00 +0.088 A ATOM 16 C LIG 1 -2.541 1.667 5.669 0.00 0.00 +0.018 A ATOM 17 C LIG 1 -2.493 3.025 5.983 0.00 0.00 +0.001 A ENDBRANCH 10 15 ENDBRANCH 1 10 BRANCH 2 18 ATOM 18 O LIG 1 -0.101 -0.436 3.337 0.00 0.00 -0.441 OA BRANCH 18 19 ATOM 19 C LIG 1 0.560 -0.400 2.071 0.00 0.00 +0.138 C ATOM 20 C LIG 1 1.997 0.074 2.287 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -0.201 0.581 1.183 0.00 0.00 +0.044 C ATOM 22 C LIG 1 0.534 -1.804 1.469 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 2 18 TORSDOF 5 ENDMDL MODEL 3126 REMARK Name = DCSD003462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.805 0.669 -1.790 0.00 0.00 -0.179 N ATOM 2 N LIG 1 3.206 1.214 -0.546 0.00 0.00 -0.179 N ATOM 3 C LIG 1 2.107 1.772 0.124 0.00 0.00 +0.254 C ATOM 4 O LIG 1 2.038 2.288 1.230 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 0.961 1.747 -0.860 0.00 0.00 +0.157 C ATOM 6 C LIG 1 1.484 1.038 -2.087 0.00 0.00 +0.254 C ATOM 7 O LIG 1 0.800 0.787 -3.068 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 4.707 -2.590 -3.675 0.00 0.00 +0.000 A ATOM 9 C LIG 1 4.545 -2.583 -2.289 0.00 0.00 +0.001 A ATOM 10 C LIG 1 3.917 -1.506 -1.666 0.00 0.00 +0.017 A ATOM 11 C LIG 1 3.449 -0.435 -2.428 0.00 0.00 +0.073 A ATOM 12 C LIG 1 3.611 -0.441 -3.813 0.00 0.00 +0.017 A ATOM 13 C LIG 1 4.240 -1.519 -4.437 0.00 0.00 +0.001 A ENDBRANCH 1 11 BRANCH 2 14 ATOM 14 C LIG 1 4.555 1.536 -0.206 0.00 0.00 +0.073 A ATOM 15 C LIG 1 5.547 1.506 -1.186 0.00 0.00 +0.017 A ATOM 16 C LIG 1 6.865 1.821 -0.854 0.00 0.00 +0.001 A ATOM 17 C LIG 1 7.191 2.164 0.458 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.198 2.194 1.438 0.00 0.00 +0.001 A ATOM 19 C LIG 1 4.881 1.879 1.106 0.00 0.00 +0.017 A ENDBRANCH 2 14 BRANCH 5 20 ATOM 20 C LIG 1 -0.245 1.032 -0.277 0.00 0.00 +0.018 C BRANCH 20 21 ATOM 21 C LIG 1 0.086 -0.412 0.100 0.00 0.00 +0.001 C ATOM 22 C LIG 1 -1.114 -1.120 0.710 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 5 20 TORSDOF 4 ENDMDL MODEL 3127 REMARK Name = DCSD003463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.932 -1.474 1.532 0.00 0.00 -0.176 N ATOM 2 C LIG 1 1.201 -1.298 0.336 0.00 0.00 +0.256 C ATOM 3 O LIG 1 1.011 -2.187 -0.498 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 3.525 -5.262 2.574 0.00 0.00 +0.000 A ATOM 5 C LIG 1 3.146 -4.366 3.574 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.622 -3.119 3.231 0.00 0.00 +0.017 A ATOM 7 C LIG 1 2.477 -2.769 1.889 0.00 0.00 +0.073 A ATOM 8 C LIG 1 2.855 -3.666 0.889 0.00 0.00 +0.017 A ATOM 9 C LIG 1 3.378 -4.912 1.232 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 N LIG 1 2.120 -0.334 2.385 0.00 0.00 -0.145 N ATOM 11 C LIG 1 1.129 -0.121 3.369 0.00 0.00 +0.425 C ATOM 12 O LIG 1 1.107 0.791 4.190 0.00 0.00 -0.224 OA BRANCH 10 13 ATOM 13 C LIG 1 3.256 0.544 2.245 0.00 0.00 +0.077 A ATOM 14 C LIG 1 4.469 0.045 1.771 0.00 0.00 +0.017 A ATOM 15 C LIG 1 5.568 0.894 1.636 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.453 2.243 1.975 0.00 0.00 +0.000 A ATOM 17 C LIG 1 4.240 2.742 2.450 0.00 0.00 +0.001 A ATOM 18 C LIG 1 3.142 1.893 2.585 0.00 0.00 +0.017 A ENDBRANCH 10 13 BRANCH 11 19 ATOM 19 O LIG 1 0.148 -1.087 3.331 0.00 0.00 -0.441 OA BRANCH 19 20 ATOM 20 C LIG 1 -0.898 -0.969 4.302 0.00 0.00 +0.138 C ATOM 21 C LIG 1 -0.279 -1.052 5.697 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -1.868 -2.126 4.075 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -1.602 0.372 4.097 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 1 10 BRANCH 2 24 ATOM 24 C LIG 1 0.658 0.117 0.037 0.00 0.00 +0.177 C BRANCH 24 25 ATOM 25 C LIG 1 1.671 0.992 -0.678 0.00 0.00 +0.325 C ATOM 26 O LIG 1 2.529 0.574 -1.445 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 1.467 2.299 -0.342 0.00 0.00 -0.448 OA BRANCH 27 28 ATOM 28 C LIG 1 2.354 3.238 -0.958 0.00 0.00 +0.209 C ATOM 29 C LIG 1 2.001 4.632 -0.487 0.00 0.00 +0.051 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 -0.673 0.059 -0.744 0.00 0.00 +0.021 C BRANCH 30 31 ATOM 31 C LIG 1 -1.837 -0.647 -0.034 0.00 0.00 +0.001 C BRANCH 31 32 ATOM 32 C LIG 1 -3.105 -0.611 -0.891 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -4.272 -1.284 -0.185 0.00 0.00 +0.000 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 2 24 TORSDOF 12 ENDMDL MODEL 3128 REMARK Name = DCSD003464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.951 2.441 -0.185 0.00 0.00 -0.176 N ATOM 2 C LIG 1 1.612 1.203 -0.036 0.00 0.00 +0.256 C ATOM 3 O LIG 1 2.788 1.072 0.321 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 2.953 6.094 0.600 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.576 5.996 0.802 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.917 4.794 0.543 0.00 0.00 +0.017 A ATOM 7 C LIG 1 1.635 3.690 0.083 0.00 0.00 +0.073 A ATOM 8 C LIG 1 3.012 3.788 -0.118 0.00 0.00 +0.017 A ATOM 9 C LIG 1 3.671 4.990 0.141 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 N LIG 1 -0.421 2.425 -0.612 0.00 0.00 -0.145 N ATOM 11 C LIG 1 -1.390 2.346 0.414 0.00 0.00 +0.425 C ATOM 12 O LIG 1 -2.607 2.306 0.264 0.00 0.00 -0.224 OA BRANCH 10 13 ATOM 13 C LIG 1 -0.701 2.473 -2.029 0.00 0.00 +0.077 A ATOM 14 C LIG 1 0.348 2.550 -2.945 0.00 0.00 +0.017 A ATOM 15 C LIG 1 0.077 2.596 -4.313 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -1.242 2.564 -4.764 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -2.291 2.486 -3.848 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -2.020 2.441 -2.480 0.00 0.00 +0.017 A ENDBRANCH 10 13 BRANCH 11 19 ATOM 19 O LIG 1 -0.815 2.300 1.664 0.00 0.00 -0.441 OA BRANCH 19 20 ATOM 20 C LIG 1 -1.714 2.202 2.775 0.00 0.00 +0.138 C ATOM 21 C LIG 1 -2.623 3.431 2.775 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -0.871 2.157 4.047 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -2.533 0.920 2.627 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 1 10 BRANCH 2 24 ATOM 24 C LIG 1 0.815 -0.082 -0.341 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 1.466 -0.772 -1.561 0.00 0.00 +0.373 C ATOM 26 O LIG 1 0.695 -0.908 -2.555 0.00 0.00 -0.245 OA ATOM 27 O LIG 1 2.674 -1.117 -1.438 0.00 0.00 -0.245 OA ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 0.771 -0.931 0.938 0.00 0.00 +0.021 C BRANCH 28 29 ATOM 29 C LIG 1 -0.355 -1.970 0.899 0.00 0.00 +0.001 C BRANCH 29 30 ATOM 30 C LIG 1 -0.357 -2.833 2.160 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -1.499 -3.836 2.147 0.00 0.00 +0.000 C ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 2 24 TORSDOF 10 ENDMDL MODEL 3129 REMARK Name = DCSD003465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.100 2.641 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.353 0.070 3.895 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.629 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.046 -2.229 -0.094 0.00 0.00 +0.003 C ATOM 11 C LIG 1 4.402 -1.952 -1.368 0.00 0.00 +0.037 C BRANCH 11 12 ATOM 12 C LIG 1 5.581 -2.613 -1.995 0.00 0.00 +0.174 C ATOM 13 O LIG 1 6.288 -3.411 -1.383 0.00 0.00 -0.291 OA ATOM 14 C LIG 1 5.890 -2.233 -3.419 0.00 0.00 +0.077 C ENDBRANCH 11 12 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 3130 REMARK Name = DCSD003466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.002 3.793 -0.673 0.00 0.00 -0.179 N ATOM 2 H LIG 1 0.761 3.573 -1.315 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.732 2.712 -0.196 0.00 0.00 +0.256 C ATOM 4 O LIG 1 -1.673 2.745 0.593 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -0.547 7.864 0.224 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -1.382 6.905 0.797 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.200 5.555 0.499 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -0.183 5.163 -0.371 0.00 0.00 +0.073 A ATOM 9 C LIG 1 0.652 6.123 -0.944 0.00 0.00 +0.017 A ATOM 10 C LIG 1 0.470 7.473 -0.646 0.00 0.00 +0.001 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 -0.215 1.386 -0.763 0.00 0.00 +0.181 C BRANCH 11 12 ATOM 12 C LIG 1 -0.903 1.123 -2.118 0.00 0.00 +0.373 C ATOM 13 O LIG 1 -0.114 1.095 -3.107 0.00 0.00 -0.245 OA ATOM 14 O LIG 1 -2.156 0.976 -2.092 0.00 0.00 -0.245 OA ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 -0.405 0.286 0.290 0.00 0.00 +0.021 C BRANCH 15 16 ATOM 16 C LIG 1 0.480 -0.936 0.019 0.00 0.00 +0.001 C BRANCH 16 17 ATOM 17 C LIG 1 0.244 -2.031 1.059 0.00 0.00 +0.000 C ATOM 18 C LIG 1 1.100 -3.257 0.781 0.00 0.00 +0.000 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 3 11 TORSDOF 6 ENDMDL MODEL 3131 REMARK Name = DCSD003467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.083 0.771 0.063 0.00 0.00 -0.179 N ATOM 2 C LIG 1 -1.042 1.679 -0.235 0.00 0.00 +0.256 C ATOM 3 O LIG 1 -1.213 2.797 -0.731 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 -5.610 0.650 -2.291 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -5.466 -0.215 -1.206 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -4.306 -0.175 -0.432 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -3.291 0.729 -0.743 0.00 0.00 +0.073 A ATOM 8 C LIG 1 -3.435 1.593 -1.828 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -4.595 1.554 -2.602 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 N LIG 1 -1.913 -0.109 1.183 0.00 0.00 -0.179 N ATOM 11 C LIG 1 -2.362 0.333 2.449 0.00 0.00 +0.256 C ATOM 12 O LIG 1 -2.306 -0.342 3.482 0.00 0.00 -0.272 OA BRANCH 10 13 ATOM 13 C LIG 1 -1.298 -1.416 1.022 0.00 0.00 +0.073 A ATOM 14 C LIG 1 -1.424 -2.102 -0.186 0.00 0.00 +0.017 A ATOM 15 C LIG 1 -0.833 -3.356 -0.341 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -0.117 -3.924 0.713 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.009 -3.238 1.921 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -0.582 -1.984 2.075 0.00 0.00 +0.017 A ENDBRANCH 10 13 BRANCH 11 19 ATOM 19 C LIG 1 -3.006 1.736 2.536 0.00 0.00 +0.177 C BRANCH 19 20 ATOM 20 C LIG 1 -4.502 1.693 2.276 0.00 0.00 +0.325 C ATOM 21 O LIG 1 -5.219 0.729 2.506 0.00 0.00 -0.250 OA BRANCH 20 22 ATOM 22 O LIG 1 -4.910 2.901 1.787 0.00 0.00 -0.448 OA BRANCH 22 23 ATOM 23 C LIG 1 -6.309 3.045 1.521 0.00 0.00 +0.209 C ATOM 24 C LIG 1 -6.569 4.439 0.989 0.00 0.00 +0.051 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 BRANCH 19 25 ATOM 25 C LIG 1 -2.812 2.340 3.946 0.00 0.00 +0.021 C BRANCH 25 26 ATOM 26 C LIG 1 -3.008 3.858 4.008 0.00 0.00 +0.001 C BRANCH 26 27 ATOM 27 C LIG 1 -2.868 4.415 5.426 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -3.059 5.923 5.450 0.00 0.00 +0.000 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 19 25 ENDBRANCH 11 19 ENDBRANCH 1 10 BRANCH 2 29 ATOM 29 C LIG 1 0.403 1.254 0.122 0.00 0.00 +0.177 C BRANCH 29 30 ATOM 30 C LIG 1 0.758 1.680 1.538 0.00 0.00 +0.325 C ATOM 31 O LIG 1 0.274 2.651 2.106 0.00 0.00 -0.250 OA BRANCH 30 32 ATOM 32 O LIG 1 1.698 0.837 2.055 0.00 0.00 -0.448 OA BRANCH 32 33 ATOM 33 C LIG 1 2.140 1.140 3.382 0.00 0.00 +0.209 C ATOM 34 C LIG 1 3.174 0.118 3.803 0.00 0.00 +0.051 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 35 ATOM 35 C LIG 1 1.408 1.915 -0.849 0.00 0.00 +0.021 C BRANCH 35 36 ATOM 36 C LIG 1 1.182 1.503 -2.309 0.00 0.00 +0.001 C BRANCH 36 37 ATOM 37 C LIG 1 2.187 2.126 -3.280 0.00 0.00 +0.000 C ATOM 38 C LIG 1 1.948 1.747 -4.733 0.00 0.00 +0.000 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 2 29 TORSDOF 17 ENDMDL MODEL 3132 REMARK Name = DCSD003468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.682 2.021 -1.756 0.00 0.00 +0.003 A ATOM 2 C LIG 1 3.492 1.989 -2.462 0.00 0.00 +0.003 A ATOM 3 C LIG 1 3.442 2.518 -3.763 0.00 0.00 +0.042 A ATOM 4 C LIG 1 2.062 2.347 -4.263 0.00 0.00 +0.196 C ATOM 5 O LIG 1 1.636 2.683 -5.346 0.00 0.00 -0.287 OA ATOM 6 C LIG 1 1.302 1.686 -3.180 0.00 0.00 +0.042 A ATOM 7 C LIG 1 -0.025 1.310 -3.153 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -0.483 0.697 -1.987 0.00 0.00 +0.196 A ATOM 9 C LIG 1 0.383 0.480 -0.897 0.00 0.00 +0.042 A ATOM 10 C LIG 1 1.726 0.872 -0.951 0.00 0.00 +0.003 A ATOM 11 C LIG 1 4.532 3.082 -4.394 0.00 0.00 +0.045 A ATOM 12 C LIG 1 5.729 3.113 -3.678 0.00 0.00 +0.196 A ATOM 13 C LIG 1 2.185 1.480 -2.106 0.00 0.00 +0.003 A ATOM 14 C LIG 1 5.804 2.588 -2.374 0.00 0.00 +0.042 A ENDROOT BRANCH 8 15 ATOM 15 O LIG 1 -1.785 0.302 -1.898 0.00 0.00 -0.287 OA ATOM 16 H LIG 1 -1.952 -0.105 -1.033 0.00 0.00 +0.000 HD ENDBRANCH 8 15 BRANCH 12 17 ATOM 17 O LIG 1 6.842 3.657 -4.247 0.00 0.00 -0.287 OA ATOM 18 H LIG 1 7.591 3.606 -3.633 0.00 0.00 +0.000 HD ENDBRANCH 12 17 TORSDOF 2 ENDMDL MODEL 3133 REMARK Name = DCSD003469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.330 -1.371 -0.299 0.00 0.00 +0.014 A ATOM 2 C LIG 1 -3.334 -0.350 -0.225 0.00 0.00 +0.036 A ATOM 3 S LIG 1 -3.354 1.395 -0.213 0.00 0.00 -0.086 S ATOM 4 C LIG 1 -1.645 1.419 -0.099 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -1.066 0.172 -0.070 0.00 0.00 +0.093 A ATOM 6 C LIG 1 -2.062 -0.849 -0.144 0.00 0.00 +0.042 A ATOM 7 S LIG 1 -2.042 -2.595 -0.155 0.00 0.00 -0.086 S ATOM 8 C LIG 1 -3.751 -2.618 -0.270 0.00 0.00 +0.036 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 0.437 -0.078 0.026 0.00 0.00 +0.389 C ATOM 10 O LIG 1 0.809 -1.285 0.041 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 1.177 0.943 0.083 0.00 0.00 -0.240 OA ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 3134 REMARK Name = DCSD003470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.013 -3.086 3.747 0.00 0.00 +0.427 C ATOM 2 O LIG 1 2.601 -3.083 2.590 0.00 0.00 -0.224 OA ATOM 3 N LIG 1 3.871 -4.040 4.315 0.00 0.00 -0.134 N ENDROOT BRANCH 3 4 ATOM 4 C LIG 1 4.433 -5.190 3.667 0.00 0.00 +0.078 A ATOM 5 C LIG 1 4.721 -6.336 4.408 0.00 0.00 +0.017 A ATOM 6 C LIG 1 5.268 -7.454 3.778 0.00 0.00 +0.001 A ATOM 7 C LIG 1 5.526 -7.426 2.407 0.00 0.00 +0.000 A ATOM 8 C LIG 1 5.238 -6.280 1.667 0.00 0.00 +0.001 A ATOM 9 C LIG 1 4.692 -5.161 2.297 0.00 0.00 +0.017 A ENDBRANCH 3 4 BRANCH 3 10 ATOM 10 N LIG 1 4.127 -3.909 5.674 0.00 0.00 -0.138 N ATOM 11 H LIG 1 3.470 -4.331 6.318 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 5.170 -3.089 6.132 0.00 0.00 +0.088 A ATOM 13 C LIG 1 6.061 -2.519 5.222 0.00 0.00 +0.018 A ATOM 14 C LIG 1 7.098 -1.705 5.677 0.00 0.00 +0.001 A ATOM 15 C LIG 1 7.245 -1.460 7.042 0.00 0.00 +0.000 A ATOM 16 C LIG 1 6.354 -2.030 7.953 0.00 0.00 +0.001 A ATOM 17 C LIG 1 5.317 -2.844 7.498 0.00 0.00 +0.018 A ENDBRANCH 10 12 ENDBRANCH 3 10 BRANCH 1 18 ATOM 18 O LIG 1 2.638 -2.108 4.646 0.00 0.00 -0.428 OA BRANCH 18 19 ATOM 19 C LIG 1 1.754 -1.102 4.167 0.00 0.00 +0.237 C BRANCH 19 23 ATOM 20 C LIG 1 0.907 1.668 7.319 0.00 0.00 +0.000 A ATOM 21 C LIG 1 1.991 1.888 6.470 0.00 0.00 -0.000 A ATOM 22 C LIG 1 2.267 0.986 5.442 0.00 0.00 -0.001 A ATOM 23 C LIG 1 1.458 -0.137 5.265 0.00 0.00 +0.021 A ATOM 24 C LIG 1 0.374 -0.357 6.115 0.00 0.00 -0.001 A ATOM 25 C LIG 1 0.099 0.545 7.142 0.00 0.00 -0.000 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 6 ENDMDL MODEL 3135 REMARK Name = DCSD003471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.355 0.110 2.654 0.00 0.00 +0.010 A ATOM 2 C LIG 1 -1.407 0.708 1.961 0.00 0.00 +0.119 A ATOM 3 C LIG 1 -2.473 1.272 2.662 0.00 0.00 +0.202 A ATOM 4 C LIG 1 -2.486 1.238 4.057 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -1.434 0.640 4.750 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -0.368 0.076 4.049 0.00 0.00 +0.000 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 1.801 -2.401 0.912 0.00 0.00 +0.003 A ATOM 8 C LIG 1 2.922 -1.628 0.608 0.00 0.00 +0.042 A ATOM 9 C LIG 1 2.964 -0.284 0.976 0.00 0.00 +0.196 A ATOM 10 C LIG 1 1.885 0.288 1.650 0.00 0.00 +0.042 A ATOM 11 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.004 A ATOM 12 C LIG 1 0.722 -1.829 1.586 0.00 0.00 +0.000 A BRANCH 9 13 ATOM 13 O LIG 1 4.057 0.470 0.679 0.00 0.00 -0.287 OA ATOM 14 H LIG 1 3.937 1.379 0.998 0.00 0.00 +0.000 HD ENDBRANCH 9 13 ENDBRANCH 1 11 BRANCH 2 15 ATOM 15 C LIG 1 -1.409 0.754 0.483 0.00 0.00 +0.391 C ATOM 16 O LIG 1 -1.953 -0.216 -0.160 0.00 0.00 -0.240 OA ATOM 17 O LIG 1 -0.868 1.763 -0.100 0.00 0.00 -0.240 OA ENDBRANCH 2 15 BRANCH 3 18 ATOM 18 O LIG 1 -3.511 1.863 2.006 0.00 0.00 -0.286 OA ATOM 19 H LIG 1 -3.372 1.814 1.047 0.00 0.00 +0.000 HD ENDBRANCH 3 18 TORSDOF 4 ENDMDL MODEL 3136 REMARK Name = DCSD003472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.355 0.110 2.654 0.00 0.00 +0.009 A ATOM 2 C LIG 1 -1.388 0.743 1.964 0.00 0.00 +0.114 A ATOM 3 C LIG 1 -2.453 1.307 2.666 0.00 0.00 +0.202 A ATOM 4 C LIG 1 -2.485 1.237 4.059 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -1.452 0.603 4.749 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -0.387 0.040 4.047 0.00 0.00 +0.000 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 2.979 -0.297 1.009 0.00 0.00 +0.003 A ATOM 8 C LIG 1 2.920 -1.631 0.606 0.00 0.00 +0.042 A ATOM 9 C LIG 1 1.782 -2.391 0.877 0.00 0.00 +0.196 A ATOM 10 C LIG 1 0.704 -1.818 1.552 0.00 0.00 +0.042 A ATOM 11 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.004 A ATOM 12 C LIG 1 1.901 0.277 1.684 0.00 0.00 +0.000 A BRANCH 9 13 ATOM 13 O LIG 1 1.724 -3.693 0.483 0.00 0.00 -0.287 OA ATOM 14 H LIG 1 0.875 -4.085 0.742 0.00 0.00 +0.000 HD ENDBRANCH 9 13 ENDBRANCH 1 11 BRANCH 2 15 ATOM 15 C LIG 1 -1.374 0.827 0.505 0.00 0.00 +0.344 C ATOM 16 O LIG 1 -0.486 1.382 -0.149 0.00 0.00 -0.245 OA BRANCH 15 17 ATOM 17 O LIG 1 -2.466 0.214 -0.038 0.00 0.00 -0.441 OA ATOM 18 C LIG 1 -2.566 0.228 -1.466 0.00 0.00 +0.256 C ENDBRANCH 15 17 ENDBRANCH 2 15 BRANCH 3 19 ATOM 19 O LIG 1 -3.474 1.931 2.013 0.00 0.00 -0.286 OA ATOM 20 H LIG 1 -3.324 1.905 1.056 0.00 0.00 +0.000 HD ENDBRANCH 3 19 TORSDOF 5 ENDMDL MODEL 3137 REMARK Name = DCSD003473 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.036 -0.535 0.518 0.00 0.00 +0.259 C ATOM 2 C LIG 1 2.039 0.169 1.869 0.00 0.00 +0.264 C ATOM 3 C LIG 1 1.870 1.678 1.832 0.00 0.00 +0.059 C ATOM 4 C LIG 1 0.907 -0.527 2.589 0.00 0.00 +0.357 C ATOM 5 O LIG 1 0.109 -1.169 1.680 0.00 0.00 -0.442 OA ATOM 6 O LIG 1 0.705 -0.516 3.794 0.00 0.00 -0.246 OA ATOM 7 C LIG 1 0.562 -0.876 0.347 0.00 0.00 +0.256 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 2.464 0.337 -0.521 0.00 0.00 -0.441 OA BRANCH 8 9 ATOM 9 C LIG 1 3.491 -0.113 -1.293 0.00 0.00 +0.341 C ATOM 10 O LIG 1 4.066 -1.183 -1.170 0.00 0.00 -0.245 OA BRANCH 9 14 ATOM 11 C LIG 1 4.502 2.760 -4.293 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.469 3.024 -3.393 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.139 2.087 -2.414 0.00 0.00 +0.006 A ATOM 14 C LIG 1 3.842 0.885 -2.335 0.00 0.00 +0.076 A ATOM 15 C LIG 1 4.875 0.620 -3.235 0.00 0.00 +0.006 A ATOM 16 C LIG 1 5.204 1.557 -4.213 0.00 0.00 +0.000 A ENDBRANCH 9 14 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 O LIG 1 3.208 -0.153 2.610 0.00 0.00 -0.438 OA BRANCH 17 18 ATOM 18 C LIG 1 4.376 0.370 2.144 0.00 0.00 +0.342 C ATOM 19 O LIG 1 4.500 1.082 1.160 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 C LIG 1 5.517 -0.041 3.001 0.00 0.00 +0.076 A ATOM 21 C LIG 1 5.297 -0.856 4.111 0.00 0.00 +0.006 A ATOM 22 C LIG 1 6.369 -1.242 4.916 0.00 0.00 +0.000 A ATOM 23 C LIG 1 7.660 -0.812 4.612 0.00 0.00 +0.000 A ATOM 24 C LIG 1 7.880 0.003 3.502 0.00 0.00 +0.000 A ATOM 25 C LIG 1 6.808 0.389 2.697 0.00 0.00 +0.006 A ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 7 26 ATOM 26 C LIG 1 0.266 -2.061 -0.556 0.00 0.00 +0.256 C BRANCH 26 27 ATOM 27 O LIG 1 0.766 -1.783 -1.854 0.00 0.00 -0.441 OA BRANCH 27 28 ATOM 28 C LIG 1 0.579 -2.755 -2.791 0.00 0.00 +0.341 C ATOM 29 O LIG 1 0.026 -3.828 -2.608 0.00 0.00 -0.245 OA BRANCH 28 30 ATOM 30 C LIG 1 1.147 -2.345 -4.100 0.00 0.00 +0.076 A ATOM 31 C LIG 1 1.188 -0.995 -4.450 0.00 0.00 +0.006 A ATOM 32 C LIG 1 1.721 -0.609 -5.680 0.00 0.00 +0.000 A ATOM 33 C LIG 1 2.212 -1.573 -6.561 0.00 0.00 +0.000 A ATOM 34 C LIG 1 2.170 -2.923 -6.211 0.00 0.00 +0.000 A ATOM 35 C LIG 1 1.637 -3.308 -4.981 0.00 0.00 +0.006 A ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 10 ENDMDL MODEL 3138 REMARK Name = DCSD003474 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.202 -0.355 -3.958 0.00 0.00 -0.167 N ATOM 2 C LIG 1 -0.987 -1.322 -3.758 0.00 0.00 +0.113 C ATOM 3 C LIG 1 -1.311 -2.365 -5.044 0.00 0.00 +0.028 C ATOM 4 C LIG 1 -0.162 -2.299 -5.930 0.00 0.00 +0.007 C ATOM 5 C LIG 1 0.944 -1.524 -5.904 0.00 0.00 +0.087 C ATOM 6 C LIG 1 -1.527 -3.725 -4.481 0.00 0.00 -0.003 C ATOM 7 C LIG 1 -1.376 -4.306 -3.246 0.00 0.00 -0.000 C ATOM 8 C LIG 1 -0.973 -3.488 -2.229 0.00 0.00 +0.001 C ATOM 9 C LIG 1 -0.797 -2.163 -2.538 0.00 0.00 +0.016 C ATOM 10 C LIG 1 1.247 -0.500 -4.962 0.00 0.00 +0.244 C ATOM 11 O LIG 1 2.265 0.170 -5.045 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 12 ATOM 12 S LIG 1 0.298 1.011 -2.905 0.00 0.00 +0.078 S ATOM 13 O LIG 1 1.059 2.032 -3.594 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -1.045 1.285 -2.437 0.00 0.00 -0.150 OA BRANCH 12 19 ATOM 15 C LIG 1 4.175 -0.056 1.587 0.00 0.00 +0.031 C ATOM 16 C LIG 1 3.385 0.541 0.429 0.00 0.00 -0.022 A ATOM 17 C LIG 1 2.156 0.990 0.575 0.00 0.00 -0.003 A ATOM 18 C LIG 1 1.141 0.945 -0.374 0.00 0.00 +0.020 A ATOM 19 C LIG 1 1.225 0.441 -1.589 0.00 0.00 +0.126 A ATOM 20 C LIG 1 2.582 -0.055 -1.736 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.465 -0.016 -0.910 0.00 0.00 -0.003 A ENDBRANCH 12 19 ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 3139 REMARK Name = DCSD003475 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.042 -2.317 3.538 0.00 0.00 -0.085 N ATOM 2 H LIG 1 -0.404 -1.601 3.880 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.743 -3.651 3.816 0.00 0.00 +0.535 C ATOM 4 N LIG 1 -1.600 -4.647 3.362 0.00 0.00 +0.135 N ATOM 5 H LIG 1 -2.438 -4.420 2.833 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 -1.412 -5.629 3.547 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 N LIG 1 0.392 -4.009 4.537 0.00 0.00 +0.135 N ATOM 8 H LIG 1 0.615 -4.980 4.741 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.038 -3.302 4.880 0.00 0.00 +0.000 HD ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 -2.229 -1.922 2.782 0.00 0.00 +0.239 C BRANCH 10 11 ATOM 11 C LIG 1 -2.328 -0.415 2.614 0.00 0.00 +0.136 C BRANCH 11 12 ATOM 12 N LIG 1 -3.508 -0.031 1.887 0.00 0.00 -0.214 NA ATOM 13 H LIG 1 -3.512 -0.470 0.960 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 -3.583 1.420 1.710 0.00 0.00 +0.242 C ATOM 15 C LIG 1 -4.828 1.810 0.988 0.00 0.00 -0.133 C ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 3140 REMARK Name = DCSD003476 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 3.066 0.710 2.837 0.00 0.00 +0.235 C ATOM 2 O UNK 1 3.921 1.593 2.918 0.00 0.00 -0.274 OA ATOM 3 N UNK 1 3.339 -0.670 2.800 0.00 0.00 -0.211 N ATOM 4 C UNK 1 4.737 -1.073 2.901 0.00 0.00 +0.124 C ATOM 5 C UNK 1 2.371 -1.700 2.759 0.00 0.00 +0.330 C ATOM 6 O UNK 1 2.622 -2.890 2.965 0.00 0.00 -0.250 OA ATOM 7 N UNK 1 1.080 -1.282 2.481 0.00 0.00 -0.178 N ATOM 8 H UNK 1 0.334 -1.968 2.528 0.00 0.00 +0.000 HD ATOM 9 C UNK 1 0.738 0.072 2.129 0.00 0.00 +0.208 C ATOM 10 C UNK 1 1.597 1.073 2.865 0.00 0.00 +0.119 C ENDROOT BRANCH 9 11 ATOM 11 C UNK 1 0.874 0.179 0.641 0.00 0.00 +0.385 C ATOM 12 O UNK 1 -0.209 0.380 0.024 0.00 0.00 -0.244 OA ATOM 13 O UNK 1 2.049 0.056 0.197 0.00 0.00 -0.244 OA ENDBRANCH 9 11 TORSDOF 1 ENDMDL MODEL 3141 REMARK Name = DCSD003477 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 1.009 -0.551 0.772 0.00 0.00 +0.252 C ATOM 2 O UNK 1 1.875 -0.802 1.608 0.00 0.00 -0.273 OA ATOM 3 N UNK 1 -0.348 -0.484 1.070 0.00 0.00 -0.126 N ATOM 4 H UNK 1 -0.610 -0.698 2.028 0.00 0.00 +0.000 HD ATOM 5 C UNK 1 -1.394 -0.206 0.188 0.00 0.00 +0.346 C ATOM 6 O UNK 1 -2.577 -0.349 0.501 0.00 0.00 -0.249 OA ATOM 7 N UNK 1 -1.001 0.230 -1.066 0.00 0.00 -0.176 N ATOM 8 H UNK 1 -1.706 0.321 -1.791 0.00 0.00 +0.000 HD ATOM 9 C UNK 1 0.370 0.560 -1.389 0.00 0.00 +0.208 C ATOM 10 C UNK 1 1.340 -0.379 -0.695 0.00 0.00 +0.120 C ENDROOT BRANCH 9 11 ATOM 11 C UNK 1 0.725 1.980 -0.988 0.00 0.00 +0.385 C ATOM 12 O UNK 1 1.062 2.732 -1.946 0.00 0.00 -0.244 OA ATOM 13 O UNK 1 0.640 2.229 0.246 0.00 0.00 -0.244 OA ENDBRANCH 9 11 TORSDOF 1 ENDMDL MODEL 3142 REMARK Name = DCSD003479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.911 -6.673 13.786 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.060 -5.956 12.753 0.00 0.00 +0.009 A ATOM 3 C LIG 1 2.003 -4.562 12.742 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.222 -3.903 11.793 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.498 -4.637 10.855 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.554 -6.031 10.865 0.00 0.00 +0.037 A ATOM 7 C LIG 1 1.335 -6.690 11.814 0.00 0.00 +0.001 A BRANCH 5 8 ATOM 8 O LIG 1 -0.264 -3.994 9.928 0.00 0.00 -0.471 OA BRANCH 8 9 ATOM 9 C LIG 1 -0.820 -2.735 10.304 0.00 0.00 +0.228 C BRANCH 9 10 ATOM 10 C LIG 1 -2.124 -2.529 9.579 0.00 0.00 -0.001 C ATOM 11 C LIG 1 -3.174 -3.574 9.866 0.00 0.00 +0.030 C ATOM 12 C LIG 1 -2.408 -1.507 8.747 0.00 0.00 -0.005 C BRANCH 12 13 ATOM 13 C LIG 1 -3.652 -1.262 8.052 0.00 0.00 -0.001 C ATOM 14 C LIG 1 -3.841 -0.213 7.241 0.00 0.00 +0.000 C ENDBRANCH 12 13 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 2.203 -7.007 15.155 0.00 0.00 +0.140 C ATOM 16 C LIG 1 1.083 -8.052 14.898 0.00 0.00 +0.018 C BRANCH 15 20 ATOM 17 C LIG 1 0.780 -3.417 17.116 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -0.037 -4.085 16.203 0.00 0.00 -0.000 A ATOM 19 C LIG 1 0.421 -5.241 15.572 0.00 0.00 -0.004 A ATOM 20 C LIG 1 1.697 -5.730 15.853 0.00 0.00 -0.010 A ATOM 21 C LIG 1 2.514 -5.063 16.765 0.00 0.00 -0.004 A ATOM 22 C LIG 1 2.056 -3.906 17.396 0.00 0.00 -0.000 A ENDBRANCH 15 20 BRANCH 15 23 ATOM 23 C LIG 1 3.196 -7.763 16.071 0.00 0.00 +0.323 C ATOM 24 O LIG 1 4.362 -8.005 15.781 0.00 0.00 -0.250 OA BRANCH 23 25 ATOM 25 O LIG 1 2.583 -8.151 17.232 0.00 0.00 -0.444 OA ATOM 26 C LIG 1 3.398 -8.890 18.147 0.00 0.00 +0.256 C ENDBRANCH 23 25 ENDBRANCH 15 23 ENDBRANCH 1 15 BRANCH 1 27 ATOM 27 O LIG 1 4.105 -5.907 13.980 0.00 0.00 -0.217 OA ATOM 28 H LIG 1 4.628 -6.385 14.640 0.00 0.00 +0.000 HD ENDBRANCH 1 27 TORSDOF 10 ENDMDL MODEL 3143 REMARK Name = DCSD003480 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.683 1.722 -0.599 0.00 0.00 +0.079 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -0.707 -1.754 -1.416 0.00 0.00 +0.187 C ATOM 3 N LIG 1 -1.371 -0.409 -1.764 0.00 0.00 -0.228 N ATOM 4 C LIG 1 -2.083 -0.057 -3.098 0.00 0.00 +0.422 C ATOM 5 O LIG 1 -2.563 1.057 -3.225 0.00 0.00 -0.223 OA ATOM 6 C LIG 1 -1.208 0.327 -0.734 0.00 0.00 +0.070 C ATOM 7 C LIG 1 -0.460 -0.432 0.325 0.00 0.00 +0.114 C ATOM 8 N LIG 1 -0.185 -1.782 -0.235 0.00 0.00 -0.222 NA BRANCH 4 9 ATOM 9 O LIG 1 -2.082 -1.073 -3.997 0.00 0.00 -0.440 OA BRANCH 9 10 ATOM 10 C LIG 1 -2.729 -0.788 -5.241 0.00 0.00 +0.138 C ATOM 11 C LIG 1 -4.194 -0.454 -4.963 0.00 0.00 +0.044 C ATOM 12 C LIG 1 -2.619 -2.036 -6.114 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -2.017 0.393 -5.900 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 4 9 ENDBRANCH 1 6 BRANCH 1 14 ATOM 14 CA LIG 1 -3.124 1.831 -0.070 0.00 0.00 +0.207 C BRANCH 14 15 ATOM 15 N LIG 1 -3.168 1.582 1.354 0.00 0.00 -0.159 N ATOM 16 H LIG 1 -2.660 2.212 1.966 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 -3.861 0.538 1.926 0.00 0.00 +0.421 C ATOM 18 O LIG 1 -4.519 -0.303 1.322 0.00 0.00 -0.225 OA BRANCH 17 19 ATOM 19 O LIG 1 -3.708 0.575 3.284 0.00 0.00 -0.441 OA BRANCH 19 20 ATOM 20 C LIG 1 -4.377 -0.458 4.016 0.00 0.00 +0.138 C ATOM 21 C LIG 1 -5.878 -0.347 3.752 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -4.075 -0.242 5.497 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -3.841 -1.811 3.549 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 14 15 BRANCH 14 24 ATOM 24 C LIG 1 -3.801 3.176 -0.390 0.00 0.00 +0.385 C ATOM 25 OXT LIG 1 -4.854 3.077 -1.086 0.00 0.00 -0.244 OA ATOM 26 O LIG 1 -3.245 4.210 0.072 0.00 0.00 -0.244 OA ENDBRANCH 14 24 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 3144 REMARK Name = DCSD003482 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.918 3.344 1.340 0.00 0.00 +0.161 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.264 2.127 1.368 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -0.410 3.340 1.218 0.00 0.00 +0.017 A ATOM 4 C LIG 1 0.307 4.508 0.959 0.00 0.00 +0.057 A ATOM 5 CL LIG 1 -0.492 6.026 0.765 0.00 0.00 -0.083 Cl ATOM 6 C LIG 1 1.697 4.464 0.850 0.00 0.00 +0.022 A ATOM 7 C LIG 1 2.370 3.252 1.000 0.00 0.00 +0.059 A ATOM 8 CL LIG 1 4.085 3.197 0.868 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 1.653 2.083 1.259 0.00 0.00 +0.011 A ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 O LIG 1 -2.402 2.112 0.815 0.00 0.00 -0.345 OA BRANCH 10 11 ATOM 11 C LIG 1 -2.460 2.131 -0.598 0.00 0.00 +0.170 C BRANCH 11 12 ATOM 12 C LIG 1 -2.988 0.778 -1.078 0.00 0.00 +0.020 C ATOM 13 C LIG 1 -4.376 0.476 -0.486 0.00 0.00 +0.062 C ATOM 14 BR LIG 1 -5.541 -0.307 -1.848 0.00 0.00 -0.042 Br ATOM 15 S LIG 1 -4.143 -0.755 0.838 0.00 0.00 -0.080 S ATOM 16 C LIG 1 -2.543 -1.141 0.312 0.00 0.00 +0.036 C ATOM 17 C LIG 1 -2.067 -0.327 -0.634 0.00 0.00 +0.006 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 1 18 ATOM 18 C LIG 1 -2.353 3.508 2.796 0.00 0.00 +0.142 C BRANCH 18 19 ATOM 19 N LIG 1 -3.724 4.032 2.837 0.00 0.00 -0.305 N ATOM 20 C LIG 1 -4.043 5.465 2.888 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -5.537 5.334 2.909 0.00 0.00 +0.119 C ATOM 22 N LIG 1 -5.952 4.109 2.876 0.00 0.00 -0.222 NA ATOM 23 C LIG 1 -4.808 3.352 2.833 0.00 0.00 +0.179 C ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 6 ENDMDL MODEL 3145 REMARK Name = DCSD003483 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.596 4.131 0.479 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -0.639 4.566 1.174 0.00 0.00 +0.176 C ATOM 3 O LIG 1 -0.987 5.744 1.113 0.00 0.00 -0.291 OA ATOM 4 C LIG 1 -1.481 3.529 1.885 0.00 0.00 +0.070 C ATOM 5 C LIG 1 -0.656 2.350 2.415 0.00 0.00 +0.026 C ATOM 6 C LIG 1 0.295 1.792 1.342 0.00 0.00 +0.161 C ATOM 7 C LIG 1 0.999 2.855 0.548 0.00 0.00 +0.186 C ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -0.450 0.938 0.357 0.00 0.00 +0.324 C ATOM 9 O LIG 1 -0.487 1.153 -0.847 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 -1.061 -0.089 1.014 0.00 0.00 -0.444 OA ATOM 11 C LIG 1 -1.812 -0.986 0.191 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 6 8 BRANCH 7 12 ATOM 12 O LIG 1 2.147 2.424 -0.092 0.00 0.00 -0.291 OA ATOM 13 H LIG 1 2.555 3.162 -0.553 0.00 0.00 +0.000 HD ENDBRANCH 7 12 BRANCH 5 14 ATOM 14 C LIG 1 0.119 2.757 3.676 0.00 0.00 +0.001 C BRANCH 14 15 ATOM 15 C LIG 1 0.566 1.531 4.462 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 1.312 1.941 5.732 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 1.795 0.719 6.512 0.00 0.00 +0.000 C ATOM 18 C LIG 1 2.566 1.123 7.759 0.00 0.00 +0.000 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 7 ENDMDL MODEL 3146 REMARK Name = DCSD003484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.311 -5.219 1.230 0.00 0.00 +0.177 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.044 -3.892 0.609 0.00 0.00 +0.246 C ATOM 3 O LIG 1 0.064 -2.850 1.258 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.474 -3.944 -0.706 0.00 0.00 -0.272 N ATOM 5 C LIG 1 -0.933 -2.761 -1.424 0.00 0.00 +0.155 C ATOM 6 C LIG 1 -1.630 -3.310 -2.663 0.00 0.00 +0.031 C ATOM 7 C LIG 1 -0.908 -4.629 -2.922 0.00 0.00 +0.024 C ATOM 8 C LIG 1 -0.620 -5.146 -1.521 0.00 0.00 +0.094 C BRANCH 5 9 ATOM 9 C LIG 1 0.215 -1.874 -1.869 0.00 0.00 +0.279 C ATOM 10 O LIG 1 1.380 -2.112 -1.563 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -0.180 -0.791 -2.619 0.00 0.00 -0.086 N ATOM 12 H LIG 1 0.478 -0.111 -2.986 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -1.168 -0.667 -2.812 0.00 0.00 +0.000 HD ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 N LIG 1 -0.090 -5.082 2.600 0.00 0.00 -0.196 N ATOM 15 H LIG 1 0.016 -4.170 3.046 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -0.616 -6.123 3.353 0.00 0.00 +0.262 C ATOM 17 O LIG 1 -0.805 -7.270 2.964 0.00 0.00 -0.272 OA BRANCH 16 18 ATOM 18 C LIG 1 -0.964 -5.754 4.762 0.00 0.00 +0.183 C ATOM 19 N LIG 1 -1.591 -6.909 5.351 0.00 0.00 -0.180 N ATOM 20 H LIG 1 -2.603 -6.986 5.296 0.00 0.00 +0.000 HD ATOM 21 C LIG 1 -0.893 -7.920 5.989 0.00 0.00 +0.329 C ATOM 22 O LIG 1 -1.471 -8.932 6.394 0.00 0.00 -0.250 OA ATOM 23 N LIG 1 0.493 -7.689 6.142 0.00 0.00 -0.211 N ATOM 24 C LIG 1 1.305 -8.795 6.635 0.00 0.00 +0.124 C ATOM 25 C LIG 1 1.144 -6.457 5.941 0.00 0.00 +0.235 C ATOM 26 O LIG 1 2.347 -6.262 6.122 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 0.238 -5.307 5.559 0.00 0.00 +0.117 C ENDBRANCH 16 18 ENDBRANCH 1 14 BRANCH 1 28 ATOM 28 C LIG 1 1.792 -5.499 1.070 0.00 0.00 +0.079 C BRANCH 28 31 ATOM 29 C LIG 1 2.499 -8.845 2.049 0.00 0.00 +0.199 C ATOM 30 N LIG 1 2.364 -7.519 2.370 0.00 0.00 -0.227 NA ATOM 31 C LIG 1 2.050 -6.959 1.252 0.00 0.00 +0.082 C ATOM 32 C LIG 1 1.967 -7.934 0.127 0.00 0.00 +0.115 C ATOM 33 N LIG 1 2.299 -9.194 0.816 0.00 0.00 -0.221 NA ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 6 ENDMDL MODEL 3147 REMARK Name = DCSD003485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.043 -4.184 -0.494 0.00 0.00 +0.235 A ATOM 2 N LIG 1 -6.694 -5.210 -1.081 0.00 0.00 -0.176 NA ATOM 3 C LIG 1 -7.109 -4.975 -2.340 0.00 0.00 +0.260 A ATOM 4 N LIG 1 -6.939 -3.842 -3.049 0.00 0.00 -0.196 NA ATOM 5 C LIG 1 -6.281 -2.858 -2.402 0.00 0.00 +0.140 A ATOM 6 C LIG 1 -5.805 -2.974 -1.112 0.00 0.00 +0.092 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -6.062 -1.651 -3.061 0.00 0.00 -0.289 N ATOM 8 C LIG 1 -5.908 -1.604 -4.515 0.00 0.00 +0.114 C ATOM 9 C LIG 1 -5.048 -0.408 -4.936 0.00 0.00 +0.112 C ATOM 10 N LIG 1 -5.606 0.843 -4.423 0.00 0.00 -0.304 N ATOM 11 C LIG 1 -6.403 0.788 -3.197 0.00 0.00 +0.112 C ATOM 12 C LIG 1 -5.977 -0.393 -2.321 0.00 0.00 +0.114 C BRANCH 10 13 ATOM 13 C LIG 1 -5.385 2.050 -5.081 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -4.210 2.242 -5.808 0.00 0.00 +0.015 A ATOM 15 C LIG 1 -3.987 3.451 -6.468 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -4.941 4.467 -6.401 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.115 4.275 -5.674 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -6.338 3.066 -5.014 0.00 0.00 +0.015 A ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 3 19 ATOM 19 N LIG 1 -7.794 -6.027 -2.986 0.00 0.00 -0.086 N ATOM 20 H LIG 1 -7.983 -6.867 -2.479 0.00 0.00 +0.000 HD ATOM 21 H LIG 1 -8.161 -5.878 -3.903 0.00 0.00 +0.000 HD ENDBRANCH 3 19 BRANCH 1 22 ATOM 22 O LIG 1 -5.598 -4.380 0.802 0.00 0.00 -0.436 OA BRANCH 22 26 ATOM 23 C LIG 1 -6.362 -8.054 2.575 0.00 0.00 -0.021 A ATOM 24 C LIG 1 -7.282 -7.014 2.701 0.00 0.00 -0.001 A ATOM 25 C LIG 1 -7.026 -5.779 2.106 0.00 0.00 +0.037 A ATOM 26 C LIG 1 -5.849 -5.585 1.383 0.00 0.00 +0.147 A ATOM 27 C LIG 1 -4.928 -6.625 1.256 0.00 0.00 +0.037 A ATOM 28 C LIG 1 -5.185 -7.860 1.852 0.00 0.00 -0.001 A BRANCH 23 29 ATOM 29 C LIG 1 -6.641 -9.395 3.222 0.00 0.00 +0.041 C BRANCH 29 30 ATOM 30 C LIG 1 -7.416 -10.445 2.356 0.00 0.00 +0.112 C ATOM 31 C LIG 1 -6.548 -10.883 1.153 0.00 0.00 +0.016 C BRANCH 30 35 ATOM 32 C LIG 1 -11.295 -8.878 1.236 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -10.366 -9.211 0.251 0.00 0.00 -0.000 A ATOM 34 C LIG 1 -9.117 -9.716 0.611 0.00 0.00 -0.004 A ATOM 35 C LIG 1 -8.796 -9.888 1.958 0.00 0.00 -0.013 A ATOM 36 C LIG 1 -9.725 -9.555 2.944 0.00 0.00 -0.004 A ATOM 37 C LIG 1 -10.974 -9.050 2.583 0.00 0.00 -0.000 A ENDBRANCH 30 35 BRANCH 30 38 ATOM 38 C LIG 1 -7.624 -11.758 3.153 0.00 0.00 +0.320 C ATOM 39 O LIG 1 -8.571 -12.519 2.985 0.00 0.00 -0.250 OA BRANCH 38 40 ATOM 40 O LIG 1 -6.585 -11.989 4.008 0.00 0.00 -0.444 OA ATOM 41 C LIG 1 -6.643 -13.217 4.742 0.00 0.00 +0.256 C ENDBRANCH 38 40 ENDBRANCH 30 38 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 10 ENDMDL MODEL 3148 REMARK Name = DCSD003486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.856 0.550 0.665 0.00 0.00 +0.535 C ATOM 2 N LIG 1 3.096 0.259 -0.673 0.00 0.00 +0.135 N ATOM 3 H LIG 1 2.429 -0.278 -1.224 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 3.945 0.574 -1.137 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 N LIG 1 3.796 1.286 1.379 0.00 0.00 +0.135 N ATOM 6 H LIG 1 4.655 1.620 0.950 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 3.646 1.516 2.358 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 1.677 0.097 1.260 0.00 0.00 -0.085 N ATOM 9 H LIG 1 1.518 0.318 2.240 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 0.678 -0.678 0.524 0.00 0.00 +0.239 C BRANCH 10 11 ATOM 11 C LIG 1 -0.512 -1.050 1.393 0.00 0.00 +0.402 C BRANCH 11 12 ATOM 12 N LIG 1 -1.482 -1.829 0.672 0.00 0.00 -0.213 NA ATOM 13 H LIG 1 -1.059 -2.703 0.341 0.00 0.00 -0.113 HD ATOM 14 C LIG 1 -2.635 -2.164 1.509 0.00 0.00 -0.046 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 3149 REMARK Name = DCSD003487 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.633 -0.764 2.406 0.00 0.00 -0.035 C ATOM 2 C LIG 1 0.572 0.006 1.982 0.00 0.00 +0.025 C ATOM 3 C LIG 1 0.718 0.081 0.453 0.00 0.00 +0.005 C ATOM 4 C LIG 1 1.927 0.961 0.057 0.00 0.00 +0.004 C ATOM 5 C LIG 1 2.054 1.220 -1.459 0.00 0.00 +0.037 C ATOM 6 C LIG 1 2.563 -0.027 -2.203 0.00 0.00 +0.004 C ATOM 7 C LIG 1 3.070 2.386 -1.508 0.00 0.00 +0.169 C ATOM 8 C LIG 1 2.739 3.261 -0.297 0.00 0.00 +0.044 C ATOM 9 C LIG 1 0.698 1.677 -2.048 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -0.451 0.730 -1.708 0.00 0.00 +0.000 C ATOM 11 C LIG 1 1.954 2.372 0.673 0.00 0.00 +0.004 C ATOM 12 C LIG 1 -0.616 0.524 -0.188 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -1.823 -0.434 0.194 0.00 0.00 +0.015 C ATOM 14 C LIG 1 -3.117 0.417 0.087 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -1.929 -1.663 -0.753 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -3.014 -2.676 -0.351 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -2.900 -3.122 1.107 0.00 0.00 +0.173 C ATOM 18 C LIG 1 -2.784 -1.941 2.072 0.00 0.00 +0.065 C ATOM 19 C LIG 1 -1.695 -0.993 1.616 0.00 0.00 -0.045 C ENDROOT BRANCH 7 20 ATOM 20 O LIG 1 2.903 3.192 -2.672 0.00 0.00 -0.452 OA BRANCH 20 21 ATOM 21 C LIG 1 4.013 3.875 -3.083 0.00 0.00 +0.317 C ATOM 22 O LIG 1 5.113 3.853 -2.548 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 3.691 4.673 -4.309 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 7 20 BRANCH 17 24 ATOM 24 O LIG 1 -1.753 -3.957 1.268 0.00 0.00 -0.452 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.961 -5.290 1.062 0.00 0.00 +0.317 C ATOM 26 O LIG 1 -3.022 -5.819 0.758 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 -0.678 -6.037 1.265 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 17 24 TORSDOF 4 ENDMDL MODEL 3150 REMARK Name = DCSD003489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.145 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.141 A ATOM 4 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.214 A ATOM 5 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.042 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.009 A ATOM 7 C LIG 1 2.899 -0.246 3.626 0.00 0.00 +0.033 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.911 -2.138 4.693 0.00 0.00 +0.119 C ATOM 9 N LIG 1 1.059 -2.644 5.727 0.00 0.00 -0.189 NA ENDBRANCH 1 8 BRANCH 4 10 ATOM 10 O LIG 1 -0.058 0.104 -0.244 0.00 0.00 -0.285 OA ATOM 11 H LIG 1 0.643 0.717 -0.525 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 3151 REMARK Name = DCSD003490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.020 1.498 -2.970 0.00 0.00 +0.025 C ATOM 2 C LIG 1 0.092 2.727 -2.870 0.00 0.00 +0.099 C ATOM 3 C LIG 1 -0.079 3.171 -1.412 0.00 0.00 +0.022 C ATOM 4 C LIG 1 -0.533 2.028 -0.503 0.00 0.00 +0.002 C ATOM 5 C LIG 1 0.394 0.821 -0.610 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.558 0.354 -2.054 0.00 0.00 +0.002 C ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.200 2.500 -3.480 0.00 0.00 -0.171 N ATOM 8 H LIG 1 -1.579 1.560 -3.461 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -1.943 3.490 -4.085 0.00 0.00 +0.421 C ATOM 10 O LIG 1 -1.621 4.669 -4.186 0.00 0.00 -0.225 OA BRANCH 9 11 ATOM 11 O LIG 1 -3.110 2.961 -4.562 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 -3.989 3.881 -5.221 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -4.389 4.969 -4.225 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -5.215 3.095 -5.680 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -3.255 4.481 -6.419 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 1 16 ATOM 16 C LIG 1 1.183 1.007 -4.410 0.00 0.00 +0.028 C BRANCH 16 18 ATOM 17 C LIG 1 1.074 2.544 -6.380 0.00 0.00 -0.005 C ATOM 18 C LIG 1 1.710 2.093 -5.293 0.00 0.00 -0.026 C ENDBRANCH 16 18 ENDBRANCH 1 16 TORSDOF 5 ENDMDL MODEL 3152 REMARK Name = DCSD003491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.298 1.528 -0.600 0.00 0.00 +0.181 A ATOM 2 N LIG 1 -0.005 1.605 -0.134 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 0.559 0.550 0.368 0.00 0.00 +0.141 A ATOM 4 N LIG 1 -0.205 -0.821 0.439 0.00 0.00 -0.280 N ATOM 5 C LIG 1 0.442 -2.028 0.953 0.00 0.00 +0.110 C ATOM 6 C LIG 1 1.574 -2.453 0.026 0.00 0.00 +0.025 C ATOM 7 C LIG 1 2.900 -1.734 0.286 0.00 0.00 +0.004 C ATOM 8 C LIG 1 2.908 -0.236 -0.025 0.00 0.00 +0.028 C ATOM 9 C LIG 1 -1.651 -0.839 -0.124 0.00 0.00 +0.302 A ATOM 10 O LIG 1 -2.274 -1.885 -0.107 0.00 0.00 -0.263 OA ATOM 11 C LIG 1 1.987 0.581 0.882 0.00 0.00 +0.135 C ATOM 12 C LIG 1 -2.122 0.462 -0.637 0.00 0.00 +0.273 A ENDROOT BRANCH 1 15 ATOM 13 N LIG 1 -0.841 3.603 -1.665 0.00 0.00 -0.195 N ATOM 14 H LIG 1 0.119 3.271 -1.649 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -1.827 2.799 -1.129 0.00 0.00 +0.286 C ATOM 16 O LIG 1 -3.026 3.050 -1.070 0.00 0.00 -0.267 OA BRANCH 13 17 ATOM 17 C LIG 1 -1.116 4.897 -2.246 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 18 C LIG 1 -2.174 6.371 -0.513 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -1.036 5.998 -1.229 0.00 0.00 -0.000 A ATOM 20 C LIG 1 0.176 6.650 -1.001 0.00 0.00 -0.000 A ATOM 21 C LIG 1 0.251 7.674 -0.057 0.00 0.00 +0.029 A ATOM 22 C LIG 1 -0.887 8.046 0.659 0.00 0.00 +0.140 A ATOM 23 F LIG 1 -0.816 9.031 1.564 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -2.099 7.395 0.431 0.00 0.00 +0.029 A ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 1 15 BRANCH 11 25 ATOM 25 N LIG 1 2.419 1.956 0.941 0.00 0.00 -0.239 N ATOM 26 C LIG 1 3.110 2.478 -0.239 0.00 0.00 +0.119 C ATOM 27 C LIG 1 2.188 2.757 2.076 0.00 0.00 +0.405 C ATOM 28 O LIG 1 1.615 2.380 3.097 0.00 0.00 -0.226 OA BRANCH 27 29 ATOM 29 O LIG 1 2.678 4.027 1.922 0.00 0.00 -0.442 OA BRANCH 29 30 ATOM 30 C LIG 1 2.488 4.916 3.028 0.00 0.00 +0.138 C ATOM 31 C LIG 1 0.988 5.069 3.278 0.00 0.00 +0.044 C ATOM 32 C LIG 1 3.109 6.259 2.651 0.00 0.00 +0.044 C ATOM 33 C LIG 1 3.187 4.326 4.252 0.00 0.00 +0.044 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 11 25 BRANCH 12 34 ATOM 34 O LIG 1 -3.405 0.514 -1.137 0.00 0.00 -0.280 OA ATOM 35 H LIG 1 -3.603 1.406 -1.443 0.00 0.00 +0.000 HD ENDBRANCH 12 34 TORSDOF 7 ENDMDL MODEL 3153 REMARK Name = DCSD003493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.006 A ATOM 4 C LIG 1 4.002 -2.296 2.748 0.00 0.00 +0.032 C ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.069 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.016 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 1.739 -1.090 4.072 0.00 0.00 -0.179 N ATOM 9 H LIG 1 2.523 -1.539 4.556 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 0.737 -0.563 4.896 0.00 0.00 +0.246 C ATOM 11 O LIG 1 -0.290 0.011 4.549 0.00 0.00 -0.273 OA ATOM 12 C LIG 1 1.046 -0.780 6.356 0.00 0.00 +0.097 C ENDBRANCH 5 8 TORSDOF 1 ENDMDL MODEL 3154 REMARK Name = DCSD003494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.019 1.179 1.032 0.00 0.00 -0.238 N ATOM 2 C LIG 1 0.278 1.487 -0.269 0.00 0.00 +0.242 A ATOM 3 N LIG 1 0.545 0.542 -1.237 0.00 0.00 -0.211 NA ATOM 4 C LIG 1 0.527 -0.704 -0.950 0.00 0.00 +0.108 A ATOM 5 C LIG 1 0.220 -1.145 0.417 0.00 0.00 +0.155 A ATOM 6 N LIG 1 0.248 -2.433 0.512 0.00 0.00 -0.237 NA ATOM 7 C LIG 1 0.569 -2.853 -0.766 0.00 0.00 +0.101 C ATOM 8 C LIG 1 0.756 -1.919 -1.710 0.00 0.00 +0.042 C ATOM 9 C LIG 1 -0.075 -0.193 1.498 0.00 0.00 +0.284 A ATOM 10 O LIG 1 -0.331 -0.544 2.633 0.00 0.00 -0.265 OA ENDROOT BRANCH 2 11 ATOM 11 N LIG 1 0.323 2.763 -0.668 0.00 0.00 -0.088 N ATOM 12 H LIG 1 0.136 3.505 -0.009 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.542 2.983 -1.629 0.00 0.00 +0.000 HD ENDBRANCH 2 11 BRANCH 1 14 ATOM 14 C LIG 1 -0.295 2.254 2.008 0.00 0.00 +0.261 C BRANCH 14 15 ATOM 15 O LIG 1 -1.425 3.078 1.734 0.00 0.00 -0.327 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.626 2.319 1.678 0.00 0.00 +0.171 C BRANCH 16 20 ATOM 17 C LIG 1 -5.908 4.955 0.846 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -5.211 4.356 -0.204 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -4.144 3.499 0.067 0.00 0.00 -0.002 A ATOM 20 C LIG 1 -3.774 3.241 1.387 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -4.471 3.840 2.436 0.00 0.00 -0.002 A ATOM 22 C LIG 1 -5.538 4.697 2.166 0.00 0.00 -0.000 A ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 5 ENDMDL MODEL 3155 REMARK Name = DCSD003495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.086 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.301 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.127 A ATOM 5 CL LIG 1 -0.594 0.239 2.743 0.00 0.00 -0.076 Cl ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.012 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 1.793 -1.117 4.099 0.00 0.00 +0.082 N ATOM 9 O LIG 1 1.259 -2.094 4.674 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 2.321 -0.173 4.732 0.00 0.00 -0.576 OA ENDBRANCH 3 8 BRANCH 1 11 ATOM 11 C LIG 1 4.023 -2.221 -0.083 0.00 0.00 +0.101 C ATOM 12 N LIG 1 4.919 -2.701 -0.645 0.00 0.00 -0.191 NA ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 3156 REMARK Name = DCSD003496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.011 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.124 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.294 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.075 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.978 -2.284 2.721 0.00 0.00 +0.271 C ATOM 8 O LIG 1 3.768 -3.264 3.455 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 5.254 -1.748 2.521 0.00 0.00 -0.199 N ATOM 10 H LIG 1 5.377 -0.987 1.861 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 6.446 -2.278 3.143 0.00 0.00 +0.151 C BRANCH 11 12 ATOM 12 C LIG 1 6.674 -1.589 4.476 0.00 0.00 +0.205 C BRANCH 12 13 ATOM 13 O LIG 1 6.866 -0.197 4.261 0.00 0.00 -0.218 OA ATOM 14 H LIG 1 7.008 0.204 5.134 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 4 15 ATOM 15 N LIG 1 1.732 -1.087 4.097 0.00 0.00 +0.081 N ATOM 16 O LIG 1 2.233 -0.130 4.732 0.00 0.00 +0.042 OA ATOM 17 O LIG 1 1.173 -2.051 4.670 0.00 0.00 -0.576 OA ENDBRANCH 4 15 TORSDOF 5 ENDMDL MODEL 3157 REMARK Name = DCSD003497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.330 4.305 -1.587 0.00 0.00 -0.465 OA ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -0.433 7.151 1.353 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -0.729 5.809 1.588 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -0.474 4.855 0.603 0.00 0.00 +0.092 A ATOM 5 CL LIG 1 -0.853 3.202 0.924 0.00 0.00 -0.079 Cl ATOM 6 C LIG 1 0.078 5.244 -0.618 0.00 0.00 +0.160 A ATOM 7 C LIG 1 0.374 6.587 -0.853 0.00 0.00 +0.092 A ATOM 8 CL LIG 1 1.056 7.101 -2.353 0.00 0.00 -0.079 Cl ATOM 9 C LIG 1 0.118 7.540 0.132 0.00 0.00 +0.015 A ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 C LIG 1 1.608 3.693 -1.571 0.00 0.00 +0.273 C ATOM 11 C LIG 1 2.322 3.917 -2.890 0.00 0.00 +0.061 C BRANCH 10 12 ATOM 12 C LIG 1 1.381 2.239 -1.316 0.00 0.00 +0.373 C ATOM 13 N LIG 1 1.836 1.643 -0.179 0.00 0.00 -0.028 N ATOM 14 H LIG 1 2.346 2.096 0.570 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 1.452 0.264 -0.159 0.00 0.00 +0.308 C ATOM 16 C LIG 1 0.729 0.135 -1.509 0.00 0.00 +0.318 C ATOM 17 N LIG 1 0.717 1.484 -2.154 0.00 0.00 -0.058 NA ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 3158 REMARK Name = DCSD003498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.177 -0.366 3.617 0.00 0.00 -0.000 A ATOM 2 C LIG 1 5.034 0.191 4.191 0.00 0.00 -0.003 A ATOM 3 C LIG 1 3.775 -0.109 3.670 0.00 0.00 -0.009 A ATOM 4 C LIG 1 2.568 0.502 4.304 0.00 0.00 +0.032 C ATOM 5 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.044 A ATOM 6 C LIG 1 4.802 -1.522 2.001 0.00 0.00 +0.014 A ATOM 7 C LIG 1 6.061 -1.222 2.522 0.00 0.00 +0.001 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.305 N ATOM 9 C LIG 1 1.949 -2.671 2.016 0.00 0.00 +0.110 C ATOM 10 C LIG 1 0.429 -2.737 1.875 0.00 0.00 +0.110 C ATOM 11 N LIG 1 -0.035 -1.963 0.725 0.00 0.00 -0.214 NA ATOM 12 H LIG 1 -1.052 -2.023 0.668 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 0.358 -0.562 0.869 0.00 0.00 +0.110 C ATOM 14 C LIG 1 1.876 -0.417 0.971 0.00 0.00 +0.110 C ENDBRANCH 5 8 TORSDOF 1 ENDMDL MODEL 3159 REMARK Name = DCSD003500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.307 1.360 -0.839 0.00 0.00 -0.029 C ATOM 2 C LIG 1 1.128 0.150 -1.168 0.00 0.00 +0.044 C ATOM 3 C LIG 1 0.428 -1.198 -0.996 0.00 0.00 +0.093 C ATOM 4 N LIG 1 0.184 -1.570 0.393 0.00 0.00 -0.217 NA ATOM 5 H LIG 1 -0.020 -2.570 0.419 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -0.950 -0.864 0.980 0.00 0.00 +0.093 C ATOM 7 C LIG 1 -0.647 0.579 1.380 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -0.451 1.543 0.250 0.00 0.00 -0.029 C ENDROOT TORSDOF 0 ENDMDL MODEL 3160 REMARK Name = DCSD003501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.018 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.108 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.118 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.134 A ATOM 6 CL LIG 1 0.944 -2.267 4.953 0.00 0.00 -0.062 Cl ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.008 A ATOM 8 C LIG 1 2.898 -0.243 3.624 0.00 0.00 +0.034 C ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 -0.067 0.123 -0.288 0.00 0.00 -0.126 N ATOM 10 H LIG 1 -0.934 -0.110 -0.736 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 0.546 0.810 -0.685 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 3161 REMARK Name = DCSD003503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.533 0.706 -1.475 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -0.858 1.185 -2.598 0.00 0.00 +0.141 A ATOM 3 C LIG 1 0.534 1.158 -2.638 0.00 0.00 +0.074 A ATOM 4 C LIG 1 1.254 0.653 -1.556 0.00 0.00 +0.144 A ATOM 5 C LIG 1 0.577 0.172 -0.429 0.00 0.00 +0.070 A ATOM 6 C LIG 1 1.354 -0.361 0.712 0.00 0.00 +0.201 C ATOM 7 O LIG 1 2.579 -0.404 0.717 0.00 0.00 -0.286 OA ATOM 8 C LIG 1 0.613 -0.861 1.890 0.00 0.00 +0.075 C ATOM 9 C LIG 1 -0.723 -0.834 1.926 0.00 0.00 +0.124 C ATOM 10 C LIG 1 -1.585 -0.313 0.816 0.00 0.00 +0.091 C ATOM 11 C LIG 1 -0.823 0.195 -0.379 0.00 0.00 -0.006 A ENDROOT BRANCH 2 12 ATOM 12 O LIG 1 -1.560 1.678 -3.655 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 -0.807 2.151 -4.771 0.00 0.00 +0.253 C ENDBRANCH 2 12 BRANCH 4 14 ATOM 14 O LIG 1 2.614 0.654 -1.655 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 3.296 1.814 -1.185 0.00 0.00 +0.253 C ENDBRANCH 4 14 BRANCH 9 16 ATOM 16 O LIG 1 -1.390 -1.305 3.041 0.00 0.00 -0.475 OA ATOM 17 C LIG 1 -1.687 -2.676 2.951 0.00 0.00 +0.252 C ENDBRANCH 9 16 TORSDOF 3 ENDMDL MODEL 3162 REMARK Name = DCSD003504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.010 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.007 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.008 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.022 A ATOM 6 C LIG 1 -0.301 0.173 -0.210 0.00 0.00 +0.031 C ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.008 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 4.075 -2.244 -0.111 0.00 0.00 +0.098 C ATOM 9 C LIG 1 4.202 -3.761 0.229 0.00 0.00 +0.020 C ATOM 10 C LIG 1 4.014 -2.167 -1.673 0.00 0.00 +0.020 C BRANCH 8 11 ATOM 11 C LIG 1 5.372 -1.588 0.269 0.00 0.00 +0.075 C ATOM 12 N LIG 1 6.359 -1.063 0.581 0.00 0.00 -0.196 NA ENDBRANCH 8 11 ENDBRANCH 1 8 BRANCH 3 13 ATOM 13 C LIG 1 1.754 -1.101 4.166 0.00 0.00 +0.098 C ATOM 14 C LIG 1 2.988 -0.366 4.774 0.00 0.00 +0.020 C ATOM 15 C LIG 1 0.501 -0.423 4.813 0.00 0.00 +0.020 C BRANCH 13 16 ATOM 16 C LIG 1 1.764 -2.507 4.696 0.00 0.00 +0.075 C ATOM 17 N LIG 1 1.772 -3.603 5.078 0.00 0.00 -0.196 NA ENDBRANCH 13 16 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 3163 REMARK Name = DCSD003505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.920 -0.737 0.523 0.00 0.00 +0.000 N ATOM 2 C LIG 1 3.097 -1.444 0.003 0.00 0.00 +0.000 C ATOM 3 C LIG 1 3.427 -0.967 -1.413 0.00 0.00 +0.000 C ATOM 4 N LIG 1 2.257 -1.080 -2.293 0.00 0.00 +0.000 NA ATOM 5 C LIG 1 1.159 -0.257 -1.770 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.754 -0.709 -0.365 0.00 0.00 +0.000 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 0.902 0.471 3.807 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.091 0.415 2.430 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.000 A ATOM 10 N LIG 1 2.196 -1.724 2.657 0.00 0.00 +0.000 NA ATOM 11 C LIG 1 1.995 -1.633 3.991 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.360 -0.568 4.609 0.00 0.00 +0.000 A ENDBRANCH 1 9 BRANCH 4 13 ATOM 13 C LIG 1 2.599 -0.674 -3.656 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 3.341 -1.850 -4.268 0.00 0.00 +0.000 C ATOM 15 O LIG 1 4.515 -1.598 -4.661 0.00 0.00 -0.500 OA ATOM 16 O LIG 1 2.688 -2.930 -4.319 0.00 0.00 -0.500 OA ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 3 ENDMDL MODEL 3164 REMARK Name = DCSD003506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.298 1.528 -0.600 0.00 0.00 +0.181 A ATOM 2 N LIG 1 -0.005 1.605 -0.134 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 0.559 0.550 0.368 0.00 0.00 +0.141 A ATOM 4 N LIG 1 -0.205 -0.821 0.439 0.00 0.00 -0.280 N ATOM 5 C LIG 1 0.442 -2.028 0.953 0.00 0.00 +0.110 C ATOM 6 C LIG 1 1.574 -2.453 0.026 0.00 0.00 +0.025 C ATOM 7 C LIG 1 2.900 -1.734 0.286 0.00 0.00 +0.004 C ATOM 8 C LIG 1 2.908 -0.236 -0.025 0.00 0.00 +0.028 C ATOM 9 C LIG 1 -1.651 -0.839 -0.124 0.00 0.00 +0.302 A ATOM 10 O LIG 1 -2.274 -1.885 -0.107 0.00 0.00 -0.263 OA ATOM 11 C LIG 1 1.987 0.581 0.882 0.00 0.00 +0.133 C ATOM 12 C LIG 1 -2.122 0.462 -0.637 0.00 0.00 +0.273 A ENDROOT BRANCH 1 15 ATOM 13 N LIG 1 -0.841 3.603 -1.665 0.00 0.00 -0.195 N ATOM 14 H LIG 1 0.119 3.271 -1.649 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -1.827 2.799 -1.129 0.00 0.00 +0.286 C ATOM 16 O LIG 1 -3.026 3.050 -1.070 0.00 0.00 -0.267 OA BRANCH 13 17 ATOM 17 C LIG 1 -1.116 4.897 -2.246 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 18 C LIG 1 -0.980 6.650 -0.456 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -0.384 5.999 -1.536 0.00 0.00 -0.000 A ATOM 20 C LIG 1 0.892 6.372 -1.958 0.00 0.00 -0.000 A ATOM 21 C LIG 1 1.572 7.397 -1.299 0.00 0.00 +0.029 A ATOM 22 C LIG 1 0.976 8.048 -0.219 0.00 0.00 +0.140 A ATOM 23 F LIG 1 1.628 9.033 0.412 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -0.300 7.674 0.203 0.00 0.00 +0.029 A ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 1 15 BRANCH 11 25 ATOM 25 N LIG 1 2.419 1.956 0.941 0.00 0.00 -0.265 N ATOM 26 C LIG 1 3.092 2.478 -0.253 0.00 0.00 +0.116 C ATOM 27 C LIG 1 2.170 2.716 2.087 0.00 0.00 +0.303 C ATOM 28 O LIG 1 1.600 2.351 3.109 0.00 0.00 -0.265 OA BRANCH 27 29 ATOM 29 C LIG 1 2.666 4.125 2.091 0.00 0.00 +0.303 C ATOM 30 O LIG 1 1.877 4.965 1.675 0.00 0.00 -0.265 OA ATOM 31 N LIG 1 3.966 4.327 2.542 0.00 0.00 -0.269 N ATOM 32 C LIG 1 4.847 3.274 3.039 0.00 0.00 +0.115 C ATOM 33 C LIG 1 4.519 5.673 2.548 0.00 0.00 +0.115 C ENDBRANCH 27 29 ENDBRANCH 11 25 BRANCH 12 34 ATOM 34 O LIG 1 -3.405 0.514 -1.137 0.00 0.00 -0.280 OA ATOM 35 H LIG 1 -3.603 1.406 -1.443 0.00 0.00 +0.000 HD ENDBRANCH 12 34 TORSDOF 6 ENDMDL MODEL 3165 REMARK Name = DCSD003507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.371 0.986 -1.345 0.00 0.00 +0.169 C ATOM 2 N LIG 1 -0.526 1.553 -0.390 0.00 0.00 -0.224 NA ATOM 3 C LIG 1 0.201 0.747 0.291 0.00 0.00 +0.120 A ATOM 4 C LIG 1 1.181 0.964 1.351 0.00 0.00 +0.098 A ATOM 5 N LIG 1 1.691 -0.159 1.772 0.00 0.00 -0.172 NA ATOM 6 N LIG 1 1.000 -1.188 0.930 0.00 0.00 -0.243 N ATOM 7 C LIG 1 1.390 -2.572 1.197 0.00 0.00 +0.154 C ATOM 8 C LIG 1 0.162 -0.678 0.098 0.00 0.00 +0.154 A ATOM 9 C LIG 1 -0.748 -1.224 -0.923 0.00 0.00 +0.299 C ATOM 10 O LIG 1 -0.788 -2.432 -1.095 0.00 0.00 -0.263 OA ATOM 11 N LIG 1 -1.496 -0.291 -1.613 0.00 0.00 -0.187 NA ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -3.313 4.081 -2.160 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -2.547 3.144 -1.467 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -2.173 1.952 -2.088 0.00 0.00 +0.070 A ATOM 15 C LIG 1 -2.565 1.698 -3.402 0.00 0.00 +0.141 A ATOM 16 C LIG 1 -3.331 2.635 -4.095 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -3.705 3.827 -3.474 0.00 0.00 +0.003 A BRANCH 15 18 ATOM 18 O LIG 1 -2.208 0.540 -4.027 0.00 0.00 -0.475 OA BRANCH 18 19 ATOM 19 C LIG 1 -1.425 0.659 -5.213 0.00 0.00 +0.205 C BRANCH 19 20 ATOM 20 C LIG 1 -0.551 -0.578 -5.351 0.00 0.00 +0.047 C ATOM 21 C LIG 1 0.325 -0.515 -6.589 0.00 0.00 +0.004 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 1.507 2.325 1.840 0.00 0.00 +0.049 C BRANCH 22 23 ATOM 23 C LIG 1 2.664 2.937 1.052 0.00 0.00 +0.006 C ATOM 24 C LIG 1 3.055 4.316 1.563 0.00 0.00 +0.000 C ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 6 ENDMDL MODEL 3166 REMARK Name = DCSD003509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.361 -0.906 -4.514 0.00 0.00 +0.236 C ATOM 2 O LIG 1 2.479 -0.060 -3.760 0.00 0.00 -0.470 OA ATOM 3 C LIG 1 2.301 -0.458 -2.463 0.00 0.00 +0.148 A ATOM 4 C LIG 1 3.206 -1.264 -1.767 0.00 0.00 +0.111 A ATOM 5 C LIG 1 4.449 -1.694 -2.437 0.00 0.00 +0.223 C ATOM 6 O LIG 1 5.236 -2.475 -1.915 0.00 0.00 -0.287 OA ATOM 7 C LIG 1 2.951 -1.633 -0.444 0.00 0.00 +0.205 A ATOM 8 C LIG 1 1.792 -1.179 0.188 0.00 0.00 +0.084 A ATOM 9 C LIG 1 0.897 -0.357 -0.497 0.00 0.00 +0.202 A ATOM 10 C LIG 1 1.153 0.007 -1.819 0.00 0.00 +0.079 A ATOM 11 C LIG 1 4.702 -1.086 -3.799 0.00 0.00 +0.273 C ENDROOT BRANCH 1 17 ATOM 12 C LIG 1 3.128 -0.844 -7.005 0.00 0.00 +0.045 A ATOM 13 C LIG 1 3.309 -0.208 -8.234 0.00 0.00 +0.237 A ATOM 14 C LIG 1 3.918 1.045 -8.287 0.00 0.00 +0.273 A ATOM 15 C LIG 1 4.346 1.664 -7.112 0.00 0.00 +0.237 A ATOM 16 C LIG 1 4.164 1.028 -5.884 0.00 0.00 +0.045 A ATOM 17 C LIG 1 3.555 -0.226 -5.830 0.00 0.00 +0.028 A BRANCH 13 18 ATOM 18 O LIG 1 2.887 -0.823 -9.374 0.00 0.00 -0.283 OA ATOM 19 H LIG 1 2.488 -1.682 -9.163 0.00 0.00 +0.000 HD ENDBRANCH 13 18 BRANCH 14 20 ATOM 20 O LIG 1 4.095 1.666 -9.488 0.00 0.00 -0.280 OA ATOM 21 H LIG 1 4.529 2.524 -9.360 0.00 0.00 +0.000 HD ENDBRANCH 14 20 BRANCH 15 22 ATOM 22 O LIG 1 4.941 2.888 -7.151 0.00 0.00 -0.283 OA ATOM 23 H LIG 1 5.177 3.175 -6.254 0.00 0.00 +0.000 HD ENDBRANCH 15 22 ENDBRANCH 1 17 BRANCH 7 24 ATOM 24 O LIG 1 3.798 -2.418 0.278 0.00 0.00 -0.286 OA ATOM 25 H LIG 1 4.563 -2.671 -0.263 0.00 0.00 +0.000 HD ENDBRANCH 7 24 BRANCH 9 26 ATOM 26 O LIG 1 -0.227 0.091 0.126 0.00 0.00 -0.286 OA ATOM 27 H LIG 1 -0.746 0.648 -0.476 0.00 0.00 +0.000 HD ENDBRANCH 9 26 BRANCH 11 28 ATOM 28 O LIG 1 5.531 -1.967 -4.537 0.00 0.00 -0.440 OA BRANCH 28 29 ATOM 29 C LIG 1 6.880 -1.798 -4.373 0.00 0.00 +0.318 C ATOM 30 O LIG 1 7.417 -0.964 -3.657 0.00 0.00 -0.250 OA ATOM 31 C LIG 1 7.628 -2.793 -5.208 0.00 0.00 +0.121 C ENDBRANCH 28 29 ENDBRANCH 11 28 TORSDOF 8 ENDMDL MODEL 3167 REMARK Name = DCSD003510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.988 0.303 3.670 0.00 0.00 +0.055 A ATOM 2 C LIG 1 2.836 1.446 4.357 0.00 0.00 +0.161 A ATOM 3 N LIG 1 1.785 2.296 4.112 0.00 0.00 -0.175 N ATOM 4 H LIG 1 1.722 3.146 4.664 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.830 2.032 3.155 0.00 0.00 +0.353 A ATOM 6 O LIG 1 -0.135 2.726 2.868 0.00 0.00 -0.244 OA ATOM 7 N LIG 1 0.989 0.679 2.324 0.00 0.00 -0.254 N ATOM 8 C LIG 1 2.004 -0.050 2.627 0.00 0.00 +0.085 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 3.727 1.802 5.327 0.00 0.00 -0.160 N ATOM 10 H LIG 1 4.507 1.179 5.514 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 3.626 2.967 6.071 0.00 0.00 +0.247 C ATOM 12 O LIG 1 2.761 3.832 5.950 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 4.744 3.107 7.071 0.00 0.00 +0.097 C ENDBRANCH 2 9 BRANCH 7 14 ATOM 14 C1* LIG 1 -0.023 0.384 1.300 0.00 0.00 +0.242 C ATOM 15 O4* LIG 1 -0.299 -1.008 1.053 0.00 0.00 -0.331 OA ATOM 16 C4* LIG 1 -0.123 -1.270 -0.348 0.00 0.00 +0.183 C ATOM 17 C3* LIG 1 -0.239 0.079 -1.034 0.00 0.00 +0.216 C ATOM 18 C2* LIG 1 0.434 0.985 -0.025 0.00 0.00 +0.234 C BRANCH 17 19 ATOM 19 O3* LIG 1 0.441 0.104 -2.274 0.00 0.00 -0.217 OA ATOM 20 H3* LIG 1 1.350 -0.202 -2.109 0.00 0.00 +0.000 HD ENDBRANCH 17 19 BRANCH 18 21 ATOM 21 O2* LIG 1 -0.017 2.321 -0.183 0.00 0.00 -0.215 OA ATOM 22 H2* LIG 1 -0.978 2.314 -0.041 0.00 0.00 +0.000 HD ENDBRANCH 18 21 BRANCH 16 23 ATOM 23 C5* LIG 1 -1.163 -2.274 -0.812 0.00 0.00 +0.214 C BRANCH 23 24 ATOM 24 O5* LIG 1 -0.960 -3.496 -0.120 0.00 0.00 -0.218 OA ATOM 25 H5* LIG 1 -1.637 -4.117 -0.437 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 7 14 TORSDOF 6 ENDMDL MODEL 3168 REMARK Name = DCSD003511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.903 -4.609 3.765 0.00 0.00 -0.005 A ATOM 2 C LIG 1 1.362 -3.339 4.116 0.00 0.00 +0.022 A ATOM 3 C LIG 1 1.067 -2.242 3.306 0.00 0.00 +0.211 A ATOM 4 C LIG 1 0.313 -2.416 2.145 0.00 0.00 +0.141 A ATOM 5 C LIG 1 -0.145 -3.686 1.794 0.00 0.00 +0.020 A ATOM 6 C LIG 1 0.150 -4.782 2.604 0.00 0.00 -0.020 A ATOM 7 C LIG 1 -0.340 -6.140 2.230 0.00 0.00 +0.031 C ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 0.008 -1.338 1.326 0.00 0.00 -0.145 N ATOM 9 N LIG 1 -0.612 -1.550 0.155 0.00 0.00 -0.146 NA ATOM 10 C LIG 1 -0.827 -0.242 -0.432 0.00 0.00 +0.122 C ATOM 11 C LIG 1 0.030 0.575 0.491 0.00 0.00 +0.122 C ATOM 12 C LIG 1 0.393 1.948 0.080 0.00 0.00 +0.022 C ATOM 13 C LIG 1 0.478 2.139 -1.245 0.00 0.00 +0.002 C ATOM 14 C LIG 1 0.254 1.070 -2.203 0.00 0.00 +0.002 C ATOM 15 C LIG 1 -0.345 -0.075 -1.833 0.00 0.00 +0.022 C ATOM 16 N LIG 1 0.422 0.003 1.582 0.00 0.00 -0.146 NA ENDBRANCH 4 8 BRANCH 3 17 ATOM 17 O LIG 1 1.522 -1.004 3.660 0.00 0.00 -0.285 OA ATOM 18 H LIG 1 2.025 -1.060 4.486 0.00 0.00 +0.000 HD ENDBRANCH 3 17 BRANCH 2 19 ATOM 19 C LIG 1 2.168 -3.174 5.363 0.00 0.00 +0.052 C BRANCH 19 20 ATOM 20 C LIG 1 3.661 -3.051 5.123 0.00 0.00 -0.039 C ATOM 21 C LIG 1 4.332 -4.187 4.404 0.00 0.00 +0.027 C ATOM 22 C LIG 1 4.359 -1.990 5.556 0.00 0.00 -0.009 C ENDBRANCH 19 20 ENDBRANCH 2 19 TORSDOF 4 ENDMDL MODEL 3169 REMARK Name = DCSD003512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.033 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.141 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.074 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.141 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.033 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.005 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.974 -2.191 -0.048 0.00 0.00 -0.471 OA ATOM 8 C LIG 1 4.998 -2.781 0.751 0.00 0.00 +0.253 C ENDBRANCH 2 7 BRANCH 4 9 ATOM 9 O LIG 1 1.757 -1.100 4.036 0.00 0.00 -0.471 OA ATOM 10 C LIG 1 2.849 -1.724 4.710 0.00 0.00 +0.253 C ENDBRANCH 4 9 BRANCH 6 11 ATOM 11 C LIG 1 -0.301 0.172 -0.209 0.00 0.00 +0.141 C BRANCH 11 12 ATOM 12 C LIG 1 -1.378 -0.870 -0.514 0.00 0.00 +0.369 C ATOM 13 O LIG 1 -1.568 -1.103 -1.742 0.00 0.00 -0.245 OA ATOM 14 O LIG 1 -1.940 -1.375 0.499 0.00 0.00 -0.245 OA ENDBRANCH 11 12 ENDBRANCH 6 11 TORSDOF 4 ENDMDL MODEL 3170 REMARK Name = DCSD003513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.239 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.137 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.895 -0.249 3.631 0.00 0.00 +0.033 C ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 -0.001 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 0.935 -2.139 4.720 0.00 0.00 +0.314 C ATOM 9 N LIG 1 1.055 -1.512 5.852 0.00 0.00 -0.101 NA ATOM 10 H LIG 1 1.191 -2.181 6.617 0.00 0.00 +0.000 HD BRANCH 8 11 ATOM 11 O LIG 1 0.999 -3.493 4.682 0.00 0.00 -0.262 OA ATOM 12 H LIG 1 1.136 -3.892 5.558 0.00 0.00 +0.000 HD ENDBRANCH 8 11 ENDBRANCH 4 8 TORSDOF 2 ENDMDL MODEL 3171 REMARK Name = DCSD003514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.189 -1.647 0.822 0.00 0.00 +0.222 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.500 -2.736 0.184 0.00 0.00 -0.086 N ATOM 3 H LIG 1 0.480 -2.634 -0.118 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 C LIG 1 -1.097 -3.987 -0.065 0.00 0.00 +0.535 C ATOM 5 N LIG 1 -2.417 -4.216 0.311 0.00 0.00 +0.135 N ATOM 6 H LIG 1 -2.967 -3.493 0.768 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 -2.866 -5.113 0.140 0.00 0.00 +0.000 HD BRANCH 4 8 ATOM 8 N LIG 1 -0.383 -5.006 -0.686 0.00 0.00 +0.135 N ATOM 9 H LIG 1 -0.797 -5.915 -0.875 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 0.583 -4.867 -0.974 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -0.313 -0.405 0.970 0.00 0.00 +0.066 C BRANCH 11 12 ATOM 12 C LIG 1 0.930 -0.626 1.829 0.00 0.00 +0.092 C BRANCH 12 13 ATOM 13 N LIG 1 0.608 -1.010 3.176 0.00 0.00 -0.215 NA ATOM 14 H LIG 1 0.047 -0.280 3.629 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 1.813 -1.227 3.978 0.00 0.00 +0.121 C BRANCH 15 16 ATOM 16 C LIG 1 1.422 -1.665 5.378 0.00 0.00 +0.161 C BRANCH 16 17 ATOM 17 O LIG 1 2.595 -1.908 6.143 0.00 0.00 -0.352 OA BRANCH 17 18 ATOM 18 C LIG 1 2.280 -2.322 7.465 0.00 0.00 +0.142 C ATOM 19 C LIG 1 3.566 -2.565 8.226 0.00 0.00 +0.035 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 10 ENDMDL MODEL 3172 REMARK Name = DCSD003515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.151 -4.629 2.722 0.00 0.00 -0.086 N ATOM 2 H LIG 1 1.458 -4.607 3.705 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.341 -5.720 2.351 0.00 0.00 +0.535 C ATOM 4 N LIG 1 -0.123 -5.831 1.044 0.00 0.00 +0.135 N ATOM 5 H LIG 1 0.111 -5.134 0.341 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 -0.708 -6.612 0.757 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 N LIG 1 -0.006 -6.697 3.279 0.00 0.00 +0.135 N ATOM 8 H LIG 1 -0.588 -7.492 3.030 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.320 -6.643 4.241 0.00 0.00 +0.000 HD ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 1.540 -3.591 1.807 0.00 0.00 +0.222 C BRANCH 10 11 ATOM 11 C LIG 1 2.418 -2.528 2.465 0.00 0.00 +0.066 C BRANCH 11 12 ATOM 12 C LIG 1 1.734 -1.789 3.614 0.00 0.00 +0.092 C BRANCH 12 13 ATOM 13 N LIG 1 0.557 -1.081 3.191 0.00 0.00 -0.218 NA ATOM 14 H LIG 1 0.799 -0.384 2.477 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 -0.087 -0.389 4.309 0.00 0.00 +0.089 C ATOM 16 C LIG 1 -1.326 0.311 3.866 0.00 0.00 +0.020 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 3173 REMARK Name = DCSD003516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.142 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.079 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.199 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.039 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.877 -2.228 2.731 0.00 0.00 -0.286 OA ATOM 8 H LIG 1 3.684 -2.153 3.678 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 4 9 ATOM 9 C LIG 1 4.036 -2.224 -0.118 0.00 0.00 +0.010 C ATOM 10 C LIG 1 4.507 -1.793 -1.308 0.00 0.00 +0.082 C BRANCH 10 11 ATOM 11 C LIG 1 5.657 -2.475 -1.943 0.00 0.00 +0.342 C ATOM 12 O LIG 1 6.255 -3.434 -1.481 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 5.914 -1.840 -3.118 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 7.006 -2.371 -3.878 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 4 9 BRANCH 1 15 ATOM 15 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.470 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.313 0.666 1.814 0.00 0.00 +0.232 C BRANCH 16 20 ATOM 17 C LIG 1 -4.307 2.340 4.391 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -3.223 3.118 3.983 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -2.250 2.573 3.145 0.00 0.00 -0.001 A ATOM 20 C LIG 1 -2.360 1.251 2.715 0.00 0.00 +0.021 A ATOM 21 C LIG 1 -3.444 0.473 3.123 0.00 0.00 -0.001 A ATOM 22 C LIG 1 -4.417 1.018 3.961 0.00 0.00 -0.000 A ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 3174 REMARK Name = DCSD003517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.033 -2.041 6.295 0.00 0.00 +0.087 A ATOM 2 N LIG 1 3.537 -2.259 5.059 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 4.401 -2.031 4.051 0.00 0.00 +0.241 A ATOM 4 N LIG 1 5.678 -1.618 4.159 0.00 0.00 -0.211 NA ATOM 5 C LIG 1 6.108 -1.419 5.422 0.00 0.00 +0.103 A ATOM 6 C LIG 1 5.323 -1.617 6.539 0.00 0.00 +0.040 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 1.046 -1.831 8.527 0.00 0.00 +0.021 A ATOM 8 C LIG 1 1.412 -2.797 9.451 0.00 0.00 +0.099 A ATOM 9 N LIG 1 2.562 -3.505 9.390 0.00 0.00 -0.242 NA ATOM 10 C LIG 1 3.383 -3.229 8.352 0.00 0.00 +0.100 A ATOM 11 C LIG 1 3.109 -2.284 7.377 0.00 0.00 +0.037 A ATOM 12 C LIG 1 1.916 -1.576 7.473 0.00 0.00 +0.005 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 N LIG 1 3.919 -2.249 2.748 0.00 0.00 -0.178 N ATOM 14 H LIG 1 4.602 -2.065 2.020 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 2.667 -2.674 2.251 0.00 0.00 +0.071 A ATOM 16 C LIG 1 2.578 -3.388 1.056 0.00 0.00 -0.006 A ATOM 17 C LIG 1 3.800 -3.727 0.267 0.00 0.00 +0.032 C ATOM 18 C LIG 1 1.333 -3.799 0.580 0.00 0.00 -0.002 A ATOM 19 C LIG 1 0.177 -3.495 1.298 0.00 0.00 +0.018 A ATOM 20 C LIG 1 0.265 -2.781 2.493 0.00 0.00 +0.090 A ATOM 21 C LIG 1 1.510 -2.370 2.969 0.00 0.00 +0.034 A BRANCH 20 22 ATOM 22 N LIG 1 -0.904 -2.476 3.220 0.00 0.00 -0.128 N ATOM 23 H LIG 1 -0.832 -1.923 4.050 0.00 0.00 +0.000 HD ATOM 24 H LIG 1 -1.794 -2.736 2.845 0.00 0.00 +0.000 HD ENDBRANCH 20 22 ENDBRANCH 13 15 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 3175 REMARK Name = DCSD003518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.267 -1.492 2.357 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.133 -0.706 1.123 0.00 0.00 +0.029 C ATOM 3 C LIG 1 -1.407 -0.532 0.327 0.00 0.00 -0.002 C ATOM 4 C LIG 1 -1.451 0.244 -0.972 0.00 0.00 +0.013 C ATOM 5 C LIG 1 -0.825 1.561 -0.563 0.00 0.00 -0.008 C ATOM 6 C LIG 1 0.520 1.661 0.125 0.00 0.00 +0.013 C ATOM 7 C LIG 1 1.405 0.846 -0.797 0.00 0.00 -0.004 C ATOM 8 C LIG 1 1.021 -0.528 -1.182 0.00 0.00 -0.001 C ATOM 9 C LIG 1 -0.332 -0.403 -1.764 0.00 0.00 -0.004 C ATOM 10 C LIG 1 0.335 0.721 1.297 0.00 0.00 -0.002 C ATOM 11 C LIG 1 0.831 -1.251 0.093 0.00 0.00 +0.002 C ENDBRANCH 1 2 BRANCH 1 14 ATOM 12 C LIG 1 -0.799 -3.439 3.382 0.00 0.00 +0.421 C ATOM 13 O LIG 1 -1.496 -3.188 4.362 0.00 0.00 -0.225 OA ATOM 14 N LIG 1 -0.693 -2.760 2.236 0.00 0.00 -0.159 NA BRANCH 12 15 ATOM 15 O LIG 1 0.029 -4.532 3.322 0.00 0.00 -0.441 OA BRANCH 15 17 ATOM 16 C LIG 1 1.029 -6.537 4.202 0.00 0.00 +0.044 C ATOM 17 C LIG 1 0.042 -5.380 4.477 0.00 0.00 +0.138 C ATOM 18 C LIG 1 0.503 -4.532 5.683 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -1.392 -5.914 4.689 0.00 0.00 +0.044 C ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 C LIG 1 0.072 -0.870 3.714 0.00 0.00 +0.384 C ATOM 21 OXT LIG 1 1.273 -1.002 4.088 0.00 0.00 -0.244 OA ATOM 22 O LIG 1 -0.883 -0.294 4.311 0.00 0.00 -0.244 OA ENDBRANCH 1 20 TORSDOF 5 ENDMDL MODEL 3176 REMARK Name = DCSD003519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.931 0.911 2.655 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -0.941 0.984 1.671 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -0.771 -0.063 0.762 0.00 0.00 +0.138 A ATOM 4 C LIG 1 -1.590 -1.188 0.833 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -2.573 -1.247 1.819 0.00 0.00 +0.152 A ATOM 6 O LIG 1 -3.386 -2.398 1.865 0.00 0.00 -0.421 OA ATOM 7 C LIG 1 -4.391 -2.542 2.816 0.00 0.00 +0.346 A ATOM 8 O LIG 1 -5.102 -3.540 2.863 0.00 0.00 -0.244 OA ATOM 9 C LIG 1 -4.567 -1.433 3.772 0.00 0.00 +0.082 A ATOM 10 C LIG 1 -3.801 -0.340 3.735 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -2.757 -0.212 2.733 0.00 0.00 +0.035 A ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -0.069 2.195 1.605 0.00 0.00 +0.055 C BRANCH 12 13 ATOM 13 C LIG 1 -0.773 3.393 1.018 0.00 0.00 -0.030 C ATOM 14 C LIG 1 -0.241 4.395 0.291 0.00 0.00 -0.048 C ATOM 15 C LIG 1 1.233 4.413 -0.016 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -1.004 5.563 -0.265 0.00 0.00 +0.026 C ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 3 17 ATOM 17 O LIG 1 0.191 -0.001 -0.200 0.00 0.00 -0.471 OA BRANCH 17 18 ATOM 18 C LIG 1 -0.244 -0.064 -1.557 0.00 0.00 +0.231 C BRANCH 18 19 ATOM 19 C LIG 1 0.719 0.684 -2.425 0.00 0.00 +0.012 C ATOM 20 C LIG 1 0.467 1.723 -3.243 0.00 0.00 -0.044 C ATOM 21 C LIG 1 -0.875 2.366 -3.449 0.00 0.00 +0.026 C ATOM 22 C LIG 1 1.579 2.344 -4.047 0.00 0.00 +0.026 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 5 ENDMDL MODEL 3177 REMARK Name = DCSD003520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.971 3.117 2.482 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.509 2.562 1.322 0.00 0.00 +0.051 A ATOM 3 C LIG 1 1.792 1.626 0.557 0.00 0.00 +0.235 A ATOM 4 N LIG 1 2.454 1.117 -0.578 0.00 0.00 -0.040 NA ATOM 5 C LIG 1 1.829 0.936 -1.707 0.00 0.00 +0.313 C ATOM 6 C LIG 1 0.344 1.203 -1.846 0.00 0.00 +0.234 C ATOM 7 C LIG 1 -0.431 0.254 -0.954 0.00 0.00 +0.313 C ATOM 8 N LIG 1 -0.309 0.283 0.343 0.00 0.00 -0.040 NA ATOM 9 C LIG 1 0.504 1.237 0.986 0.00 0.00 +0.235 A ATOM 10 C LIG 1 -0.017 1.800 2.165 0.00 0.00 +0.051 A ATOM 11 C LIG 1 0.705 2.735 2.905 0.00 0.00 +0.004 A ENDROOT BRANCH 5 12 ATOM 12 N LIG 1 2.450 0.485 -2.788 0.00 0.00 -0.191 N ATOM 13 C LIG 1 3.125 -0.825 -2.797 0.00 0.00 +0.219 C ATOM 14 C LIG 1 4.548 -0.638 -3.314 0.00 0.00 +0.124 C ATOM 15 N LIG 1 4.550 0.045 -4.617 0.00 0.00 -0.265 NA ATOM 16 C LIG 1 5.916 0.162 -5.130 0.00 0.00 +0.090 C ATOM 17 C LIG 1 3.928 1.374 -4.511 0.00 0.00 +0.124 C ATOM 18 C LIG 1 2.481 1.264 -4.039 0.00 0.00 +0.219 C ENDBRANCH 5 12 BRANCH 7 19 ATOM 19 N LIG 1 -1.216 -0.621 -1.565 0.00 0.00 -0.191 N ATOM 20 C LIG 1 -2.458 -1.109 -0.940 0.00 0.00 +0.219 C ATOM 21 C LIG 1 -2.457 -2.634 -0.978 0.00 0.00 +0.124 C ATOM 22 N LIG 1 -2.244 -3.127 -2.348 0.00 0.00 -0.265 NA ATOM 23 C LIG 1 -2.309 -4.588 -2.380 0.00 0.00 +0.090 C ATOM 24 C LIG 1 -0.953 -2.659 -2.875 0.00 0.00 +0.124 C ATOM 25 C LIG 1 -0.895 -1.135 -2.909 0.00 0.00 +0.219 C ENDBRANCH 7 19 TORSDOF 2 ENDMDL MODEL 3178 REMARK Name = DCSD003522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.907 -0.527 2.589 0.00 0.00 +0.347 C ATOM 2 O LIG 1 0.109 -1.169 1.680 0.00 0.00 -0.445 OA ATOM 3 C LIG 1 0.562 -0.876 0.347 0.00 0.00 +0.235 C ATOM 4 C LIG 1 2.036 -0.535 0.518 0.00 0.00 +0.232 C ATOM 5 O LIG 1 0.705 -0.516 3.794 0.00 0.00 -0.247 OA ATOM 6 C LIG 1 2.039 0.169 1.869 0.00 0.00 +0.246 C ATOM 7 C LIG 1 1.870 1.678 1.832 0.00 0.00 +0.047 C ENDROOT BRANCH 4 8 ATOM 8 O LIG 1 2.464 0.337 -0.521 0.00 0.00 -0.216 OA ATOM 9 H LIG 1 2.319 -0.134 -1.358 0.00 0.00 +0.000 HD ENDBRANCH 4 8 BRANCH 6 10 ATOM 10 O LIG 1 3.208 -0.153 2.610 0.00 0.00 -0.211 OA ATOM 11 H LIG 1 3.072 0.185 3.510 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 3 12 ATOM 12 C LIG 1 0.266 -2.061 -0.556 0.00 0.00 +0.228 C BRANCH 12 13 ATOM 13 O LIG 1 -1.137 -2.259 -0.606 0.00 0.00 -0.216 OA ATOM 14 H LIG 1 -1.295 -3.020 -1.189 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 3179 REMARK Name = DCSD003523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.330 -1.071 -0.588 0.00 0.00 +0.077 A ATOM 2 C LIG 1 -1.365 -0.088 -0.707 0.00 0.00 +0.309 A ATOM 3 C LIG 1 -1.261 1.128 -0.172 0.00 0.00 +0.177 A ATOM 4 N LIG 1 -0.120 1.456 0.520 0.00 0.00 -0.200 N ATOM 5 H LIG 1 -0.064 2.388 0.918 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 0.949 0.586 0.700 0.00 0.00 +0.276 A ATOM 7 O LIG 1 1.965 0.891 1.322 0.00 0.00 -0.266 OA ATOM 8 C LIG 1 0.799 -0.783 0.082 0.00 0.00 +0.042 A ATOM 9 C LIG 1 1.928 -1.748 0.254 0.00 0.00 +0.036 C ENDROOT BRANCH 2 10 ATOM 10 N LIG 1 -2.565 -0.371 -1.410 0.00 0.00 +0.083 N ATOM 11 O LIG 1 -3.409 0.537 -1.464 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 -2.668 -1.501 -1.910 0.00 0.00 -0.576 OA ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 3180 REMARK Name = DCSD003524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.672 -0.710 -1.388 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.281 0.298 -0.509 0.00 0.00 -0.002 A ATOM 3 C LIG 1 0.967 0.372 0.012 0.00 0.00 +0.011 A ATOM 4 C LIG 1 0.736 1.508 0.979 0.00 0.00 +0.117 C ATOM 5 N LIG 1 -0.455 1.426 1.815 0.00 0.00 -0.204 NA ATOM 6 H LIG 1 -0.424 2.103 2.575 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -1.651 1.566 1.006 0.00 0.00 +0.176 C ATOM 8 C LIG 1 -2.145 0.196 0.653 0.00 0.00 +0.263 C ATOM 9 O LIG 1 -3.310 -0.117 0.921 0.00 0.00 -0.271 OA ATOM 10 N LIG 1 -1.330 -0.668 -0.031 0.00 0.00 -0.178 N ATOM 11 H LIG 1 -1.800 -1.521 -0.328 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.030 -0.586 -0.407 0.00 0.00 +0.071 A ATOM 13 C LIG 1 0.450 -1.611 -1.282 0.00 0.00 +0.016 A ATOM 14 C LIG 1 1.754 -1.673 -1.770 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 3181 REMARK Name = DCSD003525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.077 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.123 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.155 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.769 -1.108 4.087 0.00 0.00 -0.125 N ATOM 8 H LIG 1 0.972 -0.738 4.563 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 2.498 -1.581 4.580 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 C LIG 1 4.045 -2.229 -0.095 0.00 0.00 +0.341 C ATOM 11 O LIG 1 5.197 -2.295 0.355 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 3.673 -2.712 -1.319 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 4.695 -3.328 -2.110 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 2 10 BRANCH 5 14 ATOM 14 O LIG 1 -0.299 0.080 2.594 0.00 0.00 -0.474 OA BRANCH 14 15 ATOM 15 C LIG 1 -0.528 1.470 2.368 0.00 0.00 +0.206 C ATOM 16 C LIG 1 -1.184 2.067 3.594 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 3182 REMARK Name = DCSD003526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.956 -3.743 -2.509 0.00 0.00 +0.065 C ATOM 2 C LIG 1 0.357 -4.405 -2.008 0.00 0.00 +0.056 C ATOM 3 C LIG 1 0.996 -5.302 -3.071 0.00 0.00 +0.006 C ATOM 4 C LIG 1 1.297 -4.520 -4.345 0.00 0.00 +0.000 C ATOM 5 C LIG 1 0.062 -3.799 -4.875 0.00 0.00 +0.006 C ATOM 6 C LIG 1 -0.606 -2.942 -3.794 0.00 0.00 +0.056 C ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 -1.320 -2.708 -1.481 0.00 0.00 +0.372 N ATOM 8 H LIG 1 -0.523 -2.057 -1.415 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -1.503 -3.322 -0.113 0.00 0.00 +0.138 C ATOM 10 C LIG 1 -1.748 -2.220 0.907 0.00 0.00 +0.063 C ATOM 11 C LIG 1 -2.932 -1.342 0.518 0.00 0.00 +0.012 C ATOM 12 C LIG 1 -2.768 -0.789 -0.894 0.00 0.00 +0.063 C ATOM 13 C LIG 1 -2.520 -1.896 -1.908 0.00 0.00 +0.138 C ENDBRANCH 1 7 BRANCH 1 17 ATOM 14 C LIG 1 -4.237 -6.540 -2.869 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -3.199 -6.795 -1.974 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -2.141 -5.893 -1.858 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -2.122 -4.736 -2.638 0.00 0.00 +0.023 A ATOM 18 C LIG 1 -3.161 -4.482 -3.533 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -4.218 -5.384 -3.649 0.00 0.00 -0.000 A ENDBRANCH 1 17 TORSDOF 2 ENDMDL MODEL 3183 REMARK Name = DCSD003529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.033 -0.627 -2.450 0.00 0.00 +0.002 C ATOM 2 C LIG 1 1.123 -1.102 -1.706 0.00 0.00 +0.006 C ATOM 3 C LIG 1 1.108 -1.130 -0.361 0.00 0.00 +0.076 C ATOM 4 C LIG 1 -0.106 -0.710 0.397 0.00 0.00 +0.105 C ATOM 5 N LIG 1 0.115 0.064 1.631 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -0.618 1.129 1.474 0.00 0.00 +0.190 C ATOM 7 N LIG 1 -1.233 1.315 0.259 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -0.854 0.300 -0.435 0.00 0.00 +0.101 C ATOM 9 C LIG 1 -1.024 0.075 -1.878 0.00 0.00 +0.021 C ENDROOT BRANCH 3 10 ATOM 10 C LIG 1 2.288 -1.637 0.337 0.00 0.00 +0.286 C ATOM 11 O LIG 1 3.419 -1.529 -0.136 0.00 0.00 -0.267 OA ATOM 12 N LIG 1 1.999 -2.232 1.544 0.00 0.00 -0.084 N ATOM 13 H LIG 1 2.717 -2.631 2.142 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 1.032 -2.274 1.849 0.00 0.00 +0.000 HD ENDBRANCH 3 10 BRANCH 6 15 ATOM 15 S LIG 1 -0.764 2.323 2.732 0.00 0.00 -0.075 S ATOM 16 C LIG 1 -0.639 1.244 4.175 0.00 0.00 +0.077 C ENDBRANCH 6 15 TORSDOF 2 ENDMDL MODEL 3184 REMARK Name = DCSD003531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.290 N ATOM 2 C LIG 1 3.097 -1.444 0.003 0.00 0.00 +0.110 C ATOM 3 C LIG 1 3.427 -0.967 -1.413 0.00 0.00 +0.094 C ATOM 4 N LIG 1 2.257 -1.080 -2.293 0.00 0.00 -0.262 NA ATOM 5 C LIG 1 1.159 -0.257 -1.770 0.00 0.00 +0.094 C ATOM 6 C LIG 1 0.754 -0.709 -0.365 0.00 0.00 +0.110 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 0.902 0.471 3.807 0.00 0.00 +0.004 A ATOM 8 C LIG 1 1.091 0.415 2.430 0.00 0.00 +0.034 A ATOM 9 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.132 A ATOM 10 N LIG 1 2.196 -1.724 2.657 0.00 0.00 -0.229 NA ATOM 11 C LIG 1 1.995 -1.633 3.991 0.00 0.00 +0.100 A ATOM 12 C LIG 1 1.360 -0.568 4.609 0.00 0.00 +0.021 A ENDBRANCH 1 9 BRANCH 4 13 ATOM 13 C LIG 1 2.599 -0.674 -3.656 0.00 0.00 +0.162 C BRANCH 13 14 ATOM 14 C LIG 1 1.613 -1.277 -4.630 0.00 0.00 +0.277 C ATOM 15 O LIG 1 1.079 -2.372 -4.475 0.00 0.00 -0.270 OA ATOM 16 N LIG 1 1.419 -0.482 -5.738 0.00 0.00 -0.087 N ATOM 17 H LIG 1 0.788 -0.741 -6.490 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 1.909 0.401 -5.839 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 3 ENDMDL MODEL 3185 REMARK Name = DCSD003532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.483 -0.242 0.669 0.00 0.00 -0.237 N ATOM 2 C LIG 1 1.137 -1.261 -0.074 0.00 0.00 +0.238 A ATOM 3 N LIG 1 -0.059 -1.387 -0.789 0.00 0.00 -0.209 NA ATOM 4 C LIG 1 -0.958 -0.472 -0.775 0.00 0.00 +0.108 A ATOM 5 C LIG 1 -0.786 0.765 -0.007 0.00 0.00 +0.155 A ATOM 6 N LIG 1 -1.797 1.556 -0.122 0.00 0.00 -0.237 NA ATOM 7 C LIG 1 -2.651 0.862 -0.962 0.00 0.00 +0.101 C ATOM 8 C LIG 1 -2.261 -0.342 -1.408 0.00 0.00 +0.042 C ATOM 9 C LIG 1 0.446 0.953 0.760 0.00 0.00 +0.284 A ATOM 10 O LIG 1 0.696 1.933 1.430 0.00 0.00 -0.265 OA ENDROOT BRANCH 2 11 ATOM 11 N LIG 1 2.025 -2.311 -0.167 0.00 0.00 -0.193 NA ATOM 12 C LIG 1 2.448 -2.581 -1.354 0.00 0.00 +0.167 C BRANCH 12 13 ATOM 13 N LIG 1 3.336 -3.575 -1.727 0.00 0.00 -0.287 N ATOM 14 C LIG 1 3.920 -3.598 -3.061 0.00 0.00 +0.114 C ATOM 15 C LIG 1 3.919 -4.475 -0.743 0.00 0.00 +0.114 C ENDBRANCH 12 13 ENDBRANCH 2 11 BRANCH 1 16 ATOM 16 C LIG 1 2.726 -0.054 1.444 0.00 0.00 +0.261 C BRANCH 16 17 ATOM 17 O LIG 1 3.788 0.621 0.775 0.00 0.00 -0.327 OA BRANCH 17 18 ATOM 18 C LIG 1 4.932 0.754 1.607 0.00 0.00 +0.171 C BRANCH 18 22 ATOM 19 C LIG 1 8.013 2.802 -0.566 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.094 3.527 0.192 0.00 0.00 -0.000 A ATOM 21 C LIG 1 6.093 2.861 0.899 0.00 0.00 -0.002 A ATOM 22 C LIG 1 6.010 1.470 0.847 0.00 0.00 +0.007 A ATOM 23 C LIG 1 6.929 0.744 0.089 0.00 0.00 -0.002 A ATOM 24 C LIG 1 7.930 1.410 -0.618 0.00 0.00 -0.000 A ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 6 ENDMDL MODEL 3186 REMARK Name = DCSD003533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.287 1.137 0.089 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.152 2.179 -0.129 0.00 0.00 +0.120 C ATOM 3 N LIG 1 1.039 1.703 0.057 0.00 0.00 -0.231 NA ATOM 4 C LIG 1 0.805 0.329 0.574 0.00 0.00 +0.094 C ATOM 5 C LIG 1 1.607 -0.755 -0.097 0.00 0.00 -0.003 C ATOM 6 C LIG 1 3.023 -0.452 -0.481 0.00 0.00 +0.033 C ATOM 7 C LIG 1 1.058 -1.974 -0.277 0.00 0.00 +0.002 C ATOM 8 C LIG 1 -0.309 -2.267 0.121 0.00 0.00 +0.055 C ATOM 9 C LIG 1 -1.206 -1.317 0.430 0.00 0.00 +0.023 C ATOM 10 C LIG 1 -0.674 0.045 0.366 0.00 0.00 +0.079 C ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -0.793 -3.651 0.121 0.00 0.00 +0.253 C ATOM 12 O LIG 1 -1.244 -4.099 -0.941 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -0.699 -4.366 1.335 0.00 0.00 -0.252 N ATOM 14 C LIG 1 -0.144 -3.738 2.545 0.00 0.00 +0.120 C BRANCH 13 15 ATOM 15 C LIG 1 -1.157 -5.744 1.390 0.00 0.00 +0.071 A ATOM 16 C LIG 1 -2.483 -6.072 1.106 0.00 0.00 +0.103 A ATOM 17 C LIG 1 -2.900 -7.402 1.167 0.00 0.00 +0.019 A ATOM 18 C LIG 1 -1.992 -8.403 1.512 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -0.667 -8.075 1.796 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -0.249 -6.745 1.735 0.00 0.00 +0.016 A BRANCH 16 21 ATOM 21 N LIG 1 -3.420 -5.075 0.754 0.00 0.00 -0.127 N ATOM 22 H LIG 1 -3.111 -4.129 0.665 0.00 0.00 +0.000 HD ATOM 23 H LIG 1 -4.349 -5.346 0.510 0.00 0.00 +0.000 HD ENDBRANCH 16 21 ENDBRANCH 13 15 ENDBRANCH 8 11 BRANCH 1 24 ATOM 24 C LIG 1 -2.680 1.454 -0.193 0.00 0.00 +0.134 C BRANCH 24 28 ATOM 25 C LIG 1 -5.063 0.457 3.231 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -5.313 -0.158 2.004 0.00 0.00 -0.000 A ATOM 27 C LIG 1 -4.538 0.167 0.890 0.00 0.00 -0.002 A ATOM 28 C LIG 1 -3.513 1.106 1.004 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.263 1.720 2.231 0.00 0.00 -0.002 A ATOM 30 C LIG 1 -4.038 1.396 3.344 0.00 0.00 -0.000 A BRANCH 25 32 ATOM 31 C LIG 1 -5.511 -0.917 5.248 0.00 0.00 +0.068 A ATOM 32 C LIG 1 -5.867 0.120 4.386 0.00 0.00 +0.010 A ATOM 33 C LIG 1 -7.024 0.861 4.627 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -7.824 0.566 5.730 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.468 -0.470 6.593 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.311 -1.212 6.352 0.00 0.00 +0.010 A BRANCH 31 37 ATOM 37 C LIG 1 -4.330 -1.701 5.034 0.00 0.00 +0.100 C ATOM 38 N LIG 1 -3.375 -2.336 4.861 0.00 0.00 -0.191 NA ENDBRANCH 31 37 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 2 39 ATOM 39 C LIG 1 -0.433 3.568 -0.583 0.00 0.00 +0.064 C BRANCH 39 40 ATOM 40 C LIG 1 -0.493 3.647 -2.106 0.00 0.00 +0.008 C ATOM 41 C LIG 1 -0.728 5.065 -2.610 0.00 0.00 +0.001 C ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 9 ENDMDL MODEL 3187 REMARK Name = DCSD003534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.348 -2.081 0.653 0.00 0.00 +0.239 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.569 -3.263 0.286 0.00 0.00 -0.085 N ATOM 3 H LIG 1 0.416 -3.313 0.537 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 C LIG 1 -1.128 -4.341 -0.400 0.00 0.00 +0.535 C ATOM 5 N LIG 1 -2.473 -4.298 -0.752 0.00 0.00 +0.135 N ATOM 6 H LIG 1 -3.053 -3.496 -0.518 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 -2.912 -5.067 -1.254 0.00 0.00 +0.000 HD BRANCH 4 8 ATOM 8 N LIG 1 -0.373 -5.459 -0.742 0.00 0.00 +0.135 N ATOM 9 H LIG 1 -0.775 -6.247 -1.243 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 0.613 -5.518 -0.499 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -0.512 -1.050 1.393 0.00 0.00 +0.136 C BRANCH 11 12 ATOM 12 N LIG 1 -1.286 0.102 1.769 0.00 0.00 -0.212 NA ATOM 13 H LIG 1 -1.675 0.554 0.935 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 -0.475 1.084 2.490 0.00 0.00 +0.121 C BRANCH 14 15 ATOM 15 C LIG 1 -1.344 2.261 2.897 0.00 0.00 +0.161 C BRANCH 15 16 ATOM 16 O LIG 1 -0.561 3.196 3.627 0.00 0.00 -0.349 OA BRANCH 16 17 ATOM 17 C LIG 1 -1.332 4.319 4.031 0.00 0.00 +0.178 C BRANCH 17 18 ATOM 18 C LIG 1 -0.451 5.265 4.824 0.00 0.00 +0.214 C BRANCH 18 19 ATOM 19 O LIG 1 0.033 4.591 5.979 0.00 0.00 -0.218 OA ATOM 20 H LIG 1 0.590 5.224 6.458 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 11 ENDMDL MODEL 3188 REMARK Name = DCSD003535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.850 -0.278 3.629 0.00 0.00 +0.087 A ATOM 2 N LIG 1 3.324 -1.246 4.441 0.00 0.00 -0.211 NA ATOM 3 C LIG 1 4.441 -0.921 5.119 0.00 0.00 +0.257 A ATOM 4 N LIG 1 5.111 0.246 5.064 0.00 0.00 -0.210 NA ATOM 5 C LIG 1 4.582 1.167 4.233 0.00 0.00 +0.103 A ATOM 6 C LIG 1 3.442 0.959 3.483 0.00 0.00 +0.040 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 0.465 -2.007 1.332 0.00 0.00 +0.021 A ATOM 8 C LIG 1 -0.649 -1.214 1.557 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -0.669 -0.160 2.404 0.00 0.00 -0.242 NA ATOM 10 C LIG 1 0.485 0.109 3.054 0.00 0.00 +0.100 A ATOM 11 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.037 A ATOM 12 C LIG 1 1.633 -1.699 2.020 0.00 0.00 +0.005 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 N LIG 1 4.966 -1.910 5.980 0.00 0.00 -0.086 N ATOM 14 H LIG 1 4.527 -2.806 6.015 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 5.820 -1.728 6.466 0.00 0.00 +0.000 HD ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 3189 REMARK Name = DCSD003536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.398 -6.511 0.961 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.239 -5.524 -0.011 0.00 0.00 +0.074 A ATOM 3 C LIG 1 1.673 -5.845 -1.245 0.00 0.00 +0.142 A ATOM 4 C LIG 1 1.267 -7.153 -1.507 0.00 0.00 +0.034 A ATOM 5 C LIG 1 1.426 -8.141 -0.534 0.00 0.00 +0.006 A ATOM 6 C LIG 1 1.992 -7.819 0.699 0.00 0.00 +0.037 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.675 -7.514 -2.788 0.00 0.00 +0.010 C ATOM 8 C LIG 1 1.288 -7.407 -3.986 0.00 0.00 +0.082 C BRANCH 8 9 ATOM 9 C LIG 1 0.582 -7.818 -5.221 0.00 0.00 +0.342 C ATOM 10 O LIG 1 -0.553 -8.266 -5.273 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 1.424 -7.603 -6.268 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 0.904 -7.945 -7.556 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 4 7 BRANCH 1 13 ATOM 13 O LIG 1 2.950 -6.198 2.165 0.00 0.00 -0.470 OA BRANCH 13 14 ATOM 14 C LIG 1 3.343 -4.841 2.365 0.00 0.00 +0.232 C BRANCH 14 18 ATOM 15 C LIG 1 5.089 -4.452 6.265 0.00 0.00 +0.000 A ATOM 16 C LIG 1 5.893 -4.762 5.169 0.00 0.00 -0.000 A ATOM 17 C LIG 1 5.326 -4.888 3.901 0.00 0.00 -0.001 A ATOM 18 C LIG 1 3.954 -4.705 3.730 0.00 0.00 +0.021 A ATOM 19 C LIG 1 3.149 -4.394 4.826 0.00 0.00 -0.001 A ATOM 20 C LIG 1 3.717 -4.268 6.094 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 O LIG 1 1.530 -4.856 -2.183 0.00 0.00 -0.471 OA BRANCH 21 22 ATOM 22 C LIG 1 2.719 -4.207 -2.617 0.00 0.00 +0.231 C BRANCH 22 23 ATOM 23 C LIG 1 2.540 -3.725 -4.022 0.00 0.00 +0.012 C ATOM 24 C LIG 1 3.279 -4.030 -5.106 0.00 0.00 -0.044 C ATOM 25 C LIG 1 4.466 -4.951 -5.122 0.00 0.00 +0.026 C ATOM 26 C LIG 1 2.941 -3.435 -6.448 0.00 0.00 +0.026 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 9 ENDMDL MODEL 3190 REMARK Name = DCSD003537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.404 0.239 -2.872 0.00 0.00 +0.063 S ATOM 2 O LIG 1 1.556 -0.541 -3.265 0.00 0.00 -0.153 OA ATOM 3 O LIG 1 -0.867 0.093 -3.547 0.00 0.00 -0.153 OA ENDROOT BRANCH 1 9 ATOM 4 C LIG 1 2.550 3.664 -2.861 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.566 4.640 -3.018 0.00 0.00 -0.022 A ATOM 6 C LIG 1 1.946 6.082 -3.066 0.00 0.00 +0.031 C ATOM 7 C LIG 1 0.226 4.269 -3.130 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -0.130 2.921 -3.085 0.00 0.00 +0.020 A ATOM 9 C LIG 1 0.854 1.945 -2.928 0.00 0.00 +0.122 A ATOM 10 C LIG 1 2.194 2.316 -2.815 0.00 0.00 +0.020 A ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 N LIG 1 0.160 0.053 -1.183 0.00 0.00 -0.155 NA ATOM 12 C LIG 1 -1.097 0.656 -0.650 0.00 0.00 +0.101 C ATOM 13 C LIG 1 -1.677 -0.205 0.467 0.00 0.00 +0.045 C ATOM 14 C LIG 1 -0.930 -0.156 1.766 0.00 0.00 -0.029 C ATOM 15 C LIG 1 0.388 -0.326 1.937 0.00 0.00 -0.029 C ATOM 16 C LIG 1 1.400 -0.602 0.867 0.00 0.00 +0.045 C ATOM 17 C LIG 1 1.353 0.340 -0.332 0.00 0.00 +0.101 C ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 3191 REMARK Name = DCSD003538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.038 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.091 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.049 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.140 A ATOM 5 CL LIG 1 0.972 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.101 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 2.293 0.847 1.078 0.00 0.00 -0.129 N ATOM 9 H LIG 1 3.127 1.081 1.598 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 N LIG 1 1.948 1.626 -0.003 0.00 0.00 +0.004 NA ATOM 11 H LIG 1 1.853 2.591 0.311 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.725 1.620 -0.661 0.00 0.00 +0.000 HD ENDBRANCH 8 10 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 3192 REMARK Name = DCSD003539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.885 -5.191 -2.854 0.00 0.00 -0.085 N ATOM 2 H LIG 1 1.512 -5.875 -2.181 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.797 -5.689 -3.805 0.00 0.00 +0.535 C ATOM 4 N LIG 1 3.349 -4.834 -4.754 0.00 0.00 +0.135 N ATOM 5 H LIG 1 3.107 -3.847 -4.778 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 4.010 -5.174 -5.448 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 N LIG 1 3.159 -7.032 -3.810 0.00 0.00 +0.135 N ATOM 8 H LIG 1 3.816 -7.409 -4.487 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 2.772 -7.679 -3.127 0.00 0.00 +0.000 HD ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 1.477 -3.812 -2.802 0.00 0.00 +0.239 C BRANCH 10 11 ATOM 11 C LIG 1 0.487 -3.550 -1.680 0.00 0.00 +0.136 C BRANCH 11 12 ATOM 12 N LIG 1 0.058 -2.151 -1.643 0.00 0.00 -0.214 NA ATOM 13 H LIG 1 0.891 -1.560 -1.541 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 -0.861 -1.905 -0.566 0.00 0.00 +0.091 C BRANCH 14 15 ATOM 15 C LIG 1 -1.329 -0.457 -0.518 0.00 0.00 +0.051 C BRANCH 15 16 ATOM 16 C LIG 1 -2.289 -0.184 0.634 0.00 0.00 +0.144 C BRANCH 16 17 ATOM 17 O LIG 1 -2.683 1.181 0.588 0.00 0.00 -0.351 OA ATOM 18 C LIG 1 -3.563 1.506 1.656 0.00 0.00 +0.174 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 9 ENDMDL MODEL 3193 REMARK Name = DCSD003540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.093 2.124 -0.324 0.00 0.00 +0.042 C ATOM 2 C LIG 1 0.183 1.072 0.092 0.00 0.00 +0.108 C ATOM 3 N LIG 1 -0.872 1.030 0.813 0.00 0.00 -0.209 NA ATOM 4 C LIG 1 -1.515 -0.196 1.009 0.00 0.00 +0.259 C ATOM 5 N LIG 1 -1.127 -1.351 0.504 0.00 0.00 -0.171 NA ATOM 6 C LIG 1 -0.004 -1.421 -0.287 0.00 0.00 +0.301 C ATOM 7 O LIG 1 0.452 -2.427 -0.809 0.00 0.00 -0.263 OA ATOM 8 C LIG 1 0.701 -0.153 -0.516 0.00 0.00 +0.157 C ATOM 9 N LIG 1 1.767 0.067 -1.209 0.00 0.00 -0.237 NA ATOM 10 C LIG 1 1.967 1.429 -1.069 0.00 0.00 +0.101 C ENDROOT BRANCH 4 11 ATOM 11 N LIG 1 -2.644 -0.174 1.796 0.00 0.00 -0.086 N ATOM 12 H LIG 1 -3.120 -1.030 1.950 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -2.932 0.696 2.173 0.00 0.00 +0.000 HD ENDBRANCH 4 11 TORSDOF 1 ENDMDL MODEL 3194 REMARK Name = DCSD003541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.307 1.360 -0.839 0.00 0.00 +0.437 C ATOM 2 C LIG 1 1.128 0.150 -1.168 0.00 0.00 +0.278 C ATOM 3 C LIG 1 0.428 -1.198 -0.996 0.00 0.00 -0.373 C ATOM 4 N LIG 1 0.184 -1.570 0.393 0.00 0.00 -0.217 NA ATOM 5 H LIG 1 -0.020 -2.570 0.419 0.00 0.00 -0.233 HD ATOM 6 C LIG 1 -0.950 -0.864 0.980 0.00 0.00 +0.093 C ATOM 7 C LIG 1 -0.647 0.579 1.380 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -0.451 1.543 0.250 0.00 0.00 -0.029 C ENDROOT TORSDOF 0 ENDMDL MODEL 3195 REMARK Name = DCSD003542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.320 -4.247 0.272 0.00 0.00 +0.235 A ATOM 2 N LIG 1 -4.077 -4.882 -0.893 0.00 0.00 -0.176 NA ATOM 3 C LIG 1 -2.883 -4.607 -1.451 0.00 0.00 +0.260 A ATOM 4 N LIG 1 -1.935 -3.780 -0.970 0.00 0.00 -0.196 NA ATOM 5 C LIG 1 -2.244 -3.179 0.198 0.00 0.00 +0.140 A ATOM 6 C LIG 1 -3.433 -3.376 0.871 0.00 0.00 +0.092 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -1.321 -2.306 0.769 0.00 0.00 -0.289 N ATOM 8 C LIG 1 0.116 -2.491 0.566 0.00 0.00 +0.114 C ATOM 9 C LIG 1 0.913 -1.915 1.739 0.00 0.00 +0.112 C ATOM 10 N LIG 1 0.587 -0.504 1.950 0.00 0.00 -0.304 N ATOM 11 C LIG 1 -0.739 -0.038 1.543 0.00 0.00 +0.112 C ATOM 12 C LIG 1 -1.759 -1.178 1.591 0.00 0.00 +0.114 C BRANCH 10 13 ATOM 13 C LIG 1 1.509 0.367 2.523 0.00 0.00 +0.048 A ATOM 14 C LIG 1 2.445 -0.112 3.440 0.00 0.00 +0.015 A ATOM 15 C LIG 1 3.369 0.760 4.014 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.358 2.112 3.671 0.00 0.00 +0.000 A ATOM 17 C LIG 1 2.423 2.592 2.754 0.00 0.00 +0.001 A ATOM 18 C LIG 1 1.498 1.719 2.180 0.00 0.00 +0.015 A ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 3 19 ATOM 19 N LIG 1 -2.594 -5.254 -2.672 0.00 0.00 -0.086 N ATOM 20 H LIG 1 -3.288 -5.839 -3.089 0.00 0.00 +0.000 HD ATOM 21 H LIG 1 -1.739 -5.042 -3.145 0.00 0.00 +0.000 HD ENDBRANCH 3 19 BRANCH 1 22 ATOM 22 O LIG 1 -5.523 -4.495 0.878 0.00 0.00 -0.436 OA BRANCH 22 26 ATOM 23 C LIG 1 -8.121 -7.145 -1.026 0.00 0.00 -0.021 A ATOM 24 C LIG 1 -8.182 -5.781 -1.313 0.00 0.00 -0.001 A ATOM 25 C LIG 1 -7.313 -4.895 -0.676 0.00 0.00 +0.037 A ATOM 26 C LIG 1 -6.383 -5.372 0.247 0.00 0.00 +0.147 A ATOM 27 C LIG 1 -6.322 -6.736 0.534 0.00 0.00 +0.037 A ATOM 28 C LIG 1 -7.191 -7.622 -0.103 0.00 0.00 -0.001 A BRANCH 23 29 ATOM 29 C LIG 1 -9.051 -8.092 -1.706 0.00 0.00 +0.041 C BRANCH 29 30 ATOM 30 C LIG 1 -8.564 -8.718 -3.058 0.00 0.00 +0.117 C ATOM 31 C LIG 1 -7.392 -9.677 -2.753 0.00 0.00 +0.016 C BRANCH 30 35 ATOM 32 C LIG 1 -7.784 -5.649 -6.000 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.748 -6.474 -5.562 0.00 0.00 -0.000 A ATOM 34 C LIG 1 -7.000 -7.465 -4.612 0.00 0.00 -0.004 A ATOM 35 C LIG 1 -8.288 -7.630 -4.102 0.00 0.00 -0.012 A ATOM 36 C LIG 1 -9.323 -6.804 -4.540 0.00 0.00 -0.004 A ATOM 37 C LIG 1 -9.071 -5.814 -5.490 0.00 0.00 -0.000 A ENDBRANCH 30 35 BRANCH 30 38 ATOM 38 C LIG 1 -9.639 -9.676 -3.686 0.00 0.00 +0.368 C ATOM 39 O LIG 1 -9.190 -10.652 -4.353 0.00 0.00 -0.245 OA ATOM 40 O LIG 1 -10.847 -9.369 -3.461 0.00 0.00 -0.245 OA ENDBRANCH 30 38 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 9 ENDMDL MODEL 3196 REMARK Name = DCSD003543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB ALA A 1 2.168 -1.040 0.263 0.00 0.00 +0.025 C ATOM 2 CA ALA A 1 0.965 -0.477 0.092 0.00 0.00 +0.153 C ENDROOT BRANCH 2 3 ATOM 3 N ALA A 1 0.042 -1.064 -0.722 0.00 0.00 -0.172 N ATOM 4 H ALA A 1 0.294 -1.931 -1.188 0.00 0.00 +0.000 HD ATOM 5 C UNK A 0 -1.223 -0.543 -0.949 0.00 0.00 +0.246 C ATOM 6 O UNK A 0 -1.678 0.490 -0.465 0.00 0.00 -0.273 OA ATOM 7 C UNK A 0 -2.046 -1.414 -1.862 0.00 0.00 +0.097 C ENDBRANCH 2 3 BRANCH 2 8 ATOM 8 C ALA A 1 0.621 0.847 0.811 0.00 0.00 +0.403 C ATOM 9 OXT ALA A 1 0.105 0.711 1.959 0.00 0.00 -0.239 OA ATOM 10 O ALA A 1 0.894 1.913 0.188 0.00 0.00 -0.239 OA ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 3197 REMARK Name = DCSD003544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.070 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.028 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.089 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.081 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.012 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 4.026 -2.218 -0.082 0.00 0.00 +0.101 C ATOM 8 N LIG 1 4.923 -2.695 -0.642 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 3 9 ATOM 9 N LIG 1 1.777 -1.110 4.088 0.00 0.00 -0.176 N ATOM 10 H LIG 1 1.289 -0.322 4.502 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 2.297 -2.018 5.028 0.00 0.00 +0.242 A ATOM 12 N LIG 1 2.955 -3.084 4.534 0.00 0.00 -0.199 NA ATOM 13 C LIG 1 3.440 -3.934 5.462 0.00 0.00 +0.194 A ATOM 14 C LIG 1 3.291 -3.752 6.822 0.00 0.00 +0.333 A ATOM 15 C LIG 1 2.597 -2.620 7.199 0.00 0.00 +0.179 A ATOM 16 N LIG 1 2.085 -1.729 6.326 0.00 0.00 -0.204 NA BRANCH 14 17 ATOM 17 N LIG 1 3.797 -4.639 7.806 0.00 0.00 +0.085 N ATOM 18 O LIG 1 4.954 -4.454 8.256 0.00 0.00 +0.042 OA ATOM 19 O LIG 1 3.075 -5.587 8.201 0.00 0.00 -0.576 OA ENDBRANCH 14 17 BRANCH 13 20 ATOM 20 S LIG 1 4.313 -5.349 4.800 0.00 0.00 +0.017 S BRANCH 20 21 ATOM 21 C LIG 1 5.510 -4.475 3.983 0.00 0.00 +0.140 C ATOM 22 N LIG 1 6.334 -3.882 3.422 0.00 0.00 -0.183 NA ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 9 11 ENDBRANCH 3 9 BRANCH 4 23 ATOM 23 N LIG 1 -0.337 0.103 2.617 0.00 0.00 -0.231 N ATOM 24 H LIG 1 -0.333 0.070 3.618 0.00 0.00 +0.000 HD BRANCH 23 25 ATOM 25 C LIG 1 -1.419 0.724 1.920 0.00 0.00 +0.142 C BRANCH 25 26 ATOM 26 C LIG 1 -2.432 1.310 2.861 0.00 0.00 +0.034 A ATOM 27 C LIG 1 -3.327 0.488 3.546 0.00 0.00 +0.139 A ATOM 28 C LIG 1 -4.261 1.049 4.418 0.00 0.00 +0.073 A ATOM 29 C LIG 1 -4.300 2.431 4.604 0.00 0.00 +0.142 A ATOM 30 C LIG 1 -3.404 3.252 3.919 0.00 0.00 +0.037 A ATOM 31 C LIG 1 -2.470 2.692 3.047 0.00 0.00 +0.004 A BRANCH 27 32 ATOM 32 O LIG 1 -3.302 -0.863 3.376 0.00 0.00 -0.472 OA ATOM 33 C LIG 1 -4.253 -1.627 4.115 0.00 0.00 +0.253 C ENDBRANCH 27 32 BRANCH 29 34 ATOM 34 O LIG 1 -5.211 2.978 5.453 0.00 0.00 -0.471 OA ATOM 35 C LIG 1 -6.097 2.080 6.122 0.00 0.00 +0.253 C ENDBRANCH 29 34 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 4 23 TORSDOF 11 ENDMDL MODEL 3198 REMARK Name = DCSD003545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.176 1.767 -1.291 0.00 0.00 +0.181 A ATOM 2 N LIG 1 -0.752 1.515 -0.308 0.00 0.00 -0.219 NA ATOM 3 C LIG 1 -0.649 0.445 0.420 0.00 0.00 +0.180 A ATOM 4 N LIG 1 0.530 -0.574 0.202 0.00 0.00 -0.277 N ATOM 5 C LIG 1 0.733 -1.752 1.046 0.00 0.00 +0.111 C ATOM 6 C LIG 1 -0.428 -2.723 0.914 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -1.625 -2.382 1.800 0.00 0.00 +0.009 C ATOM 8 C LIG 1 -2.406 -1.144 1.365 0.00 0.00 +0.071 C ATOM 9 C LIG 1 1.531 -0.229 -0.943 0.00 0.00 +0.303 A ATOM 10 O LIG 1 2.452 -0.994 -1.167 0.00 0.00 -0.263 OA ATOM 11 C LIG 1 -1.697 0.203 1.478 0.00 0.00 +0.201 C ATOM 12 C LIG 1 1.244 1.030 -1.653 0.00 0.00 +0.273 A ENDROOT BRANCH 1 15 ATOM 13 N LIG 1 -0.030 4.133 -1.224 0.00 0.00 -0.195 N ATOM 14 H LIG 1 0.137 4.007 -0.230 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -0.056 3.018 -2.037 0.00 0.00 +0.286 C ATOM 16 O LIG 1 -0.243 2.997 -3.248 0.00 0.00 -0.267 OA BRANCH 13 17 ATOM 17 C LIG 1 -0.230 5.473 -1.728 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 18 C LIG 1 1.798 6.859 -1.212 0.00 0.00 -0.000 A ATOM 19 C LIG 1 1.062 6.118 -2.138 0.00 0.00 -0.000 A ATOM 20 C LIG 1 1.528 5.977 -3.445 0.00 0.00 -0.000 A ATOM 21 C LIG 1 2.728 6.576 -3.827 0.00 0.00 +0.029 A ATOM 22 C LIG 1 3.463 7.317 -2.901 0.00 0.00 +0.140 A ATOM 23 F LIG 1 4.614 7.894 -3.268 0.00 0.00 -0.204 F ATOM 24 C LIG 1 2.998 7.458 -1.594 0.00 0.00 +0.029 A ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 1 15 BRANCH 11 25 ATOM 25 N LIG 1 -1.157 0.429 2.842 0.00 0.00 +0.455 N ATOM 26 H LIG 1 -0.476 -0.310 3.053 0.00 0.00 +0.000 HD ATOM 27 H LIG 1 -1.920 0.317 3.520 0.00 0.00 +0.000 HD ATOM 28 C LIG 1 -0.521 1.757 3.026 0.00 0.00 +0.271 C ENDBRANCH 11 25 BRANCH 12 29 ATOM 29 O LIG 1 2.104 1.391 -2.668 0.00 0.00 -0.280 OA ATOM 30 H LIG 1 1.821 2.226 -3.056 0.00 0.00 +0.000 HD ENDBRANCH 12 29 TORSDOF 5 ENDMDL MODEL 3199 REMARK Name = DCSD003546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.003 -3.043 4.377 0.00 0.00 +0.081 A ATOM 2 C LIG 1 1.989 -3.993 4.107 0.00 0.00 +0.084 A ATOM 3 C LIG 1 2.579 -4.044 2.844 0.00 0.00 -0.005 A ATOM 4 C LIG 1 3.638 -5.050 2.524 0.00 0.00 +0.032 C ATOM 5 C LIG 1 2.185 -3.147 1.852 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.199 -2.197 2.122 0.00 0.00 +0.035 A ATOM 7 C LIG 1 0.608 -2.146 3.385 0.00 0.00 +0.020 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 0.786 -1.258 1.083 0.00 0.00 +0.144 C ATOM 9 N LIG 1 -0.705 -1.163 0.559 0.00 0.00 -0.309 N ATOM 10 C LIG 1 -1.835 -1.924 1.059 0.00 0.00 +0.132 C ATOM 11 C LIG 1 -0.619 -0.267 -0.320 0.00 0.00 +0.079 C ATOM 12 C LIG 1 0.751 0.244 -0.413 0.00 0.00 +0.099 C ATOM 13 C LIG 1 1.067 1.213 -1.286 0.00 0.00 +0.021 C ATOM 14 C LIG 1 0.020 1.749 -2.145 0.00 0.00 +0.002 C ATOM 15 C LIG 1 -1.242 1.282 -2.060 0.00 0.00 +0.002 C ATOM 16 C LIG 1 -1.586 0.231 -1.108 0.00 0.00 +0.019 C ATOM 17 N LIG 1 1.571 -0.402 0.491 0.00 0.00 -0.227 NA ENDBRANCH 6 8 BRANCH 2 18 ATOM 18 N LIG 1 2.387 -4.895 5.100 0.00 0.00 -0.178 N ATOM 19 H LIG 1 3.358 -5.217 5.050 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 1.622 -5.413 6.154 0.00 0.00 +0.246 C ATOM 21 O LIG 1 0.453 -5.149 6.412 0.00 0.00 -0.273 OA BRANCH 20 22 ATOM 22 C LIG 1 2.445 -6.369 7.009 0.00 0.00 +0.087 C BRANCH 22 23 ATOM 23 C LIG 1 1.673 -6.973 8.180 0.00 0.00 +0.010 C ATOM 24 C LIG 1 2.523 -7.922 9.013 0.00 0.00 +0.001 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 2 18 BRANCH 1 25 ATOM 25 N LIG 1 0.390 -2.972 5.648 0.00 0.00 -0.232 N ATOM 26 H LIG 1 0.882 -3.392 6.412 0.00 0.00 +0.000 HD BRANCH 25 27 ATOM 27 C LIG 1 -0.871 -2.336 5.865 0.00 0.00 +0.139 C BRANCH 27 31 ATOM 28 C LIG 1 -2.664 -3.545 9.571 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -3.332 -3.769 8.367 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -2.749 -3.376 7.162 0.00 0.00 -0.003 A ATOM 31 C LIG 1 -1.499 -2.759 7.161 0.00 0.00 -0.001 A ATOM 32 C LIG 1 -0.831 -2.534 8.365 0.00 0.00 -0.003 A ATOM 33 C LIG 1 -1.414 -2.927 9.570 0.00 0.00 -0.000 A BRANCH 28 35 ATOM 34 C LIG 1 -3.050 -5.220 11.360 0.00 0.00 +0.068 A ATOM 35 C LIG 1 -3.269 -3.952 10.820 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -4.088 -3.042 11.488 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -4.688 -3.399 12.696 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.469 -4.667 13.235 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -3.650 -5.577 12.567 0.00 0.00 +0.010 A BRANCH 34 40 ATOM 40 C LIG 1 -2.216 -6.183 10.704 0.00 0.00 +0.100 C ATOM 41 N LIG 1 -1.540 -6.963 10.172 0.00 0.00 -0.191 NA ENDBRANCH 34 40 ENDBRANCH 28 35 ENDBRANCH 27 31 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 9 ENDMDL MODEL 3200 REMARK Name = DCSD003547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.142 A ATOM 3 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.074 A ATOM 4 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.145 A ATOM 5 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.068 A ATOM 6 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.145 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.074 A ATOM 8 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.142 A ATOM 9 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.037 A ATOM 10 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.012 A ENDROOT BRANCH 2 11 ATOM 11 O LIG 1 -0.089 0.260 -0.010 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 -1.427 0.507 0.419 0.00 0.00 +0.253 C ENDBRANCH 2 11 BRANCH 4 13 ATOM 13 O LIG 1 -0.936 -4.285 1.002 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.770 -4.912 0.033 0.00 0.00 +0.253 C ENDBRANCH 4 13 BRANCH 6 15 ATOM 15 O LIG 1 0.953 -6.048 0.618 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 1.004 -6.353 2.009 0.00 0.00 +0.253 C ENDBRANCH 6 15 BRANCH 8 17 ATOM 17 O LIG 1 5.136 -4.613 -1.071 0.00 0.00 -0.471 OA ATOM 18 C LIG 1 5.530 -5.982 -0.994 0.00 0.00 +0.253 C ENDBRANCH 8 17 TORSDOF 4 ENDMDL MODEL 3201 REMARK Name = DCSD003548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.062 -1.482 0.957 0.00 0.00 -0.311 N ATOM 2 C LIG 1 1.452 -1.607 0.526 0.00 0.00 +0.120 A ATOM 3 N LIG 1 1.846 -0.623 -0.228 0.00 0.00 -0.231 NA ATOM 4 C LIG 1 0.727 0.179 -0.358 0.00 0.00 +0.094 A ATOM 5 C LIG 1 0.589 1.327 -1.036 0.00 0.00 -0.003 C ATOM 6 C LIG 1 1.709 1.959 -1.812 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -0.728 2.074 -1.064 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -1.832 1.419 -0.280 0.00 0.00 +0.035 C ATOM 9 C LIG 1 -1.728 0.274 0.408 0.00 0.00 +0.022 C ATOM 10 C LIG 1 -0.425 -0.388 0.388 0.00 0.00 +0.079 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.139 2.083 -0.259 0.00 0.00 +0.144 C ATOM 12 N LIG 1 -3.759 2.546 1.115 0.00 0.00 -0.309 N ATOM 13 C LIG 1 -3.127 2.368 2.407 0.00 0.00 +0.132 C ATOM 14 C LIG 1 -4.849 3.058 0.750 0.00 0.00 +0.079 C ATOM 15 C LIG 1 -4.999 2.975 -0.706 0.00 0.00 +0.099 C ATOM 16 C LIG 1 -6.091 3.462 -1.315 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -7.129 4.076 -0.500 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -6.995 4.153 0.839 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -5.807 3.624 1.502 0.00 0.00 +0.019 C ATOM 20 N LIG 1 -3.899 2.357 -1.271 0.00 0.00 -0.227 NA ENDBRANCH 8 11 BRANCH 1 21 ATOM 21 C LIG 1 -0.714 -2.470 1.799 0.00 0.00 +0.134 C BRANCH 21 25 ATOM 22 C LIG 1 -3.960 -4.241 -0.374 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -4.207 -3.563 0.820 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -3.151 -2.987 1.526 0.00 0.00 -0.002 A ATOM 25 C LIG 1 -1.848 -3.089 1.039 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.601 -3.767 -0.155 0.00 0.00 -0.002 A ATOM 27 C LIG 1 -2.656 -4.343 -0.861 0.00 0.00 -0.000 A BRANCH 22 29 ATOM 28 C LIG 1 -5.755 -4.129 -2.083 0.00 0.00 +0.068 A ATOM 29 C LIG 1 -5.055 -4.838 -1.108 0.00 0.00 +0.010 A ATOM 30 C LIG 1 -5.404 -6.157 -0.819 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -6.454 -6.767 -1.505 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -7.155 -6.058 -2.480 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.805 -4.738 -2.769 0.00 0.00 +0.010 A BRANCH 28 34 ATOM 34 C LIG 1 -5.427 -2.772 -2.408 0.00 0.00 +0.100 C ATOM 35 N LIG 1 -5.160 -1.674 -2.671 0.00 0.00 -0.191 NA ENDBRANCH 28 34 ENDBRANCH 22 29 ENDBRANCH 21 25 ENDBRANCH 1 21 BRANCH 2 36 ATOM 36 C LIG 1 2.305 -2.745 0.958 0.00 0.00 +0.064 C BRANCH 36 37 ATOM 37 C LIG 1 3.015 -2.435 2.273 0.00 0.00 +0.008 C ATOM 38 C LIG 1 3.938 -3.560 2.720 0.00 0.00 +0.001 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 7 ENDMDL MODEL 3202 REMARK Name = DCSD003549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 8.749 6.831 2.827 0.00 0.00 -0.158 N ATOM 2 H LIG 1 9.233 5.942 2.930 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 7.490 6.790 2.207 0.00 0.00 +0.348 C ATOM 4 O LIG 1 6.769 7.761 2.000 0.00 0.00 -0.248 OA ATOM 5 N LIG 1 7.168 5.457 1.853 0.00 0.00 -0.161 N ATOM 6 H LIG 1 7.873 4.751 2.091 0.00 0.00 +0.000 HD ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 6.021 4.976 1.222 0.00 0.00 +0.075 A ATOM 8 C LIG 1 5.890 3.613 0.956 0.00 0.00 +0.016 A ATOM 9 C LIG 1 4.743 3.132 0.325 0.00 0.00 -0.003 A ATOM 10 C LIG 1 3.726 4.014 -0.040 0.00 0.00 -0.022 A ATOM 11 C LIG 1 3.856 5.378 0.227 0.00 0.00 -0.003 A ATOM 12 C LIG 1 5.003 5.858 0.858 0.00 0.00 +0.016 A BRANCH 10 13 ATOM 13 C LIG 1 2.485 3.495 -0.722 0.00 0.00 +0.030 C BRANCH 13 14 ATOM 14 C LIG 1 1.365 3.095 0.248 0.00 0.00 +0.052 C BRANCH 14 15 ATOM 15 C LIG 1 1.757 2.019 1.259 0.00 0.00 +0.220 C BRANCH 15 16 ATOM 16 N LIG 1 2.149 0.762 0.620 0.00 0.00 -0.096 N ATOM 17 H LIG 1 2.124 0.697 -0.395 0.00 0.00 +0.000 HD BRANCH 16 18 ATOM 18 C LIG 1 2.561 -0.362 1.350 0.00 0.00 +0.455 C ATOM 19 N LIG 1 2.926 -1.548 0.682 0.00 0.00 +0.039 N ATOM 20 H LIG 1 3.218 -2.336 1.259 0.00 0.00 +0.000 HD ATOM 21 C LIG 1 2.942 -1.796 -0.735 0.00 0.00 +0.504 C ATOM 22 O LIG 1 2.625 -0.968 -1.578 0.00 0.00 -0.206 OA BRANCH 18 23 ATOM 23 N LIG 1 2.609 -0.306 2.755 0.00 0.00 +0.039 N ATOM 24 H LIG 1 2.334 0.575 3.188 0.00 0.00 +0.000 HD ATOM 25 C LIG 1 3.001 -1.343 3.672 0.00 0.00 +0.504 C ATOM 26 O LIG 1 3.360 -2.461 3.328 0.00 0.00 -0.206 OA BRANCH 25 27 ATOM 27 O LIG 1 2.912 -0.897 4.958 0.00 0.00 -0.428 OA BRANCH 27 28 ATOM 28 C LIG 1 3.278 -1.844 5.968 0.00 0.00 +0.139 C ATOM 29 C LIG 1 2.345 -3.050 5.866 0.00 0.00 +0.044 C ATOM 30 C LIG 1 3.120 -1.156 7.322 0.00 0.00 +0.044 C ATOM 31 C LIG 1 4.731 -2.259 5.742 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 18 23 BRANCH 21 32 ATOM 32 O LIG 1 3.358 -3.070 -0.990 0.00 0.00 -0.428 OA BRANCH 32 33 ATOM 33 C LIG 1 3.417 -3.437 -2.372 0.00 0.00 +0.139 C ATOM 34 C LIG 1 2.015 -3.315 -2.968 0.00 0.00 +0.044 C ATOM 35 C LIG 1 3.906 -4.881 -2.444 0.00 0.00 +0.044 C ATOM 36 C LIG 1 4.394 -2.502 -3.083 0.00 0.00 +0.044 C ENDBRANCH 32 33 ENDBRANCH 21 32 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 1 38 ATOM 37 C LIG 1 10.689 7.859 3.922 0.00 0.00 +0.085 A ATOM 38 C LIG 1 9.436 7.961 3.330 0.00 0.00 +0.109 A ATOM 39 C LIG 1 8.863 9.219 3.238 0.00 0.00 +0.117 A ATOM 40 N LIG 1 9.447 10.352 3.689 0.00 0.00 -0.241 NA ATOM 41 C LIG 1 10.665 10.213 4.260 0.00 0.00 +0.100 A ATOM 42 C LIG 1 11.322 9.002 4.399 0.00 0.00 +0.038 A BRANCH 37 43 ATOM 43 N LIG 1 11.334 6.609 4.051 0.00 0.00 -0.227 N ATOM 44 H LIG 1 11.928 6.326 3.296 0.00 0.00 +0.000 HD BRANCH 43 45 ATOM 45 C LIG 1 11.169 5.766 5.193 0.00 0.00 +0.132 C BRANCH 45 46 ATOM 46 C LIG 1 12.560 5.440 5.822 0.00 0.00 +0.003 A ATOM 47 C LIG 1 13.719 5.986 5.270 0.00 0.00 -0.002 A ATOM 48 C LIG 1 14.962 5.695 5.831 0.00 0.00 -0.000 A ATOM 49 C LIG 1 15.047 4.859 6.944 0.00 0.00 +0.000 A ATOM 50 C LIG 1 13.888 4.314 7.497 0.00 0.00 -0.000 A ATOM 51 C LIG 1 12.645 4.604 6.935 0.00 0.00 -0.002 A ENDBRANCH 45 46 BRANCH 45 52 ATOM 52 C LIG 1 10.232 6.588 6.133 0.00 0.00 +0.003 A ATOM 53 C LIG 1 10.780 7.457 7.076 0.00 0.00 -0.002 A ATOM 54 C LIG 1 9.943 8.193 7.916 0.00 0.00 -0.000 A ATOM 55 C LIG 1 8.559 8.058 7.812 0.00 0.00 +0.000 A ATOM 56 C LIG 1 8.011 7.189 6.869 0.00 0.00 -0.000 A ATOM 57 C LIG 1 8.847 6.454 6.029 0.00 0.00 -0.002 A ENDBRANCH 45 52 BRANCH 45 61 ATOM 58 C LIG 1 9.506 1.933 3.978 0.00 0.00 +0.000 A ATOM 59 C LIG 1 10.291 2.667 3.088 0.00 0.00 -0.000 A ATOM 60 C LIG 1 10.824 3.896 3.478 0.00 0.00 -0.002 A ATOM 61 C LIG 1 10.572 4.391 4.758 0.00 0.00 +0.003 A ATOM 62 C LIG 1 9.787 3.657 5.647 0.00 0.00 -0.002 A ATOM 63 C LIG 1 9.254 2.428 5.258 0.00 0.00 -0.000 A ENDBRANCH 45 61 ENDBRANCH 43 45 ENDBRANCH 37 43 ENDBRANCH 1 38 TORSDOF 17 ENDMDL MODEL 3203 REMARK Name = DCSD003550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.554 -5.126 -5.929 0.00 0.00 +0.251 C ATOM 2 O LIG 1 -2.183 -5.252 -4.900 0.00 0.00 -0.277 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.863 -5.852 -7.210 0.00 0.00 +0.201 C ATOM 4 N LIG 1 -1.355 -7.025 -7.445 0.00 0.00 -0.076 NA BRANCH 3 5 ATOM 5 C LIG 1 -2.798 -5.227 -8.188 0.00 0.00 +0.196 A ATOM 6 N LIG 1 -3.075 -5.865 -9.325 0.00 0.00 -0.185 NA ATOM 7 S LIG 1 -4.141 -4.877 -10.154 0.00 0.00 +0.053 S ATOM 8 C LIG 1 -4.141 -3.681 -8.924 0.00 0.00 +0.219 A ATOM 9 N LIG 1 -3.367 -3.996 -7.909 0.00 0.00 -0.199 NA BRANCH 8 10 ATOM 10 N LIG 1 -4.881 -2.551 -9.045 0.00 0.00 -0.098 N ATOM 11 H LIG 1 -5.501 -2.393 -9.848 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -4.926 -1.850 -8.295 0.00 0.00 +0.000 HD ENDBRANCH 8 10 ENDBRANCH 3 5 BRANCH 4 13 ATOM 13 O LIG 1 -0.538 -7.462 -6.393 0.00 0.00 -0.373 OA ATOM 14 C LIG 1 -0.028 -8.742 -6.732 0.00 0.00 +0.288 C ENDBRANCH 4 13 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 S LIG 1 -0.159 -4.141 -6.263 0.00 0.00 -0.018 S BRANCH 15 20 ATOM 16 C LIG 1 -2.354 0.464 -2.547 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -2.599 -0.615 -3.402 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.515 -1.311 -3.980 0.00 0.00 +0.088 A ATOM 19 N LIG 1 -1.605 -2.394 -4.841 0.00 0.00 -0.232 NA ATOM 20 C LIG 1 -0.399 -2.787 -5.181 0.00 0.00 +0.143 A ATOM 21 S LIG 1 0.907 -1.909 -4.510 0.00 0.00 -0.060 S ATOM 22 C LIG 1 -0.214 -0.896 -3.678 0.00 0.00 +0.049 A ATOM 23 C LIG 1 0.039 0.186 -2.821 0.00 0.00 +0.008 A ATOM 24 C LIG 1 -1.051 0.858 -2.262 0.00 0.00 +0.001 A ENDBRANCH 15 20 ENDBRANCH 1 15 TORSDOF 6 ENDMDL MODEL 3204 REMARK Name = DCSD003551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.164 N ATOM 2 H LIG 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 4 O LIG 1 -1.798 0.854 2.478 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.145 C BRANCH 5 9 ATOM 6 C LIG 1 -6.409 -1.923 4.375 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -5.732 -1.966 5.594 0.00 0.00 -0.000 A ATOM 8 C LIG 1 -4.651 -1.115 5.822 0.00 0.00 -0.003 A ATOM 9 C LIG 1 -4.246 -0.220 4.832 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -4.923 -0.177 3.613 0.00 0.00 -0.003 A ATOM 11 C LIG 1 -6.004 -1.028 3.385 0.00 0.00 -0.000 A ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 12 ATOM 12 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 0.562 -0.397 2.073 0.00 0.00 +0.138 C ATOM 14 C LIG 1 -0.347 -1.018 1.014 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.855 -1.198 2.208 0.00 0.00 +0.044 C ATOM 16 C LIG 1 0.867 1.063 1.740 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 3205 REMARK Name = DCSD003552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.667 -1.303 4.706 0.00 0.00 -0.168 N ATOM 2 H LIG 1 -1.292 -0.624 5.361 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.112 -1.368 3.445 0.00 0.00 +0.421 C ATOM 4 O LIG 1 -1.456 -2.132 2.549 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.753 -2.148 5.148 0.00 0.00 +0.135 C BRANCH 5 6 ATOM 6 C LIG 1 -2.222 -3.431 5.778 0.00 0.00 +0.129 C BRANCH 6 7 ATOM 7 C LIG 1 -1.376 -3.160 6.950 0.00 0.00 +0.075 C ATOM 8 N LIG 1 -0.709 -2.948 7.875 0.00 0.00 -0.196 NA ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 9 ATOM 9 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 9 10 ATOM 10 C LIG 1 0.561 -0.399 2.072 0.00 0.00 +0.138 C ATOM 11 C LIG 1 1.204 -1.760 1.812 0.00 0.00 +0.044 C ATOM 12 C LIG 1 1.627 0.691 2.157 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -0.465 -0.065 0.989 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 5 ENDMDL MODEL 3206 REMARK Name = DCSD003553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.154 -0.171 -1.167 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.240 1.264 -1.192 0.00 0.00 -0.168 N ATOM 3 H LIG 1 -0.592 1.792 -0.610 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -2.150 1.970 -1.958 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -2.989 1.475 -2.703 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.980 3.312 -1.763 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.862 4.166 -2.499 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -2.645 3.920 -3.991 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -2.515 5.608 -2.136 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -4.301 3.842 -2.097 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -0.195 -0.707 -2.222 0.00 0.00 +0.154 C BRANCH 11 12 ATOM 12 C LIG 1 1.220 -0.189 -1.998 0.00 0.00 +0.442 C ATOM 13 N LIG 1 1.968 -0.879 -1.189 0.00 0.00 +0.211 NA BRANCH 12 14 ATOM 14 N LIG 1 1.556 0.967 -2.665 0.00 0.00 +0.215 N ATOM 15 H LIG 1 2.477 1.378 -2.563 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 0.897 1.450 -3.267 0.00 0.00 +0.000 HD ENDBRANCH 12 14 BRANCH 13 17 ATOM 17 O LIG 1 3.228 -0.285 -1.073 0.00 0.00 -0.011 OA ATOM 18 H LIG 1 3.672 -0.889 -0.455 0.00 0.00 +0.000 HD ENDBRANCH 13 17 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 3207 REMARK Name = DCSD003554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.850 -0.333 -2.624 0.00 0.00 +0.115 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 4.012 1.321 -1.138 0.00 0.00 +0.000 A ATOM 3 C LIG 1 4.070 0.151 -1.896 0.00 0.00 -0.005 A ATOM 4 C LIG 1 5.262 -0.568 -1.978 0.00 0.00 +0.000 A ATOM 5 C LIG 1 6.396 -0.118 -1.302 0.00 0.00 +0.037 A ATOM 6 C LIG 1 6.338 1.051 -0.544 0.00 0.00 +0.139 A ATOM 7 C LIG 1 5.146 1.771 -0.462 0.00 0.00 +0.037 A BRANCH 6 8 ATOM 8 O LIG 1 7.445 1.491 0.114 0.00 0.00 -0.471 OA ATOM 9 C LIG 1 8.631 0.708 -0.013 0.00 0.00 +0.253 C ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 N LIG 1 1.881 -0.941 -1.720 0.00 0.00 -0.215 NA ATOM 11 H LIG 1 2.174 -1.897 -1.512 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 0.554 -0.961 -2.312 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -0.406 -1.643 -1.322 0.00 0.00 +0.018 C ATOM 14 C LIG 1 0.580 -1.780 -3.610 0.00 0.00 +0.018 C BRANCH 12 15 ATOM 15 C LIG 1 0.063 0.477 -2.572 0.00 0.00 +0.130 C BRANCH 15 16 ATOM 16 C LIG 1 -1.440 0.769 -2.711 0.00 0.00 +0.366 C ATOM 17 O LIG 1 -1.899 1.547 -1.824 0.00 0.00 -0.246 OA ATOM 18 O LIG 1 -2.035 0.227 -3.680 0.00 0.00 -0.246 OA ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 3208 REMARK Name = DCSD003555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.502 5.381 -1.497 0.00 0.00 +0.000 A ATOM 2 C LIG 1 6.153 5.786 -0.208 0.00 0.00 +0.000 A ATOM 3 C LIG 1 5.252 5.029 0.540 0.00 0.00 +0.000 A ATOM 4 C LIG 1 4.699 3.868 0.000 0.00 0.00 +0.000 A ATOM 5 C LIG 1 5.049 3.463 -1.288 0.00 0.00 +0.000 A ATOM 6 C LIG 1 5.950 4.220 -2.037 0.00 0.00 +0.000 A ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 9.140 7.538 -2.862 0.00 0.00 +0.000 N ATOM 8 H LIG 1 8.816 7.351 -3.807 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 8.471 6.940 -1.786 0.00 0.00 +0.000 C ATOM 10 O LIG 1 8.790 7.108 -0.611 0.00 0.00 +0.000 OA ATOM 11 N LIG 1 7.404 6.139 -2.245 0.00 0.00 +0.000 N ATOM 12 H LIG 1 7.275 6.109 -3.261 0.00 0.00 +0.000 HD BRANCH 7 18 ATOM 13 C LIG 1 10.940 8.980 -3.883 0.00 0.00 +0.000 C ATOM 14 N LIG 1 11.996 9.721 -3.124 0.00 0.00 +0.000 N ATOM 15 N LIG 1 11.884 9.571 -1.784 0.00 0.00 +0.000 NA ATOM 16 C LIG 1 10.802 8.747 -1.588 0.00 0.00 +0.000 C ATOM 17 C LIG 1 13.060 10.523 -3.721 0.00 0.00 +0.000 C ATOM 18 C LIG 1 10.214 8.368 -2.726 0.00 0.00 +0.000 C BRANCH 13 19 ATOM 19 N LIG 1 10.088 9.816 -4.719 0.00 0.00 +0.000 NA ATOM 20 H LIG 1 9.458 10.354 -4.124 0.00 0.00 +0.000 HD BRANCH 19 21 ATOM 21 C LIG 1 9.303 9.005 -5.638 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C LIG 1 8.725 9.899 -6.780 0.00 0.00 +0.000 A ATOM 23 C LIG 1 9.022 11.262 -6.815 0.00 0.00 +0.000 A ATOM 24 C LIG 1 8.505 12.061 -7.835 0.00 0.00 +0.000 A ATOM 25 C LIG 1 7.693 11.499 -8.819 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.396 10.136 -8.784 0.00 0.00 +0.000 A ATOM 27 C LIG 1 7.912 9.336 -7.764 0.00 0.00 +0.000 A ENDBRANCH 21 22 BRANCH 21 28 ATOM 28 C LIG 1 10.312 7.924 -6.137 0.00 0.00 +0.000 A ATOM 29 C LIG 1 11.077 8.159 -7.280 0.00 0.00 +0.000 A ATOM 30 C LIG 1 11.979 7.194 -7.726 0.00 0.00 +0.000 A ATOM 31 C LIG 1 12.116 5.992 -7.031 0.00 0.00 +0.000 A ATOM 32 C LIG 1 11.351 5.757 -5.888 0.00 0.00 +0.000 A ATOM 33 C LIG 1 10.449 6.722 -5.442 0.00 0.00 +0.000 A ENDBRANCH 21 28 BRANCH 21 37 ATOM 34 C LIG 1 5.844 7.355 -3.578 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.391 8.569 -3.161 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.500 9.097 -3.822 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.062 8.412 -4.899 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.514 7.199 -5.316 0.00 0.00 +0.000 A ATOM 39 C LIG 1 6.406 6.670 -4.655 0.00 0.00 +0.000 A ENDBRANCH 21 37 ENDBRANCH 19 21 ENDBRANCH 13 19 ENDBRANCH 7 18 ENDBRANCH 1 11 BRANCH 4 40 ATOM 40 C LIG 1 3.723 3.048 0.811 0.00 0.00 +0.000 C BRANCH 40 41 ATOM 41 C LIG 1 2.271 3.494 0.590 0.00 0.00 +0.000 C BRANCH 41 42 ATOM 42 O LIG 1 1.961 3.407 -0.801 0.00 0.00 +0.000 OA BRANCH 42 43 ATOM 43 SI LIG 1 0.668 4.278 -1.412 0.00 0.00 +0.000 Si ATOM 44 C LIG 1 -0.966 3.419 -1.050 0.00 0.00 +0.000 C ATOM 45 C LIG 1 0.620 5.982 -0.609 0.00 0.00 +0.000 C BRANCH 43 46 ATOM 46 C LIG 1 0.821 4.515 -3.271 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -0.387 5.314 -3.807 0.00 0.00 +0.000 C ATOM 48 C LIG 1 0.865 3.144 -3.982 0.00 0.00 +0.000 C ATOM 49 C LIG 1 2.116 5.290 -3.605 0.00 0.00 +0.000 C ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 41 42 BRANCH 41 50 ATOM 50 C LIG 1 1.265 2.656 1.385 0.00 0.00 +0.000 C BRANCH 50 51 ATOM 51 N LIG 1 0.986 1.385 0.717 0.00 0.00 +0.330 N ATOM 52 H LIG 1 1.443 1.183 -0.169 0.00 0.00 +0.000 HD BRANCH 51 53 ATOM 53 C LIG 1 0.111 0.426 1.249 0.00 0.00 +0.000 C ATOM 54 N LIG 1 -0.542 0.664 2.475 0.00 0.00 +0.330 N ATOM 55 H LIG 1 -0.349 1.549 2.941 0.00 0.00 +0.000 HD ATOM 56 C LIG 1 -1.464 -0.198 3.168 0.00 0.00 +0.000 C ATOM 57 O LIG 1 -1.812 -1.297 2.759 0.00 0.00 +0.000 OA BRANCH 53 58 ATOM 58 N LIG 1 -0.115 -0.777 0.556 0.00 0.00 +0.330 N ATOM 59 H LIG 1 -0.759 -1.440 0.986 0.00 0.00 +0.000 HD ATOM 60 C LIG 1 0.453 -1.200 -0.696 0.00 0.00 +0.000 C ATOM 61 O LIG 1 1.244 -0.532 -1.349 0.00 0.00 +0.000 OA BRANCH 60 62 ATOM 62 O LIG 1 -0.015 -2.435 -1.037 0.00 0.00 +0.000 OA BRANCH 62 63 ATOM 63 C LIG 1 0.480 -2.967 -2.270 0.00 0.00 +0.000 C ATOM 64 C LIG 1 0.075 -2.025 -3.403 0.00 0.00 +0.000 C ATOM 65 C LIG 1 -0.152 -4.343 -2.464 0.00 0.00 +0.000 C ATOM 66 C LIG 1 2.001 -3.081 -2.174 0.00 0.00 +0.000 C ENDBRANCH 62 63 ENDBRANCH 60 62 ENDBRANCH 53 58 BRANCH 56 67 ATOM 67 O LIG 1 -1.881 0.387 4.327 0.00 0.00 +0.000 OA BRANCH 67 68 ATOM 68 C LIG 1 -2.804 -0.378 5.109 0.00 0.00 +0.000 C ATOM 69 C LIG 1 -4.060 -0.623 4.275 0.00 0.00 +0.000 C ATOM 70 C LIG 1 -3.138 0.439 6.356 0.00 0.00 +0.000 C ATOM 71 C LIG 1 -2.138 -1.698 5.493 0.00 0.00 +0.000 C ENDBRANCH 67 68 ENDBRANCH 56 67 ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 41 50 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 20 ENDMDL MODEL 3209 REMARK Name = DCSD003556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.830 0.529 0.127 0.00 0.00 +0.130 C ATOM 2 N LIG 1 0.156 -0.613 -0.167 0.00 0.00 -0.242 N ATOM 3 C LIG 1 -1.131 -0.961 0.407 0.00 0.00 +0.157 C ATOM 4 S LIG 1 -2.276 0.409 0.131 0.00 0.00 -0.114 S ATOM 5 C LIG 1 -1.266 1.591 1.087 0.00 0.00 +0.089 C ATOM 6 C LIG 1 -1.173 -2.109 -0.625 0.00 0.00 +0.201 C ATOM 7 C LIG 1 0.299 -1.713 -0.938 0.00 0.00 +0.253 C ATOM 8 O LIG 1 1.188 -2.144 -1.634 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 0.224 1.566 0.753 0.00 0.00 +0.064 C ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 -1.319 -3.439 -0.039 0.00 0.00 -0.190 N ATOM 11 H LIG 1 -0.507 -3.829 0.415 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 -2.499 -4.129 -0.079 0.00 0.00 +0.288 C ATOM 13 O LIG 1 -3.574 -3.816 -0.565 0.00 0.00 -0.267 OA BRANCH 12 14 ATOM 14 C LIG 1 -2.385 -5.473 0.591 0.00 0.00 +0.193 C ATOM 15 N LIG 1 -2.039 -6.520 -0.096 0.00 0.00 -0.077 NA BRANCH 14 16 ATOM 16 C LIG 1 -2.684 -5.580 2.044 0.00 0.00 +0.125 A ATOM 17 N LIG 1 -3.055 -4.452 2.749 0.00 0.00 -0.220 NA ATOM 18 C LIG 1 -3.265 -4.784 4.004 0.00 0.00 +0.190 A ATOM 19 S LIG 1 -3.032 -6.436 4.405 0.00 0.00 -0.038 S ATOM 20 C LIG 1 -2.617 -6.750 2.771 0.00 0.00 +0.109 A ATOM 21 CL LIG 1 -2.201 -8.330 2.267 0.00 0.00 -0.073 Cl BRANCH 18 22 ATOM 22 N LIG 1 -3.643 -3.966 5.035 0.00 0.00 -0.117 N ATOM 23 H LIG 1 -3.754 -4.433 5.954 0.00 0.00 +0.000 HD ATOM 24 C LIG 1 -3.904 -2.581 5.028 0.00 0.00 +0.427 C ATOM 25 O LIG 1 -3.835 -1.834 4.060 0.00 0.00 -0.224 OA BRANCH 24 26 ATOM 26 O LIG 1 -4.255 -2.162 6.284 0.00 0.00 -0.441 OA BRANCH 26 27 ATOM 27 C LIG 1 -4.548 -0.767 6.423 0.00 0.00 +0.138 C ATOM 28 C LIG 1 -3.303 0.032 6.041 0.00 0.00 +0.044 C ATOM 29 C LIG 1 -4.919 -0.518 7.883 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -5.719 -0.423 5.504 0.00 0.00 +0.044 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 18 22 ENDBRANCH 14 16 BRANCH 15 31 ATOM 31 O LIG 1 -1.809 -6.206 -1.443 0.00 0.00 -0.373 OA ATOM 32 C LIG 1 -1.438 -7.398 -2.117 0.00 0.00 +0.288 C ENDBRANCH 15 31 ENDBRANCH 12 14 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 2.228 0.614 -0.322 0.00 0.00 +0.355 C ATOM 34 O LIG 1 2.625 1.439 -1.124 0.00 0.00 -0.243 OA BRANCH 33 35 ATOM 35 O LIG 1 2.939 -0.356 0.304 0.00 0.00 -0.440 OA BRANCH 35 36 ATOM 36 C LIG 1 4.330 -0.402 -0.031 0.00 0.00 +0.235 C BRANCH 36 38 ATOM 37 C LIG 1 5.247 -1.368 2.094 0.00 0.00 +0.002 A ATOM 38 C LIG 1 4.981 -1.517 0.733 0.00 0.00 +0.021 A ATOM 39 C LIG 1 5.322 -2.703 0.082 0.00 0.00 +0.002 A ATOM 40 C LIG 1 5.928 -3.739 0.792 0.00 0.00 +0.037 A ATOM 41 C LIG 1 6.193 -3.590 2.153 0.00 0.00 +0.139 A ATOM 42 C LIG 1 5.853 -2.404 2.804 0.00 0.00 +0.037 A BRANCH 41 43 ATOM 43 O LIG 1 6.785 -4.601 2.846 0.00 0.00 -0.471 OA ATOM 44 C LIG 1 7.107 -5.785 2.119 0.00 0.00 +0.253 C ENDBRANCH 41 43 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 1 33 BRANCH 9 45 ATOM 45 C LIG 1 0.923 2.832 1.186 0.00 0.00 +0.348 C BRANCH 45 46 ATOM 46 N LIG 1 0.797 2.975 2.623 0.00 0.00 -0.156 NA ATOM 47 C LIG 1 0.179 4.057 3.114 0.00 0.00 +0.290 C ATOM 48 C LIG 1 0.043 4.219 4.485 0.00 0.00 +0.073 C ATOM 49 C LIG 1 0.559 3.241 5.330 0.00 0.00 +0.009 C ATOM 50 C LIG 1 1.197 2.127 4.793 0.00 0.00 +0.073 C ATOM 51 C LIG 1 1.303 2.018 3.414 0.00 0.00 +0.290 C BRANCH 49 52 ATOM 52 C LIG 1 0.428 3.386 6.808 0.00 0.00 +0.136 C BRANCH 52 53 ATOM 53 N LIG 1 -0.587 2.522 7.356 0.00 0.00 -0.126 NA ATOM 54 H LIG 1 -0.683 1.590 6.991 0.00 0.00 +0.000 HD ATOM 55 H LIG 1 -1.039 2.784 8.216 0.00 0.00 +0.000 HD ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 45 46 ENDBRANCH 9 45 TORSDOF 16 ENDMDL MODEL 3210 REMARK Name = DCSD003557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.435 -0.060 -2.028 0.00 0.00 +0.421 C ATOM 2 O LIG 1 2.100 0.790 -2.847 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 1.602 -0.673 -1.117 0.00 0.00 -0.168 N ATOM 4 H LIG 1 2.004 -1.364 -0.490 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 3.706 -0.541 -1.887 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 4.685 0.011 -2.775 0.00 0.00 +0.237 C BRANCH 6 8 ATOM 7 C LIG 1 5.206 2.464 -2.757 0.00 0.00 +0.006 A ATOM 8 C LIG 1 5.301 1.219 -2.134 0.00 0.00 +0.022 A ATOM 9 C LIG 1 5.970 1.099 -0.916 0.00 0.00 +0.006 A ATOM 10 C LIG 1 6.543 2.223 -0.320 0.00 0.00 +0.075 A ATOM 11 C LIG 1 6.447 3.467 -0.943 0.00 0.00 +0.290 A ATOM 12 C LIG 1 5.779 3.587 -2.162 0.00 0.00 +0.075 A BRANCH 11 13 ATOM 13 N LIG 1 7.030 4.611 -0.337 0.00 0.00 +0.081 N ATOM 14 O LIG 1 7.626 4.481 0.759 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 6.933 5.721 -0.914 0.00 0.00 -0.576 OA ENDBRANCH 11 13 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 16 ATOM 16 C LIG 1 0.190 -0.389 -1.003 0.00 0.00 +0.123 C BRANCH 16 17 ATOM 17 C LIG 1 -0.103 0.740 -0.018 0.00 0.00 +0.050 C BRANCH 17 18 ATOM 18 C LIG 1 0.531 2.050 -0.419 0.00 0.00 -0.020 A ATOM 19 C LIG 1 -0.168 2.943 -1.230 0.00 0.00 -0.004 A ATOM 20 C LIG 1 0.418 4.154 -1.601 0.00 0.00 +0.006 A ATOM 21 C LIG 1 1.703 4.470 -1.160 0.00 0.00 +0.035 A ATOM 22 BR LIG 1 2.498 6.110 -1.662 0.00 0.00 -0.049 Br ATOM 23 C LIG 1 2.402 3.577 -0.349 0.00 0.00 +0.006 A ATOM 24 C LIG 1 1.816 2.366 0.022 0.00 0.00 -0.004 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 7 ENDMDL MODEL 3211 REMARK Name = DCSD003558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.440 2.377 -3.486 0.00 0.00 +0.000 C ATOM 2 O LIG 1 -3.189 3.115 -4.082 0.00 0.00 +0.000 OA ATOM 3 N LIG 1 -2.443 1.032 -3.286 0.00 0.00 +0.000 N ATOM 4 H LIG 1 -3.093 0.327 -3.606 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -1.229 0.994 -2.487 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -1.148 2.523 -2.663 0.00 0.00 +0.000 C ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.175 0.118 -3.163 0.00 0.00 +0.000 C ATOM 8 C LIG 1 1.155 0.268 -2.414 0.00 0.00 +0.000 C BRANCH 7 9 ATOM 9 C LIG 1 -0.666 -1.330 -3.199 0.00 0.00 +0.000 C ATOM 10 O LIG 1 -1.407 -1.758 -2.309 0.00 0.00 +0.000 OA ATOM 11 N LIG 1 -0.249 -2.102 -4.257 0.00 0.00 +0.000 N ATOM 12 C LIG 1 -0.634 -3.491 -4.440 0.00 0.00 +0.000 C BRANCH 11 13 ATOM 13 O LIG 1 0.595 -1.633 -5.279 0.00 0.00 +0.000 OA ATOM 14 C LIG 1 -0.202 -1.086 -6.327 0.00 0.00 +0.000 C ENDBRANCH 11 13 ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 6 15 ATOM 15 C LIG 1 -1.286 3.378 -1.426 0.00 0.00 +0.000 C ATOM 16 C LIG 1 0.031 3.520 -0.671 0.00 0.00 +0.000 C BRANCH 15 17 ATOM 17 O LIG 1 -1.749 4.679 -1.792 0.00 0.00 +0.000 OA BRANCH 17 18 ATOM 18 SI LIG 1 -2.462 5.654 -0.633 0.00 0.00 +0.000 Si ATOM 19 C LIG 1 -3.570 4.656 0.513 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -1.125 6.470 0.414 0.00 0.00 +0.000 C BRANCH 18 21 ATOM 21 C LIG 1 -3.491 7.015 -1.425 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -4.142 7.894 -0.334 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -4.607 6.400 -2.299 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -2.599 7.909 -2.315 0.00 0.00 +0.000 C ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 6 15 TORSDOF 7 ENDMDL MODEL 3212 REMARK Name = DCSD003559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.496 -2.602 -2.978 0.00 0.00 +0.193 C ATOM 2 N LIG 1 3.946 -3.492 -3.748 0.00 0.00 -0.076 NA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 7.360 -0.442 -3.144 0.00 0.00 +0.181 A ATOM 4 S LIG 1 7.738 -1.049 -4.704 0.00 0.00 -0.038 S ATOM 5 C LIG 1 6.367 -2.076 -4.609 0.00 0.00 +0.109 A ATOM 6 CL LIG 1 5.979 -3.131 -5.898 0.00 0.00 -0.073 Cl ATOM 7 C LIG 1 5.726 -1.880 -3.404 0.00 0.00 +0.125 A ATOM 8 N LIG 1 6.294 -0.944 -2.563 0.00 0.00 -0.220 NA BRANCH 3 9 ATOM 9 N LIG 1 8.159 0.509 -2.590 0.00 0.00 -0.205 N ATOM 10 H LIG 1 9.157 0.532 -2.829 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 7.702 1.533 -1.657 0.00 0.00 +0.134 C BRANCH 11 12 ATOM 12 C LIG 1 8.915 2.378 -1.157 0.00 0.00 +0.003 A ATOM 13 C LIG 1 8.729 3.707 -0.775 0.00 0.00 -0.002 A ATOM 14 C LIG 1 9.812 4.462 -0.327 0.00 0.00 -0.000 A ATOM 15 C LIG 1 11.082 3.889 -0.262 0.00 0.00 +0.000 A ATOM 16 C LIG 1 11.269 2.561 -0.644 0.00 0.00 -0.000 A ATOM 17 C LIG 1 10.185 1.805 -1.091 0.00 0.00 -0.002 A ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 C LIG 1 6.663 2.354 -2.483 0.00 0.00 +0.003 A ATOM 19 C LIG 1 7.078 3.463 -3.220 0.00 0.00 -0.002 A ATOM 20 C LIG 1 6.150 4.198 -3.958 0.00 0.00 -0.000 A ATOM 21 C LIG 1 4.806 3.823 -3.959 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.391 2.713 -3.223 0.00 0.00 -0.000 A ATOM 23 C LIG 1 5.319 1.979 -2.485 0.00 0.00 -0.002 A ENDBRANCH 11 18 BRANCH 11 27 ATOM 24 C LIG 1 6.031 -0.340 1.897 0.00 0.00 +0.000 A ATOM 25 C LIG 1 7.027 -0.991 1.168 0.00 0.00 -0.000 A ATOM 26 C LIG 1 7.563 -0.390 0.029 0.00 0.00 -0.002 A ATOM 27 C LIG 1 7.102 0.861 -0.382 0.00 0.00 +0.003 A ATOM 28 C LIG 1 6.106 1.512 0.347 0.00 0.00 -0.002 A ATOM 29 C LIG 1 5.571 0.911 1.486 0.00 0.00 -0.000 A ENDBRANCH 11 27 ENDBRANCH 9 11 ENDBRANCH 3 9 ENDBRANCH 1 7 BRANCH 1 30 ATOM 30 C LIG 1 3.899 -2.290 -1.632 0.00 0.00 +0.288 C ATOM 31 O LIG 1 4.274 -2.941 -0.670 0.00 0.00 -0.267 OA ATOM 32 N LIG 1 2.982 -1.278 -1.703 0.00 0.00 -0.191 N ATOM 33 H LIG 1 2.783 -0.822 -2.580 0.00 0.00 +0.000 HD BRANCH 32 34 ATOM 34 C LIG 1 2.260 -0.794 -0.529 0.00 0.00 +0.190 C ATOM 35 C LIG 1 1.152 -1.733 0.028 0.00 0.00 +0.109 C ATOM 36 N LIG 1 0.246 -0.608 -0.172 0.00 0.00 -0.249 N ATOM 37 C LIG 1 -1.015 -0.606 0.321 0.00 0.00 +0.163 C ATOM 38 C LIG 1 -1.385 -1.536 1.222 0.00 0.00 +0.171 C ATOM 39 C LIG 1 -0.399 -2.556 1.767 0.00 0.00 +0.070 C ATOM 40 C LIG 1 1.067 -2.174 1.477 0.00 0.00 +0.030 C ATOM 41 C LIG 1 1.093 0.187 -0.854 0.00 0.00 +0.251 C ATOM 42 O LIG 1 0.979 1.257 -1.404 0.00 0.00 -0.273 OA BRANCH 37 43 ATOM 43 C LIG 1 -1.947 0.445 -0.097 0.00 0.00 +0.360 C ATOM 44 O LIG 1 -2.440 1.254 0.673 0.00 0.00 -0.243 OA BRANCH 43 45 ATOM 45 O LIG 1 -2.141 0.343 -1.435 0.00 0.00 -0.409 OA BRANCH 45 46 ATOM 46 C LIG 1 -3.035 1.295 -2.045 0.00 0.00 +0.348 C ATOM 47 C LIG 1 -4.470 0.832 -1.834 0.00 0.00 +0.100 C BRANCH 46 48 ATOM 48 O LIG 1 -2.819 1.368 -3.470 0.00 0.00 -0.382 OA BRANCH 48 49 ATOM 49 C LIG 1 -1.796 2.164 -3.889 0.00 0.00 +0.514 C ATOM 50 O LIG 1 -1.051 2.817 -3.169 0.00 0.00 -0.203 OA BRANCH 49 51 ATOM 51 O LIG 1 -1.747 2.107 -5.249 0.00 0.00 -0.422 OA BRANCH 51 52 ATOM 52 C LIG 1 -0.721 2.893 -5.864 0.00 0.00 +0.173 C ATOM 53 C LIG 1 -1.203 3.368 -7.226 0.00 0.00 +0.047 C ATOM 54 C LIG 1 0.549 2.062 -5.970 0.00 0.00 +0.047 C ENDBRANCH 51 52 ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 37 43 BRANCH 38 55 ATOM 55 O LIG 1 -2.659 -1.589 1.751 0.00 0.00 -0.341 OA BRANCH 55 56 ATOM 56 S LIG 1 -3.559 -2.920 1.538 0.00 0.00 +0.222 S ATOM 57 O LIG 1 -3.302 -3.861 2.610 0.00 0.00 -0.128 OA ATOM 58 O LIG 1 -3.530 -3.313 0.144 0.00 0.00 -0.128 OA BRANCH 56 59 ATOM 59 C LIG 1 -5.111 -2.144 1.854 0.00 0.00 +0.556 C ATOM 60 F LIG 1 -5.286 -1.043 1.084 0.00 0.00 -0.148 F ATOM 61 F LIG 1 -5.211 -1.750 3.147 0.00 0.00 -0.148 F ATOM 62 F LIG 1 -6.149 -2.979 1.607 0.00 0.00 -0.148 F ENDBRANCH 56 59 ENDBRANCH 55 56 ENDBRANCH 38 55 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 2 63 ATOM 63 O LIG 1 2.806 -4.056 -3.159 0.00 0.00 -0.372 OA BRANCH 63 64 ATOM 64 C LIG 1 2.271 -5.012 -4.061 0.00 0.00 +0.217 C BRANCH 64 65 ATOM 65 C LIG 1 1.019 -5.635 -3.422 0.00 0.00 +0.024 A ATOM 66 C LIG 1 0.938 -5.770 -2.036 0.00 0.00 -0.000 A ATOM 67 C LIG 1 -0.198 -6.335 -1.456 0.00 0.00 -0.000 A ATOM 68 C LIG 1 -1.252 -6.766 -2.262 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -1.171 -6.631 -3.648 0.00 0.00 -0.000 A ATOM 70 C LIG 1 -0.035 -6.065 -4.228 0.00 0.00 -0.000 A ENDBRANCH 64 65 BRANCH 64 71 ATOM 71 C LIG 1 2.111 -4.247 -5.382 0.00 0.00 +0.024 A ATOM 72 C LIG 1 2.801 -4.669 -6.519 0.00 0.00 -0.000 A ATOM 73 C LIG 1 2.657 -3.974 -7.720 0.00 0.00 -0.000 A ATOM 74 C LIG 1 1.823 -2.858 -7.784 0.00 0.00 +0.000 A ATOM 75 C LIG 1 1.134 -2.436 -6.648 0.00 0.00 -0.000 A ATOM 76 C LIG 1 1.278 -3.131 -5.447 0.00 0.00 -0.000 A ENDBRANCH 64 71 BRANCH 64 77 ATOM 77 C LIG 1 3.197 -6.217 -4.257 0.00 0.00 +0.024 A ATOM 78 C LIG 1 4.445 -6.245 -3.635 0.00 0.00 -0.000 A ATOM 79 C LIG 1 5.288 -7.342 -3.814 0.00 0.00 -0.000 A ATOM 80 C LIG 1 4.884 -8.410 -4.614 0.00 0.00 +0.000 A ATOM 81 C LIG 1 3.636 -8.382 -5.236 0.00 0.00 -0.000 A ATOM 82 C LIG 1 2.792 -7.285 -5.058 0.00 0.00 -0.000 A ENDBRANCH 64 77 ENDBRANCH 63 64 ENDBRANCH 2 63 TORSDOF 23 ENDMDL MODEL 3213 REMARK Name = DCSD003561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.653 -1.284 4.720 0.00 0.00 -0.117 N ATOM 2 H LIG 1 -1.239 -0.587 5.334 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.115 -1.369 3.450 0.00 0.00 +0.427 C ATOM 4 O LIG 1 -1.446 -2.124 2.545 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.337 -3.481 5.583 0.00 0.00 +0.113 A ATOM 6 N LIG 1 -3.400 -3.001 4.689 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 -2.707 -2.047 5.271 0.00 0.00 +0.189 A ATOM 8 S LIG 1 -3.129 -1.677 6.893 0.00 0.00 -0.044 S ATOM 9 C LIG 1 -4.343 -2.887 6.828 0.00 0.00 +0.081 A ATOM 10 I LIG 1 -5.605 -3.361 8.390 0.00 0.00 -0.034 I ENDBRANCH 1 7 BRANCH 3 11 ATOM 11 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 0.561 -0.399 2.072 0.00 0.00 +0.138 C ATOM 13 C LIG 1 1.204 -1.760 1.812 0.00 0.00 +0.044 C ATOM 14 C LIG 1 1.627 0.691 2.157 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -0.465 -0.065 0.989 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 3214 REMARK Name = DCSD003562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.653 -1.284 4.720 0.00 0.00 -0.117 N ATOM 2 H LIG 1 -1.239 -0.587 5.334 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.115 -1.369 3.450 0.00 0.00 +0.427 C ATOM 4 O LIG 1 -1.446 -2.124 2.545 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.335 -3.484 5.582 0.00 0.00 +0.108 A ATOM 6 N LIG 1 -3.400 -3.001 4.688 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 -2.707 -2.047 5.271 0.00 0.00 +0.189 A ATOM 8 S LIG 1 -3.127 -1.681 6.894 0.00 0.00 -0.049 S ATOM 9 C LIG 1 -4.340 -2.892 6.828 0.00 0.00 +0.059 A ENDBRANCH 1 7 BRANCH 3 10 ATOM 10 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 0.561 -0.399 2.072 0.00 0.00 +0.138 C ATOM 12 C LIG 1 1.204 -1.760 1.812 0.00 0.00 +0.044 C ATOM 13 C LIG 1 1.627 0.691 2.157 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -0.465 -0.065 0.989 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 3 ENDMDL MODEL 3215 REMARK Name = DCSD003563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.379 -5.072 2.222 0.00 0.00 +0.193 C ATOM 2 N LIG 1 2.677 -5.111 2.180 0.00 0.00 -0.069 NA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.609 -6.102 2.969 0.00 0.00 +0.125 A ATOM 4 N LIG 1 -0.771 -6.040 2.991 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 -1.230 -7.044 3.705 0.00 0.00 +0.181 A ATOM 6 S LIG 1 -0.058 -8.100 4.380 0.00 0.00 -0.038 S ATOM 7 C LIG 1 1.177 -7.148 3.664 0.00 0.00 +0.109 A ATOM 8 CL LIG 1 2.823 -7.561 3.872 0.00 0.00 -0.073 Cl BRANCH 5 9 ATOM 9 N LIG 1 -2.549 -7.283 3.931 0.00 0.00 -0.205 N ATOM 10 H LIG 1 -2.871 -8.248 4.069 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -3.577 -6.252 3.998 0.00 0.00 +0.134 C BRANCH 11 12 ATOM 12 C LIG 1 -3.145 -5.371 5.212 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -3.613 -5.670 6.492 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -3.227 -4.883 7.577 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -2.373 -3.798 7.383 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -1.905 -3.499 6.103 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -2.291 -4.285 5.018 0.00 0.00 -0.002 A ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 C LIG 1 -4.983 -6.910 4.169 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -5.999 -6.220 4.830 0.00 0.00 -0.002 A ATOM 20 C LIG 1 -7.255 -6.808 4.983 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -7.494 -8.085 4.475 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.478 -8.774 3.814 0.00 0.00 -0.000 A ATOM 23 C LIG 1 -5.222 -8.187 3.661 0.00 0.00 -0.002 A ENDBRANCH 11 18 BRANCH 11 24 ATOM 24 C LIG 1 -3.639 -5.473 2.647 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -3.277 -6.108 1.459 0.00 0.00 -0.002 A ATOM 26 C LIG 1 -3.332 -5.412 0.251 0.00 0.00 -0.000 A ATOM 27 C LIG 1 -3.749 -4.082 0.231 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -4.111 -3.446 1.419 0.00 0.00 -0.000 A ATOM 29 C LIG 1 -4.056 -4.142 2.627 0.00 0.00 -0.002 A ENDBRANCH 11 24 ENDBRANCH 9 11 ENDBRANCH 5 9 ENDBRANCH 1 3 BRANCH 1 32 ATOM 30 N LIG 1 0.407 -2.863 2.293 0.00 0.00 -0.191 N ATOM 31 H LIG 1 0.759 -2.892 3.253 0.00 0.00 +0.000 HD ATOM 32 C LIG 1 0.629 -3.981 1.504 0.00 0.00 +0.288 C ATOM 33 O LIG 1 0.301 -4.167 0.343 0.00 0.00 -0.267 OA BRANCH 30 37 ATOM 34 C LIG 1 -0.128 1.632 2.529 0.00 0.00 +0.137 C ATOM 35 N LIG 1 -0.203 0.282 2.411 0.00 0.00 -0.251 N ATOM 36 C LIG 1 0.593 -0.459 1.439 0.00 0.00 +0.109 C ATOM 37 C LIG 1 -0.296 -1.680 1.806 0.00 0.00 +0.190 C ATOM 38 C LIG 1 0.523 0.262 0.107 0.00 0.00 +0.028 C ATOM 39 C LIG 1 1.063 1.690 0.320 0.00 0.00 +0.041 C ATOM 40 C LIG 1 -0.868 -0.768 2.933 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -1.648 -0.897 3.846 0.00 0.00 -0.273 OA ATOM 42 C LIG 1 0.500 2.343 1.570 0.00 0.00 +0.056 C ATOM 43 CL LIG 1 0.685 4.064 1.607 0.00 0.00 -0.085 Cl BRANCH 34 44 ATOM 44 C LIG 1 -0.782 2.261 3.683 0.00 0.00 +0.356 C ATOM 45 O LIG 1 -1.698 3.060 3.585 0.00 0.00 -0.243 OA BRANCH 44 46 ATOM 46 O LIG 1 -0.195 1.801 4.816 0.00 0.00 -0.439 OA BRANCH 46 47 ATOM 47 C LIG 1 -0.728 2.326 6.036 0.00 0.00 +0.214 C BRANCH 47 51 ATOM 48 C LIG 1 -0.552 -0.661 9.131 0.00 0.00 +0.000 A ATOM 49 C LIG 1 0.399 -0.656 8.111 0.00 0.00 -0.000 A ATOM 50 C LIG 1 0.342 0.312 7.108 0.00 0.00 -0.001 A ATOM 51 C LIG 1 -0.666 1.275 7.125 0.00 0.00 +0.022 A ATOM 52 C LIG 1 -1.618 1.270 8.145 0.00 0.00 -0.001 A ATOM 53 C LIG 1 -1.561 0.302 9.148 0.00 0.00 -0.000 A ENDBRANCH 47 51 BRANCH 47 54 ATOM 54 C LIG 1 -0.054 3.625 6.431 0.00 0.00 +0.022 A ATOM 55 C LIG 1 1.274 3.858 6.074 0.00 0.00 -0.001 A ATOM 56 C LIG 1 1.895 5.053 6.437 0.00 0.00 -0.000 A ATOM 57 C LIG 1 1.188 6.016 7.157 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -0.141 5.783 7.514 0.00 0.00 -0.000 A ATOM 59 C LIG 1 -0.761 4.588 7.151 0.00 0.00 -0.001 A ENDBRANCH 47 54 ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 34 44 ENDBRANCH 30 37 ENDBRANCH 1 32 BRANCH 2 60 ATOM 60 O LIG 1 3.204 -4.057 1.421 0.00 0.00 -0.293 OA BRANCH 60 61 ATOM 61 C LIG 1 4.614 -4.168 1.423 0.00 0.00 +0.595 C ATOM 62 F LIG 1 5.094 -4.086 2.682 0.00 0.00 -0.132 F ATOM 63 F LIG 1 4.998 -5.340 0.875 0.00 0.00 -0.132 F ATOM 64 F LIG 1 5.140 -3.160 0.696 0.00 0.00 -0.132 F ENDBRANCH 60 61 ENDBRANCH 2 60 TORSDOF 15 ENDMDL MODEL 3216 REMARK Name = DCSD003564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.496 -2.602 -2.978 0.00 0.00 +0.192 C ATOM 2 N LIG 1 3.946 -3.492 -3.748 0.00 0.00 -0.076 NA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 5.726 -1.880 -3.404 0.00 0.00 +0.118 A ATOM 4 N LIG 1 6.299 -0.943 -2.567 0.00 0.00 -0.221 NA ATOM 5 C LIG 1 7.364 -0.444 -3.154 0.00 0.00 +0.180 A ATOM 6 S LIG 1 7.735 -1.056 -4.714 0.00 0.00 -0.046 S ATOM 7 C LIG 1 6.363 -2.080 -4.611 0.00 0.00 +0.123 A BRANCH 7 8 ATOM 8 C LIG 1 6.031 -2.990 -5.727 0.00 0.00 +0.426 C ATOM 9 F LIG 1 7.025 -3.893 -6.000 0.00 0.00 -0.165 F ATOM 10 F LIG 1 5.795 -2.353 -6.918 0.00 0.00 -0.165 F ATOM 11 F LIG 1 4.910 -3.752 -5.517 0.00 0.00 -0.165 F ENDBRANCH 7 8 BRANCH 5 12 ATOM 12 N LIG 1 8.166 0.507 -2.606 0.00 0.00 -0.206 N ATOM 13 H LIG 1 9.164 0.527 -2.848 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 7.715 1.534 -1.674 0.00 0.00 +0.134 C BRANCH 14 15 ATOM 15 C LIG 1 7.118 0.867 -0.395 0.00 0.00 +0.003 A ATOM 16 C LIG 1 7.578 -0.384 0.018 0.00 0.00 -0.002 A ATOM 17 C LIG 1 7.045 -0.981 1.161 0.00 0.00 -0.000 A ATOM 18 C LIG 1 6.053 -0.327 1.891 0.00 0.00 +0.000 A ATOM 19 C LIG 1 5.593 0.924 1.479 0.00 0.00 -0.000 A ATOM 20 C LIG 1 6.126 1.521 0.336 0.00 0.00 -0.002 A ENDBRANCH 14 15 BRANCH 14 21 ATOM 21 C LIG 1 8.931 2.378 -1.179 0.00 0.00 +0.003 A ATOM 22 C LIG 1 8.749 3.708 -0.800 0.00 0.00 -0.002 A ATOM 23 C LIG 1 9.835 4.463 -0.359 0.00 0.00 -0.000 A ATOM 24 C LIG 1 11.104 3.888 -0.296 0.00 0.00 +0.000 A ATOM 25 C LIG 1 11.287 2.558 -0.675 0.00 0.00 -0.000 A ATOM 26 C LIG 1 10.200 1.803 -1.117 0.00 0.00 -0.002 A ENDBRANCH 14 21 BRANCH 14 27 ATOM 27 C LIG 1 6.674 2.354 -2.498 0.00 0.00 +0.003 A ATOM 28 C LIG 1 7.089 3.461 -3.239 0.00 0.00 -0.002 A ATOM 29 C LIG 1 6.159 4.195 -3.975 0.00 0.00 -0.000 A ATOM 30 C LIG 1 4.815 3.823 -3.971 0.00 0.00 +0.000 A ATOM 31 C LIG 1 4.400 2.716 -3.230 0.00 0.00 -0.000 A ATOM 32 C LIG 1 5.330 1.982 -2.494 0.00 0.00 -0.002 A ENDBRANCH 14 27 ENDBRANCH 12 14 ENDBRANCH 5 12 ENDBRANCH 1 3 BRANCH 1 35 ATOM 33 N LIG 1 2.982 -1.278 -1.703 0.00 0.00 -0.191 N ATOM 34 H LIG 1 2.783 -0.822 -2.580 0.00 0.00 +0.000 HD ATOM 35 C LIG 1 3.899 -2.290 -1.632 0.00 0.00 +0.288 C ATOM 36 O LIG 1 4.274 -2.941 -0.670 0.00 0.00 -0.267 OA BRANCH 33 40 ATOM 37 C LIG 1 -1.015 -0.606 0.321 0.00 0.00 +0.163 C ATOM 38 N LIG 1 0.246 -0.608 -0.172 0.00 0.00 -0.249 N ATOM 39 C LIG 1 1.152 -1.733 0.028 0.00 0.00 +0.109 C ATOM 40 C LIG 1 2.260 -0.794 -0.529 0.00 0.00 +0.190 C ATOM 41 C LIG 1 1.067 -2.174 1.477 0.00 0.00 +0.030 C ATOM 42 C LIG 1 -0.399 -2.556 1.767 0.00 0.00 +0.070 C ATOM 43 C LIG 1 1.093 0.187 -0.854 0.00 0.00 +0.251 C ATOM 44 O LIG 1 0.979 1.257 -1.404 0.00 0.00 -0.273 OA ATOM 45 C LIG 1 -1.385 -1.536 1.222 0.00 0.00 +0.171 C BRANCH 37 46 ATOM 46 C LIG 1 -1.947 0.445 -0.097 0.00 0.00 +0.358 C ATOM 47 O LIG 1 -2.441 1.254 0.672 0.00 0.00 -0.243 OA BRANCH 46 48 ATOM 48 O LIG 1 -2.142 0.346 -1.436 0.00 0.00 -0.439 OA BRANCH 48 49 ATOM 49 C LIG 1 -3.034 1.313 -1.998 0.00 0.00 +0.214 C BRANCH 49 50 ATOM 50 C LIG 1 -4.477 0.849 -1.938 0.00 0.00 +0.022 A ATOM 51 C LIG 1 -4.774 -0.512 -1.993 0.00 0.00 -0.001 A ATOM 52 C LIG 1 -6.100 -0.940 -1.938 0.00 0.00 -0.000 A ATOM 53 C LIG 1 -7.130 -0.006 -1.827 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -6.833 1.356 -1.772 0.00 0.00 -0.000 A ATOM 55 C LIG 1 -5.507 1.784 -1.827 0.00 0.00 -0.001 A ENDBRANCH 49 50 BRANCH 49 59 ATOM 56 C LIG 1 -1.773 2.349 -5.981 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -1.512 1.076 -5.476 0.00 0.00 -0.000 A ATOM 58 C LIG 1 -1.921 0.740 -4.185 0.00 0.00 -0.001 A ATOM 59 C LIG 1 -2.591 1.678 -3.400 0.00 0.00 +0.022 A ATOM 60 C LIG 1 -2.852 2.952 -3.905 0.00 0.00 -0.001 A ATOM 61 C LIG 1 -2.443 3.288 -5.196 0.00 0.00 -0.000 A ENDBRANCH 49 59 ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 37 46 BRANCH 45 62 ATOM 62 O LIG 1 -2.659 -1.589 1.751 0.00 0.00 -0.341 OA BRANCH 62 63 ATOM 63 S LIG 1 -3.559 -2.920 1.538 0.00 0.00 +0.222 S ATOM 64 O LIG 1 -3.302 -3.861 2.610 0.00 0.00 -0.128 OA ATOM 65 O LIG 1 -3.530 -3.313 0.144 0.00 0.00 -0.128 OA BRANCH 63 66 ATOM 66 C LIG 1 -5.111 -2.144 1.854 0.00 0.00 +0.556 C ATOM 67 F LIG 1 -5.286 -1.043 1.084 0.00 0.00 -0.148 F ATOM 68 F LIG 1 -5.211 -1.750 3.147 0.00 0.00 -0.148 F ATOM 69 F LIG 1 -6.149 -2.979 1.607 0.00 0.00 -0.148 F ENDBRANCH 63 66 ENDBRANCH 62 63 ENDBRANCH 45 62 ENDBRANCH 33 40 ENDBRANCH 1 35 BRANCH 2 70 ATOM 70 O LIG 1 2.806 -4.056 -3.159 0.00 0.00 -0.372 OA BRANCH 70 71 ATOM 71 C LIG 1 1.912 -4.428 -4.197 0.00 0.00 +0.217 C BRANCH 71 72 ATOM 72 C LIG 1 1.933 -3.331 -5.274 0.00 0.00 +0.024 A ATOM 73 C LIG 1 1.543 -2.031 -4.952 0.00 0.00 -0.000 A ATOM 74 C LIG 1 1.562 -1.036 -5.929 0.00 0.00 -0.000 A ATOM 75 C LIG 1 1.971 -1.341 -7.228 0.00 0.00 +0.000 A ATOM 76 C LIG 1 2.361 -2.640 -7.549 0.00 0.00 -0.000 A ATOM 77 C LIG 1 2.343 -3.636 -6.572 0.00 0.00 -0.000 A ENDBRANCH 71 72 BRANCH 71 78 ATOM 78 C LIG 1 2.349 -5.846 -4.590 0.00 0.00 +0.024 A ATOM 79 C LIG 1 3.432 -6.445 -3.948 0.00 0.00 -0.000 A ATOM 80 C LIG 1 3.830 -7.733 -4.305 0.00 0.00 -0.000 A ATOM 81 C LIG 1 3.144 -8.422 -5.305 0.00 0.00 +0.000 A ATOM 82 C LIG 1 2.061 -7.823 -5.948 0.00 0.00 -0.000 A ATOM 83 C LIG 1 1.663 -6.535 -5.590 0.00 0.00 -0.000 A ENDBRANCH 71 78 BRANCH 71 84 ATOM 84 C LIG 1 0.450 -4.435 -3.737 0.00 0.00 +0.024 A ATOM 85 C LIG 1 0.133 -4.792 -2.426 0.00 0.00 -0.000 A ATOM 86 C LIG 1 -1.198 -4.799 -2.008 0.00 0.00 -0.000 A ATOM 87 C LIG 1 -2.211 -4.449 -2.900 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -1.894 -4.092 -4.210 0.00 0.00 -0.000 A ATOM 89 C LIG 1 -0.564 -4.085 -4.629 0.00 0.00 -0.000 A ENDBRANCH 71 84 ENDBRANCH 70 71 ENDBRANCH 2 70 TORSDOF 22 ENDMDL MODEL 3217 REMARK Name = DCSD003565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.653 -1.284 4.720 0.00 0.00 -0.117 N ATOM 2 H LIG 1 -1.239 -0.587 5.334 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.115 -1.369 3.450 0.00 0.00 +0.427 C ATOM 4 O LIG 1 -1.446 -2.124 2.545 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.335 -3.483 5.583 0.00 0.00 +0.114 A ATOM 6 N LIG 1 -3.400 -3.001 4.689 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 -2.707 -2.047 5.271 0.00 0.00 +0.190 A ATOM 8 S LIG 1 -3.127 -1.680 6.894 0.00 0.00 -0.043 S ATOM 9 C LIG 1 -4.340 -2.891 6.829 0.00 0.00 +0.086 A ATOM 10 BR LIG 1 -5.498 -3.334 8.257 0.00 0.00 -0.040 Br ENDBRANCH 1 7 BRANCH 3 11 ATOM 11 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 0.561 -0.399 2.072 0.00 0.00 +0.138 C ATOM 13 C LIG 1 1.204 -1.760 1.812 0.00 0.00 +0.044 C ATOM 14 C LIG 1 1.627 0.691 2.157 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -0.465 -0.065 0.989 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 3218 REMARK Name = DCSD003566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.689 4.719 -5.076 0.00 0.00 +0.288 C ATOM 2 O LIG 1 5.118 5.680 -4.587 0.00 0.00 -0.267 OA ATOM 3 N LIG 1 5.869 3.457 -4.579 0.00 0.00 -0.191 N ATOM 4 H LIG 1 6.361 2.757 -5.113 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 5.354 3.052 -3.274 0.00 0.00 +0.190 C ATOM 6 C LIG 1 6.396 2.972 -2.122 0.00 0.00 +0.109 C ATOM 7 N LIG 1 5.977 1.582 -1.981 0.00 0.00 -0.249 N ATOM 8 C LIG 1 6.355 0.822 -0.927 0.00 0.00 +0.163 C ATOM 9 C LIG 1 6.924 1.400 0.149 0.00 0.00 +0.171 C ATOM 10 C LIG 1 7.090 2.907 0.249 0.00 0.00 +0.070 C ATOM 11 C LIG 1 6.232 3.666 -0.783 0.00 0.00 +0.030 C ATOM 12 C LIG 1 5.217 1.510 -3.092 0.00 0.00 +0.251 C ATOM 13 O LIG 1 4.619 0.615 -3.641 0.00 0.00 -0.273 OA BRANCH 8 14 ATOM 14 C LIG 1 6.091 -0.620 -0.950 0.00 0.00 +0.361 C ATOM 15 O LIG 1 4.976 -1.100 -1.082 0.00 0.00 -0.243 OA BRANCH 14 16 ATOM 16 O LIG 1 7.268 -1.278 -0.805 0.00 0.00 -0.404 OA BRANCH 16 17 ATOM 17 C LIG 1 7.194 -2.714 -0.809 0.00 0.00 +0.433 C BRANCH 17 18 ATOM 18 O LIG 1 6.672 -3.257 -2.033 0.00 0.00 -0.408 OA BRANCH 18 19 ATOM 19 C LIG 1 7.348 -2.938 -3.177 0.00 0.00 +0.319 C ATOM 20 O LIG 1 8.349 -2.235 -3.232 0.00 0.00 -0.250 OA BRANCH 19 21 ATOM 21 C LIG 1 6.669 -3.577 -4.393 0.00 0.00 +0.090 C ATOM 22 C LIG 1 7.463 -3.229 -5.659 0.00 0.00 +0.011 C ATOM 23 C LIG 1 6.644 -5.105 -4.222 0.00 0.00 +0.011 C ATOM 24 C LIG 1 5.227 -3.064 -4.506 0.00 0.00 +0.011 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 8 14 BRANCH 9 25 ATOM 25 O LIG 1 7.338 0.674 1.246 0.00 0.00 -0.341 OA BRANCH 25 26 ATOM 26 S LIG 1 8.898 0.709 1.687 0.00 0.00 +0.222 S ATOM 27 O LIG 1 9.127 1.815 2.594 0.00 0.00 -0.128 OA ATOM 28 O LIG 1 9.738 0.475 0.529 0.00 0.00 -0.128 OA BRANCH 26 29 ATOM 29 C LIG 1 8.853 -0.776 2.637 0.00 0.00 +0.556 C ATOM 30 F LIG 1 8.343 -1.811 1.926 0.00 0.00 -0.148 F ATOM 31 F LIG 1 8.084 -0.630 3.743 0.00 0.00 -0.148 F ATOM 32 F LIG 1 10.089 -1.143 3.053 0.00 0.00 -0.148 F ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 9 25 ENDBRANCH 3 5 BRANCH 1 33 ATOM 33 C LIG 1 6.319 4.882 -6.435 0.00 0.00 +0.193 C ATOM 34 N LIG 1 7.549 5.286 -6.542 0.00 0.00 -0.077 NA BRANCH 33 39 ATOM 35 C LIG 1 3.686 3.954 -8.694 0.00 0.00 +0.181 A ATOM 36 S LIG 1 4.720 4.248 -10.032 0.00 0.00 -0.038 S ATOM 37 C LIG 1 5.967 4.689 -8.940 0.00 0.00 +0.109 A ATOM 38 CL LIG 1 7.501 5.172 -9.521 0.00 0.00 -0.073 Cl ATOM 39 C LIG 1 5.507 4.580 -7.644 0.00 0.00 +0.125 A ATOM 40 N LIG 1 4.199 4.159 -7.501 0.00 0.00 -0.220 NA BRANCH 35 41 ATOM 41 N LIG 1 2.413 3.533 -8.918 0.00 0.00 -0.205 N ATOM 42 H LIG 1 1.930 3.819 -9.778 0.00 0.00 +0.000 HD BRANCH 41 43 ATOM 43 C LIG 1 1.652 2.680 -8.012 0.00 0.00 +0.134 C BRANCH 43 44 ATOM 44 C LIG 1 0.199 2.493 -8.551 0.00 0.00 +0.003 A ATOM 45 C LIG 1 -0.510 1.329 -8.253 0.00 0.00 -0.002 A ATOM 46 C LIG 1 -1.808 1.160 -8.735 0.00 0.00 -0.000 A ATOM 47 C LIG 1 -2.398 2.155 -9.514 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -1.690 3.320 -9.812 0.00 0.00 -0.000 A ATOM 49 C LIG 1 -0.391 3.488 -9.330 0.00 0.00 -0.002 A ENDBRANCH 43 44 BRANCH 43 50 ATOM 50 C LIG 1 2.478 1.358 -7.961 0.00 0.00 +0.003 A ATOM 51 C LIG 1 2.209 0.332 -8.867 0.00 0.00 -0.002 A ATOM 52 C LIG 1 2.947 -0.851 -8.822 0.00 0.00 -0.000 A ATOM 53 C LIG 1 3.955 -1.008 -7.870 0.00 0.00 +0.000 A ATOM 54 C LIG 1 4.224 0.018 -6.964 0.00 0.00 -0.000 A ATOM 55 C LIG 1 3.486 1.201 -7.010 0.00 0.00 -0.002 A ENDBRANCH 43 50 BRANCH 43 59 ATOM 56 C LIG 1 1.225 4.632 -4.147 0.00 0.00 +0.000 A ATOM 57 C LIG 1 1.354 5.399 -5.306 0.00 0.00 -0.000 A ATOM 58 C LIG 1 1.490 4.773 -6.545 0.00 0.00 -0.002 A ATOM 59 C LIG 1 1.498 3.380 -6.625 0.00 0.00 +0.003 A ATOM 60 C LIG 1 1.370 2.614 -5.467 0.00 0.00 -0.002 A ATOM 61 C LIG 1 1.233 3.240 -4.228 0.00 0.00 -0.000 A ENDBRANCH 43 59 ENDBRANCH 41 43 ENDBRANCH 35 41 ENDBRANCH 33 39 BRANCH 34 62 ATOM 62 O LIG 1 8.130 5.520 -5.288 0.00 0.00 -0.373 OA ATOM 63 C LIG 1 9.465 5.956 -5.496 0.00 0.00 +0.288 C ENDBRANCH 34 62 ENDBRANCH 1 33 TORSDOF 18 ENDMDL MODEL 3219 REMARK Name = DCSD003567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.145 -2.791 -3.338 0.00 0.00 +0.193 C ATOM 2 N LIG 1 3.487 -3.631 -4.080 0.00 0.00 -0.076 NA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 6.846 -0.508 -3.962 0.00 0.00 +0.181 A ATOM 4 S LIG 1 7.546 -1.625 -5.061 0.00 0.00 -0.038 S ATOM 5 C LIG 1 6.250 -2.704 -4.752 0.00 0.00 +0.109 A ATOM 6 CL LIG 1 6.177 -4.223 -5.534 0.00 0.00 -0.073 Cl ATOM 7 C LIG 1 5.383 -2.138 -3.840 0.00 0.00 +0.125 A ATOM 8 N LIG 1 5.724 -0.879 -3.386 0.00 0.00 -0.220 NA BRANCH 3 9 ATOM 9 N LIG 1 7.465 0.681 -3.738 0.00 0.00 -0.205 N ATOM 10 H LIG 1 8.487 0.742 -3.818 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 6.778 1.919 -3.385 0.00 0.00 +0.134 C BRANCH 11 12 ATOM 12 C LIG 1 7.821 3.047 -3.107 0.00 0.00 +0.003 A ATOM 13 C LIG 1 7.482 4.380 -3.336 0.00 0.00 -0.002 A ATOM 14 C LIG 1 8.413 5.389 -3.088 0.00 0.00 -0.000 A ATOM 15 C LIG 1 9.682 5.064 -2.609 0.00 0.00 +0.000 A ATOM 16 C LIG 1 10.021 3.730 -2.380 0.00 0.00 -0.000 A ATOM 17 C LIG 1 9.090 2.722 -2.628 0.00 0.00 -0.002 A ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 C LIG 1 5.861 2.201 -4.617 0.00 0.00 +0.003 A ATOM 19 C LIG 1 6.335 2.975 -5.676 0.00 0.00 -0.002 A ATOM 20 C LIG 1 5.516 3.228 -6.776 0.00 0.00 -0.000 A ATOM 21 C LIG 1 4.223 2.707 -6.817 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.749 1.932 -5.759 0.00 0.00 -0.000 A ATOM 23 C LIG 1 4.568 1.679 -4.658 0.00 0.00 -0.002 A ENDBRANCH 11 18 BRANCH 11 27 ATOM 24 C LIG 1 4.596 1.392 0.341 0.00 0.00 +0.000 A ATOM 25 C LIG 1 5.750 0.647 0.097 0.00 0.00 -0.000 A ATOM 26 C LIG 1 6.449 0.816 -1.098 0.00 0.00 -0.002 A ATOM 27 C LIG 1 5.995 1.730 -2.048 0.00 0.00 +0.003 A ATOM 28 C LIG 1 4.841 2.475 -1.804 0.00 0.00 -0.002 A ATOM 29 C LIG 1 4.142 2.306 -0.609 0.00 0.00 -0.000 A ENDBRANCH 11 27 ENDBRANCH 9 11 ENDBRANCH 3 9 ENDBRANCH 1 7 BRANCH 1 30 ATOM 30 C LIG 1 3.664 -2.469 -1.948 0.00 0.00 +0.288 C ATOM 31 O LIG 1 4.065 -3.159 -1.025 0.00 0.00 -0.267 OA ATOM 32 N LIG 1 2.809 -1.401 -1.938 0.00 0.00 -0.191 N ATOM 33 H LIG 1 2.578 -0.917 -2.793 0.00 0.00 +0.000 HD BRANCH 32 34 ATOM 34 C LIG 1 2.204 -0.896 -0.709 0.00 0.00 +0.190 C ATOM 35 C LIG 1 1.082 -1.774 -0.088 0.00 0.00 +0.109 C ATOM 36 N LIG 1 0.233 -0.596 -0.208 0.00 0.00 -0.251 N ATOM 37 C LIG 1 -0.998 -0.523 0.362 0.00 0.00 +0.134 C ATOM 38 C LIG 1 -1.367 -1.450 1.277 0.00 0.00 +0.045 C ATOM 39 C LIG 1 -0.385 -2.529 1.736 0.00 0.00 +0.038 C ATOM 40 C LIG 1 1.075 -2.221 1.357 0.00 0.00 +0.028 C ATOM 41 C LIG 1 1.083 0.159 -0.934 0.00 0.00 +0.251 C ATOM 42 O LIG 1 1.003 1.245 -1.459 0.00 0.00 -0.273 OA BRANCH 37 43 ATOM 43 C LIG 1 -1.853 0.608 -0.035 0.00 0.00 +0.355 C ATOM 44 O LIG 1 -2.249 1.454 0.745 0.00 0.00 -0.243 OA BRANCH 43 45 ATOM 45 O LIG 1 -2.091 0.518 -1.366 0.00 0.00 -0.444 OA BRANCH 45 46 ATOM 46 C LIG 1 -2.914 1.556 -1.907 0.00 0.00 +0.213 C ATOM 47 C LIG 1 -4.370 1.123 -1.822 0.00 0.00 +0.051 C BRANCH 46 48 ATOM 48 C LIG 1 -2.489 1.801 -3.349 0.00 0.00 +0.252 C BRANCH 48 49 ATOM 49 O LIG 1 -1.310 2.599 -3.354 0.00 0.00 -0.445 OA BRANCH 49 50 ATOM 50 C LIG 1 -0.805 2.904 -4.587 0.00 0.00 +0.318 C ATOM 51 O LIG 1 -1.271 2.557 -5.664 0.00 0.00 -0.250 OA ATOM 52 C LIG 1 0.428 3.743 -4.438 0.00 0.00 +0.121 C ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 37 43 BRANCH 38 53 ATOM 53 S LIG 1 -2.938 -1.480 2.042 0.00 0.00 +0.012 S BRANCH 53 54 ATOM 54 N LIG 1 -3.779 -2.516 0.864 0.00 0.00 -0.191 N ATOM 55 N LIG 1 -3.394 -2.505 -0.461 0.00 0.00 -0.150 NA ATOM 56 C LIG 1 -4.163 -3.349 -1.114 0.00 0.00 +0.158 A ATOM 57 S LIG 1 -5.342 -4.155 -0.148 0.00 0.00 -0.043 S ATOM 58 C LIG 1 -4.770 -3.306 1.223 0.00 0.00 +0.145 A ENDBRANCH 53 54 ENDBRANCH 38 53 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 2 59 ATOM 59 O LIG 1 2.359 -4.135 -3.419 0.00 0.00 -0.372 OA BRANCH 59 60 ATOM 60 C LIG 1 1.372 -4.432 -4.395 0.00 0.00 +0.217 C BRANCH 60 61 ATOM 61 C LIG 1 0.130 -4.986 -3.678 0.00 0.00 +0.024 A ATOM 62 C LIG 1 0.137 -5.140 -2.292 0.00 0.00 -0.000 A ATOM 63 C LIG 1 -0.990 -5.642 -1.641 0.00 0.00 -0.000 A ATOM 64 C LIG 1 -2.123 -5.990 -2.376 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -2.130 -5.835 -3.763 0.00 0.00 -0.000 A ATOM 66 C LIG 1 -1.003 -5.333 -4.413 0.00 0.00 -0.000 A ENDBRANCH 60 61 BRANCH 60 67 ATOM 67 C LIG 1 1.230 -3.136 -5.205 0.00 0.00 +0.024 A ATOM 68 C LIG 1 2.039 -2.919 -6.321 0.00 0.00 -0.000 A ATOM 69 C LIG 1 1.911 -1.742 -7.057 0.00 0.00 -0.000 A ATOM 70 C LIG 1 0.973 -0.781 -6.678 0.00 0.00 +0.000 A ATOM 71 C LIG 1 0.164 -0.998 -5.563 0.00 0.00 -0.000 A ATOM 72 C LIG 1 0.292 -2.176 -4.827 0.00 0.00 -0.000 A ENDBRANCH 60 67 BRANCH 60 73 ATOM 73 C LIG 1 1.786 -5.586 -5.315 0.00 0.00 +0.024 A ATOM 74 C LIG 1 2.677 -6.557 -4.858 0.00 0.00 -0.000 A ATOM 75 C LIG 1 3.054 -7.607 -5.694 0.00 0.00 -0.000 A ATOM 76 C LIG 1 2.539 -7.688 -6.988 0.00 0.00 +0.000 A ATOM 77 C LIG 1 1.647 -6.718 -7.445 0.00 0.00 -0.000 A ATOM 78 C LIG 1 1.270 -5.667 -6.609 0.00 0.00 -0.000 A ENDBRANCH 60 73 ENDBRANCH 59 60 ENDBRANCH 2 59 TORSDOF 21 ENDMDL MODEL 3220 REMARK Name = DCSD003568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.068 A ATOM 2 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.045 A ATOM 3 BR LIG 1 -1.885 6.036 -1.601 0.00 0.00 -0.048 Br ATOM 4 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.082 A ATOM 6 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.243 NA ATOM 7 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.022 A ATOM 8 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.038 A ATOM 9 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.107 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -5.622 6.270 -2.161 0.00 0.00 -0.009 C ATOM 13 C LIG 1 -4.923 5.343 -1.856 0.00 0.00 -0.049 C ENDBRANCH 1 13 BRANCH 9 14 ATOM 14 O LIG 1 1.478 2.153 -0.284 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 2.139 0.941 0.077 0.00 0.00 +0.253 C ENDBRANCH 9 14 TORSDOF 2 ENDMDL MODEL 3221 REMARK Name = DCSD003569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.145 -2.791 -3.338 0.00 0.00 +0.193 C ATOM 2 N LIG 1 3.487 -3.631 -4.080 0.00 0.00 -0.076 NA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 5.383 -2.138 -3.840 0.00 0.00 +0.125 A ATOM 4 N LIG 1 6.067 -1.254 -3.028 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 7.119 -0.807 -3.677 0.00 0.00 +0.181 A ATOM 6 S LIG 1 7.347 -1.406 -5.269 0.00 0.00 -0.038 S ATOM 7 C LIG 1 5.925 -2.349 -5.091 0.00 0.00 +0.109 A ATOM 8 CL LIG 1 5.383 -3.354 -6.364 0.00 0.00 -0.073 Cl BRANCH 5 9 ATOM 9 N LIG 1 8.012 0.083 -3.168 0.00 0.00 -0.205 N ATOM 10 H LIG 1 8.991 0.049 -3.477 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 7.687 1.115 -2.190 0.00 0.00 +0.134 C BRANCH 11 12 ATOM 12 C LIG 1 7.138 0.457 -0.885 0.00 0.00 +0.003 A ATOM 13 C LIG 1 7.547 -0.828 -0.526 0.00 0.00 -0.002 A ATOM 14 C LIG 1 7.057 -1.416 0.640 0.00 0.00 -0.000 A ATOM 15 C LIG 1 6.157 -0.720 1.447 0.00 0.00 +0.000 A ATOM 16 C LIG 1 5.748 0.565 1.089 0.00 0.00 -0.000 A ATOM 17 C LIG 1 6.238 1.153 -0.077 0.00 0.00 -0.002 A ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 C LIG 1 8.982 1.874 -1.765 0.00 0.00 +0.003 A ATOM 19 C LIG 1 8.906 3.204 -1.351 0.00 0.00 -0.002 A ATOM 20 C LIG 1 10.064 3.884 -0.971 0.00 0.00 -0.000 A ATOM 21 C LIG 1 11.297 3.234 -1.005 0.00 0.00 +0.000 A ATOM 22 C LIG 1 11.373 1.904 -1.419 0.00 0.00 -0.000 A ATOM 23 C LIG 1 10.216 1.224 -1.798 0.00 0.00 -0.002 A ENDBRANCH 11 18 BRANCH 11 24 ATOM 24 C LIG 1 6.645 2.013 -2.927 0.00 0.00 +0.003 A ATOM 25 C LIG 1 7.075 3.109 -3.675 0.00 0.00 -0.002 A ATOM 26 C LIG 1 6.145 3.913 -4.334 0.00 0.00 -0.000 A ATOM 27 C LIG 1 4.784 3.620 -4.245 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.354 2.524 -3.497 0.00 0.00 -0.000 A ATOM 29 C LIG 1 5.284 1.721 -2.838 0.00 0.00 -0.002 A ENDBRANCH 11 24 ENDBRANCH 9 11 ENDBRANCH 5 9 ENDBRANCH 1 3 BRANCH 1 32 ATOM 30 N LIG 1 2.809 -1.401 -1.938 0.00 0.00 -0.191 N ATOM 31 H LIG 1 2.578 -0.917 -2.793 0.00 0.00 +0.000 HD ATOM 32 C LIG 1 3.664 -2.469 -1.948 0.00 0.00 +0.288 C ATOM 33 O LIG 1 4.065 -3.159 -1.025 0.00 0.00 -0.267 OA BRANCH 30 37 ATOM 34 C LIG 1 -0.728 0.663 0.009 0.00 0.00 +0.132 C ATOM 35 N LIG 1 0.463 0.152 -0.402 0.00 0.00 -0.251 N ATOM 36 C LIG 1 0.717 -1.281 -0.469 0.00 0.00 +0.109 C ATOM 37 C LIG 1 2.204 -0.896 -0.709 0.00 0.00 +0.190 C ATOM 38 C LIG 1 0.215 -1.916 0.809 0.00 0.00 +0.028 C ATOM 39 C LIG 1 -1.290 -1.608 0.913 0.00 0.00 +0.036 C ATOM 40 C LIG 1 1.681 0.566 -0.807 0.00 0.00 +0.251 C ATOM 41 O LIG 1 2.162 1.647 -1.054 0.00 0.00 -0.273 OA ATOM 42 C LIG 1 -1.629 -0.147 0.614 0.00 0.00 +0.023 C BRANCH 34 43 ATOM 43 C LIG 1 -0.946 2.103 -0.202 0.00 0.00 +0.356 C ATOM 44 O LIG 1 -1.129 2.892 0.706 0.00 0.00 -0.243 OA BRANCH 43 45 ATOM 45 O LIG 1 -0.902 2.352 -1.533 0.00 0.00 -0.439 OA BRANCH 45 46 ATOM 46 C LIG 1 -1.098 3.721 -1.902 0.00 0.00 +0.214 C BRANCH 46 47 ATOM 47 C LIG 1 -2.567 4.053 -2.070 0.00 0.00 +0.022 A ATOM 48 C LIG 1 -3.462 3.068 -2.487 0.00 0.00 -0.001 A ATOM 49 C LIG 1 -4.814 3.373 -2.643 0.00 0.00 -0.000 A ATOM 50 C LIG 1 -5.272 4.664 -2.381 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -4.378 5.650 -1.963 0.00 0.00 -0.000 A ATOM 52 C LIG 1 -3.026 5.345 -1.808 0.00 0.00 -0.001 A ENDBRANCH 46 47 BRANCH 46 56 ATOM 53 C LIG 1 1.243 4.663 -5.389 0.00 0.00 +0.000 A ATOM 54 C LIG 1 0.762 3.367 -5.201 0.00 0.00 -0.000 A ATOM 55 C LIG 1 0.004 3.062 -4.071 0.00 0.00 -0.001 A ATOM 56 C LIG 1 -0.274 4.053 -3.129 0.00 0.00 +0.022 A ATOM 57 C LIG 1 0.207 5.348 -3.317 0.00 0.00 -0.001 A ATOM 58 C LIG 1 0.966 5.653 -4.447 0.00 0.00 -0.000 A ENDBRANCH 46 56 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 34 43 BRANCH 42 59 ATOM 59 S LIG 1 -3.206 0.390 1.143 0.00 0.00 -0.112 S BRANCH 59 60 ATOM 60 C LIG 1 -4.142 0.047 -0.360 0.00 0.00 +0.090 C BRANCH 60 61 ATOM 61 C LIG 1 -4.512 -1.406 -0.480 0.00 0.00 +0.008 A ATOM 62 C LIG 1 -4.109 -2.159 -1.571 0.00 0.00 +0.095 A ATOM 63 N LIG 1 -4.406 -3.467 -1.738 0.00 0.00 -0.243 NA ATOM 64 C LIG 1 -5.143 -4.045 -0.763 0.00 0.00 +0.099 A ATOM 65 C LIG 1 -5.594 -3.380 0.365 0.00 0.00 +0.020 A ATOM 66 C LIG 1 -5.268 -2.036 0.502 0.00 0.00 -0.000 A ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 42 59 ENDBRANCH 30 37 ENDBRANCH 1 32 BRANCH 2 67 ATOM 67 O LIG 1 2.359 -4.135 -3.419 0.00 0.00 -0.372 OA BRANCH 67 68 ATOM 68 C LIG 1 1.372 -4.432 -4.395 0.00 0.00 +0.217 C BRANCH 68 69 ATOM 69 C LIG 1 0.130 -4.986 -3.678 0.00 0.00 +0.024 A ATOM 70 C LIG 1 0.137 -5.140 -2.292 0.00 0.00 -0.000 A ATOM 71 C LIG 1 -0.990 -5.642 -1.641 0.00 0.00 -0.000 A ATOM 72 C LIG 1 -2.123 -5.990 -2.376 0.00 0.00 +0.000 A ATOM 73 C LIG 1 -2.130 -5.835 -3.763 0.00 0.00 -0.000 A ATOM 74 C LIG 1 -1.003 -5.333 -4.413 0.00 0.00 -0.000 A ENDBRANCH 68 69 BRANCH 68 75 ATOM 75 C LIG 1 1.230 -3.136 -5.205 0.00 0.00 +0.024 A ATOM 76 C LIG 1 2.039 -2.919 -6.321 0.00 0.00 -0.000 A ATOM 77 C LIG 1 1.911 -1.742 -7.057 0.00 0.00 -0.000 A ATOM 78 C LIG 1 0.973 -0.781 -6.678 0.00 0.00 +0.000 A ATOM 79 C LIG 1 0.164 -0.998 -5.563 0.00 0.00 -0.000 A ATOM 80 C LIG 1 0.292 -2.176 -4.827 0.00 0.00 -0.000 A ENDBRANCH 68 75 BRANCH 68 81 ATOM 81 C LIG 1 1.786 -5.586 -5.315 0.00 0.00 +0.024 A ATOM 82 C LIG 1 2.677 -6.557 -4.858 0.00 0.00 -0.000 A ATOM 83 C LIG 1 3.054 -7.607 -5.694 0.00 0.00 -0.000 A ATOM 84 C LIG 1 2.539 -7.688 -6.988 0.00 0.00 +0.000 A ATOM 85 C LIG 1 1.647 -6.718 -7.445 0.00 0.00 -0.000 A ATOM 86 C LIG 1 1.270 -5.667 -6.609 0.00 0.00 -0.000 A ENDBRANCH 68 81 ENDBRANCH 67 68 ENDBRANCH 2 67 TORSDOF 21 ENDMDL MODEL 3222 REMARK Name = DCSD003570 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.653 -1.284 4.720 0.00 0.00 -0.117 N ATOM 2 H LIG 1 -1.239 -0.587 5.334 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.115 -1.369 3.450 0.00 0.00 +0.427 C ATOM 4 O LIG 1 -1.446 -2.124 2.545 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.339 -2.892 6.829 0.00 0.00 +0.064 A ATOM 6 S LIG 1 -3.127 -1.681 6.894 0.00 0.00 -0.049 S ATOM 7 C LIG 1 -2.707 -2.047 5.271 0.00 0.00 +0.189 A ATOM 8 N LIG 1 -3.400 -3.001 4.689 0.00 0.00 -0.216 NA ATOM 9 C LIG 1 -4.334 -3.484 5.583 0.00 0.00 +0.124 A ATOM 10 BR LIG 1 -5.519 -4.878 5.089 0.00 0.00 -0.027 Br ENDBRANCH 1 7 BRANCH 3 11 ATOM 11 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 0.561 -0.399 2.072 0.00 0.00 +0.138 C ATOM 13 C LIG 1 1.204 -1.760 1.812 0.00 0.00 +0.044 C ATOM 14 C LIG 1 1.627 0.691 2.157 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -0.465 -0.065 0.989 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 3223 REMARK Name = DCSD003571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.133 -5.133 2.367 0.00 0.00 +0.193 C ATOM 2 N LIG 1 2.368 -5.339 2.021 0.00 0.00 -0.076 NA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -1.155 -6.515 4.765 0.00 0.00 +0.181 A ATOM 4 S LIG 1 0.062 -7.593 5.316 0.00 0.00 -0.038 S ATOM 5 C LIG 1 1.142 -6.923 4.164 0.00 0.00 +0.109 A ATOM 6 CL LIG 1 2.747 -7.500 4.038 0.00 0.00 -0.073 Cl ATOM 7 C LIG 1 0.501 -5.933 3.450 0.00 0.00 +0.125 A ATOM 8 N LIG 1 -0.816 -5.698 3.793 0.00 0.00 -0.220 NA BRANCH 3 9 ATOM 9 N LIG 1 -2.385 -6.551 5.342 0.00 0.00 -0.205 N ATOM 10 H LIG 1 -2.738 -7.436 5.724 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -3.273 -5.402 5.469 0.00 0.00 +0.134 C BRANCH 11 12 ATOM 12 C LIG 1 -4.636 -5.846 6.089 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -5.387 -4.943 6.841 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -6.604 -5.340 7.395 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -7.069 -6.639 7.198 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.318 -7.543 6.446 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -5.101 -7.146 5.891 0.00 0.00 -0.002 A ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 C LIG 1 -2.471 -4.407 6.364 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -2.615 -4.446 7.751 0.00 0.00 -0.002 A ATOM 20 C LIG 1 -1.898 -3.556 8.552 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -1.038 -2.628 7.965 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.894 -2.589 6.579 0.00 0.00 -0.000 A ATOM 23 C LIG 1 -1.611 -3.478 5.778 0.00 0.00 -0.002 A ENDBRANCH 11 18 BRANCH 11 27 ATOM 24 C LIG 1 -4.237 -3.829 1.528 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.939 -5.183 1.686 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -3.630 -5.687 2.949 0.00 0.00 -0.002 A ATOM 27 C LIG 1 -3.619 -4.837 4.055 0.00 0.00 +0.003 A ATOM 28 C LIG 1 -3.917 -3.484 3.898 0.00 0.00 -0.002 A ATOM 29 C LIG 1 -4.226 -2.980 2.634 0.00 0.00 -0.000 A ENDBRANCH 11 27 ENDBRANCH 9 11 ENDBRANCH 3 9 ENDBRANCH 1 7 BRANCH 1 30 ATOM 30 C LIG 1 0.315 -4.079 1.667 0.00 0.00 +0.288 C ATOM 31 O LIG 1 -0.315 -4.405 0.674 0.00 0.00 -0.267 OA ATOM 32 N LIG 1 0.414 -2.863 2.285 0.00 0.00 -0.191 N ATOM 33 H LIG 1 0.972 -2.751 3.117 0.00 0.00 +0.000 HD BRANCH 32 34 ATOM 34 C LIG 1 -0.286 -1.679 1.793 0.00 0.00 +0.190 C ATOM 35 C LIG 1 0.579 -0.647 1.017 0.00 0.00 +0.109 C ATOM 36 N LIG 1 0.136 0.320 2.015 0.00 0.00 -0.251 N ATOM 37 C LIG 1 0.358 1.652 1.881 0.00 0.00 +0.137 C ATOM 38 C LIG 1 0.771 2.134 0.691 0.00 0.00 +0.056 C ATOM 39 CL LIG 1 1.110 3.804 0.389 0.00 0.00 -0.085 Cl ATOM 40 C LIG 1 0.925 1.244 -0.530 0.00 0.00 +0.041 C ATOM 41 C LIG 1 0.224 -0.118 -0.359 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -0.458 -0.551 2.855 0.00 0.00 +0.251 C ATOM 43 O LIG 1 -0.978 -0.449 3.941 0.00 0.00 -0.273 OA BRANCH 37 44 ATOM 44 C LIG 1 0.090 2.517 3.037 0.00 0.00 +0.355 C ATOM 45 O LIG 1 -0.746 3.404 3.033 0.00 0.00 -0.243 OA BRANCH 44 46 ATOM 46 O LIG 1 0.911 2.148 4.051 0.00 0.00 -0.452 OA BRANCH 46 47 ATOM 47 C LIG 1 0.767 2.904 5.258 0.00 0.00 +0.137 C ATOM 48 C LIG 1 1.080 4.369 4.954 0.00 0.00 +0.044 C ATOM 49 C LIG 1 1.760 2.343 6.273 0.00 0.00 +0.044 C ATOM 50 C LIG 1 -0.666 2.746 5.763 0.00 0.00 +0.044 C ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 37 44 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 2 51 ATOM 51 O LIG 1 2.766 -4.487 0.981 0.00 0.00 -0.372 OA BRANCH 51 52 ATOM 52 C LIG 1 4.119 -4.776 0.666 0.00 0.00 +0.217 C BRANCH 52 53 ATOM 53 C LIG 1 4.880 -5.029 1.978 0.00 0.00 +0.024 A ATOM 54 C LIG 1 4.497 -4.367 3.144 0.00 0.00 -0.000 A ATOM 55 C LIG 1 5.187 -4.595 4.335 0.00 0.00 -0.000 A ATOM 56 C LIG 1 6.260 -5.486 4.359 0.00 0.00 +0.000 A ATOM 57 C LIG 1 6.643 -6.148 3.193 0.00 0.00 -0.000 A ATOM 58 C LIG 1 5.953 -5.919 2.002 0.00 0.00 -0.000 A ENDBRANCH 52 53 BRANCH 52 59 ATOM 59 C LIG 1 4.040 -5.913 -0.361 0.00 0.00 +0.024 A ATOM 60 C LIG 1 3.954 -5.618 -1.722 0.00 0.00 -0.000 A ATOM 61 C LIG 1 3.882 -6.651 -2.657 0.00 0.00 -0.000 A ATOM 62 C LIG 1 3.896 -7.979 -2.231 0.00 0.00 +0.000 A ATOM 63 C LIG 1 3.982 -8.274 -0.870 0.00 0.00 -0.000 A ATOM 64 C LIG 1 4.054 -7.242 0.065 0.00 0.00 -0.000 A ENDBRANCH 52 59 BRANCH 52 65 ATOM 65 C LIG 1 4.853 -3.572 0.066 0.00 0.00 +0.024 A ATOM 66 C LIG 1 4.161 -2.386 -0.180 0.00 0.00 -0.000 A ATOM 67 C LIG 1 4.828 -1.290 -0.727 0.00 0.00 -0.000 A ATOM 68 C LIG 1 6.187 -1.380 -1.028 0.00 0.00 +0.000 A ATOM 69 C LIG 1 6.879 -2.566 -0.783 0.00 0.00 -0.000 A ATOM 70 C LIG 1 6.212 -3.662 -0.236 0.00 0.00 -0.000 A ENDBRANCH 52 65 ENDBRANCH 51 52 ENDBRANCH 2 51 TORSDOF 16 ENDMDL MODEL 3224 REMARK Name = DCSD003572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.219 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -4.497 1.976 3.438 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -4.061 0.746 3.928 0.00 0.00 +0.009 A ATOM 4 C LIG 1 -4.528 -0.438 3.358 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -5.432 -0.391 2.296 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -5.868 0.840 1.806 0.00 0.00 +0.196 A ATOM 7 C LIG 1 -5.401 2.023 2.376 0.00 0.00 +0.042 A BRANCH 6 8 ATOM 8 O LIG 1 -6.751 0.885 0.771 0.00 0.00 -0.287 OA ATOM 9 H LIG 1 -6.981 -0.013 0.484 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.154 N ATOM 11 H LIG 1 -1.850 -0.605 3.940 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 -0.610 0.434 5.219 0.00 0.00 +0.422 C ATOM 13 O LIG 1 -0.425 1.262 6.105 0.00 0.00 -0.225 OA BRANCH 12 14 ATOM 14 O LIG 1 0.382 -0.299 4.626 0.00 0.00 -0.441 OA BRANCH 14 15 ATOM 15 C LIG 1 1.708 -0.056 5.098 0.00 0.00 +0.138 C ATOM 16 C LIG 1 2.053 1.411 4.843 0.00 0.00 +0.044 C ATOM 17 C LIG 1 2.648 -0.972 4.319 0.00 0.00 +0.044 C ATOM 18 C LIG 1 1.759 -0.376 6.591 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 1 10 BRANCH 1 19 ATOM 19 C LIG 1 -3.678 0.009 6.300 0.00 0.00 +0.342 C ATOM 20 O LIG 1 -3.197 -1.005 6.797 0.00 0.00 -0.248 OA BRANCH 19 21 ATOM 21 O LIG 1 -4.813 0.629 6.730 0.00 0.00 -0.443 OA ATOM 22 C LIG 1 -5.468 0.023 7.849 0.00 0.00 +0.256 C ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 7 ENDMDL MODEL 3225 REMARK Name = DCSD003573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.454 -1.840 1.206 0.00 0.00 +0.027 A ATOM 2 C LIG 1 1.632 -1.591 1.902 0.00 0.00 +0.036 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.014 A ATOM 4 C LIG 1 0.477 0.063 3.162 0.00 0.00 +0.096 A ATOM 5 N LIG 1 -0.687 -0.152 2.508 0.00 0.00 -0.243 NA ATOM 6 C LIG 1 -0.668 -1.100 1.545 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 S LIG 1 3.089 -2.534 1.478 0.00 0.00 -0.051 S ATOM 8 H LIG 1 2.531 -3.276 0.510 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 3 9 ATOM 9 C LIG 1 2.874 -0.297 3.690 0.00 0.00 +0.086 C BRANCH 9 10 ATOM 10 S LIG 1 3.235 -1.546 4.962 0.00 0.00 -0.134 S BRANCH 10 11 ATOM 11 C LIG 1 4.726 -0.792 5.650 0.00 0.00 +0.078 C BRANCH 11 12 ATOM 12 C LIG 1 4.405 0.290 6.672 0.00 0.00 +0.121 C BRANCH 12 13 ATOM 13 N LIG 1 5.580 0.879 7.255 0.00 0.00 -0.130 NA ATOM 14 H LIG 1 5.521 1.804 7.650 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 6.380 0.296 7.445 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 6 ENDMDL MODEL 3226 REMARK Name = DCSD003574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.946 -3.493 -3.748 0.00 0.00 -0.074 NA ATOM 2 C LIG 1 4.496 -2.603 -2.978 0.00 0.00 +0.210 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 5.725 -1.882 -3.404 0.00 0.00 +0.197 A ATOM 4 N LIG 1 6.262 -2.152 -4.594 0.00 0.00 -0.185 NA ATOM 5 S LIG 1 7.607 -1.166 -4.723 0.00 0.00 +0.053 S ATOM 6 C LIG 1 7.359 -0.462 -3.178 0.00 0.00 +0.219 A ATOM 7 N LIG 1 6.299 -0.942 -2.565 0.00 0.00 -0.199 NA BRANCH 6 8 ATOM 8 N LIG 1 8.202 0.484 -2.695 0.00 0.00 -0.098 N ATOM 9 H LIG 1 8.986 0.846 -3.252 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 8.038 0.947 -1.792 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 2 3 BRANCH 2 11 ATOM 11 C LIG 1 3.898 -2.291 -1.631 0.00 0.00 +0.289 C ATOM 12 O LIG 1 4.274 -2.942 -0.669 0.00 0.00 -0.267 OA ATOM 13 N LIG 1 2.981 -1.278 -1.703 0.00 0.00 -0.191 N ATOM 14 H LIG 1 2.783 -0.823 -2.580 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 CA LIG 1 2.260 -0.794 -0.529 0.00 0.00 +0.190 C ATOM 16 C LIG 1 1.152 -1.733 0.028 0.00 0.00 +0.109 C ATOM 17 N LIG 1 0.246 -0.608 -0.172 0.00 0.00 -0.249 N ATOM 18 CA LIG 1 -1.015 -0.606 0.321 0.00 0.00 +0.167 C ATOM 19 C LIG 1 -1.385 -1.536 1.223 0.00 0.00 +0.171 C ATOM 20 C LIG 1 -0.399 -2.555 1.767 0.00 0.00 +0.070 C ATOM 21 C LIG 1 1.067 -2.174 1.477 0.00 0.00 +0.030 C ATOM 22 C LIG 1 1.093 0.187 -0.854 0.00 0.00 +0.251 C ATOM 23 O LIG 1 0.976 1.257 -1.403 0.00 0.00 -0.273 OA BRANCH 18 24 ATOM 24 C LIG 1 -2.010 0.469 -0.080 0.00 0.00 +0.404 C ATOM 25 OXT LIG 1 -2.300 0.492 -1.307 0.00 0.00 -0.239 OA ATOM 26 O LIG 1 -2.415 1.197 0.866 0.00 0.00 -0.239 OA ENDBRANCH 18 24 BRANCH 19 27 ATOM 27 O LIG 1 -2.657 -1.588 1.753 0.00 0.00 -0.341 OA BRANCH 27 28 ATOM 28 S LIG 1 -3.560 -2.918 1.541 0.00 0.00 +0.222 S ATOM 29 O LIG 1 -3.302 -3.860 2.612 0.00 0.00 -0.128 OA ATOM 30 O LIG 1 -3.533 -3.311 0.147 0.00 0.00 -0.128 OA BRANCH 28 31 ATOM 31 C LIG 1 -5.110 -2.141 1.860 0.00 0.00 +0.556 C ATOM 32 F LIG 1 -5.286 -1.040 1.090 0.00 0.00 -0.148 F ATOM 33 F LIG 1 -5.208 -1.748 3.152 0.00 0.00 -0.148 F ATOM 34 F LIG 1 -6.149 -2.975 1.614 0.00 0.00 -0.148 F ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 19 27 ENDBRANCH 13 15 ENDBRANCH 2 11 BRANCH 1 35 ATOM 35 O LIG 1 2.805 -4.056 -3.159 0.00 0.00 -0.372 OA BRANCH 35 36 ATOM 36 C LIG 1 1.911 -4.428 -4.196 0.00 0.00 +0.217 C BRANCH 36 40 ATOM 37 C LIG 1 -1.619 -6.170 -2.399 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -0.564 -5.742 -1.592 0.00 0.00 -0.000 A ATOM 39 C LIG 1 0.574 -5.181 -2.172 0.00 0.00 -0.000 A ATOM 40 C LIG 1 0.657 -5.047 -3.558 0.00 0.00 +0.024 A ATOM 41 C LIG 1 -0.398 -5.475 -4.364 0.00 0.00 -0.000 A ATOM 42 C LIG 1 -1.535 -6.037 -3.785 0.00 0.00 -0.000 A ENDBRANCH 36 40 BRANCH 36 43 ATOM 43 C LIG 1 2.459 -5.568 -5.062 0.00 0.00 +0.024 A ATOM 44 C LIG 1 3.373 -6.475 -4.524 0.00 0.00 -0.000 A ATOM 45 C LIG 1 3.872 -7.512 -5.312 0.00 0.00 -0.000 A ATOM 46 C LIG 1 3.456 -7.644 -6.637 0.00 0.00 +0.000 A ATOM 47 C LIG 1 2.542 -6.737 -7.175 0.00 0.00 -0.000 A ATOM 48 C LIG 1 2.043 -5.700 -6.387 0.00 0.00 -0.000 A ENDBRANCH 36 43 BRANCH 36 49 ATOM 49 C LIG 1 1.749 -3.156 -5.039 0.00 0.00 +0.024 A ATOM 50 C LIG 1 2.621 -2.906 -6.098 0.00 0.00 -0.000 A ATOM 51 C LIG 1 2.474 -1.750 -6.864 0.00 0.00 -0.000 A ATOM 52 C LIG 1 1.455 -0.844 -6.571 0.00 0.00 +0.000 A ATOM 53 C LIG 1 0.583 -1.094 -5.512 0.00 0.00 -0.000 A ATOM 54 C LIG 1 0.730 -2.250 -4.745 0.00 0.00 -0.000 A ENDBRANCH 36 49 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 13 ENDMDL MODEL 3227 REMARK Name = DCSD003575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.496 -2.603 -2.978 0.00 0.00 +0.193 C ATOM 2 N LIG 1 3.946 -3.493 -3.748 0.00 0.00 -0.076 NA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 7.091 -0.167 -3.453 0.00 0.00 +0.181 A ATOM 4 S LIG 1 7.934 -1.254 -4.479 0.00 0.00 -0.038 S ATOM 5 C LIG 1 6.687 -2.407 -4.241 0.00 0.00 +0.109 A ATOM 6 CL LIG 1 6.764 -3.939 -4.998 0.00 0.00 -0.073 Cl ATOM 7 C LIG 1 5.725 -1.882 -3.404 0.00 0.00 +0.125 A ATOM 8 N LIG 1 5.955 -0.598 -2.951 0.00 0.00 -0.220 NA BRANCH 3 9 ATOM 9 N LIG 1 7.619 1.062 -3.210 0.00 0.00 -0.205 N ATOM 10 H LIG 1 8.639 1.185 -3.218 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 6.835 2.260 -2.930 0.00 0.00 +0.134 C BRANCH 11 12 ATOM 12 C LIG 1 7.784 3.454 -2.600 0.00 0.00 +0.003 A ATOM 13 C LIG 1 7.382 4.761 -2.878 0.00 0.00 -0.002 A ATOM 14 C LIG 1 8.230 5.829 -2.584 0.00 0.00 -0.000 A ATOM 15 C LIG 1 9.479 5.590 -2.012 0.00 0.00 +0.000 A ATOM 16 C LIG 1 9.881 4.284 -1.733 0.00 0.00 -0.000 A ATOM 17 C LIG 1 9.033 3.216 -2.027 0.00 0.00 -0.002 A ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 C LIG 1 5.993 2.466 -4.228 0.00 0.00 +0.003 A ATOM 19 C LIG 1 6.493 3.253 -5.265 0.00 0.00 -0.002 A ATOM 20 C LIG 1 5.741 3.438 -6.425 0.00 0.00 -0.000 A ATOM 21 C LIG 1 4.489 2.837 -6.548 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.988 2.050 -5.510 0.00 0.00 -0.000 A ATOM 23 C LIG 1 4.740 1.865 -4.350 0.00 0.00 -0.002 A ENDBRANCH 11 18 BRANCH 11 27 ATOM 24 C LIG 1 4.428 1.654 0.643 0.00 0.00 +0.000 A ATOM 25 C LIG 1 5.639 0.978 0.495 0.00 0.00 -0.000 A ATOM 26 C LIG 1 6.411 1.172 -0.650 0.00 0.00 -0.002 A ATOM 27 C LIG 1 5.971 2.043 -1.648 0.00 0.00 +0.003 A ATOM 28 C LIG 1 4.760 2.718 -1.500 0.00 0.00 -0.002 A ATOM 29 C LIG 1 3.988 2.524 -0.354 0.00 0.00 -0.000 A ENDBRANCH 11 27 ENDBRANCH 9 11 ENDBRANCH 3 9 ENDBRANCH 1 7 BRANCH 1 30 ATOM 30 C LIG 1 3.898 -2.291 -1.631 0.00 0.00 +0.288 C ATOM 31 O LIG 1 4.274 -2.942 -0.669 0.00 0.00 -0.267 OA ATOM 32 N LIG 1 2.981 -1.278 -1.703 0.00 0.00 -0.191 N ATOM 33 H LIG 1 2.783 -0.823 -2.580 0.00 0.00 +0.000 HD BRANCH 32 34 ATOM 34 CA LIG 1 2.260 -0.794 -0.529 0.00 0.00 +0.190 C ATOM 35 C LIG 1 1.152 -1.733 0.028 0.00 0.00 +0.109 C ATOM 36 N LIG 1 0.246 -0.608 -0.172 0.00 0.00 -0.249 N ATOM 37 CA LIG 1 -1.015 -0.606 0.321 0.00 0.00 +0.167 C ATOM 38 C LIG 1 -1.385 -1.536 1.223 0.00 0.00 +0.171 C ATOM 39 C LIG 1 -0.399 -2.555 1.767 0.00 0.00 +0.070 C ATOM 40 C LIG 1 1.067 -2.174 1.477 0.00 0.00 +0.030 C ATOM 41 C LIG 1 1.093 0.187 -0.854 0.00 0.00 +0.251 C ATOM 42 O LIG 1 0.976 1.257 -1.403 0.00 0.00 -0.273 OA BRANCH 37 43 ATOM 43 C LIG 1 -2.010 0.469 -0.080 0.00 0.00 +0.404 C ATOM 44 OXT LIG 1 -2.300 0.492 -1.307 0.00 0.00 -0.239 OA ATOM 45 O LIG 1 -2.415 1.197 0.866 0.00 0.00 -0.239 OA ENDBRANCH 37 43 BRANCH 38 46 ATOM 46 O LIG 1 -2.657 -1.588 1.753 0.00 0.00 -0.341 OA BRANCH 46 47 ATOM 47 S LIG 1 -3.560 -2.918 1.541 0.00 0.00 +0.222 S ATOM 48 O LIG 1 -3.302 -3.860 2.612 0.00 0.00 -0.128 OA ATOM 49 O LIG 1 -3.533 -3.311 0.147 0.00 0.00 -0.128 OA BRANCH 47 50 ATOM 50 C LIG 1 -5.110 -2.141 1.860 0.00 0.00 +0.556 C ATOM 51 F LIG 1 -5.286 -1.040 1.090 0.00 0.00 -0.148 F ATOM 52 F LIG 1 -5.208 -1.748 3.152 0.00 0.00 -0.148 F ATOM 53 F LIG 1 -6.149 -2.975 1.614 0.00 0.00 -0.148 F ENDBRANCH 47 50 ENDBRANCH 46 47 ENDBRANCH 38 46 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 2 54 ATOM 54 O LIG 1 2.805 -4.056 -3.159 0.00 0.00 -0.372 OA BRANCH 54 55 ATOM 55 C LIG 1 1.911 -4.428 -4.196 0.00 0.00 +0.217 C BRANCH 55 56 ATOM 56 C LIG 1 0.657 -5.047 -3.558 0.00 0.00 +0.024 A ATOM 57 C LIG 1 0.574 -5.181 -2.172 0.00 0.00 -0.000 A ATOM 58 C LIG 1 -0.564 -5.742 -1.592 0.00 0.00 -0.000 A ATOM 59 C LIG 1 -1.619 -6.170 -2.399 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -1.535 -6.037 -3.785 0.00 0.00 -0.000 A ATOM 61 C LIG 1 -0.398 -5.475 -4.364 0.00 0.00 -0.000 A ENDBRANCH 55 56 BRANCH 55 62 ATOM 62 C LIG 1 1.749 -3.156 -5.039 0.00 0.00 +0.024 A ATOM 63 C LIG 1 2.621 -2.906 -6.098 0.00 0.00 -0.000 A ATOM 64 C LIG 1 2.474 -1.750 -6.864 0.00 0.00 -0.000 A ATOM 65 C LIG 1 1.455 -0.844 -6.571 0.00 0.00 +0.000 A ATOM 66 C LIG 1 0.583 -1.094 -5.512 0.00 0.00 -0.000 A ATOM 67 C LIG 1 0.730 -2.250 -4.745 0.00 0.00 -0.000 A ENDBRANCH 55 62 BRANCH 55 68 ATOM 68 C LIG 1 2.459 -5.568 -5.062 0.00 0.00 +0.024 A ATOM 69 C LIG 1 3.373 -6.475 -4.524 0.00 0.00 -0.000 A ATOM 70 C LIG 1 3.872 -7.512 -5.312 0.00 0.00 -0.000 A ATOM 71 C LIG 1 3.456 -7.644 -6.637 0.00 0.00 +0.000 A ATOM 72 C LIG 1 2.542 -6.737 -7.175 0.00 0.00 -0.000 A ATOM 73 C LIG 1 2.043 -5.700 -6.387 0.00 0.00 -0.000 A ENDBRANCH 55 68 ENDBRANCH 54 55 ENDBRANCH 2 54 TORSDOF 17 ENDMDL MODEL 3228 REMARK Name = DCSD003576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.868 3.337 1.671 0.00 0.00 +0.084 A ATOM 2 S LIG 1 -1.985 4.689 2.239 0.00 0.00 -0.082 S ATOM 3 C LIG 1 -2.065 4.131 3.856 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.750 2.940 3.958 0.00 0.00 -0.013 A ATOM 5 C LIG 1 -3.215 2.480 2.693 0.00 0.00 +0.007 A ENDROOT BRANCH 1 8 ATOM 6 N LIG 1 -3.878 2.100 -0.166 0.00 0.00 -0.196 N ATOM 7 H LIG 1 -4.133 1.394 0.517 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -3.148 3.225 0.276 0.00 0.00 +0.271 C ATOM 9 O LIG 1 -2.744 4.087 -0.547 0.00 0.00 -0.268 OA BRANCH 6 10 ATOM 10 C LIG 1 -4.220 1.835 -1.545 0.00 0.00 +0.142 C BRANCH 10 12 ATOM 11 C LIG 1 -6.726 1.851 -1.496 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -5.541 2.440 -1.923 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -5.584 3.592 -2.700 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -6.828 4.111 -3.021 0.00 0.00 +0.099 A ATOM 15 N LIG 1 -8.001 3.567 -2.625 0.00 0.00 -0.242 NA ATOM 16 C LIG 1 -7.919 2.449 -1.870 0.00 0.00 +0.099 A ENDBRANCH 10 12 ENDBRANCH 6 10 ENDBRANCH 1 8 BRANCH 4 17 ATOM 17 C LIG 1 -2.981 2.208 5.257 0.00 0.00 +0.050 C BRANCH 17 18 ATOM 18 C LIG 1 -4.273 2.625 5.955 0.00 0.00 +0.123 C BRANCH 18 19 ATOM 19 N LIG 1 -5.447 2.355 5.156 0.00 0.00 -0.168 N ATOM 20 H LIG 1 -5.899 1.452 5.260 0.00 0.00 +0.000 HD ATOM 21 C LIG 1 -5.987 3.254 4.260 0.00 0.00 +0.421 C ATOM 22 O LIG 1 -5.555 4.378 4.025 0.00 0.00 -0.225 OA BRANCH 21 23 ATOM 23 O LIG 1 -7.088 2.707 3.661 0.00 0.00 -0.441 OA BRANCH 23 24 ATOM 24 C LIG 1 -7.754 3.531 2.703 0.00 0.00 +0.138 C ATOM 25 C LIG 1 -8.237 4.800 3.405 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -8.938 2.736 2.156 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -6.770 3.868 1.585 0.00 0.00 +0.044 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 8 ENDMDL MODEL 3229 REMARK Name = DCSD003577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.878 2.099 -0.159 0.00 0.00 -0.096 N ATOM 2 H LIG 1 -4.180 1.362 0.470 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.148 3.225 0.276 0.00 0.00 +0.289 C ATOM 4 O LIG 1 -2.749 4.087 -0.549 0.00 0.00 -0.266 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.868 3.337 1.671 0.00 0.00 +0.086 A ATOM 6 S LIG 1 -1.985 4.689 2.239 0.00 0.00 -0.082 S ATOM 7 C LIG 1 -2.065 4.131 3.856 0.00 0.00 +0.031 A ATOM 8 C LIG 1 -2.750 2.940 3.958 0.00 0.00 -0.013 A ATOM 9 C LIG 1 -3.215 2.480 2.693 0.00 0.00 +0.007 A BRANCH 8 10 ATOM 10 C LIG 1 -2.981 2.208 5.257 0.00 0.00 +0.050 C BRANCH 10 11 ATOM 11 C LIG 1 -4.273 2.625 5.955 0.00 0.00 +0.123 C BRANCH 11 12 ATOM 12 N LIG 1 -5.447 2.355 5.156 0.00 0.00 -0.168 N ATOM 13 H LIG 1 -5.631 1.394 4.886 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -6.330 3.329 4.739 0.00 0.00 +0.421 C ATOM 15 O LIG 1 -6.242 4.527 4.983 0.00 0.00 -0.225 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.333 2.760 4.003 0.00 0.00 -0.441 OA BRANCH 16 17 ATOM 17 C LIG 1 -8.327 3.656 3.502 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -9.005 4.342 4.688 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -9.337 2.827 2.712 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -7.646 4.681 2.596 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 N LIG 1 -4.180 1.902 -1.513 0.00 0.00 -0.131 N ATOM 22 C LIG 1 -3.209 1.225 -2.271 0.00 0.00 +0.426 C ATOM 23 O LIG 1 -3.278 0.953 -3.466 0.00 0.00 -0.224 OA BRANCH 21 25 ATOM 24 C LIG 1 -5.455 2.734 -3.433 0.00 0.00 +0.037 A ATOM 25 C LIG 1 -5.410 2.365 -2.093 0.00 0.00 +0.081 A ATOM 26 C LIG 1 -6.560 2.448 -1.316 0.00 0.00 +0.037 A ATOM 27 C LIG 1 -7.721 2.901 -1.922 0.00 0.00 +0.100 A ATOM 28 N LIG 1 -7.803 3.268 -3.221 0.00 0.00 -0.242 NA ATOM 29 C LIG 1 -6.665 3.174 -3.944 0.00 0.00 +0.100 A ENDBRANCH 21 25 BRANCH 22 30 ATOM 30 O LIG 1 -2.123 0.861 -1.507 0.00 0.00 -0.441 OA BRANCH 30 31 ATOM 31 C LIG 1 -1.079 0.150 -2.183 0.00 0.00 +0.138 C ATOM 32 C LIG 1 -1.658 -1.151 -2.738 0.00 0.00 +0.044 C ATOM 33 C LIG 1 0.016 -0.143 -1.161 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -0.542 1.030 -3.310 0.00 0.00 +0.044 C ENDBRANCH 30 31 ENDBRANCH 22 30 ENDBRANCH 1 21 TORSDOF 10 ENDMDL MODEL 3230 REMARK Name = DCSD003578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.312 1.051 -8.424 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -2.740 -0.081 -9.117 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -3.306 -1.151 -8.425 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -3.444 -1.089 -7.038 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -3.017 0.043 -6.344 0.00 0.00 -0.021 A ATOM 6 C LIG 1 -2.450 1.113 -7.037 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.595 -0.146 -10.563 0.00 0.00 +0.346 C ATOM 8 O LIG 1 -1.698 0.420 -11.203 0.00 0.00 -0.244 OA BRANCH 7 9 ATOM 9 O LIG 1 -3.604 -0.921 -11.132 0.00 0.00 -0.416 OA BRANCH 9 10 ATOM 10 C LIG 1 -3.527 -1.028 -12.523 0.00 0.00 +0.208 A ATOM 11 C LIG 1 -4.179 -0.097 -13.331 0.00 0.00 +0.206 A ATOM 12 F LIG 1 -4.881 0.903 -12.779 0.00 0.00 -0.198 F ATOM 13 C LIG 1 -4.101 -0.202 -14.720 0.00 0.00 +0.200 A ATOM 14 F LIG 1 -4.727 0.693 -15.496 0.00 0.00 -0.199 F ATOM 15 C LIG 1 -3.371 -1.239 -15.301 0.00 0.00 +0.199 A ATOM 16 F LIG 1 -3.296 -1.341 -16.634 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -2.719 -2.171 -14.493 0.00 0.00 +0.200 A ATOM 18 F LIG 1 -2.019 -3.167 -15.050 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -2.797 -2.065 -13.104 0.00 0.00 +0.206 A ATOM 20 F LIG 1 -2.167 -2.962 -12.333 0.00 0.00 -0.198 F ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 21 ATOM 21 C LIG 1 -3.165 0.109 -4.844 0.00 0.00 +0.044 C BRANCH 21 22 ATOM 22 C LIG 1 -1.950 -0.439 -4.100 0.00 0.00 +0.077 C BRANCH 22 23 ATOM 23 N LIG 1 -2.114 -0.395 -2.648 0.00 0.00 -0.270 NA ATOM 24 C LIG 1 -1.219 -1.363 -1.998 0.00 0.00 +0.094 C ATOM 25 C LIG 1 -1.413 -1.349 -0.482 0.00 0.00 +0.114 C ATOM 26 N LIG 1 -1.273 0.002 0.056 0.00 0.00 -0.243 N ATOM 27 C LIG 1 -2.064 1.028 -0.627 0.00 0.00 +0.114 C ATOM 28 C LIG 1 -0.531 0.229 1.218 0.00 0.00 +0.405 C ATOM 29 O LIG 1 0.134 -0.629 1.794 0.00 0.00 -0.226 OA ATOM 30 C LIG 1 -1.860 0.963 -2.141 0.00 0.00 +0.094 C BRANCH 28 31 ATOM 31 O LIG 1 -0.623 1.523 1.657 0.00 0.00 -0.442 OA BRANCH 31 32 ATOM 32 C LIG 1 0.108 1.839 2.848 0.00 0.00 +0.138 C ATOM 33 C LIG 1 -0.416 0.967 3.987 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -0.125 3.318 3.152 0.00 0.00 +0.044 C ATOM 35 C LIG 1 1.591 1.570 2.593 0.00 0.00 +0.044 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 5 21 TORSDOF 8 ENDMDL MODEL 3231 REMARK Name = DCSD003579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.078 -0.661 0.800 0.00 0.00 +0.406 C ATOM 2 O LIG 1 1.213 -1.801 1.240 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -0.106 -0.165 0.277 0.00 0.00 -0.235 N ATOM 4 C LIG 1 -0.329 1.205 -0.174 0.00 0.00 +0.180 C ATOM 5 C LIG 1 -1.845 1.315 -0.331 0.00 0.00 +0.065 C ATOM 6 C LIG 1 -2.292 -0.120 -0.611 0.00 0.00 +0.167 C ATOM 7 C LIG 1 -1.322 -0.965 0.201 0.00 0.00 +0.129 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 0.323 1.497 -1.512 0.00 0.00 +0.336 C ATOM 9 O LIG 1 1.026 0.701 -2.120 0.00 0.00 -0.248 OA BRANCH 8 10 ATOM 10 O LIG 1 0.003 2.762 -1.909 0.00 0.00 -0.443 OA ATOM 11 C LIG 1 0.557 3.171 -3.163 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 12 ATOM 12 O LIG 1 2.084 0.268 0.769 0.00 0.00 -0.429 OA BRANCH 12 13 ATOM 13 C LIG 1 3.348 -0.159 1.289 0.00 0.00 +0.237 C BRANCH 13 15 ATOM 14 C LIG 1 4.876 1.302 -0.060 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.329 0.971 1.180 0.00 0.00 +0.022 A ATOM 16 C LIG 1 4.694 1.690 2.318 0.00 0.00 +0.006 A ATOM 17 C LIG 1 5.606 2.740 2.216 0.00 0.00 +0.075 A ATOM 18 C LIG 1 6.153 3.071 0.977 0.00 0.00 +0.290 A ATOM 19 C LIG 1 5.788 2.352 -0.161 0.00 0.00 +0.075 A BRANCH 18 20 ATOM 20 N LIG 1 7.082 4.141 0.874 0.00 0.00 +0.081 N ATOM 21 O LIG 1 7.396 4.775 1.909 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 7.562 4.423 -0.251 0.00 0.00 -0.576 OA ENDBRANCH 18 20 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 6 23 ATOM 23 O LIG 1 -2.139 -0.428 -1.992 0.00 0.00 -0.225 OA BRANCH 23 24 ATOM 24 S LIG 1 -3.279 0.088 -3.040 0.00 0.00 +0.096 S ATOM 25 O LIG 1 -4.592 -0.241 -2.524 0.00 0.00 -0.146 OA ATOM 26 O LIG 1 -2.945 1.422 -3.497 0.00 0.00 -0.146 OA ATOM 27 C LIG 1 -2.893 -1.055 -4.342 0.00 0.00 +0.210 C ENDBRANCH 23 24 ENDBRANCH 6 23 TORSDOF 8 ENDMDL MODEL 3232 REMARK Name = DCSD003580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.741 6.342 5.328 0.00 0.00 -0.470 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.673 7.033 4.158 0.00 0.00 +0.140 A ATOM 3 C LIG 1 -3.692 6.908 3.213 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -3.621 7.615 2.013 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -2.531 8.447 1.757 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -1.512 8.572 2.701 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.583 7.865 3.902 0.00 0.00 +0.037 A BRANCH 5 8 ATOM 8 CA LIG 1 -2.454 9.213 0.456 0.00 0.00 +0.223 C BRANCH 8 9 ATOM 9 N LIG 1 -2.354 8.329 -0.682 0.00 0.00 -0.154 N ATOM 10 H LIG 1 -3.047 8.418 -1.419 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -1.372 7.372 -0.824 0.00 0.00 +0.422 C ATOM 12 O LIG 1 -0.471 7.146 -0.023 0.00 0.00 -0.225 OA BRANCH 11 13 ATOM 13 O LIG 1 -1.546 6.699 -2.002 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 -0.595 5.672 -2.283 0.00 0.00 +0.138 C ATOM 15 C LIG 1 0.795 6.303 -2.355 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -0.972 5.050 -3.626 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -0.662 4.628 -1.169 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 8 9 BRANCH 8 18 ATOM 18 C LIG 1 -3.634 10.189 0.378 0.00 0.00 +0.389 C ATOM 19 OXT LIG 1 -4.048 10.471 -0.782 0.00 0.00 -0.243 OA ATOM 20 O LIG 1 -4.053 10.603 1.498 0.00 0.00 -0.243 OA ENDBRANCH 8 18 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 -3.389 6.984 6.425 0.00 0.00 +0.189 C BRANCH 21 25 ATOM 22 C LIG 1 -2.844 11.258 6.024 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -1.926 10.503 6.756 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -2.103 9.125 6.884 0.00 0.00 -0.000 A ATOM 25 C LIG 1 -3.196 8.502 6.282 0.00 0.00 +0.021 A ATOM 26 C LIG 1 -4.113 9.258 5.551 0.00 0.00 -0.000 A ATOM 27 C LIG 1 -3.937 10.635 5.422 0.00 0.00 -0.000 A ENDBRANCH 21 25 BRANCH 21 28 ATOM 28 C LIG 1 -2.719 6.673 7.768 0.00 0.00 +0.021 A ATOM 29 C LIG 1 -1.644 5.785 7.821 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -1.034 5.502 9.042 0.00 0.00 -0.000 A ATOM 31 C LIG 1 -1.498 6.106 10.211 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.572 6.994 10.158 0.00 0.00 -0.000 A ATOM 33 C LIG 1 -3.183 7.277 8.936 0.00 0.00 -0.000 A ENDBRANCH 21 28 BRANCH 21 34 ATOM 34 C LIG 1 -4.819 6.426 6.407 0.00 0.00 +0.021 A ATOM 35 C LIG 1 -5.061 5.144 5.915 0.00 0.00 -0.000 A ATOM 36 C LIG 1 -6.360 4.636 5.898 0.00 0.00 -0.000 A ATOM 37 C LIG 1 -7.418 5.412 6.373 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.176 6.694 6.865 0.00 0.00 -0.000 A ATOM 39 C LIG 1 -5.877 7.202 6.882 0.00 0.00 -0.000 A ENDBRANCH 21 34 ENDBRANCH 1 21 TORSDOF 10 ENDMDL MODEL 3233 REMARK Name = DCSD003581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.223 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -4.276 2.833 4.491 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -3.093 2.190 4.854 0.00 0.00 +0.009 A ATOM 4 C LIG 1 -1.918 2.926 5.010 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -1.927 4.306 4.802 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -3.111 4.949 4.439 0.00 0.00 +0.196 A ATOM 7 C LIG 1 -4.285 4.212 4.284 0.00 0.00 +0.042 A BRANCH 6 8 ATOM 8 O LIG 1 -3.120 6.294 4.236 0.00 0.00 -0.287 OA ATOM 9 H LIG 1 -2.234 6.662 4.381 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.154 N ATOM 11 H LIG 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 -1.296 0.230 3.407 0.00 0.00 +0.422 C ATOM 13 O LIG 1 -1.798 0.854 2.478 0.00 0.00 -0.225 OA BRANCH 12 14 ATOM 14 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 14 15 ATOM 15 C LIG 1 0.562 -0.396 2.073 0.00 0.00 +0.138 C ATOM 16 C LIG 1 -0.346 -1.018 1.014 0.00 0.00 +0.044 C ATOM 17 C LIG 1 1.855 -1.197 2.208 0.00 0.00 +0.044 C ATOM 18 C LIG 1 0.867 1.064 1.740 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 1 10 BRANCH 1 19 ATOM 19 C LIG 1 -3.459 0.404 6.535 0.00 0.00 +0.389 C ATOM 20 OXT LIG 1 -4.503 -0.285 6.714 0.00 0.00 -0.243 OA ATOM 21 O LIG 1 -2.672 0.899 7.394 0.00 0.00 -0.243 OA ENDBRANCH 1 19 TORSDOF 6 ENDMDL MODEL 3234 REMARK Name = DCSD003582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.112 -0.705 4.244 0.00 0.00 +0.235 C ATOM 2 N LIG 1 -0.984 -0.223 3.822 0.00 0.00 -0.073 NA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.538 -0.465 5.622 0.00 0.00 +0.199 A ATOM 4 N LIG 1 -3.700 -0.965 6.042 0.00 0.00 -0.185 NA ATOM 5 S LIG 1 -3.848 -0.494 7.641 0.00 0.00 +0.053 S ATOM 6 C LIG 1 -2.347 0.338 7.635 0.00 0.00 +0.219 A ATOM 7 N LIG 1 -1.736 0.277 6.472 0.00 0.00 -0.199 NA BRANCH 6 8 ATOM 8 N LIG 1 -1.894 0.974 8.744 0.00 0.00 -0.098 N ATOM 9 H LIG 1 -2.406 0.941 9.635 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -0.977 1.436 8.767 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 C LIG 1 -2.961 -1.503 3.307 0.00 0.00 +0.411 C ATOM 12 O LIG 1 -2.731 -2.746 3.303 0.00 0.00 -0.239 OA ATOM 13 O LIG 1 -3.798 -0.831 2.640 0.00 0.00 -0.239 OA ENDBRANCH 1 11 BRANCH 2 14 ATOM 14 O LIG 1 -0.738 -0.550 2.482 0.00 0.00 -0.374 OA BRANCH 14 15 ATOM 15 C LIG 1 0.511 0.018 2.112 0.00 0.00 +0.249 C ATOM 16 C LIG 1 0.411 1.535 2.268 0.00 0.00 +0.058 C ATOM 17 C LIG 1 0.794 -0.363 0.662 0.00 0.00 +0.058 C BRANCH 15 18 ATOM 18 C LIG 1 1.621 -0.543 2.998 0.00 0.00 +0.356 C ATOM 19 O LIG 1 1.433 -1.339 3.910 0.00 0.00 -0.246 OA BRANCH 18 20 ATOM 20 O LIG 1 2.828 -0.006 2.653 0.00 0.00 -0.453 OA BRANCH 20 21 ATOM 21 C LIG 1 3.943 -0.431 3.444 0.00 0.00 +0.136 C ATOM 22 C LIG 1 3.692 -0.026 4.896 0.00 0.00 +0.044 C ATOM 23 C LIG 1 5.187 0.269 2.900 0.00 0.00 +0.044 C ATOM 24 C LIG 1 4.080 -1.947 3.316 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 2 14 TORSDOF 8 ENDMDL MODEL 3235 REMARK Name = DCSD003583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.951 1.748 -3.988 0.00 0.00 +0.210 A ATOM 2 S LIG 1 2.450 3.228 -4.696 0.00 0.00 -0.023 S ATOM 3 C LIG 1 1.392 2.859 -5.994 0.00 0.00 +0.202 A ATOM 4 N LIG 1 0.743 1.721 -5.869 0.00 0.00 -0.124 NA ATOM 5 N LIG 1 1.069 1.070 -4.692 0.00 0.00 -0.133 NA ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 1.275 3.713 -7.043 0.00 0.00 -0.211 N ATOM 7 H LIG 1 1.824 4.581 -7.053 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.408 3.495 -8.196 0.00 0.00 +0.138 C ENDBRANCH 3 6 BRANCH 1 9 ATOM 9 C LIG 1 2.487 1.297 -2.679 0.00 0.00 +0.367 C ATOM 10 O LIG 1 3.305 1.934 -2.035 0.00 0.00 -0.242 OA BRANCH 9 11 ATOM 11 O LIG 1 1.943 0.101 -2.319 0.00 0.00 -0.444 OA BRANCH 11 12 ATOM 12 C LIG 1 2.378 -0.436 -1.079 0.00 0.00 +0.209 C ATOM 13 C LIG 1 1.678 -1.757 -0.840 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 3236 REMARK Name = DCSD003584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -2.657 -0.794 -1.708 0.00 0.00 +0.087 S ATOM 2 O LIG 1 -3.491 0.196 -2.368 0.00 0.00 -0.147 OA ATOM 3 O LIG 1 -3.133 -1.554 -0.565 0.00 0.00 -0.147 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 -1.241 -0.035 -1.238 0.00 0.00 -0.191 N ATOM 5 C LIG 1 -0.359 -0.463 -0.413 0.00 0.00 +0.168 C ATOM 6 N LIG 1 -0.300 -1.662 0.229 0.00 0.00 -0.205 NA ATOM 7 C LIG 1 0.900 -2.150 0.360 0.00 0.00 +0.201 C ATOM 8 N LIG 1 2.079 -1.581 -0.088 0.00 0.00 -0.212 NA ATOM 9 C LIG 1 2.054 -0.327 -0.417 0.00 0.00 +0.143 C ATOM 10 CL LIG 1 3.491 0.437 -0.931 0.00 0.00 -0.061 Cl ATOM 11 C LIG 1 0.802 0.494 -0.286 0.00 0.00 +0.066 C ATOM 12 C LIG 1 0.437 1.453 -1.371 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -0.765 1.121 -1.850 0.00 0.00 +0.102 C ENDBRANCH 1 4 BRANCH 1 19 ATOM 14 C LIG 1 -1.135 -4.066 -3.523 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -1.059 -3.666 -4.857 0.00 0.00 -0.022 A ATOM 16 C LIG 1 -0.535 -4.607 -5.889 0.00 0.00 +0.031 C ATOM 17 C LIG 1 -1.472 -2.386 -5.226 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -1.961 -1.506 -4.261 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -2.037 -1.906 -2.927 0.00 0.00 +0.128 A ATOM 20 C LIG 1 -1.624 -3.186 -2.558 0.00 0.00 +0.020 A ENDBRANCH 1 19 TORSDOF 2 ENDMDL MODEL 3237 REMARK Name = DCSD003585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.562 1.230 -0.297 0.00 0.00 +0.019 C ATOM 2 C LIG 1 -2.307 0.111 0.665 0.00 0.00 +0.101 C ATOM 3 N LIG 1 -1.146 -0.323 1.051 0.00 0.00 -0.226 NA ATOM 4 C LIG 1 -0.092 0.331 0.483 0.00 0.00 +0.152 C ATOM 5 N LIG 1 1.025 -0.158 0.071 0.00 0.00 -0.227 N ATOM 6 C LIG 1 1.464 -1.647 0.238 0.00 0.00 +0.422 C ATOM 7 O LIG 1 0.739 -2.385 0.885 0.00 0.00 -0.223 OA ATOM 8 C LIG 1 1.715 0.834 -0.629 0.00 0.00 +0.087 C ATOM 9 C LIG 1 1.036 1.983 -0.642 0.00 0.00 +0.022 C ATOM 10 C LIG 1 -0.199 1.817 0.183 0.00 0.00 +0.036 C ATOM 11 C LIG 1 -1.504 2.035 -0.514 0.00 0.00 +0.005 C ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -4.586 2.614 -0.688 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -3.882 1.432 -0.917 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -4.429 0.441 -1.732 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -5.680 0.632 -2.318 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -6.385 1.814 -2.089 0.00 0.00 +0.035 A ATOM 17 BR LIG 1 -8.080 2.073 -2.884 0.00 0.00 -0.049 Br ATOM 18 C LIG 1 -5.838 2.805 -1.274 0.00 0.00 +0.007 A ENDBRANCH 1 13 BRANCH 6 19 ATOM 19 O LIG 1 2.638 -1.954 -0.371 0.00 0.00 -0.440 OA BRANCH 19 20 ATOM 20 C LIG 1 3.064 -3.312 -0.227 0.00 0.00 +0.138 C ATOM 21 C LIG 1 3.255 -3.606 1.260 0.00 0.00 +0.044 C ATOM 22 C LIG 1 4.385 -3.463 -0.978 0.00 0.00 +0.044 C ATOM 23 C LIG 1 1.995 -4.223 -0.830 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 6 19 TORSDOF 3 ENDMDL MODEL 3238 REMARK Name = DCSD003586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.559 -2.149 -2.601 0.00 0.00 +0.012 A ATOM 2 C LIG 1 -0.409 -0.949 -1.899 0.00 0.00 +0.041 A ATOM 3 BR LIG 1 -0.606 0.697 -2.812 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 -0.112 -0.948 -0.520 0.00 0.00 +0.082 A ATOM 5 C LIG 1 0.041 -2.146 0.184 0.00 0.00 +0.295 A ATOM 6 C LIG 1 -0.112 -3.317 -0.529 0.00 0.00 +0.129 A ATOM 7 C LIG 1 -0.015 -4.707 -0.086 0.00 0.00 +0.278 C ATOM 8 O LIG 1 0.229 -5.075 1.047 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 -0.255 -5.468 -1.206 0.00 0.00 -0.137 N ATOM 10 H LIG 1 -0.253 -6.482 -1.205 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -0.496 -4.710 -2.326 0.00 0.00 +0.272 C ATOM 12 O LIG 1 -0.740 -5.066 -3.464 0.00 0.00 -0.268 OA ATOM 13 C LIG 1 -0.404 -3.318 -1.886 0.00 0.00 +0.066 A ENDROOT BRANCH 5 14 ATOM 14 N LIG 1 0.339 -2.127 1.570 0.00 0.00 +0.081 N ATOM 15 O LIG 1 1.541 -2.118 1.935 0.00 0.00 +0.042 OA ATOM 16 O LIG 1 -0.606 -2.120 2.398 0.00 0.00 -0.576 OA ENDBRANCH 5 14 TORSDOF 1 ENDMDL MODEL 3239 REMARK Name = DCSD003587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.216 1.713 0.554 0.00 0.00 +0.036 C ATOM 2 C LIG 1 -1.095 1.421 0.655 0.00 0.00 +0.038 C ATOM 3 BR LIG 1 -2.333 2.676 1.278 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 -1.689 0.080 0.287 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -0.627 -0.862 -0.200 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -0.794 -2.096 -0.596 0.00 0.00 -0.148 NA ATOM 7 N LIG 1 0.520 -2.617 -0.976 0.00 0.00 -0.146 NA ATOM 8 C LIG 1 1.398 -1.674 -0.789 0.00 0.00 +0.126 C ATOM 9 C LIG 1 0.771 -0.476 -0.282 0.00 0.00 +0.068 C ATOM 10 C LIG 1 1.168 0.739 0.073 0.00 0.00 +0.144 C ATOM 11 F LIG 1 2.465 1.096 -0.003 0.00 0.00 -0.204 F ENDROOT TORSDOF 0 ENDMDL MODEL 3240 REMARK Name = DCSD003588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.174 0.721 0.442 0.00 0.00 +0.086 C ATOM 2 N LIG 1 -1.961 -0.311 0.335 0.00 0.00 -0.224 NA ATOM 3 C LIG 1 -1.419 -1.490 -0.142 0.00 0.00 +0.200 C ATOM 4 N LIG 1 -0.163 -1.797 -0.236 0.00 0.00 -0.205 NA ATOM 5 C LIG 1 0.780 -0.806 0.286 0.00 0.00 +0.166 C ATOM 6 N LIG 1 2.072 -0.783 -0.437 0.00 0.00 -0.225 NA ATOM 7 C LIG 1 2.201 0.468 -0.771 0.00 0.00 +0.101 C ATOM 8 C LIG 1 1.110 1.395 -0.469 0.00 0.00 +0.025 C ATOM 9 C LIG 1 0.253 0.569 0.120 0.00 0.00 +0.055 C ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -3.514 3.624 0.991 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -2.689 4.514 1.679 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.369 4.165 1.964 0.00 0.00 +0.035 A ATOM 13 BR LIG 1 -0.252 5.370 2.897 0.00 0.00 -0.049 Br ATOM 14 C LIG 1 -0.873 2.925 1.560 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -1.698 2.035 0.871 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -3.018 2.385 0.587 0.00 0.00 +0.002 A ENDBRANCH 1 15 TORSDOF 1 ENDMDL MODEL 3241 REMARK Name = DCSD003589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.673 -0.885 1.696 0.00 0.00 +0.127 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.518 -4.559 0.279 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -3.691 -3.372 -0.433 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -3.099 -2.194 0.021 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -2.334 -2.202 1.188 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -2.162 -3.389 1.900 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -2.753 -4.567 1.446 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -2.711 0.270 1.833 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -2.308 1.594 1.654 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -3.235 2.628 1.777 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -4.566 2.339 2.079 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -4.969 1.016 2.258 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -4.041 -0.018 2.135 0.00 0.00 -0.002 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 -0.868 -1.114 3.009 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -1.212 -0.419 4.168 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -0.491 -0.624 5.344 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.575 -1.524 5.361 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.919 -2.219 4.202 0.00 0.00 -0.000 A ATOM 19 C LIG 1 0.198 -2.014 3.026 0.00 0.00 -0.002 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 N LIG 1 -0.718 -0.473 0.685 0.00 0.00 -0.301 N ATOM 21 C LIG 1 0.554 0.315 1.046 0.00 0.00 +0.179 C ATOM 22 N LIG 1 1.290 0.598 0.023 0.00 0.00 -0.226 NA ATOM 23 CA LIG 1 0.557 0.019 -1.140 0.00 0.00 +0.111 C ATOM 24 C LIG 1 -0.682 -0.627 -0.584 0.00 0.00 +0.095 C BRANCH 23 25 ATOM 25 C LIG 1 0.202 1.123 -2.120 0.00 0.00 +0.229 C BRANCH 25 26 ATOM 26 O LIG 1 -0.577 2.099 -1.449 0.00 0.00 -0.213 OA ATOM 27 H LIG 1 -0.788 2.790 -2.099 0.00 0.00 +0.000 HD ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 1 20 TORSDOF 6 ENDMDL MODEL 3242 REMARK Name = DCSD003590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.673 -0.885 1.696 0.00 0.00 +0.127 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.518 -4.559 0.279 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -3.691 -3.372 -0.433 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -3.099 -2.194 0.021 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -2.334 -2.202 1.188 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -2.162 -3.389 1.900 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -2.753 -4.567 1.446 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -2.711 0.270 1.833 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -2.308 1.594 1.654 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -3.235 2.628 1.777 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -4.566 2.339 2.079 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -4.969 1.016 2.258 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -4.041 -0.018 2.135 0.00 0.00 -0.002 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 -0.868 -1.114 3.009 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -1.212 -0.419 4.168 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -0.491 -0.624 5.344 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.575 -1.524 5.361 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.919 -2.219 4.202 0.00 0.00 -0.000 A ATOM 19 C LIG 1 0.198 -2.014 3.026 0.00 0.00 -0.002 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 N LIG 1 -0.718 -0.473 0.685 0.00 0.00 -0.301 N ATOM 21 C LIG 1 0.554 0.315 1.046 0.00 0.00 +0.179 C ATOM 22 N LIG 1 1.290 0.598 0.023 0.00 0.00 -0.225 NA ATOM 23 C LIG 1 0.557 0.019 -1.140 0.00 0.00 +0.122 C ATOM 24 C LIG 1 -0.682 -0.627 -0.584 0.00 0.00 +0.096 C BRANCH 23 25 ATOM 25 C LIG 1 0.202 1.123 -2.120 0.00 0.00 +0.255 C BRANCH 25 26 ATOM 26 O LIG 1 -0.577 2.099 -1.449 0.00 0.00 -0.442 OA BRANCH 26 27 ATOM 27 C LIG 1 -0.979 3.168 -2.204 0.00 0.00 +0.318 C ATOM 28 O LIG 1 -0.726 3.346 -3.388 0.00 0.00 -0.250 OA ATOM 29 C LIG 1 -1.789 4.112 -1.369 0.00 0.00 +0.121 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 1 20 TORSDOF 7 ENDMDL MODEL 3243 REMARK Name = DCSD003591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.237 -3.650 2.314 0.00 0.00 -0.208 NA ATOM 2 H LIG 1 3.946 -4.306 3.046 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 4.005 -2.296 2.744 0.00 0.00 +0.121 C BRANCH 3 6 ATOM 4 C LIG 1 0.821 -1.717 4.685 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.160 -1.956 4.375 0.00 0.00 +0.003 A ATOM 6 C LIG 1 2.563 -2.036 3.042 0.00 0.00 +0.065 A ATOM 7 C LIG 1 1.629 -1.876 2.020 0.00 0.00 +0.287 A ATOM 8 C LIG 1 0.290 -1.636 2.330 0.00 0.00 +0.075 A ATOM 9 C LIG 1 -0.114 -1.556 3.663 0.00 0.00 +0.006 A BRANCH 7 10 ATOM 10 N LIG 1 2.017 -1.955 0.654 0.00 0.00 +0.081 N ATOM 11 O LIG 1 1.989 -3.069 0.080 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 2.376 -0.908 0.065 0.00 0.00 -0.576 OA ENDBRANCH 7 10 ENDBRANCH 3 6 ENDBRANCH 1 3 BRANCH 1 13 ATOM 13 C LIG 1 5.650 -3.885 2.017 0.00 0.00 +0.121 C BRANCH 13 14 ATOM 14 C LIG 1 5.897 -5.286 1.535 0.00 0.00 +0.065 A ATOM 15 C LIG 1 5.894 -6.367 2.416 0.00 0.00 +0.287 A ATOM 16 C LIG 1 6.126 -7.657 1.938 0.00 0.00 +0.075 A ATOM 17 C LIG 1 6.359 -7.865 0.579 0.00 0.00 +0.006 A ATOM 18 C LIG 1 6.362 -6.784 -0.302 0.00 0.00 +0.000 A ATOM 19 C LIG 1 6.130 -5.494 0.176 0.00 0.00 +0.003 A BRANCH 15 20 ATOM 20 N LIG 1 5.657 -6.178 3.806 0.00 0.00 +0.081 N ATOM 21 O LIG 1 4.479 -6.231 4.231 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 6.632 -5.965 4.564 0.00 0.00 -0.576 OA ENDBRANCH 15 20 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 3244 REMARK Name = DCSD003592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.388 1.835 -0.193 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.341 0.964 -0.493 0.00 0.00 +0.004 A ATOM 3 C LIG 1 2.392 1.318 -1.452 0.00 0.00 +0.070 A ATOM 4 C LIG 1 2.490 2.543 -2.111 0.00 0.00 +0.288 A ATOM 5 C LIG 1 3.537 3.414 -1.812 0.00 0.00 +0.075 A ATOM 6 C LIG 1 4.487 3.060 -0.853 0.00 0.00 +0.006 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.533 2.925 -3.091 0.00 0.00 +0.081 N ATOM 8 O LIG 1 0.513 3.558 -2.727 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 1.737 2.619 -4.289 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 3 10 ATOM 10 C LIG 1 1.278 0.359 -1.749 0.00 0.00 +0.140 C BRANCH 10 11 ATOM 11 N LIG 1 0.515 0.127 -0.533 0.00 0.00 -0.306 N ATOM 12 C LIG 1 0.247 -0.904 0.178 0.00 0.00 +0.091 C ATOM 13 C LIG 1 -0.643 -0.531 1.325 0.00 0.00 +0.116 C ATOM 14 N LIG 1 -0.870 0.935 1.221 0.00 0.00 -0.223 NA ATOM 15 C LIG 1 -0.214 1.294 0.168 0.00 0.00 +0.179 C BRANCH 12 16 ATOM 16 C LIG 1 0.725 -2.265 -0.147 0.00 0.00 +0.227 C BRANCH 16 17 ATOM 17 O LIG 1 -0.181 -2.914 -1.031 0.00 0.00 -0.213 OA ATOM 18 H LIG 1 0.183 -3.796 -1.206 0.00 0.00 +0.000 HD ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 5 ENDMDL MODEL 3245 REMARK Name = DCSD003593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.027 1.578 0.068 0.00 0.00 -0.305 N ATOM 2 C LIG 1 -0.628 0.461 0.020 0.00 0.00 +0.064 C ATOM 3 C LIG 1 0.172 -0.619 -0.734 0.00 0.00 +0.021 C ATOM 4 C LIG 1 1.477 0.083 -0.823 0.00 0.00 +0.065 C ATOM 5 C LIG 1 0.129 -1.894 0.048 0.00 0.00 +0.002 C ATOM 6 C LIG 1 -0.903 -2.158 0.866 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -1.982 -1.209 1.048 0.00 0.00 +0.002 C ATOM 8 C LIG 1 -1.899 0.076 0.671 0.00 0.00 +0.018 C ATOM 9 C LIG 1 1.334 1.338 -0.398 0.00 0.00 +0.084 C ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -1.333 5.210 1.690 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.219 4.375 1.008 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -1.768 3.170 0.470 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -0.431 2.800 0.613 0.00 0.00 +0.064 A ATOM 14 C LIG 1 0.455 3.634 1.295 0.00 0.00 +0.018 A ATOM 15 C LIG 1 0.004 4.839 1.833 0.00 0.00 +0.002 A ENDBRANCH 1 13 BRANCH 4 16 ATOM 16 C LIG 1 2.704 -0.455 -1.378 0.00 0.00 +0.272 C ATOM 17 O LIG 1 2.816 -1.619 -1.762 0.00 0.00 -0.280 OA BRANCH 16 18 ATOM 18 C LIG 1 3.909 0.470 -1.483 0.00 0.00 +0.381 C ATOM 19 O LIG 1 4.116 1.144 -2.474 0.00 0.00 -0.241 OA BRANCH 18 20 ATOM 20 O LIG 1 4.635 0.394 -0.349 0.00 0.00 -0.439 OA ATOM 21 C LIG 1 5.803 1.219 -0.314 0.00 0.00 +0.256 C ENDBRANCH 18 20 ENDBRANCH 16 18 ENDBRANCH 4 16 TORSDOF 4 ENDMDL MODEL 3246 REMARK Name = DCSD003594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.833 1.016 -4.099 0.00 0.00 +0.139 C ATOM 2 C LIG 1 3.801 0.723 -3.284 0.00 0.00 +0.038 C ATOM 3 C LIG 1 3.438 -0.705 -3.024 0.00 0.00 +0.024 C ATOM 4 C LIG 1 4.708 -1.543 -3.127 0.00 0.00 +0.082 C ATOM 5 N LIG 1 4.917 -2.385 -2.161 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 3.932 -2.099 -1.253 0.00 0.00 +0.100 C ATOM 7 C LIG 1 5.625 -1.297 -4.257 0.00 0.00 +0.022 C ATOM 8 C LIG 1 3.099 -1.124 -1.633 0.00 0.00 +0.038 C ATOM 9 C LIG 1 5.647 -0.029 -4.697 0.00 0.00 +0.038 C ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 1.986 -0.610 -0.895 0.00 0.00 +0.083 C ATOM 11 N LIG 1 1.708 -1.164 0.364 0.00 0.00 -0.245 NA ATOM 12 C LIG 1 0.692 -0.521 0.763 0.00 0.00 +0.082 C ATOM 13 C LIG 1 0.248 0.479 -0.196 0.00 0.00 +0.019 C ATOM 14 C LIG 1 -0.813 1.259 0.048 0.00 0.00 +0.002 C ATOM 15 C LIG 1 -1.521 1.080 1.313 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -1.103 0.151 2.194 0.00 0.00 +0.081 C ATOM 17 C LIG 1 0.049 -0.695 1.928 0.00 0.00 +0.026 C ATOM 18 C LIG 1 1.156 0.375 -1.293 0.00 0.00 +0.021 C BRANCH 16 19 ATOM 19 C LIG 1 -1.833 -0.035 3.498 0.00 0.00 +0.388 C ATOM 20 O LIG 1 -1.804 -1.208 3.975 0.00 0.00 -0.241 OA ATOM 21 O LIG 1 -2.389 1.003 3.963 0.00 0.00 -0.241 OA ENDBRANCH 16 19 ENDBRANCH 8 10 BRANCH 1 22 ATOM 22 O LIG 1 5.187 2.298 -4.447 0.00 0.00 -0.471 OA BRANCH 22 23 ATOM 23 C LIG 1 4.902 3.236 -3.435 0.00 0.00 +0.234 C BRANCH 23 28 ATOM 24 C LIG 1 7.270 6.755 -4.082 0.00 0.00 +0.002 A ATOM 25 C LIG 1 5.908 6.766 -4.383 0.00 0.00 +0.011 A ATOM 26 C LIG 1 5.138 5.622 -4.173 0.00 0.00 +0.058 A ATOM 27 CL LIG 1 3.455 5.680 -4.556 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 5.730 4.467 -3.662 0.00 0.00 +0.042 A ATOM 29 C LIG 1 7.092 4.457 -3.360 0.00 0.00 +0.058 A ATOM 30 CL LIG 1 7.866 3.049 -2.725 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 7.862 5.601 -3.570 0.00 0.00 +0.011 A ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 5 ENDMDL MODEL 3247 REMARK Name = DCSD003595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.653 -3.290 0.926 0.00 0.00 +0.071 C ATOM 2 N LIG 1 -0.317 -4.356 0.965 0.00 0.00 -0.244 N ATOM 3 C LIG 1 -1.882 -4.231 0.886 0.00 0.00 +0.421 C ATOM 4 O LIG 1 -2.347 -3.298 0.252 0.00 0.00 -0.223 OA ATOM 5 C LIG 1 0.330 -5.442 1.098 0.00 0.00 +0.070 C ATOM 6 C LIG 1 1.768 -5.162 1.158 0.00 0.00 +0.018 C ATOM 7 C LIG 1 2.673 -6.140 1.302 0.00 0.00 +0.002 C ATOM 8 C LIG 1 2.198 -7.513 1.406 0.00 0.00 +0.005 C ATOM 9 C LIG 1 0.876 -7.780 1.364 0.00 0.00 +0.055 C ATOM 10 C LIG 1 -0.108 -6.709 1.210 0.00 0.00 +0.022 C ATOM 11 C LIG 1 1.920 -3.739 1.041 0.00 0.00 +0.019 C ENDROOT BRANCH 1 22 ATOM 12 C LIG 1 -1.949 1.028 2.637 0.00 0.00 +0.008 C ATOM 13 C LIG 1 -1.567 -0.147 3.410 0.00 0.00 +0.035 C ATOM 14 BR LIG 1 -1.830 -0.086 5.259 0.00 0.00 -0.049 Br ATOM 15 C LIG 1 -1.071 -1.241 2.800 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -0.934 -1.285 1.307 0.00 0.00 +0.020 C ATOM 17 C LIG 1 -0.717 0.152 0.817 0.00 0.00 +0.070 C ATOM 18 N LIG 1 0.271 0.217 -0.009 0.00 0.00 -0.243 N ATOM 19 C LIG 1 0.788 1.504 -0.742 0.00 0.00 +0.421 C ATOM 20 O LIG 1 0.144 2.534 -0.626 0.00 0.00 -0.223 OA ATOM 21 C LIG 1 0.903 -1.031 -0.051 0.00 0.00 +0.087 C ATOM 22 C LIG 1 0.290 -1.923 0.730 0.00 0.00 +0.035 C ATOM 23 C LIG 1 -1.554 1.227 1.369 0.00 0.00 +0.018 C BRANCH 19 24 ATOM 24 O LIG 1 1.932 1.316 -1.452 0.00 0.00 -0.440 OA BRANCH 24 25 ATOM 25 C LIG 1 2.423 2.473 -2.136 0.00 0.00 +0.138 C ATOM 26 C LIG 1 1.362 2.934 -3.134 0.00 0.00 +0.044 C ATOM 27 C LIG 1 3.704 2.068 -2.862 0.00 0.00 +0.044 C ATOM 28 C LIG 1 2.711 3.562 -1.104 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 1 22 BRANCH 9 29 ATOM 29 C LIG 1 0.447 -9.188 1.477 0.00 0.00 +0.249 C ATOM 30 O LIG 1 0.233 -9.630 2.607 0.00 0.00 -0.270 OA ATOM 31 N LIG 1 0.322 -9.924 0.301 0.00 0.00 -0.273 N ATOM 32 C LIG 1 0.052 -11.360 0.386 0.00 0.00 +0.111 C ATOM 33 C LIG 1 -1.012 -11.799 -0.618 0.00 0.00 +0.094 C ATOM 34 N LIG 1 -0.636 -11.388 -1.977 0.00 0.00 -0.269 NA ATOM 35 C LIG 1 -1.629 -11.851 -2.946 0.00 0.00 +0.090 C ATOM 36 C LIG 1 -0.491 -9.928 -2.043 0.00 0.00 +0.094 C ATOM 37 C LIG 1 0.570 -9.429 -1.059 0.00 0.00 +0.111 C ENDBRANCH 9 29 BRANCH 3 38 ATOM 38 O LIG 1 -2.559 -5.202 1.552 0.00 0.00 -0.440 OA BRANCH 38 39 ATOM 39 C LIG 1 -3.985 -5.104 1.491 0.00 0.00 +0.138 C ATOM 40 C LIG 1 -4.407 -3.775 2.115 0.00 0.00 +0.044 C ATOM 41 C LIG 1 -4.560 -6.276 2.284 0.00 0.00 +0.044 C ATOM 42 C LIG 1 -4.416 -5.181 0.028 0.00 0.00 +0.044 C ENDBRANCH 38 39 ENDBRANCH 3 38 TORSDOF 6 ENDMDL MODEL 3248 REMARK Name = DCSD003596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 26.690 -41.731 0.000 0.00 0.00 +0.000 C ATOM 2 N LIG 1 27.592 -42.962 0.000 0.00 0.00 +0.000 NA ATOM 3 C LIG 1 29.046 -42.490 0.000 0.00 0.00 +0.000 C ATOM 4 C LIG 1 30.367 -43.254 0.000 0.00 0.00 +0.000 C ATOM 5 C LIG 1 31.689 -42.490 0.000 0.00 0.00 +0.000 C ATOM 6 C LIG 1 31.689 -40.967 0.000 0.00 0.00 +0.000 C ATOM 7 C LIG 1 30.367 -40.203 0.000 0.00 0.00 +0.000 C ATOM 8 C LIG 1 29.046 -40.967 0.000 0.00 0.00 +0.000 C ATOM 9 C LIG 1 27.592 -40.495 0.000 0.00 0.00 +0.000 C ENDROOT BRANCH 1 10 ATOM 10 XX LIG 1 25.167 -41.731 0.000 0.00 0.00 +0.000 Xx ATOM 11 O LIG 1 24.408 -41.731 1.321 0.00 0.00 +0.000 OA ATOM 12 O LIG 1 24.408 -41.731 -1.316 0.00 0.00 +0.000 OA ENDBRANCH 1 10 BRANCH 5 13 ATOM 13 C LIG 1 33.010 -43.253 0.000 0.00 0.00 +0.000 C ATOM 14 N LIG 1 34.015 -43.833 0.000 0.00 0.00 +0.000 NA ENDBRANCH 5 13 TORSDOF 2 ENDMDL MODEL 3249 REMARK Name = DCSD003597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.682 1.758 -0.835 0.00 0.00 +0.251 C ATOM 2 O LIG 1 -1.851 0.649 -1.345 0.00 0.00 -0.270 OA ATOM 3 N LIG 1 -0.685 2.003 0.126 0.00 0.00 -0.273 N ATOM 4 C LIG 1 0.268 0.947 0.477 0.00 0.00 +0.115 C ATOM 5 C LIG 1 0.328 0.766 1.992 0.00 0.00 +0.118 C ATOM 6 N LIG 1 0.553 2.046 2.666 0.00 0.00 -0.242 N ATOM 7 C LIG 1 -0.373 3.124 2.295 0.00 0.00 +0.118 C ATOM 8 C LIG 1 1.533 2.163 3.655 0.00 0.00 +0.405 C ATOM 9 O LIG 1 2.311 1.264 3.970 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -0.421 3.294 0.780 0.00 0.00 +0.115 C ENDROOT BRANCH 1 17 ATOM 11 C LIG 1 -3.717 3.145 -0.539 0.00 0.00 +0.014 A ATOM 12 C LIG 1 -4.507 4.222 -0.927 0.00 0.00 +0.054 A ATOM 13 BR LIG 1 -6.119 4.615 -0.035 0.00 0.00 -0.047 Br ATOM 14 C LIG 1 -4.072 4.995 -1.991 0.00 0.00 +0.105 A ATOM 15 N LIG 1 -2.928 4.767 -2.674 0.00 0.00 -0.242 NA ATOM 16 C LIG 1 -2.186 3.712 -2.269 0.00 0.00 +0.103 A ATOM 17 C LIG 1 -2.534 2.878 -1.218 0.00 0.00 +0.073 A ENDBRANCH 1 17 BRANCH 8 18 ATOM 18 O LIG 1 1.539 3.397 4.249 0.00 0.00 -0.442 OA BRANCH 18 19 ATOM 19 C LIG 1 2.516 3.598 5.277 0.00 0.00 +0.138 C ATOM 20 C LIG 1 2.257 2.591 6.397 0.00 0.00 +0.044 C ATOM 21 C LIG 1 2.354 5.027 5.792 0.00 0.00 +0.044 C ATOM 22 C LIG 1 3.905 3.398 4.674 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 8 18 TORSDOF 3 ENDMDL MODEL 3250 REMARK Name = DCSD003598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.149 1.966 0.495 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -2.122 0.897 0.697 0.00 0.00 +0.002 C ATOM 3 C LIG 1 -1.914 -0.338 0.200 0.00 0.00 +0.021 C ATOM 4 C LIG 1 -0.687 -0.604 -0.622 0.00 0.00 +0.111 C ATOM 5 N LIG 1 -0.040 -1.927 -0.401 0.00 0.00 -0.142 NA ATOM 6 N LIG 1 1.212 -1.762 -0.257 0.00 0.00 -0.078 NA ATOM 7 C LIG 1 1.486 -0.426 -0.157 0.00 0.00 +0.395 C ATOM 8 C LIG 1 0.414 0.346 -0.276 0.00 0.00 +0.110 C ATOM 9 C LIG 1 0.093 1.708 0.043 0.00 0.00 +0.009 C ENDROOT BRANCH 7 10 ATOM 10 N LIG 1 2.707 0.139 0.280 0.00 0.00 +0.103 N ATOM 11 O LIG 1 3.200 -0.320 1.324 0.00 0.00 +0.043 OA ATOM 12 O LIG 1 3.188 1.050 -0.416 0.00 0.00 -0.575 OA ENDBRANCH 7 10 TORSDOF 1 ENDMDL MODEL 3251 REMARK Name = DCSD003599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.356 0.776 2.613 0.00 0.00 -0.152 NA ATOM 2 C LIG 1 1.179 2.001 2.377 0.00 0.00 +0.117 C ATOM 3 C LIG 1 1.259 2.279 0.879 0.00 0.00 +0.116 C ATOM 4 N LIG 1 1.745 1.099 0.157 0.00 0.00 -0.243 N ATOM 5 C LIG 1 1.005 -0.135 0.418 0.00 0.00 +0.116 C ATOM 6 C LIG 1 2.785 1.121 -0.775 0.00 0.00 +0.405 C ATOM 7 O LIG 1 3.151 0.146 -1.428 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 0.927 -0.415 1.914 0.00 0.00 +0.117 C ENDROOT BRANCH 1 9 ATOM 9 S LIG 1 -0.119 0.514 4.238 0.00 0.00 +0.065 S ATOM 10 O LIG 1 -0.526 1.793 4.793 0.00 0.00 -0.153 OA ATOM 11 O LIG 1 -1.040 -0.609 4.253 0.00 0.00 -0.153 OA BRANCH 9 19 ATOM 12 C LIG 1 1.193 -2.392 5.869 0.00 0.00 +0.024 C ATOM 13 C LIG 1 1.897 -1.349 5.071 0.00 0.00 +0.041 C ATOM 14 C LIG 1 3.072 -0.954 5.919 0.00 0.00 +0.102 C ATOM 15 N LIG 1 3.269 0.303 6.170 0.00 0.00 -0.241 NA ATOM 16 C LIG 1 2.174 0.899 5.599 0.00 0.00 +0.119 C ATOM 17 C LIG 1 3.851 -2.046 6.551 0.00 0.00 +0.118 C ATOM 18 N LIG 1 3.246 -3.124 6.936 0.00 0.00 -0.241 NA ATOM 19 C LIG 1 1.341 0.024 5.031 0.00 0.00 +0.143 C ATOM 20 C LIG 1 1.886 -3.186 6.707 0.00 0.00 +0.099 C ENDBRANCH 9 19 ENDBRANCH 1 9 BRANCH 6 21 ATOM 21 O LIG 1 3.364 2.357 -0.890 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 4.440 2.466 -1.829 0.00 0.00 +0.138 C ATOM 23 C LIG 1 5.556 1.514 -1.400 0.00 0.00 +0.044 C ATOM 24 C LIG 1 4.929 3.912 -1.804 0.00 0.00 +0.044 C ATOM 25 C LIG 1 3.915 2.099 -3.216 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 4 ENDMDL MODEL 3252 REMARK Name = DCSD003600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.164 N ATOM 2 H LIG 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 4 O LIG 1 -1.798 0.854 2.478 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.145 C BRANCH 5 7 ATOM 6 C LIG 1 -4.923 -0.176 3.613 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -4.246 -0.220 4.832 0.00 0.00 -0.000 A ATOM 8 C LIG 1 -4.651 -1.115 5.822 0.00 0.00 -0.002 A ATOM 9 C LIG 1 -5.733 -1.966 5.593 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -6.409 -1.922 4.374 0.00 0.00 +0.035 A ATOM 11 BR LIG 1 -7.874 -3.074 4.063 0.00 0.00 -0.049 Br ATOM 12 C LIG 1 -6.004 -1.026 3.384 0.00 0.00 +0.006 A ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 0.562 -0.397 2.073 0.00 0.00 +0.138 C ATOM 15 C LIG 1 -0.347 -1.018 1.014 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.855 -1.198 2.208 0.00 0.00 +0.044 C ATOM 17 C LIG 1 0.867 1.063 1.740 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 3253 REMARK Name = DCSD003601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.361 -1.046 -0.532 0.00 0.00 -0.233 N ATOM 2 H LIG 1 2.395 -0.586 0.344 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.959 -0.298 -1.604 0.00 0.00 +0.072 C ATOM 4 C LIG 1 0.998 0.818 -1.309 0.00 0.00 +0.079 C ATOM 5 C LIG 1 0.310 1.389 -2.541 0.00 0.00 +0.281 C ATOM 6 O LIG 1 -0.753 1.996 -2.409 0.00 0.00 -0.265 OA ATOM 7 N LIG 1 0.942 1.270 -3.759 0.00 0.00 -0.206 NA ATOM 8 C LIG 1 1.879 0.393 -3.889 0.00 0.00 +0.103 C ATOM 9 C LIG 1 2.380 -0.521 -2.854 0.00 0.00 +0.037 C ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 2.712 -2.428 -0.698 0.00 0.00 +0.139 C BRANCH 10 14 ATOM 11 C LIG 1 1.279 -4.847 2.545 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.480 -4.644 1.419 0.00 0.00 -0.000 A ATOM 13 C LIG 1 0.946 -3.858 0.365 0.00 0.00 -0.003 A ATOM 14 C LIG 1 2.211 -3.275 0.437 0.00 0.00 -0.001 A ATOM 15 C LIG 1 3.010 -3.477 1.562 0.00 0.00 -0.003 A ATOM 16 C LIG 1 2.544 -4.263 2.616 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 3254 REMARK Name = DCSD003602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.593 -1.453 0.407 0.00 0.00 +0.072 C ATOM 2 C LIG 1 1.403 -0.300 -0.112 0.00 0.00 +0.077 C ATOM 3 C LIG 1 0.564 0.863 -0.565 0.00 0.00 +0.266 C ATOM 4 O LIG 1 0.959 1.739 -1.322 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 -0.940 0.993 -0.037 0.00 0.00 -0.272 N ATOM 6 C LIG 1 -1.432 -0.064 0.513 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -0.714 -1.339 0.683 0.00 0.00 +0.035 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -1.717 2.183 -0.150 0.00 0.00 +0.077 A ATOM 9 C LIG 1 -1.314 3.382 0.438 0.00 0.00 +0.074 A ATOM 10 CL LIG 1 0.153 3.513 1.348 0.00 0.00 -0.081 Cl ATOM 11 C LIG 1 -2.102 4.524 0.303 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -3.293 4.468 -0.420 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -3.696 3.270 -1.009 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -2.908 2.127 -0.874 0.00 0.00 +0.018 A ENDBRANCH 5 8 BRANCH 1 15 ATOM 15 N LIG 1 1.284 -2.622 0.583 0.00 0.00 -0.233 N ATOM 16 H LIG 1 2.245 -2.541 0.805 0.00 0.00 +0.000 HD BRANCH 15 17 ATOM 17 C LIG 1 0.621 -3.887 0.447 0.00 0.00 +0.139 C BRANCH 17 21 ATOM 18 C LIG 1 3.070 -6.775 -1.571 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.129 -6.659 -0.182 0.00 0.00 -0.000 A ATOM 20 C LIG 1 2.332 -5.721 0.473 0.00 0.00 -0.003 A ATOM 21 C LIG 1 1.477 -4.897 -0.260 0.00 0.00 -0.001 A ATOM 22 C LIG 1 1.419 -5.013 -1.649 0.00 0.00 -0.003 A ATOM 23 C LIG 1 2.215 -5.952 -2.304 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 3255 REMARK Name = DCSD003603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.593 -1.453 0.407 0.00 0.00 +0.072 C ATOM 2 C LIG 1 1.403 -0.300 -0.112 0.00 0.00 +0.077 C ATOM 3 C LIG 1 0.564 0.863 -0.565 0.00 0.00 +0.266 C ATOM 4 O LIG 1 0.959 1.739 -1.322 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 -0.940 0.993 -0.037 0.00 0.00 -0.273 N ATOM 6 C LIG 1 -1.432 -0.064 0.513 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -0.714 -1.339 0.683 0.00 0.00 +0.035 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -1.717 2.183 -0.150 0.00 0.00 +0.068 A ATOM 9 C LIG 1 -1.091 3.429 -0.139 0.00 0.00 +0.029 A ATOM 10 C LIG 1 -1.852 4.593 -0.250 0.00 0.00 +0.059 A ATOM 11 CL LIG 1 -1.080 6.131 -0.236 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 -3.239 4.510 -0.374 0.00 0.00 +0.011 A ATOM 13 C LIG 1 -3.865 3.264 -0.385 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -3.104 2.100 -0.274 0.00 0.00 +0.018 A ENDBRANCH 5 8 BRANCH 1 15 ATOM 15 N LIG 1 1.284 -2.622 0.583 0.00 0.00 -0.233 N ATOM 16 H LIG 1 2.245 -2.541 0.805 0.00 0.00 +0.000 HD BRANCH 15 17 ATOM 17 C LIG 1 0.621 -3.887 0.447 0.00 0.00 +0.139 C BRANCH 17 21 ATOM 18 C LIG 1 3.070 -6.775 -1.571 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.129 -6.659 -0.182 0.00 0.00 -0.000 A ATOM 20 C LIG 1 2.332 -5.721 0.473 0.00 0.00 -0.003 A ATOM 21 C LIG 1 1.477 -4.897 -0.260 0.00 0.00 -0.001 A ATOM 22 C LIG 1 1.419 -5.013 -1.649 0.00 0.00 -0.003 A ATOM 23 C LIG 1 2.215 -5.952 -2.304 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 3256 REMARK Name = DCSD003604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.593 -1.453 0.407 0.00 0.00 +0.072 C ATOM 2 C LIG 1 1.403 -0.300 -0.112 0.00 0.00 +0.077 C ATOM 3 C LIG 1 0.564 0.863 -0.565 0.00 0.00 +0.266 C ATOM 4 O LIG 1 0.959 1.739 -1.322 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 -0.940 0.993 -0.037 0.00 0.00 -0.273 N ATOM 6 C LIG 1 -1.432 -0.064 0.513 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -0.714 -1.339 0.683 0.00 0.00 +0.035 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -1.717 2.183 -0.150 0.00 0.00 +0.067 A ATOM 9 C LIG 1 -1.090 3.429 -0.138 0.00 0.00 +0.018 A ATOM 10 C LIG 1 -1.850 4.593 -0.248 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -3.237 4.512 -0.371 0.00 0.00 +0.058 A ATOM 12 CL LIG 1 -4.175 5.948 -0.507 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -3.864 3.266 -0.384 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -3.104 2.101 -0.274 0.00 0.00 +0.018 A ENDBRANCH 5 8 BRANCH 1 15 ATOM 15 N LIG 1 1.284 -2.622 0.583 0.00 0.00 -0.233 N ATOM 16 H LIG 1 2.245 -2.541 0.805 0.00 0.00 +0.000 HD BRANCH 15 17 ATOM 17 C LIG 1 0.621 -3.887 0.447 0.00 0.00 +0.139 C BRANCH 17 21 ATOM 18 C LIG 1 3.070 -6.775 -1.571 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.129 -6.659 -0.182 0.00 0.00 -0.000 A ATOM 20 C LIG 1 2.332 -5.721 0.473 0.00 0.00 -0.003 A ATOM 21 C LIG 1 1.477 -4.897 -0.260 0.00 0.00 -0.001 A ATOM 22 C LIG 1 1.419 -5.013 -1.649 0.00 0.00 -0.003 A ATOM 23 C LIG 1 2.215 -5.952 -2.304 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 3257 REMARK Name = DCSD003605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.593 -1.453 0.407 0.00 0.00 +0.072 C ATOM 2 C LIG 1 1.403 -0.300 -0.112 0.00 0.00 +0.077 C ATOM 3 C LIG 1 0.564 0.863 -0.565 0.00 0.00 +0.266 C ATOM 4 O LIG 1 0.959 1.739 -1.322 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 -0.940 0.993 -0.037 0.00 0.00 -0.273 N ATOM 6 C LIG 1 -1.432 -0.064 0.513 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -0.714 -1.339 0.683 0.00 0.00 +0.035 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -1.717 2.183 -0.150 0.00 0.00 +0.067 A ATOM 9 C LIG 1 -1.090 3.429 -0.138 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -1.850 4.593 -0.249 0.00 0.00 +0.031 A ATOM 11 C LIG 1 -3.237 4.511 -0.373 0.00 0.00 +0.140 A ATOM 12 F LIG 1 -3.967 5.630 -0.479 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -3.864 3.265 -0.385 0.00 0.00 +0.031 A ATOM 14 C LIG 1 -3.104 2.101 -0.274 0.00 0.00 +0.020 A ENDBRANCH 5 8 BRANCH 1 15 ATOM 15 N LIG 1 1.284 -2.622 0.583 0.00 0.00 -0.233 N ATOM 16 H LIG 1 2.245 -2.541 0.805 0.00 0.00 +0.000 HD BRANCH 15 17 ATOM 17 C LIG 1 0.621 -3.887 0.447 0.00 0.00 +0.139 C BRANCH 17 21 ATOM 18 C LIG 1 3.070 -6.775 -1.571 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.129 -6.659 -0.182 0.00 0.00 -0.000 A ATOM 20 C LIG 1 2.332 -5.721 0.473 0.00 0.00 -0.003 A ATOM 21 C LIG 1 1.477 -4.897 -0.260 0.00 0.00 -0.001 A ATOM 22 C LIG 1 1.419 -5.013 -1.649 0.00 0.00 -0.003 A ATOM 23 C LIG 1 2.215 -5.952 -2.304 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 3258 REMARK Name = DCSD003606 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.593 -1.453 0.407 0.00 0.00 +0.072 C ATOM 2 C LIG 1 1.403 -0.300 -0.112 0.00 0.00 +0.077 C ATOM 3 C LIG 1 0.564 0.863 -0.565 0.00 0.00 +0.266 C ATOM 4 O LIG 1 0.959 1.739 -1.322 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 -0.940 0.993 -0.037 0.00 0.00 -0.272 N ATOM 6 C LIG 1 -1.432 -0.064 0.513 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -0.714 -1.339 0.683 0.00 0.00 +0.035 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -1.717 2.183 -0.150 0.00 0.00 +0.077 A ATOM 9 C LIG 1 -1.316 3.380 0.442 0.00 0.00 +0.076 A ATOM 10 CL LIG 1 0.150 3.513 1.352 0.00 0.00 -0.081 Cl ATOM 11 C LIG 1 -2.107 4.522 0.311 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -3.298 4.466 -0.412 0.00 0.00 +0.141 A ATOM 13 F LIG 1 -4.058 5.562 -0.538 0.00 0.00 -0.204 F ATOM 14 C LIG 1 -3.699 3.269 -1.005 0.00 0.00 +0.031 A ATOM 15 C LIG 1 -2.908 2.127 -0.874 0.00 0.00 +0.021 A ENDBRANCH 5 8 BRANCH 1 16 ATOM 16 N LIG 1 1.284 -2.622 0.583 0.00 0.00 -0.233 N ATOM 17 H LIG 1 2.245 -2.541 0.805 0.00 0.00 +0.000 HD BRANCH 16 18 ATOM 18 C LIG 1 0.621 -3.887 0.447 0.00 0.00 +0.139 C BRANCH 18 22 ATOM 19 C LIG 1 3.070 -6.775 -1.571 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.129 -6.659 -0.182 0.00 0.00 -0.000 A ATOM 21 C LIG 1 2.332 -5.721 0.473 0.00 0.00 -0.003 A ATOM 22 C LIG 1 1.477 -4.897 -0.260 0.00 0.00 -0.001 A ATOM 23 C LIG 1 1.419 -5.013 -1.649 0.00 0.00 -0.003 A ATOM 24 C LIG 1 2.215 -5.952 -2.304 0.00 0.00 -0.000 A ENDBRANCH 18 22 ENDBRANCH 16 18 ENDBRANCH 1 16 TORSDOF 4 ENDMDL MODEL 3259 REMARK Name = DCSD003607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.074 -2.244 -0.111 0.00 0.00 +0.053 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 5.223 -2.641 0.794 0.00 0.00 -0.009 A ATOM 3 C LIG 1 6.407 -1.943 0.886 0.00 0.00 +0.004 A ATOM 4 S LIG 1 7.493 -2.662 1.998 0.00 0.00 -0.096 S ATOM 5 C LIG 1 6.379 -3.911 2.361 0.00 0.00 +0.013 A ATOM 6 C LIG 1 6.757 -4.950 3.344 0.00 0.00 +0.038 C ATOM 7 C LIG 1 6.820 -0.715 0.170 0.00 0.00 +0.038 C ATOM 8 C LIG 1 5.207 -3.781 1.649 0.00 0.00 +0.078 A BRANCH 8 9 ATOM 9 C LIG 1 4.026 -4.749 1.764 0.00 0.00 +0.388 C ATOM 10 O LIG 1 4.029 -5.733 0.976 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 3.159 -4.475 2.638 0.00 0.00 -0.241 OA ENDBRANCH 8 9 ENDBRANCH 1 2 BRANCH 1 13 ATOM 12 C LIG 1 1.649 -2.193 0.496 0.00 0.00 -0.004 A ATOM 13 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.018 A ATOM 14 C LIG 1 3.114 -0.494 1.393 0.00 0.00 -0.004 A ATOM 15 C LIG 1 2.035 0.080 2.066 0.00 0.00 +0.004 A ATOM 16 C LIG 1 0.764 -0.483 1.954 0.00 0.00 +0.071 A ATOM 17 C LIG 1 0.571 -1.619 1.169 0.00 0.00 +0.004 A BRANCH 16 18 ATOM 18 C LIG 1 -0.390 0.132 2.672 0.00 0.00 +0.419 C ATOM 19 F LIG 1 -0.617 1.423 2.293 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -0.232 0.171 4.028 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -1.572 -0.523 2.470 0.00 0.00 -0.166 F ENDBRANCH 16 18 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 3260 REMARK Name = DCSD003608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.336 -3.627 -0.745 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -3.623 -2.627 0.185 0.00 0.00 +0.092 A ATOM 3 C LIG 1 -4.929 -2.155 0.321 0.00 0.00 +0.018 A ATOM 4 C LIG 1 -5.948 -2.684 -0.471 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -5.661 -3.684 -1.401 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -4.355 -4.155 -1.537 0.00 0.00 +0.001 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 0.604 -5.116 -1.225 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.260 -5.713 -0.307 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -1.556 -5.223 -0.149 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.989 -4.136 -0.909 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -1.125 -3.539 -1.827 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.172 -4.029 -1.985 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 2 13 ATOM 13 N LIG 1 -2.595 -2.062 1.018 0.00 0.00 -0.086 N ATOM 14 H LIG 1 -1.663 -2.060 0.582 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 S LIG 1 -2.607 -2.364 2.712 0.00 0.00 +0.133 S ATOM 16 O LIG 1 -1.868 -3.598 2.923 0.00 0.00 -0.136 OA ATOM 17 O LIG 1 -3.954 -2.253 3.238 0.00 0.00 -0.136 OA BRANCH 15 18 ATOM 18 N LIG 1 -1.654 -1.067 3.332 0.00 0.00 -0.138 NA ATOM 19 C LIG 1 -2.286 0.255 3.554 0.00 0.00 +0.116 C ATOM 20 C LIG 1 -0.251 -0.955 2.864 0.00 0.00 +0.116 C ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 2 13 TORSDOF 4 ENDMDL MODEL 3261 REMARK Name = DCSD003609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.773 -2.471 -5.070 0.00 0.00 +0.001 A ATOM 2 C LIG 1 3.982 -2.007 -4.019 0.00 0.00 +0.016 A ATOM 3 C LIG 1 2.637 -1.707 -4.238 0.00 0.00 +0.065 A ATOM 4 C LIG 1 2.084 -1.871 -5.508 0.00 0.00 +0.105 A ATOM 5 C LIG 1 2.875 -2.334 -6.559 0.00 0.00 +0.019 A ATOM 6 C LIG 1 4.220 -2.634 -6.340 0.00 0.00 +0.002 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.860 -1.244 -3.169 0.00 0.00 -0.306 N ATOM 8 C LIG 1 0.684 -2.041 -2.791 0.00 0.00 +0.091 C ATOM 9 C LIG 1 -0.348 -1.170 -2.079 0.00 0.00 +0.021 C ATOM 10 C LIG 1 0.271 -0.419 -0.905 0.00 0.00 +0.004 C ATOM 11 C LIG 1 1.467 0.399 -1.377 0.00 0.00 +0.021 C ATOM 12 C LIG 1 2.497 -0.472 -2.096 0.00 0.00 +0.091 C ENDBRANCH 3 7 BRANCH 4 13 ATOM 13 N LIG 1 0.708 -1.567 -5.758 0.00 0.00 -0.083 N ATOM 14 H LIG 1 0.279 -2.148 -6.520 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 S LIG 1 0.394 0.136 -6.034 0.00 0.00 +0.146 S ATOM 16 O LIG 1 -1.037 0.305 -6.209 0.00 0.00 -0.135 OA ATOM 17 O LIG 1 1.111 0.917 -5.043 0.00 0.00 -0.135 OA BRANCH 15 18 ATOM 18 N LIG 1 1.144 0.373 -7.563 0.00 0.00 -0.062 NA ATOM 19 H LIG 1 2.153 0.177 -7.606 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 0.411 -0.050 -8.772 0.00 0.00 +0.117 C ATOM 21 C LIG 1 1.189 0.254 -10.007 0.00 0.00 +0.022 C ENDBRANCH 18 20 ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 4 13 TORSDOF 5 ENDMDL MODEL 3262 REMARK Name = DCSD003610 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.682 0.144 4.593 0.00 0.00 +0.111 S ATOM 2 O LIG 1 1.943 0.844 4.443 0.00 0.00 -0.149 OA ATOM 3 O LIG 1 -0.538 0.886 4.848 0.00 0.00 -0.149 OA ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 1.214 -2.801 7.889 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.678 -1.548 8.103 0.00 0.00 +0.103 A ATOM 6 N LIG 1 0.502 -0.631 7.128 0.00 0.00 -0.208 NA ATOM 7 C LIG 1 0.893 -1.025 5.901 0.00 0.00 +0.291 A ATOM 8 N LIG 1 1.428 -2.214 5.565 0.00 0.00 -0.208 NA ATOM 9 C LIG 1 1.575 -3.082 6.587 0.00 0.00 +0.103 A ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 N LIG 1 0.431 -0.889 3.249 0.00 0.00 -0.078 NA ATOM 11 H LIG 1 0.328 -1.902 3.438 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 0.895 -0.513 1.926 0.00 0.00 +0.083 C ATOM 13 C LIG 1 2.427 -0.436 1.929 0.00 0.00 +0.019 C ATOM 14 C LIG 1 0.309 0.855 1.560 0.00 0.00 +0.019 C ATOM 15 C LIG 1 0.436 -1.564 0.909 0.00 0.00 +0.019 C ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 3263 REMARK Name = DCSD003611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.082 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.296 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.150 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.292 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -0.398 0.132 2.672 0.00 0.00 +0.038 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.084 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.018 -2.216 -0.077 0.00 0.00 +0.081 N ATOM 9 O LIG 1 4.939 -2.746 0.590 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 4.036 -2.188 -1.332 0.00 0.00 -0.576 OA ENDBRANCH 2 8 BRANCH 4 11 ATOM 11 N LIG 1 1.779 -1.112 4.098 0.00 0.00 +0.081 N ATOM 12 O LIG 1 1.240 -2.087 4.673 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 2.301 -0.166 4.733 0.00 0.00 -0.576 OA ENDBRANCH 4 11 BRANCH 7 14 ATOM 14 C LIG 1 -0.260 0.151 -0.220 0.00 0.00 +0.341 C ATOM 15 O LIG 1 -1.443 -0.208 -0.187 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 0.212 1.175 -0.992 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 -0.745 1.861 -1.807 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 7 14 TORSDOF 4 ENDMDL MODEL 3264 REMARK Name = DCSD003612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.162 2.220 0.035 0.00 0.00 +0.108 A ATOM 2 N LIG 1 -0.054 0.906 -0.395 0.00 0.00 -0.218 N ATOM 3 N LIG 1 0.021 0.393 -1.600 0.00 0.00 -0.122 NA ATOM 4 C LIG 1 0.110 -0.972 -1.280 0.00 0.00 +0.304 C ATOM 5 O LIG 1 0.202 -1.886 -2.091 0.00 0.00 -0.263 OA ATOM 6 C LIG 1 0.083 -1.225 0.192 0.00 0.00 +0.158 C ATOM 7 C LIG 1 -0.021 0.011 0.642 0.00 0.00 +0.123 A ATOM 8 S LIG 1 -0.121 0.726 2.210 0.00 0.00 -0.066 S ATOM 9 C LIG 1 -0.209 2.309 1.381 0.00 0.00 +0.058 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.151 -2.482 0.907 0.00 0.00 +0.348 C ATOM 11 O LIG 1 0.120 -2.585 2.133 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 0.252 -3.505 0.013 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 0.329 -4.822 0.570 0.00 0.00 +0.209 C ATOM 14 C LIG 1 0.436 -5.828 -0.556 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 6 10 TORSDOF 3 ENDMDL MODEL 3265 REMARK Name = DCSD003613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.022 -2.015 3.611 0.00 0.00 +0.001 A ATOM 2 C LIG 1 0.878 -2.028 2.813 0.00 0.00 +0.016 A ATOM 3 C LIG 1 0.996 -2.034 1.424 0.00 0.00 +0.065 A ATOM 4 C LIG 1 2.259 -2.027 0.831 0.00 0.00 +0.102 A ATOM 5 C LIG 1 3.403 -2.014 1.629 0.00 0.00 +0.019 A ATOM 6 C LIG 1 3.285 -2.008 3.019 0.00 0.00 +0.002 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.164 -2.047 0.643 0.00 0.00 -0.302 N ATOM 8 C LIG 1 -1.119 -3.153 0.769 0.00 0.00 +0.123 C ATOM 9 C LIG 1 -2.000 -3.217 -0.474 0.00 0.00 +0.164 C ATOM 10 O LIG 1 -2.627 -1.957 -0.708 0.00 0.00 -0.350 OA ATOM 11 C LIG 1 -1.649 -0.950 -0.966 0.00 0.00 +0.164 C ATOM 12 C LIG 1 -0.749 -0.757 0.249 0.00 0.00 +0.123 C ENDBRANCH 3 7 BRANCH 4 13 ATOM 13 N LIG 1 2.402 -2.034 -0.574 0.00 0.00 -0.127 N ATOM 14 H LIG 1 1.584 -1.995 -1.145 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 3.318 -1.981 -0.969 0.00 0.00 +0.000 HD ENDBRANCH 4 13 TORSDOF 2 ENDMDL MODEL 3266 REMARK Name = DCSD003614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.850 -1.794 -0.213 0.00 0.00 +0.505 C ATOM 2 O LIG 1 -1.971 -2.235 -0.424 0.00 0.00 -0.206 OA ATOM 3 N LIG 1 -0.595 -0.380 -0.119 0.00 0.00 +0.041 N ATOM 4 H LIG 1 0.363 -0.087 0.057 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -1.503 0.590 -0.244 0.00 0.00 +0.478 C ENDROOT BRANCH 5 6 ATOM 6 N LIG 1 -1.286 1.897 -0.160 0.00 0.00 -0.099 N ATOM 7 N LIG 1 -2.315 2.930 -0.304 0.00 0.00 -0.101 NA ATOM 8 C LIG 1 -1.651 4.031 -0.150 0.00 0.00 +0.140 C ATOM 9 C LIG 1 -0.194 3.888 0.098 0.00 0.00 +0.063 C ATOM 10 C LIG 1 -0.101 2.423 0.064 0.00 0.00 +0.181 C ENDBRANCH 5 6 BRANCH 5 11 ATOM 11 N LIG 1 -2.821 0.193 -0.487 0.00 0.00 +0.147 N ATOM 12 H LIG 1 -3.043 -0.799 -0.560 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -3.549 0.898 -0.588 0.00 0.00 +0.000 HD ENDBRANCH 5 11 BRANCH 1 14 ATOM 14 O LIG 1 0.290 -2.516 -0.041 0.00 0.00 -0.416 OA BRANCH 14 15 ATOM 15 C LIG 1 0.136 -3.936 -0.120 0.00 0.00 +0.238 C BRANCH 15 19 ATOM 16 C LIG 1 3.956 -5.795 0.478 0.00 0.00 +0.000 A ATOM 17 C LIG 1 3.128 -5.535 1.570 0.00 0.00 -0.000 A ATOM 18 C LIG 1 1.885 -4.931 1.376 0.00 0.00 -0.001 A ATOM 19 C LIG 1 1.472 -4.586 0.089 0.00 0.00 +0.021 A ATOM 20 C LIG 1 2.300 -4.845 -1.003 0.00 0.00 -0.001 A ATOM 21 C LIG 1 3.542 -5.449 -0.808 0.00 0.00 -0.000 A ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 5 ENDMDL MODEL 3267 REMARK Name = DCSD003615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.017 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.089 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.970 -2.277 2.724 0.00 0.00 +0.004 A ATOM 8 C LIG 1 3.914 -3.631 3.038 0.00 0.00 +0.021 A ATOM 9 C LIG 1 4.981 -4.181 3.729 0.00 0.00 +0.099 A ATOM 10 N LIG 1 6.073 -3.483 4.117 0.00 0.00 -0.242 NA ATOM 11 C LIG 1 6.092 -2.170 3.793 0.00 0.00 +0.099 A ATOM 12 C LIG 1 5.076 -1.526 3.105 0.00 0.00 +0.021 A ENDBRANCH 3 7 BRANCH 4 13 ATOM 13 N LIG 1 1.731 -1.083 4.088 0.00 0.00 -0.128 N ATOM 14 H LIG 1 2.492 -1.466 4.609 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.969 -0.621 4.537 0.00 0.00 +0.000 HD ENDBRANCH 4 13 TORSDOF 2 ENDMDL MODEL 3268 REMARK Name = DCSD003616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.081 A ATOM 4 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.245 NA ATOM 5 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.081 A ATOM 6 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.022 A ATOM 7 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.038 A ATOM 8 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.139 A ATOM 9 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.019 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -6.105 2.831 -1.446 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -6.872 2.389 -0.368 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -8.249 2.220 -0.513 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -8.859 2.494 -1.737 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -8.093 2.937 -2.816 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -6.716 3.105 -2.670 0.00 0.00 +0.002 A BRANCH 14 17 ATOM 17 C LIG 1 -10.295 2.318 -1.889 0.00 0.00 +0.124 C ATOM 18 S LIG 1 -11.022 0.824 -1.678 0.00 0.00 -0.031 S BRANCH 17 19 ATOM 19 N LIG 1 -11.033 3.428 -2.236 0.00 0.00 -0.120 N ATOM 20 H LIG 1 -12.039 3.369 -2.351 0.00 0.00 +0.000 HD ATOM 21 H LIG 1 -10.613 4.341 -2.379 0.00 0.00 +0.000 HD ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 5 11 BRANCH 8 22 ATOM 22 O LIG 1 1.478 2.155 -0.286 0.00 0.00 -0.471 OA ATOM 23 C LIG 1 2.141 0.943 0.074 0.00 0.00 +0.253 C ENDBRANCH 8 22 TORSDOF 4 ENDMDL MODEL 3269 REMARK Name = DCSD003617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.139 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.001 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.007 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.035 A ATOM 9 BR LIG 1 3.634 -7.104 -0.153 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.037 A ENDROOT BRANCH 5 12 ATOM 12 O LIG 1 -0.090 0.260 -0.012 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 -1.429 0.505 0.415 0.00 0.00 +0.253 C ENDBRANCH 5 12 TORSDOF 1 ENDMDL MODEL 3270 REMARK Name = DCSD003618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.575 0.168 -4.230 0.00 0.00 +0.421 C ATOM 2 O LIG 1 3.687 -1.018 -4.521 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 3.639 0.683 -2.940 0.00 0.00 -0.167 N ATOM 4 H LIG 1 3.530 1.696 -2.824 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 3.369 1.172 -5.134 0.00 0.00 -0.441 OA BRANCH 5 6 ATOM 6 C LIG 1 3.283 0.769 -6.506 0.00 0.00 +0.138 C ATOM 7 C LIG 1 4.601 0.104 -6.900 0.00 0.00 +0.044 C ATOM 8 C LIG 1 3.045 2.026 -7.340 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.115 -0.204 -6.655 0.00 0.00 +0.044 C ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 10 ATOM 10 C LIG 1 3.846 -0.101 -1.769 0.00 0.00 +0.136 C BRANCH 10 11 ATOM 11 C LIG 1 2.499 -0.554 -1.207 0.00 0.00 +0.095 C ATOM 12 N LIG 1 2.732 -1.408 -0.035 0.00 0.00 -0.218 NA ATOM 13 H LIG 1 3.240 -0.876 0.673 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 1.475 -1.888 0.540 0.00 0.00 +0.089 C ATOM 15 C LIG 1 0.576 -0.730 0.965 0.00 0.00 +0.019 C ATOM 16 C LIG 1 0.320 0.225 -0.196 0.00 0.00 +0.003 C ATOM 17 C LIG 1 1.637 0.659 -0.833 0.00 0.00 +0.019 C ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 4 ENDMDL MODEL 3271 REMARK Name = DCSD003619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.246 -3.526 4.667 0.00 0.00 +0.118 C ATOM 2 C LIG 1 3.575 -4.268 4.874 0.00 0.00 +0.028 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.197 -2.750 3.394 0.00 0.00 -0.001 A ATOM 4 C LIG 1 2.333 -3.406 2.171 0.00 0.00 +0.014 A ATOM 5 C LIG 1 2.288 -2.680 0.981 0.00 0.00 +0.075 A ATOM 6 C LIG 1 2.106 -1.297 1.014 0.00 0.00 +0.153 A ATOM 7 F LIG 1 2.061 -0.589 -0.123 0.00 0.00 -0.203 F ATOM 8 C LIG 1 1.970 -0.641 2.237 0.00 0.00 +0.031 A ATOM 9 C LIG 1 2.016 -1.367 3.427 0.00 0.00 -0.000 A BRANCH 5 10 ATOM 10 N LIG 1 2.424 -3.340 -0.245 0.00 0.00 -0.301 N ATOM 11 C LIG 1 3.227 -4.564 -0.331 0.00 0.00 +0.123 C ATOM 12 C LIG 1 3.637 -4.811 -1.778 0.00 0.00 +0.164 C ATOM 13 O LIG 1 2.489 -4.831 -2.626 0.00 0.00 -0.350 OA ATOM 14 C LIG 1 1.831 -3.564 -2.610 0.00 0.00 +0.164 C ATOM 15 C LIG 1 1.320 -3.247 -1.209 0.00 0.00 +0.123 C ENDBRANCH 5 10 ENDBRANCH 1 3 BRANCH 1 18 ATOM 16 C LIG 1 0.614 -4.857 5.992 0.00 0.00 +0.265 C ATOM 17 O LIG 1 0.996 -4.485 7.098 0.00 0.00 -0.268 OA ATOM 18 N LIG 1 1.140 -4.462 4.779 0.00 0.00 -0.199 N ATOM 19 H LIG 1 0.738 -4.840 3.930 0.00 0.00 +0.000 HD BRANCH 16 21 ATOM 20 C LIG 1 -1.144 -6.313 6.889 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -0.510 -5.820 5.815 0.00 0.00 +0.059 C BRANCH 20 23 ATOM 22 C LIG 1 -2.485 -8.023 5.683 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.271 -7.261 6.832 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.123 -7.397 7.927 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -4.190 -8.294 7.874 0.00 0.00 +0.030 A ATOM 26 C LIG 1 -4.404 -9.056 6.725 0.00 0.00 +0.140 A ATOM 27 F LIG 1 -5.430 -9.916 6.673 0.00 0.00 -0.204 F ATOM 28 C LIG 1 -3.552 -8.920 5.629 0.00 0.00 +0.030 A ENDBRANCH 20 23 ENDBRANCH 16 21 ENDBRANCH 1 18 TORSDOF 5 ENDMDL MODEL 3272 REMARK Name = DCSD003620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.700 1.393 2.895 0.00 0.00 +0.165 A ATOM 2 N LIG 1 3.423 1.591 2.510 0.00 0.00 -0.226 NA ATOM 3 C LIG 1 2.900 0.685 1.665 0.00 0.00 +0.085 A ATOM 4 C LIG 1 3.649 -0.412 1.209 0.00 0.00 +0.040 A ATOM 5 C LIG 1 4.955 -0.501 1.683 0.00 0.00 +0.102 A ATOM 6 C LIG 1 3.091 -1.352 0.326 0.00 0.00 +0.040 A ATOM 7 C LIG 1 1.778 -1.205 -0.109 0.00 0.00 +0.139 A ATOM 8 C LIG 1 1.026 -0.123 0.335 0.00 0.00 +0.038 A ATOM 9 C LIG 1 1.588 0.808 1.213 0.00 0.00 +0.022 A ATOM 10 N LIG 1 5.511 0.387 2.528 0.00 0.00 -0.225 NA ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 5.707 1.951 5.051 0.00 0.00 +0.006 A ATOM 12 C LIG 1 5.254 2.367 3.799 0.00 0.00 +0.070 A ATOM 13 C LIG 1 5.341 3.711 3.437 0.00 0.00 +0.142 A ATOM 14 C LIG 1 5.881 4.639 4.326 0.00 0.00 +0.044 A ATOM 15 C LIG 1 6.334 4.224 5.579 0.00 0.00 +0.083 A ATOM 16 C LIG 1 6.247 2.880 5.941 0.00 0.00 +0.007 A BRANCH 15 17 ATOM 17 C LIG 1 6.904 5.204 6.516 0.00 0.00 +0.388 C ATOM 18 O LIG 1 7.316 4.795 7.666 0.00 0.00 -0.241 OA ATOM 19 O LIG 1 6.973 6.439 6.157 0.00 0.00 -0.241 OA ENDBRANCH 15 17 BRANCH 13 20 ATOM 20 O LIG 1 4.907 4.144 2.219 0.00 0.00 -0.471 OA ATOM 21 C LIG 1 5.857 4.144 1.156 0.00 0.00 +0.253 C ENDBRANCH 13 20 ENDBRANCH 1 12 BRANCH 7 22 ATOM 22 O LIG 1 1.233 -2.112 -0.963 0.00 0.00 -0.471 OA ATOM 23 C LIG 1 -0.119 -1.896 -1.366 0.00 0.00 +0.253 C ENDBRANCH 7 22 TORSDOF 4 ENDMDL MODEL 3273 REMARK Name = DCSD003621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.154 5.216 -0.925 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.379 5.881 -1.103 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -2.582 5.145 -1.034 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -2.529 3.762 -0.788 0.00 0.00 +0.035 A ATOM 5 BR LIG 1 -4.183 2.750 -0.693 0.00 0.00 -0.049 Br ATOM 6 C LIG 1 -1.305 3.097 -0.610 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -1.251 1.715 -0.364 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -0.027 1.069 -0.189 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.158 1.794 -0.258 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.122 3.168 -0.501 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -3.806 5.811 -1.212 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -3.842 7.184 -1.456 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -2.657 7.909 -1.524 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.433 7.263 -1.349 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -0.102 3.833 -0.679 0.00 0.00 +0.001 A ENDROOT BRANCH 1 19 ATOM 16 C LIG 1 3.469 7.431 -1.137 0.00 0.00 +0.000 A ATOM 17 C LIG 1 2.816 7.277 0.086 0.00 0.00 +0.000 A ATOM 18 C LIG 1 1.628 6.550 0.156 0.00 0.00 +0.000 A ATOM 19 C LIG 1 1.091 5.978 -0.998 0.00 0.00 +0.000 A ATOM 20 C LIG 1 1.744 6.132 -2.221 0.00 0.00 +0.000 A ATOM 21 C LIG 1 2.933 6.859 -2.291 0.00 0.00 +0.000 A ENDBRANCH 1 19 TORSDOF 1 ENDMDL MODEL 3274 REMARK Name = DCSD003622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.789 -2.334 -6.566 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.036 -1.874 -5.486 0.00 0.00 +0.021 A ATOM 3 C LIG 1 2.637 -1.707 -4.238 0.00 0.00 +0.118 A ATOM 4 C LIG 1 3.991 -2.000 -4.071 0.00 0.00 +0.303 A ATOM 5 C LIG 1 4.744 -2.459 -5.151 0.00 0.00 +0.077 A ATOM 6 C LIG 1 4.143 -2.626 -6.399 0.00 0.00 +0.006 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.860 -1.244 -3.169 0.00 0.00 -0.303 N ATOM 8 C LIG 1 1.793 0.210 -2.962 0.00 0.00 +0.091 C ATOM 9 C LIG 1 1.450 0.529 -1.508 0.00 0.00 +0.021 C ATOM 10 C LIG 1 0.189 -0.200 -1.060 0.00 0.00 +0.004 C ATOM 11 C LIG 1 0.341 -1.699 -1.286 0.00 0.00 +0.021 C ATOM 12 C LIG 1 0.691 -2.018 -2.739 0.00 0.00 +0.091 C ENDBRANCH 3 7 BRANCH 4 13 ATOM 13 N LIG 1 4.629 -1.838 -2.809 0.00 0.00 +0.082 N ATOM 14 O LIG 1 4.644 -2.805 -2.011 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 5.155 -0.735 -2.534 0.00 0.00 -0.576 OA ENDBRANCH 4 13 TORSDOF 2 ENDMDL MODEL 3275 REMARK Name = DCSD003623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.743 1.902 2.216 0.00 0.00 +0.003 A ATOM 2 C LIG 1 0.705 2.270 3.087 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -0.602 1.806 2.831 0.00 0.00 +0.032 A ATOM 4 C LIG 1 -1.608 2.192 3.719 0.00 0.00 +0.139 A ATOM 5 CL LIG 1 -3.262 1.721 3.562 0.00 0.00 -0.061 Cl ATOM 6 N LIG 1 -1.412 2.978 4.802 0.00 0.00 -0.223 NA ATOM 7 C LIG 1 -0.149 3.402 5.016 0.00 0.00 +0.139 A ATOM 8 CL LIG 1 0.050 4.395 6.402 0.00 0.00 -0.061 Cl ATOM 9 C LIG 1 -0.847 0.988 1.716 0.00 0.00 +0.039 A ATOM 10 C LIG 1 0.196 0.633 0.861 0.00 0.00 +0.139 A ATOM 11 C LIG 1 0.929 3.084 4.203 0.00 0.00 +0.031 A ATOM 12 C LIG 1 1.488 1.089 1.110 0.00 0.00 +0.037 A ENDROOT BRANCH 10 13 ATOM 13 O LIG 1 -0.048 -0.160 -0.218 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 1.065 -0.485 -1.050 0.00 0.00 +0.253 C ENDBRANCH 10 13 TORSDOF 1 ENDMDL MODEL 3276 REMARK Name = DCSD003624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.946 0.470 -0.260 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -2.101 -0.313 -0.336 0.00 0.00 +0.037 A ATOM 3 C LIG 1 -3.279 0.351 -0.675 0.00 0.00 +0.146 A ATOM 4 O LIG 1 -4.508 -0.224 -0.801 0.00 0.00 -0.450 OA ATOM 5 C LIG 1 -5.374 0.766 -1.140 0.00 0.00 +0.180 A ATOM 6 C LIG 1 -4.721 1.973 -1.234 0.00 0.00 +0.044 A ATOM 7 C LIG 1 -3.357 1.716 -0.933 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -2.183 2.484 -0.852 0.00 0.00 +0.083 A ATOM 9 C LIG 1 -0.983 1.843 -0.513 0.00 0.00 +0.007 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -2.214 3.929 -1.117 0.00 0.00 +0.388 C ATOM 11 O LIG 1 -3.337 4.481 -1.425 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 -1.117 4.601 -1.032 0.00 0.00 -0.241 OA ENDBRANCH 8 10 TORSDOF 1 ENDMDL MODEL 3277 REMARK Name = DCSD003625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.196 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.003 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.037 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.139 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.042 A ENDROOT BRANCH 5 11 ATOM 11 O LIG 1 -0.089 0.260 -0.010 0.00 0.00 -0.287 OA ATOM 12 H LIG 1 0.612 0.841 -0.347 0.00 0.00 +0.000 HD ENDBRANCH 5 11 BRANCH 8 13 ATOM 13 O LIG 1 3.461 -6.605 -0.173 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 4.798 -6.852 -0.604 0.00 0.00 +0.253 C ENDBRANCH 8 13 TORSDOF 2 ENDMDL MODEL 3278 REMARK Name = DCSD003626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.082 A ATOM 3 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.234 NA ATOM 4 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.142 A ATOM 5 CL LIG 1 -6.374 2.760 -1.466 0.00 0.00 -0.061 Cl ATOM 6 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.100 A ATOM 7 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.038 A ATOM 10 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.139 A ATOM 11 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.038 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.867 5.452 -1.869 0.00 0.00 +0.421 C ATOM 13 F LIG 1 -5.813 5.781 -0.941 0.00 0.00 -0.166 F ATOM 14 F LIG 1 -5.543 5.327 -3.050 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -4.097 6.572 -2.018 0.00 0.00 -0.166 F ENDBRANCH 6 12 BRANCH 10 16 ATOM 16 O LIG 1 1.478 2.155 -0.286 0.00 0.00 -0.471 OA ATOM 17 C LIG 1 2.141 0.943 0.074 0.00 0.00 +0.253 C ENDBRANCH 10 16 TORSDOF 2 ENDMDL MODEL 3279 REMARK Name = DCSD003627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.951 1.748 -3.988 0.00 0.00 +0.175 A ATOM 2 N LIG 1 1.421 3.018 -4.108 0.00 0.00 -0.214 NA ATOM 3 C LIG 1 1.012 3.193 -5.345 0.00 0.00 +0.202 A ATOM 4 S LIG 1 1.234 1.872 -6.418 0.00 0.00 -0.037 S ATOM 5 C LIG 1 1.938 0.979 -5.133 0.00 0.00 +0.114 A ATOM 6 CL LIG 1 2.495 -0.618 -5.387 0.00 0.00 -0.073 Cl ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.438 4.335 -5.808 0.00 0.00 -0.100 N ATOM 8 H LIG 1 0.091 4.412 -6.770 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.244 5.130 -5.189 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 1 10 ATOM 10 C LIG 1 2.487 1.297 -2.679 0.00 0.00 +0.361 C ATOM 11 O LIG 1 3.647 0.954 -2.513 0.00 0.00 -0.243 OA BRANCH 10 12 ATOM 12 O LIG 1 1.517 1.324 -1.723 0.00 0.00 -0.444 OA BRANCH 12 13 ATOM 13 C LIG 1 1.910 0.913 -0.422 0.00 0.00 +0.209 C ATOM 14 C LIG 1 0.717 1.005 0.506 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3280 REMARK Name = DCSD003628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.038 -0.476 0.515 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.983 -1.490 0.570 0.00 0.00 +0.058 A ATOM 3 N LIG 1 4.340 -1.456 0.993 0.00 0.00 -0.208 N ATOM 4 C LIG 1 4.972 -0.285 1.456 0.00 0.00 +0.236 C ATOM 5 O LIG 1 4.707 0.866 1.107 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 6.067 -0.504 2.471 0.00 0.00 +0.096 C ATOM 7 C LIG 1 4.900 -2.768 0.861 0.00 0.00 +0.240 C ATOM 8 O LIG 1 6.032 -3.153 1.118 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 3.815 -3.690 0.316 0.00 0.00 +0.114 C ATOM 10 C LIG 1 2.646 -2.783 0.168 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.379 -3.099 -0.293 0.00 0.00 +0.073 A ATOM 12 C LIG 1 0.426 -2.084 -0.351 0.00 0.00 +0.290 A ATOM 13 C LIG 1 0.753 -0.782 0.051 0.00 0.00 +0.076 A ENDROOT BRANCH 12 14 ATOM 14 N LIG 1 -0.885 -2.369 -0.819 0.00 0.00 +0.081 N ATOM 15 O LIG 1 -1.162 -3.540 -1.174 0.00 0.00 +0.042 OA ATOM 16 O LIG 1 -1.729 -1.442 -0.863 0.00 0.00 -0.576 OA ENDBRANCH 12 14 TORSDOF 1 ENDMDL MODEL 3281 REMARK Name = DCSD003629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.792 1.953 -0.212 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.958 2.721 -0.275 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -3.188 2.128 -0.652 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.198 0.763 -0.955 0.00 0.00 +0.030 A ATOM 5 S LIG 1 -4.778 0.228 -1.389 0.00 0.00 -0.071 S ATOM 6 C LIG 1 -5.444 1.783 -1.178 0.00 0.00 +0.102 A ATOM 7 C LIG 1 -2.024 -0.014 -0.893 0.00 0.00 +0.006 A ATOM 8 C LIG 1 -4.497 2.700 -0.787 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -4.800 4.133 -0.531 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -0.828 0.600 -0.518 0.00 0.00 +0.001 A ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 -6.784 1.919 -1.416 0.00 0.00 -0.136 N ATOM 12 H LIG 1 -7.163 2.876 -1.281 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -7.725 0.950 -1.818 0.00 0.00 +0.426 C ATOM 14 O LIG 1 -7.499 -0.234 -2.035 0.00 0.00 -0.224 OA BRANCH 13 15 ATOM 15 O LIG 1 -8.965 1.518 -1.941 0.00 0.00 -0.441 OA BRANCH 15 16 ATOM 16 C LIG 1 -10.022 0.640 -2.346 0.00 0.00 +0.138 C ATOM 17 C LIG 1 -9.679 0.069 -3.721 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -11.305 1.466 -2.413 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -10.152 -0.475 -1.310 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 11 TORSDOF 3 ENDMDL MODEL 3282 REMARK Name = DCSD003630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.109 C ATOM 8 N LIG 1 5.053 -2.801 0.473 0.00 0.00 -0.077 NA ATOM 9 O LIG 1 5.937 -3.256 -0.543 0.00 0.00 -0.316 OA ATOM 10 C LIG 1 5.424 -2.933 -1.772 0.00 0.00 +0.351 C ATOM 11 O LIG 1 5.950 -3.188 -2.843 0.00 0.00 -0.247 OA ATOM 12 C LIG 1 4.130 -2.227 -1.574 0.00 0.00 +0.161 C ENDBRANCH 2 7 BRANCH 5 13 ATOM 13 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.313 0.666 1.814 0.00 0.00 +0.253 C ENDBRANCH 5 13 TORSDOF 2 ENDMDL MODEL 3283 REMARK Name = DCSD003631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.796 -1.514 -2.830 0.00 0.00 +0.149 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 3.264 -3.487 -7.137 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.942 -3.527 -6.686 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.556 -2.804 -5.531 0.00 0.00 +0.012 A ATOM 5 C LIG 1 0.281 -2.691 -4.883 0.00 0.00 +0.038 A ATOM 6 BR LIG 1 -1.276 -3.569 -5.509 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.315 -1.883 -3.771 0.00 0.00 +0.026 A ATOM 8 S LIG 1 1.873 -1.251 -3.488 0.00 0.00 -0.090 S ATOM 9 C LIG 1 2.531 -2.057 -4.863 0.00 0.00 +0.030 A ATOM 10 C LIG 1 3.865 -2.014 -5.315 0.00 0.00 +0.006 A ATOM 11 C LIG 1 4.214 -2.738 -6.457 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 P LIG 1 -0.736 -2.392 -1.280 0.00 0.00 +0.348 P ATOM 13 O LIG 1 -0.828 -3.884 -1.424 0.00 0.00 -0.257 OA BRANCH 12 14 ATOM 14 O LIG 1 -1.908 -1.732 -0.379 0.00 0.00 -0.296 OA BRANCH 14 15 ATOM 15 C LIG 1 -3.249 -2.138 -0.590 0.00 0.00 +0.124 C ATOM 16 C LIG 1 -4.187 -1.052 -0.087 0.00 0.00 +0.033 C ATOM 17 C LIG 1 -3.487 -3.465 0.115 0.00 0.00 +0.033 C ENDBRANCH 14 15 ENDBRANCH 12 14 BRANCH 12 18 ATOM 18 O LIG 1 0.627 -1.896 -0.561 0.00 0.00 -0.296 OA BRANCH 18 19 ATOM 19 C LIG 1 1.226 -2.660 0.470 0.00 0.00 +0.124 C ATOM 20 C LIG 1 0.453 -2.450 1.763 0.00 0.00 +0.033 C ATOM 21 C LIG 1 2.686 -2.256 0.610 0.00 0.00 +0.033 C ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 3284 REMARK Name = DCSD003632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.886 1.195 4.212 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -0.771 0.899 2.854 0.00 0.00 -0.003 A ATOM 3 C LIG 1 0.347 0.212 2.382 0.00 0.00 -0.003 A ATOM 4 C LIG 1 1.350 -0.181 3.268 0.00 0.00 +0.085 A ATOM 5 C LIG 1 1.235 0.115 4.627 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.117 0.802 5.099 0.00 0.00 +0.001 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.446 -0.096 0.897 0.00 0.00 +0.056 C ATOM 8 C LIG 1 -0.209 0.998 0.040 0.00 0.00 +0.165 C ATOM 9 F LIG 1 0.448 2.174 0.251 0.00 0.00 -0.237 F ATOM 10 C LIG 1 -0.126 0.676 -1.449 0.00 0.00 +0.036 C ATOM 11 C LIG 1 -0.711 -0.695 -1.764 0.00 0.00 +0.003 C ATOM 12 C LIG 1 -0.053 -1.788 -0.925 0.00 0.00 +0.001 C ATOM 13 C LIG 1 -0.142 -1.480 0.569 0.00 0.00 +0.007 C ENDBRANCH 3 7 BRANCH 4 14 ATOM 14 N LIG 1 2.489 -0.877 2.808 0.00 0.00 -0.128 N ATOM 15 H LIG 1 2.592 -1.047 1.829 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 3.214 -1.105 3.457 0.00 0.00 +0.000 HD ENDBRANCH 4 14 TORSDOF 2 ENDMDL MODEL 3285 REMARK Name = DCSD003633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.866 -2.736 3.066 0.00 0.00 +0.001 A ATOM 2 C LIG 1 -0.897 -2.237 2.196 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -0.914 -2.603 0.850 0.00 0.00 +0.065 A ATOM 4 C LIG 1 -1.900 -3.467 0.374 0.00 0.00 +0.105 A ATOM 5 C LIG 1 -2.869 -3.966 1.245 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -2.852 -3.600 2.591 0.00 0.00 +0.002 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.066 -2.091 -0.007 0.00 0.00 -0.302 N ATOM 8 C LIG 1 1.327 -2.818 -0.192 0.00 0.00 +0.123 C ATOM 9 C LIG 1 1.994 -2.370 -1.488 0.00 0.00 +0.164 C ATOM 10 O LIG 1 2.154 -0.952 -1.504 0.00 0.00 -0.350 OA ATOM 11 C LIG 1 0.883 -0.303 -1.466 0.00 0.00 +0.164 C ATOM 12 C LIG 1 0.155 -0.633 -0.168 0.00 0.00 +0.123 C ENDBRANCH 3 7 BRANCH 4 13 ATOM 13 N LIG 1 -1.937 -3.859 -1.001 0.00 0.00 -0.082 N ATOM 14 H LIG 1 -1.008 -3.884 -1.451 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 S LIG 1 -3.178 -3.166 -1.986 0.00 0.00 +0.163 S ATOM 16 O LIG 1 -3.231 -3.844 -3.268 0.00 0.00 -0.134 OA ATOM 17 O LIG 1 -4.375 -3.041 -1.176 0.00 0.00 -0.134 OA BRANCH 15 18 ATOM 18 N LIG 1 -2.539 -1.590 -2.232 0.00 0.00 +0.056 NA ATOM 19 H LIG 1 -1.668 -1.546 -2.778 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 -2.467 -1.004 -1.389 0.00 0.00 +0.000 HD ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 4 13 TORSDOF 4 ENDMDL MODEL 3286 REMARK Name = DCSD003634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 0.367 0.554 0.338 0.00 0.00 +0.455 C ATOM 2 N UNK A 0 -0.797 1.230 -0.077 0.00 0.00 +0.039 N ATOM 3 H UNK A 0 -0.869 2.220 0.158 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -1.920 0.697 -0.802 0.00 0.00 +0.505 C ATOM 5 O UNK A 0 -2.008 -0.468 -1.167 0.00 0.00 -0.206 OA ENDROOT BRANCH 1 8 ATOM 6 C UNK A 0 1.631 -1.670 0.379 0.00 0.00 +0.505 C ATOM 7 O UNK A 0 2.622 -1.300 0.994 0.00 0.00 -0.206 OA ATOM 8 N UNK A 0 0.526 -0.812 0.044 0.00 0.00 +0.039 N ATOM 9 H UNK A 0 -0.231 -1.262 -0.471 0.00 0.00 +0.000 HD BRANCH 6 10 ATOM 10 O UNK A 0 1.409 -2.933 -0.084 0.00 0.00 -0.416 OA BRANCH 10 11 ATOM 11 C UNK A 0 2.444 -3.884 0.190 0.00 0.00 +0.238 C BRANCH 11 15 ATOM 12 C UNK A 0 1.318 -7.688 -1.442 0.00 0.00 +0.000 A ATOM 13 C UNK A 0 2.041 -6.782 -2.219 0.00 0.00 -0.000 A ATOM 14 C UNK A 0 2.407 -5.545 -1.688 0.00 0.00 -0.001 A ATOM 15 C UNK A 0 2.050 -5.215 -0.381 0.00 0.00 +0.021 A ATOM 16 C UNK A 0 1.328 -6.121 0.396 0.00 0.00 -0.001 A ATOM 17 C UNK A 0 0.962 -7.358 -0.135 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 1 8 BRANCH 1 18 ATOM 18 N SER A 1 1.368 1.237 1.044 0.00 0.00 -0.094 N ATOM 19 H SER A 1 2.195 0.721 1.331 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA SER A 1 1.266 2.657 1.383 0.00 0.00 +0.246 C BRANCH 20 21 ATOM 21 CB SER A 1 1.837 3.512 0.254 0.00 0.00 +0.228 C BRANCH 21 22 ATOM 22 OG SER A 1 3.218 3.212 0.086 0.00 0.00 -0.216 OA ATOM 23 H SER A 1 3.539 3.773 -0.637 0.00 0.00 +0.000 HD ENDBRANCH 21 22 ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C SER A 1 1.990 2.932 2.699 0.00 0.00 +0.228 C BRANCH 24 25 ATOM 25 O SER A 1 1.410 2.143 3.732 0.00 0.00 -0.216 OA ATOM 26 H SER A 1 1.897 2.348 4.545 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 1 18 BRANCH 4 27 ATOM 27 O UNK A 0 -2.853 1.669 -1.016 0.00 0.00 -0.416 OA BRANCH 27 28 ATOM 28 C UNK A 0 -4.022 1.257 -1.731 0.00 0.00 +0.238 C BRANCH 28 29 ATOM 29 C UNK A 0 -4.943 2.432 -1.882 0.00 0.00 +0.021 A ATOM 30 C UNK A 0 -4.833 3.264 -2.996 0.00 0.00 -0.001 A ATOM 31 C UNK A 0 -5.688 4.357 -3.138 0.00 0.00 -0.000 A ATOM 32 C UNK A 0 -6.654 4.618 -2.165 0.00 0.00 +0.000 A ATOM 33 C UNK A 0 -6.763 3.785 -1.051 0.00 0.00 -0.000 A ATOM 34 C UNK A 0 -5.908 2.693 -0.910 0.00 0.00 -0.001 A ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 13 ENDMDL MODEL 3287 REMARK Name = DCSD003635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.006 A ATOM 4 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.202 A ATOM 6 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.073 A ATOM 7 BR LIG 1 3.600 -7.120 -0.139 0.00 0.00 -0.046 Br ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.042 A ATOM 9 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.196 A ATOM 10 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.042 A ENDROOT BRANCH 5 12 ATOM 12 O LIG 1 5.143 -4.580 -1.079 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 5.584 -3.764 -1.362 0.00 0.00 +0.000 HD ENDBRANCH 5 12 BRANCH 9 14 ATOM 14 O LIG 1 -0.089 0.260 -0.010 0.00 0.00 -0.287 OA ATOM 15 H LIG 1 0.611 0.842 -0.347 0.00 0.00 +0.000 HD ENDBRANCH 9 14 TORSDOF 2 ENDMDL MODEL 3288 REMARK Name = DCSD003637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.004 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.009 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.073 A ATOM 5 BR LIG 1 2.733 0.122 -0.976 0.00 0.00 -0.046 Br ATOM 6 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.202 A ATOM 7 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.004 A ATOM 8 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.042 A ATOM 9 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.196 A ATOM 10 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.043 A ENDROOT BRANCH 6 12 ATOM 12 O LIG 1 -0.135 0.247 0.008 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 -1.050 0.264 0.326 0.00 0.00 +0.000 HD ENDBRANCH 6 12 BRANCH 9 14 ATOM 14 O LIG 1 3.462 -6.604 -0.172 0.00 0.00 -0.287 OA ATOM 15 H LIG 1 2.761 -7.186 0.165 0.00 0.00 +0.000 HD ENDBRANCH 9 14 TORSDOF 2 ENDMDL MODEL 3289 REMARK Name = DCSD003638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.443 1.925 1.928 0.00 0.00 +0.170 A ATOM 2 C LIG 1 -3.118 1.807 3.143 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -4.276 2.550 3.372 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -4.759 3.411 2.386 0.00 0.00 +0.144 A ATOM 5 C LIG 1 -4.084 3.528 1.171 0.00 0.00 +0.067 A ATOM 6 I LIG 1 -4.767 4.802 -0.338 0.00 0.00 -0.039 I ATOM 7 C LIG 1 -2.926 2.785 0.942 0.00 0.00 +0.048 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -2.616 0.892 4.210 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.227 1.645 5.495 0.00 0.00 +0.005 C ATOM 10 C LIG 1 -3.618 -0.229 4.542 0.00 0.00 +0.005 C ENDBRANCH 2 8 BRANCH 4 11 ATOM 11 O LIG 1 -5.894 4.120 2.650 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 -5.731 5.400 3.256 0.00 0.00 +0.253 C ENDBRANCH 4 11 BRANCH 1 13 ATOM 13 O LIG 1 -1.302 1.200 1.686 0.00 0.00 -0.341 OA BRANCH 13 14 ATOM 14 S LIG 1 0.151 1.877 1.353 0.00 0.00 +0.152 S ATOM 15 O LIG 1 0.204 2.127 -0.082 0.00 0.00 -0.131 OA ATOM 16 O LIG 1 0.400 2.948 2.308 0.00 0.00 -0.131 OA BRANCH 14 22 ATOM 17 C LIG 1 2.631 -1.270 0.991 0.00 0.00 -0.003 A ATOM 18 C LIG 1 3.175 -1.376 2.271 0.00 0.00 -0.022 A ATOM 19 C LIG 1 4.169 -2.446 2.574 0.00 0.00 +0.031 C ATOM 20 C LIG 1 2.788 -0.482 3.269 0.00 0.00 -0.003 A ATOM 21 C LIG 1 1.858 0.518 2.987 0.00 0.00 +0.022 A ATOM 22 C LIG 1 1.314 0.624 1.707 0.00 0.00 +0.145 A ATOM 23 C LIG 1 1.701 -0.270 0.709 0.00 0.00 +0.022 A ENDBRANCH 14 22 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 3290 REMARK Name = DCSD003639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.139 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.003 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.037 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.139 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.037 A ENDROOT BRANCH 5 11 ATOM 11 O LIG 1 -0.089 0.260 -0.010 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 -1.427 0.507 0.419 0.00 0.00 +0.253 C ENDBRANCH 5 11 BRANCH 8 13 ATOM 13 O LIG 1 3.461 -6.605 -0.173 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 4.798 -6.852 -0.604 0.00 0.00 +0.253 C ENDBRANCH 8 13 TORSDOF 2 ENDMDL MODEL 3291 REMARK Name = DCSD003640 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.082 A ATOM 4 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.234 NA ATOM 5 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.138 A ATOM 6 CL LIG 1 -6.374 2.794 -1.474 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.022 A ATOM 8 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.038 A ATOM 9 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.038 A ATOM 11 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.031 A ENDROOT BRANCH 9 12 ATOM 12 O LIG 1 1.478 2.155 -0.286 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 2.141 0.943 0.073 0.00 0.00 +0.253 C ENDBRANCH 9 12 TORSDOF 1 ENDMDL MODEL 3292 REMARK Name = DCSD003641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.315 0.089 2.628 0.00 0.00 -0.142 N ATOM 2 H LIG 1 -0.280 0.037 3.652 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.435 0.723 2.095 0.00 0.00 +0.425 C ATOM 4 O LIG 1 -1.689 0.902 0.910 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.037 A ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.140 A ATOM 8 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.080 A ATOM 10 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.017 A BRANCH 7 11 ATOM 11 O LIG 1 3.889 -2.232 2.705 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 4.961 -2.799 1.954 0.00 0.00 +0.253 C ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 O LIG 1 -2.248 1.139 3.115 0.00 0.00 -0.429 OA BRANCH 13 14 ATOM 14 C LIG 1 -3.450 1.815 2.725 0.00 0.00 +0.256 C BRANCH 14 15 ATOM 15 C LIG 1 -4.266 2.226 3.950 0.00 0.00 +0.238 C ATOM 16 CL LIG 1 -4.733 0.787 4.905 0.00 0.00 -0.079 Cl ATOM 17 CL LIG 1 -3.325 3.337 4.988 0.00 0.00 -0.079 Cl ATOM 18 CL LIG 1 -5.754 3.064 3.414 0.00 0.00 -0.079 Cl ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 3293 REMARK Name = DCSD003642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.021 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.031 -2.222 -0.085 0.00 0.00 +0.124 A ATOM 8 N LIG 1 5.245 -2.253 0.473 0.00 0.00 -0.076 NA ATOM 9 O LIG 1 6.054 -2.885 -0.463 0.00 0.00 -0.342 OA ATOM 10 C LIG 1 5.310 -3.214 -1.550 0.00 0.00 +0.235 A ATOM 11 CL LIG 1 5.953 -4.013 -2.929 0.00 0.00 -0.040 Cl ATOM 12 C LIG 1 4.014 -2.813 -1.359 0.00 0.00 +0.075 A ENDBRANCH 2 7 BRANCH 5 13 ATOM 13 O LIG 1 -0.288 0.075 2.613 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.313 0.666 1.814 0.00 0.00 +0.253 C ENDBRANCH 5 13 TORSDOF 2 ENDMDL MODEL 3294 REMARK Name = DCSD003643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.082 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.233 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.149 A ATOM 7 CL LIG 1 -6.374 2.738 -1.462 0.00 0.00 -0.060 Cl ATOM 8 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.086 A ATOM 9 CL LIG 1 -4.975 5.648 -1.929 0.00 0.00 -0.080 Cl ATOM 10 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 11 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 3295 REMARK Name = DCSD003644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.604 0.361 2.375 0.00 0.00 +0.002 C ATOM 2 C LIG 1 1.611 -0.348 1.604 0.00 0.00 +0.000 C ATOM 3 C LIG 1 1.326 -0.866 0.397 0.00 0.00 +0.001 C ATOM 4 C LIG 1 -0.060 -0.764 -0.153 0.00 0.00 +0.017 C ATOM 5 C LIG 1 -0.695 0.509 0.395 0.00 0.00 +0.081 C ATOM 6 N LIG 1 -1.291 1.268 -0.473 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 -0.985 0.696 -1.679 0.00 0.00 +0.096 C ATOM 8 C LIG 1 -0.240 -0.412 -1.592 0.00 0.00 +0.018 C ATOM 9 C LIG 1 -0.536 0.813 1.831 0.00 0.00 +0.019 C ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 0.267 -1.256 -2.704 0.00 0.00 +0.121 C BRANCH 10 11 ATOM 11 N LIG 1 -0.265 -2.581 -2.532 0.00 0.00 -0.283 N ATOM 12 C LIG 1 0.580 -3.710 -2.112 0.00 0.00 +0.207 C ATOM 13 N LIG 1 -0.424 -4.753 -1.923 0.00 0.00 -0.213 N ATOM 14 H LIG 1 -0.253 -5.678 -1.554 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -1.682 -4.257 -2.156 0.00 0.00 +0.098 C ATOM 16 C LIG 1 -1.593 -2.967 -2.512 0.00 0.00 +0.081 C ENDBRANCH 10 11 ENDBRANCH 8 10 TORSDOF 2 ENDMDL MODEL 3296 REMARK Name = DCSD003645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.101 4.129 0.00 0.00 +0.086 C ATOM 2 C LIG 1 3.066 -1.084 3.804 0.00 0.00 +0.093 C ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 -0.558 2.226 5.392 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -0.413 1.119 6.229 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.347 0.026 5.813 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.963 0.039 4.562 0.00 0.00 +0.007 A ATOM 7 C LIG 1 0.818 1.146 3.725 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.058 2.239 4.141 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 1.013 -2.457 4.076 0.00 0.00 +0.388 C ATOM 10 O LIG 1 1.483 -3.378 4.806 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 0.017 -2.495 3.296 0.00 0.00 -0.240 OA ENDBRANCH 1 9 BRANCH 2 12 ATOM 12 C LIG 1 3.848 -2.325 3.354 0.00 0.00 +0.388 C ATOM 13 O LIG 1 4.855 -2.635 4.050 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 3.397 -2.870 2.305 0.00 0.00 -0.240 OA ENDBRANCH 2 12 TORSDOF 3 ENDMDL MODEL 3297 REMARK Name = DCSD003646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.631 -8.084 0.113 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -0.755 -7.012 0.352 0.00 0.00 +0.001 A ATOM 3 C LIG 1 0.338 -7.194 1.232 0.00 0.00 +0.003 A ATOM 4 C LIG 1 0.523 -8.443 1.848 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.357 -9.497 1.600 0.00 0.00 +0.139 A ATOM 6 C LIG 1 1.214 -6.123 1.471 0.00 0.00 +0.005 A ATOM 7 C LIG 1 1.015 -4.889 0.850 0.00 0.00 +0.085 A ATOM 8 C LIG 1 -0.060 -4.710 -0.016 0.00 0.00 +0.052 A ATOM 9 C LIG 1 -0.940 -5.764 -0.264 0.00 0.00 +0.015 A ATOM 10 C LIG 1 -1.432 -9.317 0.734 0.00 0.00 +0.037 A ENDROOT BRANCH 8 11 ATOM 11 N LIG 1 -0.274 -3.479 -0.646 0.00 0.00 -0.307 N ATOM 12 C LIG 1 -1.118 -2.500 0.049 0.00 0.00 +0.091 C ATOM 13 C LIG 1 -0.759 -1.079 -0.384 0.00 0.00 +0.033 C ATOM 14 C LIG 1 -0.754 -0.905 -1.902 0.00 0.00 +0.102 C ATOM 15 C LIG 1 0.075 -1.992 -2.582 0.00 0.00 +0.033 C ATOM 16 C LIG 1 -0.270 -3.407 -2.110 0.00 0.00 +0.091 C BRANCH 14 17 ATOM 17 C LIG 1 -2.157 -0.871 -2.433 0.00 0.00 +0.317 C ATOM 18 O LIG 1 -2.587 -1.641 -3.281 0.00 0.00 -0.250 OA BRANCH 17 19 ATOM 19 O LIG 1 -2.849 0.136 -1.828 0.00 0.00 -0.444 OA ATOM 20 C LIG 1 -4.210 0.284 -2.245 0.00 0.00 +0.256 C ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 8 11 BRANCH 7 21 ATOM 21 C LIG 1 1.972 -3.777 1.135 0.00 0.00 +0.420 C ATOM 22 F LIG 1 1.360 -2.690 1.686 0.00 0.00 -0.166 F ATOM 23 F LIG 1 2.614 -3.315 0.023 0.00 0.00 -0.166 F ATOM 24 F LIG 1 2.965 -4.123 2.005 0.00 0.00 -0.166 F ENDBRANCH 7 21 BRANCH 5 25 ATOM 25 O LIG 1 -0.164 -10.700 2.205 0.00 0.00 -0.471 OA ATOM 26 C LIG 1 -1.101 -11.735 1.907 0.00 0.00 +0.253 C ENDBRANCH 5 25 TORSDOF 5 ENDMDL MODEL 3298 REMARK Name = DCSD003647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.401 0.090 -1.005 0.00 0.00 +0.108 A ATOM 2 N LIG 1 0.220 0.411 -0.419 0.00 0.00 -0.218 N ATOM 3 N LIG 1 -0.661 1.507 -0.547 0.00 0.00 -0.126 N ATOM 4 H LIG 1 -0.492 2.284 -1.173 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -1.737 1.317 0.304 0.00 0.00 +0.250 A ATOM 6 C LIG 1 -1.544 0.095 0.981 0.00 0.00 +0.113 A ATOM 7 BR LIG 1 -2.661 -0.694 2.257 0.00 0.00 -0.042 Br ATOM 8 C LIG 1 -0.290 -0.452 0.494 0.00 0.00 +0.123 A ATOM 9 S LIG 1 0.762 -1.840 0.698 0.00 0.00 -0.065 S ATOM 10 C LIG 1 1.849 -1.127 -0.505 0.00 0.00 +0.058 A ENDROOT BRANCH 5 11 ATOM 11 O LIG 1 -2.709 2.215 0.367 0.00 0.00 -0.459 OA BRANCH 11 12 ATOM 12 C LIG 1 -2.614 3.387 -0.470 0.00 0.00 +0.207 C BRANCH 12 13 ATOM 13 C LIG 1 -3.833 4.256 -0.241 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -4.339 5.117 -1.361 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -5.120 3.910 -0.930 0.00 0.00 +0.004 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 3299 REMARK Name = DCSD003648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.231 0.400 0.170 0.00 0.00 +0.084 A ATOM 2 C LIG 1 -3.213 0.336 -1.204 0.00 0.00 +0.127 A ATOM 3 O LIG 1 -4.256 1.032 -1.728 0.00 0.00 -0.462 OA ATOM 4 C LIG 1 -4.947 1.547 -0.677 0.00 0.00 +0.119 A ATOM 5 C LIG 1 -6.134 2.347 -1.014 0.00 0.00 +0.072 C ATOM 6 C LIG 1 -2.322 -0.315 -2.176 0.00 0.00 +0.073 C ATOM 7 C LIG 1 -4.357 1.186 0.512 0.00 0.00 +0.020 A ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -0.931 0.155 0.904 0.00 0.00 -0.199 N ATOM 9 H LIG 1 -0.675 0.813 0.180 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -2.242 -0.249 1.069 0.00 0.00 +0.268 C ATOM 11 O LIG 1 -2.626 -1.096 1.871 0.00 0.00 -0.268 OA BRANCH 8 12 ATOM 12 C LIG 1 0.155 -0.405 1.690 0.00 0.00 +0.118 C ATOM 13 C LIG 1 1.416 -0.523 0.822 0.00 0.00 +0.028 C BRANCH 12 18 ATOM 14 C LIG 1 0.382 0.440 5.369 0.00 0.00 +0.006 A ATOM 15 C LIG 1 0.802 1.769 5.321 0.00 0.00 +0.076 A ATOM 16 C LIG 1 1.012 2.390 4.090 0.00 0.00 +0.006 A ATOM 17 C LIG 1 0.800 1.682 2.907 0.00 0.00 -0.002 A ATOM 18 C LIG 1 0.380 0.353 2.955 0.00 0.00 -0.003 A ATOM 19 C LIG 1 0.170 -0.268 4.186 0.00 0.00 -0.002 A BRANCH 15 20 ATOM 20 C LIG 1 1.024 2.509 6.554 0.00 0.00 +0.341 C ATOM 21 O LIG 1 0.864 2.041 7.689 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 O LIG 1 1.433 3.790 6.306 0.00 0.00 -0.441 OA ATOM 23 C LIG 1 1.685 4.621 7.444 0.00 0.00 +0.256 C ENDBRANCH 20 22 ENDBRANCH 15 20 ENDBRANCH 12 18 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 7 24 ATOM 24 C LIG 1 -4.812 1.549 1.868 0.00 0.00 +0.056 C BRANCH 24 25 ATOM 25 C LIG 1 -3.975 2.623 2.548 0.00 0.00 -0.018 A ATOM 26 C LIG 1 -3.777 3.853 1.920 0.00 0.00 -0.004 A ATOM 27 C LIG 1 -3.010 4.838 2.542 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -2.442 4.594 3.792 0.00 0.00 +0.071 A ATOM 29 C LIG 1 -2.641 3.364 4.420 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -3.407 2.379 3.798 0.00 0.00 -0.004 A BRANCH 28 31 ATOM 31 C LIG 1 -1.624 5.647 4.459 0.00 0.00 +0.419 C ATOM 32 F LIG 1 -2.329 6.793 4.688 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -0.529 6.028 3.736 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -1.133 5.270 5.677 0.00 0.00 -0.166 F ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 8 ENDMDL MODEL 3300 REMARK Name = DCSD003649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.443 1.925 1.928 0.00 0.00 +0.171 A ATOM 2 C LIG 1 -3.115 1.812 3.145 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -4.273 2.555 3.374 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -4.758 3.412 2.386 0.00 0.00 +0.155 A ATOM 5 C LIG 1 -4.086 3.526 1.169 0.00 0.00 +0.126 A ATOM 6 C LIG 1 -2.929 2.782 0.940 0.00 0.00 +0.061 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.611 0.898 4.213 0.00 0.00 +0.025 C ATOM 8 C LIG 1 -2.220 1.655 5.496 0.00 0.00 +0.005 C ATOM 9 C LIG 1 -3.613 -0.221 4.550 0.00 0.00 +0.005 C ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 -4.567 4.388 0.160 0.00 0.00 -0.125 N ATOM 11 H LIG 1 -5.369 4.954 0.346 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -4.043 4.487 -0.685 0.00 0.00 +0.000 HD ENDBRANCH 5 10 BRANCH 4 13 ATOM 13 O LIG 1 -5.890 4.131 2.630 0.00 0.00 -0.470 OA ATOM 14 C LIG 1 -7.131 3.527 2.270 0.00 0.00 +0.253 C ENDBRANCH 4 13 BRANCH 1 15 ATOM 15 O LIG 1 -1.302 1.200 1.686 0.00 0.00 -0.341 OA BRANCH 15 16 ATOM 16 S LIG 1 0.150 1.877 1.348 0.00 0.00 +0.152 S ATOM 17 O LIG 1 0.200 2.122 -0.088 0.00 0.00 -0.131 OA ATOM 18 O LIG 1 0.400 2.951 2.299 0.00 0.00 -0.131 OA BRANCH 16 24 ATOM 19 C LIG 1 2.632 -1.270 0.991 0.00 0.00 -0.003 A ATOM 20 C LIG 1 3.178 -1.372 2.270 0.00 0.00 -0.022 A ATOM 21 C LIG 1 4.173 -2.440 2.574 0.00 0.00 +0.031 C ATOM 22 C LIG 1 2.792 -0.475 3.266 0.00 0.00 -0.003 A ATOM 23 C LIG 1 1.861 0.524 2.983 0.00 0.00 +0.022 A ATOM 24 C LIG 1 1.315 0.626 1.703 0.00 0.00 +0.145 A ATOM 25 C LIG 1 1.700 -0.271 0.707 0.00 0.00 +0.022 A ENDBRANCH 16 24 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 6 ENDMDL MODEL 3301 REMARK Name = DCSD003650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.083 A ATOM 3 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.234 NA ATOM 4 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.139 A ATOM 5 CL LIG 1 -6.374 2.793 -1.474 0.00 0.00 -0.061 Cl ATOM 6 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.042 A ATOM 7 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.062 A ATOM 8 CL LIG 1 -2.002 5.883 -1.585 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.031 A ATOM 10 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.039 A ATOM 11 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.139 A ATOM 12 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.038 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 1.479 2.153 -0.286 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 2.140 0.941 0.074 0.00 0.00 +0.253 C ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 3302 REMARK Name = DCSD003651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.849 -4.815 3.952 0.00 0.00 -0.000 C ATOM 2 C LIG 1 -1.989 -3.536 3.818 0.00 0.00 -0.000 C ATOM 3 C LIG 1 -1.752 -3.184 2.384 0.00 0.00 -0.003 C ATOM 4 C LIG 1 -0.696 -3.089 1.320 0.00 0.00 +0.026 C ATOM 5 C LIG 1 0.792 -3.094 2.096 0.00 0.00 +0.086 C ATOM 6 C LIG 1 0.557 -3.608 3.465 0.00 0.00 +0.010 C ATOM 7 C LIG 1 1.220 -1.699 2.099 0.00 0.00 +0.010 C ATOM 8 C LIG 1 0.618 -0.575 1.643 0.00 0.00 -0.003 C ATOM 9 C LIG 1 -0.666 -0.411 0.954 0.00 0.00 +0.015 C ATOM 10 C LIG 1 -0.680 0.750 -0.087 0.00 0.00 +0.028 C ATOM 11 C LIG 1 0.131 0.391 -1.368 0.00 0.00 -0.047 C ATOM 12 C LIG 1 0.822 1.464 -2.219 0.00 0.00 +0.052 C ATOM 13 C LIG 1 1.597 2.642 -1.417 0.00 0.00 +0.023 C ATOM 14 C LIG 1 1.719 3.993 -2.237 0.00 0.00 +0.053 C ATOM 15 C LIG 1 0.366 4.450 -2.902 0.00 0.00 +0.181 C ATOM 16 O LIG 1 0.075 5.629 -3.097 0.00 0.00 -0.291 OA ATOM 17 C LIG 1 -0.555 3.367 -3.372 0.00 0.00 +0.099 C ATOM 18 C LIG 1 2.757 3.797 -3.400 0.00 0.00 +0.007 C ATOM 19 C LIG 1 2.246 5.138 -1.303 0.00 0.00 +0.007 C ATOM 20 C LIG 1 0.842 2.795 -0.159 0.00 0.00 -0.003 C ATOM 21 C LIG 1 -0.177 2.190 -3.002 0.00 0.00 -0.014 C ATOM 22 C LIG 1 0.172 -0.887 -1.584 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -0.223 -2.123 -0.982 0.00 0.00 +0.168 C ATOM 24 O LIG 1 -0.009 -3.194 -1.524 0.00 0.00 -0.292 OA ATOM 25 C LIG 1 -0.099 1.997 0.405 0.00 0.00 -0.001 C ATOM 26 C LIG 1 -0.981 -1.879 0.344 0.00 0.00 +0.069 C ATOM 27 C LIG 1 -0.580 -3.774 4.217 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -2.616 -2.354 4.594 0.00 0.00 -0.000 C ENDROOT BRANCH 5 29 ATOM 29 C LIG 1 1.760 -3.961 1.361 0.00 0.00 +0.316 C ATOM 30 O LIG 1 2.782 -3.541 0.832 0.00 0.00 -0.250 OA BRANCH 29 31 ATOM 31 O LIG 1 1.317 -5.253 1.386 0.00 0.00 -0.444 OA ATOM 32 C LIG 1 2.120 -6.199 0.733 0.00 0.00 +0.256 C ENDBRANCH 29 31 ENDBRANCH 5 29 BRANCH 17 33 ATOM 33 C LIG 1 -1.800 3.580 -3.999 0.00 0.00 +0.103 C ATOM 34 N LIG 1 -2.824 3.755 -4.515 0.00 0.00 -0.191 NA ENDBRANCH 17 33 TORSDOF 3 ENDMDL MODEL 3303 REMARK Name = DCSD003655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.302 1.200 1.686 0.00 0.00 -0.341 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.443 1.925 1.928 0.00 0.00 +0.170 A ATOM 3 C LIG 1 -2.938 2.816 0.975 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -4.097 3.545 1.238 0.00 0.00 +0.036 A ATOM 5 C LIG 1 -4.763 3.383 2.453 0.00 0.00 +0.139 A ATOM 6 C LIG 1 -4.269 2.491 3.405 0.00 0.00 +0.040 A ATOM 7 C LIG 1 -3.109 1.762 3.143 0.00 0.00 +0.043 A BRANCH 3 8 ATOM 8 C LIG 1 -2.238 3.002 -0.330 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -3.114 2.595 -1.530 0.00 0.00 +0.005 C ATOM 10 C LIG 1 -1.725 4.442 -0.522 0.00 0.00 +0.005 C ENDBRANCH 3 8 BRANCH 5 11 ATOM 11 O LIG 1 -5.895 4.093 2.710 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 -6.345 4.987 1.693 0.00 0.00 +0.253 C ENDBRANCH 5 11 ENDBRANCH 1 2 BRANCH 1 13 ATOM 13 S LIG 1 -1.251 -0.437 1.668 0.00 0.00 +0.152 S ATOM 14 O LIG 1 -1.049 -0.887 3.039 0.00 0.00 -0.131 OA ATOM 15 O LIG 1 -2.367 -0.932 0.874 0.00 0.00 -0.131 OA BRANCH 13 21 ATOM 16 C LIG 1 2.569 -1.281 0.728 0.00 0.00 -0.003 A ATOM 17 C LIG 1 2.511 -1.445 -0.656 0.00 0.00 -0.022 A ATOM 18 C LIG 1 3.748 -1.777 -1.421 0.00 0.00 +0.031 C ATOM 19 C LIG 1 1.296 -1.299 -1.325 0.00 0.00 -0.003 A ATOM 20 C LIG 1 0.139 -0.988 -0.611 0.00 0.00 +0.022 A ATOM 21 C LIG 1 0.197 -0.824 0.773 0.00 0.00 +0.145 A ATOM 22 C LIG 1 1.412 -0.970 1.442 0.00 0.00 +0.022 A ENDBRANCH 13 21 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 3304 REMARK Name = DCSD003682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.290 1.790 -0.590 0.00 0.00 +0.043 C ATOM 2 C LIG 1 -1.058 2.547 -0.600 0.00 0.00 +0.061 C ATOM 3 CL LIG 1 -1.084 4.125 -1.299 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 0.069 2.054 -0.060 0.00 0.00 +0.031 C ATOM 5 C LIG 1 0.100 0.705 0.602 0.00 0.00 +0.086 C ATOM 6 N LIG 1 1.381 0.003 0.470 0.00 0.00 -0.285 N ATOM 7 C LIG 1 1.388 -1.402 0.334 0.00 0.00 +0.177 A ATOM 8 N LIG 1 2.672 -1.923 0.392 0.00 0.00 -0.223 NA ATOM 9 C LIG 1 3.429 -0.888 0.536 0.00 0.00 +0.120 A ATOM 10 C LIG 1 0.250 -2.087 0.152 0.00 0.00 +0.173 C ATOM 11 CL LIG 1 0.271 -3.814 0.003 0.00 0.00 -0.058 Cl ATOM 12 N LIG 1 -0.973 -1.492 -0.032 0.00 0.00 -0.227 NA ATOM 13 C LIG 1 2.610 0.343 0.603 0.00 0.00 +0.102 A ATOM 14 C LIG 1 -1.041 -0.196 0.089 0.00 0.00 +0.126 C ATOM 15 C LIG 1 -2.306 0.493 -0.270 0.00 0.00 +0.160 C ATOM 16 F LIG 1 -3.419 -0.259 -0.329 0.00 0.00 -0.203 F ENDROOT TORSDOF 0 ENDMDL MODEL 3305 REMARK Name = DCSD003683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.201 2.744 -1.365 0.00 0.00 +0.012 A ATOM 2 C LIG 1 1.756 4.064 -1.434 0.00 0.00 +0.059 A ATOM 3 CL LIG 1 2.543 5.181 -2.481 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 0.681 4.481 -0.652 0.00 0.00 +0.026 A ATOM 5 C LIG 1 0.046 3.581 0.206 0.00 0.00 +0.101 A ATOM 6 CL LIG 1 -1.276 4.160 1.160 0.00 0.00 -0.078 Cl ATOM 7 C LIG 1 0.474 2.251 0.285 0.00 0.00 +0.200 A ATOM 8 N LIG 1 -0.191 1.383 1.190 0.00 0.00 -0.038 NA ATOM 9 C LIG 1 -0.030 0.093 1.098 0.00 0.00 +0.340 C ATOM 10 C LIG 1 0.857 -0.404 0.013 0.00 0.00 +0.172 C ATOM 11 N LIG 1 0.639 -1.441 -0.725 0.00 0.00 -0.144 NA ATOM 12 N LIG 1 1.621 -1.409 -1.771 0.00 0.00 -0.150 NA ATOM 13 C LIG 1 2.357 -0.356 -1.601 0.00 0.00 +0.106 C ATOM 14 C LIG 1 2.024 0.417 -0.377 0.00 0.00 +0.118 C ATOM 15 C LIG 1 1.560 1.831 -0.521 0.00 0.00 +0.034 A ENDROOT BRANCH 9 16 ATOM 16 N LIG 1 -0.593 -0.807 1.882 0.00 0.00 -0.186 N ATOM 17 C LIG 1 0.143 -1.976 2.365 0.00 0.00 +0.221 C ATOM 18 C LIG 1 -0.755 -3.212 2.329 0.00 0.00 +0.140 C ATOM 19 N LIG 1 -2.012 -2.991 3.050 0.00 0.00 -0.209 NA ATOM 20 H LIG 1 -1.800 -2.782 4.026 0.00 0.00 +0.000 HD ATOM 21 C LIG 1 -2.731 -1.854 2.469 0.00 0.00 +0.140 C ATOM 22 C LIG 1 -1.895 -0.575 2.508 0.00 0.00 +0.221 C ENDBRANCH 9 16 TORSDOF 1 ENDMDL MODEL 3306 REMARK Name = DCSD003684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.541 -0.844 2.368 0.00 0.00 +0.197 C ATOM 2 N LIG 1 -1.213 -1.899 1.388 0.00 0.00 -0.103 NA ATOM 3 H LIG 1 -0.417 -2.442 1.726 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 -0.750 -1.199 0.279 0.00 0.00 -0.169 N ATOM 5 C LIG 1 -0.942 0.233 0.412 0.00 0.00 +0.193 C ATOM 6 C LIG 1 0.099 1.012 -0.334 0.00 0.00 +0.029 A ATOM 7 C LIG 1 0.808 0.372 -1.363 0.00 0.00 +0.075 A ATOM 8 N LIG 1 0.636 -1.009 -1.590 0.00 0.00 -0.161 N ATOM 9 H LIG 1 1.068 -1.416 -2.415 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 1.703 1.088 -2.161 0.00 0.00 +0.028 A ATOM 11 C LIG 1 1.901 2.449 -1.929 0.00 0.00 +0.059 A ATOM 12 CL LIG 1 3.009 3.334 -2.905 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 1.200 3.094 -0.911 0.00 0.00 +0.011 A ATOM 14 C LIG 1 0.295 2.383 -0.122 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -0.092 -1.848 -0.749 0.00 0.00 +0.343 C ATOM 16 O LIG 1 -0.089 -3.071 -0.903 0.00 0.00 -0.249 OA ATOM 17 N LIG 1 -0.967 0.418 1.861 0.00 0.00 -0.173 NA ATOM 18 H LIG 1 0.001 0.473 2.183 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 22 ATOM 19 C LIG 1 -0.955 -1.654 6.029 0.00 0.00 +0.007 A ATOM 20 C LIG 1 0.377 -1.719 5.686 0.00 0.00 +0.035 A ATOM 21 S LIG 1 0.629 -1.405 4.022 0.00 0.00 -0.088 S ATOM 22 C LIG 1 -1.047 -1.179 3.755 0.00 0.00 +0.041 A ATOM 23 C LIG 1 -1.781 -1.341 4.910 0.00 0.00 +0.005 A ENDBRANCH 1 22 TORSDOF 1 ENDMDL MODEL 3307 REMARK Name = DCSD003685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.370 1.321 2.484 0.00 0.00 +0.051 C ATOM 2 C LIG 1 0.294 1.297 0.998 0.00 0.00 +0.103 C ATOM 3 N LIG 1 -0.446 0.385 0.429 0.00 0.00 -0.226 NA ATOM 4 C LIG 1 -0.431 0.254 -0.954 0.00 0.00 +0.170 C ATOM 5 C LIG 1 0.438 0.988 -1.676 0.00 0.00 +0.220 A ATOM 6 N LIG 1 1.258 1.946 -1.128 0.00 0.00 -0.187 N ATOM 7 N LIG 1 1.939 2.516 -2.104 0.00 0.00 -0.038 NA ATOM 8 N LIG 1 1.558 1.811 -3.294 0.00 0.00 -0.022 NA ATOM 9 N LIG 1 0.669 0.952 -3.020 0.00 0.00 -0.105 NA ATOM 10 C LIG 1 1.089 2.379 0.248 0.00 0.00 +0.104 C ATOM 11 C LIG 1 2.377 2.686 0.952 0.00 0.00 +0.030 C ATOM 12 C LIG 1 2.531 2.462 2.269 0.00 0.00 +0.064 C ATOM 13 BR LIG 1 4.114 2.901 3.158 0.00 0.00 -0.047 Br ATOM 14 C LIG 1 1.450 1.885 3.041 0.00 0.00 +0.148 C ATOM 15 F LIG 1 1.562 1.874 4.387 0.00 0.00 -0.204 F ENDROOT BRANCH 4 16 ATOM 16 N LIG 1 -1.216 -0.621 -1.565 0.00 0.00 -0.288 N ATOM 17 C LIG 1 -2.163 -0.203 -2.614 0.00 0.00 +0.110 C ATOM 18 C LIG 1 -3.545 -0.753 -2.273 0.00 0.00 +0.094 C ATOM 19 N LIG 1 -3.494 -2.208 -2.058 0.00 0.00 -0.269 NA ATOM 20 C LIG 1 -4.834 -2.731 -1.795 0.00 0.00 +0.090 C ATOM 21 C LIG 1 -2.586 -2.540 -0.949 0.00 0.00 +0.094 C ATOM 22 C LIG 1 -1.168 -2.057 -1.239 0.00 0.00 +0.110 C ENDBRANCH 4 16 TORSDOF 1 ENDMDL MODEL 3308 REMARK Name = DCSD003686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.704 -0.548 1.312 0.00 0.00 +0.187 A ATOM 2 N LIG 1 2.161 -1.635 0.635 0.00 0.00 -0.143 NA ATOM 3 N LIG 1 1.165 -0.998 0.033 0.00 0.00 -0.160 N ATOM 4 C LIG 1 0.143 -1.665 -0.906 0.00 0.00 +0.371 A ATOM 5 O LIG 1 0.264 -2.863 -1.108 0.00 0.00 -0.242 OA ATOM 6 N LIG 1 -0.798 -0.798 -1.409 0.00 0.00 -0.191 NA ATOM 7 C LIG 1 -0.786 0.467 -1.092 0.00 0.00 +0.090 A ATOM 8 C LIG 1 0.199 1.158 -0.176 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.079 2.573 0.077 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -0.901 3.288 -0.493 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -1.864 2.668 -1.374 0.00 0.00 +0.059 A ATOM 12 CL LIG 1 -3.087 3.683 -2.055 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -1.837 1.361 -1.671 0.00 0.00 +0.031 A ATOM 14 C LIG 1 1.130 0.347 0.334 0.00 0.00 +0.171 A ATOM 15 N LIG 1 2.155 0.625 1.181 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 16 ATOM 16 C LIG 1 3.905 -0.793 2.166 0.00 0.00 +0.241 C BRANCH 16 17 ATOM 17 S LIG 1 3.328 -1.139 3.789 0.00 0.00 +0.081 S ATOM 18 O LIG 1 2.646 0.041 4.303 0.00 0.00 -0.152 OA ATOM 19 O LIG 1 2.627 -2.416 3.747 0.00 0.00 -0.152 OA BRANCH 17 20 ATOM 20 N LIG 1 4.815 -1.389 4.619 0.00 0.00 -0.100 N ATOM 21 H LIG 1 5.391 -2.159 4.254 0.00 0.00 +0.000 HD BRANCH 20 24 ATOM 22 C LIG 1 7.501 1.200 4.695 0.00 0.00 +0.001 A ATOM 23 C LIG 1 6.764 0.073 4.332 0.00 0.00 +0.018 A ATOM 24 C LIG 1 5.574 -0.227 4.995 0.00 0.00 +0.090 A ATOM 25 C LIG 1 5.121 0.602 6.022 0.00 0.00 +0.014 A ATOM 26 C LIG 1 5.857 1.729 6.385 0.00 0.00 -0.021 A ATOM 27 C LIG 1 5.373 2.615 7.483 0.00 0.00 +0.031 C ATOM 28 C LIG 1 7.047 2.028 5.722 0.00 0.00 -0.004 A ENDBRANCH 20 24 ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 4 ENDMDL MODEL 3309 REMARK Name = DCSD003687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.540 -1.125 -0.964 0.00 0.00 +0.038 C ATOM 2 C LIG 1 -4.779 -0.313 0.214 0.00 0.00 +0.038 C ATOM 3 BR LIG 1 -6.520 -0.263 0.890 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 -3.779 0.391 0.776 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -2.391 0.391 0.203 0.00 0.00 +0.106 C ATOM 6 N LIG 1 -1.337 0.489 1.197 0.00 0.00 -0.187 N ATOM 7 N LIG 1 -1.199 1.356 2.184 0.00 0.00 -0.038 NA ATOM 8 N LIG 1 0.134 1.161 2.675 0.00 0.00 -0.022 NA ATOM 9 N LIG 1 0.733 0.299 1.968 0.00 0.00 -0.105 NA ATOM 10 C LIG 1 -0.138 -0.161 1.024 0.00 0.00 +0.220 A ATOM 11 C LIG 1 0.076 -1.077 0.058 0.00 0.00 +0.170 C ATOM 12 N LIG 1 -0.984 -1.477 -0.746 0.00 0.00 -0.224 NA ATOM 13 C LIG 1 -2.134 -0.871 -0.639 0.00 0.00 +0.128 C ATOM 14 C LIG 1 -3.303 -1.404 -1.381 0.00 0.00 +0.160 C ATOM 15 F LIG 1 -3.050 -2.223 -2.418 0.00 0.00 -0.203 F ENDROOT BRANCH 11 16 ATOM 16 N LIG 1 1.310 -1.641 -0.074 0.00 0.00 -0.287 N ATOM 17 C LIG 1 1.513 -3.092 -0.072 0.00 0.00 +0.114 C ATOM 18 C LIG 1 2.617 -3.460 0.917 0.00 0.00 +0.118 C ATOM 19 N LIG 1 3.823 -2.662 0.671 0.00 0.00 -0.242 N ATOM 20 C LIG 1 3.612 -1.214 0.639 0.00 0.00 +0.118 C ATOM 21 C LIG 1 5.107 -3.197 0.548 0.00 0.00 +0.405 C ATOM 22 O LIG 1 6.128 -2.524 0.408 0.00 0.00 -0.226 OA ATOM 23 C LIG 1 2.510 -0.847 -0.351 0.00 0.00 +0.114 C BRANCH 21 24 ATOM 24 O LIG 1 5.116 -4.565 0.600 0.00 0.00 -0.442 OA BRANCH 24 25 ATOM 25 C LIG 1 6.398 -5.193 0.482 0.00 0.00 +0.138 C ATOM 26 C LIG 1 7.001 -4.818 -0.871 0.00 0.00 +0.044 C ATOM 27 C LIG 1 6.181 -6.702 0.573 0.00 0.00 +0.044 C ATOM 28 C LIG 1 7.285 -4.707 1.627 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 11 16 TORSDOF 3 ENDMDL MODEL 3310 REMARK Name = DCSD003688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.098 A ATOM 2 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.122 A ATOM 3 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.067 S ATOM 4 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.099 A ATOM 5 CL LIG 1 -1.911 -2.393 -0.325 0.00 0.00 -0.074 Cl ATOM 6 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.090 A ATOM 7 CL LIG 1 0.298 0.092 0.554 0.00 0.00 -0.080 Cl ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 0.579 1.914 -2.029 0.00 0.00 -0.178 N ATOM 9 H LIG 1 1.081 2.098 -1.146 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 0.841 2.841 -3.056 0.00 0.00 +0.246 C ATOM 11 O LIG 1 0.369 2.843 -4.188 0.00 0.00 -0.273 OA ATOM 12 C LIG 1 1.813 3.909 -2.622 0.00 0.00 +0.097 C ENDBRANCH 1 8 BRANCH 2 13 ATOM 13 C LIG 1 -1.042 1.084 -4.455 0.00 0.00 +0.349 C ATOM 14 O LIG 1 -0.296 0.827 -5.428 0.00 0.00 -0.244 OA BRANCH 13 15 ATOM 15 O LIG 1 -2.035 2.035 -4.527 0.00 0.00 -0.441 OA ATOM 16 C LIG 1 -2.200 2.737 -5.764 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 2 13 TORSDOF 3 ENDMDL MODEL 3311 REMARK Name = DCSD003689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.174 1.826 0.221 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -0.422 0.602 0.068 0.00 0.00 +0.037 A ATOM 3 C LIG 1 -1.134 -0.671 -0.330 0.00 0.00 +0.087 A ATOM 4 N LIG 1 -0.589 -1.841 -0.504 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 0.770 -1.967 -0.315 0.00 0.00 +0.298 C ATOM 6 O LIG 1 1.402 -3.009 -0.446 0.00 0.00 -0.264 OA ATOM 7 C LIG 1 1.552 -0.779 0.074 0.00 0.00 +0.158 C ATOM 8 N LIG 1 2.825 -0.680 0.298 0.00 0.00 -0.223 NA ATOM 9 C LIG 1 2.952 0.668 0.619 0.00 0.00 +0.165 C ATOM 10 N LIG 1 1.864 1.394 0.608 0.00 0.00 -0.227 NA ATOM 11 C LIG 1 -2.609 -0.532 -0.534 0.00 0.00 +0.031 A ATOM 12 C LIG 1 -3.215 0.653 -0.368 0.00 0.00 +0.059 A ATOM 13 CL LIG 1 -4.922 0.791 -0.610 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 0.893 0.497 0.254 0.00 0.00 +0.106 C ATOM 15 C LIG 1 -2.498 1.848 0.013 0.00 0.00 +0.011 A ENDROOT BRANCH 9 16 ATOM 16 C LIG 1 4.303 1.200 0.951 0.00 0.00 +0.237 C BRANCH 16 17 ATOM 17 S LIG 1 5.059 1.692 -0.558 0.00 0.00 +0.081 S ATOM 18 O LIG 1 4.316 2.820 -1.099 0.00 0.00 -0.154 OA ATOM 19 O LIG 1 5.293 0.504 -1.365 0.00 0.00 -0.154 OA BRANCH 17 20 ATOM 20 N LIG 1 6.558 2.257 0.029 0.00 0.00 +0.035 NA ATOM 21 H LIG 1 6.728 3.270 0.007 0.00 0.00 +0.000 HD ATOM 22 H LIG 1 7.393 1.694 -0.174 0.00 0.00 +0.000 HD ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 9 16 TORSDOF 3 ENDMDL MODEL 3312 REMARK Name = DCSD003690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.266 1.934 -0.060 0.00 0.00 +0.015 A ATOM 2 C LIG 1 0.368 0.859 -0.119 0.00 0.00 +0.081 A ATOM 3 N LIG 1 -0.905 1.036 -0.654 0.00 0.00 -0.218 N ATOM 4 H LIG 1 -1.135 1.915 -1.102 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -1.686 -0.146 -0.967 0.00 0.00 +0.206 C ATOM 6 CL LIG 1 -3.376 0.390 -1.134 0.00 0.00 -0.088 Cl ATOM 7 C LIG 1 -1.537 -1.190 0.142 0.00 0.00 +0.206 C ATOM 8 CL LIG 1 -2.290 -2.737 -0.314 0.00 0.00 -0.088 Cl ATOM 9 N LIG 1 -0.134 -1.468 0.386 0.00 0.00 -0.218 N ATOM 10 H LIG 1 0.128 -2.333 0.843 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 0.754 -0.394 0.405 0.00 0.00 +0.084 A ATOM 12 C LIG 1 2.051 -0.559 0.909 0.00 0.00 +0.047 A ATOM 13 C LIG 1 2.942 0.514 0.941 0.00 0.00 +0.138 A ATOM 14 F LIG 1 4.173 0.337 1.439 0.00 0.00 -0.204 F ATOM 15 C LIG 1 2.547 1.761 0.464 0.00 0.00 +0.007 A ATOM 16 C LIG 1 3.493 2.913 0.508 0.00 0.00 +0.033 C ENDROOT TORSDOF 0 ENDMDL MODEL 3313 REMARK Name = DCSD003691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.330 4.173 0.051 0.00 0.00 +0.070 C ATOM 2 C LIG 1 1.696 3.337 0.891 0.00 0.00 +0.031 C ATOM 3 C LIG 1 1.402 1.914 0.511 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.166 1.392 1.084 0.00 0.00 -0.207 N ATOM 5 N LIG 1 -0.214 1.459 2.362 0.00 0.00 -0.141 NA ATOM 6 C LIG 1 -1.308 0.610 2.297 0.00 0.00 +0.221 A ATOM 7 N LIG 1 -1.592 0.027 1.173 0.00 0.00 -0.201 NA ATOM 8 C LIG 1 -0.628 0.524 0.352 0.00 0.00 +0.197 A ATOM 9 C LIG 1 -0.431 0.254 -0.954 0.00 0.00 +0.168 C ATOM 10 N LIG 1 0.550 0.941 -1.653 0.00 0.00 -0.226 NA ATOM 11 C LIG 1 1.344 1.756 -1.016 0.00 0.00 +0.101 C ATOM 12 C LIG 1 2.293 2.584 -1.812 0.00 0.00 +0.021 C ATOM 13 C LIG 1 2.737 3.723 -1.265 0.00 0.00 +0.012 C ENDROOT BRANCH 9 14 ATOM 14 N LIG 1 -1.216 -0.621 -1.565 0.00 0.00 -0.288 N ATOM 15 C LIG 1 -1.317 -2.017 -1.105 0.00 0.00 +0.110 C ATOM 16 C LIG 1 -1.087 -2.943 -2.296 0.00 0.00 +0.094 C ATOM 17 N LIG 1 -1.996 -2.611 -3.404 0.00 0.00 -0.269 NA ATOM 18 C LIG 1 -1.808 -3.545 -4.514 0.00 0.00 +0.090 C ATOM 19 C LIG 1 -1.784 -1.227 -3.857 0.00 0.00 +0.094 C ATOM 20 C LIG 1 -2.039 -0.236 -2.725 0.00 0.00 +0.110 C ENDBRANCH 9 14 BRANCH 1 21 ATOM 21 C LIG 1 2.643 5.501 0.452 0.00 0.00 +0.101 C ATOM 22 N LIG 1 2.898 6.584 0.779 0.00 0.00 -0.191 NA ENDBRANCH 1 21 TORSDOF 2 ENDMDL MODEL 3314 REMARK Name = DCSD003692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.024 A ATOM 2 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.086 A ATOM 3 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.120 A ATOM 4 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.079 S ATOM 5 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.037 A ENDROOT BRANCH 2 6 ATOM 6 N LIG 1 0.132 0.029 0.267 0.00 0.00 -0.178 N ATOM 7 H LIG 1 -0.106 -0.686 0.974 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 1.043 1.008 0.713 0.00 0.00 +0.246 C ATOM 9 O LIG 1 1.478 1.958 0.072 0.00 0.00 -0.273 OA ATOM 10 C LIG 1 1.468 0.782 2.143 0.00 0.00 +0.097 C ENDBRANCH 2 6 BRANCH 3 11 ATOM 11 C LIG 1 -1.825 -2.180 -0.501 0.00 0.00 +0.349 C ATOM 12 O LIG 1 -2.634 -3.059 -0.878 0.00 0.00 -0.244 OA BRANCH 11 13 ATOM 13 O LIG 1 -1.293 -2.175 0.770 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 -1.692 -3.216 1.667 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 3315 REMARK Name = DCSD003693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.517 2.510 0.269 0.00 0.00 +0.001 C ATOM 2 C LIG 1 -0.366 1.641 0.088 0.00 0.00 +0.006 C ATOM 3 C LIG 1 0.990 2.286 0.323 0.00 0.00 +0.036 C ATOM 4 C LIG 1 2.076 1.501 -0.348 0.00 0.00 +0.167 A ATOM 5 N LIG 1 1.848 0.156 -0.755 0.00 0.00 -0.198 N ATOM 6 N LIG 1 3.073 -0.363 -1.222 0.00 0.00 -0.148 NA ATOM 7 C LIG 1 3.856 0.672 -1.081 0.00 0.00 +0.161 A ATOM 8 C LIG 1 5.301 0.669 -1.442 0.00 0.00 +0.076 C ATOM 9 C LIG 1 0.672 -0.459 -0.711 0.00 0.00 +0.135 C ATOM 10 N LIG 1 3.310 1.829 -0.544 0.00 0.00 -0.210 NA ATOM 11 C LIG 1 1.020 3.746 -0.053 0.00 0.00 +0.010 C ATOM 12 C LIG 1 -0.114 4.470 -0.105 0.00 0.00 +0.035 C ATOM 13 BR LIG 1 -0.107 6.295 -0.499 0.00 0.00 -0.049 Br ATOM 14 C LIG 1 -0.508 0.365 -0.312 0.00 0.00 +0.035 C ATOM 15 C LIG 1 -1.393 3.845 0.184 0.00 0.00 +0.007 C ENDROOT BRANCH 9 16 ATOM 16 N LIG 1 0.445 -1.760 -1.060 0.00 0.00 -0.290 N ATOM 17 C LIG 1 -0.666 -2.523 -0.484 0.00 0.00 +0.114 C ATOM 18 C LIG 1 -0.314 -4.003 -0.376 0.00 0.00 +0.118 C ATOM 19 N LIG 1 0.101 -4.569 -1.661 0.00 0.00 -0.242 N ATOM 20 C LIG 1 0.581 -3.628 -2.671 0.00 0.00 +0.118 C ATOM 21 C LIG 1 0.069 -5.939 -1.933 0.00 0.00 +0.405 C ATOM 22 O LIG 1 0.425 -6.443 -2.997 0.00 0.00 -0.226 OA ATOM 23 C LIG 1 1.302 -2.445 -2.034 0.00 0.00 +0.114 C BRANCH 21 24 ATOM 24 O LIG 1 -0.402 -6.670 -0.874 0.00 0.00 -0.442 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.462 -8.088 -1.065 0.00 0.00 +0.138 C ATOM 26 C LIG 1 -1.401 -8.382 -2.234 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -1.000 -8.704 0.224 0.00 0.00 +0.044 C ATOM 28 C LIG 1 0.948 -8.599 -1.357 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 9 16 TORSDOF 3 ENDMDL MODEL 3316 REMARK Name = DCSD003694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.118 4.462 -0.104 0.00 0.00 +0.007 C ATOM 2 C LIG 1 -1.402 3.848 0.189 0.00 0.00 +0.035 C ATOM 3 BR LIG 1 -2.878 4.980 0.362 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 -1.522 2.510 0.268 0.00 0.00 +0.007 C ATOM 5 C LIG 1 -0.367 1.641 0.088 0.00 0.00 +0.006 C ATOM 6 C LIG 1 0.990 2.287 0.321 0.00 0.00 +0.036 C ATOM 7 C LIG 1 2.075 1.500 -0.349 0.00 0.00 +0.167 A ATOM 8 N LIG 1 1.848 0.156 -0.755 0.00 0.00 -0.197 N ATOM 9 N LIG 1 3.073 -0.361 -1.222 0.00 0.00 -0.140 NA ATOM 10 C LIG 1 3.856 0.670 -1.079 0.00 0.00 +0.221 A ATOM 11 C LIG 1 0.672 -0.459 -0.711 0.00 0.00 +0.135 C ATOM 12 N LIG 1 3.310 1.827 -0.544 0.00 0.00 -0.203 NA ATOM 13 C LIG 1 -0.508 0.365 -0.312 0.00 0.00 +0.035 C ATOM 14 C LIG 1 1.015 3.743 -0.062 0.00 0.00 +0.004 C ENDROOT BRANCH 11 15 ATOM 15 N LIG 1 0.445 -1.760 -1.060 0.00 0.00 -0.290 N ATOM 16 C LIG 1 -0.666 -2.523 -0.484 0.00 0.00 +0.114 C ATOM 17 C LIG 1 -0.314 -4.003 -0.376 0.00 0.00 +0.118 C ATOM 18 N LIG 1 0.101 -4.569 -1.661 0.00 0.00 -0.242 N ATOM 19 C LIG 1 0.581 -3.628 -2.671 0.00 0.00 +0.118 C ATOM 20 C LIG 1 0.069 -5.939 -1.933 0.00 0.00 +0.405 C ATOM 21 O LIG 1 0.425 -6.443 -2.997 0.00 0.00 -0.226 OA ATOM 22 C LIG 1 1.302 -2.445 -2.034 0.00 0.00 +0.114 C BRANCH 20 23 ATOM 23 O LIG 1 -0.402 -6.670 -0.874 0.00 0.00 -0.442 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.462 -8.088 -1.065 0.00 0.00 +0.138 C ATOM 25 C LIG 1 -1.401 -8.382 -2.234 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -1.000 -8.704 0.224 0.00 0.00 +0.044 C ATOM 27 C LIG 1 0.948 -8.599 -1.357 0.00 0.00 +0.044 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 11 15 TORSDOF 3 ENDMDL MODEL 3317 REMARK Name = DCSD003695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.934 -0.939 -0.002 0.00 0.00 +0.005 A ATOM 2 C LIG 1 0.892 -0.227 0.575 0.00 0.00 +0.073 A ATOM 3 C LIG 1 0.999 0.196 1.899 0.00 0.00 +0.025 A ATOM 4 C LIG 1 2.132 -0.082 2.659 0.00 0.00 +0.100 A ATOM 5 N LIG 1 2.211 0.337 3.935 0.00 0.00 -0.230 NA ATOM 6 C LIG 1 3.329 0.041 4.623 0.00 0.00 +0.167 A ATOM 7 CL LIG 1 3.332 0.617 6.238 0.00 0.00 -0.059 Cl ATOM 8 C LIG 1 4.357 -0.662 4.054 0.00 0.00 +0.167 A ATOM 9 CL LIG 1 5.808 -1.075 4.867 0.00 0.00 -0.059 Cl ATOM 10 N LIG 1 4.297 -1.090 2.780 0.00 0.00 -0.230 NA ATOM 11 C LIG 1 3.189 -0.804 2.075 0.00 0.00 +0.100 A ATOM 12 C LIG 1 3.072 -1.222 0.751 0.00 0.00 +0.021 A ENDROOT BRANCH 2 13 ATOM 13 C LIG 1 -0.333 0.084 -0.215 0.00 0.00 +0.419 C ATOM 14 F LIG 1 -0.556 1.426 -0.332 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -1.477 -0.432 0.322 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -0.295 -0.392 -1.495 0.00 0.00 -0.166 F ENDBRANCH 2 13 TORSDOF 1 ENDMDL MODEL 3318 REMARK Name = DCSD003696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.080 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.317 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.215 A ATOM 4 F LIG 1 3.875 -2.222 2.697 0.00 0.00 -0.198 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.117 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.147 A ATOM 7 F LIG 1 -0.277 0.071 2.592 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.036 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.756 -1.099 4.129 0.00 0.00 +0.289 C ATOM 10 O LIG 1 2.672 -1.607 4.798 0.00 0.00 -0.267 OA ATOM 11 N LIG 1 0.658 -0.512 4.752 0.00 0.00 -0.084 N ATOM 12 H LIG 1 0.570 -0.494 5.763 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -0.069 -0.092 4.183 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 2 14 ATOM 14 N LIG 1 4.018 -2.212 -0.081 0.00 0.00 +0.083 N ATOM 15 O LIG 1 4.941 -2.742 0.582 0.00 0.00 +0.042 OA ATOM 16 O LIG 1 4.033 -2.181 -1.336 0.00 0.00 -0.576 OA ENDBRANCH 2 14 TORSDOF 2 ENDMDL MODEL 3319 REMARK Name = DCSD003697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.949 2.090 -2.124 0.00 0.00 +0.013 C ATOM 2 C LIG 1 -0.706 0.780 -2.686 0.00 0.00 +0.059 C ATOM 3 CL LIG 1 -0.571 0.647 -4.402 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 -0.620 -0.309 -1.905 0.00 0.00 +0.030 C ATOM 5 C LIG 1 -0.789 -0.210 -0.417 0.00 0.00 +0.085 C ATOM 6 N LIG 1 -0.005 -1.190 0.335 0.00 0.00 -0.268 N ATOM 7 C LIG 1 0.594 -0.823 1.532 0.00 0.00 +0.199 A ATOM 8 N LIG 1 1.134 -1.942 2.118 0.00 0.00 -0.126 NA ATOM 9 N LIG 1 0.921 -2.937 1.356 0.00 0.00 -0.125 NA ATOM 10 C LIG 1 0.605 0.443 1.962 0.00 0.00 +0.174 C ATOM 11 CL LIG 1 1.349 0.861 3.468 0.00 0.00 -0.058 Cl ATOM 12 N LIG 1 0.124 1.492 1.217 0.00 0.00 -0.229 NA ATOM 13 C LIG 1 0.202 -2.456 0.281 0.00 0.00 +0.207 A ATOM 14 C LIG 1 -0.450 1.212 0.079 0.00 0.00 +0.099 C ATOM 15 C LIG 1 -0.839 2.341 -0.813 0.00 0.00 +0.021 C ENDROOT TORSDOF 0 ENDMDL MODEL 3320 REMARK Name = DCSD003698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.034 1.585 0.088 0.00 0.00 +0.043 A ATOM 2 C LIG 1 2.518 0.351 0.656 0.00 0.00 +0.061 A ATOM 3 CL LIG 1 4.166 0.307 1.178 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 1.748 -0.737 0.788 0.00 0.00 +0.032 A ATOM 5 C LIG 1 0.333 -0.697 0.338 0.00 0.00 +0.105 A ATOM 6 N LIG 1 -0.425 -1.739 0.458 0.00 0.00 -0.202 NA ATOM 7 C LIG 1 -1.722 -1.651 0.029 0.00 0.00 +0.337 C ATOM 8 O LIG 1 -2.527 -2.574 0.091 0.00 0.00 -0.260 OA ATOM 9 C LIG 1 -2.233 -0.364 -0.562 0.00 0.00 +0.337 C ATOM 10 O LIG 1 -3.405 -0.361 -0.920 0.00 0.00 -0.260 OA ATOM 11 N LIG 1 -1.398 0.716 -0.672 0.00 0.00 -0.200 NA ATOM 12 C LIG 1 -0.180 0.592 -0.256 0.00 0.00 +0.130 A ATOM 13 C LIG 1 0.777 1.712 -0.342 0.00 0.00 +0.160 A ATOM 14 F LIG 1 0.315 2.859 -0.873 0.00 0.00 -0.203 F ENDROOT TORSDOF 0 ENDMDL MODEL 3321 REMARK Name = DCSD003699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.310 -1.641 -0.074 0.00 0.00 -0.287 N ATOM 2 C LIG 1 1.513 -3.092 -0.072 0.00 0.00 +0.114 C ATOM 3 C LIG 1 2.617 -3.460 0.917 0.00 0.00 +0.118 C ATOM 4 N LIG 1 3.823 -2.662 0.671 0.00 0.00 -0.242 N ATOM 5 C LIG 1 3.612 -1.214 0.639 0.00 0.00 +0.118 C ATOM 6 C LIG 1 5.107 -3.197 0.548 0.00 0.00 +0.405 C ATOM 7 O LIG 1 6.128 -2.524 0.408 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 2.510 -0.847 -0.351 0.00 0.00 +0.114 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -1.266 1.442 2.377 0.00 0.00 +0.108 A ATOM 10 N LIG 1 -1.461 0.584 1.317 0.00 0.00 -0.283 N ATOM 11 C LIG 1 -0.117 -0.081 1.125 0.00 0.00 +0.180 A ATOM 12 N LIG 1 0.752 0.352 1.990 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 0.076 -1.077 0.058 0.00 0.00 +0.167 C ATOM 14 N LIG 1 -0.954 -1.337 -0.672 0.00 0.00 -0.219 NA ATOM 15 C LIG 1 -2.272 -0.707 -0.500 0.00 0.00 +0.134 C ATOM 16 BR LIG 1 -3.580 -2.103 -0.091 0.00 0.00 -0.026 Br ATOM 17 C LIG 1 -2.458 0.320 0.584 0.00 0.00 +0.108 C ATOM 18 C LIG 1 0.023 1.287 2.750 0.00 0.00 +0.135 A ATOM 19 BR LIG 1 0.859 2.184 4.131 0.00 0.00 -0.026 Br ENDBRANCH 1 13 BRANCH 6 20 ATOM 20 O LIG 1 5.116 -4.565 0.600 0.00 0.00 -0.442 OA BRANCH 20 21 ATOM 21 C LIG 1 6.398 -5.193 0.482 0.00 0.00 +0.138 C ATOM 22 C LIG 1 7.001 -4.818 -0.871 0.00 0.00 +0.044 C ATOM 23 C LIG 1 6.181 -6.702 0.573 0.00 0.00 +0.044 C ATOM 24 C LIG 1 7.285 -4.707 1.627 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 6 20 TORSDOF 3 ENDMDL MODEL 3322 REMARK Name = DCSD003700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.031 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.061 A ATOM 3 CL LIG 1 4.250 -2.341 -0.222 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.159 A ATOM 6 F LIG 1 1.769 -1.106 4.016 0.00 0.00 -0.203 F ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.133 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.109 A ENDROOT BRANCH 7 9 ATOM 9 N LIG 1 -0.320 0.092 2.655 0.00 0.00 -0.124 N ATOM 10 H LIG 1 -0.301 0.104 3.653 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -1.037 0.558 2.140 0.00 0.00 +0.000 HD ENDBRANCH 7 9 BRANCH 8 12 ATOM 12 N LIG 1 -0.232 0.133 -0.189 0.00 0.00 -0.127 N ATOM 13 H LIG 1 -0.981 0.585 0.293 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -0.150 0.174 -1.183 0.00 0.00 +0.000 HD ENDBRANCH 8 12 TORSDOF 2 ENDMDL MODEL 3323 REMARK Name = DCSD003701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.435 -1.602 0.059 0.00 0.00 +0.046 A ATOM 2 C LIG 1 2.456 -2.214 0.786 0.00 0.00 +0.168 A ATOM 3 F LIG 1 3.059 -3.309 0.304 0.00 0.00 -0.202 F ATOM 4 C LIG 1 2.849 -1.686 2.016 0.00 0.00 +0.173 A ATOM 5 F LIG 1 3.830 -2.273 2.713 0.00 0.00 -0.202 F ATOM 6 C LIG 1 2.221 -0.546 2.518 0.00 0.00 +0.107 A ATOM 7 C LIG 1 1.200 0.065 1.791 0.00 0.00 +0.300 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.160 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 -0.259 0.146 -0.226 0.00 0.00 +0.390 C ATOM 10 N LIG 1 -0.781 -0.208 -1.424 0.00 0.00 +0.019 NA ATOM 11 C LIG 1 -1.560 0.793 -1.310 0.00 0.00 +0.459 C ATOM 12 N LIG 1 -1.037 1.148 -0.113 0.00 0.00 +0.019 NA BRANCH 11 13 ATOM 13 C LIG 1 -2.600 1.292 -2.200 0.00 0.00 +0.431 C ATOM 14 O LIG 1 -2.892 0.772 -3.270 0.00 0.00 -0.236 OA BRANCH 13 15 ATOM 15 O LIG 1 -3.163 2.398 -1.646 0.00 0.00 -0.440 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.211 3.009 -2.407 0.00 0.00 +0.209 C ATOM 17 C LIG 1 -4.726 4.218 -1.655 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 8 9 BRANCH 7 18 ATOM 18 N LIG 1 0.575 1.226 2.325 0.00 0.00 +0.081 N ATOM 19 O LIG 1 -0.431 1.088 3.061 0.00 0.00 +0.042 OA ATOM 20 O LIG 1 1.048 2.352 2.045 0.00 0.00 -0.576 OA ENDBRANCH 7 18 TORSDOF 5 ENDMDL MODEL 3324 REMARK Name = DCSD003702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.086 A ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.101 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.049 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.152 A ATOM 5 F LIG 1 3.866 -2.220 2.709 0.00 0.00 -0.203 F ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.086 A ATOM 7 CL LIG 1 4.250 -2.337 -0.228 0.00 0.00 -0.080 Cl ATOM 8 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.025 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 -0.316 0.090 2.664 0.00 0.00 -0.127 N ATOM 10 H LIG 1 -1.082 0.475 2.152 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -0.336 0.016 3.659 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 1 12 ATOM 12 C LIG 1 -0.242 0.140 -0.205 0.00 0.00 +0.102 C ATOM 13 N LIG 1 -1.092 0.629 -0.826 0.00 0.00 -0.191 NA ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 3325 REMARK Name = DCSD003703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.999 0.196 1.899 0.00 0.00 +0.051 A ATOM 2 C LIG 1 0.892 -0.227 0.575 0.00 0.00 +0.152 A ATOM 3 F LIG 1 -0.216 0.060 -0.122 0.00 0.00 -0.203 F ATOM 4 C LIG 1 1.934 -0.939 -0.002 0.00 0.00 +0.087 A ATOM 5 CL LIG 1 1.828 -1.473 -1.633 0.00 0.00 -0.080 Cl ATOM 6 C LIG 1 3.072 -1.222 0.751 0.00 0.00 +0.034 A ATOM 7 C LIG 1 3.189 -0.804 2.075 0.00 0.00 +0.100 A ATOM 8 N LIG 1 4.297 -1.090 2.780 0.00 0.00 -0.240 NA ATOM 9 C LIG 1 4.357 -0.662 4.054 0.00 0.00 +0.130 A ATOM 10 C LIG 1 3.329 0.041 4.623 0.00 0.00 +0.157 A ATOM 11 CL LIG 1 3.380 0.595 6.239 0.00 0.00 -0.060 Cl ATOM 12 N LIG 1 2.211 0.337 3.935 0.00 0.00 -0.231 NA ATOM 13 C LIG 1 2.132 -0.082 2.659 0.00 0.00 +0.102 A ENDROOT TORSDOF 0 ENDMDL MODEL 3326 REMARK Name = DCSD003704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.691 0.658 -0.141 0.00 0.00 +0.190 A ATOM 2 N LIG 1 2.070 -0.447 0.471 0.00 0.00 -0.205 NA ATOM 3 C LIG 1 0.822 -0.168 0.366 0.00 0.00 +0.169 A ATOM 4 N LIG 1 0.711 1.150 -0.331 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -0.426 1.657 -0.612 0.00 0.00 +0.226 C ATOM 6 CL LIG 1 -0.559 3.199 -1.353 0.00 0.00 -0.041 Cl ATOM 7 N LIG 1 -1.621 1.000 -0.398 0.00 0.00 -0.217 NA ATOM 8 C LIG 1 -1.647 -0.158 0.204 0.00 0.00 +0.087 C ATOM 9 C LIG 1 -2.926 -0.915 0.275 0.00 0.00 +0.019 C ATOM 10 C LIG 1 -2.841 -2.247 0.396 0.00 0.00 +0.002 C ATOM 11 C LIG 1 -1.577 -2.946 0.444 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.427 -2.289 0.655 0.00 0.00 +0.005 C ATOM 13 C LIG 1 -0.415 -0.807 0.860 0.00 0.00 +0.054 C ATOM 14 N LIG 1 1.971 1.652 -0.628 0.00 0.00 -0.142 NA ENDROOT BRANCH 1 18 ATOM 15 C LIG 1 6.321 -0.055 0.088 0.00 0.00 +0.008 A ATOM 16 C LIG 1 6.477 1.157 -0.547 0.00 0.00 +0.035 A ATOM 17 S LIG 1 4.973 1.907 -0.878 0.00 0.00 -0.083 S ATOM 18 C LIG 1 4.109 0.609 -0.171 0.00 0.00 +0.067 A ATOM 19 C LIG 1 4.949 -0.373 0.306 0.00 0.00 +0.010 A ENDBRANCH 1 18 TORSDOF 1 ENDMDL MODEL 3327 REMARK Name = DCSD003705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.804 -3.616 4.022 0.00 0.00 +0.021 A ATOM 2 C LIG 1 3.811 -3.124 2.717 0.00 0.00 +0.094 A ATOM 3 C LIG 1 2.836 -2.213 2.310 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.854 -1.794 3.208 0.00 0.00 +0.169 A ATOM 5 F LIG 1 0.919 -0.918 2.819 0.00 0.00 -0.202 F ATOM 6 C LIG 1 1.847 -2.286 4.514 0.00 0.00 +0.168 A ATOM 7 F LIG 1 0.904 -1.885 5.376 0.00 0.00 -0.202 F ATOM 8 C LIG 1 2.822 -3.197 4.921 0.00 0.00 +0.033 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 4.804 -3.547 1.810 0.00 0.00 -0.114 N ATOM 10 H LIG 1 5.497 -4.207 2.132 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 N LIG 1 4.824 -3.080 0.550 0.00 0.00 -0.110 NA ATOM 12 C LIG 1 5.786 -3.545 -0.184 0.00 0.00 +0.305 C ATOM 13 CL LIG 1 6.847 -4.664 0.586 0.00 0.00 -0.021 Cl BRANCH 12 14 ATOM 14 O LIG 1 5.947 -3.170 -1.489 0.00 0.00 -0.451 OA BRANCH 14 15 ATOM 15 C LIG 1 5.029 -2.233 -2.073 0.00 0.00 +0.208 C ATOM 16 C LIG 1 5.425 -1.988 -3.513 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 11 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 3328 REMARK Name = DCSD003706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.298 3.525 -0.533 0.00 0.00 +0.008 C ATOM 2 C LIG 1 1.159 2.207 0.167 0.00 0.00 +0.072 C ATOM 3 C LIG 1 -0.216 1.661 0.033 0.00 0.00 +0.171 A ATOM 4 N LIG 1 -0.362 0.315 -0.375 0.00 0.00 -0.181 N ATOM 5 N LIG 1 -1.736 0.006 -0.354 0.00 0.00 -0.146 NA ATOM 6 C LIG 1 -2.241 1.147 0.034 0.00 0.00 +0.161 A ATOM 7 C LIG 1 -3.700 1.382 0.224 0.00 0.00 +0.076 C ATOM 8 C LIG 1 0.672 -0.459 -0.711 0.00 0.00 +0.224 C ATOM 9 N LIG 1 1.949 0.030 -0.741 0.00 0.00 -0.194 NA ATOM 10 N LIG 1 -1.362 2.191 0.294 0.00 0.00 -0.210 NA ATOM 11 C LIG 1 2.205 1.253 -0.390 0.00 0.00 +0.168 C ATOM 12 N LIG 1 3.487 1.728 -0.530 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 3.591 2.977 -0.858 0.00 0.00 +0.101 C ATOM 14 C LIG 1 2.467 3.928 -1.053 0.00 0.00 +0.019 C ENDROOT BRANCH 8 15 ATOM 15 N LIG 1 0.445 -1.760 -1.060 0.00 0.00 -0.275 N ATOM 16 C LIG 1 -0.666 -2.523 -0.484 0.00 0.00 +0.115 C ATOM 17 C LIG 1 -0.314 -4.003 -0.376 0.00 0.00 +0.118 C ATOM 18 N LIG 1 0.101 -4.569 -1.661 0.00 0.00 -0.242 N ATOM 19 C LIG 1 0.581 -3.628 -2.671 0.00 0.00 +0.118 C ATOM 20 C LIG 1 0.069 -5.939 -1.933 0.00 0.00 +0.405 C ATOM 21 O LIG 1 0.425 -6.443 -2.997 0.00 0.00 -0.226 OA ATOM 22 C LIG 1 1.302 -2.445 -2.034 0.00 0.00 +0.115 C BRANCH 20 23 ATOM 23 O LIG 1 -0.402 -6.670 -0.874 0.00 0.00 -0.442 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.462 -8.088 -1.065 0.00 0.00 +0.138 C ATOM 25 C LIG 1 -1.401 -8.382 -2.234 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -1.000 -8.704 0.224 0.00 0.00 +0.044 C ATOM 27 C LIG 1 0.948 -8.599 -1.357 0.00 0.00 +0.044 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 8 15 BRANCH 14 28 ATOM 28 C LIG 1 2.685 5.200 -1.677 0.00 0.00 +0.002 C ATOM 29 C LIG 1 1.738 5.724 -2.480 0.00 0.00 +0.000 C ENDBRANCH 14 28 TORSDOF 4 ENDMDL MODEL 3329 REMARK Name = DCSD003707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.641 -3.117 0.058 0.00 0.00 +0.088 A ATOM 2 C LIG 1 -1.163 -2.095 0.878 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.199 -1.794 0.895 0.00 0.00 +0.158 A ATOM 4 F LIG 1 0.670 -0.814 1.680 0.00 0.00 -0.203 F ATOM 5 C LIG 1 1.082 -2.514 0.092 0.00 0.00 +0.043 A ATOM 6 C LIG 1 0.605 -3.536 -0.729 0.00 0.00 +0.061 A ATOM 7 CL LIG 1 1.696 -4.426 -1.717 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 -0.757 -3.837 -0.746 0.00 0.00 +0.023 A ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -3.034 -3.449 0.020 0.00 0.00 +0.102 C ATOM 10 N LIG 1 -4.162 -3.719 -0.011 0.00 0.00 -0.191 NA ENDBRANCH 1 9 BRANCH 2 11 ATOM 11 N LIG 1 -2.038 -1.351 1.702 0.00 0.00 -0.111 N ATOM 12 H LIG 1 -3.021 -1.579 1.681 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 N LIG 1 -1.567 -0.369 2.485 0.00 0.00 -0.110 NA ATOM 14 C LIG 1 -2.469 0.238 3.192 0.00 0.00 +0.305 C ATOM 15 CL LIG 1 -4.085 -0.327 2.992 0.00 0.00 -0.021 Cl BRANCH 14 16 ATOM 16 O LIG 1 -2.155 1.261 4.042 0.00 0.00 -0.451 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.789 1.685 4.163 0.00 0.00 +0.208 C ATOM 18 C LIG 1 -0.713 2.823 5.159 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 13 ENDBRANCH 2 11 TORSDOF 5 ENDMDL MODEL 3330 REMARK Name = DCSD003708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.097 1.453 0.495 0.00 0.00 +0.051 A ATOM 2 C LIG 1 0.303 0.217 0.679 0.00 0.00 +0.105 A ATOM 3 N LIG 1 0.203 -0.332 1.847 0.00 0.00 -0.202 NA ATOM 4 C LIG 1 -0.542 -1.474 1.965 0.00 0.00 +0.337 C ATOM 5 O LIG 1 -0.702 -2.080 3.019 0.00 0.00 -0.260 OA ATOM 6 C LIG 1 -1.222 -2.056 0.755 0.00 0.00 +0.337 C ATOM 7 O LIG 1 -1.876 -3.076 0.941 0.00 0.00 -0.260 OA ATOM 8 N LIG 1 -1.088 -1.446 -0.463 0.00 0.00 -0.202 NA ATOM 9 C LIG 1 -0.374 -0.368 -0.535 0.00 0.00 +0.103 A ATOM 10 C LIG 1 -0.198 0.331 -1.831 0.00 0.00 +0.034 A ATOM 11 C LIG 1 0.544 1.443 -1.884 0.00 0.00 +0.087 A ATOM 12 CL LIG 1 0.753 2.261 -3.394 0.00 0.00 -0.080 Cl ATOM 13 C LIG 1 1.187 1.999 -0.721 0.00 0.00 +0.152 A ATOM 14 F LIG 1 1.915 3.127 -0.874 0.00 0.00 -0.203 F ENDROOT TORSDOF 0 ENDMDL MODEL 3331 REMARK Name = DCSD003709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.926 -3.875 -3.025 0.00 0.00 +0.051 A ATOM 2 C LIG 1 1.478 -4.846 -3.859 0.00 0.00 +0.152 A ATOM 3 F LIG 1 0.983 -5.013 -5.093 0.00 0.00 -0.203 F ATOM 4 C LIG 1 2.529 -5.625 -3.400 0.00 0.00 +0.087 A ATOM 5 CL LIG 1 3.227 -6.830 -4.410 0.00 0.00 -0.080 Cl ATOM 6 C LIG 1 3.019 -5.427 -2.110 0.00 0.00 +0.034 A ATOM 7 C LIG 1 2.475 -4.460 -1.269 0.00 0.00 +0.101 A ATOM 8 N LIG 1 2.966 -4.288 -0.029 0.00 0.00 -0.230 NA ATOM 9 C LIG 1 2.403 -3.339 0.742 0.00 0.00 +0.170 A ATOM 10 CL LIG 1 3.101 -3.192 2.302 0.00 0.00 -0.058 Cl ATOM 11 C LIG 1 1.365 -2.569 0.288 0.00 0.00 +0.161 A ATOM 12 N LIG 1 0.860 -2.726 -0.949 0.00 0.00 -0.227 NA ATOM 13 C LIG 1 1.409 -3.669 -1.735 0.00 0.00 +0.103 A ENDROOT BRANCH 11 14 ATOM 14 N LIG 1 0.806 -1.592 1.119 0.00 0.00 -0.288 N ATOM 15 C LIG 1 0.826 -0.184 0.699 0.00 0.00 +0.114 C ATOM 16 C LIG 1 0.694 0.736 1.912 0.00 0.00 +0.118 C ATOM 17 N LIG 1 -0.447 0.344 2.739 0.00 0.00 -0.242 N ATOM 18 C LIG 1 -0.428 -1.048 3.178 0.00 0.00 +0.118 C ATOM 19 C LIG 1 -1.472 1.206 3.132 0.00 0.00 +0.405 C ATOM 20 O LIG 1 -2.412 0.880 3.855 0.00 0.00 -0.226 OA ATOM 21 C LIG 1 -0.317 -1.991 1.983 0.00 0.00 +0.114 C BRANCH 19 22 ATOM 22 O LIG 1 -1.323 2.469 2.623 0.00 0.00 -0.442 OA BRANCH 22 23 ATOM 23 C LIG 1 -2.337 3.416 2.979 0.00 0.00 +0.138 C ATOM 24 C LIG 1 -3.682 2.907 2.463 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -1.977 4.745 2.318 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -2.356 3.559 4.500 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 11 14 TORSDOF 3 ENDMDL MODEL 3332 REMARK Name = DCSD003710 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.884 0.754 -2.723 0.00 0.00 +0.043 C ATOM 2 C LIG 1 -1.400 1.698 -1.753 0.00 0.00 +0.060 C ATOM 3 CL LIG 1 -2.679 2.747 -2.247 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 -0.885 1.781 -0.514 0.00 0.00 +0.016 C ATOM 5 C LIG 1 0.263 0.914 -0.091 0.00 0.00 +0.057 C ATOM 6 C LIG 1 0.236 0.572 1.347 0.00 0.00 +0.170 A ATOM 7 N LIG 1 0.663 -0.806 1.755 0.00 0.00 -0.183 N ATOM 8 N LIG 1 0.687 -0.918 3.140 0.00 0.00 -0.139 NA ATOM 9 C LIG 1 0.282 0.302 3.421 0.00 0.00 +0.221 A ATOM 10 C LIG 1 0.910 -1.706 0.884 0.00 0.00 +0.226 C ATOM 11 CL LIG 1 1.462 -3.265 1.343 0.00 0.00 -0.041 Cl ATOM 12 N LIG 1 0.702 -1.529 -0.469 0.00 0.00 -0.214 NA ATOM 13 N LIG 1 0.006 1.241 2.417 0.00 0.00 -0.203 NA ATOM 14 C LIG 1 0.332 -0.368 -0.939 0.00 0.00 +0.114 C ATOM 15 C LIG 1 -0.062 -0.235 -2.360 0.00 0.00 +0.159 C ATOM 16 F LIG 1 0.365 -1.184 -3.211 0.00 0.00 -0.203 F ENDROOT TORSDOF 0 ENDMDL MODEL 3333 REMARK Name = DCSD003711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.072 -1.222 0.751 0.00 0.00 +0.051 A ATOM 2 C LIG 1 1.934 -0.939 -0.002 0.00 0.00 +0.148 A ATOM 3 F LIG 1 1.864 -1.360 -1.272 0.00 0.00 -0.204 F ATOM 4 C LIG 1 0.892 -0.227 0.575 0.00 0.00 +0.064 A ATOM 5 BR LIG 1 -0.664 0.173 -0.419 0.00 0.00 -0.047 Br ATOM 6 C LIG 1 0.999 0.196 1.899 0.00 0.00 +0.030 A ATOM 7 C LIG 1 2.132 -0.082 2.659 0.00 0.00 +0.101 A ATOM 8 N LIG 1 2.211 0.337 3.935 0.00 0.00 -0.230 NA ATOM 9 C LIG 1 3.329 0.041 4.623 0.00 0.00 +0.167 A ATOM 10 CL LIG 1 3.332 0.617 6.238 0.00 0.00 -0.059 Cl ATOM 11 C LIG 1 4.357 -0.662 4.054 0.00 0.00 +0.167 A ATOM 12 CL LIG 1 5.808 -1.075 4.867 0.00 0.00 -0.059 Cl ATOM 13 N LIG 1 4.297 -1.090 2.780 0.00 0.00 -0.230 NA ATOM 14 C LIG 1 3.189 -0.804 2.075 0.00 0.00 +0.102 A ENDROOT TORSDOF 0 ENDMDL MODEL 3334 REMARK Name = DCSD003712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.157 2.415 -1.056 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.402 1.619 -0.007 0.00 0.00 +0.001 A ATOM 3 C LIG 1 0.626 0.413 0.220 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -0.522 0.116 -0.701 0.00 0.00 +0.084 A ATOM 5 N LIG 1 -1.378 -0.847 -0.569 0.00 0.00 -0.208 NA ATOM 6 C LIG 1 -1.300 -1.695 0.506 0.00 0.00 +0.279 C ATOM 7 O LIG 1 -2.214 -2.466 0.802 0.00 0.00 -0.265 OA ATOM 8 C LIG 1 -0.015 -1.732 1.306 0.00 0.00 +0.059 C ATOM 9 C LIG 1 -0.678 1.038 -1.866 0.00 0.00 +0.019 A ATOM 10 C LIG 1 0.845 -0.507 1.176 0.00 0.00 -0.004 C ATOM 11 C LIG 1 0.121 2.103 -2.006 0.00 0.00 +0.002 A ENDROOT BRANCH 10 12 ATOM 12 C LIG 1 1.955 -0.458 2.195 0.00 0.00 +0.094 C ATOM 13 BR LIG 1 1.308 0.542 3.715 0.00 0.00 -0.076 Br ENDBRANCH 10 12 TORSDOF 1 ENDMDL MODEL 3335 REMARK Name = DCSD003713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.130 -3.152 -0.249 0.00 0.00 +0.002 A ATOM 2 C LIG 1 6.195 -3.939 0.423 0.00 0.00 -0.019 A ATOM 3 C LIG 1 6.292 -4.111 1.804 0.00 0.00 +0.002 A ATOM 4 C LIG 1 7.324 -3.495 2.513 0.00 0.00 +0.075 A ATOM 5 C LIG 1 8.259 -2.708 1.840 0.00 0.00 +0.290 A ATOM 6 C LIG 1 8.162 -2.536 0.460 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 9.309 -2.081 2.562 0.00 0.00 +0.081 N ATOM 8 O LIG 1 9.378 -2.249 3.804 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 10.139 -1.377 1.938 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 5.092 -4.597 -0.335 0.00 0.00 +0.059 C BRANCH 10 11 ATOM 11 C LIG 1 3.849 -3.717 -0.432 0.00 0.00 +0.149 C ATOM 12 O LIG 1 2.949 -4.068 -1.491 0.00 0.00 -0.351 OA ATOM 13 C LIG 1 3.627 -2.811 -1.608 0.00 0.00 +0.172 C ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 3336 REMARK Name = DCSD003714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.248 -3.303 -0.761 0.00 0.00 +0.001 A ATOM 2 C LIG 1 1.257 -3.684 0.139 0.00 0.00 +0.001 A ATOM 3 C LIG 1 1.817 -2.712 1.002 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.353 -1.388 0.939 0.00 0.00 +0.017 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.077 A ATOM 6 C LIG 1 2.826 -3.093 1.902 0.00 0.00 +0.001 A ATOM 7 C LIG 1 3.276 -4.413 1.950 0.00 0.00 +0.007 A ATOM 8 C LIG 1 2.724 -5.368 1.101 0.00 0.00 +0.035 A ATOM 9 BR LIG 1 3.334 -7.156 1.169 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 1.721 -5.008 0.201 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.201 -1.983 -0.809 0.00 0.00 +0.017 A ENDROOT BRANCH 5 12 ATOM 12 N LIG 1 -0.101 0.292 -0.011 0.00 0.00 -0.142 N ATOM 13 H LIG 1 0.350 0.941 0.642 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -1.082 0.844 -0.831 0.00 0.00 +0.425 C ATOM 15 O LIG 1 -1.748 0.266 -1.680 0.00 0.00 -0.224 OA BRANCH 14 16 ATOM 16 O LIG 1 -1.208 2.179 -0.549 0.00 0.00 -0.441 OA BRANCH 16 17 ATOM 17 C LIG 1 -2.185 2.893 -1.316 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -1.803 2.805 -2.793 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -2.168 4.345 -0.843 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -3.554 2.263 -1.068 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 3337 REMARK Name = DCSD003715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.620 -2.175 6.069 0.00 0.00 +0.209 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.557 -3.258 6.519 0.00 0.00 +0.184 A ATOM 3 O LIG 1 3.125 -4.536 6.364 0.00 0.00 -0.355 OA ATOM 4 N LIG 1 4.103 -5.409 6.826 0.00 0.00 -0.070 NA ATOM 5 C LIG 1 5.098 -4.623 7.246 0.00 0.00 +0.202 A ATOM 6 C LIG 1 4.808 -3.258 7.076 0.00 0.00 +0.067 A BRANCH 5 7 ATOM 7 C LIG 1 6.398 -5.159 7.840 0.00 0.00 +0.408 C ATOM 8 O LIG 1 7.253 -4.301 8.196 0.00 0.00 -0.239 OA ATOM 9 O LIG 1 6.505 -6.414 7.926 0.00 0.00 -0.239 OA ENDBRANCH 5 7 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 O LIG 1 2.628 -2.114 4.650 0.00 0.00 -0.341 OA BRANCH 10 11 ATOM 11 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.169 C BRANCH 11 15 ATOM 12 C LIG 1 1.883 -1.037 -0.113 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.957 -1.847 0.546 0.00 0.00 -0.000 A ATOM 14 C LIG 1 0.915 -1.867 1.940 0.00 0.00 -0.002 A ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 16 C LIG 1 2.726 -0.269 2.018 0.00 0.00 -0.002 A ATOM 17 C LIG 1 2.767 -0.248 0.623 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 3338 REMARK Name = DCSD003716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.198 -3.411 4.508 0.00 0.00 +0.426 C ATOM 2 O LIG 1 1.125 -3.710 3.999 0.00 0.00 -0.224 OA ATOM 3 N LIG 1 3.156 -4.264 5.022 0.00 0.00 -0.138 N ATOM 4 H LIG 1 3.987 -3.821 5.405 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 3.123 -5.676 5.081 0.00 0.00 +0.132 A ATOM 6 C LIG 1 4.141 -6.542 5.625 0.00 0.00 +0.184 A ATOM 7 N LIG 1 3.749 -7.858 5.504 0.00 0.00 -0.232 N ATOM 8 N LIG 1 2.448 -7.798 4.865 0.00 0.00 -0.165 N ATOM 9 H LIG 1 1.924 -8.638 4.653 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 4.399 -9.078 5.886 0.00 0.00 +0.155 C ATOM 11 C LIG 1 2.081 -6.489 4.615 0.00 0.00 +0.140 A BRANCH 6 12 ATOM 12 N LIG 1 5.274 -6.102 6.156 0.00 0.00 -0.106 N ATOM 13 H LIG 1 6.026 -6.736 6.504 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 5.541 -5.093 6.179 0.00 0.00 +0.000 HD ENDBRANCH 6 12 ENDBRANCH 3 5 BRANCH 1 15 ATOM 15 O LIG 1 2.628 -2.114 4.650 0.00 0.00 -0.428 OA BRANCH 15 16 ATOM 16 C LIG 1 1.754 -1.101 4.167 0.00 0.00 +0.237 C BRANCH 16 20 ATOM 17 C LIG 1 3.527 2.739 4.829 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.769 2.055 3.637 0.00 0.00 -0.000 A ATOM 19 C LIG 1 3.191 0.804 3.422 0.00 0.00 -0.001 A ATOM 20 C LIG 1 2.372 0.237 4.398 0.00 0.00 +0.021 A ATOM 21 C LIG 1 2.130 0.921 5.590 0.00 0.00 -0.001 A ATOM 22 C LIG 1 2.708 2.172 5.805 0.00 0.00 -0.000 A ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 3339 REMARK Name = DCSD003717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.300 3.947 7.367 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -6.240 3.741 5.989 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -5.113 3.146 5.421 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -4.046 2.757 6.232 0.00 0.00 -0.021 A ATOM 5 C LIG 1 -4.107 2.963 7.610 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -5.233 3.558 8.178 0.00 0.00 +0.004 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -8.214 5.433 7.143 0.00 0.00 -0.197 N ATOM 8 H LIG 1 -7.886 5.631 6.203 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -7.475 4.567 7.958 0.00 0.00 +0.265 C ATOM 10 O LIG 1 -7.780 4.342 9.142 0.00 0.00 -0.268 OA BRANCH 7 11 ATOM 11 C LIG 1 -9.391 6.142 7.591 0.00 0.00 +0.142 C BRANCH 11 15 ATOM 12 C LIG 1 -8.417 9.976 9.254 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -8.689 9.856 7.891 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -9.005 8.609 7.351 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -9.050 7.484 8.173 0.00 0.00 -0.001 A ATOM 16 C LIG 1 -8.779 7.604 9.536 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -8.463 8.851 10.076 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 4 18 ATOM 18 C LIG 1 -2.826 2.114 5.617 0.00 0.00 +0.048 C BRANCH 18 19 ATOM 19 C LIG 1 -1.740 3.123 5.203 0.00 0.00 +0.103 C ATOM 20 C LIG 1 -0.528 2.449 4.560 0.00 0.00 +0.024 C BRANCH 19 21 ATOM 21 N LIG 1 -2.291 4.065 4.257 0.00 0.00 -0.170 N ATOM 22 H LIG 1 -2.658 3.705 3.381 0.00 0.00 +0.000 HD ATOM 23 C LIG 1 -2.349 5.425 4.475 0.00 0.00 +0.421 C ATOM 24 O LIG 1 -1.950 6.007 5.478 0.00 0.00 -0.225 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.923 6.045 3.399 0.00 0.00 -0.441 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.049 7.464 3.487 0.00 0.00 +0.138 C ATOM 27 C LIG 1 -3.928 7.802 4.690 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -3.700 7.950 2.193 0.00 0.00 +0.044 C ATOM 29 C LIG 1 -1.653 8.067 3.645 0.00 0.00 +0.044 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 4 18 TORSDOF 8 ENDMDL MODEL 3340 REMARK Name = DCSD003718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.889 -5.564 -1.628 0.00 0.00 +0.006 A ATOM 2 C LIG 1 3.209 -6.587 -0.966 0.00 0.00 +0.080 A ATOM 3 C LIG 1 1.829 -6.501 -0.781 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.129 -5.393 -1.258 0.00 0.00 -0.004 A ATOM 5 C LIG 1 1.809 -4.371 -1.921 0.00 0.00 -0.021 A ATOM 6 C LIG 1 3.189 -4.456 -2.106 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 3.948 -7.756 -0.463 0.00 0.00 +0.388 C ATOM 8 O LIG 1 5.222 -7.810 -0.648 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 3.298 -8.686 0.145 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 C LIG 1 1.053 -3.170 -2.435 0.00 0.00 +0.044 C BRANCH 10 11 ATOM 11 C LIG 1 0.962 -2.041 -1.412 0.00 0.00 +0.077 C BRANCH 11 12 ATOM 12 N LIG 1 0.206 -0.893 -1.909 0.00 0.00 -0.268 NA ATOM 13 C LIG 1 -0.300 -0.080 -0.794 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -1.075 1.117 -1.338 0.00 0.00 +0.160 C ATOM 15 O LIG 1 -0.242 1.903 -2.191 0.00 0.00 -0.351 OA ATOM 16 C LIG 1 0.228 1.129 -3.295 0.00 0.00 +0.160 C ATOM 17 C LIG 1 1.034 -0.068 -2.799 0.00 0.00 +0.105 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 4 ENDMDL MODEL 3341 REMARK Name = DCSD004903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.878 -0.386 0.933 0.00 0.00 -0.281 N ATOM 2 C LIG 1 -1.381 0.797 -0.009 0.00 0.00 +0.268 C ATOM 3 O LIG 1 -2.352 1.423 0.397 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 -0.670 1.077 -1.299 0.00 0.00 +0.136 C ATOM 5 C LIG 1 0.400 0.087 -1.601 0.00 0.00 +0.014 C ATOM 6 C LIG 1 0.781 -0.923 -0.804 0.00 0.00 +0.035 A ATOM 7 C LIG 1 1.843 -1.825 -1.190 0.00 0.00 +0.005 A ATOM 8 C LIG 1 2.233 -2.821 -0.393 0.00 0.00 +0.021 A ATOM 9 C LIG 1 1.517 -2.927 0.885 0.00 0.00 +0.101 A ATOM 10 N LIG 1 0.558 -2.167 1.297 0.00 0.00 -0.227 NA ATOM 11 C LIG 1 0.098 -1.125 0.514 0.00 0.00 +0.146 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 -0.003 2.433 -1.223 0.00 0.00 +0.392 C ATOM 13 O LIG 1 -0.410 3.272 -2.075 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 0.872 2.553 -0.321 0.00 0.00 -0.240 OA ENDBRANCH 4 12 BRANCH 1 15 ATOM 15 C LIG 1 -1.605 -0.520 2.215 0.00 0.00 +0.111 C BRANCH 15 16 ATOM 16 C LIG 1 -2.839 -1.391 2.013 0.00 0.00 +0.029 C BRANCH 16 17 ATOM 17 C LIG 1 -3.690 -1.584 3.275 0.00 0.00 +0.028 C BRANCH 17 19 ATOM 18 C LIG 1 -6.123 -1.817 2.685 0.00 0.00 -0.002 A ATOM 19 C LIG 1 -4.923 -2.423 3.057 0.00 0.00 -0.022 A ATOM 20 C LIG 1 -4.864 -3.806 3.228 0.00 0.00 -0.002 A ATOM 21 C LIG 1 -6.005 -4.583 3.028 0.00 0.00 +0.029 A ATOM 22 C LIG 1 -7.205 -3.977 2.656 0.00 0.00 +0.140 A ATOM 23 F LIG 1 -8.302 -4.723 2.465 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -7.264 -2.594 2.484 0.00 0.00 +0.029 A ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 3342 REMARK Name = DCSD004904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.878 -0.386 0.933 0.00 0.00 -0.281 N ATOM 2 C LIG 1 -1.381 0.797 -0.009 0.00 0.00 +0.268 C ATOM 3 O LIG 1 -2.352 1.423 0.397 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 -0.670 1.077 -1.299 0.00 0.00 +0.136 C ATOM 5 C LIG 1 0.400 0.087 -1.601 0.00 0.00 +0.014 C ATOM 6 C LIG 1 0.781 -0.923 -0.804 0.00 0.00 +0.035 A ATOM 7 C LIG 1 1.843 -1.825 -1.190 0.00 0.00 +0.005 A ATOM 8 C LIG 1 2.233 -2.821 -0.393 0.00 0.00 +0.021 A ATOM 9 C LIG 1 1.517 -2.927 0.885 0.00 0.00 +0.101 A ATOM 10 N LIG 1 0.558 -2.167 1.297 0.00 0.00 -0.227 NA ATOM 11 C LIG 1 0.098 -1.125 0.514 0.00 0.00 +0.146 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 -0.003 2.433 -1.223 0.00 0.00 +0.392 C ATOM 13 O LIG 1 -0.410 3.272 -2.075 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 0.872 2.553 -0.321 0.00 0.00 -0.240 OA ENDBRANCH 4 12 BRANCH 1 15 ATOM 15 C LIG 1 -1.605 -0.520 2.215 0.00 0.00 +0.111 C BRANCH 15 16 ATOM 16 C LIG 1 -2.839 -1.391 2.013 0.00 0.00 +0.029 C BRANCH 16 17 ATOM 17 C LIG 1 -3.690 -1.584 3.275 0.00 0.00 +0.028 C BRANCH 17 19 ATOM 18 C LIG 1 -6.124 -1.817 2.686 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -4.923 -2.423 3.057 0.00 0.00 -0.022 A ATOM 20 C LIG 1 -4.865 -3.806 3.228 0.00 0.00 -0.003 A ATOM 21 C LIG 1 -6.006 -4.583 3.028 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -7.206 -3.976 2.657 0.00 0.00 +0.058 A ATOM 23 CL LIG 1 -8.614 -4.934 2.410 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 -7.265 -2.593 2.486 0.00 0.00 +0.011 A ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 3343 REMARK Name = DCSD004905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.878 -0.386 0.933 0.00 0.00 -0.281 N ATOM 2 C LIG 1 -1.381 0.797 -0.009 0.00 0.00 +0.268 C ATOM 3 O LIG 1 -2.352 1.423 0.397 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 -0.670 1.077 -1.299 0.00 0.00 +0.136 C ATOM 5 C LIG 1 0.400 0.087 -1.601 0.00 0.00 +0.014 C ATOM 6 C LIG 1 0.781 -0.923 -0.804 0.00 0.00 +0.035 A ATOM 7 C LIG 1 1.843 -1.825 -1.190 0.00 0.00 +0.005 A ATOM 8 C LIG 1 2.233 -2.821 -0.393 0.00 0.00 +0.021 A ATOM 9 C LIG 1 1.517 -2.927 0.885 0.00 0.00 +0.101 A ATOM 10 N LIG 1 0.558 -2.167 1.297 0.00 0.00 -0.227 NA ATOM 11 C LIG 1 0.098 -1.125 0.514 0.00 0.00 +0.146 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 -0.003 2.433 -1.223 0.00 0.00 +0.392 C ATOM 13 O LIG 1 -0.410 3.272 -2.075 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 0.872 2.553 -0.321 0.00 0.00 -0.240 OA ENDBRANCH 4 12 BRANCH 1 15 ATOM 15 C LIG 1 -1.605 -0.520 2.215 0.00 0.00 +0.111 C BRANCH 15 16 ATOM 16 C LIG 1 -2.839 -1.391 2.013 0.00 0.00 +0.029 C BRANCH 16 17 ATOM 17 C LIG 1 -3.690 -1.584 3.275 0.00 0.00 +0.028 C BRANCH 17 19 ATOM 18 C LIG 1 -4.865 -3.806 3.228 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -4.923 -2.423 3.057 0.00 0.00 -0.020 A ATOM 20 C LIG 1 -6.123 -1.816 2.684 0.00 0.00 +0.026 A ATOM 21 C LIG 1 -7.264 -2.592 2.483 0.00 0.00 +0.150 A ATOM 22 F LIG 1 -8.409 -1.995 2.124 0.00 0.00 -0.203 F ATOM 23 C LIG 1 -7.206 -3.976 2.654 0.00 0.00 +0.085 A ATOM 24 CL LIG 1 -8.611 -4.939 2.408 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 -6.007 -4.582 3.027 0.00 0.00 +0.013 A ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 3344 REMARK Name = DCSD004906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.645 -1.614 3.315 0.00 0.00 -0.160 N ATOM 2 H LIG 1 4.521 -1.147 2.420 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 3.536 -1.635 4.164 0.00 0.00 +0.344 C ATOM 4 O LIG 1 3.478 -2.143 5.281 0.00 0.00 -0.249 OA ATOM 5 N LIG 1 2.446 -0.978 3.570 0.00 0.00 -0.175 N ATOM 6 H LIG 1 2.570 -0.580 2.639 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 6.300 -2.857 4.736 0.00 0.00 +0.024 A ATOM 8 C LIG 1 5.927 -2.165 3.547 0.00 0.00 +0.088 A ATOM 9 C LIG 1 6.965 -2.091 2.645 0.00 0.00 +0.125 A ATOM 10 S LIG 1 8.382 -2.854 3.231 0.00 0.00 -0.079 S ATOM 11 C LIG 1 7.608 -3.286 4.697 0.00 0.00 +0.037 A BRANCH 9 12 ATOM 12 C LIG 1 6.891 -1.412 1.270 0.00 0.00 +0.395 C ATOM 13 O LIG 1 5.786 -0.890 0.967 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 7.941 -1.442 0.577 0.00 0.00 -0.240 OA ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 5 15 ATOM 15 C LIG 1 1.167 -0.838 4.204 0.00 0.00 +0.226 C BRANCH 15 16 ATOM 16 C LIG 1 0.224 -1.979 3.900 0.00 0.00 +0.340 C ATOM 17 O LIG 1 -0.911 -2.029 4.364 0.00 0.00 -0.248 OA BRANCH 16 18 ATOM 18 O LIG 1 0.781 -2.908 3.075 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 -0.053 -4.022 2.741 0.00 0.00 +0.256 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 5 ENDMDL MODEL 3345 REMARK Name = DCSD004907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.862 -2.113 4.672 0.00 0.00 -0.182 N ATOM 2 H LIG 1 -0.073 -1.833 4.958 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.218 -3.462 4.789 0.00 0.00 +0.344 C ATOM 4 O LIG 1 2.324 -3.892 4.468 0.00 0.00 -0.249 OA ATOM 5 N LIG 1 0.153 -4.205 5.307 0.00 0.00 -0.160 N ATOM 6 H LIG 1 -0.697 -3.689 5.519 0.00 0.00 +0.000 HD ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.112 -5.593 5.575 0.00 0.00 +0.088 A ATOM 8 C LIG 1 -0.991 -6.240 6.086 0.00 0.00 +0.125 A ATOM 9 S LIG 1 -0.716 -7.917 6.290 0.00 0.00 -0.079 S ATOM 10 C LIG 1 0.883 -7.782 5.693 0.00 0.00 +0.037 A ATOM 11 C LIG 1 1.198 -6.487 5.347 0.00 0.00 +0.024 A BRANCH 8 12 ATOM 12 C LIG 1 -2.323 -5.563 6.441 0.00 0.00 +0.395 C ATOM 13 O LIG 1 -2.387 -4.322 6.240 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 -3.224 -6.313 6.898 0.00 0.00 -0.240 OA ENDBRANCH 8 12 ENDBRANCH 5 7 BRANCH 1 15 ATOM 15 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.143 C BRANCH 15 19 ATOM 16 C LIG 1 1.439 -0.626 -0.077 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.633 0.132 0.772 0.00 0.00 -0.000 A ATOM 18 C LIG 1 0.736 -0.022 2.155 0.00 0.00 -0.003 A ATOM 19 C LIG 1 1.645 -0.936 2.688 0.00 0.00 -0.001 A ATOM 20 C LIG 1 2.451 -1.695 1.839 0.00 0.00 -0.003 A ATOM 21 C LIG 1 2.348 -1.540 0.457 0.00 0.00 -0.000 A ENDBRANCH 15 19 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 3346 REMARK Name = DCSD004908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.279 -5.538 -2.238 0.00 0.00 -0.182 N ATOM 2 H LIG 1 5.281 -5.137 -3.173 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 5.297 -6.933 -2.111 0.00 0.00 +0.344 C ATOM 4 O LIG 1 5.297 -7.506 -1.025 0.00 0.00 -0.249 OA ATOM 5 N LIG 1 5.316 -7.536 -3.372 0.00 0.00 -0.160 N ATOM 6 H LIG 1 5.314 -6.910 -4.173 0.00 0.00 +0.000 HD ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 5.337 -8.918 -3.672 0.00 0.00 +0.088 A ATOM 8 C LIG 1 5.358 -9.421 -4.955 0.00 0.00 +0.125 A ATOM 9 S LIG 1 5.383 -11.133 -4.973 0.00 0.00 -0.079 S ATOM 10 C LIG 1 5.367 -11.206 -3.262 0.00 0.00 +0.037 A ATOM 11 C LIG 1 5.343 -9.953 -2.692 0.00 0.00 +0.024 A BRANCH 8 12 ATOM 12 C LIG 1 5.359 -8.572 -6.233 0.00 0.00 +0.395 C ATOM 13 O LIG 1 5.338 -7.324 -6.072 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 5.379 -9.204 -7.321 0.00 0.00 -0.240 OA ENDBRANCH 8 12 ENDBRANCH 5 7 BRANCH 1 15 ATOM 15 C LIG 1 5.257 -4.643 -1.109 0.00 0.00 +0.143 C BRANCH 15 21 ATOM 16 C LIG 1 -0.580 -3.966 1.710 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -0.049 -3.380 0.560 0.00 0.00 +0.000 A ATOM 18 C LIG 1 1.256 -3.683 0.139 0.00 0.00 -0.000 A ATOM 19 C LIG 1 2.033 -4.592 0.895 0.00 0.00 -0.000 A ATOM 20 C LIG 1 3.338 -4.895 0.474 0.00 0.00 -0.003 A ATOM 21 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 -0.001 A ATOM 22 C LIG 1 3.105 -3.416 -1.419 0.00 0.00 -0.003 A ATOM 23 C LIG 1 1.483 -5.172 2.050 0.00 0.00 +0.000 A ATOM 24 C LIG 1 1.806 -3.104 -1.016 0.00 0.00 -0.000 A ATOM 25 C LIG 1 0.184 -4.860 2.454 0.00 0.00 +0.000 A ENDBRANCH 15 21 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 3347 REMARK Name = DCSD004909 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.665 -3.291 -1.012 0.00 0.00 -0.182 N ATOM 2 H LIG 1 2.762 -3.208 -1.471 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.451 -4.418 -1.286 0.00 0.00 +0.344 C ATOM 4 O LIG 1 5.555 -4.603 -0.779 0.00 0.00 -0.249 OA ATOM 5 N LIG 1 3.799 -5.258 -2.192 0.00 0.00 -0.160 N ATOM 6 H LIG 1 2.885 -4.952 -2.516 0.00 0.00 +0.000 HD ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 4.255 -6.489 -2.719 0.00 0.00 +0.088 A ATOM 8 C LIG 1 3.538 -7.250 -3.615 0.00 0.00 +0.125 A ATOM 9 S LIG 1 4.371 -8.679 -4.057 0.00 0.00 -0.079 S ATOM 10 C LIG 1 5.697 -8.282 -3.048 0.00 0.00 +0.037 A ATOM 11 C LIG 1 5.506 -7.087 -2.390 0.00 0.00 +0.024 A BRANCH 8 12 ATOM 12 C LIG 1 2.154 -6.885 -4.170 0.00 0.00 +0.395 C ATOM 13 O LIG 1 1.657 -5.803 -3.760 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 1.647 -7.701 -4.983 0.00 0.00 -0.240 OA ENDBRANCH 8 12 ENDBRANCH 5 7 BRANCH 1 15 ATOM 15 C LIG 1 4.075 -2.243 -0.111 0.00 0.00 +0.143 C BRANCH 15 17 ATOM 16 C LIG 1 6.219 -1.242 -0.918 0.00 0.00 -0.000 A ATOM 17 C LIG 1 4.831 -1.162 -0.806 0.00 0.00 -0.000 A ATOM 18 C LIG 1 4.149 -0.069 -1.342 0.00 0.00 -0.000 A ATOM 19 C LIG 1 4.856 0.943 -1.992 0.00 0.00 +0.029 A ATOM 20 C LIG 1 6.244 0.863 -2.104 0.00 0.00 +0.140 A ATOM 21 F LIG 1 6.923 1.837 -2.725 0.00 0.00 -0.204 F ATOM 22 C LIG 1 6.926 -0.229 -1.567 0.00 0.00 +0.029 A ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 3348 REMARK Name = DCSD004910 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.545 -2.250 2.805 0.00 0.00 -0.160 N ATOM 2 H LIG 1 -4.823 -2.352 2.096 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -5.465 -1.111 3.612 0.00 0.00 +0.344 C ATOM 4 O LIG 1 -6.232 -0.803 4.521 0.00 0.00 -0.249 OA ATOM 5 N LIG 1 -4.361 -0.328 3.249 0.00 0.00 -0.185 N ATOM 6 H LIG 1 -3.771 -0.649 2.484 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -7.596 -3.323 3.774 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -6.509 -3.283 2.854 0.00 0.00 +0.088 A ATOM 9 C LIG 1 -6.503 -4.374 2.013 0.00 0.00 +0.125 A ATOM 10 S LIG 1 -7.804 -5.440 2.334 0.00 0.00 -0.079 S ATOM 11 C LIG 1 -8.380 -4.443 3.601 0.00 0.00 +0.037 A BRANCH 9 12 ATOM 12 C LIG 1 -5.466 -4.630 0.911 0.00 0.00 +0.395 C ATOM 13 O LIG 1 -4.561 -3.763 0.785 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 -5.617 -5.683 0.238 0.00 0.00 -0.240 OA ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 5 15 ATOM 15 C LIG 1 -4.020 0.908 3.902 0.00 0.00 +0.140 C BRANCH 15 16 ATOM 16 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.142 C BRANCH 16 17 ATOM 17 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.167 N ATOM 18 H LIG 1 -1.069 0.718 4.408 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -1.610 -1.261 4.620 0.00 0.00 +0.421 C ATOM 20 O LIG 1 -2.427 -2.130 4.906 0.00 0.00 -0.225 OA BRANCH 19 21 ATOM 21 O LIG 1 -0.332 -1.509 4.199 0.00 0.00 -0.441 OA BRANCH 21 22 ATOM 22 C LIG 1 0.038 -2.884 4.098 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -0.086 -3.524 5.480 0.00 0.00 +0.044 C ATOM 24 C LIG 1 1.484 -2.937 3.609 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -0.893 -3.566 3.096 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 7 ENDMDL MODEL 3349 REMARK Name = DCSD004911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.102 -1.565 -2.582 0.00 0.00 -0.182 N ATOM 2 H LIG 1 3.494 -0.764 -2.738 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.624 -2.232 -3.699 0.00 0.00 +0.344 C ATOM 4 O LIG 1 5.366 -3.208 -3.607 0.00 0.00 -0.249 OA ATOM 5 N LIG 1 4.181 -1.631 -4.880 0.00 0.00 -0.160 N ATOM 6 H LIG 1 3.568 -0.826 -4.775 0.00 0.00 +0.000 HD ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 4.482 -2.004 -6.210 0.00 0.00 +0.088 A ATOM 8 C LIG 1 3.997 -1.343 -7.317 0.00 0.00 +0.125 A ATOM 9 S LIG 1 4.551 -2.043 -8.778 0.00 0.00 -0.079 S ATOM 10 C LIG 1 5.444 -3.234 -7.932 0.00 0.00 +0.037 A ATOM 11 C LIG 1 5.320 -3.099 -6.566 0.00 0.00 +0.024 A BRANCH 8 12 ATOM 12 C LIG 1 3.069 -0.121 -7.276 0.00 0.00 +0.395 C ATOM 13 O LIG 1 2.739 0.290 -6.133 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 2.725 0.355 -8.390 0.00 0.00 -0.240 OA ENDBRANCH 8 12 ENDBRANCH 5 7 BRANCH 1 15 ATOM 15 C LIG 1 4.383 -1.956 -1.226 0.00 0.00 +0.143 C BRANCH 15 20 ATOM 16 C LIG 1 -0.532 -2.052 0.389 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -0.071 -3.366 0.476 0.00 0.00 +0.000 A ATOM 18 C LIG 1 1.245 -3.689 0.107 0.00 0.00 -0.000 A ATOM 19 C LIG 1 2.105 -2.666 -0.357 0.00 0.00 -0.002 A ATOM 20 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 -0.001 A ATOM 21 C LIG 1 3.882 -4.304 -0.639 0.00 0.00 -0.003 A ATOM 22 C LIG 1 3.036 -5.310 -0.182 0.00 0.00 -0.000 A ATOM 23 C LIG 1 1.624 -1.349 -0.439 0.00 0.00 -0.000 A ATOM 24 C LIG 1 1.726 -5.006 0.189 0.00 0.00 +0.000 A ATOM 25 C LIG 1 0.314 -1.046 -0.068 0.00 0.00 +0.000 A ENDBRANCH 15 20 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 3350 REMARK Name = DCSD004912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.571 4.299 2.099 0.00 0.00 -0.160 N ATOM 2 H LIG 1 4.746 4.786 1.759 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 5.361 3.035 2.657 0.00 0.00 +0.344 C ATOM 4 O LIG 1 6.218 2.288 3.123 0.00 0.00 -0.249 OA ATOM 5 N LIG 1 4.014 2.740 2.607 0.00 0.00 -0.184 N ATOM 6 H LIG 1 3.386 3.406 2.211 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 8.061 4.477 2.361 0.00 0.00 +0.024 A ATOM 8 C LIG 1 6.797 4.988 1.949 0.00 0.00 +0.088 A ATOM 9 C LIG 1 6.905 6.241 1.385 0.00 0.00 +0.125 A ATOM 10 S LIG 1 8.525 6.795 1.355 0.00 0.00 -0.079 S ATOM 11 C LIG 1 9.087 5.357 2.097 0.00 0.00 +0.037 A BRANCH 9 12 ATOM 12 C LIG 1 5.730 7.066 0.842 0.00 0.00 +0.395 C ATOM 13 O LIG 1 4.591 6.536 0.928 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 6.016 8.193 0.361 0.00 0.00 -0.240 OA ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 5 15 ATOM 15 C LIG 1 3.475 1.462 3.126 0.00 0.00 +0.149 C BRANCH 15 16 ATOM 16 C LIG 1 3.469 0.425 2.018 0.00 0.00 +0.168 C BRANCH 16 17 ATOM 17 O LIG 1 4.790 0.250 1.528 0.00 0.00 -0.329 OA BRANCH 17 18 ATOM 18 C LIG 1 4.832 -0.713 0.479 0.00 0.00 +0.235 C ATOM 19 O LIG 1 4.340 -0.195 -0.760 0.00 0.00 -0.331 OA ATOM 20 C LIG 1 5.136 0.865 -1.288 0.00 0.00 +0.145 C ATOM 21 C LIG 1 6.564 0.405 -1.544 0.00 0.00 +0.032 C ATOM 22 C LIG 1 7.178 -0.175 -0.276 0.00 0.00 +0.008 C ATOM 23 C LIG 1 6.259 -1.237 0.320 0.00 0.00 +0.061 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 6 ENDMDL MODEL 3351 REMARK Name = DCSD004913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.113 -1.867 7.154 0.00 0.00 -0.160 N ATOM 2 H LIG 1 0.438 -0.952 7.455 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.834 -1.883 6.126 0.00 0.00 +0.344 C ATOM 4 O LIG 1 -1.352 -2.877 5.622 0.00 0.00 -0.249 OA ATOM 5 N LIG 1 -1.140 -0.576 5.715 0.00 0.00 -0.175 N ATOM 6 H LIG 1 -0.669 0.200 6.181 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.351 -4.333 7.559 0.00 0.00 +0.024 A ATOM 8 C LIG 1 0.676 -2.973 7.833 0.00 0.00 +0.088 A ATOM 9 C LIG 1 1.606 -2.856 8.842 0.00 0.00 +0.125 A ATOM 10 S LIG 1 2.083 -4.382 9.455 0.00 0.00 -0.079 S ATOM 11 C LIG 1 1.045 -5.204 8.370 0.00 0.00 +0.037 A BRANCH 9 12 ATOM 12 C LIG 1 2.166 -1.530 9.375 0.00 0.00 +0.395 C ATOM 13 O LIG 1 1.726 -0.483 8.833 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 3.011 -1.616 10.304 0.00 0.00 -0.240 OA ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 5 15 ATOM 15 C LIG 1 -2.080 -0.274 4.674 0.00 0.00 +0.226 C BRANCH 15 16 ATOM 16 C LIG 1 -1.449 -0.205 3.304 0.00 0.00 +0.339 C ATOM 17 O LIG 1 -2.105 0.035 2.295 0.00 0.00 -0.248 OA BRANCH 16 18 ATOM 18 O LIG 1 -0.107 -0.436 3.334 0.00 0.00 -0.455 OA BRANCH 18 19 ATOM 19 C LIG 1 0.563 -0.389 2.073 0.00 0.00 +0.136 C ATOM 20 C LIG 1 -0.035 -1.462 1.164 0.00 0.00 +0.044 C ATOM 21 C LIG 1 2.043 -0.664 2.328 0.00 0.00 +0.044 C ATOM 22 C LIG 1 0.370 1.003 1.472 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 6 ENDMDL MODEL 3352 REMARK Name = DCSD004914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.771 -1.075 0.324 0.00 0.00 -0.160 N ATOM 2 H LIG 1 5.630 -0.110 0.036 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.768 -1.982 -0.031 0.00 0.00 +0.344 C ATOM 4 O LIG 1 4.745 -3.184 0.220 0.00 0.00 -0.249 OA ATOM 5 N LIG 1 3.779 -1.312 -0.722 0.00 0.00 -0.187 N ATOM 6 H LIG 1 3.878 -0.331 -0.882 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 7.342 -2.620 1.527 0.00 0.00 +0.024 A ATOM 8 C LIG 1 6.963 -1.336 1.038 0.00 0.00 +0.088 A ATOM 9 C LIG 1 7.896 -0.370 1.345 0.00 0.00 +0.125 A ATOM 10 S LIG 1 9.222 -1.012 2.218 0.00 0.00 -0.079 S ATOM 11 C LIG 1 8.550 -2.587 2.188 0.00 0.00 +0.037 A BRANCH 9 12 ATOM 12 C LIG 1 7.787 1.113 0.964 0.00 0.00 +0.395 C ATOM 13 O LIG 1 6.758 1.448 0.321 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 8.737 1.853 1.329 0.00 0.00 -0.240 OA ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 5 15 ATOM 15 C LIG 1 2.576 -2.006 -1.233 0.00 0.00 +0.117 C BRANCH 15 16 ATOM 16 C LIG 1 1.438 -2.005 -0.205 0.00 0.00 +0.022 C ATOM 17 C LIG 1 0.239 -2.830 -0.675 0.00 0.00 +0.002 C ATOM 18 C LIG 1 1.002 -0.590 0.177 0.00 0.00 +0.002 C ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 4 ENDMDL MODEL 3353 REMARK Name = DCSD004915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.523 -1.811 -3.886 0.00 0.00 -0.160 N ATOM 2 H LIG 1 -0.297 -1.238 -4.066 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.951 -1.884 -2.557 0.00 0.00 +0.344 C ATOM 4 O LIG 1 1.913 -2.517 -2.131 0.00 0.00 -0.249 OA ATOM 5 N LIG 1 0.116 -1.118 -1.737 0.00 0.00 -0.177 N ATOM 6 H LIG 1 -0.660 -0.623 -2.164 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 2.244 -3.281 -4.973 0.00 0.00 +0.024 A ATOM 8 C LIG 1 1.095 -2.439 -5.017 0.00 0.00 +0.088 A ATOM 9 C LIG 1 0.602 -2.304 -6.296 0.00 0.00 +0.125 A ATOM 10 S LIG 1 1.522 -3.190 -7.436 0.00 0.00 -0.079 S ATOM 11 C LIG 1 2.585 -3.757 -6.220 0.00 0.00 +0.037 A BRANCH 9 12 ATOM 12 C LIG 1 -0.625 -1.466 -6.683 0.00 0.00 +0.395 C ATOM 13 O LIG 1 -1.208 -0.866 -5.742 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 -0.931 -1.458 -7.903 0.00 0.00 -0.240 OA ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 5 15 ATOM 15 C LIG 1 0.307 -0.999 -0.309 0.00 0.00 +0.205 C BRANCH 15 16 ATOM 16 C LIG 1 1.210 0.176 -0.012 0.00 0.00 +0.283 C ATOM 17 O LIG 1 1.739 0.870 -0.877 0.00 0.00 -0.270 OA ATOM 18 N LIG 1 1.417 0.349 1.339 0.00 0.00 -0.086 N ATOM 19 H LIG 1 2.000 1.093 1.710 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 0.986 -0.272 2.016 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 4 ENDMDL MODEL 3354 REMARK Name = DCSD004916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.279 -5.538 -2.238 0.00 0.00 -0.182 N ATOM 2 H LIG 1 5.281 -5.137 -3.173 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 5.297 -6.933 -2.111 0.00 0.00 +0.344 C ATOM 4 O LIG 1 5.297 -7.506 -1.025 0.00 0.00 -0.249 OA ATOM 5 N LIG 1 5.316 -7.536 -3.372 0.00 0.00 -0.154 N ATOM 6 H LIG 1 5.314 -6.910 -4.173 0.00 0.00 +0.000 HD ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 5.337 -8.918 -3.672 0.00 0.00 +0.111 A ATOM 8 S LIG 1 5.343 -9.998 -2.343 0.00 0.00 -0.070 S ATOM 9 C LIG 1 5.372 -11.360 -3.379 0.00 0.00 +0.037 A ATOM 10 C LIG 1 5.377 -10.998 -4.708 0.00 0.00 +0.015 A ATOM 11 C LIG 1 5.357 -9.584 -4.878 0.00 0.00 +0.102 A BRANCH 11 12 ATOM 12 C LIG 1 5.356 -8.897 -6.244 0.00 0.00 +0.390 C ATOM 13 O LIG 1 5.336 -7.636 -6.240 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 5.376 -9.653 -7.254 0.00 0.00 -0.240 OA ENDBRANCH 11 12 ENDBRANCH 5 7 BRANCH 1 15 ATOM 15 C LIG 1 5.257 -4.643 -1.109 0.00 0.00 +0.143 C BRANCH 15 21 ATOM 16 C LIG 1 -0.580 -3.966 1.710 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -0.049 -3.380 0.560 0.00 0.00 +0.000 A ATOM 18 C LIG 1 1.256 -3.683 0.139 0.00 0.00 -0.000 A ATOM 19 C LIG 1 2.033 -4.592 0.895 0.00 0.00 -0.000 A ATOM 20 C LIG 1 3.338 -4.895 0.474 0.00 0.00 -0.003 A ATOM 21 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 -0.001 A ATOM 22 C LIG 1 3.105 -3.416 -1.419 0.00 0.00 -0.003 A ATOM 23 C LIG 1 1.483 -5.172 2.050 0.00 0.00 +0.000 A ATOM 24 C LIG 1 1.806 -3.104 -1.016 0.00 0.00 -0.000 A ATOM 25 C LIG 1 0.184 -4.860 2.454 0.00 0.00 +0.000 A ENDBRANCH 15 21 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 3355 REMARK Name = DCSD004917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.665 -3.291 -1.012 0.00 0.00 -0.182 N ATOM 2 H LIG 1 2.762 -3.208 -1.471 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.451 -4.418 -1.286 0.00 0.00 +0.344 C ATOM 4 O LIG 1 5.555 -4.603 -0.779 0.00 0.00 -0.249 OA ATOM 5 N LIG 1 3.799 -5.258 -2.192 0.00 0.00 -0.154 N ATOM 6 H LIG 1 2.885 -4.952 -2.516 0.00 0.00 +0.000 HD ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 4.255 -6.489 -2.719 0.00 0.00 +0.111 A ATOM 8 S LIG 1 5.793 -7.030 -2.194 0.00 0.00 -0.070 S ATOM 9 C LIG 1 5.686 -8.441 -3.158 0.00 0.00 +0.037 A ATOM 10 C LIG 1 4.503 -8.497 -3.863 0.00 0.00 +0.015 A ATOM 11 C LIG 1 3.675 -7.366 -3.608 0.00 0.00 +0.102 A BRANCH 11 12 ATOM 12 C LIG 1 2.304 -7.162 -4.253 0.00 0.00 +0.390 C ATOM 13 O LIG 1 1.682 -6.112 -3.932 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 1.916 -8.060 -5.048 0.00 0.00 -0.240 OA ENDBRANCH 11 12 ENDBRANCH 5 7 BRANCH 1 15 ATOM 15 C LIG 1 4.075 -2.243 -0.111 0.00 0.00 +0.143 C BRANCH 15 17 ATOM 16 C LIG 1 6.219 -1.242 -0.918 0.00 0.00 -0.000 A ATOM 17 C LIG 1 4.831 -1.162 -0.806 0.00 0.00 -0.000 A ATOM 18 C LIG 1 4.149 -0.069 -1.342 0.00 0.00 -0.000 A ATOM 19 C LIG 1 4.856 0.943 -1.992 0.00 0.00 +0.029 A ATOM 20 C LIG 1 6.244 0.863 -2.104 0.00 0.00 +0.140 A ATOM 21 F LIG 1 6.923 1.837 -2.725 0.00 0.00 -0.204 F ATOM 22 C LIG 1 6.926 -0.229 -1.567 0.00 0.00 +0.029 A ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 3356 REMARK Name = DCSD004918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.545 -2.250 2.805 0.00 0.00 -0.154 N ATOM 2 H LIG 1 -4.823 -2.352 2.096 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -5.465 -1.111 3.612 0.00 0.00 +0.344 C ATOM 4 O LIG 1 -6.232 -0.803 4.521 0.00 0.00 -0.249 OA ATOM 5 N LIG 1 -4.361 -0.328 3.249 0.00 0.00 -0.185 N ATOM 6 H LIG 1 -3.771 -0.649 2.484 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -7.783 -5.195 2.501 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -6.652 -4.427 2.099 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -6.509 -3.283 2.854 0.00 0.00 +0.111 A ATOM 10 S LIG 1 -7.735 -3.139 4.041 0.00 0.00 -0.070 S ATOM 11 C LIG 1 -8.461 -4.610 3.547 0.00 0.00 +0.037 A BRANCH 8 12 ATOM 12 C LIG 1 -5.715 -4.834 0.962 0.00 0.00 +0.390 C ATOM 13 O LIG 1 -4.754 -4.053 0.718 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 -5.985 -5.914 0.369 0.00 0.00 -0.240 OA ENDBRANCH 8 12 ENDBRANCH 1 9 BRANCH 5 15 ATOM 15 C LIG 1 -4.020 0.908 3.902 0.00 0.00 +0.140 C BRANCH 15 16 ATOM 16 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.142 C BRANCH 16 17 ATOM 17 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.167 N ATOM 18 H LIG 1 -1.069 0.718 4.408 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -1.610 -1.261 4.620 0.00 0.00 +0.421 C ATOM 20 O LIG 1 -2.427 -2.130 4.906 0.00 0.00 -0.225 OA BRANCH 19 21 ATOM 21 O LIG 1 -0.332 -1.509 4.199 0.00 0.00 -0.441 OA BRANCH 21 22 ATOM 22 C LIG 1 0.038 -2.884 4.098 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -0.086 -3.524 5.480 0.00 0.00 +0.044 C ATOM 24 C LIG 1 1.484 -2.937 3.609 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -0.893 -3.566 3.096 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 7 ENDMDL MODEL 3357 REMARK Name = DCSD004919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.523 -1.811 -3.886 0.00 0.00 -0.154 N ATOM 2 H LIG 1 -0.297 -1.238 -4.066 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.951 -1.884 -2.557 0.00 0.00 +0.344 C ATOM 4 O LIG 1 1.913 -2.517 -2.131 0.00 0.00 -0.249 OA ATOM 5 N LIG 1 0.116 -1.118 -1.737 0.00 0.00 -0.177 N ATOM 6 H LIG 1 -0.660 -0.623 -2.164 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 1.606 -3.203 -7.152 0.00 0.00 +0.015 A ATOM 8 C LIG 1 0.734 -2.415 -6.346 0.00 0.00 +0.102 A ATOM 9 C LIG 1 1.095 -2.439 -5.017 0.00 0.00 +0.111 A ATOM 10 S LIG 1 2.479 -3.410 -4.745 0.00 0.00 -0.070 S ATOM 11 C LIG 1 2.600 -3.800 -6.407 0.00 0.00 +0.037 A BRANCH 8 12 ATOM 12 C LIG 1 -0.459 -1.638 -6.904 0.00 0.00 +0.390 C ATOM 13 O LIG 1 -1.143 -0.984 -6.070 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 -0.652 -1.720 -8.147 0.00 0.00 -0.240 OA ENDBRANCH 8 12 ENDBRANCH 1 9 BRANCH 5 15 ATOM 15 C LIG 1 0.307 -0.999 -0.309 0.00 0.00 +0.205 C BRANCH 15 16 ATOM 16 C LIG 1 1.210 0.176 -0.012 0.00 0.00 +0.283 C ATOM 17 O LIG 1 1.739 0.870 -0.877 0.00 0.00 -0.270 OA ATOM 18 N LIG 1 1.417 0.349 1.339 0.00 0.00 -0.086 N ATOM 19 H LIG 1 2.000 1.093 1.710 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 0.986 -0.272 2.016 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 4 ENDMDL MODEL 3358 REMARK Name = DCSD004920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.571 4.299 2.099 0.00 0.00 -0.154 N ATOM 2 H LIG 1 4.746 4.786 1.759 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 5.361 3.035 2.657 0.00 0.00 +0.344 C ATOM 4 O LIG 1 6.218 2.288 3.123 0.00 0.00 -0.249 OA ATOM 5 N LIG 1 4.014 2.740 2.607 0.00 0.00 -0.184 N ATOM 6 H LIG 1 3.386 3.406 2.211 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 8.473 6.526 1.470 0.00 0.00 +0.015 A ATOM 8 C LIG 1 7.082 6.226 1.414 0.00 0.00 +0.102 A ATOM 9 C LIG 1 6.797 4.988 1.949 0.00 0.00 +0.111 A ATOM 10 S LIG 1 8.204 4.194 2.515 0.00 0.00 -0.070 S ATOM 11 C LIG 1 9.200 5.506 2.045 0.00 0.00 +0.037 A BRANCH 8 12 ATOM 12 C LIG 1 6.036 7.174 0.826 0.00 0.00 +0.390 C ATOM 13 O LIG 1 4.840 6.774 0.843 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 6.463 8.273 0.376 0.00 0.00 -0.240 OA ENDBRANCH 8 12 ENDBRANCH 1 9 BRANCH 5 15 ATOM 15 C LIG 1 3.475 1.462 3.126 0.00 0.00 +0.149 C BRANCH 15 16 ATOM 16 C LIG 1 3.469 0.425 2.018 0.00 0.00 +0.168 C BRANCH 16 17 ATOM 17 O LIG 1 4.790 0.250 1.528 0.00 0.00 -0.329 OA BRANCH 17 18 ATOM 18 C LIG 1 4.832 -0.713 0.479 0.00 0.00 +0.235 C ATOM 19 O LIG 1 4.340 -0.195 -0.760 0.00 0.00 -0.331 OA ATOM 20 C LIG 1 5.136 0.865 -1.288 0.00 0.00 +0.145 C ATOM 21 C LIG 1 6.564 0.405 -1.544 0.00 0.00 +0.032 C ATOM 22 C LIG 1 7.178 -0.175 -0.276 0.00 0.00 +0.008 C ATOM 23 C LIG 1 6.259 -1.237 0.320 0.00 0.00 +0.061 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 6 ENDMDL MODEL 3359 REMARK Name = DCSD004921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.113 -1.867 7.154 0.00 0.00 -0.154 N ATOM 2 H LIG 1 0.438 -0.952 7.455 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.834 -1.883 6.126 0.00 0.00 +0.344 C ATOM 4 O LIG 1 -1.352 -2.877 5.622 0.00 0.00 -0.249 OA ATOM 5 N LIG 1 -1.140 -0.576 5.715 0.00 0.00 -0.175 N ATOM 6 H LIG 1 -0.669 0.200 6.181 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 1.884 -4.379 9.235 0.00 0.00 +0.015 A ATOM 8 C LIG 1 1.605 -3.036 8.848 0.00 0.00 +0.102 A ATOM 9 C LIG 1 0.676 -2.973 7.833 0.00 0.00 +0.111 A ATOM 10 S LIG 1 0.144 -4.527 7.350 0.00 0.00 -0.070 S ATOM 11 C LIG 1 1.158 -5.290 8.500 0.00 0.00 +0.037 A BRANCH 8 12 ATOM 12 C LIG 1 2.266 -1.817 9.491 0.00 0.00 +0.390 C ATOM 13 O LIG 1 1.922 -0.689 9.045 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 3.098 -2.048 10.411 0.00 0.00 -0.240 OA ENDBRANCH 8 12 ENDBRANCH 1 9 BRANCH 5 15 ATOM 15 C LIG 1 -2.080 -0.274 4.674 0.00 0.00 +0.226 C BRANCH 15 16 ATOM 16 C LIG 1 -1.449 -0.205 3.304 0.00 0.00 +0.339 C ATOM 17 O LIG 1 -2.105 0.035 2.295 0.00 0.00 -0.248 OA BRANCH 16 18 ATOM 18 O LIG 1 -0.107 -0.436 3.334 0.00 0.00 -0.455 OA BRANCH 18 19 ATOM 19 C LIG 1 0.563 -0.389 2.073 0.00 0.00 +0.136 C ATOM 20 C LIG 1 -0.035 -1.462 1.164 0.00 0.00 +0.044 C ATOM 21 C LIG 1 2.043 -0.664 2.328 0.00 0.00 +0.044 C ATOM 22 C LIG 1 0.370 1.003 1.472 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 6 ENDMDL MODEL 3360 REMARK Name = DCSD004922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.645 -1.614 3.315 0.00 0.00 -0.154 N ATOM 2 H LIG 1 4.521 -1.147 2.420 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 3.536 -1.635 4.164 0.00 0.00 +0.344 C ATOM 4 O LIG 1 3.478 -2.143 5.281 0.00 0.00 -0.249 OA ATOM 5 N LIG 1 2.446 -0.978 3.570 0.00 0.00 -0.175 N ATOM 6 H LIG 1 2.570 -0.580 2.639 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 8.142 -2.857 3.406 0.00 0.00 +0.015 A ATOM 8 C LIG 1 7.061 -2.184 2.765 0.00 0.00 +0.102 A ATOM 9 C LIG 1 5.927 -2.165 3.547 0.00 0.00 +0.111 A ATOM 10 S LIG 1 6.167 -2.956 5.047 0.00 0.00 -0.070 S ATOM 11 C LIG 1 7.792 -3.326 4.653 0.00 0.00 +0.037 A BRANCH 8 12 ATOM 12 C LIG 1 7.161 -1.562 1.373 0.00 0.00 +0.390 C ATOM 13 O LIG 1 6.122 -0.999 0.932 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 8.274 -1.666 0.788 0.00 0.00 -0.240 OA ENDBRANCH 8 12 ENDBRANCH 1 9 BRANCH 5 15 ATOM 15 C LIG 1 1.167 -0.838 4.204 0.00 0.00 +0.226 C BRANCH 15 16 ATOM 16 C LIG 1 0.224 -1.979 3.900 0.00 0.00 +0.340 C ATOM 17 O LIG 1 -0.911 -2.029 4.364 0.00 0.00 -0.248 OA BRANCH 16 18 ATOM 18 O LIG 1 0.781 -2.908 3.075 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 -0.053 -4.022 2.741 0.00 0.00 +0.256 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 5 ENDMDL MODEL 3361 REMARK Name = DCSD004923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.102 -1.565 -2.582 0.00 0.00 -0.182 N ATOM 2 H LIG 1 3.494 -0.764 -2.738 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.624 -2.232 -3.699 0.00 0.00 +0.344 C ATOM 4 O LIG 1 5.366 -3.208 -3.607 0.00 0.00 -0.249 OA ATOM 5 N LIG 1 4.181 -1.631 -4.880 0.00 0.00 -0.154 N ATOM 6 H LIG 1 3.568 -0.826 -4.775 0.00 0.00 +0.000 HD ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 4.482 -2.004 -6.210 0.00 0.00 +0.111 A ATOM 8 S LIG 1 5.515 -3.353 -6.419 0.00 0.00 -0.070 S ATOM 9 C LIG 1 5.436 -3.219 -8.124 0.00 0.00 +0.037 A ATOM 10 C LIG 1 4.640 -2.168 -8.523 0.00 0.00 +0.015 A ATOM 11 C LIG 1 4.087 -1.464 -7.415 0.00 0.00 +0.102 A BRANCH 11 12 ATOM 12 C LIG 1 3.164 -0.253 -7.558 0.00 0.00 +0.390 C ATOM 13 O LIG 1 2.750 0.268 -6.487 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 2.899 0.116 -8.735 0.00 0.00 -0.240 OA ENDBRANCH 11 12 ENDBRANCH 5 7 BRANCH 1 15 ATOM 15 C LIG 1 4.383 -1.956 -1.226 0.00 0.00 +0.143 C BRANCH 15 20 ATOM 16 C LIG 1 -0.532 -2.052 0.389 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -0.071 -3.366 0.476 0.00 0.00 +0.000 A ATOM 18 C LIG 1 1.245 -3.689 0.107 0.00 0.00 -0.000 A ATOM 19 C LIG 1 2.105 -2.666 -0.357 0.00 0.00 -0.002 A ATOM 20 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 -0.001 A ATOM 21 C LIG 1 3.882 -4.304 -0.639 0.00 0.00 -0.003 A ATOM 22 C LIG 1 3.036 -5.310 -0.182 0.00 0.00 -0.000 A ATOM 23 C LIG 1 1.624 -1.349 -0.439 0.00 0.00 -0.000 A ATOM 24 C LIG 1 1.726 -5.006 0.189 0.00 0.00 +0.000 A ATOM 25 C LIG 1 0.314 -1.046 -0.068 0.00 0.00 +0.000 A ENDBRANCH 15 20 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 3362 REMARK Name = DCSD004924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.862 -2.113 4.672 0.00 0.00 -0.182 N ATOM 2 H LIG 1 -0.073 -1.833 4.958 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.218 -3.462 4.789 0.00 0.00 +0.344 C ATOM 4 O LIG 1 2.324 -3.892 4.468 0.00 0.00 -0.249 OA ATOM 5 N LIG 1 0.153 -4.205 5.307 0.00 0.00 -0.154 N ATOM 6 H LIG 1 -0.697 -3.689 5.519 0.00 0.00 +0.000 HD ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.112 -5.593 5.575 0.00 0.00 +0.111 A ATOM 8 S LIG 1 1.529 -6.489 5.225 0.00 0.00 -0.070 S ATOM 9 C LIG 1 0.801 -7.947 5.751 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -0.493 -7.753 6.183 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -0.892 -6.389 6.080 0.00 0.00 +0.102 A BRANCH 11 12 ATOM 12 C LIG 1 -2.275 -5.881 6.489 0.00 0.00 +0.390 C ATOM 13 O LIG 1 -2.486 -4.646 6.343 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 -3.082 -6.742 6.934 0.00 0.00 -0.240 OA ENDBRANCH 11 12 ENDBRANCH 5 7 BRANCH 1 15 ATOM 15 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.143 C BRANCH 15 19 ATOM 16 C LIG 1 1.439 -0.626 -0.077 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.633 0.132 0.772 0.00 0.00 -0.000 A ATOM 18 C LIG 1 0.736 -0.022 2.155 0.00 0.00 -0.003 A ATOM 19 C LIG 1 1.645 -0.936 2.688 0.00 0.00 -0.001 A ATOM 20 C LIG 1 2.451 -1.695 1.839 0.00 0.00 -0.003 A ATOM 21 C LIG 1 2.348 -1.540 0.457 0.00 0.00 -0.000 A ENDBRANCH 15 19 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 3363 REMARK Name = DCSD004925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.252 0.080 2.749 0.00 0.00 -0.136 N ATOM 2 H LIG 1 3.862 0.846 3.024 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.471 0.299 1.631 0.00 0.00 +0.426 C ATOM 4 O LIG 1 1.668 -0.468 1.115 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.790 -2.673 5.179 0.00 0.00 +0.015 A ATOM 6 C LIG 1 4.058 -1.366 4.678 0.00 0.00 +0.102 A ATOM 7 C LIG 1 3.309 -1.078 3.558 0.00 0.00 +0.112 A ATOM 8 S LIG 1 2.288 -2.380 3.115 0.00 0.00 -0.070 S ATOM 9 C LIG 1 2.846 -3.334 4.423 0.00 0.00 +0.037 A BRANCH 6 10 ATOM 10 C LIG 1 5.062 -0.406 5.316 0.00 0.00 +0.390 C ATOM 11 O LIG 1 5.196 0.719 4.761 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 5.667 -0.825 6.341 0.00 0.00 -0.240 OA ENDBRANCH 6 10 ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 O LIG 1 2.724 1.560 1.146 0.00 0.00 -0.433 OA BRANCH 13 14 ATOM 14 C LIG 1 1.998 1.950 -0.013 0.00 0.00 +0.210 C BRANCH 14 15 ATOM 15 C LIG 1 2.394 3.371 -0.422 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.568 3.829 -1.622 0.00 0.00 +0.004 C ATOM 17 C LIG 1 3.889 3.463 -0.739 0.00 0.00 +0.004 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 3364 REMARK Name = DCSD004926 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.198 -3.411 4.508 0.00 0.00 +0.426 C ATOM 2 O LIG 1 1.125 -3.710 3.998 0.00 0.00 -0.224 OA ATOM 3 N LIG 1 3.155 -4.264 5.023 0.00 0.00 -0.136 N ATOM 4 H LIG 1 3.986 -3.821 5.407 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 3.122 -5.676 5.083 0.00 0.00 +0.112 A ATOM 6 S LIG 1 1.730 -6.443 4.445 0.00 0.00 -0.070 S ATOM 7 C LIG 1 2.344 -7.995 4.830 0.00 0.00 +0.037 A ATOM 8 C LIG 1 3.581 -7.927 5.431 0.00 0.00 +0.015 A ATOM 9 C LIG 1 4.032 -6.584 5.578 0.00 0.00 +0.102 A BRANCH 9 10 ATOM 10 C LIG 1 5.372 -6.207 6.210 0.00 0.00 +0.390 C ATOM 11 O LIG 1 5.639 -4.976 6.272 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 6.091 -7.161 6.615 0.00 0.00 -0.240 OA ENDBRANCH 9 10 ENDBRANCH 3 5 BRANCH 1 13 ATOM 13 O LIG 1 2.628 -2.114 4.650 0.00 0.00 -0.428 OA BRANCH 13 14 ATOM 14 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.237 C BRANCH 14 18 ATOM 15 C LIG 1 3.528 2.739 4.828 0.00 0.00 +0.000 A ATOM 16 C LIG 1 3.770 2.054 3.637 0.00 0.00 -0.000 A ATOM 17 C LIG 1 3.192 0.803 3.422 0.00 0.00 -0.001 A ATOM 18 C LIG 1 2.372 0.237 4.397 0.00 0.00 +0.021 A ATOM 19 C LIG 1 2.130 0.921 5.588 0.00 0.00 -0.001 A ATOM 20 C LIG 1 2.707 2.172 5.804 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 3365 REMARK Name = DCSD004927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.252 0.080 2.749 0.00 0.00 -0.142 N ATOM 2 H LIG 1 3.862 0.846 3.024 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.471 0.299 1.631 0.00 0.00 +0.425 C ATOM 4 O LIG 1 1.668 -0.468 1.115 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 2.532 -2.252 3.334 0.00 0.00 +0.024 A ATOM 6 C LIG 1 3.309 -1.078 3.558 0.00 0.00 +0.090 A ATOM 7 C LIG 1 4.125 -1.200 4.661 0.00 0.00 +0.125 A ATOM 8 S LIG 1 3.954 -2.725 5.421 0.00 0.00 -0.079 S ATOM 9 C LIG 1 2.785 -3.226 4.275 0.00 0.00 +0.037 A BRANCH 7 10 ATOM 10 C LIG 1 5.084 -0.116 5.171 0.00 0.00 +0.395 C ATOM 11 O LIG 1 5.109 0.958 4.515 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 5.754 -0.403 6.197 0.00 0.00 -0.240 OA ENDBRANCH 7 10 ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 O LIG 1 2.724 1.560 1.146 0.00 0.00 -0.433 OA BRANCH 13 14 ATOM 14 C LIG 1 1.998 1.950 -0.013 0.00 0.00 +0.210 C BRANCH 14 15 ATOM 15 C LIG 1 2.394 3.371 -0.422 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.568 3.829 -1.622 0.00 0.00 +0.004 C ATOM 17 C LIG 1 3.889 3.463 -0.739 0.00 0.00 +0.004 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 3366 REMARK Name = DCSD004928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.645 -3.882 2.040 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.232 -3.650 2.337 0.00 0.00 -0.213 NA ATOM 3 H LIG 1 3.698 -4.472 2.037 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 C LIG 1 4.019 -3.407 3.741 0.00 0.00 +0.118 C BRANCH 4 7 ATOM 5 C LIG 1 0.493 -3.945 4.984 0.00 0.00 -0.000 A ATOM 6 C LIG 1 1.837 -4.162 4.678 0.00 0.00 +0.000 A ATOM 7 C LIG 1 2.583 -3.157 4.061 0.00 0.00 +0.029 A ATOM 8 C LIG 1 1.985 -1.936 3.751 0.00 0.00 +0.136 A ATOM 9 C LIG 1 0.641 -1.719 4.057 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -0.104 -2.724 4.673 0.00 0.00 +0.003 A BRANCH 8 11 ATOM 11 O LIG 1 2.699 -0.944 3.148 0.00 0.00 -0.472 OA ATOM 12 C LIG 1 2.009 0.272 2.867 0.00 0.00 +0.253 C ENDBRANCH 8 11 ENDBRANCH 4 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 13 ATOM 13 C LIG 1 5.901 -4.109 0.552 0.00 0.00 +0.048 C BRANCH 13 14 ATOM 14 C LIG 1 7.353 -4.377 0.239 0.00 0.00 +0.016 A ATOM 15 C LIG 1 7.921 -5.622 0.507 0.00 0.00 +0.136 A ATOM 16 C LIG 1 9.264 -5.854 0.209 0.00 0.00 +0.051 A ATOM 17 C LIG 1 10.038 -4.841 -0.356 0.00 0.00 +0.095 A ATOM 18 CL LIG 1 11.696 -5.156 -0.714 0.00 0.00 -0.079 Cl ATOM 19 C LIG 1 9.470 -3.596 -0.625 0.00 0.00 +0.149 A ATOM 20 C LIG 1 8.127 -3.364 -0.327 0.00 0.00 +0.036 A BRANCH 15 21 ATOM 21 O LIG 1 7.178 -6.622 1.058 0.00 0.00 -0.472 OA ATOM 22 C LIG 1 7.839 -7.863 1.299 0.00 0.00 +0.253 C ENDBRANCH 15 21 BRANCH 19 23 ATOM 23 O LIG 1 10.203 -2.589 -1.177 0.00 0.00 -0.471 OA ATOM 24 C LIG 1 10.877 -1.711 -0.278 0.00 0.00 +0.253 C ENDBRANCH 19 23 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 8 ENDMDL MODEL 3367 REMARK Name = DCSD004929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.027 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.038 A ATOM 3 BR LIG 1 2.602 1.158 0.883 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.027 A ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.099 A ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT TORSDOF 0 ENDMDL MODEL 3368 REMARK Name = DCSD004930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.081 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.099 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.045 A ATOM 10 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.002 A ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -2.100 5.631 -1.540 0.00 0.00 +0.234 C ATOM 12 O LIG 1 -2.555 6.466 -2.322 0.00 0.00 -0.283 OA ENDBRANCH 9 11 TORSDOF 1 ENDMDL MODEL 3369 REMARK Name = DCSD004931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.003 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.195 C BRANCH 7 8 ATOM 8 S LIG 1 0.551 -2.294 4.655 0.00 0.00 +0.066 S ATOM 9 CL LIG 1 0.631 -2.517 6.708 0.00 0.00 +0.056 Cl ATOM 10 O LIG 1 -0.805 -1.775 4.412 0.00 0.00 -0.157 OA ATOM 11 O LIG 1 0.919 -3.625 4.144 0.00 0.00 -0.157 OA ENDBRANCH 7 8 ENDBRANCH 4 7 TORSDOF 2 ENDMDL MODEL 3370 REMARK Name = DCSD004932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.032 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.061 A ATOM 3 CL LIG 1 2.493 1.048 0.952 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.032 A ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.100 A ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT TORSDOF 0 ENDMDL MODEL 3371 REMARK Name = DCSD004933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -8.353 -2.888 0.328 0.00 0.00 +0.008 A ATOM 2 C LIG 1 -8.408 -2.779 1.717 0.00 0.00 +0.080 A ATOM 3 C LIG 1 -7.233 -2.623 2.452 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -6.002 -2.577 1.798 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -4.759 -2.409 2.610 0.00 0.00 +0.032 C ATOM 6 C LIG 1 -5.946 -2.687 0.408 0.00 0.00 +0.069 A ATOM 7 C LIG 1 -7.122 -2.842 -0.327 0.00 0.00 +0.017 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -4.707 -2.642 -0.275 0.00 0.00 -0.179 N ATOM 9 H LIG 1 -3.879 -2.527 0.305 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -4.491 -2.736 -1.646 0.00 0.00 +0.245 C ATOM 11 O LIG 1 -5.333 -2.897 -2.523 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -3.003 -2.641 -1.961 0.00 0.00 +0.087 C BRANCH 12 13 ATOM 13 C LIG 1 -2.677 -2.737 -3.450 0.00 0.00 +0.010 C ATOM 14 C LIG 1 -1.184 -2.638 -3.729 0.00 0.00 +0.001 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 6 8 BRANCH 2 15 ATOM 15 C LIG 1 -9.707 -2.828 2.408 0.00 0.00 +0.388 C ATOM 16 O LIG 1 -10.777 -2.972 1.705 0.00 0.00 -0.241 OA ATOM 17 O LIG 1 -9.731 -2.724 3.691 0.00 0.00 -0.241 OA ENDBRANCH 2 15 TORSDOF 4 ENDMDL MODEL 3372 REMARK Name = DCSD004934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.005 A ATOM 2 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.029 A ATOM 3 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.064 A ATOM 4 CL LIG 1 -2.001 5.883 -1.584 0.00 0.00 -0.082 Cl ATOM 5 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.226 A ATOM 7 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.211 NA ATOM 8 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.109 A ATOM 10 CL LIG 1 -2.741 -0.677 -0.216 0.00 0.00 -0.077 Cl ATOM 11 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.151 A ATOM 12 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.038 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 0.171 -0.210 0.069 0.00 0.00 -0.470 OA ATOM 14 C LIG 1 0.348 -0.460 1.462 0.00 0.00 +0.253 C ENDBRANCH 11 13 BRANCH 6 15 ATOM 15 O LIG 1 -6.036 2.885 -1.450 0.00 0.00 -0.455 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.593 1.594 -1.235 0.00 0.00 +0.234 C BRANCH 16 17 ATOM 17 C LIG 1 -8.072 1.651 -1.479 0.00 0.00 +0.021 A ATOM 18 C LIG 1 -8.608 1.112 -2.649 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -9.983 1.165 -2.876 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -10.823 1.757 -1.933 0.00 0.00 +0.139 A ATOM 21 C LIG 1 -10.288 2.296 -0.763 0.00 0.00 +0.037 A ATOM 22 C LIG 1 -8.913 2.243 -0.536 0.00 0.00 +0.002 A BRANCH 20 23 ATOM 23 O LIG 1 -12.165 1.807 -2.153 0.00 0.00 -0.471 OA ATOM 24 C LIG 1 -12.645 1.237 -3.370 0.00 0.00 +0.253 C ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 6 15 TORSDOF 5 ENDMDL MODEL 3373 REMARK Name = DCSD004935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.916 -2.250 2.726 0.00 0.00 -0.174 N ATOM 2 H LIG 1 4.420 -1.637 3.374 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.356 -3.585 2.679 0.00 0.00 +0.293 C ATOM 4 O LIG 1 3.861 -4.448 1.956 0.00 0.00 -0.266 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.050 A ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.075 A ATOM 8 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.028 A ATOM 9 C LIG 1 1.743 -1.094 4.171 0.00 0.00 +0.036 C ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.136 A ATOM 11 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A BRANCH 6 12 ATOM 12 C LIG 1 4.031 -2.222 -0.130 0.00 0.00 +0.175 C ATOM 13 O LIG 1 5.208 -1.879 -0.023 0.00 0.00 -0.291 OA ATOM 14 C LIG 1 3.711 -3.335 -1.083 0.00 0.00 +0.077 C ENDBRANCH 6 12 BRANCH 10 15 ATOM 15 O LIG 1 -0.298 0.082 2.595 0.00 0.00 -0.472 OA ATOM 16 C LIG 1 -1.310 0.666 1.778 0.00 0.00 +0.253 C ENDBRANCH 10 15 ENDBRANCH 1 7 BRANCH 3 17 ATOM 17 C LIG 1 5.455 -3.911 3.604 0.00 0.00 +0.166 A ATOM 18 S LIG 1 6.099 -5.500 3.665 0.00 0.00 -0.061 S ATOM 19 C LIG 1 7.194 -4.984 4.880 0.00 0.00 +0.060 A ATOM 20 C LIG 1 6.989 -3.647 5.149 0.00 0.00 +0.160 A ATOM 21 N LIG 1 5.992 -3.030 4.419 0.00 0.00 -0.230 NA BRANCH 20 22 ATOM 22 C LIG 1 7.735 -2.841 6.136 0.00 0.00 +0.435 C ATOM 23 F LIG 1 6.937 -2.309 7.114 0.00 0.00 -0.164 F ATOM 24 F LIG 1 8.397 -1.766 5.597 0.00 0.00 -0.164 F ATOM 25 F LIG 1 8.706 -3.537 6.812 0.00 0.00 -0.164 F ENDBRANCH 20 22 ENDBRANCH 3 17 TORSDOF 5 ENDMDL MODEL 3374 REMARK Name = DCSD004936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -8.404 -2.796 1.724 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -8.264 -3.368 0.460 0.00 0.00 +0.081 A ATOM 3 C LIG 1 -7.035 -3.313 -0.198 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -5.946 -2.687 0.408 0.00 0.00 +0.070 A ATOM 5 C LIG 1 -6.087 -2.115 1.673 0.00 0.00 -0.006 A ATOM 6 C LIG 1 -4.938 -1.437 2.346 0.00 0.00 +0.032 C ATOM 7 C LIG 1 -7.315 -2.170 2.331 0.00 0.00 -0.003 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 -4.707 -2.642 -0.275 0.00 0.00 -0.179 N ATOM 9 H LIG 1 -3.944 -2.174 0.209 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -4.412 -3.163 -1.531 0.00 0.00 +0.245 C ATOM 11 O LIG 1 -5.166 -3.780 -2.276 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -2.955 -2.896 -1.892 0.00 0.00 +0.087 C BRANCH 12 13 ATOM 13 C LIG 1 -2.547 -3.438 -3.260 0.00 0.00 +0.010 C ATOM 14 C LIG 1 -1.089 -3.154 -3.589 0.00 0.00 +0.001 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 4 8 BRANCH 2 15 ATOM 15 C LIG 1 -9.413 -4.028 -0.180 0.00 0.00 +0.388 C ATOM 16 O LIG 1 -10.536 -4.064 0.449 0.00 0.00 -0.241 OA ATOM 17 O LIG 1 -9.258 -4.548 -1.348 0.00 0.00 -0.241 OA ENDBRANCH 2 15 TORSDOF 4 ENDMDL MODEL 3375 REMARK Name = DCSD004937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -8.383 -2.767 1.765 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -8.262 -3.366 0.511 0.00 0.00 +0.077 A ATOM 3 C LIG 1 -7.045 -3.326 -0.167 0.00 0.00 +0.305 A ATOM 4 C LIG 1 -5.946 -2.687 0.408 0.00 0.00 +0.139 A ATOM 5 C LIG 1 -6.066 -2.087 1.662 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -4.909 -1.393 2.304 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -7.285 -2.128 2.341 0.00 0.00 -0.003 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 -4.707 -2.642 -0.275 0.00 0.00 -0.173 N ATOM 9 H LIG 1 -4.711 -2.183 -1.183 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -3.485 -3.152 0.152 0.00 0.00 +0.246 C ATOM 11 O LIG 1 -3.245 -3.721 1.212 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -2.403 -2.889 -0.888 0.00 0.00 +0.087 C BRANCH 12 13 ATOM 13 C LIG 1 -1.025 -3.420 -0.496 0.00 0.00 +0.010 C ATOM 14 C LIG 1 0.031 -3.141 -1.557 0.00 0.00 +0.001 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 4 8 BRANCH 3 15 ATOM 15 N LIG 1 -6.953 -3.946 -1.445 0.00 0.00 +0.082 N ATOM 16 O LIG 1 -6.617 -5.152 -1.510 0.00 0.00 +0.042 OA ATOM 17 O LIG 1 -7.212 -3.268 -2.466 0.00 0.00 -0.576 OA ENDBRANCH 3 15 TORSDOF 4 ENDMDL MODEL 3376 REMARK Name = DCSD004938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -7.116 -2.376 -0.285 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -5.946 -2.687 0.408 0.00 0.00 +0.069 A ATOM 3 C LIG 1 -6.007 -3.035 1.758 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -4.769 -3.373 2.524 0.00 0.00 +0.032 C ATOM 5 C LIG 1 -7.237 -3.072 2.413 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -8.407 -2.762 1.720 0.00 0.00 +0.034 A ATOM 7 BR LIG 1 -10.075 -2.813 2.607 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 -8.347 -2.414 0.370 0.00 0.00 +0.008 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 -4.707 -2.642 -0.275 0.00 0.00 -0.179 N ATOM 10 H LIG 1 -3.883 -2.877 0.274 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -4.485 -2.314 -1.609 0.00 0.00 +0.245 C ATOM 12 O LIG 1 -5.326 -2.022 -2.453 0.00 0.00 -0.273 OA BRANCH 11 13 ATOM 13 C LIG 1 -3.000 -2.389 -1.939 0.00 0.00 +0.087 C BRANCH 13 14 ATOM 14 C LIG 1 -2.669 -2.043 -3.389 0.00 0.00 +0.010 C ATOM 15 C LIG 1 -1.177 -2.128 -3.684 0.00 0.00 +0.001 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 3377 REMARK Name = DCSD004939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.916 -2.250 2.726 0.00 0.00 -0.172 N ATOM 2 H LIG 1 4.867 -1.950 2.491 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 3.805 -3.204 3.728 0.00 0.00 +0.325 C ATOM 4 O LIG 1 2.824 -3.733 4.222 0.00 0.00 -0.263 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 0.985 -1.847 0.512 0.00 0.00 +0.007 A ATOM 6 C LIG 1 2.020 -2.442 1.234 0.00 0.00 +0.050 A ATOM 7 C LIG 1 2.878 -1.654 2.000 0.00 0.00 +0.075 A ATOM 8 C LIG 1 2.702 -0.271 2.045 0.00 0.00 +0.028 A ATOM 9 C LIG 1 3.617 0.585 2.863 0.00 0.00 +0.036 C ATOM 10 C LIG 1 1.667 0.324 1.324 0.00 0.00 +0.136 A ATOM 11 C LIG 1 0.808 -0.465 0.557 0.00 0.00 +0.037 A BRANCH 6 12 ATOM 12 C LIG 1 2.173 -3.890 1.165 0.00 0.00 +0.175 C ATOM 13 O LIG 1 3.177 -4.473 0.757 0.00 0.00 -0.291 OA ATOM 14 C LIG 1 1.020 -4.729 1.632 0.00 0.00 +0.077 C ENDBRANCH 6 12 BRANCH 10 15 ATOM 15 O LIG 1 1.478 1.673 1.355 0.00 0.00 -0.472 OA ATOM 16 C LIG 1 0.396 2.193 0.586 0.00 0.00 +0.253 C ENDBRANCH 10 15 ENDBRANCH 1 7 BRANCH 3 17 ATOM 17 C LIG 1 5.141 -3.608 4.278 0.00 0.00 +0.325 C ATOM 18 O LIG 1 5.332 -3.403 5.465 0.00 0.00 -0.263 OA ATOM 19 N LIG 1 5.942 -4.178 3.311 0.00 0.00 -0.172 N ATOM 20 H LIG 1 5.558 -4.257 2.372 0.00 0.00 +0.000 HD BRANCH 19 21 ATOM 21 C LIG 1 7.257 -4.671 3.479 0.00 0.00 +0.075 A ATOM 22 C LIG 1 7.537 -6.012 3.214 0.00 0.00 +0.028 A ATOM 23 C LIG 1 6.455 -6.936 2.750 0.00 0.00 +0.036 C ATOM 24 C LIG 1 8.833 -6.500 3.381 0.00 0.00 +0.136 A ATOM 25 C LIG 1 9.849 -5.647 3.812 0.00 0.00 +0.037 A ATOM 26 C LIG 1 9.569 -4.306 4.076 0.00 0.00 +0.007 A ATOM 27 C LIG 1 8.273 -3.818 3.910 0.00 0.00 +0.050 A BRANCH 27 28 ATOM 28 C LIG 1 8.017 -2.412 4.198 0.00 0.00 +0.175 C ATOM 29 O LIG 1 7.586 -1.595 3.385 0.00 0.00 -0.291 OA ATOM 30 C LIG 1 8.294 -1.932 5.591 0.00 0.00 +0.077 C ENDBRANCH 27 28 BRANCH 24 31 ATOM 31 O LIG 1 9.126 -7.806 3.127 0.00 0.00 -0.472 OA ATOM 32 C LIG 1 10.478 -8.216 3.324 0.00 0.00 +0.253 C ENDBRANCH 24 31 ENDBRANCH 19 21 ENDBRANCH 3 17 TORSDOF 7 ENDMDL MODEL 3378 REMARK Name = DCSD004940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -8.356 -2.844 0.346 0.00 0.00 +0.009 A ATOM 2 C LIG 1 -8.397 -2.779 1.739 0.00 0.00 +0.064 A ATOM 3 CL LIG 1 -9.909 -2.834 2.559 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 -7.212 -2.668 2.466 0.00 0.00 +0.088 A ATOM 5 C LIG 1 -5.987 -2.622 1.801 0.00 0.00 +0.305 A ATOM 6 C LIG 1 -5.946 -2.687 0.408 0.00 0.00 +0.139 A ATOM 7 C LIG 1 -7.131 -2.798 -0.319 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -7.122 -2.869 -1.812 0.00 0.00 +0.033 C ENDROOT BRANCH 6 9 ATOM 9 N LIG 1 -4.707 -2.642 -0.275 0.00 0.00 -0.173 N ATOM 10 H LIG 1 -4.045 -3.382 -0.053 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -4.290 -1.703 -1.214 0.00 0.00 +0.246 C ATOM 12 O LIG 1 -4.926 -0.746 -1.643 0.00 0.00 -0.273 OA BRANCH 11 13 ATOM 13 C LIG 1 -2.883 -2.025 -1.703 0.00 0.00 +0.087 C BRANCH 13 14 ATOM 14 C LIG 1 -2.347 -1.040 -2.739 0.00 0.00 +0.010 C ATOM 15 C LIG 1 -0.941 -1.390 -3.206 0.00 0.00 +0.001 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 6 9 BRANCH 5 16 ATOM 16 N LIG 1 -4.794 -2.511 2.570 0.00 0.00 +0.082 N ATOM 17 O LIG 1 -4.355 -1.369 2.843 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 -4.219 -3.558 2.949 0.00 0.00 -0.576 OA ENDBRANCH 5 16 TORSDOF 4 ENDMDL MODEL 3379 REMARK Name = DCSD004941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.008 A ATOM 2 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.199 A ATOM 4 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.063 A ATOM 5 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.102 A ATOM 6 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.083 A ATOM 8 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -2.635 -0.466 -0.246 0.00 0.00 +0.036 C ATOM 10 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.136 A ATOM 11 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.037 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -6.106 2.831 -1.446 0.00 0.00 +0.102 A ATOM 13 N LIG 1 -6.689 3.658 -2.343 0.00 0.00 -0.244 NA ATOM 14 C LIG 1 -8.017 3.553 -2.536 0.00 0.00 +0.083 A ATOM 15 C LIG 1 -8.658 4.385 -3.450 0.00 0.00 +0.030 A ATOM 16 C LIG 1 -7.859 5.397 -4.216 0.00 0.00 +0.036 C ATOM 17 C LIG 1 -10.034 4.304 -3.675 0.00 0.00 +0.136 A ATOM 18 C LIG 1 -10.799 3.376 -2.979 0.00 0.00 +0.037 A ATOM 19 C LIG 1 -10.184 2.531 -2.059 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -8.800 2.613 -1.833 0.00 0.00 +0.057 A ATOM 21 C LIG 1 -8.155 1.775 -0.913 0.00 0.00 +0.199 A ATOM 22 C LIG 1 -6.787 1.881 -0.712 0.00 0.00 +0.063 A BRANCH 17 23 ATOM 23 O LIG 1 -10.645 5.127 -4.574 0.00 0.00 -0.472 OA ATOM 24 C LIG 1 -12.053 4.974 -4.739 0.00 0.00 +0.253 C ENDBRANCH 17 23 BRANCH 21 25 ATOM 25 O LIG 1 -8.844 0.841 -0.195 0.00 0.00 -0.286 OA ATOM 26 H LIG 1 -8.239 0.357 0.388 0.00 0.00 +0.000 HD ENDBRANCH 21 25 ENDBRANCH 5 12 BRANCH 3 27 ATOM 27 O LIG 1 -2.116 5.535 -1.522 0.00 0.00 -0.286 OA ATOM 28 H LIG 1 -2.780 6.200 -1.760 0.00 0.00 +0.000 HD ENDBRANCH 3 27 BRANCH 10 29 ATOM 29 O LIG 1 0.158 -0.217 0.070 0.00 0.00 -0.472 OA ATOM 30 C LIG 1 1.568 -0.070 0.225 0.00 0.00 +0.253 C ENDBRANCH 10 29 TORSDOF 5 ENDMDL MODEL 3380 REMARK Name = DCSD004942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.008 A ATOM 2 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.199 A ATOM 4 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.063 A ATOM 5 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.108 A ATOM 6 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.243 NA ATOM 7 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.083 A ATOM 8 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -2.635 -0.466 -0.245 0.00 0.00 +0.036 C ATOM 10 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.136 A ATOM 11 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.037 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -6.100 2.822 -1.444 0.00 0.00 +0.128 A ATOM 13 S LIG 1 -6.757 1.258 -1.183 0.00 0.00 -0.065 S ATOM 14 C LIG 1 -8.316 1.882 -1.530 0.00 0.00 +0.060 A ATOM 15 C LIG 1 -8.222 3.228 -1.819 0.00 0.00 +0.160 A ATOM 16 N LIG 1 -6.952 3.768 -1.770 0.00 0.00 -0.233 NA BRANCH 15 17 ATOM 17 C LIG 1 -9.350 4.114 -2.168 0.00 0.00 +0.435 C ATOM 18 F LIG 1 -9.223 4.686 -3.408 0.00 0.00 -0.164 F ATOM 19 F LIG 1 -9.522 5.170 -1.309 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -10.571 3.489 -2.191 0.00 0.00 -0.164 F ENDBRANCH 15 17 ENDBRANCH 5 12 BRANCH 3 21 ATOM 21 O LIG 1 -2.116 5.535 -1.523 0.00 0.00 -0.286 OA ATOM 22 H LIG 1 -2.780 6.200 -1.760 0.00 0.00 +0.000 HD ENDBRANCH 3 21 BRANCH 10 23 ATOM 23 O LIG 1 0.158 -0.217 0.070 0.00 0.00 -0.472 OA ATOM 24 C LIG 1 1.568 -0.070 0.224 0.00 0.00 +0.253 C ENDBRANCH 10 23 TORSDOF 4 ENDMDL MODEL 3381 REMARK Name = DCSD004943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.379 -0.394 2.028 0.00 0.00 +0.139 A ATOM 2 C LIG 1 7.312 -1.784 1.934 0.00 0.00 +0.037 A ATOM 3 C LIG 1 6.265 -2.386 1.237 0.00 0.00 +0.001 A ATOM 4 C LIG 1 5.284 -1.599 0.634 0.00 0.00 -0.003 A ATOM 5 C LIG 1 5.351 -0.208 0.728 0.00 0.00 +0.001 A ATOM 6 C LIG 1 6.399 0.394 1.425 0.00 0.00 +0.037 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.120 -2.268 -0.140 0.00 0.00 +0.110 C ATOM 8 N LIG 1 3.792 -3.634 0.247 0.00 0.00 -0.256 N ATOM 9 C LIG 1 3.984 -4.189 -0.977 0.00 0.00 +0.231 C ATOM 10 O LIG 1 3.918 -5.325 -1.388 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 4.360 -2.814 -1.562 0.00 0.00 +0.090 C ATOM 12 C LIG 1 3.413 -2.346 -2.646 0.00 0.00 +0.011 C ATOM 13 C LIG 1 5.796 -2.722 -2.031 0.00 0.00 +0.011 C BRANCH 8 14 ATOM 14 C LIG 1 3.627 -4.208 1.488 0.00 0.00 +0.054 A ATOM 15 C LIG 1 3.443 -3.401 2.611 0.00 0.00 +0.017 A ATOM 16 C LIG 1 3.277 -3.983 3.868 0.00 0.00 +0.031 A ATOM 17 C LIG 1 3.294 -5.371 4.002 0.00 0.00 +0.140 A ATOM 18 F LIG 1 3.134 -5.929 5.209 0.00 0.00 -0.204 F ATOM 19 C LIG 1 3.478 -6.178 2.879 0.00 0.00 +0.031 A ATOM 20 C LIG 1 3.645 -5.597 1.622 0.00 0.00 +0.017 A ENDBRANCH 8 14 ENDBRANCH 4 7 BRANCH 1 21 ATOM 21 O LIG 1 8.402 0.193 2.707 0.00 0.00 -0.471 OA BRANCH 21 22 ATOM 22 C LIG 1 9.370 -0.672 3.299 0.00 0.00 +0.232 C BRANCH 22 26 ATOM 23 C LIG 1 12.287 1.699 5.368 0.00 0.00 +0.000 A ATOM 24 C LIG 1 11.146 1.256 6.037 0.00 0.00 -0.000 A ATOM 25 C LIG 1 10.198 0.485 5.364 0.00 0.00 -0.001 A ATOM 26 C LIG 1 10.391 0.157 4.022 0.00 0.00 +0.021 A ATOM 27 C LIG 1 11.531 0.600 3.353 0.00 0.00 -0.001 A ATOM 28 C LIG 1 12.479 1.371 4.026 0.00 0.00 -0.000 A ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 5 ENDMDL MODEL 3382 REMARK Name = DCSD004944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -3.525 -5.634 8.549 0.00 0.00 -0.348 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.756 -6.341 7.586 0.00 0.00 +0.174 C BRANCH 2 3 ATOM 3 C LIG 1 -3.626 -6.637 6.380 0.00 0.00 +0.174 C BRANCH 3 4 ATOM 4 O LIG 1 -4.100 -5.410 5.838 0.00 0.00 -0.349 OA BRANCH 4 5 ATOM 5 C LIG 1 -4.906 -5.626 4.688 0.00 0.00 +0.166 C BRANCH 5 6 ATOM 6 C LIG 1 -5.386 -4.290 4.151 0.00 0.00 +0.147 C BRANCH 6 7 ATOM 7 N LIG 1 -4.219 -3.439 3.821 0.00 0.00 -0.203 N ATOM 8 H LIG 1 -3.837 -2.834 4.517 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -3.659 -3.473 2.573 0.00 0.00 +0.241 C ATOM 10 O LIG 1 -4.029 -4.168 1.631 0.00 0.00 -0.273 OA BRANCH 9 11 ATOM 11 C LIG 1 -2.502 -2.492 2.486 0.00 0.00 +0.087 C BRANCH 11 12 ATOM 12 C LIG 1 -1.163 -3.149 2.151 0.00 0.00 +0.010 C BRANCH 12 13 ATOM 13 C LIG 1 -0.711 -4.135 3.232 0.00 0.00 +0.001 C BRANCH 13 14 ATOM 14 C LIG 1 0.616 -4.796 2.858 0.00 0.00 +0.013 C BRANCH 14 15 ATOM 15 C LIG 1 1.057 -5.797 3.914 0.00 0.00 +0.069 C ATOM 16 S LIG 1 2.799 -6.243 3.658 0.00 0.00 -0.137 S ATOM 17 C LIG 1 2.408 -7.551 2.477 0.00 0.00 +0.081 C ATOM 18 C LIG 1 1.098 -8.150 2.969 0.00 0.00 +0.128 C ATOM 19 N LIG 1 1.315 -9.254 3.883 0.00 0.00 -0.186 N ATOM 20 H LIG 1 1.829 -10.096 3.642 0.00 0.00 +0.000 HD ATOM 21 C LIG 1 0.736 -9.027 5.137 0.00 0.00 +0.339 C ATOM 22 O LIG 1 0.746 -9.792 6.091 0.00 0.00 -0.249 OA ATOM 23 N LIG 1 0.137 -7.763 5.090 0.00 0.00 -0.186 N ATOM 24 H LIG 1 -0.386 -7.362 5.862 0.00 0.00 +0.000 HD ATOM 25 C LIG 1 0.298 -7.123 3.797 0.00 0.00 +0.128 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 C LIG 1 -2.757 -5.329 9.707 0.00 0.00 +0.174 C BRANCH 26 27 ATOM 27 C LIG 1 -3.628 -4.577 10.695 0.00 0.00 +0.174 C BRANCH 27 28 ATOM 28 O LIG 1 -4.069 -3.366 10.095 0.00 0.00 -0.349 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.910 -2.627 10.971 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 C LIG 1 -5.353 -1.347 10.285 0.00 0.00 +0.147 C BRANCH 30 33 ATOM 31 C LIG 1 -3.513 -0.652 8.779 0.00 0.00 +0.241 C ATOM 32 O LIG 1 -3.807 -1.429 7.875 0.00 0.00 -0.273 OA ATOM 33 N LIG 1 -4.197 -0.537 9.980 0.00 0.00 -0.203 N ATOM 34 H LIG 1 -3.875 0.138 10.668 0.00 0.00 +0.000 HD BRANCH 31 35 ATOM 35 C LIG 1 -2.356 0.329 8.696 0.00 0.00 +0.087 C BRANCH 35 36 ATOM 36 C LIG 1 -1.187 -0.168 7.847 0.00 0.00 +0.010 C BRANCH 36 37 ATOM 37 C LIG 1 -0.540 -1.429 8.427 0.00 0.00 +0.001 C BRANCH 37 38 ATOM 38 C LIG 1 0.606 -1.920 7.543 0.00 0.00 +0.013 C BRANCH 38 44 ATOM 39 C LIG 1 3.719 -5.579 7.721 0.00 0.00 +0.339 C ATOM 40 O LIG 1 4.089 -6.737 7.861 0.00 0.00 -0.249 OA ATOM 41 N LIG 1 2.466 -5.157 7.261 0.00 0.00 -0.186 N ATOM 42 H LIG 1 1.734 -5.793 6.965 0.00 0.00 +0.000 HD ATOM 43 C LIG 1 2.360 -3.710 7.200 0.00 0.00 +0.128 C ATOM 44 C LIG 1 1.235 -3.188 8.099 0.00 0.00 +0.069 C ATOM 45 S LIG 1 2.044 -2.836 9.686 0.00 0.00 -0.137 S ATOM 46 C LIG 1 3.592 -2.321 8.913 0.00 0.00 +0.081 C ATOM 47 C LIG 1 3.737 -3.213 7.687 0.00 0.00 +0.128 C ATOM 48 N LIG 1 4.470 -4.428 7.984 0.00 0.00 -0.186 N ATOM 49 H LIG 1 5.420 -4.443 8.342 0.00 0.00 +0.000 HD ENDBRANCH 38 44 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 22 ENDMDL MODEL 3383 REMARK Name = DCSD004945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -8.404 -2.796 1.723 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -8.264 -3.368 0.459 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -7.035 -3.313 -0.199 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -5.946 -2.687 0.408 0.00 0.00 +0.070 A ATOM 5 C LIG 1 -6.087 -2.115 1.673 0.00 0.00 -0.006 A ATOM 6 C LIG 1 -4.939 -1.436 2.346 0.00 0.00 +0.032 C ATOM 7 C LIG 1 -7.316 -2.170 2.330 0.00 0.00 -0.003 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 -4.707 -2.642 -0.275 0.00 0.00 -0.179 N ATOM 9 H LIG 1 -3.944 -2.174 0.209 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -4.412 -3.163 -1.531 0.00 0.00 +0.245 C ATOM 11 O LIG 1 -5.166 -3.779 -2.276 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -2.956 -2.896 -1.892 0.00 0.00 +0.087 C BRANCH 12 13 ATOM 13 C LIG 1 -2.547 -3.438 -3.260 0.00 0.00 +0.010 C ATOM 14 C LIG 1 -1.089 -3.153 -3.589 0.00 0.00 +0.001 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 4 8 BRANCH 2 15 ATOM 15 C LIG 1 -9.399 -4.022 -0.173 0.00 0.00 +0.173 C ATOM 16 O LIG 1 -10.315 -4.586 0.430 0.00 0.00 -0.291 OA ATOM 17 C LIG 1 -9.464 -4.003 -1.673 0.00 0.00 +0.077 C ENDBRANCH 2 15 TORSDOF 4 ENDMDL MODEL 3384 REMARK Name = DCSD004946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -7.116 -2.377 -0.286 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -5.946 -2.687 0.408 0.00 0.00 +0.069 A ATOM 3 C LIG 1 -6.007 -3.035 1.757 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -4.770 -3.372 2.525 0.00 0.00 +0.032 C ATOM 5 C LIG 1 -7.238 -3.074 2.413 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -8.408 -2.764 1.719 0.00 0.00 +0.057 A ATOM 7 CL LIG 1 -9.927 -2.811 2.527 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 -8.347 -2.416 0.370 0.00 0.00 +0.013 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 -4.707 -2.642 -0.275 0.00 0.00 -0.179 N ATOM 10 H LIG 1 -3.883 -2.876 0.274 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -4.486 -2.315 -1.609 0.00 0.00 +0.245 C ATOM 12 O LIG 1 -5.327 -2.023 -2.453 0.00 0.00 -0.273 OA BRANCH 11 13 ATOM 13 C LIG 1 -3.000 -2.390 -1.939 0.00 0.00 +0.087 C BRANCH 13 14 ATOM 14 C LIG 1 -2.669 -2.044 -3.389 0.00 0.00 +0.010 C ATOM 15 C LIG 1 -1.178 -2.129 -3.684 0.00 0.00 +0.001 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 3385 REMARK Name = DCSD004947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.139 -2.933 5.633 0.00 0.00 +0.173 A ATOM 2 C LIG 1 1.859 -2.428 6.903 0.00 0.00 +0.172 A ATOM 3 C LIG 1 1.361 -3.273 7.895 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.144 -4.622 7.618 0.00 0.00 -0.018 A ATOM 5 C LIG 1 1.424 -5.128 6.348 0.00 0.00 -0.001 A ATOM 6 C LIG 1 1.922 -4.283 5.356 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 2.068 -1.112 7.186 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 1.756 -0.676 8.508 0.00 0.00 +0.253 C ENDBRANCH 2 7 BRANCH 1 9 ATOM 9 O LIG 1 2.628 -2.114 4.650 0.00 0.00 -0.468 OA BRANCH 9 10 ATOM 10 C LIG 1 1.844 -1.992 3.469 0.00 0.00 +0.232 C BRANCH 10 14 ATOM 11 C LIG 1 2.546 1.838 1.688 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.337 0.746 1.329 0.00 0.00 -0.000 A ATOM 13 C LIG 1 3.108 -0.502 1.909 0.00 0.00 -0.001 A ATOM 14 C LIG 1 2.088 -0.658 2.849 0.00 0.00 +0.021 A ATOM 15 C LIG 1 1.298 0.434 3.208 0.00 0.00 -0.001 A ATOM 16 C LIG 1 1.527 1.682 2.628 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 4 17 ATOM 17 C LIG 1 0.610 -5.525 8.678 0.00 0.00 +0.038 C BRANCH 17 18 ATOM 18 C LIG 1 -0.920 -5.585 8.686 0.00 0.00 +0.119 C BRANCH 18 19 ATOM 19 C LIG 1 -1.542 -6.465 9.775 0.00 0.00 +0.365 C ATOM 20 O LIG 1 -0.743 -7.093 10.522 0.00 0.00 -0.246 OA ATOM 21 O LIG 1 -2.808 -6.452 9.787 0.00 0.00 -0.246 OA ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 7 ENDMDL MODEL 3386 REMARK Name = DCSD004948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.649 0.724 -0.324 0.00 0.00 +0.027 C ATOM 2 C LIG 1 0.639 0.257 0.635 0.00 0.00 +0.100 C ATOM 3 N LIG 1 0.354 0.751 1.788 0.00 0.00 -0.229 NA ATOM 4 C LIG 1 -0.794 0.087 2.151 0.00 0.00 +0.139 C ATOM 5 N LIG 1 -1.272 -0.805 1.331 0.00 0.00 -0.230 NA ATOM 6 C LIG 1 -0.243 -0.909 0.280 0.00 0.00 +0.096 C ATOM 7 C LIG 1 -0.715 -0.745 -1.134 0.00 0.00 -0.002 C ATOM 8 C LIG 1 -2.009 -1.387 -1.529 0.00 0.00 +0.033 C ATOM 9 C LIG 1 0.065 -0.083 -2.014 0.00 0.00 +0.004 C ATOM 10 C LIG 1 1.333 0.521 -1.615 0.00 0.00 +0.036 C ATOM 11 BR LIG 1 2.465 1.104 -2.986 0.00 0.00 -0.049 Br ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 -1.474 0.485 3.416 0.00 0.00 +0.066 C BRANCH 12 13 ATOM 13 C LIG 1 -2.498 1.587 3.164 0.00 0.00 +0.008 C ATOM 14 C LIG 1 -3.179 2.059 4.441 0.00 0.00 +0.001 C ENDBRANCH 12 13 ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 3387 REMARK Name = DCSD004949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.905 -0.479 0.387 0.00 0.00 +0.100 C ATOM 2 C LIG 1 2.065 -1.207 -0.322 0.00 0.00 +0.111 C ATOM 3 N LIG 1 1.093 -2.225 -0.701 0.00 0.00 -0.256 N ATOM 4 C LIG 1 0.023 -1.643 -0.102 0.00 0.00 +0.231 C ATOM 5 O LIG 1 -1.149 -1.938 -0.034 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 1.178 -3.271 -1.593 0.00 0.00 +0.054 A ATOM 7 C LIG 1 2.424 -3.683 -2.067 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.510 -4.742 -2.971 0.00 0.00 +0.031 A ATOM 9 C LIG 1 1.351 -5.388 -3.401 0.00 0.00 +0.140 A ATOM 10 F LIG 1 1.435 -6.406 -4.268 0.00 0.00 -0.204 F ATOM 11 C LIG 1 0.106 -4.976 -2.927 0.00 0.00 +0.031 A ATOM 12 C LIG 1 0.019 -3.917 -2.023 0.00 0.00 +0.017 A ENDBRANCH 3 6 BRANCH 2 13 ATOM 13 C LIG 1 3.273 -1.691 0.495 0.00 0.00 -0.003 A ATOM 14 C LIG 1 3.075 -2.418 1.669 0.00 0.00 +0.001 A ATOM 15 C LIG 1 4.172 -2.857 2.410 0.00 0.00 +0.042 A ATOM 16 C LIG 1 5.467 -2.569 1.978 0.00 0.00 +0.196 A ATOM 17 C LIG 1 5.664 -1.842 0.804 0.00 0.00 +0.042 A ATOM 18 C LIG 1 4.567 -1.403 0.062 0.00 0.00 +0.001 A BRANCH 16 19 ATOM 19 O LIG 1 6.537 -2.999 2.700 0.00 0.00 -0.287 OA ATOM 20 H LIG 1 7.364 -2.724 2.273 0.00 0.00 +0.000 HD ENDBRANCH 16 19 ENDBRANCH 2 13 BRANCH 1 21 ATOM 21 C LIG 1 0.487 0.884 -0.142 0.00 0.00 +0.019 C BRANCH 21 22 ATOM 22 C LIG 1 1.615 1.907 -0.010 0.00 0.00 +0.070 C BRANCH 22 23 ATOM 23 C LIG 1 2.077 2.090 1.435 0.00 0.00 +0.173 C ATOM 24 O LIG 1 1.282 1.912 2.360 0.00 0.00 -0.291 OA BRANCH 23 26 ATOM 25 C LIG 1 4.156 3.248 0.723 0.00 0.00 +0.005 A ATOM 26 C LIG 1 3.479 2.478 1.668 0.00 0.00 +0.035 A ATOM 27 C LIG 1 4.129 2.074 2.834 0.00 0.00 +0.005 A ATOM 28 C LIG 1 5.457 2.441 3.055 0.00 0.00 +0.030 A ATOM 29 C LIG 1 6.134 3.211 2.110 0.00 0.00 +0.140 A ATOM 30 F LIG 1 7.409 3.564 2.321 0.00 0.00 -0.204 F ATOM 31 C LIG 1 5.483 3.615 0.943 0.00 0.00 +0.030 A ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7 ENDMDL MODEL 3388 REMARK Name = DCSD004950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.065 -1.207 -0.322 0.00 0.00 +0.111 C ATOM 2 N LIG 1 1.093 -2.225 -0.701 0.00 0.00 -0.256 N ATOM 3 C LIG 1 0.023 -1.643 -0.102 0.00 0.00 +0.231 C ATOM 4 O LIG 1 -1.149 -1.938 -0.034 0.00 0.00 -0.275 OA ATOM 5 C LIG 1 0.905 -0.479 0.387 0.00 0.00 +0.100 C ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 1.178 -3.271 -1.593 0.00 0.00 +0.054 A ATOM 7 C LIG 1 2.424 -3.683 -2.067 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.510 -4.742 -2.971 0.00 0.00 +0.031 A ATOM 9 C LIG 1 1.351 -5.388 -3.401 0.00 0.00 +0.140 A ATOM 10 F LIG 1 1.435 -6.406 -4.268 0.00 0.00 -0.204 F ATOM 11 C LIG 1 0.106 -4.976 -2.927 0.00 0.00 +0.031 A ATOM 12 C LIG 1 0.019 -3.917 -2.023 0.00 0.00 +0.017 A ENDBRANCH 2 6 BRANCH 1 16 ATOM 13 C LIG 1 5.467 -2.569 1.978 0.00 0.00 +0.139 A ATOM 14 C LIG 1 4.172 -2.857 2.410 0.00 0.00 +0.037 A ATOM 15 C LIG 1 3.075 -2.418 1.669 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.273 -1.691 0.495 0.00 0.00 -0.003 A ATOM 17 C LIG 1 4.567 -1.403 0.062 0.00 0.00 +0.001 A ATOM 18 C LIG 1 5.664 -1.842 0.804 0.00 0.00 +0.037 A BRANCH 13 19 ATOM 19 O LIG 1 6.537 -2.999 2.700 0.00 0.00 -0.471 OA BRANCH 19 20 ATOM 20 C LIG 1 7.832 -2.671 2.200 0.00 0.00 +0.232 C BRANCH 20 24 ATOM 21 C LIG 1 10.802 -4.344 4.806 0.00 0.00 +0.000 A ATOM 22 C LIG 1 10.323 -5.086 3.726 0.00 0.00 -0.000 A ATOM 23 C LIG 1 9.357 -4.542 2.879 0.00 0.00 -0.001 A ATOM 24 C LIG 1 8.871 -3.256 3.112 0.00 0.00 +0.021 A ATOM 25 C LIG 1 9.350 -2.513 4.191 0.00 0.00 -0.001 A ATOM 26 C LIG 1 10.316 -3.057 5.038 0.00 0.00 -0.000 A ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 1 16 BRANCH 5 27 ATOM 27 C LIG 1 0.487 0.884 -0.142 0.00 0.00 +0.019 C BRANCH 27 28 ATOM 28 C LIG 1 1.615 1.907 -0.010 0.00 0.00 +0.070 C BRANCH 28 29 ATOM 29 C LIG 1 2.077 2.090 1.435 0.00 0.00 +0.173 C ATOM 30 O LIG 1 1.282 1.912 2.360 0.00 0.00 -0.291 OA BRANCH 29 31 ATOM 31 C LIG 1 3.479 2.478 1.668 0.00 0.00 +0.035 A ATOM 32 C LIG 1 4.129 2.074 2.834 0.00 0.00 +0.005 A ATOM 33 C LIG 1 5.457 2.441 3.055 0.00 0.00 +0.030 A ATOM 34 C LIG 1 6.134 3.211 2.110 0.00 0.00 +0.140 A ATOM 35 F LIG 1 7.409 3.564 2.321 0.00 0.00 -0.204 F ATOM 36 C LIG 1 5.483 3.615 0.943 0.00 0.00 +0.030 A ATOM 37 C LIG 1 4.156 3.248 0.723 0.00 0.00 +0.005 A ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 5 27 TORSDOF 9 ENDMDL MODEL 3389 REMARK Name = DCSD004952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.029 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.019 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.029 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.019 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.029 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.019 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.931 -1.014 -1.608 0.00 0.00 +0.026 C ATOM 8 C LIG 1 2.891 0.045 -2.139 0.00 0.00 +0.005 C ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 C LIG 1 4.078 -2.246 -0.114 0.00 0.00 +0.093 C ATOM 10 BR LIG 1 3.937 -4.182 -0.030 0.00 0.00 -0.076 Br ENDBRANCH 2 9 BRANCH 3 11 ATOM 11 C LIG 1 3.990 -2.289 2.776 0.00 0.00 +0.026 C ATOM 12 C LIG 1 4.933 -1.257 3.384 0.00 0.00 +0.005 C ENDBRANCH 3 11 BRANCH 4 13 ATOM 13 C LIG 1 1.754 -1.099 4.171 0.00 0.00 +0.093 C ATOM 14 BR LIG 1 0.438 -2.403 4.760 0.00 0.00 -0.076 Br ENDBRANCH 4 13 BRANCH 5 15 ATOM 15 C LIG 1 -0.392 0.133 2.677 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -0.301 1.655 2.716 0.00 0.00 +0.005 C ENDBRANCH 5 15 BRANCH 6 17 ATOM 17 C LIG 1 -0.305 0.174 -0.212 0.00 0.00 +0.093 C ATOM 18 BR LIG 1 -1.398 -1.208 -1.031 0.00 0.00 -0.076 Br ENDBRANCH 6 17 TORSDOF 6 ENDMDL MODEL 3390 REMARK Name = DCSD004953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.181 -1.660 0.493 0.00 0.00 +0.169 A ATOM 2 N LIG 1 4.402 -1.842 1.805 0.00 0.00 -0.191 NA ATOM 3 C LIG 1 3.355 -1.500 2.574 0.00 0.00 +0.257 A ATOM 4 N LIG 1 2.175 -1.018 2.152 0.00 0.00 -0.173 NA ATOM 5 C LIG 1 2.098 -0.890 0.817 0.00 0.00 +0.257 A ATOM 6 N LIG 1 3.058 -1.190 -0.073 0.00 0.00 -0.191 NA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.509 -1.661 3.950 0.00 0.00 -0.201 N ATOM 8 N LIG 1 4.626 -2.196 4.478 0.00 0.00 -0.167 NA ATOM 9 C LIG 1 4.389 -2.298 5.831 0.00 0.00 +0.081 C ATOM 10 C LIG 1 5.428 -2.875 6.723 0.00 0.00 +0.054 C ATOM 11 C LIG 1 3.176 -1.855 6.195 0.00 0.00 +0.031 C ATOM 12 C LIG 1 2.476 -1.343 4.970 0.00 0.00 +0.065 C ATOM 13 C LIG 1 1.180 -2.079 4.674 0.00 0.00 +0.052 C ENDBRANCH 3 7 BRANCH 5 14 ATOM 14 N LIG 1 0.908 -0.398 0.307 0.00 0.00 -0.201 N ATOM 15 N LIG 1 0.737 -0.165 -1.012 0.00 0.00 -0.167 NA ATOM 16 C LIG 1 -0.507 0.412 -1.141 0.00 0.00 +0.081 C ATOM 17 C LIG 1 -1.001 0.814 -2.483 0.00 0.00 +0.054 C ATOM 18 C LIG 1 -1.148 0.561 0.028 0.00 0.00 +0.031 C ATOM 19 C LIG 1 -0.281 -0.004 1.115 0.00 0.00 +0.065 C ATOM 20 C LIG 1 0.099 1.024 2.167 0.00 0.00 +0.052 C ENDBRANCH 5 14 BRANCH 1 22 ATOM 21 C LIG 1 5.409 -1.325 -1.606 0.00 0.00 +0.004 A ATOM 22 C LIG 1 5.258 -2.005 -0.397 0.00 0.00 +0.036 A ATOM 23 C LIG 1 6.151 -3.019 -0.052 0.00 0.00 +0.004 A ATOM 24 C LIG 1 7.195 -3.354 -0.915 0.00 0.00 +0.015 A ATOM 25 C LIG 1 7.346 -2.673 -2.123 0.00 0.00 +0.048 A ATOM 26 C LIG 1 6.453 -1.659 -2.468 0.00 0.00 +0.015 A BRANCH 25 27 ATOM 27 N LIG 1 8.401 -3.011 -2.995 0.00 0.00 -0.307 N BRANCH 27 28 ATOM 28 C LIG 1 9.779 -2.886 -2.563 0.00 0.00 +0.091 C ATOM 29 C LIG 1 10.253 -1.477 -2.680 0.00 0.00 +0.023 C ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 8.122 -3.475 -4.340 0.00 0.00 +0.091 C ATOM 31 C LIG 1 7.772 -4.924 -4.347 0.00 0.00 +0.023 C ENDBRANCH 27 30 ENDBRANCH 25 27 ENDBRANCH 1 22 TORSDOF 6 ENDMDL MODEL 3391 REMARK Name = DCSD003719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.072 0.141 -0.567 0.00 0.00 +0.422 C ATOM 2 N LIG 1 -0.505 -0.251 0.717 0.00 0.00 +0.037 N ATOM 3 H LIG 1 -1.488 -0.068 0.919 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.170 -0.964 1.768 0.00 0.00 +0.504 C ATOM 5 O LIG 1 1.321 -1.373 1.703 0.00 0.00 -0.206 OA ENDROOT BRANCH 1 6 ATOM 6 N LIG 1 1.253 -0.196 -0.952 0.00 0.00 +0.037 N ATOM 7 H LIG 1 1.958 -0.239 -0.218 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 1.746 -0.486 -2.274 0.00 0.00 +0.504 C ATOM 9 O LIG 1 1.052 -0.477 -3.281 0.00 0.00 -0.206 OA BRANCH 8 10 ATOM 10 O LIG 1 3.080 -0.767 -2.231 0.00 0.00 -0.428 OA BRANCH 10 11 ATOM 11 C LIG 1 3.689 -1.074 -3.490 0.00 0.00 +0.139 C ATOM 12 C LIG 1 3.007 -2.312 -4.071 0.00 0.00 +0.044 C ATOM 13 C LIG 1 5.169 -1.348 -3.230 0.00 0.00 +0.044 C ATOM 14 C LIG 1 3.519 0.128 -4.418 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 N LIG 1 -0.899 0.833 -1.496 0.00 0.00 -0.231 N ATOM 16 C LIG 1 -0.372 1.184 -2.828 0.00 0.00 +0.220 C BRANCH 15 17 ATOM 17 C LIG 1 -2.339 1.058 -1.279 0.00 0.00 +0.182 C BRANCH 17 18 ATOM 18 C LIG 1 -3.199 -0.078 -1.828 0.00 0.00 +0.069 C BRANCH 18 20 ATOM 19 C LIG 1 -1.933 -2.249 -1.713 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -2.906 -1.407 -1.175 0.00 0.00 -0.019 A ATOM 21 C LIG 1 -3.608 -1.792 -0.034 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -3.338 -3.020 0.571 0.00 0.00 -0.003 A ATOM 23 C LIG 1 -2.365 -3.862 0.033 0.00 0.00 -0.005 A ATOM 24 C LIG 1 -1.662 -3.477 -1.109 0.00 0.00 -0.003 A BRANCH 23 25 ATOM 25 C LIG 1 -2.077 -5.176 0.677 0.00 0.00 +0.115 C BRANCH 25 26 ATOM 26 N LIG 1 -2.635 -6.282 -0.059 0.00 0.00 -0.215 NA ATOM 27 H LIG 1 -3.653 -6.183 -0.124 0.00 0.00 +0.000 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.333 -7.561 0.582 0.00 0.00 +0.073 C ATOM 29 C LIG 1 -3.332 -8.602 0.100 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -0.901 -7.958 0.252 0.00 0.00 +0.019 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 1 15 BRANCH 4 31 ATOM 31 O LIG 1 -0.677 -1.159 2.820 0.00 0.00 -0.428 OA BRANCH 31 32 ATOM 32 C LIG 1 -0.142 -1.907 3.917 0.00 0.00 +0.139 C ATOM 33 C LIG 1 0.246 -3.297 3.416 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -1.232 -2.005 4.982 0.00 0.00 +0.044 C ATOM 35 C LIG 1 1.077 -1.164 4.463 0.00 0.00 +0.044 C ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 12 ENDMDL MODEL 3392 REMARK Name = DCSD003720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.223 N ATOM 2 C LIG 1 -3.392 -3.231 0.471 0.00 0.00 +0.255 C ATOM 3 O LIG 1 -2.846 -4.292 0.234 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.711 -1.936 0.442 0.00 0.00 +0.058 A ATOM 5 C LIG 1 -3.640 -0.955 0.755 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -3.300 0.382 0.808 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -1.971 0.712 0.530 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.027 -0.285 0.212 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -1.394 -1.633 0.164 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -4.928 -1.607 0.990 0.00 0.00 +0.255 C ATOM 11 O LIG 1 -5.951 -1.016 1.281 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.102 C BRANCH 12 13 ATOM 13 C LIG 1 -6.380 -4.275 -0.397 0.00 0.00 +0.036 C BRANCH 13 14 ATOM 14 C LIG 1 -7.441 -5.380 -0.350 0.00 0.00 +0.079 C BRANCH 14 16 ATOM 15 C LIG 1 -6.430 -7.733 0.404 0.00 0.00 -0.014 C ATOM 16 C LIG 1 -6.882 -6.674 0.065 0.00 0.00 -0.078 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 3393 REMARK Name = DCSD003721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.443 -0.269 -0.625 0.00 0.00 -0.156 N ATOM 2 H LIG 1 -6.061 0.138 0.071 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -4.203 0.338 -0.866 0.00 0.00 +0.349 C ATOM 4 O LIG 1 -3.391 -0.082 -1.688 0.00 0.00 -0.248 OA ATOM 5 N LIG 1 -4.022 1.482 -0.044 0.00 0.00 -0.138 N ATOM 6 H LIG 1 -4.804 1.698 0.594 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -7.198 -2.043 -0.987 0.00 0.00 +0.162 C ATOM 8 N LIG 1 -7.092 -3.189 -1.944 0.00 0.00 -0.233 N ATOM 9 N LIG 1 -5.940 -3.179 -2.652 0.00 0.00 -0.165 NA ATOM 10 C LIG 1 -5.240 -2.080 -2.214 0.00 0.00 +0.140 C ATOM 11 C LIG 1 -8.094 -4.236 -2.122 0.00 0.00 +0.155 C ATOM 12 C LIG 1 -5.883 -1.386 -1.270 0.00 0.00 +0.128 C BRANCH 7 13 ATOM 13 N LIG 1 -7.361 -2.425 0.410 0.00 0.00 -0.210 NA ATOM 14 H LIG 1 -8.086 -3.138 0.480 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 -7.735 -1.277 1.224 0.00 0.00 +0.134 C BRANCH 15 16 ATOM 16 C LIG 1 -6.460 -0.475 1.633 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -6.546 0.898 1.868 0.00 0.00 -0.002 A ATOM 18 C LIG 1 -5.407 1.615 2.234 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -4.183 0.960 2.365 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -4.097 -0.412 2.130 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -5.236 -1.129 1.764 0.00 0.00 -0.002 A ENDBRANCH 15 16 BRANCH 15 22 ATOM 22 C LIG 1 -8.715 -0.476 0.310 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -8.223 0.513 -0.541 0.00 0.00 -0.002 A ATOM 24 C LIG 1 -9.098 1.230 -1.357 0.00 0.00 -0.000 A ATOM 25 C LIG 1 -10.465 0.958 -1.322 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -10.958 -0.031 -0.471 0.00 0.00 -0.000 A ATOM 27 C LIG 1 -10.083 -0.748 0.345 0.00 0.00 -0.002 A ENDBRANCH 15 22 BRANCH 15 31 ATOM 28 C LIG 1 -9.522 -2.624 4.955 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.581 -3.422 4.304 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -8.008 -2.990 3.108 0.00 0.00 -0.002 A ATOM 31 C LIG 1 -8.377 -1.760 2.562 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -9.318 -0.962 3.213 0.00 0.00 -0.002 A ATOM 33 C LIG 1 -9.891 -1.394 4.409 0.00 0.00 -0.000 A ENDBRANCH 15 31 ENDBRANCH 13 15 ENDBRANCH 7 13 ENDBRANCH 1 12 BRANCH 5 34 ATOM 34 C LIG 1 -2.947 2.345 0.019 0.00 0.00 +0.197 A ATOM 35 N LIG 1 -2.900 3.394 0.844 0.00 0.00 -0.060 NA ATOM 36 O LIG 1 -1.669 3.990 0.599 0.00 0.00 -0.356 OA ATOM 37 C LIG 1 -1.014 3.287 -0.360 0.00 0.00 +0.160 A ATOM 38 C LIG 1 -1.785 2.228 -0.763 0.00 0.00 +0.075 A BRANCH 37 39 ATOM 39 C LIG 1 0.351 3.795 -0.756 0.00 0.00 +0.114 C BRANCH 39 40 ATOM 40 C LIG 1 1.431 3.462 0.271 0.00 0.00 +0.228 C BRANCH 40 41 ATOM 41 N LIG 1 1.601 2.021 0.459 0.00 0.00 -0.095 N ATOM 42 H LIG 1 1.027 1.382 -0.087 0.00 0.00 +0.000 HD BRANCH 41 43 ATOM 43 C LIG 1 2.526 1.479 1.363 0.00 0.00 +0.455 C ATOM 44 N LIG 1 3.342 2.327 2.137 0.00 0.00 +0.039 N ATOM 45 H LIG 1 3.224 3.331 2.008 0.00 0.00 +0.000 HD ATOM 46 C LIG 1 4.340 1.954 3.105 0.00 0.00 +0.504 C ATOM 47 O LIG 1 4.617 0.796 3.390 0.00 0.00 -0.206 OA BRANCH 43 48 ATOM 48 N LIG 1 2.640 0.083 1.496 0.00 0.00 +0.039 N ATOM 49 H LIG 1 3.328 -0.259 2.167 0.00 0.00 +0.000 HD ATOM 50 C LIG 1 1.903 -0.939 0.801 0.00 0.00 +0.504 C ATOM 51 O LIG 1 1.041 -0.710 -0.036 0.00 0.00 -0.206 OA BRANCH 50 52 ATOM 52 O LIG 1 2.305 -2.176 1.210 0.00 0.00 -0.428 OA BRANCH 52 53 ATOM 53 C LIG 1 1.642 -3.280 0.587 0.00 0.00 +0.139 C ATOM 54 C LIG 1 0.149 -3.189 0.897 0.00 0.00 +0.044 C ATOM 55 C LIG 1 2.234 -4.561 1.170 0.00 0.00 +0.044 C ATOM 56 C LIG 1 1.891 -3.209 -0.919 0.00 0.00 +0.044 C ENDBRANCH 52 53 ENDBRANCH 50 52 ENDBRANCH 43 48 BRANCH 46 57 ATOM 57 O LIG 1 4.918 3.065 3.644 0.00 0.00 -0.428 OA BRANCH 57 58 ATOM 58 C LIG 1 5.932 2.821 4.625 0.00 0.00 +0.139 C ATOM 59 C LIG 1 5.308 2.053 5.789 0.00 0.00 +0.044 C ATOM 60 C LIG 1 6.453 4.177 5.095 0.00 0.00 +0.044 C ATOM 61 C LIG 1 7.052 2.010 3.975 0.00 0.00 +0.044 C ENDBRANCH 57 58 ENDBRANCH 46 57 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 5 34 TORSDOF 16 ENDMDL MODEL 3394 REMARK Name = DCSD003722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.631 4.463 -4.215 0.00 0.00 +0.000 A ATOM 2 S LIG 1 -3.043 4.710 -2.623 0.00 0.00 +0.000 S ATOM 3 C LIG 1 -2.471 3.092 -2.609 0.00 0.00 +0.000 A ATOM 4 N LIG 1 -2.686 2.386 -3.697 0.00 0.00 +0.000 NA ATOM 5 C LIG 1 -3.352 3.174 -4.616 0.00 0.00 +0.000 A ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.780 2.555 -1.426 0.00 0.00 +0.000 C ATOM 7 N LIG 1 -1.336 1.341 -1.381 0.00 0.00 +0.000 NA BRANCH 7 8 ATOM 8 O LIG 1 -0.732 1.125 -0.137 0.00 0.00 +0.000 OA BRANCH 8 9 ATOM 9 SI LIG 1 -0.135 -0.437 -0.020 0.00 0.00 +0.000 Si ATOM 10 C LIG 1 -1.535 -1.677 -0.238 0.00 0.00 +0.000 C ATOM 11 C LIG 1 1.152 -0.770 -1.351 0.00 0.00 +0.000 C BRANCH 9 12 ATOM 12 C LIG 1 0.652 -0.735 1.663 0.00 0.00 +0.000 C ATOM 13 C LIG 1 1.142 -2.196 1.770 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -0.376 -0.472 2.786 0.00 0.00 +0.000 C ATOM 15 C LIG 1 1.858 0.209 1.862 0.00 0.00 +0.000 C ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 6 BRANCH 5 16 ATOM 16 C LIG 1 -3.710 2.641 -5.900 0.00 0.00 +0.000 C ATOM 17 O LIG 1 -4.310 3.269 -6.797 0.00 0.00 +0.000 OA BRANCH 16 18 ATOM 18 O LIG 1 -3.316 1.332 -6.051 0.00 0.00 +0.000 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.617 0.687 -7.293 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -3.100 -0.735 -7.249 0.00 0.00 +0.000 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 5 16 TORSDOF 7 ENDMDL MODEL 3395 REMARK Name = DCSD003723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.812 1.590 0.920 0.00 0.00 +0.343 C ATOM 2 N LIG 1 -0.359 0.952 0.582 0.00 0.00 -0.039 N ATOM 3 H LIG 1 -1.246 1.363 0.860 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.398 -0.306 -0.168 0.00 0.00 +0.194 C ATOM 5 C LIG 1 -1.106 -1.360 0.717 0.00 0.00 +0.051 C ATOM 6 C LIG 1 -2.597 -1.080 0.920 0.00 0.00 +0.004 C ATOM 7 C LIG 1 -3.321 -0.885 -0.406 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -2.677 0.212 -1.245 0.00 0.00 +0.004 C ATOM 9 C LIG 1 -1.187 -0.051 -1.476 0.00 0.00 +0.051 C ATOM 10 C LIG 1 1.045 -0.725 -0.472 0.00 0.00 +0.130 C ATOM 11 C LIG 1 2.105 0.011 -0.071 0.00 0.00 +0.255 C ATOM 12 CL LIG 1 3.753 -0.444 -0.403 0.00 0.00 -0.034 Cl ATOM 13 N LIG 1 2.014 1.188 0.636 0.00 0.00 -0.029 NA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 1.242 -1.979 -1.229 0.00 0.00 +0.288 C ATOM 15 O LIG 1 1.359 -3.053 -0.656 0.00 0.00 -0.267 OA ATOM 16 N LIG 1 1.273 -1.786 -2.585 0.00 0.00 -0.084 N ATOM 17 H LIG 1 1.401 -2.543 -3.250 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 1.164 -0.843 -2.942 0.00 0.00 +0.000 HD ENDBRANCH 10 14 BRANCH 1 19 ATOM 19 C LIG 1 0.675 2.878 1.695 0.00 0.00 +0.147 C BRANCH 19 23 ATOM 20 C LIG 1 0.264 6.276 -0.889 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -0.870 5.588 -0.457 0.00 0.00 -0.000 A ATOM 22 C LIG 1 -0.736 4.483 0.384 0.00 0.00 -0.004 A ATOM 23 C LIG 1 0.531 4.066 0.792 0.00 0.00 -0.010 A ATOM 24 C LIG 1 1.665 4.755 0.359 0.00 0.00 -0.004 A ATOM 25 C LIG 1 1.531 5.860 -0.481 0.00 0.00 -0.000 A ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 3 ENDMDL MODEL 3396 REMARK Name = DCSD003724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.134 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.884 -1.035 -0.113 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.406 0.033 0.618 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.364 0.011 2.012 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.278 -2.146 1.945 0.00 0.00 -0.002 A ATOM 7 C LIG 1 1.320 -2.124 0.551 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.471 -1.779 4.816 0.00 0.00 +0.003 A ATOM 9 C LIG 1 0.569 -2.410 6.056 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -0.557 -3.004 6.626 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.780 -2.968 5.956 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.877 -2.337 4.716 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -0.752 -1.742 4.146 0.00 0.00 -0.002 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 3.082 -1.786 4.686 0.00 0.00 +0.003 A ATOM 15 C LIG 1 3.123 -3.166 4.883 0.00 0.00 -0.002 A ATOM 16 C LIG 1 4.294 -3.771 5.341 0.00 0.00 -0.000 A ATOM 17 C LIG 1 5.423 -2.994 5.604 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.381 -1.614 5.407 0.00 0.00 -0.000 A ATOM 19 C LIG 1 4.211 -1.010 4.949 0.00 0.00 -0.002 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 N LIG 1 1.692 0.289 4.764 0.00 0.00 -0.205 N ATOM 21 H LIG 1 2.441 0.510 5.359 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 C LIG 1 0.674 1.126 4.479 0.00 0.00 +0.181 A ATOM 23 S LIG 1 0.184 2.280 5.650 0.00 0.00 -0.038 S ATOM 24 C LIG 1 -1.018 2.838 4.562 0.00 0.00 +0.109 A ATOM 25 CL LIG 1 -2.063 4.119 5.002 0.00 0.00 -0.073 Cl ATOM 26 C LIG 1 -0.960 2.107 3.394 0.00 0.00 +0.127 A ATOM 27 N LIG 1 0.010 1.125 3.344 0.00 0.00 -0.220 NA BRANCH 26 28 ATOM 28 C LIG 1 -1.826 2.308 2.265 0.00 0.00 +0.217 C ATOM 29 N LIG 1 -2.754 3.233 2.286 0.00 0.00 -0.075 NA BRANCH 28 30 ATOM 30 C LIG 1 -1.706 1.470 1.016 0.00 0.00 +0.410 C ATOM 31 O LIG 1 -0.933 1.936 0.132 0.00 0.00 -0.239 OA ATOM 32 O LIG 1 -2.406 0.418 1.009 0.00 0.00 -0.239 OA ENDBRANCH 28 30 BRANCH 29 33 ATOM 33 O LIG 1 -3.504 3.288 1.102 0.00 0.00 -0.381 OA BRANCH 33 34 ATOM 34 C LIG 1 -4.470 4.318 1.240 0.00 0.00 +0.197 C ATOM 35 C LIG 1 -5.621 4.057 0.280 0.00 0.00 +0.050 C ATOM 36 C LIG 1 -3.809 5.663 0.981 0.00 0.00 +0.050 C ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 26 28 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 9 ENDMDL MODEL 3397 REMARK Name = DCSD003725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.961 3.052 -3.560 0.00 0.00 +0.077 A ATOM 2 C LIG 1 1.750 2.388 -2.620 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.521 1.039 -2.346 0.00 0.00 -0.000 A ATOM 4 C LIG 1 0.504 0.355 -3.012 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.285 1.019 -3.951 0.00 0.00 -0.000 A ATOM 6 C LIG 1 -0.056 2.368 -4.225 0.00 0.00 +0.017 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 0.519 5.232 -4.727 0.00 0.00 +0.426 C ATOM 8 O LIG 1 -0.417 4.931 -5.457 0.00 0.00 -0.224 OA ATOM 9 N LIG 1 1.190 4.401 -3.834 0.00 0.00 -0.142 N ATOM 10 H LIG 1 1.954 4.838 -3.307 0.00 0.00 +0.000 HD BRANCH 7 11 ATOM 11 O LIG 1 1.070 6.485 -4.680 0.00 0.00 -0.428 OA BRANCH 11 12 ATOM 12 C LIG 1 0.485 7.462 -5.550 0.00 0.00 +0.237 C BRANCH 12 16 ATOM 13 C LIG 1 2.538 11.194 -5.043 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.982 10.278 -5.997 0.00 0.00 -0.000 A ATOM 15 C LIG 1 2.314 9.064 -6.161 0.00 0.00 -0.001 A ATOM 16 C LIG 1 1.203 8.767 -5.372 0.00 0.00 +0.021 A ATOM 17 C LIG 1 0.759 9.684 -4.419 0.00 0.00 -0.001 A ATOM 18 C LIG 1 1.427 10.898 -4.255 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 0.255 -1.110 -2.714 0.00 0.00 +0.192 C BRANCH 19 20 ATOM 20 C LIG 1 -0.713 -1.374 -1.536 0.00 0.00 +0.114 C ATOM 21 C LIG 1 -2.171 -1.038 -1.850 0.00 0.00 +0.025 C ATOM 22 C LIG 1 -0.285 -0.776 -0.195 0.00 0.00 +0.025 C BRANCH 20 23 ATOM 23 N LIG 1 -0.690 -2.840 -1.339 0.00 0.00 -0.169 N ATOM 24 H LIG 1 -0.425 -3.201 -0.446 0.00 0.00 +0.000 HD ATOM 25 C LIG 1 -1.017 -3.715 -2.328 0.00 0.00 +0.421 C ATOM 26 O LIG 1 -1.361 -3.439 -3.473 0.00 0.00 -0.225 OA BRANCH 25 27 ATOM 27 O LIG 1 -0.899 -4.985 -1.838 0.00 0.00 -0.441 OA BRANCH 27 28 ATOM 28 C LIG 1 -1.208 -6.040 -2.756 0.00 0.00 +0.138 C ATOM 29 C LIG 1 -2.662 -5.886 -3.202 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -1.009 -7.363 -2.021 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -0.260 -5.939 -3.950 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 20 23 ENDBRANCH 19 20 BRANCH 19 32 ATOM 32 O LIG 1 1.518 -1.743 -2.481 0.00 0.00 -0.216 OA ATOM 33 H LIG 1 2.032 -1.626 -3.293 0.00 0.00 +0.000 HD ENDBRANCH 19 32 ENDBRANCH 4 19 TORSDOF 10 ENDMDL MODEL 3398 REMARK Name = DCSD003726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.400 -5.449 0.643 0.00 0.00 +0.193 C ATOM 2 N LIG 1 -2.128 -6.505 -0.062 0.00 0.00 -0.077 NA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -3.046 -4.733 4.103 0.00 0.00 +0.181 A ATOM 4 S LIG 1 -2.837 -6.391 4.492 0.00 0.00 -0.038 S ATOM 5 C LIG 1 -2.532 -6.717 2.837 0.00 0.00 +0.109 A ATOM 6 CL LIG 1 -2.195 -8.309 2.311 0.00 0.00 -0.073 Cl ATOM 7 C LIG 1 -2.610 -5.545 2.113 0.00 0.00 +0.125 A ATOM 8 N LIG 1 -2.905 -4.407 2.837 0.00 0.00 -0.220 NA BRANCH 3 9 ATOM 9 N LIG 1 -3.341 -3.849 5.093 0.00 0.00 -0.205 N ATOM 10 H LIG 1 -3.873 -4.167 5.912 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -2.951 -2.444 5.091 0.00 0.00 +0.134 C BRANCH 11 12 ATOM 12 C LIG 1 -3.552 -1.722 6.338 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -2.897 -0.621 6.889 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -3.433 0.024 8.003 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -4.626 -0.431 8.566 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.282 -1.532 8.014 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -4.745 -2.177 6.900 0.00 0.00 -0.002 A ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 C LIG 1 -1.391 -2.489 5.084 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -0.688 -2.498 6.289 0.00 0.00 -0.002 A ATOM 20 C LIG 1 0.706 -2.538 6.283 0.00 0.00 -0.000 A ATOM 21 C LIG 1 1.398 -2.569 5.072 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.695 -2.560 3.867 0.00 0.00 -0.000 A ATOM 23 C LIG 1 -0.699 -2.520 3.873 0.00 0.00 -0.002 A ENDBRANCH 11 18 BRANCH 11 27 ATOM 24 C LIG 1 -4.663 -0.435 1.633 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.312 -1.535 2.192 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -4.763 -2.179 3.301 0.00 0.00 -0.002 A ATOM 27 C LIG 1 -3.565 -1.723 3.850 0.00 0.00 +0.003 A ATOM 28 C LIG 1 -2.916 -0.622 3.291 0.00 0.00 -0.002 A ATOM 29 C LIG 1 -3.465 0.022 2.182 0.00 0.00 -0.000 A ENDBRANCH 11 27 ENDBRANCH 9 11 ENDBRANCH 3 9 ENDBRANCH 1 7 BRANCH 1 30 ATOM 30 C LIG 1 -2.515 -4.102 -0.021 0.00 0.00 +0.288 C ATOM 31 O LIG 1 -3.608 -3.757 -0.439 0.00 0.00 -0.267 OA ATOM 32 N LIG 1 -1.315 -3.447 -0.056 0.00 0.00 -0.190 N ATOM 33 H LIG 1 -0.488 -3.862 0.346 0.00 0.00 +0.000 HD BRANCH 32 34 ATOM 34 C LIG 1 -1.166 -2.123 -0.654 0.00 0.00 +0.201 C ATOM 35 C LIG 1 0.148 -1.402 -0.280 0.00 0.00 +0.157 C ATOM 36 S LIG 1 -0.013 0.279 0.364 0.00 0.00 -0.114 S ATOM 37 C LIG 1 1.685 0.744 -0.119 0.00 0.00 +0.084 C ATOM 38 C LIG 1 2.070 0.346 -1.542 0.00 0.00 +0.003 C ATOM 39 C LIG 1 1.413 -0.599 -2.255 0.00 0.00 +0.125 C ATOM 40 N LIG 1 0.408 -1.329 -1.707 0.00 0.00 -0.242 N ATOM 41 C LIG 1 -0.597 -2.141 -2.102 0.00 0.00 +0.253 C ATOM 42 O LIG 1 -0.934 -2.609 -3.164 0.00 0.00 -0.273 OA BRANCH 38 43 ATOM 43 C LIG 1 3.249 1.140 -2.052 0.00 0.00 +0.119 C ATOM 44 CL LIG 1 2.590 2.563 -2.848 0.00 0.00 -0.109 Cl ENDBRANCH 38 43 BRANCH 39 45 ATOM 45 C LIG 1 1.712 -0.835 -3.675 0.00 0.00 +0.355 C ATOM 46 O LIG 1 1.592 0.018 -4.537 0.00 0.00 -0.243 OA BRANCH 45 47 ATOM 47 O LIG 1 2.124 -2.119 -3.820 0.00 0.00 -0.440 OA BRANCH 47 48 ATOM 48 C LIG 1 2.456 -2.504 -5.157 0.00 0.00 +0.235 C BRANCH 48 49 ATOM 49 C LIG 1 2.891 -3.940 -5.160 0.00 0.00 +0.021 A ATOM 50 C LIG 1 2.016 -4.934 -4.721 0.00 0.00 +0.002 A ATOM 51 C LIG 1 2.421 -6.269 -4.724 0.00 0.00 +0.037 A ATOM 52 C LIG 1 3.699 -6.610 -5.165 0.00 0.00 +0.139 A ATOM 53 C LIG 1 4.574 -5.616 -5.604 0.00 0.00 +0.037 A ATOM 54 C LIG 1 4.170 -4.281 -5.601 0.00 0.00 +0.002 A BRANCH 52 55 ATOM 55 O LIG 1 4.093 -7.913 -5.169 0.00 0.00 -0.471 OA ATOM 56 C LIG 1 3.150 -8.878 -4.708 0.00 0.00 +0.253 C ENDBRANCH 52 55 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 39 45 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 2 57 ATOM 57 O LIG 1 -1.975 -6.198 -1.421 0.00 0.00 -0.377 OA BRANCH 57 58 ATOM 58 C LIG 1 -1.682 -7.401 -2.114 0.00 0.00 +0.239 C ATOM 59 C LIG 1 -1.512 -7.093 -3.587 0.00 0.00 +0.054 C ENDBRANCH 57 58 ENDBRANCH 2 57 TORSDOF 16 ENDMDL MODEL 3399 REMARK Name = DCSD003727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.443 2.359 1.534 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -5.415 3.139 1.003 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -4.085 2.764 1.195 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.783 1.609 1.917 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -4.811 0.829 2.447 0.00 0.00 -0.022 A ATOM 6 C LIG 1 -6.141 1.204 2.255 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -5.728 4.343 0.251 0.00 0.00 +0.265 C ATOM 8 O LIG 1 -6.818 4.455 -0.337 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 -4.763 5.358 0.245 0.00 0.00 -0.197 N ATOM 10 H LIG 1 -3.917 5.241 0.793 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -4.936 6.621 -0.436 0.00 0.00 +0.142 C BRANCH 11 12 ATOM 12 C LIG 1 -4.439 6.569 -1.851 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -5.342 6.495 -2.906 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.832 6.448 -4.194 0.00 0.00 +0.099 A ATOM 15 N LIG 1 -3.513 6.470 -4.487 0.00 0.00 -0.242 NA ATOM 16 C LIG 1 -2.666 6.542 -3.436 0.00 0.00 +0.099 A ATOM 17 C LIG 1 -3.074 6.593 -2.113 0.00 0.00 +0.018 A ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 18 ATOM 18 C LIG 1 -4.486 -0.419 3.229 0.00 0.00 +0.028 C BRANCH 18 19 ATOM 19 C LIG 1 -4.392 -1.685 2.367 0.00 0.00 +0.028 C BRANCH 19 20 ATOM 20 C LIG 1 -4.099 -2.963 3.150 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 N LIG 1 -2.835 -2.911 3.847 0.00 0.00 -0.169 N ATOM 22 H LIG 1 -2.825 -2.548 4.795 0.00 0.00 +0.000 HD ATOM 23 C LIG 1 -1.640 -3.326 3.297 0.00 0.00 +0.421 C ATOM 24 O LIG 1 -1.492 -3.785 2.170 0.00 0.00 -0.225 OA BRANCH 23 25 ATOM 25 O LIG 1 -0.628 -3.152 4.201 0.00 0.00 -0.441 OA BRANCH 25 26 ATOM 26 C LIG 1 0.675 -3.542 3.765 0.00 0.00 +0.138 C ATOM 27 C LIG 1 0.651 -5.034 3.436 0.00 0.00 +0.044 C ATOM 28 C LIG 1 1.646 -3.260 4.909 0.00 0.00 +0.044 C ATOM 29 C LIG 1 1.042 -2.717 2.532 0.00 0.00 +0.044 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 5 18 TORSDOF 9 ENDMDL MODEL 3400 REMARK Name = DCSD003728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.264 1.935 3.039 0.00 0.00 -0.063 C ATOM 2 C LIG 1 -3.730 1.375 3.958 0.00 0.00 -0.062 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -4.900 2.599 1.942 0.00 0.00 +0.042 A ATOM 4 C LIG 1 -5.940 3.498 2.180 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -6.561 4.144 1.112 0.00 0.00 +0.076 A ATOM 6 C LIG 1 -6.141 3.893 -0.195 0.00 0.00 +0.290 A ATOM 7 C LIG 1 -5.101 2.994 -0.432 0.00 0.00 +0.076 A ATOM 8 C LIG 1 -4.481 2.347 0.636 0.00 0.00 +0.015 A BRANCH 6 9 ATOM 9 N LIG 1 -6.774 4.551 -1.283 0.00 0.00 +0.081 N ATOM 10 O LIG 1 -7.707 5.355 -1.047 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 -6.381 4.310 -2.450 0.00 0.00 -0.576 OA ENDBRANCH 6 9 ENDBRANCH 1 3 BRANCH 2 12 ATOM 12 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.194 C BRANCH 12 13 ATOM 13 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.154 N ATOM 14 H LIG 1 -0.987 0.659 4.748 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -1.716 -1.185 4.184 0.00 0.00 +0.422 C ATOM 16 O LIG 1 -2.639 -1.979 4.034 0.00 0.00 -0.225 OA BRANCH 15 17 ATOM 17 O LIG 1 -0.408 -1.455 3.888 0.00 0.00 -0.441 OA BRANCH 17 18 ATOM 18 C LIG 1 -0.139 -2.759 3.370 0.00 0.00 +0.138 C ATOM 19 C LIG 1 -0.560 -3.792 4.414 0.00 0.00 +0.044 C ATOM 20 C LIG 1 1.362 -2.847 3.103 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -0.928 -2.940 2.075 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 ENDBRANCH 2 12 TORSDOF 6 ENDMDL MODEL 3401 REMARK Name = DCSD003729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.838 -0.581 5.821 0.00 0.00 +0.193 C ATOM 2 N LIG 1 1.821 -1.282 4.728 0.00 0.00 -0.077 NA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 1.833 -1.268 9.346 0.00 0.00 +0.181 A ATOM 4 S LIG 1 1.812 -2.954 9.025 0.00 0.00 -0.038 S ATOM 5 C LIG 1 1.813 -2.609 7.345 0.00 0.00 +0.109 A ATOM 6 CL LIG 1 1.796 -3.876 6.197 0.00 0.00 -0.073 Cl ATOM 7 C LIG 1 1.831 -1.243 7.153 0.00 0.00 +0.125 A ATOM 8 N LIG 1 1.842 -0.473 8.300 0.00 0.00 -0.220 NA BRANCH 3 9 ATOM 9 N LIG 1 1.839 -0.837 10.636 0.00 0.00 -0.205 N ATOM 10 H LIG 1 1.386 -1.406 11.360 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 2.457 0.403 11.091 0.00 0.00 +0.134 C BRANCH 11 12 ATOM 12 C LIG 1 2.174 0.613 12.611 0.00 0.00 +0.003 A ATOM 13 C LIG 1 3.080 1.326 13.397 0.00 0.00 -0.002 A ATOM 14 C LIG 1 2.828 1.514 14.756 0.00 0.00 -0.000 A ATOM 15 C LIG 1 1.670 0.989 15.329 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.764 0.276 14.544 0.00 0.00 -0.000 A ATOM 17 C LIG 1 1.016 0.088 13.185 0.00 0.00 -0.002 A ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 C LIG 1 3.969 0.213 10.754 0.00 0.00 +0.003 A ATOM 19 C LIG 1 4.828 -0.352 11.697 0.00 0.00 -0.002 A ATOM 20 C LIG 1 6.179 -0.522 11.396 0.00 0.00 -0.000 A ATOM 21 C LIG 1 6.672 -0.127 10.152 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.814 0.438 9.209 0.00 0.00 -0.000 A ATOM 23 C LIG 1 4.462 0.608 9.510 0.00 0.00 -0.002 A ENDBRANCH 11 18 BRANCH 11 27 ATOM 24 C LIG 1 0.625 3.797 9.078 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -0.113 2.634 9.294 0.00 0.00 -0.000 A ATOM 26 C LIG 1 0.475 1.545 9.940 0.00 0.00 -0.002 A ATOM 27 C LIG 1 1.800 1.621 10.369 0.00 0.00 +0.003 A ATOM 28 C LIG 1 2.538 2.785 10.152 0.00 0.00 -0.002 A ATOM 29 C LIG 1 1.950 3.873 9.506 0.00 0.00 -0.000 A ENDBRANCH 11 27 ENDBRANCH 9 11 ENDBRANCH 3 9 ENDBRANCH 1 7 BRANCH 1 30 ATOM 30 C LIG 1 1.857 0.924 5.757 0.00 0.00 +0.288 C ATOM 31 O LIG 1 0.789 1.514 5.731 0.00 0.00 -0.267 OA ATOM 32 N LIG 1 3.133 1.416 5.734 0.00 0.00 -0.190 N ATOM 33 H LIG 1 3.927 0.796 5.773 0.00 0.00 +0.000 HD BRANCH 32 34 ATOM 34 C LIG 1 3.416 2.849 5.669 0.00 0.00 +0.201 C ATOM 35 C LIG 1 4.873 3.224 6.016 0.00 0.00 +0.157 C ATOM 36 S LIG 1 5.094 4.507 7.270 0.00 0.00 -0.114 S ATOM 37 C LIG 1 6.757 4.960 6.670 0.00 0.00 +0.084 C ATOM 38 C LIG 1 6.859 5.137 5.157 0.00 0.00 +0.003 C ATOM 39 C LIG 1 5.954 4.631 4.286 0.00 0.00 +0.125 C ATOM 40 N LIG 1 4.931 3.843 4.704 0.00 0.00 -0.242 N ATOM 41 C LIG 1 3.756 3.363 4.241 0.00 0.00 +0.253 C ATOM 42 O LIG 1 3.194 3.400 3.171 0.00 0.00 -0.273 OA BRANCH 38 43 ATOM 43 C LIG 1 8.068 5.950 4.762 0.00 0.00 +0.119 C ATOM 44 CL LIG 1 7.550 7.631 4.718 0.00 0.00 -0.109 Cl ENDBRANCH 38 43 BRANCH 39 45 ATOM 45 C LIG 1 5.999 4.962 2.854 0.00 0.00 +0.355 C ATOM 46 O LIG 1 5.902 6.098 2.425 0.00 0.00 -0.243 OA BRANCH 45 47 ATOM 47 O LIG 1 6.162 3.814 2.152 0.00 0.00 -0.440 OA BRANCH 47 48 ATOM 48 C LIG 1 6.226 3.973 0.731 0.00 0.00 +0.235 C BRANCH 48 49 ATOM 49 C LIG 1 6.407 2.626 0.095 0.00 0.00 +0.021 A ATOM 50 C LIG 1 5.334 2.009 -0.548 0.00 0.00 +0.002 A ATOM 51 C LIG 1 5.502 0.757 -1.139 0.00 0.00 +0.037 A ATOM 52 C LIG 1 6.743 0.122 -1.089 0.00 0.00 +0.139 A ATOM 53 C LIG 1 7.816 0.740 -0.446 0.00 0.00 +0.037 A ATOM 54 C LIG 1 7.648 1.992 0.146 0.00 0.00 +0.002 A BRANCH 52 55 ATOM 55 O LIG 1 6.907 -1.099 -1.667 0.00 0.00 -0.471 OA ATOM 56 C LIG 1 5.769 -1.672 -2.308 0.00 0.00 +0.253 C ENDBRANCH 52 55 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 39 45 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 2 57 ATOM 57 O LIG 1 1.825 -0.467 3.588 0.00 0.00 -0.381 OA BRANCH 57 58 ATOM 58 C LIG 1 1.806 -1.310 2.442 0.00 0.00 +0.196 C ATOM 59 C LIG 1 0.374 -1.659 2.065 0.00 0.00 +0.046 C ATOM 60 C LIG 1 -0.140 -0.410 1.353 0.00 0.00 +0.004 C ATOM 61 C LIG 1 1.095 0.298 0.793 0.00 0.00 +0.004 C ATOM 62 C LIG 1 2.300 -0.531 1.233 0.00 0.00 +0.046 C ENDBRANCH 57 58 ENDBRANCH 2 57 TORSDOF 16 ENDMDL MODEL 3402 REMARK Name = DCSD003730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.686 -0.763 0.337 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.230 -2.002 0.748 0.00 0.00 -0.165 N ATOM 3 H LIG 1 -0.728 -2.325 0.785 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 1.334 -2.853 1.152 0.00 0.00 -0.231 N ATOM 5 C LIG 1 1.177 -4.197 1.626 0.00 0.00 +0.155 C ATOM 6 C LIG 1 2.459 -2.078 0.967 0.00 0.00 +0.190 A ATOM 7 C LIG 1 2.082 -0.779 0.462 0.00 0.00 +0.179 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 3.712 -2.440 1.207 0.00 0.00 -0.106 N ATOM 9 H LIG 1 3.979 -3.397 1.527 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 4.533 -1.829 1.005 0.00 0.00 +0.000 HD ENDBRANCH 6 8 BRANCH 7 11 ATOM 11 N LIG 1 2.945 0.334 0.132 0.00 0.00 -0.025 NA ATOM 12 O LIG 1 4.105 0.047 0.336 0.00 0.00 -0.143 OA ENDBRANCH 7 11 TORSDOF 2 ENDMDL MODEL 3403 REMARK Name = DCSD003731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.759 1.382 0.574 0.00 0.00 +0.162 C ATOM 2 N LIG 1 -1.495 0.226 -0.027 0.00 0.00 -0.233 N ATOM 3 N LIG 1 -0.672 -0.692 -0.583 0.00 0.00 -0.165 NA ATOM 4 C LIG 1 0.604 -0.222 -0.380 0.00 0.00 +0.140 C ATOM 5 C LIG 1 -2.945 0.057 -0.027 0.00 0.00 +0.155 C ATOM 6 C LIG 1 0.640 0.945 0.270 0.00 0.00 +0.128 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 1.741 1.643 0.636 0.00 0.00 -0.156 N ATOM 8 H LIG 1 1.598 2.525 1.130 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 3.062 1.233 0.381 0.00 0.00 +0.348 C ATOM 10 O LIG 1 3.341 0.190 -0.207 0.00 0.00 -0.248 OA ATOM 11 N LIG 1 3.970 2.170 0.884 0.00 0.00 -0.161 N ATOM 12 H LIG 1 3.565 2.982 1.345 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 5.383 2.127 0.831 0.00 0.00 +0.075 A ATOM 14 C LIG 1 6.043 0.897 0.825 0.00 0.00 +0.016 A ATOM 15 C LIG 1 7.436 0.854 0.772 0.00 0.00 -0.003 A ATOM 16 C LIG 1 8.169 2.040 0.727 0.00 0.00 -0.020 A ATOM 17 C LIG 1 7.509 3.269 0.733 0.00 0.00 -0.003 A ATOM 18 C LIG 1 6.116 3.312 0.786 0.00 0.00 +0.016 A BRANCH 16 19 ATOM 19 C LIG 1 9.659 1.993 0.671 0.00 0.00 +0.048 C BRANCH 19 20 ATOM 20 C LIG 1 10.218 1.953 -0.757 0.00 0.00 +0.102 C BRANCH 20 21 ATOM 21 N LIG 1 9.747 0.813 -1.496 0.00 0.00 -0.243 N ATOM 22 C LIG 1 8.564 0.866 -2.263 0.00 0.00 +0.405 C ATOM 23 O LIG 1 7.839 1.854 -2.375 0.00 0.00 -0.226 OA BRANCH 21 24 ATOM 24 C LIG 1 10.555 -0.406 -1.415 0.00 0.00 +0.129 C BRANCH 24 25 ATOM 25 C LIG 1 11.592 -0.405 -2.524 0.00 0.00 +0.164 C BRANCH 25 26 ATOM 26 O LIG 1 10.935 -0.391 -3.785 0.00 0.00 -0.349 OA ATOM 27 C LIG 1 11.866 -0.396 -4.858 0.00 0.00 +0.174 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 BRANCH 22 28 ATOM 28 O LIG 1 8.300 -0.326 -2.883 0.00 0.00 -0.442 OA BRANCH 28 29 ATOM 29 C LIG 1 7.114 -0.372 -3.687 0.00 0.00 +0.138 C ATOM 30 C LIG 1 5.909 -0.084 -2.792 0.00 0.00 +0.044 C ATOM 31 C LIG 1 7.017 -1.774 -4.284 0.00 0.00 +0.044 C ATOM 32 C LIG 1 7.236 0.676 -4.792 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 11 13 ENDBRANCH 6 7 BRANCH 1 33 ATOM 33 N LIG 1 -1.000 1.589 1.996 0.00 0.00 -0.210 NA ATOM 34 H LIG 1 -2.003 1.554 2.174 0.00 0.00 +0.000 HD BRANCH 33 35 ATOM 35 C LIG 1 -0.480 2.879 2.429 0.00 0.00 +0.134 C BRANCH 35 39 ATOM 36 C LIG 1 -2.368 4.057 6.168 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.216 2.705 5.859 0.00 0.00 -0.000 A ATOM 38 C LIG 1 -1.611 2.328 4.660 0.00 0.00 -0.002 A ATOM 39 C LIG 1 -1.157 3.302 3.771 0.00 0.00 +0.003 A ATOM 40 C LIG 1 -1.310 4.654 4.080 0.00 0.00 -0.002 A ATOM 41 C LIG 1 -1.915 5.031 5.279 0.00 0.00 -0.000 A ENDBRANCH 35 39 BRANCH 35 42 ATOM 42 C LIG 1 -0.801 3.832 1.235 0.00 0.00 +0.003 A ATOM 43 C LIG 1 0.129 4.002 0.210 0.00 0.00 -0.002 A ATOM 44 C LIG 1 -0.157 4.854 -0.857 0.00 0.00 -0.000 A ATOM 45 C LIG 1 -1.373 5.535 -0.899 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -2.304 5.365 0.126 0.00 0.00 -0.000 A ATOM 47 C LIG 1 -2.018 4.513 1.194 0.00 0.00 -0.002 A ENDBRANCH 35 42 BRANCH 35 48 ATOM 48 C LIG 1 1.044 2.761 2.746 0.00 0.00 +0.003 A ATOM 49 C LIG 1 1.875 3.871 2.597 0.00 0.00 -0.002 A ATOM 50 C LIG 1 3.236 3.766 2.880 0.00 0.00 -0.000 A ATOM 51 C LIG 1 3.767 2.550 3.312 0.00 0.00 +0.000 A ATOM 52 C LIG 1 2.936 1.440 3.462 0.00 0.00 -0.000 A ATOM 53 C LIG 1 1.574 1.545 3.179 0.00 0.00 -0.002 A ENDBRANCH 35 48 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 15 ENDMDL MODEL 3404 REMARK Name = DCSD003732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.068 3.117 -3.355 0.00 0.00 +0.000 C ATOM 2 N LIG 1 0.004 1.831 -2.596 0.00 0.00 +0.000 N ATOM 3 N LIG 1 -1.174 1.188 -2.737 0.00 0.00 +0.000 NA ATOM 4 C LIG 1 -1.928 1.973 -3.575 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -1.296 3.082 -3.971 0.00 0.00 +0.000 C ENDROOT BRANCH 5 6 ATOM 6 N LIG 1 -1.763 4.035 -4.811 0.00 0.00 +0.000 N ATOM 7 H LIG 1 -1.153 4.826 -5.015 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -3.032 4.003 -5.418 0.00 0.00 +0.000 C ATOM 9 O LIG 1 -3.841 3.095 -5.238 0.00 0.00 +0.000 OA ATOM 10 N LIG 1 -3.214 5.129 -6.228 0.00 0.00 +0.000 N ATOM 11 H LIG 1 -2.437 5.784 -6.263 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 -4.347 5.467 -7.005 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -4.351 6.641 -7.757 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -5.469 6.975 -8.523 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -6.581 6.134 -8.536 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.577 4.959 -7.783 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.460 4.626 -7.018 0.00 0.00 +0.000 A BRANCH 15 18 ATOM 18 C LIG 1 -7.776 6.490 -9.354 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 C LIG 1 -7.726 5.938 -10.784 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 N LIG 1 -8.881 6.314 -11.556 0.00 0.00 +0.000 N ATOM 21 C LIG 1 -8.907 7.502 -12.317 0.00 0.00 +0.000 C ATOM 22 O LIG 1 -9.857 7.884 -12.997 0.00 0.00 +0.000 OA BRANCH 20 23 ATOM 23 C LIG 1 -10.028 5.404 -11.514 0.00 0.00 +0.000 C BRANCH 23 24 ATOM 24 C LIG 1 -9.906 4.378 -12.625 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 O LIG 1 -9.912 5.041 -13.883 0.00 0.00 +0.000 OA BRANCH 25 26 ATOM 26 SI LIG 1 -9.299 4.260 -15.234 0.00 0.00 +0.000 Si ATOM 27 C LIG 1 -7.419 4.332 -15.269 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -9.811 2.447 -15.207 0.00 0.00 +0.000 C BRANCH 26 29 ATOM 29 C LIG 1 -9.957 5.026 -16.821 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -9.369 4.296 -18.049 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -9.564 6.519 -16.895 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -11.497 4.915 -16.867 0.00 0.00 +0.000 C ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 BRANCH 21 33 ATOM 33 O LIG 1 -7.733 8.202 -12.216 0.00 0.00 +0.000 OA BRANCH 33 34 ATOM 34 C LIG 1 -7.662 9.426 -12.957 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -7.839 9.108 -14.441 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -6.288 10.040 -12.700 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -8.768 10.357 -12.464 0.00 0.00 +0.000 C ENDBRANCH 33 34 ENDBRANCH 21 33 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 10 12 ENDBRANCH 5 6 BRANCH 1 38 ATOM 38 N LIG 1 0.299 4.301 -2.537 0.00 0.00 +0.000 NA ATOM 39 H LIG 1 -0.113 5.112 -2.998 0.00 0.00 +0.000 HD BRANCH 38 40 ATOM 40 C LIG 1 1.724 4.530 -2.345 0.00 0.00 +0.000 C BRANCH 40 41 ATOM 41 C LIG 1 2.250 3.659 -1.161 0.00 0.00 +0.000 A ATOM 42 C LIG 1 3.579 3.234 -1.145 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.049 2.455 -0.088 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.191 2.101 0.954 0.00 0.00 +0.000 A ATOM 45 C LIG 1 1.863 2.526 0.938 0.00 0.00 +0.000 A ATOM 46 C LIG 1 1.392 3.305 -0.120 0.00 0.00 +0.000 A ENDBRANCH 40 41 BRANCH 40 47 ATOM 47 C LIG 1 2.352 4.159 -3.725 0.00 0.00 +0.000 A ATOM 48 C LIG 1 2.777 2.853 -3.969 0.00 0.00 +0.000 A ATOM 49 C LIG 1 3.338 2.521 -5.202 0.00 0.00 +0.000 A ATOM 50 C LIG 1 3.475 3.495 -6.191 0.00 0.00 +0.000 A ATOM 51 C LIG 1 3.050 4.801 -5.947 0.00 0.00 +0.000 A ATOM 52 C LIG 1 2.489 5.133 -4.714 0.00 0.00 +0.000 A ENDBRANCH 40 47 BRANCH 40 56 ATOM 53 C LIG 1 2.414 8.659 -1.158 0.00 0.00 +0.000 A ATOM 54 C LIG 1 1.210 8.032 -0.837 0.00 0.00 +0.000 A ATOM 55 C LIG 1 0.989 6.709 -1.217 0.00 0.00 +0.000 A ATOM 56 C LIG 1 1.972 6.011 -1.919 0.00 0.00 +0.000 A ATOM 57 C LIG 1 3.176 6.638 -2.241 0.00 0.00 +0.000 A ATOM 58 C LIG 1 3.397 7.962 -1.860 0.00 0.00 +0.000 A ENDBRANCH 40 56 ENDBRANCH 38 40 ENDBRANCH 1 38 BRANCH 2 59 ATOM 59 C LIG 1 1.088 1.279 -1.780 0.00 0.00 +0.000 C BRANCH 59 60 ATOM 60 C LIG 1 1.498 -0.061 -2.355 0.00 0.00 +0.000 C BRANCH 60 61 ATOM 61 O LIG 1 2.570 -0.591 -1.590 0.00 0.00 +0.000 OA BRANCH 61 62 ATOM 62 SI LIG 1 3.231 -2.077 -2.003 0.00 0.00 +0.000 Si ATOM 63 C LIG 1 1.935 -3.439 -1.942 0.00 0.00 +0.000 C ATOM 64 C LIG 1 3.916 -2.005 -3.757 0.00 0.00 +0.000 C BRANCH 62 65 ATOM 65 C LIG 1 4.641 -2.540 -0.848 0.00 0.00 +0.000 C ATOM 66 C LIG 1 5.222 -3.916 -1.241 0.00 0.00 +0.000 C ATOM 67 C LIG 1 4.133 -2.614 0.610 0.00 0.00 +0.000 C ATOM 68 C LIG 1 5.765 -1.484 -0.929 0.00 0.00 +0.000 C ENDBRANCH 62 65 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 2 59 TORSDOF 22 ENDMDL MODEL 3405 REMARK Name = DCSD003733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.680 -0.472 -0.212 0.00 0.00 +0.162 C ATOM 2 N LIG 1 -0.779 -0.661 -0.487 0.00 0.00 -0.233 N ATOM 3 N LIG 1 -1.515 0.437 -0.202 0.00 0.00 -0.165 NA ATOM 4 C LIG 1 -0.623 1.381 0.247 0.00 0.00 +0.140 C ATOM 5 C LIG 1 -1.387 -1.878 -1.017 0.00 0.00 +0.155 C ATOM 6 C LIG 1 0.640 0.945 0.270 0.00 0.00 +0.128 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 1.741 1.643 0.636 0.00 0.00 -0.157 N ATOM 8 H LIG 1 2.642 1.167 0.599 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 1.722 2.977 1.064 0.00 0.00 +0.344 C ATOM 10 O LIG 1 0.705 3.664 1.155 0.00 0.00 -0.249 OA ATOM 11 N LIG 1 3.003 3.429 1.375 0.00 0.00 -0.185 N ATOM 12 H LIG 1 3.783 2.788 1.268 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 3.270 4.769 1.841 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 3.204 4.873 3.356 0.00 0.00 +0.142 C BRANCH 14 15 ATOM 15 N LIG 1 1.917 4.488 3.867 0.00 0.00 -0.167 N ATOM 16 H LIG 1 1.206 5.210 3.967 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 1.586 3.196 4.231 0.00 0.00 +0.421 C ATOM 18 O LIG 1 2.332 2.224 4.168 0.00 0.00 -0.225 OA BRANCH 17 19 ATOM 19 O LIG 1 0.295 3.154 4.677 0.00 0.00 -0.441 OA BRANCH 19 20 ATOM 20 C LIG 1 -0.182 1.868 5.090 0.00 0.00 +0.138 C ATOM 21 C LIG 1 -0.111 0.917 3.896 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -1.627 2.041 5.554 0.00 0.00 +0.044 C ATOM 23 C LIG 1 0.695 1.369 6.237 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 6 7 BRANCH 1 24 ATOM 24 N LIG 1 1.550 -0.664 -1.365 0.00 0.00 -0.210 NA ATOM 25 H LIG 1 1.291 -1.528 -1.840 0.00 0.00 +0.000 HD BRANCH 24 26 ATOM 26 C LIG 1 2.946 -0.741 -0.956 0.00 0.00 +0.134 C BRANCH 26 30 ATOM 27 C LIG 1 5.302 -2.643 -4.080 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.150 -1.929 -4.412 0.00 0.00 -0.000 A ATOM 29 C LIG 1 3.395 -1.320 -3.410 0.00 0.00 -0.002 A ATOM 30 C LIG 1 3.792 -1.423 -2.077 0.00 0.00 +0.003 A ATOM 31 C LIG 1 4.944 -2.137 -1.745 0.00 0.00 -0.002 A ATOM 32 C LIG 1 5.699 -2.747 -2.747 0.00 0.00 -0.000 A ENDBRANCH 26 30 BRANCH 26 33 ATOM 33 C LIG 1 2.901 -1.550 0.378 0.00 0.00 +0.003 A ATOM 34 C LIG 1 2.767 -0.880 1.594 0.00 0.00 -0.002 A ATOM 35 C LIG 1 2.727 -1.603 2.787 0.00 0.00 -0.000 A ATOM 36 C LIG 1 2.820 -2.994 2.763 0.00 0.00 +0.000 A ATOM 37 C LIG 1 2.954 -3.664 1.547 0.00 0.00 -0.000 A ATOM 38 C LIG 1 2.994 -2.941 0.354 0.00 0.00 -0.002 A ENDBRANCH 26 33 BRANCH 26 39 ATOM 39 C LIG 1 3.537 0.696 -0.800 0.00 0.00 +0.003 A ATOM 40 C LIG 1 4.574 0.928 0.103 0.00 0.00 -0.002 A ATOM 41 C LIG 1 5.102 2.212 0.243 0.00 0.00 -0.000 A ATOM 42 C LIG 1 4.592 3.263 -0.519 0.00 0.00 +0.000 A ATOM 43 C LIG 1 3.555 3.030 -1.422 0.00 0.00 -0.000 A ATOM 44 C LIG 1 3.027 1.747 -1.563 0.00 0.00 -0.002 A ENDBRANCH 26 39 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 11 ENDMDL MODEL 3406 REMARK Name = DCSD003734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.298 -1.177 1.779 0.00 0.00 +0.001 A ATOM 2 C LIG 1 0.176 -0.994 0.401 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.287 -2.084 -0.462 0.00 0.00 +0.037 A ATOM 4 C LIG 1 0.522 -3.358 0.056 0.00 0.00 +0.172 A ATOM 5 O LIG 1 0.641 -4.386 -0.843 0.00 0.00 -0.468 OA ATOM 6 C LIG 1 1.215 -5.552 -0.246 0.00 0.00 +0.253 C ATOM 7 C LIG 1 0.554 -5.839 1.088 0.00 0.00 +0.253 C ATOM 8 O LIG 1 0.815 -4.776 2.008 0.00 0.00 -0.468 OA ATOM 9 C LIG 1 0.617 -3.546 1.437 0.00 0.00 +0.172 A ATOM 10 C LIG 1 0.520 -2.453 2.299 0.00 0.00 +0.040 A ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -0.067 0.371 -0.150 0.00 0.00 +0.136 C BRANCH 11 12 ATOM 12 N LIG 1 1.114 0.938 -0.749 0.00 0.00 -0.126 NA ATOM 13 H LIG 1 1.723 0.343 -1.286 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 1.206 1.939 -0.796 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3407 REMARK Name = DCSD003735 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.073 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.153 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.196 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.248 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.194 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.175 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.629 -1.167 3.326 0.00 0.00 -0.106 N ATOM 8 H LIG 1 -3.150 -1.721 2.644 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -3.105 -1.209 4.629 0.00 0.00 +0.428 C ATOM 10 O LIG 1 -2.647 -0.631 5.607 0.00 0.00 -0.224 OA BRANCH 9 11 ATOM 11 O LIG 1 -4.205 -2.022 4.677 0.00 0.00 -0.429 OA ATOM 12 C LIG 1 -4.820 -2.174 5.962 0.00 0.00 +0.257 C ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 2 13 ATOM 13 N LIG 1 1.017 1.740 4.058 0.00 0.00 -0.218 N ATOM 14 H LIG 1 1.790 2.218 3.642 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 0.744 1.873 5.452 0.00 0.00 +0.137 C ENDBRANCH 2 13 BRANCH 6 16 ATOM 16 N LIG 1 0.132 0.021 -0.313 0.00 0.00 -0.107 N ATOM 17 H LIG 1 -0.455 -0.505 -0.924 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 0.893 0.568 -0.654 0.00 0.00 +0.000 HD ENDBRANCH 6 16 TORSDOF 4 ENDMDL MODEL 3408 REMARK Name = DCSD003736 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.298 -2.563 4.414 0.00 0.00 +0.250 A ATOM 2 N LIG 1 0.994 -2.623 5.561 0.00 0.00 -0.182 NA ATOM 3 C LIG 1 0.821 -3.774 6.229 0.00 0.00 +0.228 A ATOM 4 CL LIG 1 1.669 -3.941 7.703 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 0.049 -4.808 5.858 0.00 0.00 -0.187 NA ATOM 6 C LIG 1 -0.586 -4.607 4.692 0.00 0.00 +0.228 A ATOM 7 CL LIG 1 -1.593 -5.871 4.140 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 -0.511 -3.513 3.917 0.00 0.00 -0.182 NA ENDROOT BRANCH 1 9 ATOM 9 N LIG 1 0.429 -1.380 3.652 0.00 0.00 -0.106 N ATOM 10 H LIG 1 1.044 -0.667 4.038 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -0.174 -1.072 2.448 0.00 0.00 +0.428 C ATOM 12 O LIG 1 -0.947 -1.765 1.797 0.00 0.00 -0.224 OA BRANCH 11 13 ATOM 13 O LIG 1 0.230 0.178 2.061 0.00 0.00 -0.433 OA BRANCH 13 14 ATOM 14 C LIG 1 -0.305 0.656 0.822 0.00 0.00 +0.210 C ATOM 15 C LIG 1 0.242 2.041 0.550 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 3409 REMARK Name = DCSD003737 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.293 -0.849 4.708 0.00 0.00 +0.419 S ATOM 2 O LIG 1 0.521 -0.323 6.095 0.00 0.00 -0.169 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 1.747 -1.092 4.037 0.00 0.00 -0.366 OA BRANCH 3 7 ATOM 4 C LIG 1 3.688 2.259 2.539 0.00 0.00 +0.003 A ATOM 5 C LIG 1 2.841 1.521 1.713 0.00 0.00 +0.040 A ATOM 6 C LIG 1 2.187 0.395 2.212 0.00 0.00 +0.174 A ATOM 7 C LIG 1 2.379 0.007 3.538 0.00 0.00 +0.195 A ATOM 8 C LIG 1 3.226 0.745 4.364 0.00 0.00 +0.042 A ATOM 9 C LIG 1 3.881 1.871 3.865 0.00 0.00 +0.003 A BRANCH 6 10 ATOM 10 O LIG 1 1.363 -0.319 1.394 0.00 0.00 -0.468 OA ATOM 11 C LIG 1 1.952 -1.384 0.650 0.00 0.00 +0.253 C ENDBRANCH 6 10 ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 O LIG 1 -0.161 -2.392 4.855 0.00 0.00 -0.366 OA BRANCH 12 13 ATOM 13 C LIG 1 -0.420 -3.058 3.681 0.00 0.00 +0.195 A ATOM 14 C LIG 1 0.310 -4.194 3.334 0.00 0.00 +0.174 A ATOM 15 C LIG 1 0.038 -4.861 2.139 0.00 0.00 +0.040 A ATOM 16 C LIG 1 -0.964 -4.390 1.291 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -1.694 -3.253 1.637 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -1.422 -2.587 2.832 0.00 0.00 +0.042 A BRANCH 14 19 ATOM 19 O LIG 1 1.292 -4.663 4.154 0.00 0.00 -0.468 OA ATOM 20 C LIG 1 1.991 -5.831 3.726 0.00 0.00 +0.253 C ENDBRANCH 14 19 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 3410 REMARK Name = DCSD003738 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.820 -3.773 6.230 0.00 0.00 +0.261 A ATOM 2 N LIG 1 0.048 -4.807 5.859 0.00 0.00 -0.181 NA ATOM 3 C LIG 1 -0.588 -4.606 4.694 0.00 0.00 +0.229 A ATOM 4 CL LIG 1 -1.594 -5.871 4.141 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 -0.512 -3.513 3.918 0.00 0.00 -0.182 NA ATOM 6 C LIG 1 0.297 -2.562 4.415 0.00 0.00 +0.250 A ATOM 7 N LIG 1 0.993 -2.622 5.561 0.00 0.00 -0.176 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 0.429 -1.380 3.652 0.00 0.00 -0.106 N ATOM 9 H LIG 1 1.044 -0.667 4.037 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.174 -1.072 2.448 0.00 0.00 +0.428 C ATOM 11 O LIG 1 -0.948 -1.765 1.798 0.00 0.00 -0.224 OA BRANCH 10 12 ATOM 12 O LIG 1 0.232 0.177 2.060 0.00 0.00 -0.433 OA BRANCH 12 13 ATOM 13 C LIG 1 -0.304 0.656 0.821 0.00 0.00 +0.210 C ATOM 14 C LIG 1 0.245 2.040 0.548 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 6 8 BRANCH 1 15 ATOM 15 N LIG 1 1.520 -3.910 7.449 0.00 0.00 -0.086 N ATOM 16 H LIG 1 1.455 -4.770 7.953 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 2.141 -3.182 7.737 0.00 0.00 +0.000 HD ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 3411 REMARK Name = DCSD003739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.967 -4.333 -0.111 0.00 0.00 +0.082 A ATOM 2 C LIG 1 2.455 -4.508 -1.396 0.00 0.00 +0.319 A ATOM 3 C LIG 1 1.397 -3.714 -1.839 0.00 0.00 +0.237 A ATOM 4 F LIG 1 0.895 -3.871 -3.073 0.00 0.00 -0.195 F ATOM 5 C LIG 1 0.853 -2.744 -0.998 0.00 0.00 +0.187 A ATOM 6 F LIG 1 -0.163 -1.987 -1.435 0.00 0.00 -0.200 F ATOM 7 C LIG 1 1.365 -2.569 0.288 0.00 0.00 +0.082 A ATOM 8 C LIG 1 2.422 -3.364 0.731 0.00 0.00 +0.064 A ENDROOT BRANCH 7 9 ATOM 9 N LIG 1 0.806 -1.592 1.119 0.00 0.00 -0.302 N ATOM 10 C LIG 1 0.826 -0.184 0.699 0.00 0.00 +0.113 C ATOM 11 C LIG 1 0.694 0.736 1.912 0.00 0.00 +0.118 C ATOM 12 N LIG 1 -0.447 0.344 2.739 0.00 0.00 -0.242 N ATOM 13 C LIG 1 -0.428 -1.048 3.178 0.00 0.00 +0.118 C ATOM 14 C LIG 1 -1.472 1.206 3.132 0.00 0.00 +0.405 C ATOM 15 O LIG 1 -2.412 0.880 3.855 0.00 0.00 -0.226 OA ATOM 16 C LIG 1 -0.317 -1.991 1.983 0.00 0.00 +0.113 C BRANCH 14 17 ATOM 17 O LIG 1 -1.323 2.469 2.623 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.337 3.416 2.979 0.00 0.00 +0.138 C ATOM 19 C LIG 1 -3.682 2.907 2.463 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -1.977 4.745 2.318 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -2.356 3.559 4.500 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 7 9 BRANCH 2 22 ATOM 22 N LIG 1 3.012 -5.496 -2.251 0.00 0.00 +0.083 N ATOM 23 O LIG 1 2.538 -5.639 -3.404 0.00 0.00 +0.042 OA ATOM 24 O LIG 1 3.962 -6.199 -1.830 0.00 0.00 -0.576 OA ENDBRANCH 2 22 BRANCH 8 25 ATOM 25 C LIG 1 2.980 -3.206 2.069 0.00 0.00 +0.236 C ATOM 26 O LIG 1 3.913 -3.891 2.491 0.00 0.00 -0.283 OA ENDBRANCH 8 25 TORSDOF 5 ENDMDL MODEL 3412 REMARK Name = DCSD003740 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.294 -1.057 0.821 0.00 0.00 -0.142 N ATOM 2 S LIG 1 -1.149 -0.127 0.661 0.00 0.00 +0.135 S ATOM 3 O LIG 1 -2.242 -1.039 0.367 0.00 0.00 -0.134 OA ATOM 4 O LIG 1 -1.242 0.783 1.788 0.00 0.00 -0.134 OA ATOM 5 N LIG 1 -0.822 0.789 -0.762 0.00 0.00 -0.142 N ATOM 6 C LIG 1 0.506 1.113 -1.209 0.00 0.00 +0.255 C ATOM 7 O LIG 1 0.727 1.723 -2.252 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 1.615 0.749 -0.265 0.00 0.00 +0.173 C ATOM 9 C LIG 1 1.567 -0.642 0.298 0.00 0.00 +0.255 C ATOM 10 O LIG 1 2.577 -1.336 0.375 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 0.182 -2.292 1.646 0.00 0.00 +0.149 C BRANCH 11 13 ATOM 12 C LIG 1 -1.599 -2.287 3.400 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -0.283 -1.995 3.042 0.00 0.00 +0.034 A ATOM 14 C LIG 1 0.586 -1.433 3.978 0.00 0.00 +0.139 A ATOM 15 C LIG 1 0.138 -1.162 5.271 0.00 0.00 +0.073 A ATOM 16 C LIG 1 -1.179 -1.454 5.628 0.00 0.00 +0.142 A ATOM 17 C LIG 1 -2.047 -2.016 4.692 0.00 0.00 +0.037 A BRANCH 14 18 ATOM 18 O LIG 1 1.875 -1.142 3.645 0.00 0.00 -0.472 OA ATOM 19 C LIG 1 2.693 -0.570 4.663 0.00 0.00 +0.253 C ENDBRANCH 14 18 BRANCH 16 20 ATOM 20 O LIG 1 -1.616 -1.191 6.890 0.00 0.00 -0.471 OA ATOM 21 C LIG 1 -0.676 -0.616 7.796 0.00 0.00 +0.253 C ENDBRANCH 16 20 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 5 22 ATOM 22 C LIG 1 -2.013 1.338 -1.468 0.00 0.00 +0.149 C BRANCH 22 23 ATOM 23 C LIG 1 -2.781 2.300 -0.610 0.00 0.00 +0.034 A ATOM 24 C LIG 1 -2.174 3.454 -0.113 0.00 0.00 +0.139 A ATOM 25 C LIG 1 -2.902 4.338 0.683 0.00 0.00 +0.073 A ATOM 26 C LIG 1 -4.238 4.068 0.982 0.00 0.00 +0.142 A ATOM 27 C LIG 1 -4.845 2.915 0.485 0.00 0.00 +0.037 A ATOM 28 C LIG 1 -4.117 2.031 -0.311 0.00 0.00 +0.004 A BRANCH 24 29 ATOM 29 O LIG 1 -0.870 3.732 -0.396 0.00 0.00 -0.472 OA ATOM 30 C LIG 1 -0.330 4.932 0.153 0.00 0.00 +0.253 C ENDBRANCH 24 29 BRANCH 26 31 ATOM 31 O LIG 1 -4.949 4.930 1.759 0.00 0.00 -0.471 OA ATOM 32 C LIG 1 -4.267 6.090 2.234 0.00 0.00 +0.253 C ENDBRANCH 26 31 ENDBRANCH 22 23 ENDBRANCH 5 22 TORSDOF 8 ENDMDL MODEL 3413 REMARK Name = DCSD003741 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.263 -0.263 0.581 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -0.207 0.740 0.947 0.00 0.00 +0.232 C ATOM 3 O LIG 1 -0.239 1.390 1.988 0.00 0.00 -0.283 OA ATOM 4 C LIG 1 0.900 0.919 -0.013 0.00 0.00 +0.064 C ATOM 5 C LIG 1 0.973 0.108 -1.081 0.00 0.00 +0.106 C ATOM 6 N LIG 1 0.099 -0.910 -1.387 0.00 0.00 -0.241 NA ATOM 7 C LIG 1 -0.931 -1.090 -0.623 0.00 0.00 +0.139 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 -2.461 0.421 0.285 0.00 0.00 -0.466 OA BRANCH 8 9 ATOM 9 C LIG 1 -3.605 -0.411 0.458 0.00 0.00 +0.232 C BRANCH 9 11 ATOM 10 C LIG 1 -5.316 1.333 1.023 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -4.838 0.377 0.127 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -5.506 0.153 -1.077 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -6.653 0.885 -1.384 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -7.131 1.841 -0.488 0.00 0.00 +0.139 A ATOM 15 C LIG 1 -6.463 2.065 0.715 0.00 0.00 +0.037 A BRANCH 14 16 ATOM 16 O LIG 1 -8.251 2.555 -0.787 0.00 0.00 -0.471 OA ATOM 17 C LIG 1 -8.885 2.276 -2.035 0.00 0.00 +0.253 C ENDBRANCH 14 16 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 5 18 ATOM 18 C LIG 1 2.098 0.267 -2.067 0.00 0.00 +0.254 C BRANCH 18 19 ATOM 19 O LIG 1 1.570 0.564 -3.344 0.00 0.00 -0.442 OA BRANCH 19 20 ATOM 20 C LIG 1 2.485 0.737 -4.350 0.00 0.00 +0.318 C ATOM 21 O LIG 1 3.700 0.657 -4.232 0.00 0.00 -0.250 OA ATOM 22 C LIG 1 1.785 1.044 -5.639 0.00 0.00 +0.121 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 5 18 TORSDOF 7 ENDMDL MODEL 3414 REMARK Name = DCSD003742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.461 0.421 0.285 0.00 0.00 -0.466 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.804 1.310 -0.754 0.00 0.00 +0.197 C ATOM 3 C LIG 1 -1.599 1.536 -1.621 0.00 0.00 +0.232 C ATOM 4 O LIG 1 -1.133 0.666 -2.352 0.00 0.00 -0.283 OA ATOM 5 C LIG 1 -0.981 2.876 -1.563 0.00 0.00 +0.063 C ATOM 6 CA LIG 1 -1.584 3.841 -0.851 0.00 0.00 +0.096 C ATOM 7 N LIG 1 -2.760 3.714 -0.146 0.00 0.00 -0.242 NA ATOM 8 C LIG 1 -3.330 2.552 -0.101 0.00 0.00 +0.139 C BRANCH 6 9 ATOM 9 C LIG 1 -0.976 5.215 -0.786 0.00 0.00 +0.228 C BRANCH 9 10 ATOM 10 O LIG 1 -1.891 6.162 -1.300 0.00 0.00 -0.213 OA ATOM 11 H LIG 1 -1.464 7.035 -1.242 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 -3.602 -0.256 0.806 0.00 0.00 +0.232 C BRANCH 12 14 ATOM 13 C LIG 1 -2.517 -2.377 1.589 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -3.165 -1.182 1.902 0.00 0.00 +0.021 A ATOM 15 C LIG 1 -3.406 -0.847 3.235 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.000 -1.708 4.254 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -2.353 -2.903 3.942 0.00 0.00 +0.139 A ATOM 18 C LIG 1 -2.111 -3.238 2.609 0.00 0.00 +0.037 A BRANCH 17 19 ATOM 19 O LIG 1 -1.958 -3.744 4.936 0.00 0.00 -0.471 OA ATOM 20 C LIG 1 -2.236 -3.341 6.276 0.00 0.00 +0.253 C ENDBRANCH 17 19 ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 3415 REMARK Name = DCSD003743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.563 -3.459 3.291 0.00 0.00 +0.521 C ATOM 2 O LIG 1 2.464 -3.998 3.224 0.00 0.00 -0.202 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 3.897 -2.235 2.695 0.00 0.00 -0.390 OA BRANCH 3 6 ATOM 4 C LIG 1 1.676 -1.352 -0.071 0.00 0.00 +0.003 A ATOM 5 C LIG 1 2.714 -1.943 0.648 0.00 0.00 +0.041 A ATOM 6 C LIG 1 2.878 -1.652 2.003 0.00 0.00 +0.185 A ATOM 7 C LIG 1 2.004 -0.769 2.637 0.00 0.00 +0.173 A ATOM 8 C LIG 1 0.966 -0.178 1.917 0.00 0.00 +0.040 A ATOM 9 C LIG 1 0.802 -0.469 0.563 0.00 0.00 +0.003 A BRANCH 7 10 ATOM 10 O LIG 1 2.154 -0.475 3.958 0.00 0.00 -0.468 OA ATOM 11 C LIG 1 1.218 0.436 4.530 0.00 0.00 +0.253 C ENDBRANCH 7 10 ENDBRANCH 3 6 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 O LIG 1 4.678 -3.946 3.961 0.00 0.00 -0.390 OA BRANCH 12 13 ATOM 13 C LIG 1 4.444 -5.170 4.593 0.00 0.00 +0.185 A ATOM 14 C LIG 1 3.979 -5.212 5.908 0.00 0.00 +0.173 A ATOM 15 C LIG 1 3.748 -6.441 6.527 0.00 0.00 +0.040 A ATOM 16 C LIG 1 3.982 -7.627 5.831 0.00 0.00 +0.003 A ATOM 17 C LIG 1 4.447 -7.585 4.517 0.00 0.00 +0.003 A ATOM 18 C LIG 1 4.678 -6.356 3.898 0.00 0.00 +0.041 A BRANCH 14 19 ATOM 19 O LIG 1 3.745 -4.061 6.597 0.00 0.00 -0.468 OA ATOM 20 C LIG 1 3.271 -4.191 7.936 0.00 0.00 +0.253 C ENDBRANCH 14 19 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 3416 REMARK Name = DCSD003744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.142 N ATOM 2 H LIG 1 -1.229 -0.595 5.339 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.425 C ATOM 4 O LIG 1 -1.248 -2.304 2.643 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -3.027 -3.286 4.636 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.083 A ATOM 7 C LIG 1 -2.986 -1.975 6.652 0.00 0.00 +0.077 A ATOM 8 C LIG 1 -3.936 -2.841 7.170 0.00 0.00 +0.103 A ATOM 9 N LIG 1 -4.444 -3.898 6.497 0.00 0.00 -0.242 NA ATOM 10 C LIG 1 -3.975 -4.093 5.244 0.00 0.00 +0.100 A BRANCH 7 11 ATOM 11 C LIG 1 -2.504 -0.866 7.461 0.00 0.00 +0.237 C ATOM 12 O LIG 1 -1.660 -0.059 7.062 0.00 0.00 -0.283 OA ENDBRANCH 7 11 ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 0.560 -0.398 2.071 0.00 0.00 +0.138 C ATOM 15 C LIG 1 1.350 -1.693 1.891 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.500 0.806 2.093 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -0.489 -0.242 0.971 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 3417 REMARK Name = DCSD003745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.107 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.241 NA ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.112 A ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.092 A ATOM 5 CL LIG 1 3.066 -0.241 3.805 0.00 0.00 -0.079 Cl ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.093 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.111 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 2.282 0.841 1.073 0.00 0.00 -0.178 N ATOM 9 H LIG 1 2.123 1.829 1.290 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 3.366 0.565 0.234 0.00 0.00 +0.246 C ATOM 11 O LIG 1 3.745 -0.531 -0.163 0.00 0.00 -0.273 OA ATOM 12 C LIG 1 4.083 1.826 -0.178 0.00 0.00 +0.097 C ENDBRANCH 6 8 BRANCH 7 13 ATOM 13 C LIG 1 -0.111 0.123 -0.335 0.00 0.00 +0.344 C ATOM 14 O LIG 1 0.226 1.245 -0.734 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 -0.846 -0.765 -1.072 0.00 0.00 -0.441 OA ATOM 16 C LIG 1 -1.239 -0.346 -2.383 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 7 13 TORSDOF 3 ENDMDL MODEL 3418 REMARK Name = DCSD003746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.668 1.789 -0.811 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -3.616 2.475 -0.052 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -3.212 3.483 0.823 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.860 3.806 0.940 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -0.912 3.120 0.181 0.00 0.00 -0.019 A ATOM 6 C LIG 1 -1.315 2.111 -0.695 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -5.026 2.139 -0.172 0.00 0.00 +0.265 C ATOM 8 O LIG 1 -5.467 1.633 -1.219 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 -5.836 2.389 0.942 0.00 0.00 -0.197 N ATOM 10 H LIG 1 -5.413 2.745 1.793 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -7.249 2.089 0.986 0.00 0.00 +0.145 C BRANCH 11 12 ATOM 12 C LIG 1 -8.004 3.062 1.845 0.00 0.00 +0.034 A ATOM 13 C LIG 1 -7.953 3.017 3.233 0.00 0.00 +0.077 A ATOM 14 C LIG 1 -8.671 3.944 3.980 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -9.420 4.888 3.296 0.00 0.00 +0.100 A ATOM 16 N LIG 1 -9.494 4.963 1.948 0.00 0.00 -0.242 NA ATOM 17 C LIG 1 -8.782 4.046 1.256 0.00 0.00 +0.098 A BRANCH 13 18 ATOM 18 N LIG 1 -7.189 2.052 3.893 0.00 0.00 -0.143 N ATOM 19 H LIG 1 -6.682 1.397 3.290 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -7.025 1.862 5.262 0.00 0.00 +0.425 C ATOM 21 O LIG 1 -7.528 2.518 6.166 0.00 0.00 -0.224 OA BRANCH 20 22 ATOM 22 O LIG 1 -6.189 0.799 5.474 0.00 0.00 -0.441 OA BRANCH 22 23 ATOM 23 C LIG 1 -5.918 0.474 6.843 0.00 0.00 +0.138 C ATOM 24 C LIG 1 -5.250 1.678 7.505 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -4.982 -0.732 6.853 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -7.239 0.136 7.532 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 13 18 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 27 ATOM 27 C LIG 1 0.551 3.468 0.307 0.00 0.00 +0.073 C BRANCH 27 28 ATOM 28 C LIG 1 1.265 2.656 1.385 0.00 0.00 +0.225 C BRANCH 28 29 ATOM 29 N LIG 1 0.670 2.837 2.710 0.00 0.00 -0.095 N ATOM 30 H LIG 1 1.010 3.590 3.304 0.00 0.00 +0.000 HD BRANCH 29 31 ATOM 31 C LIG 1 -0.354 2.013 3.198 0.00 0.00 +0.455 C ATOM 32 N LIG 1 -0.890 2.232 4.483 0.00 0.00 +0.039 N ATOM 33 H LIG 1 -1.632 1.605 4.791 0.00 0.00 +0.000 HD ATOM 34 C LIG 1 -0.519 3.245 5.436 0.00 0.00 +0.504 C ATOM 35 O LIG 1 0.351 4.083 5.239 0.00 0.00 -0.206 OA BRANCH 31 36 ATOM 36 N LIG 1 -0.848 0.963 2.403 0.00 0.00 +0.039 N ATOM 37 H LIG 1 -0.426 0.848 1.482 0.00 0.00 +0.000 HD ATOM 38 C LIG 1 -1.885 0.018 2.723 0.00 0.00 +0.504 C ATOM 39 O LIG 1 -2.499 0.009 3.781 0.00 0.00 -0.206 OA BRANCH 38 40 ATOM 40 O LIG 1 -2.075 -0.848 1.686 0.00 0.00 -0.428 OA BRANCH 40 41 ATOM 41 C LIG 1 -3.087 -1.840 1.886 0.00 0.00 +0.139 C ATOM 42 C LIG 1 -2.700 -2.693 3.094 0.00 0.00 +0.044 C ATOM 43 C LIG 1 -3.149 -2.695 0.623 0.00 0.00 +0.044 C ATOM 44 C LIG 1 -4.421 -1.133 2.123 0.00 0.00 +0.044 C ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 31 36 BRANCH 34 45 ATOM 45 O LIG 1 -1.270 3.131 6.568 0.00 0.00 -0.428 OA BRANCH 45 46 ATOM 46 C LIG 1 -0.992 4.089 7.594 0.00 0.00 +0.139 C ATOM 47 C LIG 1 0.464 3.930 8.027 0.00 0.00 +0.044 C ATOM 48 C LIG 1 -1.934 3.799 8.761 0.00 0.00 +0.044 C ATOM 49 C LIG 1 -1.245 5.488 7.035 0.00 0.00 +0.044 C ENDBRANCH 45 46 ENDBRANCH 34 45 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 5 27 TORSDOF 15 ENDMDL MODEL 3419 REMARK Name = DCSD003747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.758 -4.369 -2.773 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.398 -3.259 -2.222 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.780 -2.532 -1.204 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -0.477 -2.916 -0.737 0.00 0.00 +0.000 A ATOM 5 F LIG 1 -1.080 -2.226 0.242 0.00 0.00 +0.000 F ATOM 6 C LIG 1 -1.117 -4.026 -1.288 0.00 0.00 +0.000 A ATOM 7 F LIG 1 -2.324 -4.387 -0.831 0.00 0.00 +0.000 F ATOM 8 C LIG 1 -0.499 -4.752 -2.306 0.00 0.00 +0.000 A ENDROOT BRANCH 3 9 ATOM 9 N LIG 1 1.408 -1.416 -0.642 0.00 0.00 +0.000 N ATOM 10 C LIG 1 0.723 -0.119 -0.730 0.00 0.00 +0.000 C ATOM 11 C LIG 1 1.742 1.012 -0.569 0.00 0.00 +0.000 C ATOM 12 O LIG 1 2.476 0.838 0.648 0.00 0.00 +0.000 OA ATOM 13 C LIG 1 3.232 -0.377 0.623 0.00 0.00 +0.000 C ATOM 14 C LIG 1 4.059 -0.436 1.900 0.00 0.00 +0.000 C ATOM 15 C LIG 1 1.052 2.368 -0.504 0.00 0.00 +0.000 C ATOM 16 C LIG 1 2.289 -1.579 0.520 0.00 0.00 +0.000 C ENDBRANCH 3 9 BRANCH 8 17 ATOM 17 C LIG 1 -1.163 -5.911 -2.884 0.00 0.00 +0.000 C ATOM 18 O LIG 1 -1.950 -6.645 -2.284 0.00 0.00 +0.000 OA ATOM 19 C LIG 1 -0.872 -6.232 -4.321 0.00 0.00 +0.000 C ENDBRANCH 8 17 BRANCH 2 20 ATOM 20 C LIG 1 2.745 -2.871 -2.739 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 O LIG 1 2.618 -1.723 -3.567 0.00 0.00 +0.000 OA BRANCH 21 22 ATOM 22 SI LIG 1 3.982 -1.065 -4.287 0.00 0.00 +0.000 Si ATOM 23 C LIG 1 5.246 -0.538 -2.998 0.00 0.00 +0.000 C ATOM 24 C LIG 1 4.791 -2.346 -5.407 0.00 0.00 +0.000 C BRANCH 22 25 ATOM 25 C LIG 1 3.542 0.431 -5.340 0.00 0.00 +0.000 C ATOM 26 C LIG 1 4.816 1.024 -5.981 0.00 0.00 +0.000 C ATOM 27 C LIG 1 2.873 1.517 -4.468 0.00 0.00 +0.000 C ATOM 28 C LIG 1 2.563 0.022 -6.463 0.00 0.00 +0.000 C ENDBRANCH 22 25 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 6 ENDMDL MODEL 3420 REMARK Name = DCSD003748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.219 -1.589 -2.857 0.00 0.00 +0.017 A ATOM 2 C LIG 1 0.841 -1.158 -1.577 0.00 0.00 +0.061 A ATOM 3 N LIG 1 -0.349 -1.605 -1.020 0.00 0.00 -0.237 N ATOM 4 H LIG 1 -0.879 -2.316 -1.509 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.649 -1.349 0.377 0.00 0.00 +0.130 C ATOM 6 C LIG 1 -0.214 0.071 0.814 0.00 0.00 +0.165 C ATOM 7 C LIG 1 1.282 0.275 0.466 0.00 0.00 +0.047 C ATOM 8 C LIG 1 -0.398 0.124 2.336 0.00 0.00 +0.259 C ATOM 9 O LIG 1 0.491 -0.166 3.135 0.00 0.00 -0.272 OA ATOM 10 N LIG 1 -1.683 0.448 2.750 0.00 0.00 -0.125 N ATOM 11 H LIG 1 -1.910 0.252 3.721 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 -2.691 1.013 1.978 0.00 0.00 +0.352 C ATOM 13 O LIG 1 -3.807 1.268 2.432 0.00 0.00 -0.248 OA ATOM 14 N LIG 1 -2.326 1.325 0.674 0.00 0.00 -0.125 N ATOM 15 H LIG 1 -3.036 1.763 0.094 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -1.091 1.100 0.084 0.00 0.00 +0.259 C ATOM 17 O LIG 1 -0.760 1.648 -0.967 0.00 0.00 -0.272 OA ATOM 18 C LIG 1 1.660 -0.231 -0.908 0.00 0.00 -0.005 A ATOM 19 C LIG 1 2.853 0.208 -1.501 0.00 0.00 +0.015 A ATOM 20 C LIG 1 3.221 -0.244 -2.766 0.00 0.00 +0.089 A ATOM 21 C LIG 1 2.401 -1.139 -3.446 0.00 0.00 +0.019 A ENDROOT BRANCH 20 22 ATOM 22 N LIG 1 4.418 0.208 -3.357 0.00 0.00 -0.128 N ATOM 23 H LIG 1 5.021 0.814 -2.838 0.00 0.00 +0.000 HD ATOM 24 H LIG 1 4.692 -0.159 -4.247 0.00 0.00 +0.000 HD ENDBRANCH 20 22 TORSDOF 1 ENDMDL MODEL 3421 REMARK Name = DCSD003749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.930 -2.132 4.706 0.00 0.00 +0.066 A ATOM 2 S LIG 1 1.600 -3.709 4.795 0.00 0.00 -0.048 S ATOM 3 C LIG 1 1.484 -3.634 6.506 0.00 0.00 +0.187 A ATOM 4 N LIG 1 0.987 -2.527 7.011 0.00 0.00 -0.224 NA ATOM 5 CA LIG 1 0.670 -1.667 5.978 0.00 0.00 +0.102 A ENDROOT BRANCH 1 8 ATOM 6 C LIG 1 -0.236 -1.435 1.249 0.00 0.00 +0.003 A ATOM 7 C LIG 1 -0.094 -2.091 2.467 0.00 0.00 +0.020 A ATOM 8 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.089 A ATOM 9 N LIG 1 1.404 -0.358 3.240 0.00 0.00 -0.243 NA ATOM 10 C LIG 1 1.241 0.251 2.044 0.00 0.00 +0.099 A ATOM 11 C LIG 1 0.441 -0.242 1.025 0.00 0.00 +0.021 A ENDBRANCH 1 8 BRANCH 3 12 ATOM 12 N LIG 1 1.923 -4.741 7.183 0.00 0.00 -0.136 N ATOM 13 H LIG 1 2.289 -5.537 6.628 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 1.958 -4.985 8.587 0.00 0.00 +0.345 C ATOM 15 O LIG 1 1.580 -4.198 9.452 0.00 0.00 -0.249 OA ATOM 16 N LIG 1 2.482 -6.248 8.880 0.00 0.00 -0.187 N ATOM 17 H LIG 1 2.773 -6.841 8.109 0.00 0.00 +0.000 HD BRANCH 16 18 ATOM 18 C LIG 1 2.629 -6.748 10.227 0.00 0.00 +0.117 C ATOM 19 C LIG 1 3.850 -6.191 10.877 0.00 0.00 +0.025 C ENDBRANCH 16 18 ENDBRANCH 3 12 BRANCH 5 20 ATOM 20 C LIG 1 0.091 -0.352 6.325 0.00 0.00 +0.228 C BRANCH 20 21 ATOM 21 O LIG 1 1.074 0.669 6.162 0.00 0.00 -0.213 OA ATOM 22 H LIG 1 0.645 1.504 6.402 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 5 20 TORSDOF 5 ENDMDL MODEL 3422 REMARK Name = DCSD003750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 1.470 -3.135 -7.292 0.00 0.00 +0.064 A ATOM 2 S UNK 1 0.312 -2.138 -6.514 0.00 0.00 -0.049 S ATOM 3 C UNK 1 1.095 -2.439 -5.017 0.00 0.00 +0.188 A ATOM 4 N UNK 1 2.149 -3.224 -5.055 0.00 0.00 -0.216 NA ATOM 5 C UNK 1 2.362 -3.622 -6.360 0.00 0.00 +0.169 A ENDROOT BRANCH 3 6 ATOM 6 N UNK 1 0.523 -1.811 -3.886 0.00 0.00 -0.136 N ATOM 7 H UNK 1 -0.297 -1.238 -4.066 0.00 0.00 +0.000 HD ATOM 8 C UNK 1 0.951 -1.884 -2.557 0.00 0.00 +0.345 C ATOM 9 O UNK 1 1.913 -2.517 -2.131 0.00 0.00 -0.249 OA ATOM 10 N UNK 1 0.116 -1.118 -1.737 0.00 0.00 -0.187 N ATOM 11 H UNK 1 -0.660 -0.623 -2.164 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C UNK 1 0.307 -0.999 -0.309 0.00 0.00 +0.117 C ATOM 13 C UNK 1 -0.234 -2.189 0.407 0.00 0.00 +0.025 C ENDBRANCH 10 12 ENDBRANCH 3 6 BRANCH 5 14 ATOM 14 C UNK 1 3.522 -4.549 -6.740 0.00 0.00 +0.406 C ATOM 15 O UNK 1 3.622 -4.848 -7.960 0.00 0.00 -0.239 OA ATOM 16 O UNK 1 4.268 -4.926 -5.798 0.00 0.00 -0.239 OA ENDBRANCH 5 14 TORSDOF 3 ENDMDL MODEL 3423 REMARK Name = DCSD003751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.137 -0.900 1.399 0.00 0.00 +0.264 C ATOM 2 O LIG 1 1.038 -1.872 2.274 0.00 0.00 -0.191 OA ATOM 3 C LIG 1 0.077 -1.008 0.299 0.00 0.00 +0.158 C ATOM 4 N LIG 1 -0.187 0.381 -0.086 0.00 0.00 -0.241 N ATOM 5 C LIG 1 0.455 1.319 0.819 0.00 0.00 +0.102 C ATOM 6 C LIG 1 -0.945 0.784 -1.173 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -1.148 1.958 -1.475 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 0.854 0.472 2.023 0.00 0.00 +0.085 C ENDROOT BRANCH 1 9 ATOM 9 O LIG 1 2.427 -0.894 0.796 0.00 0.00 -0.193 OA BRANCH 9 10 ATOM 10 S LIG 1 3.729 -0.593 1.734 0.00 0.00 +0.116 S ATOM 11 O LIG 1 3.910 0.846 1.799 0.00 0.00 -0.142 OA ATOM 12 O LIG 1 3.646 -1.400 2.935 0.00 0.00 -0.142 OA BRANCH 10 18 ATOM 13 C LIG 1 6.832 -0.939 -0.834 0.00 0.00 -0.003 A ATOM 14 C LIG 1 7.226 -2.265 -0.658 0.00 0.00 -0.022 A ATOM 15 C LIG 1 8.371 -2.813 -1.441 0.00 0.00 +0.031 C ATOM 16 C LIG 1 6.549 -3.079 0.250 0.00 0.00 -0.003 A ATOM 17 C LIG 1 5.478 -2.567 0.982 0.00 0.00 +0.021 A ATOM 18 C LIG 1 5.083 -1.241 0.806 0.00 0.00 +0.134 A ATOM 19 C LIG 1 5.761 -0.427 -0.102 0.00 0.00 +0.021 A ENDBRANCH 10 18 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 6 20 ATOM 20 O LIG 1 -1.446 -0.281 -1.872 0.00 0.00 -0.442 OA BRANCH 20 21 ATOM 21 C LIG 1 -2.247 0.040 -3.015 0.00 0.00 +0.138 C ATOM 22 C LIG 1 -3.456 0.851 -2.550 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -2.694 -1.276 -3.648 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -1.395 0.846 -3.994 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 6 20 TORSDOF 5 ENDMDL MODEL 3424 REMARK Name = DCSD003752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.677 -0.487 2.159 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.214 -0.167 1.809 0.00 0.00 +0.112 C ATOM 3 C LIG 1 -0.810 1.214 2.342 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -1.041 -0.194 0.284 0.00 0.00 +0.025 C BRANCH 2 5 ATOM 5 N LIG 1 -0.347 -1.175 2.396 0.00 0.00 -0.170 N ATOM 6 H LIG 1 0.225 -1.735 1.778 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.266 -1.408 3.748 0.00 0.00 +0.421 C ATOM 8 O LIG 1 -0.892 -0.817 4.621 0.00 0.00 -0.225 OA BRANCH 7 9 ATOM 9 O LIG 1 0.631 -2.412 3.982 0.00 0.00 -0.441 OA BRANCH 9 10 ATOM 10 C LIG 1 0.825 -2.769 5.355 0.00 0.00 +0.138 C ATOM 11 C LIG 1 1.347 -1.546 6.107 0.00 0.00 +0.044 C ATOM 12 C LIG 1 1.848 -3.902 5.396 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -0.513 -3.232 5.931 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 O LIG 1 -3.056 -1.778 1.694 0.00 0.00 -0.219 OA BRANCH 14 15 ATOM 15 S LIG 1 -4.579 -2.298 1.972 0.00 0.00 +0.114 S ATOM 16 O LIG 1 -4.736 -2.474 3.404 0.00 0.00 -0.142 OA ATOM 17 O LIG 1 -5.504 -1.489 1.203 0.00 0.00 -0.142 OA BRANCH 15 23 ATOM 18 C LIG 1 -4.317 -6.296 1.435 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -4.692 -6.449 0.101 0.00 0.00 -0.022 A ATOM 20 C LIG 1 -4.730 -7.808 -0.513 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -5.032 -5.331 -0.661 0.00 0.00 -0.003 A ATOM 22 C LIG 1 -4.996 -4.060 -0.088 0.00 0.00 +0.021 A ATOM 23 C LIG 1 -4.622 -3.906 1.246 0.00 0.00 +0.134 A ATOM 24 C LIG 1 -4.282 -5.025 2.008 0.00 0.00 +0.021 A ENDBRANCH 15 23 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 3425 REMARK Name = DCSD003753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.569 -0.073 3.547 0.00 0.00 +0.008 A ATOM 2 C LIG 1 -6.774 0.640 4.728 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -5.685 1.011 5.516 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -4.391 0.668 5.124 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -4.186 -0.046 3.943 0.00 0.00 +0.139 A ATOM 6 C LIG 1 -5.276 -0.416 3.155 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -8.123 0.998 5.137 0.00 0.00 +0.265 C ATOM 8 O LIG 1 -9.027 1.123 4.292 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 -8.347 1.166 6.508 0.00 0.00 -0.197 N ATOM 10 H LIG 1 -7.590 0.990 7.160 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -9.636 1.498 7.073 0.00 0.00 +0.142 C BRANCH 11 12 ATOM 12 C LIG 1 -9.839 2.982 7.174 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -10.672 3.636 6.273 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -10.826 5.006 6.409 0.00 0.00 +0.099 A ATOM 15 N LIG 1 -10.217 5.745 7.362 0.00 0.00 -0.242 NA ATOM 16 C LIG 1 -9.415 5.075 8.220 0.00 0.00 +0.099 A ATOM 17 C LIG 1 -9.195 3.708 8.169 0.00 0.00 +0.018 A ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 18 ATOM 18 O LIG 1 -2.916 -0.382 3.558 0.00 0.00 -0.474 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.677 -0.487 2.159 0.00 0.00 +0.225 C BRANCH 19 20 ATOM 20 C LIG 1 -1.214 -0.167 1.809 0.00 0.00 +0.122 C ATOM 21 C LIG 1 -0.978 -0.255 0.295 0.00 0.00 +0.026 C ATOM 22 C LIG 1 -0.293 -1.164 2.525 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 N LIG 1 -0.894 1.176 2.262 0.00 0.00 -0.168 N ATOM 24 H LIG 1 -0.158 1.289 2.946 0.00 0.00 +0.000 HD ATOM 25 C LIG 1 -1.541 2.301 1.810 0.00 0.00 +0.421 C ATOM 26 O LIG 1 -2.450 2.330 0.987 0.00 0.00 -0.225 OA BRANCH 25 27 ATOM 27 O LIG 1 -1.015 3.404 2.423 0.00 0.00 -0.441 OA BRANCH 27 28 ATOM 28 C LIG 1 -1.592 4.660 2.051 0.00 0.00 +0.138 C ATOM 29 C LIG 1 -1.385 4.865 0.551 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -0.875 5.750 2.846 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -3.080 4.633 2.397 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 5 18 TORSDOF 9 ENDMDL MODEL 3426 REMARK Name = DCSD003754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.255 -1.110 -2.714 0.00 0.00 +0.192 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 0.551 2.557 -3.682 0.00 0.00 +0.006 A ATOM 3 C LIG 1 1.695 2.938 -2.980 0.00 0.00 +0.076 A ATOM 4 C LIG 1 2.372 2.008 -2.192 0.00 0.00 +0.006 A ATOM 5 C LIG 1 1.906 0.696 -2.106 0.00 0.00 -0.002 A ATOM 6 C LIG 1 0.763 0.315 -2.808 0.00 0.00 +0.009 A ATOM 7 C LIG 1 0.085 1.245 -3.596 0.00 0.00 -0.002 A BRANCH 3 8 ATOM 8 C LIG 1 2.182 4.306 -3.068 0.00 0.00 +0.341 C ATOM 9 O LIG 1 1.647 5.198 -3.741 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 O LIG 1 3.308 4.489 -2.313 0.00 0.00 -0.441 OA ATOM 11 C LIG 1 3.884 5.800 -2.318 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 3 8 ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 C LIG 1 -0.713 -1.374 -1.536 0.00 0.00 +0.114 C ATOM 13 C LIG 1 -2.091 -0.738 -1.718 0.00 0.00 +0.025 C ATOM 14 C LIG 1 -0.146 -1.075 -0.147 0.00 0.00 +0.025 C BRANCH 12 15 ATOM 15 N LIG 1 -0.957 -2.832 -1.556 0.00 0.00 -0.169 N ATOM 16 H LIG 1 -0.739 -3.368 -0.741 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 -1.466 -3.473 -2.643 0.00 0.00 +0.421 C ATOM 18 O LIG 1 -1.784 -2.968 -3.715 0.00 0.00 -0.225 OA BRANCH 17 19 ATOM 19 O LIG 1 -1.573 -4.804 -2.351 0.00 0.00 -0.441 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.097 -5.632 -3.395 0.00 0.00 +0.138 C ATOM 21 C LIG 1 -3.508 -5.154 -3.733 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -2.126 -7.067 -2.872 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -1.178 -5.521 -4.611 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 1 24 ATOM 24 O LIG 1 1.385 -1.987 -2.645 0.00 0.00 -0.216 OA ATOM 25 H LIG 1 1.889 -1.841 -3.458 0.00 0.00 +0.000 HD ENDBRANCH 1 24 TORSDOF 8 ENDMDL MODEL 3427 REMARK Name = DCSD003755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.359 4.195 -0.139 0.00 0.00 -0.001 A ATOM 2 C LIG 1 1.698 2.844 -0.228 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.777 2.347 0.502 0.00 0.00 +0.028 A ATOM 4 C LIG 1 3.518 3.200 1.320 0.00 0.00 +0.153 A ATOM 5 F LIG 1 4.554 2.711 2.017 0.00 0.00 -0.203 F ATOM 6 C LIG 1 3.180 4.550 1.409 0.00 0.00 +0.076 A ATOM 7 C LIG 1 2.100 5.047 0.679 0.00 0.00 +0.017 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 3.918 5.403 2.225 0.00 0.00 -0.302 N ATOM 9 C LIG 1 4.539 4.909 3.457 0.00 0.00 +0.112 C ATOM 10 C LIG 1 4.730 6.046 4.458 0.00 0.00 +0.115 C ATOM 11 N LIG 1 5.519 7.140 3.899 0.00 0.00 -0.276 N ATOM 12 C LIG 1 5.373 7.378 2.461 0.00 0.00 +0.115 C ATOM 13 C LIG 1 6.357 7.880 4.733 0.00 0.00 +0.223 C ATOM 14 O LIG 1 6.481 7.681 5.943 0.00 0.00 -0.275 OA ATOM 15 C LIG 1 4.064 6.824 1.898 0.00 0.00 +0.112 C BRANCH 13 16 ATOM 16 C LIG 1 7.141 8.990 4.075 0.00 0.00 +0.091 C BRANCH 16 17 ATOM 17 C LIG 1 8.045 9.692 5.044 0.00 0.00 +0.031 A ATOM 18 N LIG 1 9.388 9.491 5.081 0.00 0.00 -0.293 N ATOM 19 H LIG 1 9.977 8.888 4.518 0.00 0.00 +0.000 HD ATOM 20 N LIG 1 9.934 10.249 6.042 0.00 0.00 -0.218 NA ATOM 21 N LIG 1 8.915 10.906 6.582 0.00 0.00 -0.218 NA ATOM 22 N LIG 1 7.729 10.568 5.970 0.00 0.00 -0.293 NA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 6 8 BRANCH 2 23 ATOM 23 C LIG 1 0.905 1.933 -1.102 0.00 0.00 +0.124 C BRANCH 23 24 ATOM 24 N LIG 1 1.601 1.602 -2.327 0.00 0.00 -0.238 N ATOM 25 C LIG 1 1.871 2.584 -3.335 0.00 0.00 +0.143 C ATOM 26 C LIG 1 2.757 1.822 -4.300 0.00 0.00 +0.223 C ATOM 27 O LIG 1 2.508 0.433 -4.006 0.00 0.00 -0.434 OA ATOM 28 C LIG 1 1.921 0.337 -2.768 0.00 0.00 +0.405 C ATOM 29 O LIG 1 1.723 -0.727 -2.199 0.00 0.00 -0.226 OA BRANCH 26 30 ATOM 30 C LIG 1 4.239 2.106 -4.100 0.00 0.00 +0.227 C BRANCH 30 31 ATOM 31 O LIG 1 4.978 1.342 -5.037 0.00 0.00 -0.216 OA ATOM 32 H LIG 1 5.918 1.541 -4.888 0.00 0.00 +0.000 HD ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 7 ENDMDL MODEL 3428 REMARK Name = DCSD003756 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.661 -2.441 -3.587 0.00 0.00 +0.001 A ATOM 2 C LIG 1 4.588 -2.633 -2.563 0.00 0.00 +0.000 A ATOM 3 C LIG 1 4.180 -2.566 -1.231 0.00 0.00 +0.030 A ATOM 4 C LIG 1 2.845 -2.307 -0.923 0.00 0.00 +0.174 A ATOM 5 F LIG 1 2.459 -2.243 0.359 0.00 0.00 -0.201 F ATOM 6 C LIG 1 1.917 -2.115 -1.947 0.00 0.00 +0.166 A ATOM 7 C LIG 1 2.325 -2.182 -3.279 0.00 0.00 +0.039 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 6.016 -2.908 -2.894 0.00 0.00 +0.124 C BRANCH 8 9 ATOM 9 N LIG 1 6.863 -1.756 -2.674 0.00 0.00 -0.238 N ATOM 10 C LIG 1 6.750 -0.568 -3.467 0.00 0.00 +0.143 C ATOM 11 C LIG 1 7.685 0.387 -2.753 0.00 0.00 +0.223 C ATOM 12 O LIG 1 8.548 -0.461 -1.970 0.00 0.00 -0.434 OA ATOM 13 C LIG 1 7.966 -1.700 -1.850 0.00 0.00 +0.405 C ATOM 14 O LIG 1 8.405 -2.581 -1.125 0.00 0.00 -0.226 OA BRANCH 11 15 ATOM 15 C LIG 1 6.960 1.344 -1.817 0.00 0.00 +0.227 C BRANCH 15 16 ATOM 16 O LIG 1 7.917 2.182 -1.194 0.00 0.00 -0.216 OA ATOM 17 H LIG 1 7.430 2.781 -0.604 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 8 9 ENDBRANCH 2 8 BRANCH 6 18 ATOM 18 O LIG 1 0.602 -1.859 -1.645 0.00 0.00 -0.473 OA BRANCH 18 19 ATOM 19 C LIG 1 -0.126 -1.064 -2.563 0.00 0.00 +0.205 C BRANCH 19 20 ATOM 20 C LIG 1 -1.193 -0.289 -1.793 0.00 0.00 +0.047 C ATOM 21 C LIG 1 -2.053 0.552 -2.749 0.00 0.00 +0.025 C ATOM 22 C LIG 1 -3.078 1.384 -1.982 0.00 0.00 +0.097 C ATOM 23 N LIG 1 -2.430 2.189 -0.948 0.00 0.00 -0.246 N ATOM 24 C LIG 1 -1.604 1.441 0.005 0.00 0.00 +0.097 C ATOM 25 C LIG 1 -2.651 3.568 -0.880 0.00 0.00 +0.405 C ATOM 26 O LIG 1 -3.343 4.199 -1.677 0.00 0.00 -0.226 OA ATOM 27 C LIG 1 -0.552 0.610 -0.725 0.00 0.00 +0.025 C BRANCH 25 28 ATOM 28 O LIG 1 -2.012 4.154 0.180 0.00 0.00 -0.442 OA BRANCH 28 29 ATOM 29 C LIG 1 -2.189 5.568 0.321 0.00 0.00 +0.138 C ATOM 30 C LIG 1 -1.647 6.254 -0.932 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -1.406 6.009 1.556 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -3.679 5.856 0.498 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 6 18 TORSDOF 9 ENDMDL MODEL 3429 REMARK Name = DCSD003757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.315 0.867 1.065 0.00 0.00 +0.056 A ATOM 2 S LIG 1 2.388 1.021 -0.642 0.00 0.00 -0.048 S ATOM 3 C LIG 1 3.613 2.209 -0.458 0.00 0.00 +0.201 A ATOM 4 N LIG 1 3.968 2.497 0.774 0.00 0.00 -0.215 NA ATOM 5 C LIG 1 3.223 1.728 1.646 0.00 0.00 +0.165 A ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 0.099 0.338 1.978 0.00 0.00 +0.021 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ATOM 8 C LIG 1 1.780 -1.380 1.895 0.00 0.00 +0.021 A ATOM 9 C LIG 1 0.852 -2.240 2.461 0.00 0.00 +0.099 A ATOM 10 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 11 C LIG 1 -0.754 -0.599 2.540 0.00 0.00 +0.099 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 N LIG 1 4.150 2.787 -1.565 0.00 0.00 -0.100 N ATOM 13 H LIG 1 3.810 2.565 -2.507 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 4.850 3.534 -1.497 0.00 0.00 +0.000 HD ENDBRANCH 3 12 BRANCH 5 15 ATOM 15 C LIG 1 3.425 1.858 3.063 0.00 0.00 +0.360 C ATOM 16 O LIG 1 2.811 1.215 3.938 0.00 0.00 -0.243 OA BRANCH 15 17 ATOM 17 O LIG 1 4.392 2.788 3.367 0.00 0.00 -0.440 OA ATOM 18 C LIG 1 4.686 3.008 4.750 0.00 0.00 +0.256 C ENDBRANCH 15 17 ENDBRANCH 5 15 TORSDOF 4 ENDMDL MODEL 3430 REMARK Name = DCSD003758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.534 -3.442 3.330 0.00 0.00 +0.521 C ATOM 2 O LIG 1 2.432 -3.973 3.259 0.00 0.00 -0.202 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 3.884 -2.230 2.716 0.00 0.00 -0.390 OA BRANCH 3 6 ATOM 4 C LIG 1 0.978 -0.166 1.871 0.00 0.00 +0.041 A ATOM 5 C LIG 1 2.004 -0.752 2.612 0.00 0.00 +0.173 A ATOM 6 C LIG 1 2.878 -1.652 2.003 0.00 0.00 +0.186 A ATOM 7 C LIG 1 2.727 -1.965 0.652 0.00 0.00 +0.048 A ATOM 8 C LIG 1 1.701 -1.379 -0.089 0.00 0.00 +0.038 A ATOM 9 BR LIG 1 1.494 -1.803 -1.919 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 0.826 -0.479 0.520 0.00 0.00 +0.010 A BRANCH 5 11 ATOM 11 O LIG 1 2.141 -0.437 3.930 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 1.206 0.491 4.476 0.00 0.00 +0.253 C ENDBRANCH 5 11 ENDBRANCH 3 6 ENDBRANCH 1 3 BRANCH 1 13 ATOM 13 O LIG 1 4.637 -3.925 4.022 0.00 0.00 -0.390 OA BRANCH 13 14 ATOM 14 C LIG 1 4.386 -5.136 4.672 0.00 0.00 +0.186 A ATOM 15 C LIG 1 3.906 -5.151 5.982 0.00 0.00 +0.173 A ATOM 16 C LIG 1 3.659 -6.366 6.620 0.00 0.00 +0.041 A ATOM 17 C LIG 1 3.892 -7.566 5.949 0.00 0.00 +0.010 A ATOM 18 C LIG 1 4.372 -7.552 4.640 0.00 0.00 +0.038 A ATOM 19 BR LIG 1 4.688 -9.179 3.732 0.00 0.00 -0.049 Br ATOM 20 C LIG 1 4.619 -6.337 4.001 0.00 0.00 +0.048 A BRANCH 15 21 ATOM 21 O LIG 1 3.674 -3.985 6.647 0.00 0.00 -0.468 OA ATOM 22 C LIG 1 3.184 -4.088 7.983 0.00 0.00 +0.253 C ENDBRANCH 15 21 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 3431 REMARK Name = DCSD003759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.296 3.735 -0.932 0.00 0.00 +0.177 C ENDROOT BRANCH 1 2 ATOM 2 S LIG 1 -4.721 4.778 -0.951 0.00 0.00 +0.058 S ATOM 3 O LIG 1 -5.888 3.943 -0.719 0.00 0.00 -0.156 OA ATOM 4 O LIG 1 -4.651 5.628 -2.128 0.00 0.00 -0.156 OA BRANCH 2 5 ATOM 5 N LIG 1 -4.451 5.720 0.450 0.00 0.00 -0.082 NA ATOM 6 H LIG 1 -3.920 6.592 0.327 0.00 0.00 +0.000 HD BRANCH 5 7 ATOM 7 C LIG 1 -4.195 5.039 1.732 0.00 0.00 +0.120 C BRANCH 7 8 ATOM 8 C LIG 1 -4.698 5.839 2.931 0.00 0.00 +0.047 C BRANCH 8 10 ATOM 9 C LIG 1 -6.705 7.206 2.274 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -6.189 6.072 2.900 0.00 0.00 -0.021 A ATOM 11 C LIG 1 -7.050 5.152 3.498 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -8.428 5.367 3.470 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -8.944 6.502 2.844 0.00 0.00 +0.139 A ATOM 14 C LIG 1 -8.083 7.421 2.246 0.00 0.00 +0.037 A BRANCH 13 15 ATOM 15 O LIG 1 -10.289 6.713 2.818 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 -11.112 5.733 3.449 0.00 0.00 +0.253 C ENDBRANCH 13 15 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -3.277 2.766 -2.103 0.00 0.00 +0.075 C BRANCH 17 18 ATOM 18 C LIG 1 -2.051 1.928 -2.083 0.00 0.00 +0.082 A ATOM 19 N LIG 1 -1.817 1.063 -1.026 0.00 0.00 -0.166 NA ATOM 20 N LIG 1 -0.653 0.476 -1.319 0.00 0.00 -0.179 N ATOM 21 C LIG 1 0.052 -0.578 -0.454 0.00 0.00 +0.370 A ATOM 22 O LIG 1 -0.494 -0.907 0.587 0.00 0.00 -0.243 OA ATOM 23 N LIG 1 1.238 -1.022 -0.984 0.00 0.00 -0.190 NA ATOM 24 C LIG 1 1.699 -0.573 -2.119 0.00 0.00 +0.098 A ATOM 25 C LIG 1 3.003 -1.091 -2.657 0.00 0.00 +0.075 A ATOM 26 CL LIG 1 3.847 -2.277 -1.733 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 3.500 -0.647 -3.820 0.00 0.00 +0.013 A ATOM 28 C LIG 1 2.827 0.343 -4.624 0.00 0.00 +0.001 A ATOM 29 C LIG 1 1.659 0.875 -4.242 0.00 0.00 +0.003 A ATOM 30 C LIG 1 1.033 0.469 -3.006 0.00 0.00 +0.036 A ATOM 31 C LIG 1 -0.126 0.928 -2.526 0.00 0.00 +0.090 A ATOM 32 C LIG 1 -1.076 1.890 -3.007 0.00 0.00 +0.036 A ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 3432 REMARK Name = DCSD003760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.121 -3.433 -3.020 0.00 0.00 +0.052 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.739 -3.937 -5.061 0.00 0.00 -0.001 A ATOM 3 C LIG 1 3.848 -3.305 -4.499 0.00 0.00 -0.020 A ATOM 4 C LIG 1 4.706 -2.554 -5.303 0.00 0.00 -0.001 A ATOM 5 C LIG 1 4.454 -2.436 -6.670 0.00 0.00 +0.037 A ATOM 6 C LIG 1 3.345 -3.068 -7.233 0.00 0.00 +0.139 A ATOM 7 C LIG 1 2.488 -3.818 -6.428 0.00 0.00 +0.037 A BRANCH 6 8 ATOM 8 O LIG 1 3.100 -2.954 -8.567 0.00 0.00 -0.471 OA ATOM 9 C LIG 1 4.017 -2.172 -9.331 0.00 0.00 +0.253 C ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 3.454 -2.339 -2.194 0.00 0.00 +0.155 C BRANCH 10 11 ATOM 11 S LIG 1 3.824 -2.458 -0.459 0.00 0.00 -0.008 S ATOM 12 O LIG 1 3.227 -3.688 0.033 0.00 0.00 -0.173 OA ATOM 13 O LIG 1 5.246 -2.210 -0.295 0.00 0.00 -0.173 OA BRANCH 11 14 ATOM 14 C LIG 1 2.942 -1.098 0.240 0.00 0.00 +0.171 C BRANCH 14 15 ATOM 15 C LIG 1 3.119 -1.006 1.743 0.00 0.00 +0.135 C BRANCH 15 16 ATOM 16 N LIG 1 2.430 0.124 2.303 0.00 0.00 -0.130 NA ATOM 17 H LIG 1 1.518 0.368 1.951 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 2.766 0.529 3.163 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 3433 REMARK Name = DCSD003761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.507 -1.776 -1.130 0.00 0.00 +0.001 A ATOM 2 C LIG 1 3.297 -0.769 -0.466 0.00 0.00 +0.013 A ATOM 3 C LIG 1 2.748 0.259 0.197 0.00 0.00 +0.075 A ATOM 4 CL LIG 1 3.736 1.438 0.975 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 1.256 0.417 0.285 0.00 0.00 +0.100 A ATOM 6 N LIG 1 0.742 1.425 0.935 0.00 0.00 -0.190 NA ATOM 7 C LIG 1 -0.616 1.600 1.036 0.00 0.00 +0.371 A ATOM 8 O LIG 1 -1.232 2.486 1.606 0.00 0.00 -0.242 OA ATOM 9 N LIG 1 -1.438 0.515 0.320 0.00 0.00 -0.160 N ATOM 10 N LIG 1 -2.764 0.478 0.282 0.00 0.00 -0.145 NA ATOM 11 C LIG 1 -2.903 -0.681 -0.474 0.00 0.00 +0.163 A ATOM 12 N LIG 1 -1.837 -1.313 -0.875 0.00 0.00 -0.210 NA ATOM 13 C LIG 1 -0.853 -0.533 -0.356 0.00 0.00 +0.171 A ATOM 14 C LIG 1 0.474 -0.669 -0.431 0.00 0.00 +0.055 A ATOM 15 C LIG 1 1.169 -1.733 -1.116 0.00 0.00 +0.005 A ENDROOT BRANCH 11 16 ATOM 16 C LIG 1 -4.287 -1.144 -0.788 0.00 0.00 +0.095 C BRANCH 16 17 ATOM 17 C LIG 1 -4.823 -2.028 0.322 0.00 0.00 +0.178 C BRANCH 17 18 ATOM 18 S LIG 1 -6.479 -2.560 0.016 0.00 0.00 +0.058 S ATOM 19 O LIG 1 -6.457 -3.443 -1.139 0.00 0.00 -0.156 OA ATOM 20 O LIG 1 -7.345 -1.393 0.029 0.00 0.00 -0.156 OA BRANCH 18 21 ATOM 21 N LIG 1 -6.778 -3.509 1.406 0.00 0.00 -0.080 NA ATOM 22 H LIG 1 -6.540 -4.507 1.346 0.00 0.00 +0.000 HD ATOM 23 C LIG 1 -6.550 -2.918 2.737 0.00 0.00 +0.136 C ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 11 16 TORSDOF 4 ENDMDL MODEL 3434 REMARK Name = DCSD003762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.325 -0.104 -1.042 0.00 0.00 -0.138 N ATOM 2 C LIG 1 1.348 0.868 -0.011 0.00 0.00 +0.417 C ATOM 3 O LIG 1 2.269 1.658 0.192 0.00 0.00 -0.225 OA ATOM 4 C LIG 1 0.239 -0.993 -1.236 0.00 0.00 +0.417 C ATOM 5 O LIG 1 -0.934 -0.742 -0.964 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 11 ATOM 6 C LIG 1 3.740 -0.468 -1.504 0.00 0.00 +0.113 A ATOM 7 S LIG 1 4.861 -0.508 -2.798 0.00 0.00 -0.074 S ATOM 8 C LIG 1 3.635 -0.157 -3.941 0.00 0.00 +0.049 A ATOM 9 C LIG 1 2.400 -0.013 -3.347 0.00 0.00 +0.080 A ATOM 10 CL LIG 1 0.961 0.343 -4.204 0.00 0.00 -0.080 Cl ATOM 11 C LIG 1 2.462 -0.193 -1.935 0.00 0.00 +0.094 A BRANCH 6 12 ATOM 12 C LIG 1 4.136 -0.700 -0.152 0.00 0.00 +0.108 C ATOM 13 N LIG 1 4.457 -0.888 0.947 0.00 0.00 -0.190 NA ENDBRANCH 6 12 ENDBRANCH 1 11 BRANCH 2 14 ATOM 14 O LIG 1 0.195 0.864 0.733 0.00 0.00 -0.434 OA BRANCH 14 15 ATOM 15 C LIG 1 0.114 1.841 1.777 0.00 0.00 +0.210 C ATOM 16 C LIG 1 -1.214 1.694 2.489 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 2 14 BRANCH 4 17 ATOM 17 O LIG 1 0.633 -2.177 -1.807 0.00 0.00 -0.434 OA BRANCH 17 18 ATOM 18 C LIG 1 -0.407 -3.125 -2.075 0.00 0.00 +0.210 C ATOM 19 C LIG 1 0.202 -4.362 -2.698 0.00 0.00 +0.051 C ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 6 ENDMDL MODEL 3435 REMARK Name = DCSD003763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.154 1.291 3.401 0.00 0.00 +0.012 C ATOM 2 C LIG 1 -0.804 2.254 2.901 0.00 0.00 +0.059 C ATOM 3 CL LIG 1 -0.961 3.743 3.766 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 -1.511 2.056 1.779 0.00 0.00 +0.031 C ATOM 5 C LIG 1 -1.285 0.776 1.053 0.00 0.00 +0.087 C ATOM 6 N LIG 1 -1.513 0.720 -0.232 0.00 0.00 -0.224 NA ATOM 7 C LIG 1 -1.171 -0.403 -0.955 0.00 0.00 +0.202 C ATOM 8 N LIG 1 -0.551 -1.397 -0.456 0.00 0.00 -0.191 N ATOM 9 N LIG 1 -0.050 -2.500 -1.129 0.00 0.00 -0.147 NA ATOM 10 C LIG 1 0.508 -3.092 -0.092 0.00 0.00 +0.163 A ATOM 11 N LIG 1 0.433 -2.546 1.201 0.00 0.00 -0.210 NA ATOM 12 C LIG 1 -0.233 -1.467 1.003 0.00 0.00 +0.168 A ATOM 13 C LIG 1 -0.787 -0.420 1.887 0.00 0.00 +0.054 C ATOM 14 C LIG 1 0.184 0.035 2.929 0.00 0.00 +0.005 C ENDROOT BRANCH 10 15 ATOM 15 C LIG 1 1.242 -4.389 -0.228 0.00 0.00 +0.095 C BRANCH 15 16 ATOM 16 C LIG 1 0.284 -5.559 -0.117 0.00 0.00 +0.177 C BRANCH 16 17 ATOM 17 S LIG 1 1.095 -7.114 -0.319 0.00 0.00 +0.044 S ATOM 18 O LIG 1 1.598 -7.184 -1.683 0.00 0.00 -0.157 OA ATOM 19 O LIG 1 2.014 -7.290 0.795 0.00 0.00 -0.157 OA BRANCH 17 20 ATOM 20 N LIG 1 -0.215 -8.216 -0.146 0.00 0.00 -0.159 NA BRANCH 20 21 ATOM 21 C LIG 1 -1.107 -8.419 -1.315 0.00 0.00 +0.096 C ATOM 22 C LIG 1 -0.599 -9.510 -2.196 0.00 0.00 +0.021 C ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 -0.965 -8.203 1.135 0.00 0.00 +0.096 C ATOM 24 C LIG 1 -1.542 -9.545 1.434 0.00 0.00 +0.021 C ENDBRANCH 20 23 ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 10 15 TORSDOF 6 ENDMDL MODEL 3436 REMARK Name = DCSD003764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.033 1.015 -1.839 0.00 0.00 -0.275 N ATOM 2 C LIG 1 -1.155 1.920 -2.103 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -2.067 2.026 -0.881 0.00 0.00 +0.118 C ATOM 4 N LIG 1 -1.341 2.404 0.332 0.00 0.00 -0.242 N ATOM 5 C LIG 1 0.093 2.133 0.353 0.00 0.00 +0.118 C ATOM 6 C LIG 1 -1.964 2.981 1.441 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -1.383 3.292 2.479 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 0.448 0.889 -0.459 0.00 0.00 +0.115 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 1.775 -1.032 -4.867 0.00 0.00 +0.064 A ATOM 10 C LIG 1 2.202 -1.127 -3.558 0.00 0.00 +0.121 A ATOM 11 BR LIG 1 3.680 -2.249 -3.158 0.00 0.00 -0.028 Br ATOM 12 N LIG 1 1.628 -0.464 -2.532 0.00 0.00 -0.207 NA ATOM 13 C LIG 1 0.585 0.316 -2.873 0.00 0.00 +0.222 A ATOM 14 N LIG 1 0.075 0.493 -4.107 0.00 0.00 -0.195 NA ATOM 15 C LIG 1 0.697 -0.199 -5.084 0.00 0.00 +0.175 A BRANCH 15 16 ATOM 16 N LIG 1 0.227 -0.073 -6.415 0.00 0.00 -0.107 N ATOM 17 H LIG 1 -0.520 0.559 -6.604 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 0.715 -0.546 -7.144 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 1 13 BRANCH 6 19 ATOM 19 O LIG 1 -3.310 3.158 1.251 0.00 0.00 -0.442 OA BRANCH 19 20 ATOM 20 C LIG 1 -4.029 3.738 2.344 0.00 0.00 +0.138 C ATOM 21 C LIG 1 -3.890 2.822 3.559 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -5.493 3.852 1.923 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -3.443 5.120 2.633 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 6 19 TORSDOF 4 ENDMDL MODEL 3437 REMARK Name = DCSD003765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.806 -1.592 1.119 0.00 0.00 -0.288 N ATOM 2 C LIG 1 0.826 -0.184 0.699 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.694 0.736 1.912 0.00 0.00 +0.118 C ATOM 4 N LIG 1 -0.447 0.344 2.739 0.00 0.00 -0.242 N ATOM 5 C LIG 1 -0.428 -1.048 3.178 0.00 0.00 +0.118 C ATOM 6 C LIG 1 -1.472 1.206 3.132 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -2.412 0.880 3.855 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.317 -1.991 1.983 0.00 0.00 +0.114 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 2.474 -4.449 -1.249 0.00 0.00 +0.107 A ATOM 10 N LIG 1 2.982 -4.294 -0.011 0.00 0.00 -0.229 NA ATOM 11 C LIG 1 2.409 -3.341 0.750 0.00 0.00 +0.170 A ATOM 12 CL LIG 1 3.094 -3.186 2.317 0.00 0.00 -0.058 Cl ATOM 13 C LIG 1 1.365 -2.569 0.288 0.00 0.00 +0.161 A ATOM 14 N LIG 1 0.857 -2.724 -0.951 0.00 0.00 -0.225 NA ATOM 15 C LIG 1 1.430 -3.678 -1.711 0.00 0.00 +0.120 A BRANCH 9 19 ATOM 16 C LIG 1 3.908 -6.712 -3.837 0.00 0.00 +0.007 A ATOM 17 C LIG 1 4.253 -7.514 -2.771 0.00 0.00 +0.035 A ATOM 18 S LIG 1 3.767 -6.838 -1.275 0.00 0.00 -0.085 S ATOM 19 C LIG 1 3.092 -5.468 -2.051 0.00 0.00 +0.049 A ATOM 20 C LIG 1 3.236 -5.527 -3.420 0.00 0.00 +0.009 A ENDBRANCH 9 19 ENDBRANCH 1 13 BRANCH 6 21 ATOM 21 O LIG 1 -1.323 2.469 2.623 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.337 3.416 2.979 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -3.682 2.907 2.463 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -1.977 4.745 2.318 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -2.356 3.559 4.500 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 4 ENDMDL MODEL 3438 REMARK Name = DCSD003766 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.033 1.015 -1.839 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.155 1.920 -2.103 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.067 2.026 -0.881 0.00 0.00 +0.118 C ATOM 4 N LIG 1 -1.341 2.404 0.332 0.00 0.00 -0.242 N ATOM 5 C LIG 1 0.093 2.133 0.353 0.00 0.00 +0.118 C ATOM 6 C LIG 1 -1.964 2.981 1.441 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -1.383 3.292 2.479 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 0.448 0.889 -0.459 0.00 0.00 +0.114 C ENDROOT BRANCH 1 16 ATOM 9 C LIG 1 1.173 -0.895 -2.583 0.00 0.00 +0.134 A ATOM 10 N LIG 1 1.791 -1.632 -3.527 0.00 0.00 -0.228 NA ATOM 11 C LIG 1 1.799 -1.115 -4.772 0.00 0.00 +0.161 A ATOM 12 CL LIG 1 2.606 -2.120 -5.908 0.00 0.00 -0.059 Cl ATOM 13 C LIG 1 1.209 0.096 -5.062 0.00 0.00 +0.140 A ATOM 14 I LIG 1 1.201 0.932 -6.988 0.00 0.00 -0.018 I ATOM 15 N LIG 1 0.592 0.833 -4.118 0.00 0.00 -0.221 NA ATOM 16 C LIG 1 0.585 0.316 -2.873 0.00 0.00 +0.152 A ENDBRANCH 1 16 BRANCH 6 17 ATOM 17 O LIG 1 -3.310 3.158 1.251 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 -4.029 3.738 2.344 0.00 0.00 +0.138 C ATOM 19 C LIG 1 -3.890 2.822 3.559 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -5.493 3.852 1.923 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.443 5.120 2.633 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 6 17 TORSDOF 3 ENDMDL MODEL 3439 REMARK Name = DCSD003767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.776 -1.031 -4.867 0.00 0.00 +0.058 A ATOM 2 C LIG 1 0.697 -0.198 -5.084 0.00 0.00 +0.153 A ATOM 3 N LIG 1 0.075 0.493 -4.107 0.00 0.00 -0.197 NA ATOM 4 C LIG 1 0.585 0.316 -2.873 0.00 0.00 +0.222 A ATOM 5 N LIG 1 1.628 -0.465 -2.532 0.00 0.00 -0.212 NA ATOM 6 C LIG 1 2.202 -1.127 -3.558 0.00 0.00 +0.105 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.033 1.015 -1.839 0.00 0.00 -0.275 N ATOM 8 C LIG 1 -1.155 1.920 -2.103 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -2.067 2.026 -0.881 0.00 0.00 +0.118 C ATOM 10 N LIG 1 -1.341 2.404 0.332 0.00 0.00 -0.242 N ATOM 11 C LIG 1 0.093 2.133 0.353 0.00 0.00 +0.118 C ATOM 12 C LIG 1 -1.964 2.981 1.441 0.00 0.00 +0.405 C ATOM 13 O LIG 1 -1.383 3.292 2.479 0.00 0.00 -0.226 OA ATOM 14 C LIG 1 0.448 0.889 -0.459 0.00 0.00 +0.115 C BRANCH 12 15 ATOM 15 O LIG 1 -3.310 3.158 1.251 0.00 0.00 -0.442 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.029 3.738 2.344 0.00 0.00 +0.138 C ATOM 17 C LIG 1 -3.890 2.822 3.559 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -5.493 3.852 1.923 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -3.443 5.120 2.633 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 7 BRANCH 1 23 ATOM 20 C LIG 1 3.874 -2.409 -7.625 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.073 -3.525 -7.514 0.00 0.00 +0.035 A ATOM 22 S LIG 1 1.885 -3.344 -6.294 0.00 0.00 -0.086 S ATOM 23 C LIG 1 2.440 -1.770 -5.911 0.00 0.00 +0.034 A ATOM 24 C LIG 1 3.507 -1.393 -6.696 0.00 0.00 +0.007 A ENDBRANCH 1 23 BRANCH 2 25 ATOM 25 N LIG 1 0.205 -0.053 -6.406 0.00 0.00 -0.215 N ATOM 26 H LIG 1 0.675 -0.573 -7.118 0.00 0.00 +0.000 HD BRANCH 25 27 ATOM 27 C LIG 1 -0.904 0.785 -6.726 0.00 0.00 +0.147 C BRANCH 27 28 ATOM 28 C LIG 1 -1.252 0.723 -8.185 0.00 0.00 +0.029 A ATOM 29 S LIG 1 -1.690 -0.777 -8.884 0.00 0.00 -0.089 S ATOM 30 C LIG 1 -1.914 -0.057 -10.422 0.00 0.00 +0.035 A ATOM 31 C LIG 1 -1.659 1.297 -10.400 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -1.276 1.749 -9.105 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 2 25 TORSDOF 7 ENDMDL MODEL 3440 REMARK Name = DCSD003768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.039 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.059 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.726 -1.085 4.131 0.00 0.00 +0.282 C ATOM 8 O LIG 1 1.689 -2.132 4.794 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 1.671 0.167 4.747 0.00 0.00 -0.089 N ATOM 10 H LIG 1 1.702 1.013 4.188 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 N LIG 1 1.574 0.244 6.124 0.00 0.00 +0.007 NA ATOM 12 H LIG 1 1.021 -0.558 6.425 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 1.012 1.067 6.334 0.00 0.00 +0.000 HD ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 3 14 ATOM 14 C LIG 1 3.975 -2.280 2.726 0.00 0.00 +0.174 C ATOM 15 O LIG 1 4.355 -1.953 3.851 0.00 0.00 -0.291 OA ATOM 16 C LIG 1 4.690 -3.413 2.051 0.00 0.00 +0.077 C ENDBRANCH 3 14 TORSDOF 3 ENDMDL MODEL 3441 REMARK Name = DCSD003769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.104 3.405 1.301 0.00 0.00 +0.025 C ATOM 2 C LIG 1 0.834 2.206 0.476 0.00 0.00 +0.104 C ATOM 3 N LIG 1 -0.323 1.696 0.321 0.00 0.00 -0.207 N ATOM 4 N LIG 1 -1.552 2.184 0.746 0.00 0.00 -0.141 NA ATOM 5 C LIG 1 -2.294 1.195 0.297 0.00 0.00 +0.221 A ATOM 6 N LIG 1 -1.732 0.078 -0.337 0.00 0.00 -0.201 NA ATOM 7 C LIG 1 -0.480 0.361 -0.317 0.00 0.00 +0.197 A ATOM 8 C LIG 1 0.672 -0.459 -0.711 0.00 0.00 +0.168 C ATOM 9 N LIG 1 1.824 0.115 -0.638 0.00 0.00 -0.224 NA ATOM 10 C LIG 1 1.958 1.561 -0.350 0.00 0.00 +0.128 C ATOM 11 C LIG 1 3.283 1.823 0.307 0.00 0.00 +0.159 C ATOM 12 F LIG 1 4.349 1.067 -0.043 0.00 0.00 -0.203 F ATOM 13 C LIG 1 3.464 2.793 1.213 0.00 0.00 +0.035 C ATOM 14 C LIG 1 2.380 3.663 1.631 0.00 0.00 +0.075 C ENDROOT BRANCH 8 15 ATOM 15 N LIG 1 0.445 -1.760 -1.060 0.00 0.00 -0.287 N ATOM 16 C LIG 1 -0.666 -2.523 -0.484 0.00 0.00 +0.114 C ATOM 17 C LIG 1 -0.314 -4.003 -0.376 0.00 0.00 +0.118 C ATOM 18 N LIG 1 0.101 -4.569 -1.661 0.00 0.00 -0.242 N ATOM 19 C LIG 1 0.581 -3.628 -2.671 0.00 0.00 +0.118 C ATOM 20 C LIG 1 0.069 -5.939 -1.933 0.00 0.00 +0.405 C ATOM 21 O LIG 1 0.425 -6.443 -2.997 0.00 0.00 -0.226 OA ATOM 22 C LIG 1 1.302 -2.445 -2.034 0.00 0.00 +0.114 C BRANCH 20 23 ATOM 23 O LIG 1 -0.402 -6.670 -0.874 0.00 0.00 -0.442 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.462 -8.088 -1.065 0.00 0.00 +0.138 C ATOM 25 C LIG 1 -1.401 -8.382 -2.234 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -1.000 -8.704 0.224 0.00 0.00 +0.044 C ATOM 27 C LIG 1 0.948 -8.599 -1.357 0.00 0.00 +0.044 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 8 15 BRANCH 14 28 ATOM 28 C LIG 1 2.760 4.839 2.481 0.00 0.00 +0.419 C ATOM 29 F LIG 1 2.140 4.792 3.677 0.00 0.00 -0.166 F ATOM 30 F LIG 1 2.418 5.997 1.882 0.00 0.00 -0.166 F ATOM 31 F LIG 1 4.089 4.862 2.703 0.00 0.00 -0.166 F ENDBRANCH 14 28 TORSDOF 4 ENDMDL MODEL 3442 REMARK Name = DCSD003770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.289 -3.554 -0.292 0.00 0.00 +0.275 C ATOM 2 O LIG 1 3.630 -4.477 0.182 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 3.982 -2.192 -0.110 0.00 0.00 -0.175 N ATOM 4 H LIG 1 4.617 -1.527 -0.561 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.079 A ATOM 6 C LIG 1 2.740 -0.251 0.702 0.00 0.00 +0.046 A ATOM 7 I LIG 1 4.040 1.110 -0.221 0.00 0.00 -0.041 I ATOM 8 C LIG 1 1.667 0.264 1.429 0.00 0.00 +0.018 A ATOM 9 C LIG 1 0.774 -0.601 2.062 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 -0.549 0.032 2.961 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 0.955 -1.981 1.968 0.00 0.00 +0.013 A ATOM 12 C LIG 1 2.029 -2.496 1.241 0.00 0.00 +0.018 A ENDBRANCH 3 5 BRANCH 1 16 ATOM 13 C LIG 1 7.259 -4.867 -2.187 0.00 0.00 +0.008 A ATOM 14 C LIG 1 7.564 -3.540 -2.398 0.00 0.00 +0.036 A ATOM 15 S LIG 1 6.417 -2.495 -1.673 0.00 0.00 -0.082 S ATOM 16 C LIG 1 5.509 -3.817 -1.074 0.00 0.00 +0.085 A ATOM 17 C LIG 1 6.069 -5.027 -1.421 0.00 0.00 +0.012 A ENDBRANCH 1 16 TORSDOF 2 ENDMDL MODEL 3443 REMARK Name = DCSD003771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.927 -3.872 -3.026 0.00 0.00 +0.016 A ATOM 2 C LIG 1 1.409 -3.667 -1.736 0.00 0.00 +0.100 A ATOM 3 N LIG 1 0.861 -2.725 -0.949 0.00 0.00 -0.227 NA ATOM 4 C LIG 1 1.365 -2.569 0.288 0.00 0.00 +0.161 A ATOM 5 C LIG 1 2.403 -3.340 0.741 0.00 0.00 +0.170 A ATOM 6 CL LIG 1 3.096 -3.197 2.304 0.00 0.00 -0.058 Cl ATOM 7 N LIG 1 2.966 -4.287 -0.030 0.00 0.00 -0.230 NA ATOM 8 C LIG 1 2.476 -4.458 -1.270 0.00 0.00 +0.100 A ATOM 9 C LIG 1 3.020 -5.425 -2.112 0.00 0.00 +0.024 A ATOM 10 C LIG 1 2.530 -5.622 -3.402 0.00 0.00 +0.069 A ATOM 11 C LIG 1 1.479 -4.842 -3.861 0.00 0.00 -0.016 A ATOM 12 C LIG 1 0.925 -5.021 -5.235 0.00 0.00 +0.031 C ENDROOT BRANCH 4 13 ATOM 13 N LIG 1 0.806 -1.592 1.119 0.00 0.00 -0.288 N ATOM 14 C LIG 1 0.826 -0.184 0.699 0.00 0.00 +0.114 C ATOM 15 C LIG 1 0.694 0.736 1.912 0.00 0.00 +0.118 C ATOM 16 N LIG 1 -0.447 0.344 2.739 0.00 0.00 -0.242 N ATOM 17 C LIG 1 -0.428 -1.048 3.178 0.00 0.00 +0.118 C ATOM 18 C LIG 1 -1.472 1.206 3.132 0.00 0.00 +0.405 C ATOM 19 O LIG 1 -2.412 0.880 3.855 0.00 0.00 -0.226 OA ATOM 20 C LIG 1 -0.317 -1.991 1.983 0.00 0.00 +0.114 C BRANCH 18 21 ATOM 21 O LIG 1 -1.323 2.469 2.623 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.337 3.416 2.979 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -3.682 2.907 2.463 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -1.977 4.745 2.318 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -2.356 3.559 4.500 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 4 13 BRANCH 10 26 ATOM 26 C LIG 1 3.151 -6.670 -4.265 0.00 0.00 +0.418 C ATOM 27 F LIG 1 3.679 -6.157 -5.413 0.00 0.00 -0.166 F ATOM 28 F LIG 1 2.274 -7.638 -4.664 0.00 0.00 -0.166 F ATOM 29 F LIG 1 4.173 -7.342 -3.658 0.00 0.00 -0.166 F ENDBRANCH 10 26 TORSDOF 4 ENDMDL MODEL 3444 REMARK Name = DCSD003772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.514 -0.943 0.146 0.00 0.00 +0.151 A ATOM 2 N LIG 1 1.508 -0.951 1.059 0.00 0.00 -0.205 NA ATOM 3 C LIG 1 2.157 -2.116 1.252 0.00 0.00 +0.241 A ATOM 4 N LIG 1 1.948 -3.300 0.648 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 0.946 -3.235 -0.252 0.00 0.00 +0.115 A ATOM 6 S LIG 1 0.482 -4.603 -1.155 0.00 0.00 -0.068 S ATOM 7 C LIG 1 -0.737 -3.720 -1.969 0.00 0.00 +0.033 A ATOM 8 C LIG 1 -0.785 -2.405 -1.557 0.00 0.00 -0.011 A ATOM 9 C LIG 1 -1.755 -1.429 -2.113 0.00 0.00 +0.032 C ATOM 10 C LIG 1 0.192 -2.109 -0.555 0.00 0.00 +0.053 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -0.185 0.259 -0.081 0.00 0.00 -0.215 N ATOM 12 H LIG 1 -1.089 0.187 -0.509 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 0.340 1.543 0.272 0.00 0.00 +0.140 C BRANCH 13 15 ATOM 14 C LIG 1 -0.602 3.273 -1.283 0.00 0.00 -0.002 A ATOM 15 C LIG 1 -0.628 2.649 -0.035 0.00 0.00 -0.001 A ATOM 16 C LIG 1 -1.553 3.053 0.927 0.00 0.00 -0.002 A ATOM 17 C LIG 1 -2.451 4.082 0.643 0.00 0.00 +0.011 A ATOM 18 C LIG 1 -2.425 4.706 -0.604 0.00 0.00 +0.058 A ATOM 19 CL LIG 1 -3.533 5.974 -0.955 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -1.500 4.302 -1.567 0.00 0.00 +0.011 A ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 3 21 ATOM 21 C LIG 1 3.220 -2.091 2.240 0.00 0.00 +0.378 C ATOM 22 O LIG 1 3.920 -3.068 2.545 0.00 0.00 -0.241 OA BRANCH 21 23 ATOM 23 O LIG 1 3.361 -0.849 2.799 0.00 0.00 -0.443 OA BRANCH 23 24 ATOM 24 C LIG 1 4.382 -0.696 3.791 0.00 0.00 +0.209 C ATOM 25 C LIG 1 4.379 0.735 4.285 0.00 0.00 +0.051 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 3 21 TORSDOF 6 ENDMDL MODEL 3445 REMARK Name = DCSD003773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.137 1.121 -0.432 0.00 0.00 +0.081 A ATOM 2 C LIG 1 2.350 -0.311 -0.557 0.00 0.00 +0.069 A ATOM 3 CL LIG 1 3.934 -0.908 -0.955 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 1.369 -1.207 -0.378 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.003 -0.751 -0.039 0.00 0.00 +0.103 A ATOM 6 N LIG 1 -0.952 -1.607 0.137 0.00 0.00 -0.202 NA ATOM 7 C LIG 1 -2.199 -1.135 0.448 0.00 0.00 +0.337 C ATOM 8 O LIG 1 -3.175 -1.852 0.637 0.00 0.00 -0.260 OA ATOM 9 C LIG 1 -2.429 0.347 0.574 0.00 0.00 +0.337 C ATOM 10 O LIG 1 -3.571 0.696 0.851 0.00 0.00 -0.260 OA ATOM 11 N LIG 1 -1.390 1.218 0.382 0.00 0.00 -0.202 NA ATOM 12 C LIG 1 -0.226 0.730 0.091 0.00 0.00 +0.103 A ATOM 13 C LIG 1 0.932 1.627 -0.128 0.00 0.00 +0.032 A ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 3.216 2.033 -0.631 0.00 0.00 +0.101 C ATOM 15 N LIG 1 4.093 2.775 -0.793 0.00 0.00 -0.191 NA ENDBRANCH 1 14 TORSDOF 1 ENDMDL MODEL 3446 REMARK Name = DCSD003774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.934 -0.939 -0.002 0.00 0.00 +0.002 A ATOM 2 C LIG 1 3.072 -1.222 0.751 0.00 0.00 +0.021 A ATOM 3 C LIG 1 3.189 -0.804 2.075 0.00 0.00 +0.100 A ATOM 4 N LIG 1 4.297 -1.090 2.780 0.00 0.00 -0.230 NA ATOM 5 C LIG 1 4.357 -0.662 4.054 0.00 0.00 +0.167 A ATOM 6 CL LIG 1 5.808 -1.075 4.868 0.00 0.00 -0.059 Cl ATOM 7 C LIG 1 3.329 0.041 4.623 0.00 0.00 +0.167 A ATOM 8 CL LIG 1 3.333 0.618 6.238 0.00 0.00 -0.059 Cl ATOM 9 N LIG 1 2.211 0.337 3.935 0.00 0.00 -0.230 NA ATOM 10 C LIG 1 2.132 -0.082 2.659 0.00 0.00 +0.104 A ATOM 11 C LIG 1 0.999 0.196 1.899 0.00 0.00 +0.090 A ATOM 12 C LIG 1 0.892 -0.227 0.575 0.00 0.00 +0.005 A ENDROOT BRANCH 11 13 ATOM 13 C LIG 1 -0.142 0.962 2.491 0.00 0.00 +0.420 C ATOM 14 F LIG 1 0.227 2.206 2.906 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -0.694 0.356 3.581 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -1.176 1.153 1.622 0.00 0.00 -0.166 F ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 3447 REMARK Name = DCSD003775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.528 -3.097 0.310 0.00 0.00 +0.117 C ATOM 2 N LIG 1 3.834 -4.514 0.022 0.00 0.00 -0.210 NA ATOM 3 H LIG 1 4.747 -4.747 0.414 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.825 -5.411 0.574 0.00 0.00 +0.094 C ATOM 5 C LIG 1 1.492 -5.177 -0.131 0.00 0.00 +0.045 C ATOM 6 C LIG 1 1.092 -3.726 -0.102 0.00 0.00 -0.020 A ATOM 7 C LIG 1 -0.251 -3.373 -0.300 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -0.641 -2.036 -0.268 0.00 0.00 +0.172 A ATOM 9 C LIG 1 0.305 -1.042 -0.038 0.00 0.00 +0.172 A ATOM 10 C LIG 1 1.646 -1.382 0.146 0.00 0.00 +0.037 A ATOM 11 C LIG 1 2.062 -2.723 0.088 0.00 0.00 -0.003 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 5.713 -1.841 0.097 0.00 0.00 -0.002 A ATOM 13 C LIG 1 4.498 -2.221 -0.474 0.00 0.00 -0.002 A ATOM 14 C LIG 1 4.170 -1.798 -1.762 0.00 0.00 -0.002 A ATOM 15 C LIG 1 5.056 -0.995 -2.479 0.00 0.00 +0.011 A ATOM 16 C LIG 1 6.271 -0.615 -1.909 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 7.365 0.375 -2.794 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 6.599 -1.038 -0.621 0.00 0.00 +0.011 A ENDBRANCH 1 13 BRANCH 8 19 ATOM 19 O LIG 1 -1.952 -1.716 -0.454 0.00 0.00 -0.468 OA ATOM 20 C LIG 1 -2.777 -1.661 0.709 0.00 0.00 +0.253 C ENDBRANCH 8 19 BRANCH 9 21 ATOM 21 O LIG 1 -0.066 0.268 0.013 0.00 0.00 -0.468 OA ATOM 22 C LIG 1 -0.047 0.995 -1.214 0.00 0.00 +0.253 C ENDBRANCH 9 21 TORSDOF 3 ENDMDL MODEL 3448 REMARK Name = DCSD003776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.676 -4.194 1.253 0.00 0.00 +0.125 C ATOM 2 N LIG 1 1.610 -5.649 0.867 0.00 0.00 -0.136 NA ATOM 3 C LIG 1 1.763 -5.884 -0.594 0.00 0.00 +0.102 C ATOM 4 C LIG 1 0.653 -5.180 -1.360 0.00 0.00 +0.045 C ATOM 5 C LIG 1 0.522 -3.728 -0.978 0.00 0.00 -0.020 A ATOM 6 C LIG 1 -0.127 -2.845 -1.853 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -0.308 -1.507 -1.505 0.00 0.00 +0.172 A ATOM 8 C LIG 1 0.145 -1.041 -0.275 0.00 0.00 +0.172 A ATOM 9 C LIG 1 0.781 -1.912 0.609 0.00 0.00 +0.037 A ATOM 10 C LIG 1 0.980 -3.261 0.268 0.00 0.00 -0.003 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 3.578 -3.917 2.897 0.00 0.00 -0.002 A ATOM 12 C LIG 1 3.110 -3.800 1.588 0.00 0.00 -0.002 A ATOM 13 C LIG 1 3.954 -3.322 0.586 0.00 0.00 -0.002 A ATOM 14 C LIG 1 5.266 -2.961 0.892 0.00 0.00 +0.011 A ATOM 15 C LIG 1 5.734 -3.077 2.201 0.00 0.00 +0.058 A ATOM 16 CL LIG 1 7.352 -2.631 2.580 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 4.890 -3.555 3.204 0.00 0.00 +0.011 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 S LIG 1 0.473 -6.624 1.692 0.00 0.00 +0.133 S ATOM 19 O LIG 1 0.839 -6.660 3.093 0.00 0.00 -0.138 OA ATOM 20 O LIG 1 0.280 -7.843 0.935 0.00 0.00 -0.138 OA BRANCH 18 21 ATOM 21 N LIG 1 -0.922 -5.642 1.519 0.00 0.00 +0.052 NA ATOM 22 H LIG 1 -1.264 -5.521 0.556 0.00 0.00 +0.000 HD ATOM 23 H LIG 1 -0.888 -4.736 2.006 0.00 0.00 +0.000 HD ENDBRANCH 18 21 ENDBRANCH 2 18 BRANCH 7 24 ATOM 24 O LIG 1 -0.934 -0.667 -2.376 0.00 0.00 -0.468 OA ATOM 25 C LIG 1 -2.353 -0.561 -2.268 0.00 0.00 +0.253 C ENDBRANCH 7 24 BRANCH 8 26 ATOM 26 O LIG 1 -0.020 0.265 0.075 0.00 0.00 -0.468 OA ATOM 27 C LIG 1 1.025 1.169 -0.279 0.00 0.00 +0.253 C ENDBRANCH 8 26 TORSDOF 5 ENDMDL MODEL 3449 REMARK Name = DCSD003777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.528 -3.097 0.310 0.00 0.00 +0.117 C ATOM 2 N LIG 1 3.834 -4.514 0.022 0.00 0.00 -0.210 NA ATOM 3 H LIG 1 4.747 -4.747 0.414 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.825 -5.411 0.574 0.00 0.00 +0.094 C ATOM 5 C LIG 1 1.492 -5.177 -0.131 0.00 0.00 +0.045 C ATOM 6 C LIG 1 1.092 -3.726 -0.102 0.00 0.00 -0.020 A ATOM 7 C LIG 1 -0.251 -3.373 -0.300 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -0.641 -2.036 -0.268 0.00 0.00 +0.172 A ATOM 9 C LIG 1 0.305 -1.042 -0.038 0.00 0.00 +0.172 A ATOM 10 C LIG 1 1.646 -1.382 0.146 0.00 0.00 +0.037 A ATOM 11 C LIG 1 2.062 -2.723 0.088 0.00 0.00 -0.003 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 5.412 -1.414 0.203 0.00 0.00 +0.004 A ATOM 13 C LIG 1 4.498 -2.221 -0.474 0.00 0.00 -0.002 A ATOM 14 C LIG 1 4.471 -2.227 -1.869 0.00 0.00 +0.004 A ATOM 15 C LIG 1 5.359 -1.425 -2.586 0.00 0.00 +0.075 A ATOM 16 C LIG 1 6.273 -0.618 -1.909 0.00 0.00 +0.290 A ATOM 17 C LIG 1 6.300 -0.612 -0.515 0.00 0.00 +0.075 A BRANCH 16 18 ATOM 18 N LIG 1 7.177 0.198 -2.640 0.00 0.00 +0.081 N ATOM 19 O LIG 1 7.137 0.178 -3.894 0.00 0.00 +0.042 OA ATOM 20 O LIG 1 7.992 0.916 -2.011 0.00 0.00 -0.576 OA ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 8 21 ATOM 21 O LIG 1 -1.952 -1.716 -0.454 0.00 0.00 -0.468 OA ATOM 22 C LIG 1 -2.777 -1.661 0.709 0.00 0.00 +0.253 C ENDBRANCH 8 21 BRANCH 9 23 ATOM 23 O LIG 1 -0.066 0.268 0.013 0.00 0.00 -0.468 OA ATOM 24 C LIG 1 -0.047 0.995 -1.214 0.00 0.00 +0.253 C ENDBRANCH 9 23 TORSDOF 4 ENDMDL MODEL 3450 REMARK Name = DCSD003778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.281 -4.430 -0.892 0.00 0.00 +0.125 C ATOM 2 N LIG 1 1.205 -5.838 -0.332 0.00 0.00 -0.136 NA ATOM 3 C LIG 1 1.049 -5.889 1.147 0.00 0.00 +0.102 C ATOM 4 C LIG 1 -0.229 -5.159 1.534 0.00 0.00 +0.045 C ATOM 5 C LIG 1 -0.171 -3.725 1.090 0.00 0.00 -0.020 A ATOM 6 C LIG 1 -0.860 -2.740 1.812 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -0.800 -1.404 1.420 0.00 0.00 +0.172 A ATOM 8 C LIG 1 -0.055 -1.042 0.302 0.00 0.00 +0.172 A ATOM 9 C LIG 1 0.620 -2.017 -0.432 0.00 0.00 +0.037 A ATOM 10 C LIG 1 0.554 -3.371 -0.062 0.00 0.00 -0.003 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 1.705 -4.080 -3.361 0.00 0.00 +0.004 A ATOM 12 C LIG 1 0.812 -4.415 -2.342 0.00 0.00 -0.002 A ATOM 13 C LIG 1 -0.510 -4.735 -2.651 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -0.939 -4.721 -3.978 0.00 0.00 +0.075 A ATOM 15 C LIG 1 -0.046 -4.387 -4.997 0.00 0.00 +0.290 A ATOM 16 C LIG 1 1.276 -4.066 -4.688 0.00 0.00 +0.075 A BRANCH 15 17 ATOM 17 N LIG 1 -0.483 -4.373 -6.348 0.00 0.00 +0.081 N ATOM 18 O LIG 1 -1.676 -4.664 -6.604 0.00 0.00 +0.042 OA ATOM 19 O LIG 1 0.336 -4.069 -7.248 0.00 0.00 -0.576 OA ENDBRANCH 15 17 ENDBRANCH 1 12 BRANCH 2 20 ATOM 20 S LIG 1 2.318 -6.977 -0.981 0.00 0.00 +0.133 S ATOM 21 O LIG 1 2.478 -6.699 -2.394 0.00 0.00 -0.138 OA ATOM 22 O LIG 1 1.947 -8.297 -0.514 0.00 0.00 -0.138 OA BRANCH 20 23 ATOM 23 N LIG 1 3.740 -6.483 -0.163 0.00 0.00 +0.052 NA ATOM 24 H LIG 1 4.487 -6.100 -0.759 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 4.127 -7.165 0.503 0.00 0.00 +0.000 HD ENDBRANCH 20 23 ENDBRANCH 2 20 BRANCH 7 26 ATOM 26 O LIG 1 -1.472 -0.464 2.141 0.00 0.00 -0.468 OA ATOM 27 C LIG 1 -0.769 0.149 3.220 0.00 0.00 +0.253 C ENDBRANCH 7 26 BRANCH 8 28 ATOM 28 O LIG 1 0.019 0.261 -0.088 0.00 0.00 -0.468 OA ATOM 29 C LIG 1 -0.969 0.718 -1.010 0.00 0.00 +0.253 C ENDBRANCH 8 28 TORSDOF 6 ENDMDL MODEL 3451 REMARK Name = DCSD003779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.281 -4.430 -0.892 0.00 0.00 +0.125 C ATOM 2 N LIG 1 1.205 -5.838 -0.332 0.00 0.00 -0.136 NA ATOM 3 C LIG 1 1.049 -5.889 1.147 0.00 0.00 +0.102 C ATOM 4 C LIG 1 -0.229 -5.159 1.534 0.00 0.00 +0.045 C ATOM 5 C LIG 1 -0.171 -3.725 1.090 0.00 0.00 -0.020 A ATOM 6 C LIG 1 -0.860 -2.740 1.812 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -0.800 -1.404 1.420 0.00 0.00 +0.172 A ATOM 8 C LIG 1 -0.055 -1.042 0.302 0.00 0.00 +0.172 A ATOM 9 C LIG 1 0.620 -2.017 -0.432 0.00 0.00 +0.037 A ATOM 10 C LIG 1 0.554 -3.371 -0.062 0.00 0.00 -0.003 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 1.704 -4.080 -3.361 0.00 0.00 -0.001 A ATOM 12 C LIG 1 0.812 -4.415 -2.342 0.00 0.00 -0.002 A ATOM 13 C LIG 1 -0.510 -4.736 -2.650 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -0.940 -4.722 -3.977 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -0.048 -4.388 -4.996 0.00 0.00 +0.089 A ATOM 16 C LIG 1 1.274 -4.067 -4.688 0.00 0.00 +0.018 A BRANCH 15 17 ATOM 17 N LIG 1 -0.484 -4.373 -6.337 0.00 0.00 -0.128 N ATOM 18 H LIG 1 -1.445 -4.559 -6.540 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 0.152 -4.085 -7.054 0.00 0.00 +0.000 HD ENDBRANCH 15 17 ENDBRANCH 1 12 BRANCH 2 20 ATOM 20 S LIG 1 2.318 -6.977 -0.981 0.00 0.00 +0.133 S ATOM 21 O LIG 1 2.478 -6.699 -2.394 0.00 0.00 -0.138 OA ATOM 22 O LIG 1 1.947 -8.297 -0.514 0.00 0.00 -0.138 OA BRANCH 20 23 ATOM 23 N LIG 1 3.740 -6.483 -0.163 0.00 0.00 +0.052 NA ATOM 24 H LIG 1 4.487 -6.100 -0.759 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 4.127 -7.165 0.503 0.00 0.00 +0.000 HD ENDBRANCH 20 23 ENDBRANCH 2 20 BRANCH 7 26 ATOM 26 O LIG 1 -1.472 -0.464 2.141 0.00 0.00 -0.468 OA ATOM 27 C LIG 1 -0.769 0.149 3.220 0.00 0.00 +0.253 C ENDBRANCH 7 26 BRANCH 8 28 ATOM 28 O LIG 1 0.019 0.261 -0.088 0.00 0.00 -0.468 OA ATOM 29 C LIG 1 -0.969 0.718 -1.010 0.00 0.00 +0.253 C ENDBRANCH 8 28 TORSDOF 6 ENDMDL MODEL 3452 REMARK Name = DCSD003780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.967 -2.276 2.728 0.00 0.00 +0.017 A ATOM 2 C LIG 1 4.966 -2.986 2.062 0.00 0.00 +0.092 A ATOM 3 C LIG 1 6.002 -3.576 2.785 0.00 0.00 +0.018 A ATOM 4 C LIG 1 6.041 -3.455 4.174 0.00 0.00 +0.001 A ATOM 5 C LIG 1 5.042 -2.744 4.840 0.00 0.00 +0.000 A ATOM 6 C LIG 1 4.006 -2.154 4.117 0.00 0.00 +0.001 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 1.995 0.283 0.857 0.00 0.00 +0.000 A ATOM 8 C LIG 1 3.029 -0.339 1.557 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 10 C LIG 1 1.694 -2.343 1.747 0.00 0.00 +0.071 A ATOM 11 C LIG 1 0.660 -1.721 1.047 0.00 0.00 +0.004 A ATOM 12 C LIG 1 0.810 -0.408 0.602 0.00 0.00 -0.000 A BRANCH 10 13 ATOM 13 C LIG 1 1.496 -3.752 2.208 0.00 0.00 +0.419 C ATOM 14 F LIG 1 1.587 -3.874 3.563 0.00 0.00 -0.166 F ATOM 15 F LIG 1 2.412 -4.624 1.696 0.00 0.00 -0.166 F ATOM 16 F LIG 1 0.279 -4.269 1.871 0.00 0.00 -0.166 F ENDBRANCH 10 13 ENDBRANCH 1 9 BRANCH 2 17 ATOM 17 N LIG 1 4.955 -3.130 0.637 0.00 0.00 -0.083 N ATOM 18 H LIG 1 4.007 -3.128 0.227 0.00 0.00 +0.000 HD BRANCH 17 19 ATOM 19 S LIG 1 6.110 -2.205 -0.256 0.00 0.00 +0.163 S ATOM 20 O LIG 1 5.623 -0.853 -0.449 0.00 0.00 -0.134 OA ATOM 21 O LIG 1 7.417 -2.433 0.332 0.00 0.00 -0.134 OA BRANCH 19 22 ATOM 22 N LIG 1 6.062 -3.019 -1.768 0.00 0.00 +0.056 NA ATOM 23 H LIG 1 5.171 -2.953 -2.279 0.00 0.00 +0.000 HD ATOM 24 H LIG 1 6.402 -3.990 -1.760 0.00 0.00 +0.000 HD ENDBRANCH 19 22 ENDBRANCH 17 19 ENDBRANCH 2 17 TORSDOF 5 ENDMDL MODEL 3453 REMARK Name = DCSD003781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.071 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.967 -2.276 2.728 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.936 -3.631 3.057 0.00 0.00 +0.089 A ATOM 9 C LIG 1 4.999 -4.203 3.755 0.00 0.00 +0.018 A ATOM 10 C LIG 1 6.093 -3.421 4.125 0.00 0.00 +0.001 A ATOM 11 C LIG 1 6.124 -2.066 3.796 0.00 0.00 +0.000 A ATOM 12 C LIG 1 5.061 -1.493 3.097 0.00 0.00 +0.001 A BRANCH 8 13 ATOM 13 N LIG 1 2.841 -4.448 2.693 0.00 0.00 -0.128 N ATOM 14 H LIG 1 2.101 -4.054 2.152 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 2.875 -5.424 2.902 0.00 0.00 +0.000 HD ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 4 16 ATOM 16 C LIG 1 1.719 -1.082 4.169 0.00 0.00 +0.419 C ATOM 17 F LIG 1 2.768 -0.432 4.749 0.00 0.00 -0.166 F ATOM 18 F LIG 1 1.716 -2.335 4.709 0.00 0.00 -0.166 F ATOM 19 F LIG 1 0.596 -0.478 4.654 0.00 0.00 -0.166 F ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3454 REMARK Name = DCSD003782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.465 -0.048 5.558 0.00 0.00 +0.003 A ATOM 2 C LIG 1 4.485 -0.900 6.068 0.00 0.00 +0.040 A ATOM 3 C LIG 1 3.266 -1.037 5.403 0.00 0.00 +0.172 A ATOM 4 C LIG 1 3.027 -0.323 4.229 0.00 0.00 +0.172 A ATOM 5 C LIG 1 4.007 0.529 3.720 0.00 0.00 +0.037 A ATOM 6 C LIG 1 5.226 0.667 4.384 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 2.318 -1.873 5.913 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 2.644 -2.565 7.117 0.00 0.00 +0.253 C ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 C LIG 1 3.784 1.287 2.496 0.00 0.00 -0.001 C ATOM 10 C LIG 1 2.815 2.210 2.305 0.00 0.00 -0.014 C BRANCH 10 11 ATOM 11 C LIG 1 2.635 2.977 1.031 0.00 0.00 +0.140 C BRANCH 11 12 ATOM 12 C LIG 1 1.244 2.666 0.491 0.00 0.00 +0.369 C ATOM 13 O LIG 1 1.219 2.130 -0.653 0.00 0.00 -0.245 OA ATOM 14 O LIG 1 0.289 2.969 1.261 0.00 0.00 -0.245 OA ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 5 9 BRANCH 4 15 ATOM 15 O LIG 1 1.825 -0.467 3.588 0.00 0.00 -0.476 OA BRANCH 15 16 ATOM 16 C LIG 1 1.490 -1.776 3.143 0.00 0.00 +0.166 C ATOM 17 C LIG 1 0.146 -2.201 3.715 0.00 0.00 +0.043 C ATOM 18 C LIG 1 -0.878 -1.470 2.849 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -0.190 -1.208 1.509 0.00 0.00 +0.004 C ATOM 20 C LIG 1 1.232 -1.750 1.644 0.00 0.00 +0.043 C ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 6 ENDMDL MODEL 3455 REMARK Name = DCSD003783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.650 1.244 8.915 0.00 0.00 +0.242 C ATOM 2 O LIG 1 3.320 2.012 9.599 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 1.265 1.181 8.906 0.00 0.00 -0.203 N ATOM 4 H LIG 1 0.798 0.533 8.281 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.437 2.037 9.724 0.00 0.00 +0.124 C ATOM 6 C LIG 1 0.256 1.459 11.130 0.00 0.00 +0.066 C ATOM 7 C LIG 1 -0.823 0.375 11.123 0.00 0.00 +0.135 C ATOM 8 O LIG 1 -2.092 0.926 10.676 0.00 0.00 -0.483 OA ATOM 9 C LIG 1 -2.070 1.723 9.556 0.00 0.00 +0.136 A ATOM 10 C LIG 1 -3.299 1.972 8.943 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -3.358 2.787 7.814 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -2.193 3.356 7.304 0.00 0.00 +0.058 A ATOM 13 CL LIG 1 -2.267 4.362 5.910 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -0.967 3.113 7.925 0.00 0.00 +0.012 A ATOM 15 C LIG 1 -0.441 -1.006 10.504 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -1.168 -1.673 11.686 0.00 0.00 +0.007 C ATOM 17 C LIG 1 -0.926 -0.380 12.485 0.00 0.00 +0.040 C ATOM 18 C LIG 1 -0.892 2.296 9.062 0.00 0.00 +0.032 A ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 C LIG 1 3.260 0.214 7.978 0.00 0.00 +0.087 C BRANCH 19 20 ATOM 20 C LIG 1 3.471 0.727 6.554 0.00 0.00 +0.014 C BRANCH 20 21 ATOM 21 C LIG 1 2.161 1.177 5.897 0.00 0.00 +0.030 C BRANCH 21 26 ATOM 22 C LIG 1 2.825 1.215 2.165 0.00 0.00 +0.003 A ATOM 23 C LIG 1 2.825 2.583 1.891 0.00 0.00 +0.040 A ATOM 24 C LIG 1 2.609 3.501 2.918 0.00 0.00 +0.172 A ATOM 25 C LIG 1 2.393 3.051 4.221 0.00 0.00 +0.168 A ATOM 26 C LIG 1 2.393 1.683 4.495 0.00 0.00 +0.015 A ATOM 27 C LIG 1 2.609 0.766 3.467 0.00 0.00 -0.001 A BRANCH 24 28 ATOM 28 O LIG 1 2.612 4.834 2.636 0.00 0.00 -0.468 OA ATOM 29 C LIG 1 2.841 5.208 1.279 0.00 0.00 +0.253 C ENDBRANCH 24 28 BRANCH 25 30 ATOM 30 O LIG 1 2.182 3.952 5.223 0.00 0.00 -0.476 OA BRANCH 30 31 ATOM 31 C LIG 1 3.220 4.891 5.474 0.00 0.00 +0.166 C ATOM 32 C LIG 1 2.681 6.311 5.386 0.00 0.00 +0.043 C ATOM 33 C LIG 1 1.953 6.518 6.712 0.00 0.00 +0.004 C ATOM 34 C LIG 1 2.603 5.558 7.708 0.00 0.00 +0.004 C ATOM 35 C LIG 1 3.661 4.781 6.926 0.00 0.00 +0.043 C ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 21 26 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 8 ENDMDL MODEL 3456 REMARK Name = DCSD003784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.020 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.092 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.969 -2.277 2.725 0.00 0.00 +0.035 A ATOM 8 C LIG 1 5.085 -1.537 3.115 0.00 0.00 +0.139 A ATOM 9 C LIG 1 6.124 -2.156 3.810 0.00 0.00 +0.037 A ATOM 10 C LIG 1 6.047 -3.515 4.114 0.00 0.00 +0.003 A ATOM 11 C LIG 1 4.931 -4.255 3.724 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.892 -3.636 3.029 0.00 0.00 +0.003 A BRANCH 8 13 ATOM 13 O LIG 1 5.186 -0.206 2.833 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 6.366 0.461 3.274 0.00 0.00 +0.253 C ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 4 15 ATOM 15 N LIG 1 1.726 -1.084 4.106 0.00 0.00 -0.083 N ATOM 16 H LIG 1 1.686 -0.140 4.522 0.00 0.00 +0.000 HD BRANCH 15 17 ATOM 17 S LIG 1 0.647 -2.222 4.834 0.00 0.00 +0.163 S ATOM 18 O LIG 1 0.673 -3.472 4.099 0.00 0.00 -0.134 OA ATOM 19 O LIG 1 0.887 -2.212 6.266 0.00 0.00 -0.134 OA BRANCH 17 20 ATOM 20 N LIG 1 -0.862 -1.453 4.545 0.00 0.00 +0.056 NA ATOM 21 H LIG 1 -1.364 -1.135 5.384 0.00 0.00 +0.000 HD ATOM 22 H LIG 1 -1.499 -1.952 3.910 0.00 0.00 +0.000 HD ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 4 15 TORSDOF 5 ENDMDL MODEL 3457 REMARK Name = DCSD003785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.702 -1.851 0.971 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.768 -2.425 1.665 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.020 A ATOM 4 C LIG 1 2.924 -0.304 1.646 0.00 0.00 +0.089 A ATOM 5 C LIG 1 1.859 0.270 0.952 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.748 -0.503 0.615 0.00 0.00 +0.001 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.970 -2.277 2.724 0.00 0.00 +0.035 A ATOM 8 C LIG 1 5.028 -2.878 2.041 0.00 0.00 +0.139 A ATOM 9 C LIG 1 6.068 -3.475 2.753 0.00 0.00 +0.037 A ATOM 10 C LIG 1 6.052 -3.470 4.148 0.00 0.00 +0.003 A ATOM 11 C LIG 1 4.994 -2.869 4.830 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.954 -2.273 4.118 0.00 0.00 +0.003 A BRANCH 8 13 ATOM 13 O LIG 1 5.071 -2.896 0.678 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 6.193 -3.535 0.074 0.00 0.00 +0.253 C ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 4 15 ATOM 15 N LIG 1 4.038 0.503 1.972 0.00 0.00 -0.128 N ATOM 16 H LIG 1 4.822 0.085 2.427 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 4.058 1.451 1.659 0.00 0.00 +0.000 HD ENDBRANCH 4 15 TORSDOF 3 ENDMDL MODEL 3458 REMARK Name = DCSD003786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.152 -3.393 0.008 0.00 0.00 +0.000 A ATOM 2 C LIG 1 5.062 -2.813 0.656 0.00 0.00 +0.001 A ATOM 3 C LIG 1 4.040 -2.225 -0.090 0.00 0.00 +0.017 A ATOM 4 C LIG 1 4.108 -2.218 -1.483 0.00 0.00 +0.092 A ATOM 5 C LIG 1 5.199 -2.799 -2.131 0.00 0.00 +0.018 A ATOM 6 C LIG 1 6.221 -3.386 -1.385 0.00 0.00 +0.001 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.799 -2.402 0.911 0.00 0.00 +0.003 A ATOM 9 C LIG 1 0.720 -1.829 1.585 0.00 0.00 +0.037 A ATOM 10 C LIG 1 0.763 -0.485 1.955 0.00 0.00 +0.139 A ATOM 11 C LIG 1 1.886 0.286 1.652 0.00 0.00 +0.037 A ATOM 12 C LIG 1 2.965 -0.287 0.979 0.00 0.00 +0.003 A BRANCH 10 13 ATOM 13 O LIG 1 -0.289 0.075 2.613 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.404 -0.770 2.891 0.00 0.00 +0.253 C ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 4 15 ATOM 15 N LIG 1 3.076 -1.624 -2.277 0.00 0.00 -0.083 N ATOM 16 H LIG 1 3.407 -0.852 -2.878 0.00 0.00 +0.000 HD BRANCH 15 17 ATOM 17 S LIG 1 1.965 -2.696 -3.056 0.00 0.00 +0.163 S ATOM 18 O LIG 1 1.665 -3.817 -2.187 0.00 0.00 -0.134 OA ATOM 19 O LIG 1 0.891 -1.897 -3.616 0.00 0.00 -0.134 OA BRANCH 17 20 ATOM 20 N LIG 1 2.936 -3.262 -4.356 0.00 0.00 +0.056 NA ATOM 21 H LIG 1 2.619 -2.989 -5.296 0.00 0.00 +0.000 HD ATOM 22 H LIG 1 3.171 -4.263 -4.330 0.00 0.00 +0.000 HD ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 4 15 TORSDOF 5 ENDMDL MODEL 3459 REMARK Name = DCSD003787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.804 0.404 -1.684 0.00 0.00 +0.425 C ATOM 2 O LIG 1 -1.937 -0.352 -2.640 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -0.761 0.244 -0.714 0.00 0.00 -0.114 N ATOM 4 S LIG 1 0.392 -1.047 -0.741 0.00 0.00 +0.121 S ATOM 5 O LIG 1 -0.277 -2.331 -0.738 0.00 0.00 -0.138 OA ATOM 6 O LIG 1 1.416 -0.727 -1.717 0.00 0.00 -0.138 OA ATOM 7 N LIG 1 0.972 -0.690 0.839 0.00 0.00 -0.142 NA ATOM 8 C LIG 1 0.834 0.778 1.062 0.00 0.00 +0.103 C ATOM 9 C LIG 1 0.963 1.071 2.552 0.00 0.00 +0.020 C ATOM 10 C LIG 1 2.293 0.532 3.086 0.00 0.00 +0.003 C ATOM 11 C LIG 1 2.465 -0.953 2.755 0.00 0.00 +0.019 C ATOM 12 C LIG 1 2.284 -1.229 1.263 0.00 0.00 +0.097 C ATOM 13 C LIG 1 -0.544 1.134 0.477 0.00 0.00 +0.141 C ENDROOT BRANCH 1 14 ATOM 14 O LIG 1 -2.620 1.472 -1.428 0.00 0.00 -0.429 OA ATOM 15 C LIG 1 -3.683 1.684 -2.363 0.00 0.00 +0.257 C ENDBRANCH 1 14 TORSDOF 1 ENDMDL MODEL 3460 REMARK Name = DCSD003788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.051 0.244 0.637 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -3.264 -0.379 0.945 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -3.310 -1.754 0.836 0.00 0.00 +0.059 A ATOM 4 C LIG 1 -4.416 -2.679 1.085 0.00 0.00 +0.259 C ATOM 5 O LIG 1 -5.522 -2.326 1.450 0.00 0.00 -0.269 OA ATOM 6 N LIG 1 -3.916 -3.940 0.821 0.00 0.00 -0.200 N ATOM 7 C LIG 1 -2.591 -3.908 0.427 0.00 0.00 +0.259 C ATOM 8 O LIG 1 -1.834 -4.810 0.118 0.00 0.00 -0.269 OA ATOM 9 C LIG 1 -2.208 -2.496 0.439 0.00 0.00 +0.059 A ATOM 10 C LIG 1 -1.002 -1.902 0.130 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -0.931 -0.510 0.234 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.646 -5.088 0.937 0.00 0.00 +0.075 C ATOM 13 C LIG 1 -5.925 -5.098 1.321 0.00 0.00 +0.018 C ENDBRANCH 6 12 TORSDOF 1 ENDMDL MODEL 3461 REMARK Name = DCSD003789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.144 -1.999 0.368 0.00 0.00 +0.425 C ATOM 2 O LIG 1 -2.314 -1.814 0.684 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -0.418 -1.113 -0.514 0.00 0.00 -0.116 N ATOM 4 S LIG 1 -1.086 0.382 -1.119 0.00 0.00 +0.121 S ATOM 5 O LIG 1 -2.401 0.623 -0.558 0.00 0.00 -0.138 OA ATOM 6 O LIG 1 -0.902 0.412 -2.560 0.00 0.00 -0.138 OA ATOM 7 N LIG 1 0.060 1.480 -0.393 0.00 0.00 -0.144 NA ATOM 8 C LIG 1 1.492 1.182 -0.770 0.00 0.00 +0.083 C ATOM 9 C LIG 1 1.895 -0.229 -0.304 0.00 0.00 +0.041 C ATOM 10 C LIG 1 2.421 2.281 -0.244 0.00 0.00 +0.018 C ATOM 11 C LIG 1 2.233 2.565 1.242 0.00 0.00 +0.003 C ATOM 12 C LIG 1 0.771 2.868 1.539 0.00 0.00 +0.019 C ATOM 13 C LIG 1 -0.135 1.736 1.071 0.00 0.00 +0.097 C ATOM 14 C LIG 1 1.014 -1.322 -0.914 0.00 0.00 +0.125 C ENDROOT BRANCH 1 15 ATOM 15 O LIG 1 -0.401 -3.058 0.814 0.00 0.00 -0.429 OA ATOM 16 C LIG 1 -1.070 -3.969 1.694 0.00 0.00 +0.257 C ENDBRANCH 1 15 TORSDOF 1 ENDMDL MODEL 3462 REMARK Name = DCSD003790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.837 -0.238 0.668 0.00 0.00 +0.003 C ATOM 2 C LIG 1 2.140 0.255 0.047 0.00 0.00 +0.018 C ATOM 3 C LIG 1 2.499 -0.554 -1.207 0.00 0.00 +0.075 C ATOM 4 N LIG 1 2.566 -1.988 -0.898 0.00 0.00 -0.219 NA ATOM 5 H LIG 1 3.300 -2.150 -0.208 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.296 -2.486 -0.370 0.00 0.00 +0.089 C ATOM 7 C LIG 1 0.890 -1.744 0.901 0.00 0.00 +0.019 C ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 3.846 -0.101 -1.769 0.00 0.00 +0.053 C BRANCH 8 9 ATOM 9 C LIG 1 4.201 -0.855 -3.037 0.00 0.00 +0.183 C BRANCH 9 10 ATOM 10 O LIG 1 5.466 -0.398 -3.495 0.00 0.00 -0.220 OA ATOM 11 H LIG 1 5.668 -0.896 -4.304 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 3 8 TORSDOF 3 ENDMDL MODEL 3463 REMARK Name = DCSD003791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.971 0.712 0.530 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -3.300 0.382 0.808 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -3.640 -0.955 0.755 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -4.928 -1.607 0.990 0.00 0.00 +0.256 C ATOM 5 O LIG 1 -5.951 -1.016 1.281 0.00 0.00 -0.270 OA ATOM 6 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.212 N ATOM 7 C LIG 1 -3.392 -3.231 0.471 0.00 0.00 +0.256 C ATOM 8 O LIG 1 -2.846 -4.292 0.234 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -2.711 -1.936 0.442 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -1.394 -1.633 0.164 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -1.027 -0.285 0.212 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.169 C ATOM 13 BR LIG 1 -6.633 -4.252 -0.733 0.00 0.00 -0.056 Br ENDBRANCH 6 12 TORSDOF 1 ENDMDL MODEL 3464 REMARK Name = DCSD003792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CG LYS A 1 0.837 -0.238 0.668 0.00 0.00 +0.003 C ATOM 2 CB LYS A 1 2.140 0.255 0.047 0.00 0.00 +0.020 C ATOM 3 CA LYS A 1 2.499 -0.554 -1.207 0.00 0.00 +0.106 C ATOM 4 N LYS A 1 2.566 -1.988 -0.898 0.00 0.00 -0.217 NA ATOM 5 H LYS A 1 3.300 -2.150 -0.208 0.00 0.00 +0.000 HD ATOM 6 CE LYS A 1 1.296 -2.486 -0.370 0.00 0.00 +0.089 C ATOM 7 CD LYS A 1 0.890 -1.744 0.901 0.00 0.00 +0.019 C ENDROOT BRANCH 3 8 ATOM 8 C LYS A 1 3.846 -0.101 -1.769 0.00 0.00 +0.199 C BRANCH 8 9 ATOM 9 O LYS A 1 3.750 1.268 -2.115 0.00 0.00 -0.219 OA ATOM 10 H LYS A 1 4.615 1.535 -2.470 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 3 8 TORSDOF 2 ENDMDL MODEL 3465 REMARK Name = DCSD003794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.855 1.244 -1.548 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.862 1.401 -2.504 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -2.789 0.385 -2.610 0.00 0.00 +0.060 A ATOM 4 C LIG 1 -3.941 0.248 -3.507 0.00 0.00 +0.280 C ATOM 5 O LIG 1 -4.266 1.059 -4.351 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -4.507 -0.933 -3.143 0.00 0.00 -0.072 N ATOM 7 C LIG 1 -3.845 -1.629 -2.180 0.00 0.00 +0.280 C ATOM 8 O LIG 1 -4.074 -2.715 -1.685 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -2.731 -0.752 -1.806 0.00 0.00 +0.060 A ATOM 10 C LIG 1 -1.744 -0.927 -0.859 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -0.796 0.093 -0.734 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 O LIG 1 -5.675 -1.396 -3.713 0.00 0.00 -0.085 OA ATOM 13 H LIG 1 -5.910 -0.690 -4.361 0.00 0.00 +0.000 HD ENDBRANCH 6 12 TORSDOF 1 ENDMDL MODEL 3466 REMARK Name = DCSD003795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.892 0.156 1.008 0.00 0.00 -0.195 N ATOM 2 N LIG 1 -0.373 -0.103 1.362 0.00 0.00 -0.167 NA ATOM 3 C LIG 1 -1.099 -0.332 0.205 0.00 0.00 +0.081 C ATOM 4 C LIG 1 -2.550 -0.643 0.368 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -0.430 -0.253 -0.960 0.00 0.00 +0.070 C ATOM 6 C LIG 1 0.931 0.073 -0.540 0.00 0.00 +0.278 C ATOM 7 O LIG 1 1.956 0.262 -1.156 0.00 0.00 -0.265 OA ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 4.185 0.970 2.425 0.00 0.00 -0.003 A ATOM 9 C LIG 1 3.887 0.987 3.788 0.00 0.00 -0.023 A ATOM 10 C LIG 1 2.587 0.725 4.220 0.00 0.00 -0.003 A ATOM 11 C LIG 1 1.585 0.447 3.290 0.00 0.00 +0.019 A ATOM 12 C LIG 1 1.884 0.430 1.928 0.00 0.00 +0.086 A ATOM 13 C LIG 1 3.184 0.691 1.495 0.00 0.00 +0.019 A BRANCH 9 14 ATOM 14 C LIG 1 4.957 1.286 4.782 0.00 0.00 +0.019 C ATOM 15 C LIG 1 4.505 1.275 6.280 0.00 0.00 +0.004 C ATOM 16 C LIG 1 6.119 0.247 4.693 0.00 0.00 +0.004 C ATOM 17 C LIG 1 5.572 2.700 4.544 0.00 0.00 +0.004 C ENDBRANCH 9 14 ENDBRANCH 1 12 BRANCH 5 18 ATOM 18 C LIG 1 -0.819 -0.425 -2.375 0.00 0.00 +0.226 C BRANCH 18 19 ATOM 19 C LIG 1 -0.602 0.848 -3.185 0.00 0.00 +0.411 C ATOM 20 F LIG 1 -0.981 0.685 -4.473 0.00 0.00 -0.169 F ATOM 21 F LIG 1 0.690 1.239 -3.182 0.00 0.00 -0.169 F ATOM 22 F LIG 1 -1.338 1.864 -2.679 0.00 0.00 -0.169 F ENDBRANCH 18 19 BRANCH 18 23 ATOM 23 C LIG 1 -0.045 -1.648 -2.908 0.00 0.00 +0.377 C ATOM 24 O LIG 1 0.178 -1.625 -4.154 0.00 0.00 -0.245 OA ATOM 25 O LIG 1 0.273 -2.528 -2.060 0.00 0.00 -0.245 OA ENDBRANCH 18 23 ENDBRANCH 5 18 TORSDOF 5 ENDMDL MODEL 3467 REMARK Name = DCSD003796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.001 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.004 A ATOM 4 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.042 A ATOM 5 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.196 A ATOM 6 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.042 A ATOM 7 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.018 A ATOM 8 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.089 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.018 A ENDROOT BRANCH 8 11 ATOM 11 N LIG 1 -0.105 0.307 -0.011 0.00 0.00 -0.128 N ATOM 12 H LIG 1 0.497 1.013 -0.383 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -1.052 0.509 0.239 0.00 0.00 +0.000 HD ENDBRANCH 8 11 BRANCH 5 14 ATOM 14 O LIG 1 5.136 -4.613 -1.071 0.00 0.00 -0.287 OA ATOM 15 H LIG 1 5.599 -3.811 -1.360 0.00 0.00 +0.000 HD ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 3468 REMARK Name = DCSD004954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.868 -1.319 1.014 0.00 0.00 -0.240 N ATOM 2 C LIG 1 -4.334 -1.230 2.341 0.00 0.00 +0.254 C ATOM 3 O LIG 1 -4.633 -0.342 3.141 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 6 ATOM 4 C LIG 1 -7.227 0.526 -1.167 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -6.317 -0.429 -0.728 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -5.823 -0.309 0.561 0.00 0.00 +0.138 A ATOM 7 N LIG 1 -6.171 0.678 1.417 0.00 0.00 -0.229 NA ATOM 8 C LIG 1 -7.058 1.588 0.954 0.00 0.00 +0.100 A ATOM 9 C LIG 1 -7.609 1.558 -0.316 0.00 0.00 +0.021 A ENDBRANCH 1 6 BRANCH 2 10 ATOM 10 C LIG 1 -3.355 -2.255 2.721 0.00 0.00 +0.060 A ATOM 11 C LIG 1 -3.783 -3.445 3.309 0.00 0.00 +0.081 A ATOM 12 C LIG 1 -2.852 -4.419 3.670 0.00 0.00 +0.305 A ATOM 13 C LIG 1 -1.492 -4.202 3.444 0.00 0.00 +0.135 A ATOM 14 C LIG 1 -1.065 -3.011 2.856 0.00 0.00 +0.022 A ATOM 15 C LIG 1 -1.996 -2.038 2.495 0.00 0.00 +0.006 A BRANCH 12 16 ATOM 16 N LIG 1 -3.315 -5.624 4.268 0.00 0.00 +0.082 N ATOM 17 O LIG 1 -3.419 -5.679 5.516 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 -3.604 -6.594 3.528 0.00 0.00 -0.576 OA ENDBRANCH 12 16 BRANCH 13 19 ATOM 19 N LIG 1 -0.529 -5.172 3.801 0.00 0.00 -0.230 N ATOM 20 H LIG 1 -0.746 -5.757 4.584 0.00 0.00 +0.000 HD ATOM 21 C LIG 1 0.703 -5.335 3.096 0.00 0.00 +0.136 C ENDBRANCH 13 19 ENDBRANCH 2 10 BRANCH 1 22 ATOM 22 C LIG 1 -4.487 -2.381 0.111 0.00 0.00 +0.112 C BRANCH 22 23 ATOM 23 C LIG 1 -5.420 -3.577 0.261 0.00 0.00 +0.131 C BRANCH 23 24 ATOM 24 C LIG 1 -5.044 -4.738 -0.636 0.00 0.00 +0.319 C ATOM 25 O LIG 1 -4.097 -4.755 -1.410 0.00 0.00 -0.250 OA BRANCH 24 26 ATOM 26 O LIG 1 -5.926 -5.760 -0.426 0.00 0.00 -0.449 OA BRANCH 26 27 ATOM 27 C LIG 1 -5.692 -6.943 -1.198 0.00 0.00 +0.209 C ATOM 28 C LIG 1 -6.745 -7.974 -0.852 0.00 0.00 +0.051 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 9 ENDMDL MODEL 3469 REMARK Name = DCSD004955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -4.717 -4.080 1.191 0.00 0.00 -0.348 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -5.078 -4.582 2.472 0.00 0.00 +0.174 C BRANCH 2 3 ATOM 3 C LIG 1 -5.166 -3.425 3.450 0.00 0.00 +0.174 C BRANCH 3 4 ATOM 4 O LIG 1 -6.136 -2.497 2.985 0.00 0.00 -0.349 OA BRANCH 4 5 ATOM 5 C LIG 1 -5.967 -1.220 3.587 0.00 0.00 +0.164 C BRANCH 5 6 ATOM 6 C LIG 1 -7.025 -0.269 3.058 0.00 0.00 +0.134 C BRANCH 6 12 ATOM 7 C LIG 1 -6.842 -0.165 -2.955 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -7.428 -0.836 -1.877 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -7.084 -0.411 -0.611 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -7.519 -0.902 0.696 0.00 0.00 +0.255 C ATOM 11 O LIG 1 -8.298 -1.824 0.856 0.00 0.00 -0.270 OA ATOM 12 N LIG 1 -6.868 -0.117 1.625 0.00 0.00 -0.220 N ATOM 13 C LIG 1 -6.053 0.828 1.040 0.00 0.00 +0.255 C ATOM 14 O LIG 1 -5.336 1.672 1.546 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 -6.198 0.636 -0.403 0.00 0.00 +0.058 A ATOM 16 C LIG 1 -5.608 1.312 -1.451 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -5.941 0.898 -2.744 0.00 0.00 +0.000 A ENDBRANCH 6 12 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -4.620 -5.123 0.232 0.00 0.00 +0.174 C BRANCH 18 19 ATOM 19 C LIG 1 -4.234 -4.529 -1.109 0.00 0.00 +0.174 C BRANCH 19 20 ATOM 20 O LIG 1 -2.989 -3.854 -0.976 0.00 0.00 -0.349 OA BRANCH 20 21 ATOM 21 C LIG 1 -2.566 -3.293 -2.211 0.00 0.00 +0.164 C BRANCH 21 22 ATOM 22 C LIG 1 -1.237 -2.587 -2.015 0.00 0.00 +0.134 C BRANCH 22 23 ATOM 23 N LIG 1 -1.400 -1.484 -1.040 0.00 0.00 -0.220 N ATOM 24 C LIG 1 -1.766 -0.227 -1.408 0.00 0.00 +0.255 C ATOM 25 O LIG 1 -2.028 0.250 -2.497 0.00 0.00 -0.270 OA ATOM 26 C LIG 1 -1.800 0.529 -0.156 0.00 0.00 +0.058 A ATOM 27 C LIG 1 -1.454 -0.333 0.875 0.00 0.00 +0.058 A ATOM 28 C LIG 1 -1.396 0.086 2.188 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -1.702 1.426 2.443 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -2.054 2.302 1.395 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.106 1.854 0.072 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -1.195 -1.651 0.297 0.00 0.00 +0.255 C ATOM 33 O LIG 1 -0.872 -2.630 0.944 0.00 0.00 -0.270 OA ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 12 ENDMDL MODEL 3470 REMARK Name = DCSD004956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.114 -2.632 0.842 0.00 0.00 -0.243 N ATOM 2 N LIG 1 5.788 -1.772 1.795 0.00 0.00 -0.150 N ATOM 3 H LIG 1 5.569 -0.786 1.865 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 6.714 -2.484 2.535 0.00 0.00 +0.197 A ATOM 5 C LIG 1 6.663 -3.811 2.085 0.00 0.00 +0.131 A ATOM 6 C LIG 1 5.670 -3.878 1.041 0.00 0.00 +0.105 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 7.448 -1.861 3.478 0.00 0.00 -0.105 N ATOM 8 H LIG 1 7.315 -0.864 3.709 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 8.114 -2.368 4.081 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 10 ATOM 10 C LIG 1 7.469 -4.883 2.592 0.00 0.00 +0.346 C ATOM 11 O LIG 1 8.320 -4.777 3.501 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 7.205 -6.078 1.964 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 7.947 -7.228 2.385 0.00 0.00 +0.209 C ATOM 14 C LIG 1 7.504 -8.426 1.572 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 5 10 BRANCH 1 15 ATOM 15 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.154 C BRANCH 15 17 ATOM 16 C LIG 1 2.024 -2.454 1.303 0.00 0.00 +0.001 A ATOM 17 C LIG 1 2.918 -1.638 0.609 0.00 0.00 +0.002 A ATOM 18 C LIG 1 2.729 -0.256 0.588 0.00 0.00 +0.001 A ATOM 19 C LIG 1 1.647 0.310 1.261 0.00 0.00 +0.037 A ATOM 20 C LIG 1 0.753 -0.505 1.956 0.00 0.00 +0.139 A ATOM 21 C LIG 1 0.942 -1.887 1.976 0.00 0.00 +0.037 A BRANCH 20 22 ATOM 22 O LIG 1 -0.304 0.047 2.612 0.00 0.00 -0.471 OA ATOM 23 C LIG 1 -0.437 1.466 2.549 0.00 0.00 +0.253 C ENDBRANCH 20 22 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 3471 REMARK Name = DCSD004957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.114 -2.632 0.842 0.00 0.00 -0.243 N ATOM 2 N LIG 1 5.788 -1.772 1.795 0.00 0.00 -0.152 N ATOM 3 H LIG 1 5.569 -0.786 1.865 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 6.714 -2.484 2.535 0.00 0.00 +0.183 A ATOM 5 C LIG 1 6.663 -3.811 2.085 0.00 0.00 +0.129 A ATOM 6 C LIG 1 5.670 -3.878 1.041 0.00 0.00 +0.105 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 7.448 -1.861 3.478 0.00 0.00 -0.143 N ATOM 8 H LIG 1 8.127 -2.460 3.997 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 P LIG 1 7.469 -0.205 3.855 0.00 0.00 +0.340 P ATOM 10 O LIG 1 6.159 0.542 3.716 0.00 0.00 -0.262 OA BRANCH 9 11 ATOM 11 C LIG 1 8.818 0.603 3.005 0.00 0.00 +0.069 A ATOM 12 C LIG 1 9.047 1.971 3.152 0.00 0.00 -0.016 A ATOM 13 C LIG 1 8.169 2.803 4.026 0.00 0.00 +0.031 C ATOM 14 C LIG 1 10.107 2.578 2.477 0.00 0.00 -0.008 A ATOM 15 C LIG 1 10.937 1.816 1.654 0.00 0.00 -0.022 A ATOM 16 C LIG 1 12.068 2.465 0.930 0.00 0.00 +0.031 C ATOM 17 C LIG 1 10.707 0.448 1.507 0.00 0.00 -0.004 A ATOM 18 C LIG 1 9.648 -0.158 2.182 0.00 0.00 +0.006 A ENDBRANCH 9 11 BRANCH 9 19 ATOM 19 O LIG 1 7.977 -0.085 5.408 0.00 0.00 -0.294 OA ATOM 20 C LIG 1 7.161 -0.624 6.435 0.00 0.00 +0.183 C ENDBRANCH 9 19 ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 5 21 ATOM 21 C LIG 1 7.469 -4.883 2.592 0.00 0.00 +0.346 C ATOM 22 O LIG 1 8.320 -4.777 3.501 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 O LIG 1 7.205 -6.078 1.964 0.00 0.00 -0.445 OA BRANCH 23 24 ATOM 24 C LIG 1 7.947 -7.228 2.385 0.00 0.00 +0.209 C ATOM 25 C LIG 1 7.504 -8.426 1.572 0.00 0.00 +0.051 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 5 21 BRANCH 1 26 ATOM 26 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.154 C BRANCH 26 28 ATOM 27 C LIG 1 5.114 -0.222 -1.153 0.00 0.00 +0.001 A ATOM 28 C LIG 1 4.685 -1.543 -1.278 0.00 0.00 +0.002 A ATOM 29 C LIG 1 4.827 -2.210 -2.495 0.00 0.00 +0.001 A ATOM 30 C LIG 1 5.397 -1.555 -3.587 0.00 0.00 +0.037 A ATOM 31 C LIG 1 5.825 -0.234 -3.462 0.00 0.00 +0.139 A ATOM 32 C LIG 1 5.684 0.433 -2.245 0.00 0.00 +0.037 A BRANCH 31 33 ATOM 33 O LIG 1 6.381 0.406 -4.527 0.00 0.00 -0.471 OA ATOM 34 C LIG 1 6.796 1.756 -4.330 0.00 0.00 +0.253 C ENDBRANCH 31 33 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 10 ENDMDL MODEL 3472 REMARK Name = DCSD004958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.750 -0.895 3.204 0.00 0.00 -0.143 N ATOM 2 H LIG 1 -1.629 -1.473 4.032 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.888 -1.253 2.451 0.00 0.00 +0.185 A ATOM 4 N LIG 1 -3.200 -0.580 1.307 0.00 0.00 -0.131 N ATOM 5 H LIG 1 -2.702 0.195 0.887 0.00 0.00 +0.000 HD ATOM 6 N LIG 1 -4.309 -1.031 0.696 0.00 0.00 -0.145 NA ATOM 7 C LIG 1 -4.708 -2.028 1.490 0.00 0.00 +0.132 A ATOM 8 C LIG 1 -3.861 -2.212 2.599 0.00 0.00 +0.132 A BRANCH 8 9 ATOM 9 C LIG 1 -3.957 -3.167 3.661 0.00 0.00 +0.346 C ATOM 10 O LIG 1 -3.157 -3.267 4.618 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -5.049 -3.994 3.527 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 -5.255 -4.994 4.531 0.00 0.00 +0.209 C ATOM 13 C LIG 1 -6.502 -5.783 4.192 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 3 BRANCH 1 14 ATOM 14 P LIG 1 -0.618 0.253 2.779 0.00 0.00 +0.340 P ATOM 15 O LIG 1 -1.137 1.504 2.084 0.00 0.00 -0.262 OA BRANCH 14 22 ATOM 16 C LIG 1 1.848 -2.470 1.108 0.00 0.00 -0.004 A ATOM 17 C LIG 1 2.918 -1.696 0.661 0.00 0.00 -0.022 A ATOM 18 C LIG 1 4.069 -2.343 -0.032 0.00 0.00 +0.031 C ATOM 19 C LIG 1 2.911 -0.315 0.861 0.00 0.00 -0.008 A ATOM 20 C LIG 1 1.834 0.291 1.508 0.00 0.00 -0.016 A ATOM 21 C LIG 1 1.844 1.769 1.711 0.00 0.00 +0.031 C ATOM 22 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.069 A ATOM 23 C LIG 1 0.771 -1.865 1.755 0.00 0.00 +0.006 A ENDBRANCH 14 22 BRANCH 14 24 ATOM 24 O LIG 1 0.062 0.705 4.202 0.00 0.00 -0.294 OA ATOM 25 C LIG 1 -0.736 1.354 5.178 0.00 0.00 +0.183 C ENDBRANCH 14 24 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 3473 REMARK Name = DCSD004959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.606 -2.427 2.644 0.00 0.00 +0.018 A ATOM 2 C LIG 1 0.455 -1.980 1.857 0.00 0.00 +0.115 A ATOM 3 C LIG 1 1.742 -2.469 2.080 0.00 0.00 +0.159 A ATOM 4 F LIG 1 2.775 -2.049 1.333 0.00 0.00 -0.203 F ATOM 5 C LIG 1 1.968 -3.405 3.089 0.00 0.00 +0.042 A ATOM 6 C LIG 1 0.906 -3.852 3.876 0.00 0.00 +0.056 A ATOM 7 CL LIG 1 1.225 -5.010 5.115 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 -0.381 -3.362 3.653 0.00 0.00 -0.009 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 0.229 -1.053 0.860 0.00 0.00 -0.177 N ATOM 10 N LIG 1 1.239 -0.583 0.061 0.00 0.00 -0.148 NA ATOM 11 C LIG 1 0.596 0.324 -0.805 0.00 0.00 +0.149 A ATOM 12 N LIG 1 -0.679 0.553 -0.734 0.00 0.00 -0.211 N ATOM 13 C LIG 1 1.406 1.042 -1.834 0.00 0.00 +0.074 C ATOM 14 C LIG 1 -1.047 -0.361 0.404 0.00 0.00 +0.356 A ATOM 15 O LIG 1 -2.155 -0.521 0.875 0.00 0.00 -0.244 OA BRANCH 12 16 ATOM 16 C LIG 1 -1.645 1.384 -1.427 0.00 0.00 +0.418 C ATOM 17 F LIG 1 -2.868 0.804 -1.399 0.00 0.00 -0.172 F ATOM 18 F LIG 1 -1.755 2.586 -0.814 0.00 0.00 -0.172 F ENDBRANCH 12 16 ENDBRANCH 2 9 BRANCH 8 19 ATOM 19 C LIG 1 -1.544 -3.816 4.475 0.00 0.00 +0.039 C BRANCH 19 20 ATOM 20 C LIG 1 -2.046 -5.202 4.067 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 -3.261 -5.719 4.843 0.00 0.00 +0.365 C ATOM 22 O LIG 1 -3.696 -4.982 5.771 0.00 0.00 -0.246 OA ATOM 23 O LIG 1 -3.685 -6.843 4.448 0.00 0.00 -0.246 OA ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 8 19 TORSDOF 5 ENDMDL MODEL 3474 REMARK Name = DCSD004960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.615 -2.411 2.641 0.00 0.00 +0.019 A ATOM 2 C LIG 1 0.455 -1.980 1.857 0.00 0.00 +0.126 A ATOM 3 C LIG 1 1.735 -2.486 2.084 0.00 0.00 +0.214 A ATOM 4 C LIG 1 1.944 -3.424 3.095 0.00 0.00 +0.055 A ATOM 5 C LIG 1 0.874 -3.856 3.879 0.00 0.00 +0.057 A ATOM 6 CL LIG 1 1.171 -5.017 5.120 0.00 0.00 -0.083 Cl ATOM 7 C LIG 1 -0.405 -3.349 3.652 0.00 0.00 -0.008 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 0.229 -1.053 0.860 0.00 0.00 -0.176 N ATOM 9 N LIG 1 1.238 -0.589 0.056 0.00 0.00 -0.148 NA ATOM 10 C LIG 1 0.596 0.321 -0.808 0.00 0.00 +0.149 A ATOM 11 N LIG 1 -0.679 0.556 -0.731 0.00 0.00 -0.211 N ATOM 12 C LIG 1 1.404 1.033 -1.842 0.00 0.00 +0.074 C ATOM 13 C LIG 1 -1.046 -0.355 0.409 0.00 0.00 +0.356 A ATOM 14 O LIG 1 -2.152 -0.509 0.885 0.00 0.00 -0.244 OA BRANCH 11 15 ATOM 15 C LIG 1 -1.643 1.390 -1.421 0.00 0.00 +0.418 C ATOM 16 F LIG 1 -2.869 0.816 -1.387 0.00 0.00 -0.172 F ATOM 17 F LIG 1 -1.745 2.594 -0.809 0.00 0.00 -0.172 F ENDBRANCH 11 15 ENDBRANCH 2 8 BRANCH 3 18 ATOM 18 O LIG 1 2.801 -2.084 1.334 0.00 0.00 -0.285 OA ATOM 19 H LIG 1 3.606 -2.537 1.629 0.00 0.00 +0.000 HD ENDBRANCH 3 18 BRANCH 7 20 ATOM 20 C LIG 1 -1.577 -3.785 4.471 0.00 0.00 +0.055 C BRANCH 20 21 ATOM 21 C LIG 1 -1.803 -2.918 5.719 0.00 0.00 +0.182 C ATOM 22 CL LIG 1 -2.739 -3.827 6.943 0.00 0.00 -0.103 Cl BRANCH 21 23 ATOM 23 C LIG 1 -2.591 -1.666 5.389 0.00 0.00 +0.332 C ATOM 24 O LIG 1 -3.812 -1.594 5.344 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 -1.723 -0.646 5.114 0.00 0.00 -0.448 OA BRANCH 25 26 ATOM 26 C LIG 1 -2.328 0.596 4.744 0.00 0.00 +0.209 C ATOM 27 C LIG 1 -1.239 1.613 4.473 0.00 0.00 +0.051 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 7 20 TORSDOF 8 ENDMDL MODEL 3475 REMARK Name = DCSD004961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.976 -0.520 3.830 0.00 0.00 -0.436 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.035 -0.177 2.809 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -2.063 -0.140 1.808 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -0.714 -0.255 2.142 0.00 0.00 +0.044 A ATOM 5 C LIG 1 -0.336 -0.407 3.476 0.00 0.00 +0.147 A ATOM 6 C LIG 1 -1.307 -0.444 4.477 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -2.656 -0.329 4.143 0.00 0.00 +0.003 A BRANCH 4 8 ATOM 8 C LIG 1 0.292 -0.213 1.068 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.691 -1.340 0.456 0.00 0.00 +0.179 C BRANCH 8 10 ATOM 10 C LIG 1 0.904 1.061 0.591 0.00 0.00 +0.344 C ATOM 11 O LIG 1 1.741 1.138 -0.298 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 0.394 2.105 1.300 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 0.902 3.398 0.954 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 8 10 BRANCH 9 14 ATOM 14 O LIG 1 0.221 -2.591 0.758 0.00 0.00 -0.468 OA ATOM 15 C LIG 1 1.173 -3.607 0.529 0.00 0.00 +0.253 C ENDBRANCH 9 14 ENDBRANCH 4 8 ENDBRANCH 1 5 BRANCH 1 16 ATOM 16 C LIG 1 1.667 0.645 4.114 0.00 0.00 +0.236 A ATOM 17 N LIG 1 1.046 1.550 4.899 0.00 0.00 -0.189 NA ATOM 18 C LIG 1 1.756 2.667 5.149 0.00 0.00 +0.204 A ATOM 19 N LIG 1 2.992 2.958 4.702 0.00 0.00 -0.189 NA ATOM 20 C LIG 1 3.553 2.009 3.924 0.00 0.00 +0.236 A ATOM 21 C LIG 1 2.932 0.822 3.593 0.00 0.00 +0.116 A BRANCH 20 22 ATOM 22 O LIG 1 4.812 2.260 3.444 0.00 0.00 -0.433 OA BRANCH 22 23 ATOM 23 C LIG 1 5.398 3.459 3.797 0.00 0.00 +0.186 A ATOM 24 C LIG 1 5.224 4.594 3.004 0.00 0.00 +0.230 A ATOM 25 C LIG 1 5.823 5.799 3.371 0.00 0.00 +0.045 A ATOM 26 C LIG 1 6.595 5.870 4.531 0.00 0.00 +0.004 A ATOM 27 C LIG 1 6.769 4.736 5.323 0.00 0.00 +0.003 A ATOM 28 C LIG 1 6.170 3.530 4.957 0.00 0.00 +0.041 A BRANCH 24 29 ATOM 29 O LIG 1 4.474 4.537 1.869 0.00 0.00 -0.283 OA ATOM 30 H LIG 1 4.454 5.405 1.436 0.00 0.00 +0.000 HD ENDBRANCH 24 29 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 1 16 TORSDOF 9 ENDMDL MODEL 3476 REMARK Name = DCSD004962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.769 -6.938 0.050 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -4.751 -6.624 -0.890 0.00 0.00 +0.145 A ATOM 3 C LIG 1 -5.199 -5.309 -1.019 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -4.665 -4.309 -0.207 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -3.684 -4.622 0.734 0.00 0.00 +0.123 A ATOM 6 C LIG 1 -3.236 -5.937 0.862 0.00 0.00 +0.023 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -6.234 -4.960 -2.007 0.00 0.00 +0.391 C ATOM 8 O LIG 1 -6.718 -5.892 -2.751 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -6.619 -3.735 -2.092 0.00 0.00 -0.240 OA ENDBRANCH 3 7 BRANCH 5 10 ATOM 10 S LIG 1 -3.008 -3.356 1.762 0.00 0.00 +0.063 S ATOM 11 O LIG 1 -2.488 -3.983 2.958 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -3.981 -2.287 1.843 0.00 0.00 -0.153 OA BRANCH 10 13 ATOM 13 N LIG 1 -1.697 -2.846 0.785 0.00 0.00 -0.153 NA ATOM 14 C LIG 1 -2.067 -2.064 -0.428 0.00 0.00 +0.113 C ATOM 15 C LIG 1 -0.810 -1.449 -1.041 0.00 0.00 +0.091 C ATOM 16 N LIG 1 0.176 -2.489 -1.367 0.00 0.00 -0.269 NA ATOM 17 C LIG 1 1.363 -1.898 -1.984 0.00 0.00 +0.090 C ATOM 18 C LIG 1 0.544 -3.246 -0.161 0.00 0.00 +0.091 C ATOM 19 C LIG 1 -0.687 -3.896 0.469 0.00 0.00 +0.113 C ENDBRANCH 10 13 ENDBRANCH 5 10 BRANCH 2 20 ATOM 20 O LIG 1 -5.260 -7.616 -1.674 0.00 0.00 -0.475 OA BRANCH 20 21 ATOM 21 C LIG 1 -4.341 -8.316 -2.511 0.00 0.00 +0.205 C ATOM 22 C LIG 1 -5.070 -8.800 -3.747 0.00 0.00 +0.051 C ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 5 ENDMDL MODEL 3477 REMARK Name = DCSD004963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.139 -2.933 5.633 0.00 0.00 +0.173 A ATOM 2 C LIG 1 1.859 -2.428 6.903 0.00 0.00 +0.172 A ATOM 3 C LIG 1 1.361 -3.273 7.895 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.144 -4.622 7.618 0.00 0.00 -0.018 A ATOM 5 C LIG 1 1.424 -5.128 6.348 0.00 0.00 -0.001 A ATOM 6 C LIG 1 1.922 -4.283 5.356 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 2.068 -1.112 7.186 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 1.756 -0.676 8.508 0.00 0.00 +0.253 C ENDBRANCH 2 7 BRANCH 1 9 ATOM 9 O LIG 1 2.628 -2.114 4.650 0.00 0.00 -0.468 OA BRANCH 9 10 ATOM 10 C LIG 1 1.844 -1.992 3.469 0.00 0.00 +0.232 C BRANCH 10 14 ATOM 11 C LIG 1 2.546 1.838 1.688 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.337 0.746 1.329 0.00 0.00 -0.000 A ATOM 13 C LIG 1 3.108 -0.502 1.909 0.00 0.00 -0.001 A ATOM 14 C LIG 1 2.088 -0.658 2.849 0.00 0.00 +0.021 A ATOM 15 C LIG 1 1.298 0.434 3.208 0.00 0.00 -0.001 A ATOM 16 C LIG 1 1.527 1.682 2.628 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 4 17 ATOM 17 C LIG 1 0.610 -5.525 8.678 0.00 0.00 +0.036 C BRANCH 17 18 ATOM 18 C LIG 1 -0.923 -5.578 8.678 0.00 0.00 +0.093 C BRANCH 18 19 ATOM 19 C LIG 1 -1.481 -6.475 9.765 0.00 0.00 +0.261 C ATOM 20 O LIG 1 -0.787 -7.097 10.565 0.00 0.00 -0.272 OA ATOM 21 N LIG 1 -2.859 -6.514 9.755 0.00 0.00 -0.088 N ATOM 22 H LIG 1 -3.370 -7.076 10.428 0.00 0.00 +0.000 HD ATOM 23 H LIG 1 -3.370 -5.975 9.063 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 7 ENDMDL MODEL 3478 REMARK Name = DCSD004964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.031 0.488 0.965 0.00 0.00 +0.242 C ATOM 2 C LIG 1 -0.225 -0.932 0.475 0.00 0.00 +0.239 C ATOM 3 C LIG 1 0.680 -2.001 1.073 0.00 0.00 +0.054 C ATOM 4 C LIG 1 -0.120 -0.766 -1.044 0.00 0.00 +0.332 C ATOM 5 O LIG 1 -0.584 0.566 -1.334 0.00 0.00 -0.313 OA ATOM 6 C LIG 1 -0.689 1.310 -0.105 0.00 0.00 +0.206 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.418 0.796 0.975 0.00 0.00 -0.443 OA BRANCH 7 8 ATOM 8 C LIG 1 2.056 0.645 2.168 0.00 0.00 +0.341 C ATOM 9 O LIG 1 1.544 0.274 3.213 0.00 0.00 -0.245 OA BRANCH 8 13 ATOM 10 C LIG 1 6.194 1.661 1.815 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.357 1.746 0.702 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.007 1.414 0.818 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.493 0.998 2.046 0.00 0.00 +0.076 A ATOM 14 C LIG 1 4.330 0.913 3.159 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.680 1.244 3.044 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 16 ATOM 16 O LIG 1 -1.581 -1.263 0.802 0.00 0.00 -0.443 OA BRANCH 16 17 ATOM 17 C LIG 1 -1.892 -1.225 2.122 0.00 0.00 +0.341 C ATOM 18 O LIG 1 -1.135 -0.940 3.037 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.317 -1.587 2.326 0.00 0.00 +0.076 A ATOM 20 C LIG 1 -4.258 -1.300 1.338 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -5.598 -1.641 1.530 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.995 -2.268 2.711 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.054 -2.554 3.699 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.715 -2.214 3.507 0.00 0.00 +0.006 A ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 4 25 ATOM 25 O LIG 1 1.224 -0.915 -1.484 0.00 0.00 -0.418 OA BRANCH 25 26 ATOM 26 C LIG 1 1.397 -1.121 -2.819 0.00 0.00 +0.343 C ATOM 27 O LIG 1 0.510 -1.186 -3.656 0.00 0.00 -0.245 OA BRANCH 26 28 ATOM 28 C LIG 1 2.838 -1.261 -3.147 0.00 0.00 +0.076 A ATOM 29 C LIG 1 3.796 -1.175 -2.136 0.00 0.00 +0.006 A ATOM 30 C LIG 1 5.149 -1.307 -2.445 0.00 0.00 +0.000 A ATOM 31 C LIG 1 5.546 -1.526 -3.764 0.00 0.00 +0.000 A ATOM 32 C LIG 1 4.589 -1.612 -4.775 0.00 0.00 +0.000 A ATOM 33 C LIG 1 3.235 -1.480 -4.466 0.00 0.00 +0.006 A ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 4 25 BRANCH 6 34 ATOM 34 C LIG 1 -0.156 2.715 -0.323 0.00 0.00 +0.242 C BRANCH 34 35 ATOM 35 O LIG 1 -0.277 3.444 0.888 0.00 0.00 -0.443 OA BRANCH 35 36 ATOM 36 C LIG 1 0.161 4.735 0.859 0.00 0.00 +0.341 C ATOM 37 O LIG 1 0.641 5.306 -0.107 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 C LIG 1 -0.018 5.384 2.183 0.00 0.00 +0.076 A ATOM 39 C LIG 1 0.039 4.620 3.348 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -0.129 5.230 4.591 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -0.356 6.604 4.668 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -0.414 7.368 3.503 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -0.245 6.758 2.260 0.00 0.00 +0.006 A ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 13 ENDMDL MODEL 3479 REMARK Name = DCSD004966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.102 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.210 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.226 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.071 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.008 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.859 -0.264 3.612 0.00 0.00 +0.090 A ATOM 8 N LIG 1 2.663 0.311 4.817 0.00 0.00 -0.217 NA ATOM 9 C LIG 1 3.789 0.644 5.477 0.00 0.00 +0.224 A ATOM 10 CL LIG 1 3.587 1.375 7.008 0.00 0.00 -0.041 Cl ATOM 11 N LIG 1 5.056 0.463 5.058 0.00 0.00 -0.215 NA ATOM 12 C LIG 1 5.178 -0.116 3.846 0.00 0.00 +0.103 A ATOM 13 C LIG 1 4.105 -0.504 3.070 0.00 0.00 +0.040 A ENDBRANCH 5 7 BRANCH 4 14 ATOM 14 O LIG 1 0.947 -2.091 4.646 0.00 0.00 -0.456 OA ATOM 15 C LIG 1 -0.045 -2.997 5.112 0.00 0.00 +0.254 C ENDBRANCH 4 14 TORSDOF 2 ENDMDL MODEL 3480 REMARK Name = DCSD004967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.913 -3.878 2.579 0.00 0.00 +0.100 A ATOM 2 N LIG 1 -3.337 -3.190 3.584 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 -3.678 -1.889 3.684 0.00 0.00 +0.105 A ATOM 4 C LIG 1 -4.562 -1.298 2.808 0.00 0.00 +0.118 A ATOM 5 N LIG 1 -5.139 -1.987 1.803 0.00 0.00 -0.239 NA ATOM 6 C LIG 1 -4.798 -3.287 1.704 0.00 0.00 +0.118 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.060 -1.098 4.783 0.00 0.00 +0.077 C ATOM 8 C LIG 1 -1.540 -1.009 4.574 0.00 0.00 +0.281 C ATOM 9 O LIG 1 -1.105 -0.749 3.451 0.00 0.00 -0.265 OA ATOM 10 N LIG 1 -0.700 -1.181 5.654 0.00 0.00 -0.206 NA ATOM 11 C LIG 1 -1.176 -1.577 6.786 0.00 0.00 +0.102 C ATOM 12 C LIG 1 -2.574 -1.886 7.100 0.00 0.00 +0.021 C ATOM 13 C LIG 1 -3.450 -1.644 6.126 0.00 0.00 +0.008 C ENDBRANCH 3 7 BRANCH 1 18 ATOM 14 C LIG 1 -4.171 -7.607 2.475 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.838 -7.964 2.274 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -1.859 -6.976 2.173 0.00 0.00 +0.071 A ATOM 17 C LIG 1 -2.213 -5.631 2.274 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -3.546 -5.274 2.475 0.00 0.00 +0.019 A ATOM 19 C LIG 1 -4.525 -6.262 2.575 0.00 0.00 +0.002 A BRANCH 16 20 ATOM 20 C LIG 1 -0.433 -7.359 1.959 0.00 0.00 +0.419 C ATOM 21 F LIG 1 0.384 -6.927 2.963 0.00 0.00 -0.166 F ATOM 22 F LIG 1 0.101 -6.853 0.808 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -0.234 -8.708 1.880 0.00 0.00 -0.166 F ENDBRANCH 16 20 ENDBRANCH 1 18 TORSDOF 3 ENDMDL MODEL 3481 REMARK Name = DCSD004969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.004 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.071 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.355 0.110 2.654 0.00 0.00 +0.085 A ATOM 8 N LIG 1 -1.058 -0.736 3.435 0.00 0.00 -0.217 NA ATOM 9 C LIG 1 -2.099 -0.180 4.083 0.00 0.00 +0.224 A ATOM 10 CL LIG 1 -3.016 -1.217 5.084 0.00 0.00 -0.041 Cl ATOM 11 N LIG 1 -2.493 1.107 4.027 0.00 0.00 -0.215 NA ATOM 12 C LIG 1 -1.746 1.897 3.228 0.00 0.00 +0.103 A ATOM 13 C LIG 1 -0.656 1.450 2.510 0.00 0.00 +0.040 A ENDBRANCH 5 7 BRANCH 3 14 ATOM 14 C LIG 1 3.986 -2.288 2.772 0.00 0.00 +0.419 C ATOM 15 F LIG 1 3.558 -3.323 3.551 0.00 0.00 -0.166 F ATOM 16 F LIG 1 4.624 -1.430 3.622 0.00 0.00 -0.166 F ATOM 17 F LIG 1 4.973 -2.807 1.983 0.00 0.00 -0.166 F ENDBRANCH 3 14 TORSDOF 2 ENDMDL MODEL 3482 REMARK Name = DCSD004970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.331 2.957 -0.251 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -0.375 1.740 -0.230 0.00 0.00 -0.008 A ATOM 3 C LIG 1 -1.865 1.801 -0.451 0.00 0.00 +0.029 C ATOM 4 C LIG 1 -2.546 0.549 0.064 0.00 0.00 +0.027 C ATOM 5 C LIG 1 -1.831 -0.673 -0.481 0.00 0.00 +0.102 C ATOM 6 N LIG 1 -0.420 -0.734 -0.054 0.00 0.00 -0.225 N ATOM 7 C LIG 1 0.157 -1.978 0.286 0.00 0.00 +0.408 C ATOM 8 O LIG 1 1.312 -2.168 0.655 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 0.311 0.516 -0.048 0.00 0.00 +0.059 A ATOM 10 C LIG 1 1.708 0.573 0.106 0.00 0.00 +0.090 A ATOM 11 C LIG 1 2.397 1.792 0.096 0.00 0.00 +0.291 A ATOM 12 C LIG 1 1.710 2.984 -0.081 0.00 0.00 +0.075 A ENDROOT BRANCH 11 13 ATOM 13 N LIG 1 3.809 1.808 0.248 0.00 0.00 +0.081 N ATOM 14 O LIG 1 4.415 0.721 0.406 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 4.410 2.908 0.219 0.00 0.00 -0.576 OA ENDBRANCH 11 13 BRANCH 7 16 ATOM 16 O LIG 1 -0.740 -3.013 0.171 0.00 0.00 -0.442 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.254 -4.319 0.505 0.00 0.00 +0.138 C ATOM 18 C LIG 1 0.903 -4.661 -0.432 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -1.407 -5.301 0.315 0.00 0.00 +0.044 C ATOM 20 C LIG 1 0.209 -4.308 1.961 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 7 16 TORSDOF 3 ENDMDL MODEL 3483 REMARK Name = DCSD004971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.429 1.949 -4.155 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -2.983 2.113 -2.848 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -3.509 3.133 -2.062 0.00 0.00 +0.052 A ATOM 4 C LIG 1 -4.471 3.955 -2.626 0.00 0.00 +0.171 A ATOM 5 N LIG 1 -4.930 3.827 -3.891 0.00 0.00 -0.226 NA ATOM 6 C LIG 1 -4.396 2.824 -4.625 0.00 0.00 +0.102 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.003 1.250 -2.323 0.00 0.00 -0.307 N ATOM 8 C LIG 1 -1.377 0.141 -3.054 0.00 0.00 +0.091 C ATOM 9 C LIG 1 -0.643 -0.660 -1.984 0.00 0.00 +0.023 C ATOM 10 C LIG 1 -0.238 0.406 -0.987 0.00 0.00 +0.023 C ATOM 11 C LIG 1 -1.455 1.324 -0.963 0.00 0.00 +0.091 C ENDBRANCH 2 7 BRANCH 4 12 ATOM 12 N LIG 1 -4.998 4.990 -1.813 0.00 0.00 -0.107 N ATOM 13 H LIG 1 -5.725 5.566 -2.179 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -4.697 5.058 -0.866 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 3484 REMARK Name = DCSD004972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.622 -2.811 4.337 0.00 0.00 +0.078 A ATOM 2 C LIG 1 -2.544 -2.200 3.729 0.00 0.00 +0.229 A ATOM 3 N LIG 1 -1.277 -2.292 4.182 0.00 0.00 -0.176 NA ATOM 4 C LIG 1 -1.123 -3.037 5.293 0.00 0.00 +0.259 A ATOM 5 N LIG 1 -2.089 -3.681 5.976 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.332 -3.546 5.468 0.00 0.00 +0.107 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.191 -3.156 5.797 0.00 0.00 -0.086 N ATOM 8 H LIG 1 0.930 -2.656 5.348 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.342 -3.660 6.646 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 O LIG 1 -2.750 -1.451 2.599 0.00 0.00 -0.457 OA BRANCH 10 11 ATOM 11 C LIG 1 -1.607 -0.844 2.015 0.00 0.00 +0.239 C BRANCH 11 12 ATOM 12 C LIG 1 -2.032 -0.079 0.780 0.00 0.00 +0.191 C ATOM 13 O LIG 1 -2.530 -0.973 -0.219 0.00 0.00 -0.330 OA ATOM 14 C LIG 1 -2.288 -0.298 -1.464 0.00 0.00 +0.188 C ATOM 15 O LIG 1 -1.410 0.819 -1.246 0.00 0.00 -0.332 OA ATOM 16 C LIG 1 -1.629 -1.276 -2.428 0.00 0.00 +0.061 C ATOM 17 C LIG 1 -3.608 0.223 -2.020 0.00 0.00 +0.061 C ATOM 18 C LIG 1 -0.898 0.623 0.073 0.00 0.00 +0.178 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 4 ENDMDL MODEL 3485 REMARK Name = DCSD004973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.355 0.110 2.654 0.00 0.00 +0.100 A ATOM 2 N LIG 1 -1.135 -0.740 3.351 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 -2.178 -0.188 4.003 0.00 0.00 +0.100 A ATOM 4 C LIG 1 -2.432 1.165 3.959 0.00 0.00 +0.118 A ATOM 5 N LIG 1 -1.652 2.015 3.261 0.00 0.00 -0.239 NA ATOM 6 C LIG 1 -0.610 1.464 2.609 0.00 0.00 +0.118 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 3.145 -0.658 1.583 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.921 -1.630 0.608 0.00 0.00 +0.004 A ATOM 9 C LIG 1 1.619 -2.029 0.306 0.00 0.00 +0.071 A ATOM 10 C LIG 1 0.540 -1.456 0.980 0.00 0.00 +0.005 A ATOM 11 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.019 A ATOM 12 C LIG 1 2.066 -0.085 2.256 0.00 0.00 +0.002 A BRANCH 9 13 ATOM 13 C LIG 1 1.381 -3.069 -0.737 0.00 0.00 +0.419 C ATOM 14 F LIG 1 0.615 -2.611 -1.769 0.00 0.00 -0.166 F ATOM 15 F LIG 1 0.737 -4.178 -0.266 0.00 0.00 -0.166 F ATOM 16 F LIG 1 2.527 -3.540 -1.311 0.00 0.00 -0.166 F ENDBRANCH 9 13 ENDBRANCH 1 11 BRANCH 3 17 ATOM 17 C LIG 1 -3.010 -1.099 4.747 0.00 0.00 +0.019 A ATOM 18 C LIG 1 -3.664 -2.141 4.090 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -4.469 -3.023 4.811 0.00 0.00 +0.071 A ATOM 20 C LIG 1 -4.620 -2.863 6.188 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -3.966 -1.820 6.845 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.161 -0.938 6.124 0.00 0.00 +0.002 A BRANCH 19 23 ATOM 23 C LIG 1 -5.169 -4.138 4.109 0.00 0.00 +0.419 C ATOM 24 F LIG 1 -4.305 -4.991 3.486 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -6.032 -3.716 3.139 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -5.921 -4.920 4.939 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 3 17 TORSDOF 4 ENDMDL MODEL 3486 REMARK Name = DCSD004974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.355 0.110 2.654 0.00 0.00 +0.162 A ATOM 2 N LIG 1 -0.614 -0.363 3.888 0.00 0.00 -0.226 NA ATOM 3 C LIG 1 -1.663 0.213 4.510 0.00 0.00 +0.089 A ATOM 4 C LIG 1 -2.431 1.214 3.950 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -2.063 1.610 2.681 0.00 0.00 +0.102 A ATOM 6 N LIG 1 -1.026 1.078 2.001 0.00 0.00 -0.225 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.986 -0.281 5.880 0.00 0.00 +0.076 C ATOM 8 C LIG 1 -2.417 -1.754 5.814 0.00 0.00 +0.281 C ATOM 9 O LIG 1 -3.451 -2.049 5.213 0.00 0.00 -0.265 OA ATOM 10 N LIG 1 -1.616 -2.717 6.393 0.00 0.00 -0.206 NA ATOM 11 C LIG 1 -0.611 -2.367 7.121 0.00 0.00 +0.102 C ATOM 12 C LIG 1 -0.175 -1.003 7.434 0.00 0.00 +0.021 C ATOM 13 C LIG 1 -0.848 -0.029 6.823 0.00 0.00 +0.008 C ENDBRANCH 3 7 BRANCH 1 18 ATOM 14 C LIG 1 2.571 -0.303 0.362 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.004 A ATOM 16 C LIG 1 2.192 -2.385 1.527 0.00 0.00 +0.071 A ATOM 17 C LIG 1 1.113 -1.812 2.201 0.00 0.00 +0.007 A ATOM 18 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 19 C LIG 1 1.493 0.271 1.036 0.00 0.00 +0.003 A BRANCH 16 20 ATOM 20 C LIG 1 2.566 -3.805 1.789 0.00 0.00 +0.419 C ATOM 21 F LIG 1 1.557 -4.676 1.498 0.00 0.00 -0.166 F ATOM 22 F LIG 1 2.900 -4.051 3.091 0.00 0.00 -0.166 F ATOM 23 F LIG 1 3.640 -4.231 1.060 0.00 0.00 -0.166 F ENDBRANCH 16 20 ENDBRANCH 1 18 TORSDOF 3 ENDMDL MODEL 3487 REMARK Name = DCSD004975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.004 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.071 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.355 0.110 2.654 0.00 0.00 +0.163 A ATOM 8 N LIG 1 -0.683 -0.437 3.840 0.00 0.00 -0.215 NA ATOM 9 C LIG 1 -1.732 0.140 4.463 0.00 0.00 +0.141 A ATOM 10 CL LIG 1 -2.151 -0.558 5.972 0.00 0.00 -0.061 Cl ATOM 11 C LIG 1 -2.434 1.211 3.949 0.00 0.00 +0.051 A ATOM 12 C LIG 1 -1.998 1.679 2.726 0.00 0.00 +0.103 A ATOM 13 N LIG 1 -0.959 1.151 2.048 0.00 0.00 -0.225 NA ENDBRANCH 5 7 BRANCH 3 14 ATOM 14 C LIG 1 3.986 -2.288 2.772 0.00 0.00 +0.419 C ATOM 15 F LIG 1 3.558 -3.323 3.551 0.00 0.00 -0.166 F ATOM 16 F LIG 1 4.624 -1.430 3.622 0.00 0.00 -0.166 F ATOM 17 F LIG 1 4.973 -2.807 1.983 0.00 0.00 -0.166 F ENDBRANCH 3 14 TORSDOF 2 ENDMDL MODEL 3488 REMARK Name = DCSD004976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.064 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.226 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.205 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.119 A ATOM 5 BR LIG 1 1.070 -2.286 5.124 0.00 0.00 -0.028 Br ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.033 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.086 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 2.334 0.886 1.052 0.00 0.00 +0.388 C ATOM 9 O LIG 1 2.063 1.383 -0.105 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 3.402 1.193 1.703 0.00 0.00 -0.240 OA ENDBRANCH 7 8 BRANCH 2 11 ATOM 11 O LIG 1 -1.784 -1.683 0.931 0.00 0.00 -0.456 OA ATOM 12 C LIG 1 -2.630 -2.612 1.598 0.00 0.00 +0.254 C ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3489 REMARK Name = DCSD004977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.590 -1.837 -0.518 0.00 0.00 +0.082 A ATOM 2 N LIG 1 1.644 -0.565 -0.063 0.00 0.00 -0.239 NA ATOM 3 C LIG 1 0.458 0.073 0.051 0.00 0.00 +0.150 A ATOM 4 C LIG 1 0.521 1.479 0.476 0.00 0.00 +0.197 C ATOM 5 O LIG 1 1.593 2.015 0.727 0.00 0.00 -0.289 OA ATOM 6 C LIG 1 -0.794 2.214 0.507 0.00 0.00 +0.118 C ATOM 7 C LIG 1 -1.909 1.230 0.819 0.00 0.00 +0.214 C ATOM 8 O LIG 1 -1.963 0.166 -0.138 0.00 0.00 -0.473 OA ATOM 9 C LIG 1 -0.772 -0.492 -0.254 0.00 0.00 +0.159 A ATOM 10 C LIG 1 -0.783 -1.795 -0.738 0.00 0.00 +0.040 A ATOM 11 C LIG 1 0.416 -2.488 -0.870 0.00 0.00 +0.022 A ENDROOT BRANCH 1 16 ATOM 12 C LIG 1 4.346 -4.309 -0.016 0.00 0.00 +0.000 A ATOM 13 C LIG 1 5.337 -3.779 -0.843 0.00 0.00 +0.004 A ATOM 14 C LIG 1 5.093 -2.610 -1.563 0.00 0.00 +0.071 A ATOM 15 C LIG 1 3.858 -1.970 -1.456 0.00 0.00 +0.005 A ATOM 16 C LIG 1 2.868 -2.499 -0.629 0.00 0.00 +0.018 A ATOM 17 C LIG 1 3.112 -3.669 0.091 0.00 0.00 +0.002 A BRANCH 14 18 ATOM 18 C LIG 1 6.153 -2.044 -2.447 0.00 0.00 +0.419 C ATOM 19 F LIG 1 6.521 -0.781 -2.084 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.781 -1.955 -3.758 0.00 0.00 -0.166 F ATOM 21 F LIG 1 7.307 -2.774 -2.453 0.00 0.00 -0.166 F ENDBRANCH 14 18 ENDBRANCH 1 16 TORSDOF 2 ENDMDL MODEL 3490 REMARK Name = DCSD004978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.744 -2.304 6.313 0.00 0.00 +0.027 A ATOM 2 C LIG 1 -2.610 -0.931 6.490 0.00 0.00 +0.083 A ATOM 3 C LIG 1 -1.571 -0.253 5.862 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -0.700 -0.988 5.074 0.00 0.00 +0.075 A ATOM 5 N LIG 1 -0.798 -2.322 4.878 0.00 0.00 -0.247 NA ATOM 6 C LIG 1 -1.821 -2.946 5.504 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -3.563 -0.200 7.339 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -4.516 -0.854 7.908 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 -3.414 1.072 7.486 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 C LIG 1 0.433 -0.289 4.380 0.00 0.00 +0.119 C BRANCH 10 11 ATOM 11 N LIG 1 -0.024 0.475 3.214 0.00 0.00 -0.268 NA ATOM 12 C LIG 1 -0.579 -0.416 2.194 0.00 0.00 +0.072 C ATOM 13 C LIG 1 -0.561 0.449 0.942 0.00 0.00 +0.019 C ATOM 14 C LIG 1 0.544 1.473 1.180 0.00 0.00 +0.019 C ATOM 15 C LIG 1 1.100 1.146 2.558 0.00 0.00 +0.072 C ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 3 ENDMDL MODEL 3491 REMARK Name = DCSD004979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.628 -2.114 4.650 0.00 0.00 -0.455 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.675 -2.292 6.008 0.00 0.00 +0.225 A ATOM 3 N LIG 1 1.888 -1.490 6.759 0.00 0.00 -0.210 NA ATOM 4 C LIG 1 1.944 -1.676 8.096 0.00 0.00 +0.109 A ATOM 5 C LIG 1 2.746 -2.622 8.715 0.00 0.00 +0.054 A ATOM 6 BR LIG 1 2.757 -2.810 10.589 0.00 0.00 -0.047 Br ATOM 7 C LIG 1 3.541 -3.429 7.909 0.00 0.00 +0.013 A ATOM 8 C LIG 1 3.511 -3.267 6.528 0.00 0.00 +0.058 A ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.234 C BRANCH 9 13 ATOM 10 C LIG 1 1.883 -1.037 -0.113 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.957 -1.847 0.546 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.915 -1.867 1.940 0.00 0.00 -0.001 A ATOM 13 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 14 C LIG 1 2.726 -0.269 2.018 0.00 0.00 -0.001 A ATOM 15 C LIG 1 2.767 -0.248 0.623 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 3492 REMARK Name = DCSD004980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.062 -0.801 2.412 0.00 0.00 +0.204 A ATOM 2 N LIG 1 5.426 -0.161 1.412 0.00 0.00 -0.186 NA ATOM 3 C LIG 1 4.430 0.659 1.804 0.00 0.00 +0.282 A ATOM 4 C LIG 1 4.067 0.850 3.122 0.00 0.00 +0.098 A ATOM 5 C LIG 1 4.797 0.136 4.051 0.00 0.00 +0.282 A ATOM 6 N LIG 1 5.805 -0.701 3.730 0.00 0.00 -0.186 NA ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.762 1.326 0.811 0.00 0.00 -0.265 OA ATOM 8 H LIG 1 4.133 1.087 -0.050 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 O LIG 1 4.510 0.261 5.385 0.00 0.00 -0.265 OA ATOM 10 H LIG 1 5.106 -0.300 5.902 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 4 11 ATOM 11 C LIG 1 2.962 1.763 3.516 0.00 0.00 +0.062 C BRANCH 11 12 ATOM 12 C LIG 1 1.697 1.034 3.898 0.00 0.00 -0.021 C ATOM 13 C LIG 1 0.534 1.151 3.246 0.00 0.00 -0.005 C ENDBRANCH 11 12 ENDBRANCH 4 11 TORSDOF 4 ENDMDL MODEL 3493 REMARK Name = DCSD004981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.772 -2.016 -0.812 0.00 0.00 +0.134 C ATOM 2 N LIG 1 0.967 -3.281 -0.114 0.00 0.00 -0.273 N ATOM 3 C LIG 1 2.301 -3.821 -0.362 0.00 0.00 +0.094 C ATOM 4 C LIG 1 3.066 -2.676 -1.007 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -0.044 -3.892 0.609 0.00 0.00 +0.246 C ATOM 6 O LIG 1 -1.157 -3.396 0.792 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 1.975 -1.900 -1.740 0.00 0.00 +0.029 C ENDROOT BRANCH 1 10 ATOM 8 C LIG 1 1.276 0.219 1.889 0.00 0.00 +0.102 C ATOM 9 N LIG 1 1.460 -0.926 1.317 0.00 0.00 -0.228 NA ATOM 10 C LIG 1 0.775 -0.829 0.133 0.00 0.00 +0.157 C ATOM 11 N LIG 1 0.155 0.282 -0.125 0.00 0.00 -0.226 NA ATOM 12 C LIG 1 0.427 1.131 1.051 0.00 0.00 +0.119 C BRANCH 8 14 ATOM 13 C LIG 1 1.524 1.893 3.677 0.00 0.00 +0.002 A ATOM 14 C LIG 1 1.802 0.621 3.177 0.00 0.00 +0.019 A ATOM 15 C LIG 1 2.586 -0.264 3.917 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.093 0.123 5.157 0.00 0.00 +0.007 A ATOM 17 C LIG 1 2.815 1.395 5.658 0.00 0.00 +0.035 A ATOM 18 BR LIG 1 3.501 1.919 7.339 0.00 0.00 -0.049 Br ATOM 19 C LIG 1 2.031 2.280 4.918 0.00 0.00 +0.007 A ENDBRANCH 8 14 ENDBRANCH 1 10 BRANCH 5 20 ATOM 20 C LIG 1 0.297 -5.239 1.193 0.00 0.00 +0.175 C BRANCH 20 21 ATOM 21 N LIG 1 0.268 -4.972 2.604 0.00 0.00 -0.161 N ATOM 22 H LIG 1 -0.626 -4.722 3.026 0.00 0.00 +0.000 HD ATOM 23 C LIG 1 1.379 -5.033 3.426 0.00 0.00 +0.422 C ATOM 24 O LIG 1 2.516 -5.319 3.065 0.00 0.00 -0.225 OA BRANCH 23 25 ATOM 25 O LIG 1 1.027 -4.728 4.710 0.00 0.00 -0.429 OA ATOM 26 C LIG 1 2.088 -4.753 5.671 0.00 0.00 +0.257 C ENDBRANCH 23 25 ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 C LIG 1 -0.704 -6.316 0.760 0.00 0.00 +0.029 C ATOM 28 C LIG 1 -0.352 -7.671 1.386 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -0.741 -6.461 -0.765 0.00 0.00 +0.002 C ENDBRANCH 20 27 ENDBRANCH 5 20 TORSDOF 6 ENDMDL MODEL 3494 REMARK Name = DCSD004982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.045 -0.658 0.243 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -2.920 -1.743 0.340 0.00 0.00 +0.022 A ATOM 3 C LIG 1 -2.360 -2.998 0.260 0.00 0.00 +0.122 A ATOM 4 N LIG 1 -2.939 -4.237 0.320 0.00 0.00 -0.171 N ATOM 5 H LIG 1 -3.925 -4.431 0.439 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.930 -5.178 0.189 0.00 0.00 +0.441 A ATOM 7 O LIG 1 -0.679 -4.552 0.042 0.00 0.00 -0.406 OA ATOM 8 O LIG 1 -2.067 -6.395 0.195 0.00 0.00 -0.221 OA ATOM 9 C LIG 1 -1.007 -3.206 0.094 0.00 0.00 +0.168 A ATOM 10 C LIG 1 -0.126 -2.151 -0.004 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -0.660 -0.861 0.072 0.00 0.00 +0.003 A ENDROOT TORSDOF 0 ENDMDL MODEL 3495 REMARK Name = DCSD004983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.195 -1.140 -2.360 0.00 0.00 +0.023 A ATOM 2 C LIG 1 1.359 -2.086 -2.970 0.00 0.00 +0.120 A ATOM 3 N LIG 1 1.573 -2.946 -4.019 0.00 0.00 -0.198 NA ATOM 4 C LIG 1 0.426 -3.580 -4.130 0.00 0.00 +0.294 A ATOM 5 CL LIG 1 0.176 -4.792 -5.329 0.00 0.00 -0.022 Cl ATOM 6 O LIG 1 -0.538 -3.213 -3.241 0.00 0.00 -0.426 OA ATOM 7 C LIG 1 0.067 -2.247 -2.491 0.00 0.00 +0.166 A ATOM 8 C LIG 1 -0.479 -1.532 -1.432 0.00 0.00 +0.051 A ATOM 9 C LIG 1 0.368 -0.592 -0.834 0.00 0.00 +0.061 A ATOM 10 CL LIG 1 -0.217 0.346 0.489 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 1.679 -0.399 -1.287 0.00 0.00 +0.013 A ENDROOT TORSDOF 0 ENDMDL MODEL 3496 REMARK Name = DCSD004984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.195 -1.140 -2.360 0.00 0.00 +0.035 A ATOM 2 C LIG 1 1.679 -0.399 -1.287 0.00 0.00 +0.070 A ATOM 3 CL LIG 1 2.735 0.760 -0.551 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 0.368 -0.592 -0.834 0.00 0.00 +0.071 A ATOM 5 CL LIG 1 -0.282 0.317 0.490 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 -0.479 -1.532 -1.432 0.00 0.00 +0.051 A ATOM 7 C LIG 1 0.067 -2.247 -2.491 0.00 0.00 +0.167 A ATOM 8 O LIG 1 -0.538 -3.213 -3.241 0.00 0.00 -0.426 OA ATOM 9 C LIG 1 0.426 -3.580 -4.130 0.00 0.00 +0.294 A ATOM 10 CL LIG 1 0.176 -4.792 -5.329 0.00 0.00 -0.022 Cl ATOM 11 N LIG 1 1.573 -2.946 -4.019 0.00 0.00 -0.198 NA ATOM 12 C LIG 1 1.359 -2.086 -2.970 0.00 0.00 +0.121 A ENDROOT TORSDOF 0 ENDMDL MODEL 3497 REMARK Name = DCSD004985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.920 -1.743 0.340 0.00 0.00 +0.023 A ATOM 2 C LIG 1 -2.360 -2.998 0.260 0.00 0.00 +0.122 A ATOM 3 N LIG 1 -2.939 -4.237 0.320 0.00 0.00 -0.171 N ATOM 4 H LIG 1 -3.925 -4.431 0.439 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -1.930 -5.178 0.189 0.00 0.00 +0.441 A ATOM 6 O LIG 1 -0.679 -4.552 0.042 0.00 0.00 -0.406 OA ATOM 7 O LIG 1 -2.068 -6.395 0.195 0.00 0.00 -0.221 OA ATOM 8 C LIG 1 -1.007 -3.206 0.094 0.00 0.00 +0.169 A ATOM 9 C LIG 1 -0.126 -2.151 -0.004 0.00 0.00 +0.051 A ATOM 10 C LIG 1 -0.660 -0.861 0.072 0.00 0.00 +0.061 A ATOM 11 CL LIG 1 0.389 0.502 -0.043 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 -2.045 -0.658 0.243 0.00 0.00 +0.013 A ENDROOT TORSDOF 0 ENDMDL MODEL 3498 REMARK Name = DCSD004986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.905 -0.328 -0.167 0.00 0.00 -0.196 N ATOM 2 H LIG 1 1.172 -1.273 0.092 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.118 -0.161 -1.081 0.00 0.00 +0.260 C ATOM 4 O LIG 1 -0.557 0.906 -1.495 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.708 -1.445 -1.579 0.00 0.00 +0.157 C ATOM 6 N LIG 1 -2.103 -1.180 -1.899 0.00 0.00 -0.239 N ATOM 7 C LIG 1 -2.325 -1.163 -3.341 0.00 0.00 +0.097 C ATOM 8 C LIG 1 -0.931 -1.152 -3.948 0.00 0.00 +0.024 C ATOM 9 C LIG 1 -3.104 -1.115 -0.942 0.00 0.00 +0.405 C ATOM 10 O LIG 1 -2.904 -1.130 0.271 0.00 0.00 -0.226 OA ATOM 11 C LIG 1 -0.087 -1.879 -2.902 0.00 0.00 +0.031 C BRANCH 9 12 ATOM 12 O LIG 1 -4.348 -1.029 -1.507 0.00 0.00 -0.442 OA BRANCH 12 13 ATOM 13 C LIG 1 -5.449 -0.955 -0.593 0.00 0.00 +0.138 C ATOM 14 C LIG 1 -5.456 -2.221 0.262 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -6.728 -0.858 -1.421 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -5.275 0.289 0.277 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 5 BRANCH 1 17 ATOM 17 C LIG 1 1.613 0.777 0.438 0.00 0.00 +0.184 C BRANCH 17 18 ATOM 18 C LIG 1 0.916 1.193 1.719 0.00 0.00 +0.195 C ATOM 19 O LIG 1 0.283 0.398 2.409 0.00 0.00 -0.289 OA BRANCH 18 21 ATOM 20 C LIG 1 2.133 3.376 1.824 0.00 0.00 +0.003 A ATOM 21 C LIG 1 1.007 2.619 2.150 0.00 0.00 +0.036 A ATOM 22 C LIG 1 -0.033 3.195 2.880 0.00 0.00 +0.003 A ATOM 23 C LIG 1 0.053 4.528 3.283 0.00 0.00 +0.007 A ATOM 24 C LIG 1 1.178 5.284 2.956 0.00 0.00 +0.035 A ATOM 25 BR LIG 1 1.294 7.090 3.502 0.00 0.00 -0.049 Br ATOM 26 C LIG 1 2.218 4.708 2.227 0.00 0.00 +0.007 A ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 6 ENDMDL MODEL 3499 REMARK Name = DCSD004987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.195 -1.140 -2.360 0.00 0.00 +0.035 A ATOM 2 C LIG 1 1.679 -0.399 -1.287 0.00 0.00 +0.070 A ATOM 3 CL LIG 1 2.733 0.766 -0.556 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 0.368 -0.592 -0.834 0.00 0.00 +0.071 A ATOM 5 CL LIG 1 -0.282 0.320 0.488 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 -0.479 -1.532 -1.432 0.00 0.00 +0.051 A ATOM 7 C LIG 1 0.067 -2.247 -2.491 0.00 0.00 +0.166 A ATOM 8 O LIG 1 -0.538 -3.213 -3.241 0.00 0.00 -0.431 OA ATOM 9 C LIG 1 0.426 -3.580 -4.130 0.00 0.00 +0.285 A ATOM 10 N LIG 1 1.573 -2.946 -4.019 0.00 0.00 -0.204 NA ATOM 11 C LIG 1 1.359 -2.086 -2.970 0.00 0.00 +0.120 A ENDROOT TORSDOF 0 ENDMDL MODEL 3500 REMARK Name = DCSD004988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.679 -0.399 -1.287 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.195 -1.140 -2.360 0.00 0.00 +0.022 A ATOM 3 C LIG 1 1.359 -2.086 -2.970 0.00 0.00 +0.119 A ATOM 4 N LIG 1 1.573 -2.946 -4.019 0.00 0.00 -0.202 NA ATOM 5 C LIG 1 0.426 -3.580 -4.130 0.00 0.00 +0.269 A ATOM 6 S LIG 1 0.090 -4.788 -5.281 0.00 0.00 +0.011 S ATOM 7 O LIG 1 -0.538 -3.213 -3.241 0.00 0.00 -0.429 OA ATOM 8 C LIG 1 0.067 -2.247 -2.491 0.00 0.00 +0.165 A ATOM 9 C LIG 1 -0.479 -1.532 -1.432 0.00 0.00 +0.039 A ATOM 10 C LIG 1 0.368 -0.592 -0.834 0.00 0.00 +0.003 A ENDROOT TORSDOF 0 ENDMDL MODEL 3501 REMARK Name = DCSD004989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.263 5.745 -4.234 0.00 0.00 +0.008 A ATOM 2 C LIG 1 -2.567 5.355 -3.886 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -2.972 5.257 -2.547 0.00 0.00 +0.142 A ATOM 4 C LIG 1 -4.267 4.870 -2.236 0.00 0.00 +0.068 A ATOM 5 C LIG 1 -5.119 4.592 -3.286 0.00 0.00 +0.141 A ATOM 6 CL LIG 1 -6.741 4.103 -3.008 0.00 0.00 -0.061 Cl ATOM 7 N LIG 1 -4.769 4.674 -4.590 0.00 0.00 -0.233 NA ATOM 8 C LIG 1 -3.511 5.050 -4.888 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -3.109 5.148 -6.218 0.00 0.00 +0.109 A ATOM 10 CL LIG 1 -4.237 4.783 -7.489 0.00 0.00 -0.077 Cl ATOM 11 C LIG 1 -1.812 5.535 -6.564 0.00 0.00 +0.151 A ATOM 12 C LIG 1 -0.888 5.834 -5.571 0.00 0.00 +0.038 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 -1.422 5.632 -7.867 0.00 0.00 -0.470 OA ATOM 14 C LIG 1 -0.869 4.462 -8.465 0.00 0.00 +0.253 C ENDBRANCH 11 13 BRANCH 3 15 ATOM 15 O LIG 1 -2.116 5.535 -1.521 0.00 0.00 -0.475 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.490 6.587 -0.636 0.00 0.00 +0.210 C BRANCH 16 17 ATOM 17 C LIG 1 -1.429 6.749 0.449 0.00 0.00 +0.074 C BRANCH 17 18 ATOM 18 C LIG 1 -0.082 7.121 -0.103 0.00 0.00 -0.018 A ATOM 19 C LIG 1 0.261 8.464 -0.259 0.00 0.00 -0.001 A ATOM 20 C LIG 1 1.511 8.809 -0.771 0.00 0.00 +0.037 A ATOM 21 C LIG 1 2.418 7.812 -1.128 0.00 0.00 +0.139 A ATOM 22 C LIG 1 2.075 6.469 -0.973 0.00 0.00 +0.037 A ATOM 23 C LIG 1 0.825 6.123 -0.461 0.00 0.00 -0.001 A BRANCH 21 24 ATOM 24 O LIG 1 3.639 8.149 -1.627 0.00 0.00 -0.471 OA ATOM 25 C LIG 1 4.518 7.079 -1.971 0.00 0.00 +0.253 C ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 3 15 TORSDOF 6 ENDMDL MODEL 3502 REMARK Name = DCSD004990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.195 -1.140 -2.360 0.00 0.00 +0.023 A ATOM 2 C LIG 1 1.359 -2.086 -2.970 0.00 0.00 +0.119 A ATOM 3 N LIG 1 1.573 -2.946 -4.019 0.00 0.00 -0.204 NA ATOM 4 C LIG 1 0.426 -3.580 -4.130 0.00 0.00 +0.285 A ATOM 5 O LIG 1 -0.538 -3.213 -3.241 0.00 0.00 -0.431 OA ATOM 6 C LIG 1 0.067 -2.247 -2.491 0.00 0.00 +0.166 A ATOM 7 C LIG 1 -0.479 -1.532 -1.432 0.00 0.00 +0.051 A ATOM 8 C LIG 1 0.368 -0.592 -0.834 0.00 0.00 +0.061 A ATOM 9 CL LIG 1 -0.217 0.346 0.489 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 1.679 -0.399 -1.287 0.00 0.00 +0.013 A ENDROOT TORSDOF 0 ENDMDL MODEL 3503 REMARK Name = DCSD004991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.822 1.098 0.321 0.00 0.00 +0.102 C ATOM 2 N LIG 1 0.402 -0.117 0.187 0.00 0.00 -0.228 NA ATOM 3 C LIG 1 -0.118 -0.161 -1.081 0.00 0.00 +0.157 C ATOM 4 N LIG 1 -0.079 0.924 -1.795 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 0.572 1.914 -0.915 0.00 0.00 +0.119 C ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 1.865 2.988 1.505 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.460 1.653 1.496 0.00 0.00 +0.019 A ATOM 8 C LIG 1 1.669 0.854 2.620 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.283 1.389 3.752 0.00 0.00 +0.007 A ATOM 10 C LIG 1 2.688 2.724 3.761 0.00 0.00 +0.035 A ATOM 11 BR LIG 1 3.521 3.449 5.295 0.00 0.00 -0.049 Br ATOM 12 C LIG 1 2.479 3.523 2.637 0.00 0.00 +0.007 A ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 C LIG 1 -0.708 -1.445 -1.579 0.00 0.00 +0.137 C ATOM 14 N LIG 1 -2.103 -1.180 -1.899 0.00 0.00 -0.241 N ATOM 15 C LIG 1 -2.325 -1.163 -3.341 0.00 0.00 +0.097 C ATOM 16 C LIG 1 -0.931 -1.152 -3.948 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -3.104 -1.115 -0.942 0.00 0.00 +0.405 C ATOM 18 O LIG 1 -4.303 -1.034 -1.199 0.00 0.00 -0.226 OA ATOM 19 C LIG 1 -0.087 -1.879 -2.902 0.00 0.00 +0.029 C BRANCH 17 20 ATOM 20 O LIG 1 -2.599 -1.153 0.331 0.00 0.00 -0.442 OA BRANCH 20 21 ATOM 21 C LIG 1 -3.561 -1.092 1.389 0.00 0.00 +0.138 C ATOM 22 C LIG 1 -4.328 0.225 1.275 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -2.797 -1.155 2.710 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -4.506 -2.286 1.257 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 3504 REMARK Name = DCSD004992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.610 -5.525 8.678 0.00 0.00 +0.050 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.139 -2.933 5.633 0.00 0.00 +0.173 A ATOM 3 C LIG 1 1.859 -2.428 6.903 0.00 0.00 +0.172 A ATOM 4 C LIG 1 1.361 -3.273 7.895 0.00 0.00 +0.036 A ATOM 5 C LIG 1 1.144 -4.622 7.618 0.00 0.00 -0.017 A ATOM 6 C LIG 1 1.424 -5.128 6.348 0.00 0.00 -0.001 A ATOM 7 C LIG 1 1.922 -4.283 5.356 0.00 0.00 +0.040 A BRANCH 3 8 ATOM 8 O LIG 1 2.068 -1.112 7.186 0.00 0.00 -0.468 OA ATOM 9 C LIG 1 0.981 -0.218 6.952 0.00 0.00 +0.253 C ENDBRANCH 3 8 BRANCH 2 10 ATOM 10 O LIG 1 2.628 -2.114 4.650 0.00 0.00 -0.468 OA BRANCH 10 11 ATOM 11 C LIG 1 2.289 -2.449 3.310 0.00 0.00 +0.232 C BRANCH 11 15 ATOM 12 C LIG 1 2.237 1.107 0.926 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.415 0.372 1.057 0.00 0.00 -0.000 A ATOM 14 C LIG 1 3.432 -0.787 1.834 0.00 0.00 -0.001 A ATOM 15 C LIG 1 2.270 -1.210 2.479 0.00 0.00 +0.021 A ATOM 16 C LIG 1 1.092 -0.475 2.349 0.00 0.00 -0.001 A ATOM 17 C LIG 1 1.076 0.684 1.572 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 2 10 ENDBRANCH 1 5 BRANCH 1 18 ATOM 18 C LIG 1 -0.922 -5.600 8.705 0.00 0.00 +0.120 C BRANCH 18 19 ATOM 19 N LIG 1 -1.465 -6.106 7.473 0.00 0.00 -0.205 N ATOM 20 H LIG 1 -1.196 -7.040 7.168 0.00 0.00 +0.000 HD ATOM 21 C LIG 1 -2.343 -5.375 6.680 0.00 0.00 +0.246 C ATOM 22 O LIG 1 -2.742 -4.242 6.938 0.00 0.00 -0.273 OA BRANCH 21 23 ATOM 23 C LIG 1 -2.753 -6.145 5.440 0.00 0.00 +0.114 C BRANCH 23 24 ATOM 24 C LIG 1 -1.815 -5.949 4.278 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -1.831 -4.784 3.511 0.00 0.00 +0.057 A ATOM 26 CL LIG 1 -2.932 -3.500 3.857 0.00 0.00 -0.083 Cl ATOM 27 C LIG 1 -0.946 -4.641 2.443 0.00 0.00 +0.051 A ATOM 28 C LIG 1 -0.045 -5.662 2.142 0.00 0.00 +0.178 A ATOM 29 C LIG 1 -0.029 -6.827 2.909 0.00 0.00 +0.229 A ATOM 30 C LIG 1 -0.914 -6.970 3.977 0.00 0.00 +0.042 A BRANCH 28 31 ATOM 31 O LIG 1 0.815 -5.509 1.096 0.00 0.00 -0.468 OA ATOM 32 C LIG 1 0.734 -4.288 0.363 0.00 0.00 +0.253 C ENDBRANCH 28 31 BRANCH 29 33 ATOM 33 O LIG 1 0.847 -7.830 2.625 0.00 0.00 -0.283 OA ATOM 34 H LIG 1 0.730 -8.564 3.248 0.00 0.00 +0.000 HD ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 11 ENDMDL MODEL 3505 REMARK Name = DCSD004993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.964 -5.076 10.101 0.00 0.00 +0.120 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.433 -3.776 10.413 0.00 0.00 -0.205 N ATOM 3 H LIG 1 -0.575 -3.639 10.375 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 1.239 -2.697 10.763 0.00 0.00 +0.246 C ATOM 5 O LIG 1 2.464 -2.735 10.844 0.00 0.00 -0.273 OA BRANCH 4 6 ATOM 6 C LIG 1 0.420 -1.450 11.034 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 0.156 -0.630 9.799 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -1.082 -0.648 9.158 0.00 0.00 +0.057 A ATOM 9 CL LIG 1 -2.384 -1.614 9.751 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -1.288 0.126 8.015 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -0.255 0.917 7.514 0.00 0.00 +0.174 A ATOM 12 C LIG 1 0.984 0.935 8.155 0.00 0.00 +0.182 A ATOM 13 C LIG 1 1.190 0.162 9.297 0.00 0.00 +0.038 A BRANCH 11 14 ATOM 14 O LIG 1 -0.468 1.669 6.397 0.00 0.00 -0.468 OA ATOM 15 C LIG 1 -1.762 1.594 5.803 0.00 0.00 +0.253 C ENDBRANCH 11 14 BRANCH 12 16 ATOM 16 O LIG 1 2.001 1.705 7.675 0.00 0.00 -0.421 OA BRANCH 16 17 ATOM 17 C LIG 1 2.035 3.004 8.205 0.00 0.00 +0.322 C ATOM 18 O LIG 1 1.251 3.464 9.025 0.00 0.00 -0.250 OA ATOM 19 C LIG 1 3.185 3.768 7.617 0.00 0.00 +0.122 C ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 0.610 -5.525 8.678 0.00 0.00 +0.050 C BRANCH 20 24 ATOM 21 C LIG 1 2.146 -2.932 5.638 0.00 0.00 +0.173 A ATOM 22 C LIG 1 2.909 -4.010 6.086 0.00 0.00 +0.172 A ATOM 23 C LIG 1 2.408 -4.855 7.076 0.00 0.00 +0.036 A ATOM 24 C LIG 1 1.144 -4.622 7.618 0.00 0.00 -0.017 A ATOM 25 C LIG 1 0.381 -3.544 7.170 0.00 0.00 -0.001 A ATOM 26 C LIG 1 0.882 -2.699 6.180 0.00 0.00 +0.040 A BRANCH 22 27 ATOM 27 O LIG 1 4.144 -4.248 5.564 0.00 0.00 -0.468 OA ATOM 28 C LIG 1 5.252 -3.622 6.208 0.00 0.00 +0.253 C ENDBRANCH 22 27 BRANCH 21 29 ATOM 29 O LIG 1 2.626 -2.094 4.666 0.00 0.00 -0.468 OA BRANCH 29 30 ATOM 30 C LIG 1 2.184 -0.743 4.708 0.00 0.00 +0.232 C BRANCH 30 34 ATOM 31 C LIG 1 5.177 1.788 2.987 0.00 0.00 +0.000 A ATOM 32 C LIG 1 4.178 1.242 2.182 0.00 0.00 -0.000 A ATOM 33 C LIG 1 3.203 0.417 2.743 0.00 0.00 -0.001 A ATOM 34 C LIG 1 3.227 0.139 4.109 0.00 0.00 +0.021 A ATOM 35 C LIG 1 4.226 0.684 4.915 0.00 0.00 -0.001 A ATOM 36 C LIG 1 5.202 1.509 4.354 0.00 0.00 -0.000 A ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 21 29 ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 12 ENDMDL MODEL 3506 REMARK Name = DCSD004994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.066 -1.086 -1.027 0.00 0.00 +0.174 C ATOM 2 C LIG 1 -0.063 -0.903 -2.548 0.00 0.00 +0.109 C ATOM 3 N LIG 1 1.060 0.102 -2.517 0.00 0.00 -0.262 NA ATOM 4 C LIG 1 1.466 -0.471 -1.184 0.00 0.00 +0.109 C ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -0.052 -5.182 0.402 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -1.054 -4.710 -0.446 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -1.016 -3.394 -0.905 0.00 0.00 -0.001 A ATOM 8 C LIG 1 0.024 -2.549 -0.517 0.00 0.00 +0.008 A ATOM 9 C LIG 1 1.026 -3.021 0.331 0.00 0.00 -0.001 A ATOM 10 C LIG 1 0.988 -4.338 0.790 0.00 0.00 +0.010 A BRANCH 5 11 ATOM 11 C LIG 1 -0.090 -6.531 0.873 0.00 0.00 +0.100 C ATOM 12 N LIG 1 -0.122 -7.626 1.255 0.00 0.00 -0.191 NA ENDBRANCH 5 11 ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 O LIG 1 -0.850 -0.266 -0.260 0.00 0.00 -0.218 OA ATOM 14 H LIG 1 -1.718 -0.661 -0.398 0.00 0.00 +0.000 HD ENDBRANCH 1 13 BRANCH 3 15 ATOM 15 C LIG 1 2.055 -0.287 -3.510 0.00 0.00 +0.103 C BRANCH 15 16 ATOM 16 C LIG 1 1.615 0.122 -4.900 0.00 0.00 -0.004 A ATOM 17 C LIG 1 0.811 1.249 -5.072 0.00 0.00 -0.003 A ATOM 18 C LIG 1 0.405 1.626 -6.353 0.00 0.00 -0.000 A ATOM 19 C LIG 1 0.803 0.877 -7.460 0.00 0.00 +0.000 A ATOM 20 C LIG 1 1.607 -0.249 -7.287 0.00 0.00 -0.000 A ATOM 21 C LIG 1 2.013 -0.627 -6.007 0.00 0.00 -0.003 A ENDBRANCH 15 16 BRANCH 15 22 ATOM 22 C LIG 1 3.418 0.245 -3.123 0.00 0.00 -0.004 A ATOM 23 C LIG 1 3.522 1.432 -2.396 0.00 0.00 -0.003 A ATOM 24 C LIG 1 4.778 1.923 -2.039 0.00 0.00 -0.000 A ATOM 25 C LIG 1 5.930 1.229 -2.410 0.00 0.00 +0.000 A ATOM 26 C LIG 1 5.826 0.043 -3.136 0.00 0.00 -0.000 A ATOM 27 C LIG 1 4.570 -0.449 -3.493 0.00 0.00 -0.003 A ENDBRANCH 15 22 ENDBRANCH 3 15 TORSDOF 6 ENDMDL MODEL 3507 REMARK Name = DCSD004996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.176 -0.966 2.432 0.00 0.00 -0.162 N ATOM 2 H LIG 1 -1.521 -1.371 3.308 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.619 0.345 2.148 0.00 0.00 +0.338 C ATOM 4 O LIG 1 -1.340 0.974 1.127 0.00 0.00 -0.250 OA ATOM 5 N LIG 1 -2.491 0.866 3.171 0.00 0.00 -0.174 N ATOM 6 C LIG 1 -2.400 0.541 4.572 0.00 0.00 +0.338 C ATOM 7 O LIG 1 -3.380 0.528 5.317 0.00 0.00 -0.250 OA ATOM 8 N LIG 1 -1.078 0.299 4.967 0.00 0.00 -0.162 N ATOM 9 H LIG 1 -0.374 0.380 4.238 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 1.036 -2.134 -0.281 0.00 0.00 +0.002 A ATOM 11 C LIG 1 1.360 -3.412 0.174 0.00 0.00 +0.011 A ATOM 12 C LIG 1 0.839 -3.875 1.382 0.00 0.00 +0.059 A ATOM 13 CL LIG 1 1.238 -5.452 1.944 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -0.007 -3.060 2.135 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -0.331 -1.782 1.680 0.00 0.00 +0.076 A ATOM 16 C LIG 1 0.190 -1.319 0.472 0.00 0.00 +0.017 A ENDBRANCH 1 15 BRANCH 8 17 ATOM 17 C LIG 1 -0.602 -0.045 6.253 0.00 0.00 +0.076 A ATOM 18 C LIG 1 0.762 -0.252 6.461 0.00 0.00 +0.028 A ATOM 19 C LIG 1 1.230 -0.592 7.730 0.00 0.00 +0.059 A ATOM 20 CL LIG 1 2.913 -0.847 7.987 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.335 -0.725 8.791 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -1.029 -0.519 8.584 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.497 -0.178 7.314 0.00 0.00 +0.017 A ENDBRANCH 8 17 BRANCH 5 24 ATOM 24 C LIG 1 -3.536 1.785 2.760 0.00 0.00 +0.065 A ATOM 25 C LIG 1 -3.983 2.772 3.638 0.00 0.00 +0.027 A ATOM 26 C LIG 1 -4.989 3.654 3.242 0.00 0.00 +0.059 A ATOM 27 CL LIG 1 -5.541 4.872 4.325 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 -5.547 3.549 1.968 0.00 0.00 +0.011 A ATOM 29 C LIG 1 -5.099 2.562 1.090 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -4.094 1.680 1.486 0.00 0.00 +0.015 A ENDBRANCH 5 24 TORSDOF 3 ENDMDL MODEL 3508 REMARK Name = DCSD004997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.529 1.795 -0.281 0.00 0.00 +0.138 C ATOM 2 N LIG 1 0.158 2.326 0.929 0.00 0.00 -0.237 NA ATOM 3 C LIG 1 -0.381 1.506 1.786 0.00 0.00 +0.118 C ATOM 4 C LIG 1 -0.644 0.028 1.590 0.00 0.00 +0.104 C ATOM 5 N LIG 1 -0.205 -0.406 0.271 0.00 0.00 -0.264 N ATOM 6 C LIG 1 -0.183 -1.502 -0.399 0.00 0.00 +0.247 A ATOM 7 N LIG 1 0.368 -1.350 -1.661 0.00 0.00 -0.121 NA ATOM 8 N LIG 1 0.694 -0.127 -1.770 0.00 0.00 -0.127 NA ATOM 9 C LIG 1 0.363 0.510 -0.602 0.00 0.00 +0.190 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.699 -2.779 0.136 0.00 0.00 +0.378 C ATOM 11 O LIG 1 -1.851 -2.935 0.485 0.00 0.00 -0.241 OA BRANCH 10 12 ATOM 12 O LIG 1 0.318 -3.672 0.151 0.00 0.00 -0.443 OA BRANCH 12 13 ATOM 13 C LIG 1 -0.027 -4.969 0.648 0.00 0.00 +0.209 C ATOM 14 C LIG 1 1.199 -5.856 0.606 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 6 10 TORSDOF 3 ENDMDL MODEL 3509 REMARK Name = DCSD004998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.082 -0.779 0.462 0.00 0.00 +0.042 A ATOM 2 C LIG 1 0.686 -0.763 0.337 0.00 0.00 +0.081 A ATOM 3 N LIG 1 0.230 -2.002 0.748 0.00 0.00 -0.173 N ATOM 4 H LIG 1 -0.728 -2.328 0.785 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 1.334 -2.853 1.152 0.00 0.00 -0.243 N ATOM 6 C LIG 1 1.243 -4.193 1.632 0.00 0.00 +0.154 C ATOM 7 C LIG 1 -0.235 0.289 -0.125 0.00 0.00 +0.054 C ATOM 8 C LIG 1 2.459 -2.078 0.967 0.00 0.00 +0.159 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 3.894 -2.512 1.248 0.00 0.00 +0.405 C ATOM 10 O LIG 1 4.799 -1.662 1.016 0.00 0.00 -0.239 OA ATOM 11 O LIG 1 4.054 -3.685 1.689 0.00 0.00 -0.239 OA ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 3510 REMARK Name = DCSD004999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.488 1.089 1.110 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.743 1.902 2.216 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.705 2.270 3.087 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.602 1.806 2.831 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -1.608 2.192 3.719 0.00 0.00 +0.139 A ATOM 6 CL LIG 1 -3.262 1.721 3.562 0.00 0.00 -0.061 Cl ATOM 7 N LIG 1 -1.412 2.978 4.802 0.00 0.00 -0.223 NA ATOM 8 C LIG 1 -0.149 3.402 5.016 0.00 0.00 +0.139 A ATOM 9 CL LIG 1 0.050 4.394 6.402 0.00 0.00 -0.061 Cl ATOM 10 C LIG 1 -0.847 0.988 1.716 0.00 0.00 +0.002 A ATOM 11 C LIG 1 0.929 3.084 4.203 0.00 0.00 +0.031 A ATOM 12 C LIG 1 0.196 0.633 0.861 0.00 0.00 +0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 3511 REMARK Name = DCSD005000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.020 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.077 A ATOM 3 CL LIG 1 -0.133 0.243 -0.568 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.111 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.143 A ATOM 7 CL LIG 1 0.940 -2.268 4.954 0.00 0.00 -0.061 Cl ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.086 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 2.870 -0.248 3.604 0.00 0.00 +0.286 C ATOM 10 O LIG 1 3.931 -0.873 3.438 0.00 0.00 -0.267 OA ATOM 11 N LIG 1 2.812 0.850 4.456 0.00 0.00 -0.084 N ATOM 12 H LIG 1 3.627 1.161 4.975 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 1.936 1.350 4.562 0.00 0.00 +0.000 HD ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 3512 REMARK Name = DCSD005001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.141 A ATOM 3 CL LIG 1 -2.088 -1.814 0.817 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.210 A ATOM 6 CL LIG 1 0.929 -2.277 4.953 0.00 0.00 -0.055 Cl ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.334 A ATOM 8 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.163 A ENDROOT BRANCH 7 9 ATOM 9 N LIG 1 2.835 -0.277 3.612 0.00 0.00 +0.085 N ATOM 10 O LIG 1 2.805 0.700 4.396 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 3.870 -0.960 3.433 0.00 0.00 -0.576 OA ENDBRANCH 7 9 BRANCH 8 12 ATOM 12 N LIG 1 2.279 0.850 1.054 0.00 0.00 -0.121 N ATOM 13 H LIG 1 3.136 1.068 1.518 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 2.080 1.192 0.136 0.00 0.00 +0.000 HD ENDBRANCH 8 12 TORSDOF 2 ENDMDL MODEL 3513 REMARK Name = DCSD005002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.049 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.141 A ATOM 3 CL LIG 1 -2.088 -1.813 0.817 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.223 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.141 A ATOM 6 CL LIG 1 0.972 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.049 A ATOM 8 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.094 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 2.294 0.847 1.078 0.00 0.00 -0.128 N ATOM 10 H LIG 1 3.147 1.054 1.557 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 2.114 1.202 0.161 0.00 0.00 +0.000 HD ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 3514 REMARK Name = DCSD005004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.034 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.169 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.225 NA ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.107 A ATOM 5 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.050 A ATOM 6 BR LIG 1 -0.210 0.285 -0.725 0.00 0.00 -0.048 Br ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 -0.011 A ATOM 8 C LIG 1 2.375 0.896 1.081 0.00 0.00 +0.032 C ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 1.013 -2.073 4.692 0.00 0.00 -0.107 N ATOM 10 H LIG 1 0.390 -2.754 5.069 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 1.874 -1.843 5.138 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 3515 REMARK Name = DCSD005005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.058 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.143 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.074 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.173 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.103 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.013 -2.073 4.693 0.00 0.00 -0.107 N ATOM 8 H LIG 1 0.390 -2.754 5.069 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.874 -1.842 5.138 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 O LIG 1 2.262 0.814 1.098 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 1.926 1.343 -0.185 0.00 0.00 +0.253 C ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 3516 REMARK Name = DCSD005006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.063 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.200 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.073 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.141 A ATOM 5 CL LIG 1 0.972 -2.248 4.954 0.00 0.00 -0.061 Cl ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.103 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 2.261 0.815 1.098 0.00 0.00 -0.286 OA ATOM 9 H LIG 1 3.018 0.957 1.689 0.00 0.00 +0.000 HD ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 3517 REMARK Name = DCSD005007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.474 -0.239 -2.687 0.00 0.00 +0.011 A ATOM 2 C LIG 1 1.448 0.139 -4.025 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 0.641 -0.955 -5.329 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 2.035 1.346 -4.369 0.00 0.00 +0.107 A ATOM 5 N LIG 1 2.631 2.177 -3.485 0.00 0.00 -0.225 NA ATOM 6 C LIG 1 2.636 1.776 -2.194 0.00 0.00 +0.170 A ATOM 7 C LIG 1 2.077 0.590 -1.748 0.00 0.00 +0.035 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 3.255 2.631 -1.247 0.00 0.00 -0.107 N ATOM 9 H LIG 1 3.617 3.507 -1.556 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.230 2.380 -0.284 0.00 0.00 +0.000 HD ENDBRANCH 6 8 BRANCH 7 11 ATOM 11 C LIG 1 2.097 0.175 -0.334 0.00 0.00 +0.009 C ATOM 12 C LIG 1 1.005 -0.079 0.401 0.00 0.00 +0.082 C BRANCH 12 13 ATOM 13 C LIG 1 1.156 -0.500 1.812 0.00 0.00 +0.341 C ATOM 14 O LIG 1 2.217 -0.644 2.398 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 -0.091 -0.689 2.321 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.141 -1.101 3.691 0.00 0.00 +0.209 C ATOM 17 C LIG 1 -1.587 -1.268 4.104 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 7 11 TORSDOF 5 ENDMDL MODEL 3518 REMARK Name = DCSD005008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.045 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.170 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.225 NA ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.107 A ATOM 5 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.060 A ATOM 6 BR LIG 1 -0.216 0.284 -0.724 0.00 0.00 -0.047 Br ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.090 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 1.012 -2.072 4.693 0.00 0.00 -0.107 N ATOM 9 H LIG 1 0.389 -2.753 5.069 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.874 -1.842 5.138 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 7 11 ATOM 11 C LIG 1 2.361 0.885 1.087 0.00 0.00 +0.388 C ATOM 12 O LIG 1 2.220 2.137 1.346 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 3.316 0.430 0.355 0.00 0.00 -0.240 OA ENDBRANCH 7 11 TORSDOF 2 ENDMDL MODEL 3519 REMARK Name = DCSD005009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.005 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.117 A ATOM 4 BR LIG 1 1.070 -2.285 5.124 0.00 0.00 -0.028 Br ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.170 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.038 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -1.811 -1.671 0.876 0.00 0.00 -0.107 N ATOM 9 H LIG 1 -2.468 -2.281 1.311 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -2.001 -1.224 0.005 0.00 0.00 +0.000 HD ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 3520 REMARK Name = DCSD005010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.015 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.149 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.298 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.105 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.146 A ATOM 6 F LIG 1 -0.272 0.067 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.048 -2.230 -0.133 0.00 0.00 +0.394 C ATOM 9 O LIG 1 3.972 -3.468 -0.474 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 5.064 -1.492 -0.411 0.00 0.00 -0.240 OA ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 N LIG 1 3.922 -2.252 2.760 0.00 0.00 +0.081 N ATOM 12 O LIG 1 4.896 -1.547 3.114 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 3.836 -3.468 3.052 0.00 0.00 -0.576 OA ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 3521 REMARK Name = DCSD005011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.286 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.044 A ATOM 5 C LIG 1 1.746 -1.096 4.172 0.00 0.00 +0.037 C ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.009 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 3.946 -2.266 2.714 0.00 0.00 +0.081 N ATOM 9 O LIG 1 3.870 -3.487 2.985 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 4.931 -1.567 3.049 0.00 0.00 -0.576 OA ENDBRANCH 3 8 BRANCH 6 11 ATOM 11 C LIG 1 -0.404 0.136 2.651 0.00 0.00 +0.140 C BRANCH 11 12 ATOM 12 C LIG 1 -0.109 1.609 2.929 0.00 0.00 +0.369 C ATOM 13 O LIG 1 -0.076 1.929 4.151 0.00 0.00 -0.245 OA ATOM 14 O LIG 1 0.074 2.324 1.904 0.00 0.00 -0.245 OA ENDBRANCH 11 12 ENDBRANCH 6 11 TORSDOF 3 ENDMDL MODEL 3522 REMARK Name = DCSD005012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.108 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.229 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.140 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.229 NA ATOM 5 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.108 A ATOM 6 C LIG 1 -2.699 -1.211 3.357 0.00 0.00 +0.074 C ATOM 7 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.118 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 1.742 1.627 1.343 0.00 0.00 +0.391 C ATOM 9 O LIG 1 2.026 1.535 0.087 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 2.444 2.348 2.152 0.00 0.00 -0.240 OA ENDBRANCH 7 8 TORSDOF 1 ENDMDL MODEL 3523 REMARK Name = DCSD005013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.007 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.058 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.225 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.205 NA ATOM 5 CA LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.164 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.026 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.869 -1.712 0.880 0.00 0.00 +0.405 C ATOM 8 OXT LIG 1 -2.111 -1.200 -0.276 0.00 0.00 -0.239 OA ATOM 9 O LIG 1 -2.662 -2.551 1.448 0.00 0.00 -0.239 OA ENDBRANCH 5 7 BRANCH 3 10 ATOM 10 O LIG 1 0.970 -2.080 4.647 0.00 0.00 -0.456 OA ATOM 11 C LIG 1 -0.008 -2.990 5.135 0.00 0.00 +0.254 C ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 3524 REMARK Name = DCSD005014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.303 -0.079 4.889 0.00 0.00 +0.097 A ATOM 2 C LIG 1 2.214 -0.184 6.268 0.00 0.00 +0.148 A ATOM 3 CL LIG 1 2.847 1.004 7.345 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 1.629 -1.219 6.912 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.107 -2.193 6.133 0.00 0.00 +0.100 A ATOM 6 C LIG 1 1.144 -2.181 4.748 0.00 0.00 +0.021 A ATOM 7 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.013 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.001 A ATOM 9 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 10 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ENDBRANCH 7 8 BRANCH 1 14 ATOM 14 C LIG 1 2.939 1.048 4.271 0.00 0.00 +0.103 C ATOM 15 N LIG 1 3.454 1.960 3.771 0.00 0.00 -0.191 NA ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 3525 REMARK Name = DCSD005015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.120 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.212 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.099 A ATOM 4 CL LIG 1 4.145 -2.380 2.919 0.00 0.00 -0.079 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.051 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.210 A ATOM 7 F LIG 1 -0.268 0.063 2.615 0.00 0.00 -0.198 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.320 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 -0.247 0.140 -0.176 0.00 0.00 +0.083 N ATOM 10 O LIG 1 -1.210 0.650 0.446 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 -0.186 0.147 -1.429 0.00 0.00 -0.576 OA ENDBRANCH 8 9 BRANCH 2 12 ATOM 12 O LIG 1 3.963 -2.184 -0.075 0.00 0.00 -0.285 OA ATOM 13 H LIG 1 3.829 -2.080 -1.030 0.00 0.00 +0.000 HD ENDBRANCH 2 12 TORSDOF 2 ENDMDL MODEL 3526 REMARK Name = DCSD005016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.004 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.139 A ATOM 4 CL LIG 1 0.973 -2.248 4.953 0.00 0.00 -0.061 Cl ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.227 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.158 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.026 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -1.860 -1.725 0.917 0.00 0.00 +0.359 C ATOM 9 O LIG 1 -2.225 -1.314 -0.193 0.00 0.00 -0.243 OA BRANCH 8 10 ATOM 10 O LIG 1 -2.571 -2.619 1.671 0.00 0.00 -0.440 OA ATOM 11 C LIG 1 -3.805 -3.094 1.121 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 6 8 TORSDOF 2 ENDMDL MODEL 3527 REMARK Name = DCSD005017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.064 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.226 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.200 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.142 A ATOM 5 CL LIG 1 0.973 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.038 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.087 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 2.334 0.886 1.053 0.00 0.00 +0.388 C ATOM 9 O LIG 1 2.063 1.383 -0.104 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 3.401 1.193 1.704 0.00 0.00 -0.240 OA ENDBRANCH 7 8 BRANCH 2 11 ATOM 11 O LIG 1 -1.783 -1.684 0.931 0.00 0.00 -0.456 OA ATOM 12 C LIG 1 -2.629 -2.614 1.598 0.00 0.00 +0.254 C ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3528 REMARK Name = DCSD005018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.008 A ATOM 2 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.075 A ATOM 3 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.291 A ATOM 4 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.087 A ATOM 5 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.090 A ATOM 6 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.208 NA ATOM 7 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.279 A ATOM 8 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.063 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.020 A ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 0.158 4.449 -0.975 0.00 0.00 +0.081 N ATOM 12 O LIG 1 0.329 5.196 0.015 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 0.612 4.721 -2.110 0.00 0.00 -0.576 OA ENDBRANCH 3 11 BRANCH 7 14 ATOM 14 O LIG 1 -6.037 2.886 -1.450 0.00 0.00 -0.265 OA ATOM 15 H LIG 1 -6.415 3.743 -1.693 0.00 0.00 +0.000 HD ENDBRANCH 7 14 TORSDOF 2 ENDMDL MODEL 3529 REMARK Name = DCSD005019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.706 0.544 -1.033 0.00 0.00 +0.267 C ATOM 2 N LIG 1 0.418 1.799 -0.935 0.00 0.00 -0.012 NA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.562 0.273 -2.154 0.00 0.00 +0.130 C ATOM 4 N LIG 1 2.254 0.049 -3.058 0.00 0.00 -0.189 NA ENDBRANCH 1 3 BRANCH 2 5 ATOM 5 O LIG 1 1.029 2.530 -1.958 0.00 0.00 -0.142 OA ATOM 6 H LIG 1 0.729 3.433 -1.759 0.00 0.00 +0.000 HD ENDBRANCH 2 5 BRANCH 1 7 ATOM 7 C LIG 1 0.222 -0.509 -0.096 0.00 0.00 +0.373 C ATOM 8 O LIG 1 0.879 -1.504 0.137 0.00 0.00 -0.242 OA BRANCH 7 9 ATOM 9 O LIG 1 -0.984 -0.130 0.369 0.00 0.00 -0.444 OA BRANCH 9 10 ATOM 10 C LIG 1 -1.593 -1.044 1.285 0.00 0.00 +0.209 C ATOM 11 C LIG 1 -2.933 -0.488 1.718 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 TORSDOF 5 ENDMDL MODEL 3530 REMARK Name = DCSD005020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.002 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.058 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.282 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -0.408 0.139 2.643 0.00 0.00 +0.037 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 1.756 -1.100 4.100 0.00 0.00 +0.080 N ATOM 9 O LIG 1 1.207 -2.070 4.672 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 2.267 -0.148 4.733 0.00 0.00 -0.576 OA ENDBRANCH 4 8 BRANCH 3 11 ATOM 11 C LIG 1 4.006 -2.297 2.742 0.00 0.00 +0.146 C BRANCH 11 12 ATOM 12 C LIG 1 3.697 -3.777 2.954 0.00 0.00 +0.369 C ATOM 13 O LIG 1 3.596 -4.138 4.161 0.00 0.00 -0.245 OA ATOM 14 O LIG 1 3.570 -4.457 1.896 0.00 0.00 -0.245 OA ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 3531 REMARK Name = DCSD005022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.113 A ATOM 2 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 -0.230 NA ATOM 3 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.145 A ATOM 4 BR LIG 1 0.059 -5.142 1.397 0.00 0.00 -0.021 Br ATOM 5 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 -0.053 S ATOM 6 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.130 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 0.007 0.428 -0.147 0.00 0.00 +0.395 C ATOM 8 O LIG 1 -0.372 1.418 0.538 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 0.458 0.450 -1.325 0.00 0.00 -0.240 OA ENDBRANCH 6 7 TORSDOF 1 ENDMDL MODEL 3532 REMARK Name = DCSD005023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.040 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.109 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.125 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.118 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.241 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.283 0.848 1.058 0.00 0.00 -0.127 N ATOM 8 H LIG 1 3.140 1.063 1.526 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 2.090 1.192 0.141 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 N LIG 1 2.812 -0.299 3.627 0.00 0.00 -0.125 N ATOM 11 H LIG 1 3.447 0.384 3.260 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.941 -0.683 4.543 0.00 0.00 +0.000 HD ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 3533 REMARK Name = DCSD005024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.029 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.095 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.114 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.241 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.812 -0.299 3.626 0.00 0.00 -0.126 N ATOM 8 H LIG 1 3.447 0.384 3.260 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 2.942 -0.682 4.543 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 2 10 ATOM 10 C LIG 1 2.305 0.880 1.033 0.00 0.00 +0.343 C ATOM 11 O LIG 1 3.528 0.886 1.212 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 1.642 1.763 0.226 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 2.438 2.747 -0.442 0.00 0.00 +0.209 C ATOM 14 C LIG 1 1.534 3.625 -1.281 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 2 10 TORSDOF 4 ENDMDL MODEL 3534 REMARK Name = DCSD005025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.197 -0.244 -0.175 0.00 0.00 +0.183 C ATOM 2 N LIG 1 3.259 -0.941 0.071 0.00 0.00 -0.141 NA ATOM 3 N LIG 1 4.368 -0.232 -0.493 0.00 0.00 -0.152 NA ATOM 4 C LIG 1 3.913 0.853 -1.045 0.00 0.00 +0.083 C ATOM 5 C LIG 1 4.761 1.859 -1.739 0.00 0.00 +0.054 C ATOM 6 C LIG 1 2.436 1.010 -0.924 0.00 0.00 +0.044 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.896 -0.731 0.289 0.00 0.00 +0.407 C ATOM 8 O LIG 1 0.882 -1.846 0.926 0.00 0.00 -0.239 OA ATOM 9 O LIG 1 -0.129 -0.004 0.021 0.00 0.00 -0.239 OA ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 3535 REMARK Name = DCSD005026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.092 A ATOM 3 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.243 NA ATOM 4 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -4.946 5.400 -1.868 0.00 0.00 +0.034 C ATOM 7 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.057 A ATOM 8 CL LIG 1 -1.966 5.875 -1.578 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.029 A ATOM 10 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ATOM 11 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.012 A ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 -2.583 -0.419 -0.250 0.00 0.00 +0.102 C ATOM 14 N LIG 1 -3.109 -1.441 -0.091 0.00 0.00 -0.191 NA ENDBRANCH 1 13 TORSDOF 1 ENDMDL MODEL 3536 REMARK Name = DCSD005027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.102 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.206 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.290 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.115 A ATOM 6 CL LIG 1 3.087 -0.192 3.744 0.00 0.00 -0.077 Cl ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.018 A ENDROOT BRANCH 4 8 ATOM 8 O LIG 1 0.945 -2.088 4.647 0.00 0.00 -0.264 OA ATOM 9 H LIG 1 0.213 -2.683 4.863 0.00 0.00 +0.000 HD ENDBRANCH 4 8 TORSDOF 1 ENDMDL MODEL 3537 REMARK Name = DCSD005028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.030 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.122 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.221 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.239 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.325 0.888 1.038 0.00 0.00 +0.391 C ATOM 8 O LIG 1 3.266 0.434 0.284 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 2.172 2.143 1.275 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 O LIG 1 2.772 -0.310 3.600 0.00 0.00 -0.285 OA ATOM 11 H LIG 1 3.316 0.325 3.106 0.00 0.00 +0.000 HD ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 3538 REMARK Name = DCSD005029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.534 0.668 -0.473 0.00 0.00 +0.100 C ATOM 2 C LIG 1 0.739 0.344 0.956 0.00 0.00 +0.179 C ATOM 3 N LIG 1 -0.183 -0.433 1.479 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -1.138 -0.711 0.380 0.00 0.00 +0.058 C ATOM 5 C LIG 1 -2.525 -0.251 0.811 0.00 0.00 +0.052 C ATOM 6 C LIG 1 -0.590 0.029 -0.800 0.00 0.00 +0.004 C ATOM 7 C LIG 1 -1.298 0.020 -2.112 0.00 0.00 +0.033 C ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 1.806 0.820 1.673 0.00 0.00 -0.106 N ATOM 9 H LIG 1 1.883 0.563 2.630 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 2.463 1.403 1.208 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 1 11 ATOM 11 C LIG 1 1.351 1.481 -1.282 0.00 0.00 +0.103 C ATOM 12 N LIG 1 2.024 2.150 -1.948 0.00 0.00 -0.191 NA ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 3539 REMARK Name = DCSD005030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.145 A ATOM 4 CL LIG 1 1.090 1.869 4.359 0.00 0.00 -0.061 Cl ATOM 5 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.099 A ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.145 A ATOM 7 CL LIG 1 0.081 -0.089 -0.625 0.00 0.00 -0.061 Cl ATOM 8 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.734 1.624 1.346 0.00 0.00 +0.239 C ATOM 10 O LIG 1 2.694 1.073 0.803 0.00 0.00 -0.283 OA ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 3540 REMARK Name = DCSD005031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.176 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.230 NA ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.176 A ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.331 A ATOM 5 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.230 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.331 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.821 -0.302 3.640 0.00 0.00 +0.084 N ATOM 8 O LIG 1 2.789 0.665 4.438 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 3.854 -0.996 3.475 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 5 10 ATOM 10 N LIG 1 2.298 0.849 1.075 0.00 0.00 -0.115 N ATOM 11 H LIG 1 3.148 1.053 1.556 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.115 1.200 0.159 0.00 0.00 +0.000 HD ENDBRANCH 5 10 BRANCH 6 13 ATOM 13 N LIG 1 -0.096 0.113 -0.303 0.00 0.00 +0.084 N ATOM 14 O LIG 1 0.299 -0.489 -1.331 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 -0.766 1.172 -0.368 0.00 0.00 -0.576 OA ENDBRANCH 6 13 TORSDOF 3 ENDMDL MODEL 3541 REMARK Name = DCSD003797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.774 -1.301 0.330 0.00 0.00 +0.202 C ATOM 2 O LIG 1 2.116 -2.478 0.265 0.00 0.00 -0.289 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 0.117 -1.556 -1.487 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.855 -0.716 -2.237 0.00 0.00 +0.022 C ATOM 5 C LIG 1 -0.559 0.571 -1.515 0.00 0.00 +0.099 C ATOM 6 N LIG 1 0.344 0.520 -0.587 0.00 0.00 -0.241 NA ATOM 7 C LIG 1 0.740 -0.788 -0.591 0.00 0.00 +0.117 C ENDBRANCH 1 7 BRANCH 1 8 ATOM 8 C LIG 1 2.384 -0.300 1.287 0.00 0.00 +0.180 C BRANCH 8 9 ATOM 9 C LIG 1 3.449 -0.839 2.210 0.00 0.00 +0.325 C ATOM 10 O LIG 1 3.826 -2.001 2.256 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 O LIG 1 3.901 0.179 3.003 0.00 0.00 -0.448 OA BRANCH 11 12 ATOM 12 C LIG 1 4.903 -0.183 3.959 0.00 0.00 +0.209 C ATOM 13 C LIG 1 5.295 1.046 4.752 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 5 ENDMDL MODEL 3542 REMARK Name = DCSD003798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.006 A ATOM 4 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.042 A ATOM 5 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.196 A ATOM 6 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.042 A ATOM 7 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.042 A ATOM 8 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.196 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.042 A ENDROOT BRANCH 5 11 ATOM 11 O LIG 1 5.136 -4.613 -1.072 0.00 0.00 -0.287 OA ATOM 12 H LIG 1 5.599 -3.811 -1.360 0.00 0.00 +0.000 HD ENDBRANCH 5 11 BRANCH 8 13 ATOM 13 O LIG 1 -0.089 0.260 -0.010 0.00 0.00 -0.287 OA ATOM 14 H LIG 1 0.612 0.841 -0.347 0.00 0.00 +0.000 HD ENDBRANCH 8 13 TORSDOF 2 ENDMDL MODEL 3543 REMARK Name = DCSD003799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.117 0.922 1.599 0.00 0.00 +0.108 C ATOM 2 N LIG 1 0.573 0.075 0.816 0.00 0.00 -0.218 N ATOM 3 N LIG 1 0.624 -1.309 0.865 0.00 0.00 -0.127 NA ATOM 4 C LIG 1 -0.120 -1.509 -0.194 0.00 0.00 +0.251 A ATOM 5 C LIG 1 -0.674 -0.368 -0.961 0.00 0.00 +0.158 A ATOM 6 C LIG 1 -0.162 0.603 -0.220 0.00 0.00 +0.123 A ATOM 7 S LIG 1 -0.235 2.304 -0.298 0.00 0.00 -0.066 S ATOM 8 C LIG 1 0.832 2.364 1.217 0.00 0.00 +0.058 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -1.539 -0.379 -2.188 0.00 0.00 +0.394 C ATOM 10 O LIG 1 -1.841 -1.527 -2.635 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 -1.868 0.761 -2.637 0.00 0.00 -0.240 OA ENDBRANCH 5 9 BRANCH 4 12 ATOM 12 O LIG 1 -0.440 -2.723 -0.668 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 0.103 -3.800 0.084 0.00 0.00 +0.254 C ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 3544 REMARK Name = DCSD003800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.028 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.055 A ATOM 3 BR LIG 1 -0.168 0.308 -0.718 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.235 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.173 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.114 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 2.824 -0.273 3.595 0.00 0.00 -0.126 N ATOM 9 H LIG 1 3.026 -0.714 4.471 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.487 0.341 3.162 0.00 0.00 +0.000 HD ENDBRANCH 7 8 BRANCH 6 11 ATOM 11 C LIG 1 0.931 -2.141 4.720 0.00 0.00 +0.361 C ATOM 12 O LIG 1 1.909 -1.937 5.450 0.00 0.00 -0.243 OA BRANCH 11 13 ATOM 13 O LIG 1 -0.100 -2.983 5.036 0.00 0.00 -0.440 OA ATOM 14 C LIG 1 -0.018 -3.659 6.295 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 6 11 TORSDOF 3 ENDMDL MODEL 3545 REMARK Name = DCSD003801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.338 -0.835 -1.675 0.00 0.00 +0.039 A ATOM 2 C LIG 1 -0.247 -0.408 -0.501 0.00 0.00 +0.156 A ATOM 3 O LIG 1 -1.383 -0.938 0.065 0.00 0.00 -0.448 OA ATOM 4 C LIG 1 -1.611 -0.083 1.234 0.00 0.00 +0.323 C ATOM 5 S LIG 1 -1.892 -1.103 2.728 0.00 0.00 -0.011 S ATOM 6 N LIG 1 -0.468 0.805 1.415 0.00 0.00 -0.186 N ATOM 7 H LIG 1 -0.478 1.654 1.959 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.273 0.629 0.259 0.00 0.00 +0.104 A ATOM 9 C LIG 1 1.438 1.263 -0.125 0.00 0.00 +0.031 A ATOM 10 C LIG 1 2.050 0.855 -1.315 0.00 0.00 +0.059 A ATOM 11 CL LIG 1 3.499 1.628 -1.836 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 1.503 -0.185 -2.085 0.00 0.00 +0.015 A ENDROOT TORSDOF 0 ENDMDL MODEL 3546 REMARK Name = DCSD003802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.290 0.162 -2.075 0.00 0.00 +0.012 A ATOM 2 C LIG 1 -0.122 0.108 -0.746 0.00 0.00 +0.094 A ATOM 3 C LIG 1 -1.521 0.372 -0.358 0.00 0.00 +0.283 A ATOM 4 O LIG 1 -2.373 0.652 -1.192 0.00 0.00 -0.265 OA ATOM 5 N LIG 1 -1.758 0.276 1.003 0.00 0.00 -0.193 N ATOM 6 H LIG 1 -2.701 0.445 1.344 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.774 -0.039 1.919 0.00 0.00 +0.144 A ATOM 8 N LIG 1 0.461 -0.275 1.605 0.00 0.00 -0.212 NA ATOM 9 C LIG 1 -1.235 -0.095 3.345 0.00 0.00 +0.074 C ATOM 10 C LIG 1 0.808 -0.203 0.244 0.00 0.00 +0.171 A ATOM 11 N LIG 1 2.107 -0.458 -0.036 0.00 0.00 -0.199 NA ATOM 12 C LIG 1 2.480 -0.399 -1.336 0.00 0.00 +0.224 A ATOM 13 F LIG 1 3.767 -0.651 -1.621 0.00 0.00 -0.183 F ATOM 14 C LIG 1 1.620 -0.097 -2.380 0.00 0.00 +0.050 A ENDROOT TORSDOF 0 ENDMDL MODEL 3547 REMARK Name = DCSD003803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.329 0.041 4.623 0.00 0.00 +0.100 A ATOM 2 N LIG 1 2.211 0.337 3.935 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 2.132 -0.082 2.659 0.00 0.00 +0.102 A ATOM 4 C LIG 1 3.189 -0.804 2.075 0.00 0.00 +0.099 A ATOM 5 N LIG 1 4.297 -1.090 2.780 0.00 0.00 -0.241 NA ATOM 6 C LIG 1 3.072 -1.222 0.751 0.00 0.00 +0.024 A ATOM 7 C LIG 1 1.934 -0.939 -0.002 0.00 0.00 +0.039 A ATOM 8 C LIG 1 0.892 -0.227 0.575 0.00 0.00 +0.150 A ATOM 9 C LIG 1 0.999 0.196 1.899 0.00 0.00 +0.058 A ATOM 10 C LIG 1 4.357 -0.662 4.054 0.00 0.00 +0.118 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 3.512 -0.406 7.030 0.00 0.00 +0.002 A ATOM 12 C LIG 1 3.375 0.507 5.985 0.00 0.00 +0.019 A ATOM 13 C LIG 1 3.283 1.872 6.259 0.00 0.00 +0.002 A ATOM 14 C LIG 1 3.328 2.323 7.578 0.00 0.00 +0.006 A ATOM 15 C LIG 1 3.465 1.410 8.623 0.00 0.00 +0.076 A ATOM 16 C LIG 1 3.557 0.045 8.350 0.00 0.00 +0.006 A BRANCH 15 17 ATOM 17 C LIG 1 3.512 1.880 9.998 0.00 0.00 +0.341 C ATOM 18 O LIG 1 3.631 1.144 10.987 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 O LIG 1 3.409 3.243 10.068 0.00 0.00 -0.441 OA ATOM 20 C LIG 1 3.444 3.829 11.374 0.00 0.00 +0.256 C ENDBRANCH 17 19 ENDBRANCH 15 17 ENDBRANCH 1 12 BRANCH 8 21 ATOM 21 O LIG 1 -0.225 0.057 -0.146 0.00 0.00 -0.424 OA BRANCH 21 22 ATOM 22 C LIG 1 -0.165 1.275 -0.844 0.00 0.00 +0.322 C ATOM 23 O LIG 1 0.779 2.054 -0.841 0.00 0.00 -0.250 OA ATOM 24 C LIG 1 -1.439 1.496 -1.604 0.00 0.00 +0.122 C ENDBRANCH 21 22 ENDBRANCH 8 21 TORSDOF 5 ENDMDL MODEL 3548 REMARK Name = DCSD003804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.020 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.124 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.026 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.081 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 3 7 ATOM 7 S LIG 1 4.175 -2.396 2.904 0.00 0.00 +0.077 S ATOM 8 O LIG 1 4.814 -3.377 2.036 0.00 0.00 -0.152 OA ATOM 9 O LIG 1 3.663 -2.818 4.201 0.00 0.00 -0.152 OA BRANCH 7 10 ATOM 10 N LIG 1 5.255 -1.093 3.141 0.00 0.00 -0.076 NA ATOM 11 H LIG 1 6.015 -0.951 2.464 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 4.809 0.104 3.869 0.00 0.00 +0.136 C ENDBRANCH 7 10 ENDBRANCH 3 7 BRANCH 5 13 ATOM 13 C LIG 1 -0.374 0.121 2.665 0.00 0.00 +0.388 C ATOM 14 O LIG 1 -1.318 0.663 1.976 0.00 0.00 -0.241 OA ATOM 15 O LIG 1 -0.390 0.088 3.953 0.00 0.00 -0.241 OA ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 3549 REMARK Name = DCSD003805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.108 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.227 NA ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.209 A ATOM 4 CL LIG 1 0.929 -2.277 4.954 0.00 0.00 -0.055 Cl ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.333 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.145 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.116 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 2.835 -0.278 3.614 0.00 0.00 +0.085 N ATOM 9 O LIG 1 2.804 0.698 4.399 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 3.869 -0.962 3.435 0.00 0.00 -0.576 OA ENDBRANCH 5 8 BRANCH 6 11 ATOM 11 N LIG 1 2.293 0.850 1.069 0.00 0.00 -0.230 N ATOM 12 H LIG 1 3.222 0.521 0.901 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 1.923 2.186 0.726 0.00 0.00 +0.136 C ENDBRANCH 6 11 BRANCH 7 14 ATOM 14 C LIG 1 -0.109 0.123 -0.335 0.00 0.00 +0.344 C ATOM 15 O LIG 1 0.589 -0.010 -1.347 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 -1.297 0.801 -0.307 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -1.738 1.383 -1.538 0.00 0.00 +0.209 C ATOM 18 C LIG 1 -3.059 2.084 -1.307 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 7 14 TORSDOF 5 ENDMDL MODEL 3550 REMARK Name = DCSD003807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.998 -1.515 3.858 0.00 0.00 +0.077 A ATOM 2 C LIG 1 4.248 -1.690 4.390 0.00 0.00 +0.265 A ATOM 3 O LIG 1 5.181 -1.578 3.410 0.00 0.00 -0.336 OA ATOM 4 N LIG 1 4.548 -1.324 2.200 0.00 0.00 -0.080 NA ATOM 5 C LIG 1 3.244 -1.291 2.493 0.00 0.00 +0.102 A ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 2.236 -1.034 1.402 0.00 0.00 +0.044 C ATOM 7 C LIG 1 1.225 -2.179 1.190 0.00 0.00 +0.006 C ATOM 8 C LIG 1 -0.147 -1.576 1.470 0.00 0.00 +0.000 C ATOM 9 C LIG 1 0.015 -0.115 1.090 0.00 0.00 +0.000 C ATOM 10 C LIG 1 1.391 0.231 1.638 0.00 0.00 +0.006 C ENDBRANCH 5 6 BRANCH 2 11 ATOM 11 N LIG 1 4.678 -1.938 5.643 0.00 0.00 -0.085 N ATOM 12 H LIG 1 5.681 -1.996 5.879 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 4.033 -1.990 6.447 0.00 0.00 +0.000 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3551 REMARK Name = DCSD003808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.859 3.389 1.985 0.00 0.00 +0.088 A ATOM 2 N LIG 1 -1.576 2.191 2.025 0.00 0.00 -0.226 NA ATOM 3 C LIG 1 -1.247 1.289 1.172 0.00 0.00 +0.169 A ATOM 4 N LIG 1 -0.134 1.481 0.146 0.00 0.00 -0.176 N ATOM 5 N LIG 1 -0.007 0.406 -0.601 0.00 0.00 -0.156 NA ATOM 6 C LIG 1 -0.970 -0.461 -0.117 0.00 0.00 +0.158 A ATOM 7 C LIG 1 0.632 2.783 0.108 0.00 0.00 +0.283 A ATOM 8 O LIG 1 1.517 2.937 -0.709 0.00 0.00 -0.265 OA ATOM 9 C LIG 1 -1.745 -0.058 0.905 0.00 0.00 +0.064 A ATOM 10 C LIG 1 0.148 3.727 1.140 0.00 0.00 +0.082 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.145 -1.802 -0.710 0.00 0.00 +0.269 C ATOM 12 O LIG 1 -2.242 -2.067 -1.205 0.00 0.00 -0.268 OA ATOM 13 N LIG 1 -0.060 -2.673 -0.676 0.00 0.00 -0.275 N ATOM 14 C LIG 1 1.259 -2.408 -0.090 0.00 0.00 +0.094 C ATOM 15 C LIG 1 2.353 -2.556 -1.147 0.00 0.00 +0.033 C ATOM 16 C LIG 1 2.272 -3.888 -1.902 0.00 0.00 +0.102 C ATOM 17 C LIG 1 0.846 -4.212 -2.362 0.00 0.00 +0.033 C ATOM 18 C LIG 1 -0.191 -4.009 -1.258 0.00 0.00 +0.094 C BRANCH 16 19 ATOM 19 C LIG 1 2.815 -5.014 -1.070 0.00 0.00 +0.317 C ATOM 20 O LIG 1 2.175 -6.011 -0.766 0.00 0.00 -0.250 OA BRANCH 19 21 ATOM 21 O LIG 1 4.105 -4.742 -0.721 0.00 0.00 -0.449 OA BRANCH 21 22 ATOM 22 C LIG 1 4.748 -5.738 0.079 0.00 0.00 +0.209 C ATOM 23 C LIG 1 6.163 -5.292 0.380 0.00 0.00 +0.051 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 16 19 ENDBRANCH 6 11 BRANCH 1 25 ATOM 24 C LIG 1 -0.360 4.895 3.908 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.277 4.409 2.976 0.00 0.00 +0.018 A ATOM 26 C LIG 1 -2.589 4.884 2.976 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -2.983 5.843 3.908 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -2.066 6.329 4.840 0.00 0.00 +0.058 A ATOM 29 CL LIG 1 -2.552 7.513 5.990 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 -0.754 5.855 4.840 0.00 0.00 +0.011 A ENDBRANCH 1 25 TORSDOF 5 ENDMDL MODEL 3552 REMARK Name = DCSD003809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.102 C ATOM 2 N LIG 1 2.522 -1.946 4.801 0.00 0.00 -0.141 NA ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.689 -1.929 0.597 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.646 -1.951 1.991 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 7 C LIG 1 0.996 -0.186 1.967 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.039 -0.164 0.573 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 0.837 -0.153 4.854 0.00 0.00 +0.019 A ATOM 10 C LIG 1 1.293 1.110 5.229 0.00 0.00 +0.002 A ATOM 11 C LIG 1 0.442 1.988 5.901 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.865 1.602 6.197 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.321 0.338 5.822 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.470 -0.539 5.150 0.00 0.00 +0.002 A ENDBRANCH 1 9 BRANCH 2 15 ATOM 15 N LIG 1 2.486 -1.972 6.148 0.00 0.00 -0.006 N ATOM 16 H LIG 1 3.094 -2.618 6.633 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 1.901 -1.352 6.687 0.00 0.00 +0.000 HD ENDBRANCH 2 15 TORSDOF 3 ENDMDL MODEL 3553 REMARK Name = DCSD003810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.843 -2.847 1.655 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -0.045 -3.758 0.953 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -0.094 -5.199 1.312 0.00 0.00 +0.173 C ATOM 4 O LIG 1 -0.848 -5.596 2.196 0.00 0.00 -0.291 OA ATOM 5 C LIG 1 0.758 -6.164 0.516 0.00 0.00 +0.070 C ATOM 6 C LIG 1 2.007 -5.496 -0.035 0.00 0.00 +0.013 C ATOM 7 C LIG 1 1.640 -4.279 -0.873 0.00 0.00 +0.027 C ATOM 8 C LIG 1 0.787 -3.318 -0.088 0.00 0.00 -0.016 A ATOM 9 C LIG 1 0.786 -1.959 -0.430 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -0.011 -1.052 0.270 0.00 0.00 +0.195 A ATOM 11 C LIG 1 -0.821 -1.495 1.312 0.00 0.00 +0.042 A ENDROOT BRANCH 10 12 ATOM 12 O LIG 1 0.003 0.267 -0.068 0.00 0.00 -0.287 OA ATOM 13 H LIG 1 0.613 0.418 -0.808 0.00 0.00 +0.000 HD ENDBRANCH 10 12 TORSDOF 1 ENDMDL MODEL 3554 REMARK Name = DCSD003811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.298 1.996 1.367 0.00 0.00 +0.122 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.297 3.046 1.644 0.00 0.00 -0.062 NA ATOM 3 H LIG 1 1.994 3.158 0.897 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 S LIG 1 0.785 4.483 2.429 0.00 0.00 +0.152 S ATOM 5 O LIG 1 0.268 4.111 3.733 0.00 0.00 -0.135 OA ATOM 6 O LIG 1 1.831 5.483 2.320 0.00 0.00 -0.135 OA BRANCH 4 7 ATOM 7 N LIG 1 -0.546 4.925 1.448 0.00 0.00 -0.009 N ATOM 8 H LIG 1 -1.467 4.555 1.716 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.494 5.761 0.291 0.00 0.00 +0.444 C ATOM 10 O LIG 1 0.537 6.267 -0.137 0.00 0.00 -0.223 OA BRANCH 9 11 ATOM 11 O LIG 1 -1.728 5.917 -0.272 0.00 0.00 -0.428 OA ATOM 12 C LIG 1 -1.780 6.738 -1.444 0.00 0.00 +0.257 C ENDBRANCH 9 11 ENDBRANCH 4 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 13 ATOM 13 C LIG 1 0.947 0.603 1.463 0.00 0.00 +0.046 C BRANCH 13 17 ATOM 14 C LIG 1 -1.417 -2.392 -0.549 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.043 -1.323 0.092 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -1.278 -0.355 0.743 0.00 0.00 -0.004 A ATOM 17 C LIG 1 0.113 -0.455 0.752 0.00 0.00 -0.021 A ATOM 18 C LIG 1 0.739 -1.523 0.110 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.025 -2.492 -0.541 0.00 0.00 -0.000 A ENDBRANCH 13 17 BRANCH 13 20 ATOM 20 C LIG 1 1.204 0.243 2.945 0.00 0.00 +0.032 C BRANCH 20 21 ATOM 21 C LIG 1 2.033 -1.000 3.108 0.00 0.00 -0.026 C ATOM 22 C LIG 1 1.652 -2.065 3.823 0.00 0.00 -0.005 C ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 1 13 TORSDOF 8 ENDMDL MODEL 3555 REMARK Name = DCSD003812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.196 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.001 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.007 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.035 A ATOM 9 BR LIG 1 3.634 -7.104 -0.153 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.042 A ENDROOT BRANCH 5 12 ATOM 12 O LIG 1 -0.090 0.260 -0.012 0.00 0.00 -0.287 OA ATOM 13 H LIG 1 0.610 0.841 -0.348 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 1 ENDMDL MODEL 3556 REMARK Name = DCSD003813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.008 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.172 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.172 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.770 -1.105 4.037 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 2.867 -1.731 4.698 0.00 0.00 +0.253 C ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.468 OA ATOM 10 C LIG 1 -1.311 0.666 1.790 0.00 0.00 +0.253 C ENDBRANCH 5 9 BRANCH 2 11 ATOM 11 C LIG 1 4.073 -2.246 -0.112 0.00 0.00 +0.141 C BRANCH 11 12 ATOM 12 C LIG 1 5.166 -1.199 -0.322 0.00 0.00 +0.369 C ATOM 13 O LIG 1 5.430 -0.932 -1.529 0.00 0.00 -0.245 OA ATOM 14 O LIG 1 5.666 -0.724 0.737 0.00 0.00 -0.245 OA ENDBRANCH 11 12 ENDBRANCH 2 11 TORSDOF 4 ENDMDL MODEL 3557 REMARK Name = DCSD003814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.082 -0.611 -0.592 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.745 -1.351 -1.364 0.00 0.00 +0.000 C ATOM 3 O LIG 1 0.714 -1.632 -2.594 0.00 0.00 -1.000 OA ATOM 4 C LIG 1 1.948 -1.981 -0.686 0.00 0.00 -1.000 C ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.083 -0.355 0.878 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 0.932 0.883 1.126 0.00 0.00 +0.000 C ATOM 7 O LIG 1 1.343 1.611 0.223 0.00 0.00 +0.000 OA ATOM 8 C LIG 1 1.236 1.196 2.569 0.00 0.00 +0.000 C ENDBRANCH 5 6 ENDBRANCH 1 5 TORSDOF 2 ENDMDL MODEL 3558 REMARK Name = DCSD003815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.001 A ATOM 2 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.018 A ATOM 3 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.089 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.020 A ATOM 5 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.003 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.042 A ATOM 8 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.196 A ATOM 9 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 2.468 -0.275 -0.821 0.00 0.00 -0.128 N ATOM 12 H LIG 1 3.382 -0.483 -1.159 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.079 0.642 -0.881 0.00 0.00 +0.000 HD ENDBRANCH 3 11 BRANCH 8 14 ATOM 14 O LIG 1 5.136 -4.615 -1.071 0.00 0.00 -0.287 OA ATOM 15 H LIG 1 5.600 -3.813 -1.360 0.00 0.00 +0.000 HD ENDBRANCH 8 14 TORSDOF 2 ENDMDL MODEL 3559 REMARK Name = DCSD003816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.257 -2.016 0.712 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.355 -3.112 1.321 0.00 0.00 +0.141 A ATOM 3 O LIG 1 -0.427 -4.219 1.534 0.00 0.00 -0.475 OA ATOM 4 C LIG 1 0.059 -5.037 2.601 0.00 0.00 +0.213 C ATOM 5 C LIG 1 1.492 -5.473 2.359 0.00 0.00 +0.117 C ATOM 6 C LIG 1 2.364 -4.253 2.223 0.00 0.00 +0.180 C ATOM 7 O LIG 1 3.555 -4.259 2.507 0.00 0.00 -0.291 OA ATOM 8 C LIG 1 1.712 -3.054 1.654 0.00 0.00 +0.069 A ATOM 9 C LIG 1 2.450 -1.893 1.411 0.00 0.00 +0.013 A ATOM 10 C LIG 1 1.827 -0.793 0.820 0.00 0.00 +0.035 A ATOM 11 BR LIG 1 2.816 0.782 0.482 0.00 0.00 -0.049 Br ATOM 12 C LIG 1 0.478 -0.856 0.467 0.00 0.00 +0.010 A ENDROOT TORSDOF 0 ENDMDL MODEL 3560 REMARK Name = DCSD003817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.032 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.167 A ATOM 5 F LIG 1 1.759 -1.098 4.014 0.00 0.00 -0.202 F ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.167 A ATOM 7 F LIG 1 -0.272 0.068 2.601 0.00 0.00 -0.202 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.032 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.046 -2.228 -0.093 0.00 0.00 +0.007 C ATOM 10 C LIG 1 4.043 -2.614 -1.389 0.00 0.00 +0.086 C BRANCH 10 11 ATOM 11 C LIG 1 5.271 -3.250 -2.057 0.00 0.00 +0.388 C ATOM 12 O LIG 1 5.160 -3.577 -3.272 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 6.269 -3.373 -1.287 0.00 0.00 -0.240 OA ENDBRANCH 10 11 ENDBRANCH 2 9 TORSDOF 2 ENDMDL MODEL 3561 REMARK Name = DCSD003818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 2.817 1.034 0.463 0.00 0.00 +0.005 S ATOM 2 O LIG 1 2.643 2.466 0.344 0.00 0.00 -0.168 OA ATOM 3 O LIG 1 3.674 0.298 -0.442 0.00 0.00 -0.168 OA ENDROOT BRANCH 1 11 ATOM 4 C LIG 1 -0.013 -1.708 0.191 0.00 0.00 +0.089 C ATOM 5 C LIG 1 -1.201 -0.929 -0.160 0.00 0.00 +0.225 C ATOM 6 N LIG 1 -2.357 -1.452 -0.344 0.00 0.00 -0.177 N ATOM 7 C LIG 1 -2.579 -2.916 -0.212 0.00 0.00 +0.403 C ATOM 8 C LIG 1 -3.539 -0.623 -0.701 0.00 0.00 +0.403 C ATOM 9 C LIG 1 -1.100 0.557 -0.321 0.00 0.00 +0.089 C ATOM 10 C LIG 1 0.265 1.136 -0.099 0.00 0.00 +0.104 C ATOM 11 N LIG 1 1.260 0.381 0.206 0.00 0.00 -0.222 N ATOM 12 C LIG 1 1.119 -1.015 0.349 0.00 0.00 +0.104 C ENDBRANCH 1 11 BRANCH 1 13 ATOM 13 N LIG 1 3.217 0.624 2.068 0.00 0.00 -0.456 N ATOM 14 H LIG 1 3.703 -0.269 2.220 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 2.933 1.419 3.220 0.00 0.00 +0.242 C ATOM 16 O LIG 1 2.360 2.501 3.170 0.00 0.00 -0.272 OA BRANCH 15 17 ATOM 17 O LIG 1 3.374 0.823 4.366 0.00 0.00 -0.468 OA BRANCH 17 18 ATOM 18 C LIG 1 3.131 1.546 5.578 0.00 0.00 +0.135 C ATOM 19 C LIG 1 3.848 2.893 5.492 0.00 0.00 +0.044 C ATOM 20 C LIG 1 3.689 0.713 6.730 0.00 0.00 +0.044 C ATOM 21 C LIG 1 1.624 1.740 5.734 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 3562 REMARK Name = DCSD003819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.151 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.302 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.105 A ATOM 4 BR LIG 1 4.258 -2.446 3.039 0.00 0.00 -0.043 Br ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.105 A ATOM 7 BR LIG 1 -0.677 0.280 2.929 0.00 0.00 -0.043 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.302 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 4.002 -2.206 -0.118 0.00 0.00 +0.082 N ATOM 10 O LIG 1 3.930 -3.410 -0.458 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 4.992 -1.490 -0.396 0.00 0.00 -0.576 OA ENDBRANCH 2 9 BRANCH 8 12 ATOM 12 N LIG 1 -0.230 0.132 -0.212 0.00 0.00 +0.082 N ATOM 13 O LIG 1 -0.141 1.346 -0.510 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -1.199 -0.577 -0.572 0.00 0.00 -0.576 OA ENDBRANCH 8 12 TORSDOF 2 ENDMDL MODEL 3563 REMARK Name = DCSD003820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.366 2.603 5.457 0.00 0.00 +0.151 A ATOM 2 O LIG 1 2.432 2.226 4.703 0.00 0.00 -0.453 OA ATOM 3 C LIG 1 2.036 2.289 3.400 0.00 0.00 +0.152 A ATOM 4 C LIG 1 0.712 2.708 3.319 0.00 0.00 +0.044 A ATOM 5 C LIG 1 0.125 2.834 2.048 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.897 2.533 0.917 0.00 0.00 +0.047 A ATOM 7 C LIG 1 2.224 2.115 1.042 0.00 0.00 +0.289 A ATOM 8 C LIG 1 2.829 1.983 2.295 0.00 0.00 +0.112 A ATOM 9 C LIG 1 0.288 2.908 4.659 0.00 0.00 +0.113 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.459 3.778 7.608 0.00 0.00 +0.005 A ATOM 11 C LIG 1 1.596 2.599 6.876 0.00 0.00 +0.035 A ATOM 12 C LIG 1 1.958 1.416 7.520 0.00 0.00 +0.005 A ATOM 13 C LIG 1 2.182 1.411 8.897 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.045 2.591 9.629 0.00 0.00 +0.140 A ATOM 15 F LIG 1 2.261 2.587 10.951 0.00 0.00 -0.204 F ATOM 16 C LIG 1 1.683 3.774 8.985 0.00 0.00 +0.030 A ENDBRANCH 1 11 BRANCH 6 17 ATOM 17 C LIG 1 0.259 2.673 -0.429 0.00 0.00 +0.028 C ATOM 18 C LIG 1 -1.232 2.564 -0.555 0.00 0.00 +0.005 C ATOM 19 C LIG 1 -0.352 1.470 -1.085 0.00 0.00 +0.005 C ENDBRANCH 6 17 BRANCH 7 20 ATOM 20 N LIG 1 3.000 1.814 -0.114 0.00 0.00 +0.081 N ATOM 21 O LIG 1 3.662 2.730 -0.653 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 2.995 0.641 -0.555 0.00 0.00 -0.576 OA ENDBRANCH 7 20 BRANCH 9 23 ATOM 23 C LIG 1 -0.997 3.341 5.130 0.00 0.00 +0.344 C ATOM 24 O LIG 1 -1.308 3.498 6.329 0.00 0.00 -0.245 OA BRANCH 23 25 ATOM 25 O LIG 1 -1.879 3.574 4.100 0.00 0.00 -0.441 OA ATOM 26 C LIG 1 -3.198 4.013 4.443 0.00 0.00 +0.256 C ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 5 ENDMDL MODEL 3564 REMARK Name = DCSD003821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.370 2.615 5.457 0.00 0.00 +0.151 A ATOM 2 O LIG 1 2.431 2.225 4.704 0.00 0.00 -0.453 OA ATOM 3 C LIG 1 2.035 2.286 3.401 0.00 0.00 +0.147 A ATOM 4 C LIG 1 0.715 2.717 3.319 0.00 0.00 +0.043 A ATOM 5 C LIG 1 0.127 2.844 2.049 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.895 2.531 0.918 0.00 0.00 -0.006 A ATOM 7 C LIG 1 2.218 2.101 1.043 0.00 0.00 +0.090 A ATOM 8 C LIG 1 2.823 1.968 2.296 0.00 0.00 +0.055 A ATOM 9 C LIG 1 0.294 2.927 4.659 0.00 0.00 +0.113 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.478 3.800 7.602 0.00 0.00 +0.005 A ATOM 11 C LIG 1 1.603 2.615 6.875 0.00 0.00 +0.035 A ATOM 12 C LIG 1 1.953 1.432 7.525 0.00 0.00 +0.005 A ATOM 13 C LIG 1 2.179 1.433 8.901 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.055 2.617 9.628 0.00 0.00 +0.140 A ATOM 15 F LIG 1 2.273 2.617 10.950 0.00 0.00 -0.204 F ATOM 16 C LIG 1 1.704 3.800 8.979 0.00 0.00 +0.030 A ENDBRANCH 1 11 BRANCH 6 17 ATOM 17 C LIG 1 0.262 2.667 -0.429 0.00 0.00 +0.024 C ATOM 18 C LIG 1 0.920 3.523 -1.472 0.00 0.00 +0.005 C ATOM 19 C LIG 1 -0.356 3.976 -0.826 0.00 0.00 +0.005 C ENDBRANCH 6 17 BRANCH 7 20 ATOM 20 N LIG 1 2.990 1.785 -0.121 0.00 0.00 -0.101 N ATOM 21 H LIG 1 3.841 2.359 -0.230 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 S LIG 1 3.179 0.127 -0.542 0.00 0.00 +0.075 S ATOM 23 O LIG 1 2.192 -0.696 0.129 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 4.590 -0.204 -0.468 0.00 0.00 -0.153 OA ATOM 25 C LIG 1 2.754 0.191 -2.268 0.00 0.00 +0.202 C ENDBRANCH 20 22 ENDBRANCH 7 20 BRANCH 9 26 ATOM 26 C LIG 1 -0.986 3.375 5.129 0.00 0.00 +0.344 C ATOM 27 O LIG 1 -1.294 3.541 6.329 0.00 0.00 -0.245 OA BRANCH 26 28 ATOM 28 O LIG 1 -1.866 3.613 4.100 0.00 0.00 -0.441 OA ATOM 29 C LIG 1 -3.180 4.067 4.443 0.00 0.00 +0.256 C ENDBRANCH 26 28 ENDBRANCH 9 26 TORSDOF 6 ENDMDL MODEL 3565 REMARK Name = DCSD003822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.192 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.042 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.743 -1.090 4.037 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 0.933 -0.652 4.342 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 3 9 ATOM 9 C LIG 1 3.996 -2.292 2.757 0.00 0.00 +0.139 C BRANCH 9 10 ATOM 10 C LIG 1 4.948 -1.295 3.387 0.00 0.00 +0.322 C ATOM 11 O LIG 1 4.821 -0.079 3.341 0.00 0.00 -0.250 OA BRANCH 10 12 ATOM 12 O LIG 1 5.960 -1.969 4.010 0.00 0.00 -0.444 OA ATOM 13 C LIG 1 6.941 -1.150 4.655 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 4 ENDMDL MODEL 3566 REMARK Name = DCSD003823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.044 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.044 A ATOM 4 BR LIG 1 4.262 -2.446 3.030 0.00 0.00 -0.049 Br ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.082 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 4.024 -2.217 -0.144 0.00 0.00 +0.342 C ATOM 9 O LIG 1 4.348 -3.408 -0.091 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 O LIG 1 4.655 -1.282 -0.916 0.00 0.00 -0.441 OA ATOM 11 C LIG 1 5.759 -1.737 -1.706 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 5 8 BRANCH 1 12 ATOM 12 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.313 0.666 1.814 0.00 0.00 +0.232 C BRANCH 13 17 ATOM 14 C LIG 1 -4.306 2.341 4.391 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -3.223 3.119 3.983 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -2.249 2.574 3.145 0.00 0.00 -0.001 A ATOM 17 C LIG 1 -2.360 1.252 2.715 0.00 0.00 +0.021 A ATOM 18 C LIG 1 -3.444 0.474 3.123 0.00 0.00 -0.001 A ATOM 19 C LIG 1 -4.417 1.019 3.961 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 5 ENDMDL MODEL 3567 REMARK Name = DCSD003824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.011 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.081 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 6 I LIG 1 -0.886 0.396 2.898 0.00 0.00 -0.042 I ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.094 C ATOM 9 BR LIG 1 3.937 -4.182 -0.032 0.00 0.00 -0.076 Br ENDBRANCH 2 8 BRANCH 4 10 ATOM 10 C LIG 1 1.815 -1.134 4.133 0.00 0.00 +0.342 C ATOM 11 O LIG 1 1.802 -0.141 4.868 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 1.844 -2.425 4.583 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 1.860 -2.611 6.002 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 4 10 TORSDOF 3 ENDMDL MODEL 3568 REMARK Name = DCSD003825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.232 -0.973 -0.131 0.00 0.00 +0.107 A ATOM 2 N LIG 1 2.065 0.401 -0.018 0.00 0.00 -0.165 NA ATOM 3 N LIG 1 0.741 0.603 0.035 0.00 0.00 -0.227 N ATOM 4 C LIG 1 0.047 1.882 0.157 0.00 0.00 +0.116 C ATOM 5 C LIG 1 -1.472 1.751 0.188 0.00 0.00 +0.081 C ATOM 6 C LIG 1 -2.094 0.544 0.105 0.00 0.00 -0.005 C ATOM 7 C LIG 1 -1.297 -0.678 -0.019 0.00 0.00 +0.016 C ATOM 8 C LIG 1 0.037 -0.608 -0.048 0.00 0.00 +0.088 A ATOM 9 C LIG 1 1.051 -1.623 -0.163 0.00 0.00 +0.092 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 4.007 -2.473 0.732 0.00 0.00 +0.004 A ATOM 11 C LIG 1 3.578 -1.547 -0.220 0.00 0.00 +0.020 A ATOM 12 C LIG 1 4.431 -1.167 -1.257 0.00 0.00 +0.004 A ATOM 13 C LIG 1 5.712 -1.713 -1.342 0.00 0.00 +0.030 A ATOM 14 C LIG 1 6.140 -2.638 -0.390 0.00 0.00 +0.140 A ATOM 15 F LIG 1 7.371 -3.161 -0.471 0.00 0.00 -0.204 F ATOM 16 C LIG 1 5.288 -3.018 0.646 0.00 0.00 +0.030 A ENDBRANCH 1 11 BRANCH 9 17 ATOM 17 C LIG 1 0.813 -3.051 -0.323 0.00 0.00 +0.268 C ATOM 18 O LIG 1 0.224 -3.706 0.544 0.00 0.00 -0.268 OA ATOM 19 N LIG 1 1.310 -3.562 -1.514 0.00 0.00 -0.200 N ATOM 20 H LIG 1 1.778 -2.925 -2.152 0.00 0.00 +0.000 HD ATOM 21 C LIG 1 1.196 -4.951 -1.895 0.00 0.00 +0.139 C ENDBRANCH 9 17 BRANCH 5 22 ATOM 22 N LIG 1 -2.134 2.945 0.306 0.00 0.00 -0.234 N ATOM 23 H LIG 1 -3.122 2.902 0.330 0.00 0.00 +0.000 HD ATOM 24 C LIG 1 -1.403 4.176 0.387 0.00 0.00 +0.136 C ENDBRANCH 5 22 BRANCH 6 25 ATOM 25 C LIG 1 -3.568 0.354 0.130 0.00 0.00 +0.024 C ATOM 26 C LIG 1 -4.410 1.093 -0.869 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -4.220 -0.390 -0.997 0.00 0.00 +0.005 C ENDBRANCH 6 25 TORSDOF 4 ENDMDL MODEL 3569 REMARK Name = DCSD003826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.232 -0.973 -0.131 0.00 0.00 +0.107 A ATOM 2 N LIG 1 2.065 0.401 -0.018 0.00 0.00 -0.165 NA ATOM 3 N LIG 1 0.741 0.603 0.035 0.00 0.00 -0.227 N ATOM 4 C LIG 1 0.047 1.882 0.157 0.00 0.00 +0.118 C ATOM 5 C LIG 1 -1.472 1.751 0.188 0.00 0.00 +0.106 C ATOM 6 C LIG 1 -2.094 0.544 0.105 0.00 0.00 -0.003 C ATOM 7 C LIG 1 -1.297 -0.678 -0.019 0.00 0.00 +0.017 C ATOM 8 C LIG 1 0.037 -0.608 -0.048 0.00 0.00 +0.089 A ATOM 9 C LIG 1 1.051 -1.623 -0.163 0.00 0.00 +0.094 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.954 -2.274 -1.350 0.00 0.00 +0.004 A ATOM 11 C LIG 1 3.578 -1.547 -0.220 0.00 0.00 +0.020 A ATOM 12 C LIG 1 4.484 -1.367 0.826 0.00 0.00 +0.004 A ATOM 13 C LIG 1 5.765 -1.912 0.741 0.00 0.00 +0.030 A ATOM 14 C LIG 1 6.140 -2.639 -0.389 0.00 0.00 +0.140 A ATOM 15 F LIG 1 7.370 -3.164 -0.469 0.00 0.00 -0.204 F ATOM 16 C LIG 1 5.235 -2.819 -1.435 0.00 0.00 +0.030 A ENDBRANCH 1 11 BRANCH 9 17 ATOM 17 C LIG 1 0.813 -3.051 -0.323 0.00 0.00 +0.287 C ATOM 18 O LIG 1 0.156 -3.505 -1.264 0.00 0.00 -0.267 OA ATOM 19 N LIG 1 1.385 -3.825 0.665 0.00 0.00 -0.084 N ATOM 20 H LIG 1 1.299 -4.837 0.678 0.00 0.00 +0.000 HD ATOM 21 H LIG 1 1.910 -3.368 1.404 0.00 0.00 +0.000 HD ENDBRANCH 9 17 BRANCH 6 22 ATOM 22 C LIG 1 -3.568 0.354 0.130 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -4.410 1.093 -0.869 0.00 0.00 +0.005 C ATOM 24 C LIG 1 -4.220 -0.390 -0.997 0.00 0.00 +0.005 C ENDBRANCH 6 22 BRANCH 5 25 ATOM 25 N LIG 1 -2.134 2.945 0.306 0.00 0.00 -0.099 N ATOM 26 H LIG 1 -1.964 3.623 -0.450 0.00 0.00 +0.000 HD BRANCH 25 27 ATOM 27 S LIG 1 -2.372 3.492 1.902 0.00 0.00 +0.075 S ATOM 28 O LIG 1 -1.279 4.367 2.278 0.00 0.00 -0.153 OA ATOM 29 O LIG 1 -2.769 2.382 2.747 0.00 0.00 -0.153 OA ATOM 30 C LIG 1 -3.809 4.505 1.655 0.00 0.00 +0.202 C ENDBRANCH 25 27 ENDBRANCH 5 25 TORSDOF 5 ENDMDL MODEL 3570 REMARK Name = DCSD003827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.730 -2.748 7.115 0.00 0.00 +0.133 S ATOM 2 O LIG 1 -2.887 -3.074 6.304 0.00 0.00 -0.140 OA ATOM 3 O LIG 1 -1.747 -1.639 8.050 0.00 0.00 -0.140 OA ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 -2.120 -6.101 9.338 0.00 0.00 -0.007 A ATOM 5 C LIG 1 -2.405 -4.951 8.602 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -3.835 -4.552 8.429 0.00 0.00 +0.032 C ATOM 7 C LIG 1 -1.367 -4.202 8.048 0.00 0.00 +0.128 A ATOM 8 C LIG 1 -0.044 -4.603 8.229 0.00 0.00 -0.003 A ATOM 9 C LIG 1 1.094 -3.828 7.650 0.00 0.00 +0.032 C ATOM 10 C LIG 1 0.242 -5.753 8.965 0.00 0.00 -0.007 A ATOM 11 C LIG 1 -0.796 -6.502 9.520 0.00 0.00 -0.022 A ATOM 12 C LIG 1 -0.490 -7.733 10.305 0.00 0.00 +0.031 C ENDBRANCH 1 7 BRANCH 1 13 ATOM 13 O LIG 1 -0.431 -2.565 6.141 0.00 0.00 -0.093 OA BRANCH 13 14 ATOM 14 N LIG 1 -0.539 -1.439 5.309 0.00 0.00 +0.003 N ATOM 15 H LIG 1 -1.347 -0.828 5.333 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 0.513 -1.220 4.463 0.00 0.00 +0.449 C ATOM 17 O LIG 1 1.518 -1.917 4.381 0.00 0.00 -0.222 OA BRANCH 16 18 ATOM 18 O LIG 1 0.281 -0.102 3.709 0.00 0.00 -0.439 OA BRANCH 18 19 ATOM 19 C LIG 1 1.304 0.245 2.775 0.00 0.00 +0.138 C ATOM 20 C LIG 1 2.597 0.510 3.544 0.00 0.00 +0.044 C ATOM 21 C LIG 1 0.848 1.504 2.040 0.00 0.00 +0.044 C ATOM 22 C LIG 1 1.481 -0.915 1.796 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 3571 REMARK Name = DCSD003828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.149 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.219 N ATOM 3 C LIG 1 -4.522 -2.205 -0.336 0.00 0.00 +0.255 C ATOM 4 O LIG 1 -5.132 -2.216 -1.390 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -3.392 -1.321 -0.055 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -2.953 -1.579 1.236 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -1.893 -0.899 1.797 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -1.269 0.072 1.007 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -1.715 0.335 -0.304 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -2.792 -0.367 -0.852 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -3.797 -2.633 1.798 0.00 0.00 +0.255 C ATOM 12 O LIG 1 -3.671 -3.084 2.921 0.00 0.00 -0.270 OA ENDBRANCH 1 2 BRANCH 1 13 ATOM 13 C LIG 1 -7.002 -3.335 1.471 0.00 0.00 +0.227 C BRANCH 13 14 ATOM 14 O LIG 1 -6.758 -2.765 2.751 0.00 0.00 -0.473 OA BRANCH 14 19 ATOM 15 C LIG 1 -7.788 0.382 4.260 0.00 0.00 +0.152 A ATOM 16 N LIG 1 -9.043 0.560 3.789 0.00 0.00 -0.233 NA ATOM 17 C LIG 1 -9.516 -0.401 2.964 0.00 0.00 +0.103 A ATOM 18 C LIG 1 -8.797 -1.524 2.589 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -7.509 -1.672 3.093 0.00 0.00 +0.142 A ATOM 20 C LIG 1 -6.988 -0.705 3.945 0.00 0.00 +0.067 A BRANCH 15 21 ATOM 21 C LIG 1 -7.324 1.415 5.127 0.00 0.00 +0.120 C ATOM 22 N LIG 1 -6.946 2.256 5.832 0.00 0.00 -0.189 NA ENDBRANCH 15 21 ENDBRANCH 14 19 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 3572 REMARK Name = DCSD003829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.769 -0.328 0.234 0.00 0.00 +0.146 C ATOM 2 N LIG 1 0.429 0.052 0.160 0.00 0.00 -0.266 N ATOM 3 C LIG 1 1.321 -0.268 1.231 0.00 0.00 +0.112 C ATOM 4 C LIG 1 0.439 -1.285 1.982 0.00 0.00 +0.033 C ATOM 5 C LIG 1 0.474 0.802 -1.133 0.00 0.00 +0.369 C ATOM 6 O LIG 1 1.494 1.327 -1.539 0.00 0.00 -0.243 OA ATOM 7 N LIG 1 -0.820 0.710 -1.620 0.00 0.00 -0.088 NA ATOM 8 N LIG 1 -1.555 0.044 -0.808 0.00 0.00 -0.130 NA ATOM 9 C LIG 1 -1.013 -1.053 1.492 0.00 0.00 +0.068 C ENDROOT TORSDOF 0 ENDMDL MODEL 3573 REMARK Name = DCSD003830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.092 -3.136 -0.633 0.00 0.00 +0.039 A ATOM 2 C LIG 1 6.448 -3.077 -0.954 0.00 0.00 +0.168 A ATOM 3 F LIG 1 7.028 -4.095 -1.603 0.00 0.00 -0.202 F ATOM 4 C LIG 1 7.201 -1.958 -0.597 0.00 0.00 +0.170 A ATOM 5 F LIG 1 8.503 -1.901 -0.904 0.00 0.00 -0.202 F ATOM 6 C LIG 1 6.597 -0.898 0.080 0.00 0.00 +0.062 A ATOM 7 C LIG 1 5.241 -0.957 0.400 0.00 0.00 +0.147 A ATOM 8 F LIG 1 4.671 0.068 1.050 0.00 0.00 -0.204 F ATOM 9 C LIG 1 4.488 -2.076 0.043 0.00 0.00 +0.085 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 3.043 -2.143 0.382 0.00 0.00 +0.267 C ATOM 11 O LIG 1 2.288 -2.793 -0.336 0.00 0.00 -0.268 OA ATOM 12 N LIG 1 2.663 -1.464 1.527 0.00 0.00 -0.203 N ATOM 13 H LIG 1 3.352 -1.000 2.107 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 1.294 -1.456 2.003 0.00 0.00 +0.096 C BRANCH 14 15 ATOM 15 C LIG 1 1.233 -2.077 3.406 0.00 0.00 +0.022 C ATOM 16 C LIG 1 1.745 -3.512 3.438 0.00 0.00 +0.002 C ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 0.772 -0.012 2.029 0.00 0.00 +0.022 C ATOM 18 C LIG 1 0.813 0.656 0.660 0.00 0.00 +0.002 C ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 9 10 TORSDOF 4 ENDMDL MODEL 3574 REMARK Name = DCSD003831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.718 1.389 0.308 0.00 0.00 -0.173 N ATOM 2 H LIG 1 -0.226 1.736 1.128 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.271 0.156 -0.194 0.00 0.00 +0.271 C ATOM 4 O LIG 1 -0.771 -0.393 -1.185 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.085 A ATOM 6 C LIG 1 1.726 0.329 1.248 0.00 0.00 +0.147 A ATOM 7 F LIG 1 1.628 1.666 1.220 0.00 0.00 -0.204 F ATOM 8 C LIG 1 2.759 -0.269 1.971 0.00 0.00 +0.062 A ATOM 9 C LIG 1 2.872 -1.659 2.006 0.00 0.00 +0.170 A ATOM 10 F LIG 1 3.863 -2.233 2.701 0.00 0.00 -0.202 F ATOM 11 C LIG 1 1.952 -2.451 1.319 0.00 0.00 +0.168 A ATOM 12 F LIG 1 2.059 -3.785 1.354 0.00 0.00 -0.202 F ATOM 13 C LIG 1 0.919 -1.853 0.597 0.00 0.00 +0.039 A ENDBRANCH 3 5 BRANCH 1 16 ATOM 14 C LIG 1 -3.527 2.623 -1.779 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -2.496 1.816 -1.298 0.00 0.00 +0.019 A ATOM 16 C LIG 1 -1.765 2.211 -0.178 0.00 0.00 +0.101 A ATOM 17 C LIG 1 -2.065 3.414 0.462 0.00 0.00 +0.155 A ATOM 18 F LIG 1 -1.369 3.804 1.539 0.00 0.00 -0.203 F ATOM 19 C LIG 1 -3.096 4.221 -0.019 0.00 0.00 +0.031 A ATOM 20 C LIG 1 -3.827 3.825 -1.140 0.00 0.00 +0.002 A ENDBRANCH 1 16 TORSDOF 2 ENDMDL MODEL 3575 REMARK Name = DCSD003832 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.718 1.389 0.308 0.00 0.00 -0.176 N ATOM 2 H LIG 1 -1.060 0.523 0.718 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.673 1.574 0.346 0.00 0.00 +0.271 C ATOM 4 O LIG 1 1.236 2.578 -0.113 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.426 0.475 0.930 0.00 0.00 +0.085 A ATOM 6 C LIG 1 0.850 -0.320 1.922 0.00 0.00 +0.147 A ATOM 7 F LIG 1 -0.399 -0.081 2.346 0.00 0.00 -0.204 F ATOM 8 C LIG 1 1.576 -1.372 2.480 0.00 0.00 +0.062 A ATOM 9 C LIG 1 2.876 -1.630 2.047 0.00 0.00 +0.170 A ATOM 10 F LIG 1 3.573 -2.641 2.583 0.00 0.00 -0.202 F ATOM 11 C LIG 1 3.452 -0.835 1.056 0.00 0.00 +0.168 A ATOM 12 F LIG 1 4.700 -1.083 0.639 0.00 0.00 -0.202 F ATOM 13 C LIG 1 2.726 0.217 0.497 0.00 0.00 +0.039 A ENDBRANCH 3 5 BRANCH 1 18 ATOM 14 C LIG 1 -3.655 3.950 -1.277 0.00 0.00 -0.001 A ATOM 15 C LIG 1 -2.651 3.445 -2.103 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -1.677 2.596 -1.577 0.00 0.00 -0.007 A ATOM 17 C LIG 1 -0.614 2.071 -2.487 0.00 0.00 +0.032 C ATOM 18 C LIG 1 -1.708 2.251 -0.226 0.00 0.00 +0.066 A ATOM 19 C LIG 1 -2.712 2.756 0.600 0.00 0.00 -0.007 A ATOM 20 C LIG 1 -2.772 2.405 2.051 0.00 0.00 +0.032 C ATOM 21 C LIG 1 -3.686 3.605 0.074 0.00 0.00 -0.003 A ENDBRANCH 1 18 TORSDOF 2 ENDMDL MODEL 3576 REMARK Name = DCSD003833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.917 -2.325 -1.109 0.00 0.00 +0.038 A ATOM 2 C LIG 1 6.258 -2.209 -1.474 0.00 0.00 +0.158 A ATOM 3 F LIG 1 6.588 -2.254 -2.773 0.00 0.00 -0.203 F ATOM 4 C LIG 1 7.237 -2.047 -0.493 0.00 0.00 +0.117 A ATOM 5 C LIG 1 6.874 -2.002 0.853 0.00 0.00 +0.051 A ATOM 6 C LIG 1 5.533 -2.118 1.218 0.00 0.00 +0.146 A ATOM 7 F LIG 1 5.196 -2.073 2.515 0.00 0.00 -0.204 F ATOM 8 C LIG 1 4.554 -2.280 0.237 0.00 0.00 +0.085 A ENDROOT BRANCH 4 9 ATOM 9 N LIG 1 8.576 -1.930 -0.854 0.00 0.00 -0.177 N ATOM 10 N LIG 1 8.971 -1.970 -2.159 0.00 0.00 -0.148 NA ATOM 11 C LIG 1 10.371 -1.820 -2.087 0.00 0.00 +0.144 A ATOM 12 N LIG 1 10.988 -1.686 -0.953 0.00 0.00 -0.265 N ATOM 13 C LIG 1 12.358 -1.518 -0.509 0.00 0.00 +0.136 C ATOM 14 C LIG 1 9.818 -1.749 -0.008 0.00 0.00 +0.352 A ATOM 15 O LIG 1 9.861 -1.670 1.202 0.00 0.00 -0.244 OA BRANCH 11 16 ATOM 16 C LIG 1 11.166 -1.816 -3.351 0.00 0.00 +0.059 C ATOM 17 C LIG 1 10.360 -1.216 -4.503 0.00 0.00 +0.008 C ATOM 18 C LIG 1 11.629 -3.230 -3.696 0.00 0.00 +0.008 C ENDBRANCH 11 16 ENDBRANCH 4 9 BRANCH 8 19 ATOM 19 C LIG 1 3.125 -2.404 0.622 0.00 0.00 +0.267 C ATOM 20 O LIG 1 2.258 -2.020 -0.158 0.00 0.00 -0.268 OA ATOM 21 N LIG 1 2.884 -2.981 1.857 0.00 0.00 -0.203 N ATOM 22 H LIG 1 3.647 -3.333 2.422 0.00 0.00 +0.000 HD BRANCH 21 23 ATOM 23 C LIG 1 1.542 -3.194 2.363 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 1.311 -4.695 2.595 0.00 0.00 +0.022 C ATOM 25 C LIG 1 1.485 -5.521 1.326 0.00 0.00 +0.002 C ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 1.360 -2.412 3.671 0.00 0.00 +0.022 C ATOM 27 C LIG 1 1.581 -0.914 3.500 0.00 0.00 +0.002 C ENDBRANCH 23 26 ENDBRANCH 21 23 ENDBRANCH 8 19 TORSDOF 6 ENDMDL MODEL 3577 REMARK Name = DCSD003834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.092 -3.136 -0.633 0.00 0.00 +0.021 A ATOM 2 C LIG 1 6.448 -3.077 -0.954 0.00 0.00 +0.085 A ATOM 3 CL LIG 1 7.187 -4.388 -1.790 0.00 0.00 -0.080 Cl ATOM 4 C LIG 1 7.201 -1.958 -0.597 0.00 0.00 +0.153 A ATOM 5 F LIG 1 8.505 -1.885 -0.899 0.00 0.00 -0.203 F ATOM 6 C LIG 1 6.597 -0.898 0.079 0.00 0.00 +0.060 A ATOM 7 C LIG 1 5.241 -0.957 0.400 0.00 0.00 +0.147 A ATOM 8 F LIG 1 4.671 0.068 1.050 0.00 0.00 -0.204 F ATOM 9 C LIG 1 4.488 -2.076 0.043 0.00 0.00 +0.083 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 3.043 -2.143 0.382 0.00 0.00 +0.267 C ATOM 11 O LIG 1 2.288 -2.793 -0.336 0.00 0.00 -0.268 OA ATOM 12 N LIG 1 2.663 -1.464 1.527 0.00 0.00 -0.203 N ATOM 13 H LIG 1 3.352 -1.000 2.107 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 1.294 -1.456 2.003 0.00 0.00 +0.096 C BRANCH 14 15 ATOM 15 C LIG 1 1.233 -2.077 3.406 0.00 0.00 +0.022 C ATOM 16 C LIG 1 1.745 -3.512 3.438 0.00 0.00 +0.002 C ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 0.772 -0.012 2.029 0.00 0.00 +0.022 C ATOM 18 C LIG 1 0.813 0.656 0.660 0.00 0.00 +0.002 C ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 9 10 TORSDOF 4 ENDMDL MODEL 3578 REMARK Name = DCSD003835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.911 -3.847 3.880 0.00 0.00 +0.098 A ATOM 2 C LIG 1 0.769 -2.496 4.196 0.00 0.00 +0.151 A ATOM 3 F LIG 1 0.849 -2.079 5.469 0.00 0.00 -0.203 F ATOM 4 C LIG 1 0.542 -1.562 3.185 0.00 0.00 +0.052 A ATOM 5 C LIG 1 0.455 -1.980 1.857 0.00 0.00 +0.117 A ATOM 6 C LIG 1 0.597 -3.331 1.540 0.00 0.00 +0.159 A ATOM 7 F LIG 1 0.517 -3.750 0.269 0.00 0.00 -0.203 F ATOM 8 C LIG 1 0.824 -4.264 2.551 0.00 0.00 +0.044 A ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 0.229 -1.053 0.860 0.00 0.00 -0.177 N ATOM 10 N LIG 1 0.136 -1.414 -0.460 0.00 0.00 -0.148 NA ATOM 11 C LIG 1 -0.094 -0.196 -1.132 0.00 0.00 +0.144 A ATOM 12 N LIG 1 -0.174 0.933 -0.496 0.00 0.00 -0.265 N ATOM 13 C LIG 1 -0.391 2.325 -0.837 0.00 0.00 +0.136 C ATOM 14 C LIG 1 0.038 0.455 0.916 0.00 0.00 +0.352 A ATOM 15 O LIG 1 0.054 1.141 1.917 0.00 0.00 -0.244 OA BRANCH 11 16 ATOM 16 C LIG 1 -0.250 -0.205 -2.616 0.00 0.00 +0.059 C ATOM 17 C LIG 1 -0.890 -1.510 -3.091 0.00 0.00 +0.008 C ATOM 18 C LIG 1 1.100 0.013 -3.297 0.00 0.00 +0.008 C ENDBRANCH 11 16 ENDBRANCH 5 9 BRANCH 1 19 ATOM 19 C LIG 1 1.145 -4.807 4.912 0.00 0.00 +0.103 C ATOM 20 N LIG 1 1.335 -5.586 5.750 0.00 0.00 -0.191 NA ENDBRANCH 1 19 TORSDOF 3 ENDMDL MODEL 3579 REMARK Name = DCSD003836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.058 -0.670 -0.106 0.00 0.00 +0.099 C ATOM 2 C LIG 1 1.208 0.596 -0.173 0.00 0.00 +0.106 C ATOM 3 N LIG 1 -0.131 0.395 0.394 0.00 0.00 -0.245 N ATOM 4 C LIG 1 -0.167 -0.169 1.742 0.00 0.00 +0.097 C ATOM 5 C LIG 1 0.574 -1.500 1.788 0.00 0.00 +0.022 C ATOM 6 C LIG 1 -1.317 0.757 -0.252 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -2.438 0.638 0.239 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 2.001 -1.359 1.256 0.00 0.00 +0.013 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 1.581 -1.654 -1.163 0.00 0.00 +0.249 C ATOM 10 O LIG 1 0.394 -1.682 -1.491 0.00 0.00 -0.273 OA ATOM 11 N LIG 1 2.546 -2.466 -1.707 0.00 0.00 -0.166 N ATOM 12 C LIG 1 2.276 -3.453 -2.736 0.00 0.00 +0.148 C BRANCH 11 13 ATOM 13 O LIG 1 3.901 -2.427 -1.326 0.00 0.00 -0.260 OA ATOM 14 C LIG 1 4.588 -1.490 -2.151 0.00 0.00 +0.206 C ENDBRANCH 11 13 ENDBRANCH 1 9 BRANCH 6 15 ATOM 15 O LIG 1 -1.102 1.266 -1.506 0.00 0.00 -0.442 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.269 1.661 -2.236 0.00 0.00 +0.138 C ATOM 17 C LIG 1 -3.164 0.436 -2.423 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -1.806 2.200 -3.587 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -2.994 2.748 -1.443 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 6 15 TORSDOF 4 ENDMDL MODEL 3580 REMARK Name = DCSD003837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.688 1.160 1.380 0.00 0.00 +0.005 C ATOM 2 C LIG 1 -1.223 -0.149 1.508 0.00 0.00 +0.039 C ATOM 3 C LIG 1 -0.269 -0.567 0.606 0.00 0.00 +0.173 C ATOM 4 N LIG 1 0.187 0.245 -0.344 0.00 0.00 -0.239 N ATOM 5 C LIG 1 1.122 -0.523 -1.045 0.00 0.00 +0.373 C ATOM 6 O LIG 1 1.736 -0.067 -1.998 0.00 0.00 -0.242 OA ATOM 7 N LIG 1 1.187 -1.780 -0.476 0.00 0.00 -0.088 NA ATOM 8 C LIG 1 -0.228 1.503 -0.504 0.00 0.00 +0.086 C ATOM 9 N LIG 1 0.368 -1.819 0.502 0.00 0.00 -0.126 NA ATOM 10 C LIG 1 -1.193 1.996 0.372 0.00 0.00 +0.019 C ENDROOT TORSDOF 0 ENDMDL MODEL 3581 REMARK Name = DCSD003838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.564 -4.426 -2.384 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.859 -4.262 -1.890 0.00 0.00 -0.020 A ATOM 4 C LIG 1 3.939 -4.207 -2.771 0.00 0.00 -0.001 A ATOM 5 C LIG 1 3.725 -4.316 -4.145 0.00 0.00 +0.042 A ATOM 6 C LIG 1 2.430 -4.479 -4.638 0.00 0.00 +0.196 A ATOM 7 C LIG 1 1.350 -4.534 -3.757 0.00 0.00 +0.042 A BRANCH 6 8 ATOM 8 O LIG 1 2.221 -4.586 -5.979 0.00 0.00 -0.287 OA ATOM 9 H LIG 1 3.064 -4.530 -6.456 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C BRANCH 10 11 ATOM 11 N LIG 1 4.109 -1.899 -0.397 0.00 0.00 -0.121 NA ATOM 12 H LIG 1 4.010 -0.898 -0.390 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 5.002 -2.323 -0.583 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 1.681 -2.069 -0.046 0.00 0.00 +0.335 C ATOM 15 O LIG 1 1.518 -1.036 -0.688 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 0.694 -2.763 0.588 0.00 0.00 -0.443 OA ATOM 17 C LIG 1 -0.623 -2.215 0.474 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 3582 REMARK Name = DCSD003839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.041 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.168 A ATOM 3 F LIG 1 3.957 -2.181 -0.039 0.00 0.00 -0.202 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.175 A ATOM 5 F LIG 1 3.886 -2.230 2.672 0.00 0.00 -0.201 F ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.087 A ATOM 7 I LIG 1 1.738 -1.111 4.758 0.00 0.00 -0.038 I ATOM 8 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -0.280 0.072 2.591 0.00 0.00 -0.203 F ATOM 10 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.106 A ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 -0.271 0.156 -0.195 0.00 0.00 +0.344 C ATOM 12 O LIG 1 -1.449 0.210 0.181 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 0.179 0.674 -1.379 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 -0.792 1.313 -2.216 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 10 11 TORSDOF 2 ENDMDL MODEL 3583 REMARK Name = DCSD003840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.012 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.107 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.139 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.219 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.140 A ATOM 6 CL LIG 1 0.973 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.031 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 -1.818 -1.685 0.894 0.00 0.00 -0.289 N ATOM 9 C LIG 1 -3.109 -1.442 1.497 0.00 0.00 +0.114 C ATOM 10 C LIG 1 -1.742 -2.314 -0.405 0.00 0.00 +0.114 C ENDBRANCH 3 8 BRANCH 2 11 ATOM 11 C LIG 1 -0.041 0.166 -0.333 0.00 0.00 +0.344 C ATOM 12 O LIG 1 -1.035 0.853 -0.600 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 0.946 -0.136 -1.230 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 0.797 0.386 -2.554 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 3584 REMARK Name = DCSD003841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.104 -0.478 1.059 0.00 0.00 +0.081 C ATOM 2 N LIG 1 -0.064 -1.750 1.239 0.00 0.00 -0.152 NA ATOM 3 N LIG 1 0.389 -2.415 0.054 0.00 0.00 -0.143 NA ATOM 4 C LIG 1 0.806 -1.515 -0.783 0.00 0.00 +0.131 C ATOM 5 I LIG 1 1.547 -2.021 -2.611 0.00 0.00 -0.019 I ATOM 6 C LIG 1 0.721 -0.127 -0.250 0.00 0.00 +0.036 C ATOM 7 C LIG 1 -0.227 0.815 -0.971 0.00 0.00 +0.125 C ATOM 8 N LIG 1 -0.530 1.982 -0.073 0.00 0.00 -0.154 NA ATOM 9 C LIG 1 -1.204 1.563 1.204 0.00 0.00 +0.102 C ATOM 10 C LIG 1 -0.306 0.609 1.989 0.00 0.00 +0.067 C ENDROOT BRANCH 8 11 ATOM 11 S LIG 1 -1.235 3.336 -0.856 0.00 0.00 +0.046 S ATOM 12 O LIG 1 -1.341 4.418 0.098 0.00 0.00 -0.157 OA ATOM 13 O LIG 1 -0.596 3.511 -2.140 0.00 0.00 -0.157 OA ATOM 14 C LIG 1 -2.861 2.685 -1.133 0.00 0.00 +0.196 C ENDBRANCH 8 11 TORSDOF 1 ENDMDL MODEL 3585 REMARK Name = DCSD003842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.404 -1.195 3.861 0.00 0.00 -0.002 A ATOM 2 C LIG 1 1.377 -0.613 4.675 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.530 -0.072 4.106 0.00 0.00 -0.002 A ATOM 4 C LIG 1 2.710 -0.113 2.723 0.00 0.00 +0.014 A ATOM 5 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.585 -1.235 2.479 0.00 0.00 +0.014 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.305 N ATOM 8 C LIG 1 3.097 -1.444 0.003 0.00 0.00 +0.108 C ATOM 9 C LIG 1 3.427 -0.967 -1.413 0.00 0.00 +0.094 C ATOM 10 N LIG 1 2.257 -1.080 -2.293 0.00 0.00 -0.269 NA ATOM 11 C LIG 1 2.599 -0.674 -3.656 0.00 0.00 +0.090 C ATOM 12 C LIG 1 1.159 -0.257 -1.770 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.754 -0.709 -0.365 0.00 0.00 +0.108 C ENDBRANCH 5 7 BRANCH 2 14 ATOM 14 C LIG 1 1.185 -0.569 6.153 0.00 0.00 +0.136 C BRANCH 14 15 ATOM 15 N LIG 1 0.229 0.434 6.551 0.00 0.00 -0.126 NA ATOM 16 H LIG 1 -0.595 0.573 5.992 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 0.293 0.830 7.474 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 2 14 TORSDOF 3 ENDMDL MODEL 3586 REMARK Name = DCSD003843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.662 1.459 -0.370 0.00 0.00 +0.005 C ATOM 2 C LIG 1 -0.128 0.651 0.508 0.00 0.00 +0.033 C ATOM 3 C LIG 1 -0.985 -0.394 -0.129 0.00 0.00 +0.163 C ATOM 4 N LIG 1 -0.285 -1.133 -1.186 0.00 0.00 -0.215 NA ATOM 5 C LIG 1 0.579 -0.441 -1.857 0.00 0.00 +0.140 C ATOM 6 CL LIG 1 1.321 -1.265 -3.186 0.00 0.00 -0.061 Cl ATOM 7 N LIG 1 -1.424 -1.246 1.000 0.00 0.00 -0.225 NA ATOM 8 C LIG 1 -0.996 -0.596 2.042 0.00 0.00 +0.096 C ATOM 9 C LIG 1 -0.192 0.614 1.837 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.463 1.381 2.913 0.00 0.00 +0.033 C ATOM 11 C LIG 1 0.987 0.969 -1.573 0.00 0.00 +0.031 C ENDROOT TORSDOF 0 ENDMDL MODEL 3587 REMARK Name = DCSD003844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.955 1.876 0.118 0.00 0.00 +0.005 C ATOM 2 C LIG 1 -1.466 0.552 0.368 0.00 0.00 +0.032 C ATOM 3 C LIG 1 0.033 0.404 0.433 0.00 0.00 +0.153 C ATOM 4 N LIG 1 0.128 -1.059 0.415 0.00 0.00 -0.227 N ATOM 5 C LIG 1 1.465 -1.847 0.427 0.00 0.00 +0.422 C ATOM 6 O LIG 1 1.397 -3.066 0.409 0.00 0.00 -0.223 OA ATOM 7 C LIG 1 -1.028 -1.599 0.469 0.00 0.00 +0.083 C ATOM 8 N LIG 1 0.712 1.104 -0.658 0.00 0.00 -0.216 NA ATOM 9 C LIG 1 0.147 2.210 -1.026 0.00 0.00 +0.140 C ATOM 10 CL LIG 1 1.004 3.119 -2.223 0.00 0.00 -0.061 Cl ATOM 11 C LIG 1 -2.121 -0.615 0.461 0.00 0.00 -0.001 C ATOM 12 C LIG 1 -3.551 -0.976 0.406 0.00 0.00 +0.033 C ATOM 13 C LIG 1 -1.158 2.741 -0.523 0.00 0.00 +0.031 C ENDROOT BRANCH 5 14 ATOM 14 O LIG 1 2.575 -1.067 0.460 0.00 0.00 -0.440 OA BRANCH 14 15 ATOM 15 C LIG 1 3.817 -1.776 0.474 0.00 0.00 +0.138 C ATOM 16 C LIG 1 3.864 -2.651 1.726 0.00 0.00 +0.044 C ATOM 17 C LIG 1 4.938 -0.739 0.502 0.00 0.00 +0.044 C ATOM 18 C LIG 1 3.906 -2.628 -0.791 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 3588 REMARK Name = DCSD003845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.012 -1.074 -0.598 0.00 0.00 +0.042 C ATOM 2 C LIG 1 2.068 0.386 -0.280 0.00 0.00 +0.141 C ATOM 3 CL LIG 1 3.486 1.276 -0.714 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 1.138 1.070 0.305 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 -0.011 0.280 0.752 0.00 0.00 +0.151 C ATOM 6 N LIG 1 -1.294 0.985 0.733 0.00 0.00 -0.254 N ATOM 7 C LIG 1 -1.609 2.274 1.525 0.00 0.00 +0.323 C ATOM 8 O LIG 1 -0.704 2.722 2.212 0.00 0.00 -0.261 OA ATOM 9 C LIG 1 -2.159 0.366 0.032 0.00 0.00 +0.080 C ATOM 10 C LIG 1 -1.617 -0.844 -0.606 0.00 0.00 -0.000 C ATOM 11 C LIG 1 -2.393 -1.646 -1.575 0.00 0.00 +0.033 C ATOM 12 C LIG 1 -0.334 -0.850 -0.203 0.00 0.00 +0.043 C ATOM 13 C LIG 1 0.799 -1.645 -0.592 0.00 0.00 +0.063 C ATOM 14 CL LIG 1 0.612 -3.311 -0.976 0.00 0.00 -0.082 Cl ENDROOT TORSDOF 0 ENDMDL MODEL 3589 REMARK Name = DCSD003846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.079 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.290 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.082 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.087 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.199 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.048 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.019 -2.215 -0.078 0.00 0.00 +0.081 N ATOM 8 O LIG 1 4.940 -2.745 0.589 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 4.037 -2.186 -1.332 0.00 0.00 -0.576 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 C LIG 1 1.774 -1.112 4.131 0.00 0.00 +0.238 C ATOM 11 O LIG 1 0.857 -0.627 4.798 0.00 0.00 -0.283 OA ENDBRANCH 4 10 BRANCH 5 12 ATOM 12 O LIG 1 -0.298 0.081 2.595 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 -0.196 -0.006 3.555 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 3590 REMARK Name = DCSD003847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.983 1.843 -0.513 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.183 2.484 -0.852 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -3.357 1.716 -0.933 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -3.279 0.351 -0.675 0.00 0.00 +0.146 A ATOM 5 O LIG 1 -4.508 -0.224 -0.801 0.00 0.00 -0.447 OA ATOM 6 C LIG 1 -5.374 0.766 -1.140 0.00 0.00 +0.221 A ATOM 7 C LIG 1 -2.101 -0.313 -0.336 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -4.721 1.973 -1.234 0.00 0.00 +0.047 A ATOM 9 C LIG 1 -0.946 0.470 -0.260 0.00 0.00 +0.003 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -6.740 0.417 -1.332 0.00 0.00 +0.376 C ATOM 11 O LIG 1 -7.223 -0.737 -1.216 0.00 0.00 -0.241 OA BRANCH 10 12 ATOM 12 O LIG 1 -7.525 1.499 -1.671 0.00 0.00 -0.439 OA ATOM 13 C LIG 1 -8.922 1.276 -1.891 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 3591 REMARK Name = DCSD003848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.331 -2.065 -0.589 0.00 0.00 +0.032 C ATOM 2 C LIG 1 -0.132 -1.733 -0.090 0.00 0.00 +0.062 C ATOM 3 CL LIG 1 0.978 -2.954 0.395 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 0.232 -0.341 -0.042 0.00 0.00 +0.045 C ATOM 5 C LIG 1 -0.421 0.523 -1.078 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -0.086 1.905 -0.677 0.00 0.00 -0.215 NA ATOM 7 C LIG 1 0.722 1.747 0.334 0.00 0.00 +0.136 C ATOM 8 CL LIG 1 1.393 3.148 1.056 0.00 0.00 -0.062 Cl ATOM 9 N LIG 1 -1.872 0.293 -1.163 0.00 0.00 -0.225 NA ATOM 10 C LIG 1 0.981 0.372 0.802 0.00 0.00 +0.010 C ATOM 11 C LIG 1 1.760 0.038 2.014 0.00 0.00 +0.034 C ATOM 12 C LIG 1 -2.224 -0.934 -0.962 0.00 0.00 +0.101 C ENDROOT TORSDOF 0 ENDMDL MODEL 3592 REMARK Name = DCSD003849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.983 1.843 -0.513 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -0.946 0.470 -0.260 0.00 0.00 +0.079 A ATOM 3 C LIG 1 -2.101 -0.313 -0.336 0.00 0.00 +0.324 A ATOM 4 C LIG 1 -3.279 0.351 -0.675 0.00 0.00 +0.214 A ATOM 5 O LIG 1 -4.508 -0.224 -0.801 0.00 0.00 -0.441 OA ATOM 6 C LIG 1 -5.374 0.766 -1.140 0.00 0.00 +0.221 A ATOM 7 C LIG 1 -4.721 1.973 -1.234 0.00 0.00 +0.048 A ATOM 8 C LIG 1 -3.357 1.716 -0.933 0.00 0.00 +0.044 A ATOM 9 C LIG 1 -2.183 2.484 -0.852 0.00 0.00 +0.004 A ENDROOT BRANCH 3 10 ATOM 10 N LIG 1 -2.016 -1.706 -0.070 0.00 0.00 +0.084 N ATOM 11 O LIG 1 -3.057 -2.403 -0.139 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 -0.902 -2.201 0.226 0.00 0.00 -0.576 OA ENDBRANCH 3 10 BRANCH 6 13 ATOM 13 C LIG 1 -6.740 0.417 -1.333 0.00 0.00 +0.376 C ATOM 14 O LIG 1 -7.224 -0.736 -1.217 0.00 0.00 -0.241 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.524 1.500 -1.674 0.00 0.00 -0.439 OA ATOM 16 C LIG 1 -8.921 1.277 -1.894 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 6 13 TORSDOF 3 ENDMDL MODEL 3593 REMARK Name = DCSD003850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.983 1.843 -0.513 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -0.946 0.470 -0.260 0.00 0.00 +0.079 A ATOM 3 C LIG 1 -2.101 -0.313 -0.336 0.00 0.00 +0.324 A ATOM 4 C LIG 1 -3.279 0.351 -0.675 0.00 0.00 +0.214 A ATOM 5 O LIG 1 -4.508 -0.224 -0.801 0.00 0.00 -0.441 OA ATOM 6 C LIG 1 -5.374 0.766 -1.140 0.00 0.00 +0.225 A ATOM 7 C LIG 1 -4.721 1.973 -1.234 0.00 0.00 +0.048 A ATOM 8 C LIG 1 -3.357 1.716 -0.933 0.00 0.00 +0.044 A ATOM 9 C LIG 1 -2.183 2.484 -0.852 0.00 0.00 +0.004 A ENDROOT BRANCH 3 10 ATOM 10 N LIG 1 -2.016 -1.706 -0.070 0.00 0.00 +0.084 N ATOM 11 O LIG 1 -3.058 -2.402 -0.139 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 -0.902 -2.201 0.226 0.00 0.00 -0.576 OA ENDBRANCH 3 10 BRANCH 6 13 ATOM 13 C LIG 1 -6.870 0.556 -1.382 0.00 0.00 +0.422 C ATOM 14 O LIG 1 -7.537 1.580 -1.692 0.00 0.00 -0.237 OA ATOM 15 O LIG 1 -7.300 -0.622 -1.252 0.00 0.00 -0.237 OA ENDBRANCH 6 13 TORSDOF 2 ENDMDL MODEL 3594 REMARK Name = DCSD003851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.983 1.843 -0.513 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -0.946 0.470 -0.260 0.00 0.00 +0.079 A ATOM 3 C LIG 1 -2.101 -0.313 -0.336 0.00 0.00 +0.324 A ATOM 4 C LIG 1 -3.279 0.351 -0.675 0.00 0.00 +0.214 A ATOM 5 O LIG 1 -4.508 -0.224 -0.801 0.00 0.00 -0.444 OA ATOM 6 C LIG 1 -5.374 0.766 -1.140 0.00 0.00 +0.180 A ATOM 7 C LIG 1 -4.721 1.973 -1.234 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -3.357 1.716 -0.933 0.00 0.00 +0.044 A ATOM 9 C LIG 1 -2.183 2.484 -0.852 0.00 0.00 +0.004 A ENDROOT BRANCH 3 10 ATOM 10 N LIG 1 -2.016 -1.707 -0.072 0.00 0.00 +0.084 N ATOM 11 O LIG 1 -3.057 -2.403 -0.142 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 -0.902 -2.201 0.225 0.00 0.00 -0.576 OA ENDBRANCH 3 10 TORSDOF 1 ENDMDL MODEL 3595 REMARK Name = DCSD003852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.152 -2.620 3.463 0.00 0.00 +0.003 A ATOM 2 C LIG 1 3.311 -2.011 2.981 0.00 0.00 +0.018 A ATOM 3 C LIG 1 3.312 -1.413 1.721 0.00 0.00 +0.090 A ATOM 4 C LIG 1 2.155 -1.425 0.942 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.996 -2.034 1.424 0.00 0.00 +0.049 A ATOM 6 C LIG 1 0.995 -2.632 2.684 0.00 0.00 +0.015 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.164 -2.047 0.643 0.00 0.00 -0.303 N ATOM 8 C LIG 1 -1.119 -3.153 0.769 0.00 0.00 +0.123 C ATOM 9 C LIG 1 -2.000 -3.217 -0.474 0.00 0.00 +0.164 C ATOM 10 O LIG 1 -2.627 -1.957 -0.708 0.00 0.00 -0.350 OA ATOM 11 C LIG 1 -1.649 -0.950 -0.966 0.00 0.00 +0.164 C ATOM 12 C LIG 1 -0.749 -0.757 0.249 0.00 0.00 +0.123 C ENDBRANCH 5 7 BRANCH 3 13 ATOM 13 N LIG 1 4.483 -0.795 1.235 0.00 0.00 -0.128 N ATOM 14 H LIG 1 4.458 -0.330 0.350 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 5.291 -0.751 1.822 0.00 0.00 +0.000 HD ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 3596 REMARK Name = DCSD003853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.100 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.075 A ATOM 4 CL LIG 1 4.141 -2.377 2.932 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.031 A ATOM 7 I LIG 1 -0.844 0.369 2.957 0.00 0.00 -0.043 I ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 4.000 -2.204 -0.103 0.00 0.00 -0.127 N ATOM 10 H LIG 1 4.721 -2.672 0.405 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.973 -2.212 -1.101 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 3597 REMARK Name = DCSD003854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.018 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.083 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.073 A ATOM 4 CL LIG 1 4.139 -2.379 2.933 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.031 A ATOM 7 I LIG 1 -0.842 0.372 2.958 0.00 0.00 -0.043 I ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 3.987 -2.196 -0.098 0.00 0.00 -0.190 N ATOM 10 H LIG 1 4.430 -2.990 0.376 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 4.629 -1.837 -1.294 0.00 0.00 +0.174 C ATOM 12 S LIG 1 4.313 -0.511 -2.276 0.00 0.00 -0.015 S BRANCH 11 13 ATOM 13 N LIG 1 5.673 -2.669 -1.679 0.00 0.00 -0.215 N ATOM 14 H LIG 1 6.139 -2.435 -2.550 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 6.156 -3.846 -0.982 0.00 0.00 +0.138 C ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 3598 REMARK Name = DCSD003855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.942 0.726 0.138 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.206 -0.461 0.136 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -0.808 -0.419 0.073 0.00 0.00 +0.064 A ATOM 4 C LIG 1 -0.010 -1.663 0.115 0.00 0.00 +0.295 C ATOM 5 O LIG 1 -0.607 -2.670 0.498 0.00 0.00 -0.264 OA ATOM 6 N LIG 1 1.310 -1.739 -0.281 0.00 0.00 -0.125 NA ATOM 7 N LIG 1 1.957 -0.574 -0.262 0.00 0.00 -0.212 N ATOM 8 C LIG 1 3.397 -0.568 -0.563 0.00 0.00 +0.157 C ATOM 9 C LIG 1 1.273 0.810 -0.033 0.00 0.00 +0.277 C ATOM 10 O LIG 1 1.992 1.790 0.044 0.00 0.00 -0.266 OA ATOM 11 C LIG 1 -0.173 0.809 0.021 0.00 0.00 +0.062 A ATOM 12 C LIG 1 -0.896 2.003 0.029 0.00 0.00 +0.005 A ATOM 13 C LIG 1 -2.287 1.957 0.085 0.00 0.00 +0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 3599 REMARK Name = DCSD003856 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 -2.138 0.089 0.00 0.00 +0.023 A ATOM 2 C LIG 1 -0.419 -3.293 0.887 0.00 0.00 +0.073 A ATOM 3 N LIG 1 -0.569 -4.482 0.135 0.00 0.00 -0.179 N ATOM 4 H LIG 1 -0.434 -4.356 -0.867 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.886 -5.772 0.463 0.00 0.00 +0.246 C ATOM 6 O LIG 1 -0.942 -6.645 -0.411 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -1.242 -6.130 1.876 0.00 0.00 +0.087 C ATOM 8 C LIG 1 -0.203 -5.649 2.861 0.00 0.00 +0.015 C ATOM 9 C LIG 1 -0.521 -4.240 3.317 0.00 0.00 +0.032 C ATOM 10 C LIG 1 -0.409 -3.149 2.284 0.00 0.00 +0.033 A ATOM 11 C LIG 1 -0.290 -1.845 2.824 0.00 0.00 +0.205 A ATOM 12 C LIG 1 -0.144 -0.718 2.018 0.00 0.00 +0.323 A ATOM 13 C LIG 1 -0.118 -0.866 0.644 0.00 0.00 +0.080 A ENDROOT BRANCH 12 14 ATOM 14 N LIG 1 -0.020 0.582 2.581 0.00 0.00 +0.084 N ATOM 15 O LIG 1 1.123 1.018 2.853 0.00 0.00 +0.042 OA ATOM 16 O LIG 1 -1.058 1.254 2.790 0.00 0.00 -0.576 OA ENDBRANCH 12 14 BRANCH 11 17 ATOM 17 O LIG 1 -0.323 -1.661 4.184 0.00 0.00 -0.466 OA ATOM 18 C LIG 1 -1.601 -1.440 4.766 0.00 0.00 +0.253 C ENDBRANCH 11 17 TORSDOF 2 ENDMDL MODEL 3600 REMARK Name = DCSD003857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.522 0.836 -4.650 0.00 0.00 +0.154 A ATOM 2 N LIG 1 -1.429 -0.468 -4.131 0.00 0.00 -0.197 N ATOM 3 N LIG 1 -2.049 -1.621 -4.660 0.00 0.00 -0.161 NA ATOM 4 C LIG 1 -1.606 -2.475 -3.781 0.00 0.00 +0.119 A ATOM 5 C LIG 1 -0.731 -2.019 -2.685 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -0.669 -0.724 -2.985 0.00 0.00 +0.164 A ATOM 7 N LIG 1 0.017 0.248 -2.309 0.00 0.00 -0.211 NA ATOM 8 C LIG 1 -0.060 1.471 -2.783 0.00 0.00 +0.152 A ATOM 9 C LIG 1 -0.862 1.822 -4.015 0.00 0.00 +0.072 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -0.156 -2.862 -1.625 0.00 0.00 +0.027 C ATOM 11 C LIG 1 0.772 -3.944 -2.199 0.00 0.00 +0.005 C ATOM 12 C LIG 1 -1.255 -3.515 -0.776 0.00 0.00 +0.005 C ENDBRANCH 5 10 BRANCH 1 13 ATOM 13 N LIG 1 -2.276 1.041 -5.772 0.00 0.00 -0.215 N ATOM 14 H LIG 1 -3.050 0.436 -5.905 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 -1.942 2.088 -6.696 0.00 0.00 +0.140 C BRANCH 15 19 ATOM 16 C LIG 1 -2.449 0.852 -10.774 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -3.511 1.440 -10.086 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -3.345 1.842 -8.760 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -2.119 1.655 -8.123 0.00 0.00 -0.001 A ATOM 20 C LIG 1 -1.058 1.067 -8.811 0.00 0.00 -0.003 A ATOM 21 C LIG 1 -1.223 0.665 -10.136 0.00 0.00 -0.000 A ENDBRANCH 15 19 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 N LIG 1 0.589 2.459 -2.167 0.00 0.00 -0.220 N ATOM 23 H LIG 1 0.503 3.397 -2.569 0.00 0.00 +0.000 HD BRANCH 22 24 ATOM 24 C LIG 1 1.385 2.255 -0.988 0.00 0.00 +0.114 C BRANCH 24 25 ATOM 25 C LIG 1 1.946 3.558 -0.425 0.00 0.00 +0.023 C BRANCH 25 26 ATOM 26 C LIG 1 2.886 4.317 -1.368 0.00 0.00 +0.002 C BRANCH 26 27 ATOM 27 C LIG 1 3.381 5.647 -0.794 0.00 0.00 +0.002 C BRANCH 27 28 ATOM 28 C LIG 1 4.321 6.356 -1.775 0.00 0.00 +0.021 C BRANCH 28 29 ATOM 29 C LIG 1 4.844 7.681 -1.228 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 N LIG 1 5.707 8.359 -2.156 0.00 0.00 -0.131 NA ATOM 31 H LIG 1 5.792 9.363 -2.107 0.00 0.00 +0.000 HD ATOM 32 H LIG 1 6.364 7.822 -2.701 0.00 0.00 +0.000 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 8 22 TORSDOF 12 ENDMDL MODEL 3601 REMARK Name = DCSD003858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.884 1.029 -0.178 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -2.546 2.264 -0.302 0.00 0.00 +0.053 A ATOM 3 N LIG 1 -3.983 2.306 -0.345 0.00 0.00 -0.259 N ATOM 4 C LIG 1 -4.757 3.345 0.195 0.00 0.00 +0.229 C ATOM 5 O LIG 1 -5.967 3.484 -0.006 0.00 0.00 -0.275 OA ATOM 6 C LIG 1 -4.053 4.287 1.154 0.00 0.00 +0.086 C ATOM 7 C LIG 1 -3.195 5.325 0.452 0.00 0.00 +0.014 C ATOM 8 C LIG 1 -2.399 4.773 -0.722 0.00 0.00 +0.031 C ATOM 9 C LIG 1 -1.768 3.437 -0.423 0.00 0.00 +0.032 A ATOM 10 C LIG 1 -0.366 3.354 -0.352 0.00 0.00 +0.205 A ATOM 11 C LIG 1 0.267 2.124 -0.192 0.00 0.00 +0.323 A ATOM 12 C LIG 1 -0.491 0.962 -0.115 0.00 0.00 +0.080 A ENDROOT BRANCH 11 13 ATOM 13 N LIG 1 1.685 2.032 -0.123 0.00 0.00 +0.084 N ATOM 14 O LIG 1 2.242 2.111 0.997 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 2.334 1.875 -1.183 0.00 0.00 -0.576 OA ENDBRANCH 11 13 BRANCH 3 16 ATOM 16 C LIG 1 -4.675 1.177 -0.965 0.00 0.00 +0.098 C ATOM 17 C LIG 1 -4.903 1.418 -2.419 0.00 0.00 +0.024 C ENDBRANCH 3 16 BRANCH 10 18 ATOM 18 O LIG 1 0.399 4.484 -0.447 0.00 0.00 -0.466 OA ATOM 19 C LIG 1 0.703 5.157 0.770 0.00 0.00 +0.253 C ENDBRANCH 10 18 TORSDOF 3 ENDMDL MODEL 3602 REMARK Name = DCSD003859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.674 1.918 -1.190 0.00 0.00 +0.021 C ATOM 2 C LIG 1 0.276 0.865 -2.165 0.00 0.00 +0.101 C ATOM 3 N LIG 1 -0.403 -0.207 -1.919 0.00 0.00 -0.225 NA ATOM 4 C LIG 1 -0.905 -0.300 -0.541 0.00 0.00 +0.162 C ATOM 5 N LIG 1 -1.074 -1.692 -0.064 0.00 0.00 -0.225 NA ATOM 6 C LIG 1 -0.469 -1.683 1.088 0.00 0.00 +0.096 C ATOM 7 C LIG 1 0.231 -0.465 1.508 0.00 0.00 +0.000 C ATOM 8 C LIG 1 1.058 -0.347 2.723 0.00 0.00 +0.033 C ATOM 9 C LIG 1 0.023 0.321 0.454 0.00 0.00 +0.033 C ATOM 10 C LIG 1 0.588 1.590 0.106 0.00 0.00 +0.004 C ENDROOT TORSDOF 0 ENDMDL MODEL 3603 REMARK Name = DCSD003860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.143 N ATOM 2 H LIG 1 -1.229 -0.595 5.339 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.425 C ATOM 4 O LIG 1 -1.248 -2.304 2.643 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -4.440 -3.892 6.498 0.00 0.00 -0.000 A ATOM 6 C LIG 1 -3.941 -2.812 7.225 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -2.985 -1.970 6.656 0.00 0.00 -0.006 A ATOM 8 C LIG 1 -2.467 -0.821 7.459 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.073 A ATOM 10 C LIG 1 -3.028 -3.289 4.633 0.00 0.00 +0.016 A ATOM 11 C LIG 1 -3.984 -4.131 5.202 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 0.560 -0.398 2.071 0.00 0.00 +0.138 C ATOM 14 C LIG 1 1.350 -1.693 1.891 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.500 0.806 2.093 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -0.489 -0.242 0.971 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 3604 REMARK Name = DCSD003861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.547 -1.492 0.195 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.862 -1.855 -0.104 0.00 0.00 -0.004 A ATOM 3 C LIG 1 3.637 -0.976 -0.843 0.00 0.00 -0.020 A ATOM 4 C LIG 1 5.059 -1.165 -1.271 0.00 0.00 +0.071 C ATOM 5 C LIG 1 5.323 0.121 -2.030 0.00 0.00 +0.088 C ATOM 6 N LIG 1 6.455 0.389 -2.587 0.00 0.00 -0.037 NA ATOM 7 C LIG 1 4.122 1.043 -2.060 0.00 0.00 +0.071 C ATOM 8 C LIG 1 3.115 0.253 -1.282 0.00 0.00 -0.020 A ATOM 9 C LIG 1 1.811 0.618 -0.988 0.00 0.00 -0.004 A ATOM 10 C LIG 1 1.026 -0.265 -0.243 0.00 0.00 -0.000 A ENDROOT BRANCH 6 11 ATOM 11 O LIG 1 6.361 1.641 -3.196 0.00 0.00 -0.144 OA ATOM 12 H LIG 1 7.250 1.741 -3.576 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 3605 REMARK Name = DCSD003862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.369 1.610 -0.438 0.00 0.00 -0.000 A ATOM 2 C LIG 1 1.518 2.931 -0.865 0.00 0.00 -0.004 A ATOM 3 C LIG 1 0.379 3.644 -1.199 0.00 0.00 -0.025 A ATOM 4 C LIG 1 0.284 5.070 -1.644 0.00 0.00 +0.045 C ATOM 5 C LIG 1 -1.141 5.109 -2.228 0.00 0.00 +0.101 C ATOM 6 C LIG 1 -1.959 4.045 -1.472 0.00 0.00 +0.045 C ATOM 7 C LIG 1 -0.891 3.064 -1.101 0.00 0.00 -0.025 A ATOM 8 C LIG 1 -1.048 1.759 -0.667 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.096 1.028 -0.339 0.00 0.00 -0.000 A ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -1.736 6.413 -2.151 0.00 0.00 -0.132 NA ATOM 11 H LIG 1 -1.145 7.199 -2.291 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -2.728 6.470 -2.166 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 1 ENDMDL MODEL 3606 REMARK Name = DCSD003863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.884 1.029 -0.178 0.00 0.00 +0.016 A ATOM 2 C LIG 1 -2.546 2.264 -0.302 0.00 0.00 +0.053 A ATOM 3 N LIG 1 -3.983 2.306 -0.345 0.00 0.00 -0.259 N ATOM 4 C LIG 1 -4.757 3.345 0.195 0.00 0.00 +0.229 C ATOM 5 O LIG 1 -5.967 3.484 -0.006 0.00 0.00 -0.275 OA ATOM 6 C LIG 1 -4.053 4.287 1.154 0.00 0.00 +0.086 C ATOM 7 C LIG 1 -3.195 5.325 0.452 0.00 0.00 +0.014 C ATOM 8 C LIG 1 -2.399 4.773 -0.722 0.00 0.00 +0.031 C ATOM 9 C LIG 1 -1.768 3.437 -0.423 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -0.366 3.354 -0.352 0.00 0.00 +0.152 A ATOM 11 C LIG 1 0.267 2.124 -0.192 0.00 0.00 +0.123 A ATOM 12 C LIG 1 -0.491 0.962 -0.115 0.00 0.00 +0.022 A ENDROOT BRANCH 11 13 ATOM 13 N LIG 1 1.675 2.039 -0.119 0.00 0.00 -0.125 N ATOM 14 H LIG 1 2.214 2.880 -0.128 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 2.100 1.148 0.035 0.00 0.00 +0.000 HD ENDBRANCH 11 13 BRANCH 3 16 ATOM 16 C LIG 1 -4.675 1.177 -0.965 0.00 0.00 +0.098 C ATOM 17 C LIG 1 -4.903 1.418 -2.419 0.00 0.00 +0.024 C ENDBRANCH 3 16 BRANCH 10 18 ATOM 18 O LIG 1 0.402 4.481 -0.445 0.00 0.00 -0.470 OA ATOM 19 C LIG 1 0.708 5.152 0.773 0.00 0.00 +0.253 C ENDBRANCH 10 18 TORSDOF 3 ENDMDL MODEL 3607 REMARK Name = DCSD003865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.118 -0.866 0.644 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -0.144 -0.718 2.018 0.00 0.00 +0.037 A ATOM 3 C LIG 1 -0.290 -1.845 2.824 0.00 0.00 +0.136 A ATOM 4 C LIG 1 -0.409 -3.149 2.284 0.00 0.00 +0.027 A ATOM 5 C LIG 1 -0.521 -4.240 3.317 0.00 0.00 +0.031 C ATOM 6 C LIG 1 -0.203 -5.649 2.861 0.00 0.00 +0.015 C ATOM 7 C LIG 1 -1.242 -6.130 1.876 0.00 0.00 +0.087 C ATOM 8 C LIG 1 -0.886 -5.772 0.463 0.00 0.00 +0.246 C ATOM 9 O LIG 1 -0.942 -6.645 -0.411 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 -0.569 -4.482 0.135 0.00 0.00 -0.179 N ATOM 11 H LIG 1 -0.433 -4.356 -0.867 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 -0.419 -3.293 0.887 0.00 0.00 +0.072 A ATOM 13 C LIG 1 -0.253 -2.138 0.089 0.00 0.00 +0.017 A ENDROOT BRANCH 3 14 ATOM 14 O LIG 1 -0.318 -1.637 4.178 0.00 0.00 -0.472 OA ATOM 15 C LIG 1 -1.593 -1.405 4.764 0.00 0.00 +0.253 C ENDBRANCH 3 14 TORSDOF 1 ENDMDL MODEL 3608 REMARK Name = DCSD003866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.082 -0.779 0.462 0.00 0.00 +0.079 A ATOM 2 C LIG 1 2.459 -2.078 0.967 0.00 0.00 +0.278 A ATOM 3 N LIG 1 1.334 -2.853 1.152 0.00 0.00 -0.215 N ATOM 4 N LIG 1 0.230 -2.002 0.748 0.00 0.00 -0.171 N ATOM 5 H LIG 1 -0.728 -2.328 0.787 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.244 -4.194 1.631 0.00 0.00 +0.157 C ATOM 7 C LIG 1 0.686 -0.763 0.337 0.00 0.00 +0.084 A ATOM 8 C LIG 1 -0.235 0.289 -0.124 0.00 0.00 +0.054 C ENDROOT BRANCH 2 9 ATOM 9 O LIG 1 3.711 -2.490 1.224 0.00 0.00 -0.266 OA ATOM 10 H LIG 1 4.362 -1.790 1.025 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 3609 REMARK Name = DCSD003867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.406 -2.054 1.588 0.00 0.00 +0.005 A ATOM 2 C LIG 1 3.312 -2.011 2.979 0.00 0.00 +0.075 A ATOM 3 C LIG 1 2.059 -1.980 3.592 0.00 0.00 +0.047 A ATOM 4 C LIG 1 0.901 -1.992 2.815 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.996 -2.034 1.424 0.00 0.00 +0.048 A ATOM 6 C LIG 1 2.249 -2.065 0.810 0.00 0.00 +0.015 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.164 -2.047 0.643 0.00 0.00 -0.303 N ATOM 8 C LIG 1 -0.149 -1.453 -0.699 0.00 0.00 +0.123 C ATOM 9 C LIG 1 -1.575 -1.138 -1.138 0.00 0.00 +0.164 C ATOM 10 O LIG 1 -2.396 -2.302 -1.047 0.00 0.00 -0.350 OA ATOM 11 C LIG 1 -2.486 -2.747 0.306 0.00 0.00 +0.164 C ATOM 12 C LIG 1 -1.112 -3.154 0.827 0.00 0.00 +0.123 C ENDBRANCH 5 7 BRANCH 2 13 ATOM 13 C LIG 1 4.568 -1.999 3.788 0.00 0.00 +0.419 C ATOM 14 F LIG 1 4.657 -3.067 4.631 0.00 0.00 -0.166 F ATOM 15 F LIG 1 4.697 -0.894 4.577 0.00 0.00 -0.166 F ATOM 16 F LIG 1 5.704 -2.033 3.030 0.00 0.00 -0.166 F ENDBRANCH 2 13 BRANCH 3 17 ATOM 17 C LIG 1 1.933 -1.936 5.043 0.00 0.00 +0.234 C ATOM 18 O LIG 1 0.845 -1.908 5.622 0.00 0.00 -0.283 OA ENDBRANCH 3 17 TORSDOF 3 ENDMDL MODEL 3610 REMARK Name = DCSD003868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.137 -0.394 0.885 0.00 0.00 -0.261 N ATOM 2 C LIG 1 0.026 -0.643 1.905 0.00 0.00 +0.424 A ATOM 3 O LIG 1 1.291 -0.739 1.429 0.00 0.00 -0.373 OA ATOM 4 C LIG 1 1.587 -0.626 0.109 0.00 0.00 +0.350 A ATOM 5 O LIG 1 2.747 -0.718 -0.279 0.00 0.00 -0.244 OA ATOM 6 C LIG 1 0.494 -0.389 -0.864 0.00 0.00 +0.093 A ATOM 7 C LIG 1 0.830 -0.276 -2.222 0.00 0.00 +0.019 A ATOM 8 C LIG 1 -0.160 -0.053 -3.179 0.00 0.00 +0.058 A ATOM 9 CL LIG 1 0.264 0.083 -4.842 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 -1.491 0.058 -2.789 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -1.835 -0.052 -1.442 0.00 0.00 +0.018 A ATOM 12 O LIG 1 -0.275 -0.738 3.085 0.00 0.00 -0.223 OA ATOM 13 C LIG 1 -0.841 -0.276 -0.479 0.00 0.00 +0.072 A ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 -2.517 -0.290 1.387 0.00 0.00 +0.139 C BRANCH 14 16 ATOM 15 C LIG 1 -4.351 -1.695 0.414 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.205 -1.609 1.205 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -2.700 -2.751 1.827 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -3.341 -3.978 1.659 0.00 0.00 +0.037 A ATOM 19 C LIG 1 -4.487 -4.064 0.868 0.00 0.00 +0.139 A ATOM 20 C LIG 1 -4.992 -2.923 0.245 0.00 0.00 +0.037 A BRANCH 19 21 ATOM 21 O LIG 1 -5.112 -5.262 0.704 0.00 0.00 -0.471 OA ATOM 22 C LIG 1 -4.543 -6.388 1.368 0.00 0.00 +0.253 C ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 3 ENDMDL MODEL 3611 REMARK Name = DCSD003869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.261 1.651 -1.548 0.00 0.00 +0.114 C ATOM 2 C LIG 1 -1.580 0.958 -1.968 0.00 0.00 +0.047 C ATOM 3 C LIG 1 -1.352 -0.227 -2.904 0.00 0.00 +0.143 C ATOM 4 O LIG 1 -0.591 0.157 -4.044 0.00 0.00 -0.354 OA ATOM 5 C LIG 1 0.705 0.626 -3.680 0.00 0.00 +0.143 C ATOM 6 C LIG 1 0.597 1.878 -2.814 0.00 0.00 +0.047 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -0.330 5.327 -0.472 0.00 0.00 -0.000 A ATOM 8 C LIG 1 -1.061 5.260 0.714 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -1.535 4.031 1.172 0.00 0.00 +0.071 A ATOM 10 C LIG 1 -1.278 2.869 0.444 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.547 2.937 -0.742 0.00 0.00 -0.013 A ATOM 12 C LIG 1 -0.073 4.166 -1.200 0.00 0.00 -0.004 A BRANCH 9 13 ATOM 13 C LIG 1 -2.317 3.959 2.440 0.00 0.00 +0.419 C ATOM 14 F LIG 1 -1.725 3.163 3.378 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -3.577 3.457 2.277 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -2.492 5.171 3.045 0.00 0.00 -0.166 F ENDBRANCH 9 13 ENDBRANCH 1 11 BRANCH 1 17 ATOM 17 C LIG 1 0.519 0.752 -0.612 0.00 0.00 +0.324 C ATOM 18 O LIG 1 0.149 -0.359 -0.256 0.00 0.00 -0.249 OA BRANCH 17 19 ATOM 19 O LIG 1 1.693 1.402 -0.246 0.00 0.00 -0.422 OA BRANCH 19 20 ATOM 20 C LIG 1 2.482 0.644 0.622 0.00 0.00 +0.171 A ATOM 21 C LIG 1 3.448 -0.235 0.133 0.00 0.00 +0.192 A ATOM 22 C LIG 1 4.223 -0.983 1.019 0.00 0.00 +0.309 A ATOM 23 C LIG 1 4.033 -0.851 2.394 0.00 0.00 +0.077 A ATOM 24 C LIG 1 3.067 0.028 2.884 0.00 0.00 +0.009 A ATOM 25 C LIG 1 2.292 0.776 1.998 0.00 0.00 +0.039 A BRANCH 21 26 ATOM 26 N LIG 1 3.632 -0.361 -1.265 0.00 0.00 -0.118 N ATOM 27 H LIG 1 3.098 0.219 -1.876 0.00 0.00 +0.000 HD ATOM 28 H LIG 1 4.356 -0.957 -1.605 0.00 0.00 +0.000 HD ENDBRANCH 21 26 BRANCH 22 29 ATOM 29 N LIG 1 5.217 -1.887 0.549 0.00 0.00 +0.082 N ATOM 30 O LIG 1 6.384 -1.466 0.376 0.00 0.00 +0.042 OA ATOM 31 O LIG 1 4.893 -3.076 0.322 0.00 0.00 -0.576 OA ENDBRANCH 22 29 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 7 ENDMDL MODEL 3612 REMARK Name = DCSD003870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.096 -3.200 2.601 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.203 -3.345 3.984 0.00 0.00 +0.037 A ATOM 3 C LIG 1 1.472 -2.514 4.832 0.00 0.00 +0.050 A ATOM 4 C LIG 1 0.633 -1.536 4.297 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.526 -1.390 2.914 0.00 0.00 +0.139 A ATOM 6 C LIG 1 1.257 -2.222 2.066 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 3.086 -4.375 4.515 0.00 0.00 +0.162 C ATOM 8 N LIG 1 2.883 -5.680 4.129 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 3.849 -6.322 4.684 0.00 0.00 +0.107 C ATOM 10 C LIG 1 4.625 -5.454 5.637 0.00 0.00 +0.103 C ATOM 11 C LIG 1 6.084 -5.660 5.400 0.00 0.00 +0.050 C ATOM 12 C LIG 1 6.518 -6.838 4.923 0.00 0.00 +0.142 C ATOM 13 F LIG 1 7.839 -7.062 4.768 0.00 0.00 -0.204 F ATOM 14 C LIG 1 5.605 -7.914 4.580 0.00 0.00 +0.038 C ATOM 15 C LIG 1 4.285 -7.708 4.449 0.00 0.00 +0.101 C ATOM 16 N LIG 1 4.099 -4.125 5.292 0.00 0.00 -0.225 NA BRANCH 15 17 ATOM 17 C LIG 1 3.368 -8.807 3.978 0.00 0.00 +0.389 C ATOM 18 O LIG 1 2.144 -8.493 3.893 0.00 0.00 -0.240 OA ATOM 19 O LIG 1 3.931 -9.912 3.724 0.00 0.00 -0.240 OA ENDBRANCH 15 17 ENDBRANCH 2 7 BRANCH 3 20 ATOM 20 C LIG 1 1.570 -2.648 6.317 0.00 0.00 +0.341 C ATOM 21 F LIG 1 0.758 -1.752 6.934 0.00 0.00 -0.193 F ATOM 22 F LIG 1 1.162 -3.880 6.716 0.00 0.00 -0.193 F ENDBRANCH 3 20 BRANCH 5 23 ATOM 23 O LIG 1 -0.301 -0.431 2.388 0.00 0.00 -0.473 OA BRANCH 23 24 ATOM 24 C LIG 1 0.072 0.121 1.134 0.00 0.00 +0.237 C BRANCH 24 25 ATOM 25 C LIG 1 -0.438 1.544 1.050 0.00 0.00 +0.191 C ATOM 26 O LIG 1 -1.868 1.566 1.055 0.00 0.00 -0.330 OA ATOM 27 C LIG 1 -2.215 2.772 0.355 0.00 0.00 +0.188 C ATOM 28 O LIG 1 -1.053 3.298 -0.307 0.00 0.00 -0.332 OA ATOM 29 C LIG 1 -3.280 2.442 -0.683 0.00 0.00 +0.061 C ATOM 30 C LIG 1 -2.717 3.808 1.353 0.00 0.00 +0.061 C ATOM 31 C LIG 1 -0.092 2.244 -0.241 0.00 0.00 +0.178 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 TORSDOF 6 ENDMDL MODEL 3613 REMARK Name = DCSD003871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.112 -3.750 0.479 0.00 0.00 +0.081 C ATOM 2 C LIG 1 0.428 -2.490 -0.047 0.00 0.00 +0.025 C ATOM 3 C LIG 1 0.962 -2.041 -1.412 0.00 0.00 +0.058 C ATOM 4 C LIG 1 0.925 -3.184 -2.426 0.00 0.00 +0.016 C ATOM 5 C LIG 1 1.693 -4.400 -1.921 0.00 0.00 +0.002 C ATOM 6 C LIG 1 1.190 -4.867 -0.555 0.00 0.00 +0.009 C ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.206 -0.893 -1.909 0.00 0.00 -0.270 NA ATOM 8 C LIG 1 0.187 0.190 -0.915 0.00 0.00 +0.105 C ATOM 9 C LIG 1 -0.597 1.379 -1.461 0.00 0.00 +0.160 C ATOM 10 O LIG 1 -0.020 1.836 -2.685 0.00 0.00 -0.351 OA ATOM 11 C LIG 1 -0.027 0.799 -3.667 0.00 0.00 +0.160 C ATOM 12 C LIG 1 0.770 -0.405 -3.175 0.00 0.00 +0.105 C ENDBRANCH 3 7 BRANCH 1 13 ATOM 13 C LIG 1 2.497 -3.361 0.974 0.00 0.00 +0.258 C ATOM 14 O LIG 1 3.486 -3.441 0.249 0.00 0.00 -0.272 OA ATOM 15 N LIG 1 2.487 -2.956 2.295 0.00 0.00 -0.092 N ATOM 16 H LIG 1 1.617 -2.922 2.817 0.00 0.00 +0.000 HD BRANCH 15 17 ATOM 17 N LIG 1 3.677 -2.600 2.895 0.00 0.00 +0.007 NA ATOM 18 H LIG 1 4.255 -2.171 2.174 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 3.463 -1.859 3.561 0.00 0.00 +0.000 HD ENDBRANCH 15 17 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 3614 REMARK Name = DCSD003872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.368 -0.697 0.286 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.232 0.732 0.012 0.00 0.00 +0.019 A ATOM 3 C LIG 1 1.030 1.306 -0.174 0.00 0.00 +0.082 A ATOM 4 N LIG 1 -0.107 0.517 -0.103 0.00 0.00 -0.282 N ATOM 5 C LIG 1 -0.024 -1.015 0.187 0.00 0.00 +0.148 A ATOM 6 N LIG 1 -1.203 -1.550 0.208 0.00 0.00 -0.225 NA ATOM 7 C LIG 1 -2.069 -0.477 -0.048 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -1.473 0.719 -0.231 0.00 0.00 +0.183 A ATOM 9 C LIG 1 1.332 -1.552 0.376 0.00 0.00 +0.037 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -2.087 2.015 -0.513 0.00 0.00 +0.494 C ATOM 11 N LIG 1 -1.756 2.640 -1.642 0.00 0.00 +0.206 N ATOM 12 H LIG 1 -2.162 3.541 -1.872 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -1.095 2.231 -2.292 0.00 0.00 +0.000 HD BRANCH 10 14 ATOM 14 N LIG 1 -2.951 2.512 0.373 0.00 0.00 +0.206 N ATOM 15 H LIG 1 -3.401 3.408 0.218 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -3.174 2.001 1.220 0.00 0.00 +0.000 HD ENDBRANCH 10 14 ENDBRANCH 8 10 TORSDOF 2 ENDMDL MODEL 3615 REMARK Name = DCSD003873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.053 0.678 2.043 0.00 0.00 +0.023 A ATOM 2 C LIG 1 0.747 0.999 3.121 0.00 0.00 +0.070 A ATOM 3 N LIG 1 0.345 1.434 4.379 0.00 0.00 -0.179 N ATOM 4 H LIG 1 -0.623 1.566 4.646 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.448 1.661 5.210 0.00 0.00 +0.250 C ATOM 6 O LIG 1 1.438 2.046 6.368 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 2.704 1.334 4.395 0.00 0.00 +0.115 C ATOM 8 C LIG 1 2.136 0.921 3.074 0.00 0.00 +0.009 A ATOM 9 C LIG 1 2.780 0.511 1.923 0.00 0.00 +0.073 A ATOM 10 C LIG 1 1.993 0.180 0.815 0.00 0.00 +0.290 A ATOM 11 C LIG 1 0.589 0.262 0.875 0.00 0.00 +0.077 A ENDROOT BRANCH 10 12 ATOM 12 N LIG 1 2.618 -0.246 -0.388 0.00 0.00 +0.081 N ATOM 13 O LIG 1 3.870 -0.316 -0.429 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 1.901 -0.540 -1.374 0.00 0.00 -0.576 OA ENDBRANCH 10 12 TORSDOF 1 ENDMDL MODEL 3616 REMARK Name = DCSD005032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.631 -1.135 -0.830 0.00 0.00 +0.027 A ATOM 2 C LIG 1 2.207 -2.359 -0.376 0.00 0.00 +0.072 A ATOM 3 C LIG 1 1.405 -2.683 0.832 0.00 0.00 +0.167 A ATOM 4 N LIG 1 1.660 -3.813 1.567 0.00 0.00 -0.205 NA ATOM 5 C LIG 1 2.636 -4.544 1.119 0.00 0.00 +0.202 A ATOM 6 N LIG 1 3.409 -4.293 0.011 0.00 0.00 -0.206 N ATOM 7 H LIG 1 4.156 -4.918 -0.272 0.00 0.00 +0.000 HD ATOM 8 N LIG 1 0.482 -1.789 1.071 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 3.204 -3.167 -0.778 0.00 0.00 +0.174 A ATOM 10 C LIG 1 0.647 -0.865 0.045 0.00 0.00 +0.101 A ENDROOT BRANCH 9 11 ATOM 11 N LIG 1 3.966 -2.905 -1.883 0.00 0.00 -0.107 N ATOM 12 H LIG 1 4.688 -3.546 -2.123 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.772 -2.082 -2.408 0.00 0.00 +0.000 HD ENDBRANCH 9 11 TORSDOF 1 ENDMDL MODEL 3617 REMARK Name = DCSD005033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.096 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.299 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.164 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.112 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.105 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.287 0.856 1.052 0.00 0.00 +0.081 N ATOM 8 O LIG 1 3.202 0.420 0.315 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 2.137 2.080 1.278 0.00 0.00 -0.576 OA ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 C LIG 1 2.849 -0.299 3.663 0.00 0.00 +0.349 C ATOM 11 O LIG 1 3.935 0.014 3.161 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 2.623 -0.383 5.010 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 3.728 -0.086 5.870 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 3 10 TORSDOF 3 ENDMDL MODEL 3618 REMARK Name = DCSD005034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.058 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.142 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.063 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.160 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.237 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.102 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 2.263 0.814 1.098 0.00 0.00 -0.471 OA ATOM 8 C LIG 1 1.928 1.342 -0.185 0.00 0.00 +0.253 C ENDBRANCH 2 7 BRANCH 4 9 ATOM 9 C LIG 1 0.954 -2.126 4.720 0.00 0.00 +0.359 C ATOM 10 O LIG 1 1.942 -1.908 5.436 0.00 0.00 -0.243 OA BRANCH 9 11 ATOM 11 O LIG 1 -0.064 -2.975 5.061 0.00 0.00 -0.440 OA ATOM 12 C LIG 1 0.042 -3.639 6.326 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 4 9 TORSDOF 3 ENDMDL MODEL 3619 REMARK Name = DCSD005036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.158 1.887 -0.652 0.00 0.00 +0.041 C ATOM 2 C LIG 1 0.139 1.148 0.073 0.00 0.00 +0.104 C ATOM 3 N LIG 1 -0.774 1.491 0.887 0.00 0.00 -0.222 NA ATOM 4 C LIG 1 -1.646 0.428 1.435 0.00 0.00 +0.200 C ATOM 5 N LIG 1 -1.463 -0.990 1.052 0.00 0.00 -0.211 NA ATOM 6 C LIG 1 -0.534 -1.308 0.229 0.00 0.00 +0.159 C ATOM 7 CL LIG 1 -0.270 -2.910 -0.252 0.00 0.00 -0.060 Cl ATOM 8 C LIG 1 0.322 -0.255 -0.309 0.00 0.00 +0.127 C ATOM 9 N LIG 1 1.300 -0.390 -1.143 0.00 0.00 -0.240 NA ATOM 10 C LIG 1 1.768 0.898 -1.320 0.00 0.00 +0.101 C ENDROOT TORSDOF 0 ENDMDL MODEL 3620 REMARK Name = DCSD005037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.030 0.067 -0.872 0.00 0.00 +0.008 C ATOM 2 C LIG 1 -1.373 -1.228 -0.784 0.00 0.00 +0.075 C ATOM 3 C LIG 1 -0.283 -1.348 -0.015 0.00 0.00 +0.291 C ATOM 4 C LIG 1 0.288 -0.252 0.801 0.00 0.00 +0.088 C ATOM 5 C LIG 1 -0.077 1.049 0.087 0.00 0.00 +0.087 C ATOM 6 N LIG 1 0.881 1.915 -0.042 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 1.993 1.242 0.390 0.00 0.00 +0.099 C ATOM 8 C LIG 1 1.756 -0.005 0.807 0.00 0.00 +0.028 C ATOM 9 C LIG 1 -1.443 1.204 -0.463 0.00 0.00 +0.019 C ENDROOT BRANCH 3 10 ATOM 10 N LIG 1 0.288 -2.642 0.093 0.00 0.00 +0.081 N ATOM 11 O LIG 1 0.871 -2.909 1.155 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 0.156 -3.396 -0.883 0.00 0.00 -0.576 OA ENDBRANCH 3 10 TORSDOF 1 ENDMDL MODEL 3621 REMARK Name = DCSD005038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.269 0.045 0.146 0.00 0.00 +0.106 C ATOM 2 N LIG 1 -0.649 1.259 0.020 0.00 0.00 -0.237 NA ATOM 3 CA LIG 1 0.603 0.944 -0.112 0.00 0.00 +0.161 C ATOM 4 C LIG 1 0.968 -0.510 -0.090 0.00 0.00 +0.034 C ATOM 5 C LIG 1 -0.428 -0.990 0.093 0.00 0.00 +0.055 C ATOM 6 BR LIG 1 -0.803 -2.779 0.215 0.00 0.00 -0.047 Br ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.578 2.031 -0.273 0.00 0.00 +0.405 C ATOM 8 OXT LIG 1 1.118 3.228 -0.272 0.00 0.00 -0.239 OA ATOM 9 O LIG 1 2.808 1.692 -0.401 0.00 0.00 -0.239 OA ENDBRANCH 3 7 TORSDOF 1 ENDMDL MODEL 3622 REMARK Name = DCSD005039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.022 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.086 A ATOM 3 CL LIG 1 3.094 -0.174 3.726 0.00 0.00 -0.080 Cl ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.149 A ATOM 5 CL LIG 1 0.924 -2.280 4.953 0.00 0.00 -0.060 Cl ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.096 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 -0.077 0.141 -0.332 0.00 0.00 +0.343 C ATOM 10 O LIG 1 0.643 0.951 -0.933 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -1.262 -0.336 -0.823 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 -1.672 0.144 -2.108 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 8 9 TORSDOF 2 ENDMDL MODEL 3623 REMARK Name = DCSD005040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.089 -0.982 -0.443 0.00 0.00 +0.132 A ATOM 2 N LIG 1 0.557 -1.986 0.304 0.00 0.00 -0.145 NA ATOM 3 N LIG 1 0.534 -3.030 -0.541 0.00 0.00 -0.129 N ATOM 4 H LIG 1 0.849 -3.930 -0.201 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.071 -2.722 -1.786 0.00 0.00 +0.199 A ATOM 6 C LIG 1 -0.230 -1.382 -1.754 0.00 0.00 +0.133 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.008 -3.671 -2.739 0.00 0.00 -0.105 N ATOM 8 H LIG 1 0.228 -4.659 -2.554 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.398 -3.480 -3.676 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 6 10 ATOM 10 C LIG 1 -0.752 -0.602 -2.835 0.00 0.00 +0.346 C ATOM 11 O LIG 1 -1.012 -1.036 -3.980 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 -0.951 0.714 -2.486 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.472 1.597 -3.485 0.00 0.00 +0.209 C ATOM 14 C LIG 1 -1.610 2.984 -2.893 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 6 10 TORSDOF 4 ENDMDL MODEL 3624 REMARK Name = DCSD005041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.114 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.219 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.190 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.214 NA ATOM 5 CA LIG 1 0.226 0.940 3.197 0.00 0.00 +0.175 A ATOM 6 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.101 A ATOM 7 CL LIG 1 1.929 1.735 1.212 0.00 0.00 -0.079 Cl ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 1.000 1.754 4.156 0.00 0.00 +0.406 C ATOM 9 OXT LIG 1 0.656 2.979 4.340 0.00 0.00 -0.239 OA ATOM 10 O LIG 1 1.988 1.207 4.769 0.00 0.00 -0.239 OA ENDBRANCH 5 8 BRANCH 3 11 ATOM 11 S LIG 1 -2.924 -1.361 3.462 0.00 0.00 -0.075 S ATOM 12 C LIG 1 -3.908 0.016 4.092 0.00 0.00 +0.077 C ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 3625 REMARK Name = DCSD005042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.024 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.077 A ATOM 3 CL LIG 1 -0.132 0.241 -0.568 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.114 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.205 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.286 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.138 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 2.877 -0.258 3.628 0.00 0.00 +0.393 C ATOM 9 O LIG 1 3.942 -0.958 3.441 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 2.845 0.750 4.430 0.00 0.00 -0.240 OA ENDBRANCH 7 8 BRANCH 6 11 ATOM 11 O LIG 1 0.952 -2.084 4.649 0.00 0.00 -0.265 OA ATOM 12 H LIG 1 1.786 -1.758 5.013 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 3626 REMARK Name = DCSD005043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.024 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.116 A ATOM 3 CL LIG 1 3.087 -0.192 3.744 0.00 0.00 -0.077 Cl ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.290 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.205 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.109 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.100 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 -0.081 0.148 -0.346 0.00 0.00 +0.389 C ATOM 9 O LIG 1 0.747 0.985 -0.873 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 -1.170 -0.207 -0.938 0.00 0.00 -0.240 OA ENDBRANCH 7 8 BRANCH 4 11 ATOM 11 O LIG 1 0.945 -2.089 4.647 0.00 0.00 -0.264 OA ATOM 12 H LIG 1 0.213 -2.683 4.863 0.00 0.00 +0.000 HD ENDBRANCH 4 11 TORSDOF 2 ENDMDL MODEL 3627 REMARK Name = DCSD005044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.020 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 -0.169 0.309 -0.718 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.109 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.231 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.133 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 2.877 -0.259 3.628 0.00 0.00 +0.392 C ATOM 9 O LIG 1 3.094 -0.788 4.782 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 3.695 0.578 3.088 0.00 0.00 -0.240 OA ENDBRANCH 7 8 BRANCH 6 11 ATOM 11 O LIG 1 0.952 -2.084 4.648 0.00 0.00 -0.456 OA ATOM 12 C LIG 1 -0.036 -2.992 5.121 0.00 0.00 +0.254 C ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 3628 REMARK Name = DCSD005045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.017 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.063 A ATOM 3 BR LIG 1 3.240 -0.122 3.800 0.00 0.00 -0.046 Br ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.144 A ATOM 5 CL LIG 1 0.915 -2.282 4.952 0.00 0.00 -0.061 Cl ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.099 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 -0.081 0.147 -0.347 0.00 0.00 +0.389 C ATOM 10 O LIG 1 0.748 0.983 -0.873 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 -1.169 -0.208 -0.939 0.00 0.00 -0.240 OA ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 3629 REMARK Name = DCSD005046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.017 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.063 A ATOM 3 BR LIG 1 3.240 -0.123 3.799 0.00 0.00 -0.046 Br ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.144 A ATOM 5 CL LIG 1 0.916 -2.283 4.952 0.00 0.00 -0.061 Cl ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.095 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 -0.078 0.141 -0.332 0.00 0.00 +0.343 C ATOM 10 O LIG 1 0.642 0.950 -0.933 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -1.263 -0.337 -0.823 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 -1.673 0.143 -2.108 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 8 9 TORSDOF 2 ENDMDL MODEL 3630 REMARK Name = DCSD005047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.071 1.152 -0.059 0.00 0.00 +0.022 C ATOM 2 C LIG 1 0.710 0.794 -0.278 0.00 0.00 +0.019 C ATOM 3 C LIG 1 0.543 -0.459 0.477 0.00 0.00 +0.083 C ATOM 4 N LIG 1 1.647 -0.816 1.074 0.00 0.00 -0.244 NA ATOM 5 C LIG 1 -0.763 -1.130 0.478 0.00 0.00 +0.037 C ATOM 6 C LIG 1 -1.787 -0.591 -0.210 0.00 0.00 +0.091 C ATOM 7 C LIG 1 -1.655 0.702 -1.003 0.00 0.00 +0.018 C ATOM 8 C LIG 1 -0.293 1.338 -0.963 0.00 0.00 +0.003 C ATOM 9 C LIG 1 2.555 0.179 0.731 0.00 0.00 +0.099 C ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 -3.028 -1.169 -0.248 0.00 0.00 -0.128 N ATOM 11 H LIG 1 -3.742 -0.720 -0.775 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -3.170 -2.016 0.253 0.00 0.00 +0.000 HD ENDBRANCH 6 10 TORSDOF 1 ENDMDL MODEL 3631 REMARK Name = DCSD005048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.015 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.060 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.243 NA ATOM 5 CA LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.160 A ATOM 6 C LIG 1 0.980 -2.130 4.758 0.00 0.00 +0.052 C ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.026 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -1.869 -1.710 0.880 0.00 0.00 +0.405 C ATOM 9 OXT LIG 1 -2.112 -1.196 -0.275 0.00 0.00 -0.239 OA ATOM 10 O LIG 1 -2.663 -2.549 1.447 0.00 0.00 -0.239 OA ENDBRANCH 5 8 TORSDOF 1 ENDMDL MODEL 3632 REMARK Name = DCSD005049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.339 -0.657 -0.643 0.00 0.00 +0.088 C ATOM 2 N LIG 1 0.020 -0.389 -0.985 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.902 0.227 -0.122 0.00 0.00 +0.165 A ATOM 4 N LIG 1 -2.141 0.366 -0.729 0.00 0.00 -0.223 NA ATOM 5 C LIG 1 -1.977 -0.142 -1.907 0.00 0.00 +0.120 A ATOM 6 C LIG 1 -0.555 0.606 1.123 0.00 0.00 +0.124 C ATOM 7 C LIG 1 0.879 0.359 1.607 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -0.583 -0.631 -2.078 0.00 0.00 +0.102 A ATOM 9 C LIG 1 1.782 -0.315 0.580 0.00 0.00 +0.054 C ATOM 10 BR LIG 1 3.534 -0.631 1.137 0.00 0.00 -0.047 Br ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 -1.396 1.208 2.016 0.00 0.00 -0.125 N ATOM 12 H LIG 1 -1.041 1.450 2.915 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -2.336 1.385 1.739 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 3633 REMARK Name = DCSD005050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.301 1.351 0.859 0.00 0.00 +0.257 C ATOM 2 CL LIG 1 -1.626 2.409 0.682 0.00 0.00 -0.051 Cl ATOM 3 N LIG 1 0.348 1.293 1.973 0.00 0.00 -0.011 NA ENDROOT BRANCH 3 4 ATOM 4 O LIG 1 1.393 0.369 1.890 0.00 0.00 -0.142 OA ATOM 5 H LIG 1 1.297 0.048 0.978 0.00 0.00 +0.000 HD ENDBRANCH 3 4 BRANCH 1 6 ATOM 6 C LIG 1 0.024 0.545 -0.352 0.00 0.00 +0.374 C ATOM 7 O LIG 1 0.796 0.951 -1.197 0.00 0.00 -0.242 OA BRANCH 6 8 ATOM 8 O LIG 1 -0.668 -0.608 -0.285 0.00 0.00 -0.444 OA BRANCH 8 9 ATOM 9 C LIG 1 -0.464 -1.501 -1.383 0.00 0.00 +0.209 C ATOM 10 C LIG 1 -1.301 -2.744 -1.170 0.00 0.00 +0.051 C ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 1 6 TORSDOF 4 ENDMDL MODEL 3634 REMARK Name = DCSD005051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.653 -1.567 -0.007 0.00 0.00 +0.027 A ATOM 2 C LIG 1 0.855 -0.384 -0.003 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -0.532 -0.910 -0.002 0.00 0.00 +0.167 A ATOM 4 N LIG 1 -1.609 -0.061 0.002 0.00 0.00 -0.201 NA ATOM 5 C LIG 1 -1.319 1.209 0.005 0.00 0.00 +0.203 A ATOM 6 N LIG 1 -0.048 1.741 0.005 0.00 0.00 -0.202 N ATOM 7 H LIG 1 0.104 2.744 0.009 0.00 0.00 +0.000 HD ATOM 8 N LIG 1 -0.570 -2.216 -0.006 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 1.088 0.939 0.002 0.00 0.00 +0.175 A ATOM 10 C LIG 1 0.772 -2.582 -0.009 0.00 0.00 +0.101 A ENDROOT BRANCH 9 11 ATOM 11 N LIG 1 2.350 1.467 0.002 0.00 0.00 -0.107 N ATOM 12 H LIG 1 2.449 2.457 0.006 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.124 0.843 -0.000 0.00 0.00 +0.000 HD ENDBRANCH 9 11 BRANCH 5 14 ATOM 14 S LIG 1 -2.641 2.364 0.011 0.00 0.00 -0.009 S ATOM 15 H LIG 1 -3.628 1.464 0.009 0.00 0.00 +0.000 HD ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 3635 REMARK Name = DCSD005052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.379 -1.691 -1.650 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.157 -1.970 -0.848 0.00 0.00 +0.100 A ATOM 3 N LIG 1 0.793 -2.740 -1.399 0.00 0.00 -0.238 NA ATOM 4 C LIG 1 1.894 -2.983 -0.661 0.00 0.00 +0.174 A ATOM 5 C LIG 1 2.930 -3.764 -1.137 0.00 0.00 +0.302 A ATOM 6 N LIG 1 4.053 -4.044 -0.453 0.00 0.00 -0.171 NA ATOM 7 C LIG 1 4.103 -3.496 0.766 0.00 0.00 +0.261 A ATOM 8 N LIG 1 3.162 -2.721 1.338 0.00 0.00 -0.190 NA ATOM 9 C LIG 1 2.059 -2.465 0.625 0.00 0.00 +0.188 A ATOM 10 N LIG 1 1.093 -1.699 1.148 0.00 0.00 -0.222 NA ATOM 11 C LIG 1 -0.008 -1.455 0.411 0.00 0.00 +0.117 A BRANCH 7 12 ATOM 12 N LIG 1 5.261 -3.754 1.532 0.00 0.00 -0.086 N ATOM 13 H LIG 1 6.004 -4.285 1.127 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 5.357 -3.323 2.429 0.00 0.00 +0.000 HD ENDBRANCH 7 12 BRANCH 5 15 ATOM 15 O LIG 1 2.839 -4.307 -2.394 0.00 0.00 -0.263 OA ATOM 16 H LIG 1 3.634 -4.824 -2.584 0.00 0.00 +0.000 HD ENDBRANCH 5 15 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 N LIG 1 -2.519 -2.451 -1.201 0.00 0.00 -0.231 N ATOM 18 H LIG 1 -2.406 -3.050 -0.390 0.00 0.00 +0.000 HD BRANCH 17 23 ATOM 19 C LIG 1 -6.061 -3.145 -1.933 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -6.260 -2.337 -3.053 0.00 0.00 +0.057 A ATOM 21 C LIG 1 -5.210 -1.568 -3.554 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -3.961 -1.606 -2.935 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -3.761 -2.414 -1.816 0.00 0.00 +0.066 A ATOM 24 C LIG 1 -4.811 -3.183 -1.315 0.00 0.00 +0.016 A BRANCH 20 25 ATOM 25 C LIG 1 -7.563 -2.298 -3.698 0.00 0.00 +0.282 C ATOM 26 O LIG 1 -8.355 -3.254 -3.672 0.00 0.00 -0.267 OA ATOM 27 N LIG 1 -7.875 -1.120 -4.382 0.00 0.00 -0.089 N ATOM 28 H LIG 1 -7.218 -0.347 -4.394 0.00 0.00 +0.000 HD BRANCH 27 29 ATOM 29 N LIG 1 -9.085 -1.015 -5.043 0.00 0.00 +0.007 NA ATOM 30 H LIG 1 -9.312 -1.945 -5.392 0.00 0.00 +0.000 HD ATOM 31 H LIG 1 -8.922 -0.438 -5.867 0.00 0.00 +0.000 HD ENDBRANCH 27 29 ENDBRANCH 20 25 ENDBRANCH 17 23 ENDBRANCH 1 17 TORSDOF 7 ENDMDL MODEL 3636 REMARK Name = DCSD005054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.824 0.459 0.539 0.00 0.00 +0.007 A ATOM 2 C LIG 1 -0.699 1.755 1.030 0.00 0.00 +0.077 A ATOM 3 C LIG 1 -1.761 2.346 1.715 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -2.948 1.634 1.925 0.00 0.00 +0.079 A ATOM 5 N LIG 1 -3.999 2.285 2.598 0.00 0.00 -0.178 N ATOM 6 H LIG 1 -3.890 3.281 2.772 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -5.163 1.696 3.045 0.00 0.00 +0.257 C ATOM 8 O LIG 1 -6.094 2.360 3.507 0.00 0.00 -0.272 OA ATOM 9 C LIG 1 -5.208 0.191 3.082 0.00 0.00 +0.149 C ATOM 10 S LIG 1 -4.615 -0.555 1.558 0.00 0.00 -0.102 S ATOM 11 C LIG 1 -3.080 0.334 1.421 0.00 0.00 +0.041 A ATOM 12 C LIG 1 -2.013 -0.247 0.725 0.00 0.00 +0.008 A ENDROOT BRANCH 2 13 ATOM 13 C LIG 1 0.535 2.495 0.824 0.00 0.00 +0.341 C ATOM 14 O LIG 1 0.604 3.727 0.718 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 1.618 1.661 0.761 0.00 0.00 -0.441 OA ATOM 16 C LIG 1 2.896 2.274 0.561 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 2 13 TORSDOF 2 ENDMDL MODEL 3637 REMARK Name = DCSD005055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.805 -1.681 3.908 0.00 0.00 +0.001 A ATOM 2 C LIG 1 1.000 -1.704 2.527 0.00 0.00 +0.016 A ATOM 3 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.065 A ATOM 4 C LIG 1 2.280 0.339 2.673 0.00 0.00 +0.102 A ATOM 5 C LIG 1 2.086 0.363 4.054 0.00 0.00 +0.019 A ATOM 6 C LIG 1 1.348 -0.647 4.672 0.00 0.00 +0.002 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.304 N ATOM 8 C LIG 1 3.097 -1.444 0.003 0.00 0.00 +0.108 C ATOM 9 C LIG 1 3.427 -0.967 -1.413 0.00 0.00 +0.094 C ATOM 10 N LIG 1 2.257 -1.080 -2.293 0.00 0.00 -0.269 NA ATOM 11 C LIG 1 2.599 -0.674 -3.656 0.00 0.00 +0.090 C ATOM 12 C LIG 1 1.159 -0.257 -1.770 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.754 -0.709 -0.365 0.00 0.00 +0.108 C ENDBRANCH 3 7 BRANCH 4 14 ATOM 14 N LIG 1 3.031 1.372 2.068 0.00 0.00 -0.127 N ATOM 15 H LIG 1 3.131 1.381 1.074 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 3.367 2.123 2.634 0.00 0.00 +0.000 HD ENDBRANCH 4 14 TORSDOF 2 ENDMDL MODEL 3638 REMARK Name = DCSD005056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.099 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.147 A ATOM 3 CL LIG 1 1.088 1.869 4.361 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.258 A ATOM 6 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.199 NA ATOM 7 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.147 A ATOM 8 CL LIG 1 0.079 -0.090 -0.626 0.00 0.00 -0.061 Cl ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 -2.636 -1.170 3.329 0.00 0.00 -0.086 N ATOM 10 H LIG 1 -2.885 -1.064 4.291 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -3.210 -1.690 2.697 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 1 12 ATOM 12 C LIG 1 1.734 1.625 1.346 0.00 0.00 +0.239 C ATOM 13 O LIG 1 2.694 1.074 0.803 0.00 0.00 -0.283 OA ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 3639 REMARK Name = DCSD005057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.951 1.748 -3.988 0.00 0.00 +0.121 A ATOM 2 S LIG 1 3.024 2.285 -5.213 0.00 0.00 -0.042 S ATOM 3 C LIG 1 1.675 2.574 -6.234 0.00 0.00 +0.200 A ATOM 4 N LIG 1 0.492 2.301 -5.732 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 0.652 1.827 -4.444 0.00 0.00 +0.074 A ATOM 6 C LIG 1 -0.562 1.458 -3.686 0.00 0.00 +0.053 C ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.882 3.058 -7.488 0.00 0.00 -0.100 N ATOM 8 H LIG 1 2.827 3.213 -7.856 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.108 3.197 -8.146 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 1 10 ATOM 10 C LIG 1 2.487 1.297 -2.679 0.00 0.00 +0.349 C ATOM 11 O LIG 1 1.779 0.905 -1.765 0.00 0.00 -0.244 OA BRANCH 10 12 ATOM 12 O LIG 1 3.847 1.383 -2.657 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 4.479 0.976 -1.453 0.00 0.00 +0.209 C ATOM 14 C LIG 1 5.977 1.136 -1.604 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3640 REMARK Name = DCSD005058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.010 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.049 A ATOM 3 I LIG 1 -0.205 0.379 -0.883 0.00 0.00 -0.041 I ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.170 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.038 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 1.013 -2.072 4.693 0.00 0.00 -0.107 N ATOM 9 H LIG 1 0.390 -2.753 5.070 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.874 -1.841 5.138 0.00 0.00 +0.000 HD ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 3641 REMARK Name = DCSD005059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.009 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 -0.168 0.308 -0.718 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.107 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.168 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.046 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 0.995 -2.084 4.692 0.00 0.00 -0.107 N ATOM 9 H LIG 1 0.363 -2.763 5.056 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.852 -1.861 5.149 0.00 0.00 +0.000 HD ENDBRANCH 6 8 BRANCH 7 11 ATOM 11 C LIG 1 2.898 -0.244 3.625 0.00 0.00 +0.211 C BRANCH 11 12 ATOM 12 O LIG 1 3.684 -1.407 3.854 0.00 0.00 -0.215 OA ATOM 13 H LIG 1 4.481 -1.117 4.326 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 7 11 TORSDOF 3 ENDMDL MODEL 3642 REMARK Name = DCSD005060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.176 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.110 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.993 -2.087 4.691 0.00 0.00 -0.107 N ATOM 8 H LIG 1 0.360 -2.766 5.053 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.851 -1.868 5.148 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 10 ATOM 10 C LIG 1 2.874 -0.252 3.601 0.00 0.00 +0.344 C ATOM 11 O LIG 1 2.990 -0.218 4.832 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 3.880 0.053 2.726 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 5.137 0.432 3.297 0.00 0.00 +0.209 C ATOM 14 C LIG 1 6.116 0.729 2.180 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 5 10 TORSDOF 4 ENDMDL MODEL 3643 REMARK Name = DCSD005061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.525 0.979 -0.476 0.00 0.00 +0.027 C ATOM 2 C LIG 1 -0.184 -0.437 -0.468 0.00 0.00 +0.157 C ATOM 3 N LIG 1 0.529 -0.910 0.510 0.00 0.00 -0.237 NA ATOM 4 C LIG 1 0.762 0.287 1.349 0.00 0.00 +0.099 C ATOM 5 C LIG 1 0.064 1.399 0.641 0.00 0.00 +0.022 C ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -0.646 -1.318 -1.557 0.00 0.00 +0.359 C ATOM 7 O LIG 1 -1.820 -1.495 -1.818 0.00 0.00 -0.243 OA BRANCH 6 8 ATOM 8 O LIG 1 0.442 -1.851 -2.162 0.00 0.00 -0.440 OA ATOM 9 C LIG 1 0.155 -2.736 -3.249 0.00 0.00 +0.256 C ENDBRANCH 6 8 ENDBRANCH 2 6 TORSDOF 2 ENDMDL MODEL 3644 REMARK Name = DCSD005063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.005 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.140 A ATOM 4 CL LIG 1 0.972 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.216 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.168 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.037 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -1.811 -1.670 0.876 0.00 0.00 -0.110 N ATOM 9 H LIG 1 -2.440 -2.326 1.310 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 N LIG 1 -1.967 -1.370 -0.453 0.00 0.00 +0.006 NA ATOM 11 H LIG 1 -1.920 -2.236 -0.989 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -2.910 -1.008 -0.587 0.00 0.00 +0.000 HD ENDBRANCH 8 10 ENDBRANCH 6 8 TORSDOF 2 ENDMDL MODEL 3645 REMARK Name = DCSD005064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.013 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.089 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.356 A ATOM 4 CL LIG 1 0.972 -2.249 4.953 0.00 0.00 -0.004 Cl ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 +0.086 NA ATOM 6 CA LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.308 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.074 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -1.888 -1.722 0.880 0.00 0.00 +0.285 C BRANCH 8 9 ATOM 9 O LIG 1 -2.832 -0.662 0.964 0.00 0.00 -0.208 OA ATOM 10 H LIG 1 -3.630 -0.961 0.499 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 6 8 TORSDOF 2 ENDMDL MODEL 3646 REMARK Name = DCSD005065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.400 -0.599 4.633 0.00 0.00 +0.082 S ATOM 2 O LIG 1 2.801 -0.750 4.289 0.00 0.00 -0.151 OA ATOM 3 O LIG 1 0.935 0.609 5.286 0.00 0.00 -0.151 OA ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 0.180 -3.438 7.280 0.00 0.00 +0.009 A ATOM 5 C LIG 1 0.838 -4.304 6.434 0.00 0.00 +0.037 A ATOM 6 S LIG 1 1.544 -3.489 5.104 0.00 0.00 -0.067 S ATOM 7 C LIG 1 0.969 -1.974 5.658 0.00 0.00 +0.153 A ATOM 8 C LIG 1 0.256 -2.089 6.830 0.00 0.00 +0.027 A ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 N LIG 1 0.431 -0.889 3.249 0.00 0.00 -0.080 NA ATOM 10 H LIG 1 -0.593 -0.948 3.387 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 0.895 -0.513 1.926 0.00 0.00 +0.083 C ATOM 12 C LIG 1 1.765 -1.639 1.354 0.00 0.00 +0.019 C ATOM 13 C LIG 1 1.719 0.775 2.032 0.00 0.00 +0.019 C ATOM 14 C LIG 1 -0.313 -0.282 1.011 0.00 0.00 +0.019 C ENDBRANCH 9 11 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 3647 REMARK Name = DCSD005067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.042 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.209 A ATOM 5 F LIG 1 1.771 -1.106 4.016 0.00 0.00 -0.198 F ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.317 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.078 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -0.335 0.101 2.637 0.00 0.00 +0.083 N ATOM 9 O LIG 1 -0.357 0.074 3.892 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 -1.255 0.630 1.967 0.00 0.00 -0.576 OA ENDBRANCH 6 8 BRANCH 2 11 ATOM 11 C LIG 1 4.045 -2.229 -0.095 0.00 0.00 +0.341 C ATOM 12 O LIG 1 4.166 -2.256 -1.327 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 4.958 -2.759 0.775 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 6.115 -3.377 0.202 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 3648 REMARK Name = DCSD005068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.849 -0.279 3.629 0.00 0.00 +0.478 C ATOM 2 N LIG 1 3.094 -0.820 4.836 0.00 0.00 +0.205 N ATOM 3 H LIG 1 3.927 -0.584 5.363 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 2.437 -1.472 5.250 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 7 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 8 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.107 A ATOM 9 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.117 A ATOM 10 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 N LIG 1 3.738 0.590 3.114 0.00 0.00 +0.205 N ATOM 12 H LIG 1 4.587 0.836 3.611 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.581 1.008 2.204 0.00 0.00 +0.000 HD ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 3649 REMARK Name = DCSD005069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.236 NA ATOM 4 CA LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.082 A ATOM 6 CL LIG 1 3.092 -0.182 3.733 0.00 0.00 -0.081 Cl ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.015 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 0.953 -2.139 4.742 0.00 0.00 +0.406 C ATOM 9 OXT LIG 1 0.498 -1.544 5.786 0.00 0.00 -0.239 OA ATOM 10 O LIG 1 1.593 -3.252 4.796 0.00 0.00 -0.239 OA ENDBRANCH 4 8 TORSDOF 1 ENDMDL MODEL 3650 REMARK Name = DCSD005070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.403 -1.193 3.861 0.00 0.00 +0.008 A ATOM 2 C LIG 1 1.375 -0.610 4.674 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.527 -0.069 4.106 0.00 0.00 +0.008 A ATOM 4 C LIG 1 2.709 -0.111 2.723 0.00 0.00 +0.015 A ATOM 5 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.585 -1.235 2.478 0.00 0.00 +0.015 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.305 N ATOM 8 C LIG 1 3.097 -1.444 0.003 0.00 0.00 +0.108 C ATOM 9 C LIG 1 3.427 -0.967 -1.413 0.00 0.00 +0.094 C ATOM 10 N LIG 1 2.257 -1.080 -2.293 0.00 0.00 -0.269 NA ATOM 11 C LIG 1 2.599 -0.674 -3.656 0.00 0.00 +0.090 C ATOM 12 C LIG 1 1.159 -0.257 -1.770 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.754 -0.709 -0.365 0.00 0.00 +0.108 C ENDBRANCH 5 7 BRANCH 2 14 ATOM 14 C LIG 1 1.183 -0.566 6.133 0.00 0.00 +0.388 C ATOM 15 O LIG 1 0.109 -1.072 6.633 0.00 0.00 -0.241 OA ATOM 16 O LIG 1 2.095 -0.022 6.862 0.00 0.00 -0.241 OA ENDBRANCH 2 14 TORSDOF 2 ENDMDL MODEL 3651 REMARK Name = DCSD005071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.585 -1.236 2.478 0.00 0.00 +0.016 A ATOM 2 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.048 A ATOM 3 C LIG 1 2.709 -0.113 2.724 0.00 0.00 +0.016 A ATOM 4 C LIG 1 2.528 -0.072 4.106 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.375 -0.613 4.675 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.403 -1.195 3.860 0.00 0.00 +0.019 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.305 N ATOM 8 C LIG 1 3.097 -1.444 0.003 0.00 0.00 +0.108 C ATOM 9 C LIG 1 3.427 -0.967 -1.413 0.00 0.00 +0.094 C ATOM 10 N LIG 1 2.257 -1.080 -2.293 0.00 0.00 -0.270 NA ATOM 11 C LIG 1 1.159 -0.257 -1.770 0.00 0.00 +0.094 C ATOM 12 C LIG 1 0.754 -0.709 -0.365 0.00 0.00 +0.108 C BRANCH 10 13 ATOM 13 C LIG 1 2.599 -0.674 -3.656 0.00 0.00 +0.072 C ATOM 14 C LIG 1 1.431 -0.825 -4.571 0.00 0.00 +0.019 C ENDBRANCH 10 13 ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 N LIG 1 1.192 -0.572 6.072 0.00 0.00 -0.128 N ATOM 16 H LIG 1 1.874 -0.111 6.640 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 0.340 -0.921 6.463 0.00 0.00 +0.000 HD ENDBRANCH 5 15 TORSDOF 3 ENDMDL MODEL 3652 REMARK Name = DCSD005072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.144 -1.256 1.856 0.00 0.00 +0.239 A ATOM 2 N LIG 1 0.418 -2.548 2.029 0.00 0.00 -0.040 NA ATOM 3 O LIG 1 0.620 -3.037 0.737 0.00 0.00 -0.240 OA ATOM 4 N LIG 1 0.465 -2.027 -0.215 0.00 0.00 -0.030 NA ATOM 5 C LIG 1 0.172 -0.941 0.499 0.00 0.00 +0.238 A ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -0.155 -0.296 3.003 0.00 0.00 +0.411 C ATOM 7 O LIG 1 -0.400 0.902 2.688 0.00 0.00 -0.239 OA ATOM 8 O LIG 1 -0.131 -0.781 4.168 0.00 0.00 -0.239 OA ENDBRANCH 1 6 BRANCH 5 9 ATOM 9 N LIG 1 -0.071 0.302 0.017 0.00 0.00 -0.102 N ATOM 10 H LIG 1 -0.091 0.499 -0.991 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -0.339 1.080 0.633 0.00 0.00 +0.000 HD ENDBRANCH 5 9 TORSDOF 2 ENDMDL MODEL 3653 REMARK Name = DCSD005073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.032 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.061 A ATOM 3 CL LIG 1 2.493 1.049 0.953 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.035 A ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.137 A ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.239 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 0.955 -2.126 4.720 0.00 0.00 +0.283 C ATOM 9 O LIG 1 1.965 -1.838 5.388 0.00 0.00 -0.267 OA ATOM 10 N LIG 1 -0.020 -3.019 5.182 0.00 0.00 -0.199 N ATOM 11 H LIG 1 -0.856 -3.170 4.627 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.049 -3.686 6.462 0.00 0.00 +0.139 C ENDBRANCH 5 8 TORSDOF 1 ENDMDL MODEL 3654 REMARK Name = DCSD005074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.542 -4.258 3.580 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.031 -3.363 2.640 0.00 0.00 +0.199 A ATOM 3 C LIG 1 0.736 -2.201 2.328 0.00 0.00 +0.075 A ATOM 4 C LIG 1 1.953 -1.934 2.956 0.00 0.00 +0.013 A ATOM 5 C LIG 1 2.464 -2.829 3.896 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 4.111 -2.466 4.748 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 1.758 -3.991 4.208 0.00 0.00 +0.010 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.223 -1.259 1.354 0.00 0.00 +0.165 C ATOM 9 N LIG 1 0.588 0.068 1.454 0.00 0.00 -0.225 NA ATOM 10 C LIG 1 0.053 0.620 0.423 0.00 0.00 +0.101 C ATOM 11 C LIG 1 -0.866 -0.319 -0.307 0.00 0.00 +0.101 C ATOM 12 C LIG 1 -0.576 -0.232 -1.768 0.00 0.00 +0.021 C ATOM 13 C LIG 1 -0.098 0.912 -2.288 0.00 0.00 +0.002 C ATOM 14 C LIG 1 0.184 2.062 -1.444 0.00 0.00 +0.002 C ATOM 15 C LIG 1 0.283 1.971 -0.108 0.00 0.00 +0.021 C ATOM 16 N LIG 1 -0.525 -1.596 0.339 0.00 0.00 -0.225 NA ENDBRANCH 3 8 BRANCH 2 17 ATOM 17 O LIG 1 -1.158 -3.643 2.035 0.00 0.00 -0.286 OA ATOM 18 H LIG 1 -1.511 -4.484 2.364 0.00 0.00 +0.000 HD ENDBRANCH 2 17 TORSDOF 2 ENDMDL MODEL 3655 REMARK Name = DCSD005075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.022 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.086 A ATOM 3 CL LIG 1 3.095 -0.174 3.725 0.00 0.00 -0.080 Cl ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.149 A ATOM 5 CL LIG 1 0.923 -2.278 4.954 0.00 0.00 -0.060 Cl ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.100 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 -0.080 0.148 -0.346 0.00 0.00 +0.389 C ATOM 10 O LIG 1 0.748 0.985 -0.872 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 -1.169 -0.207 -0.939 0.00 0.00 -0.240 OA ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 3656 REMARK Name = DCSD005076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.264 0.374 -1.211 0.00 0.00 +0.124 C ATOM 2 C LIG 1 -0.625 0.293 0.218 0.00 0.00 +0.178 C ATOM 3 N LIG 1 0.177 -0.584 0.815 0.00 0.00 -0.232 N ATOM 4 N LIG 1 1.115 -1.207 -0.022 0.00 0.00 -0.166 NA ATOM 5 C LIG 1 0.099 -0.914 2.235 0.00 0.00 +0.155 C ATOM 6 C LIG 1 0.847 -0.661 -1.167 0.00 0.00 +0.133 C ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.617 1.016 0.709 0.00 0.00 -0.107 N ATOM 8 H LIG 1 -1.864 0.959 1.695 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -2.149 1.643 0.109 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 1 10 ATOM 10 C LIG 1 0.267 1.684 -1.578 0.00 0.00 +0.105 C ATOM 11 N LIG 1 0.689 2.724 -1.869 0.00 0.00 -0.191 NA ENDBRANCH 1 10 TORSDOF 2 ENDMDL MODEL 3657 REMARK Name = DCSD005077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.028 A ATOM 2 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.155 A ATOM 3 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.056 S ATOM 4 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.088 A ATOM 5 CL LIG 1 -1.894 -2.380 -0.305 0.00 0.00 -0.075 Cl ATOM 6 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.020 A ENDROOT BRANCH 2 7 ATOM 7 S LIG 1 -1.128 1.145 -4.782 0.00 0.00 +0.099 S ATOM 8 O LIG 1 -2.489 1.628 -4.941 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 -0.572 0.197 -5.731 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 -0.076 2.483 -4.648 0.00 0.00 +0.040 NA ATOM 11 H LIG 1 -0.494 3.421 -4.614 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.816 2.444 -5.155 0.00 0.00 +0.000 HD ENDBRANCH 7 10 ENDBRANCH 2 7 TORSDOF 2 ENDMDL MODEL 3658 REMARK Name = DCSD005078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.400 -0.599 4.633 0.00 0.00 +0.083 S ATOM 2 O LIG 1 2.801 -0.750 4.289 0.00 0.00 -0.151 OA ATOM 3 O LIG 1 0.935 0.609 5.286 0.00 0.00 -0.151 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 0.256 -2.089 6.830 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.969 -1.974 5.658 0.00 0.00 +0.154 A ATOM 6 S LIG 1 1.547 -3.488 5.106 0.00 0.00 -0.056 S ATOM 7 C LIG 1 0.843 -4.303 6.437 0.00 0.00 +0.088 A ATOM 8 CL LIG 1 1.007 -6.002 6.591 0.00 0.00 -0.075 Cl ATOM 9 C LIG 1 0.182 -3.438 7.282 0.00 0.00 +0.020 A ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 N LIG 1 0.431 -0.889 3.249 0.00 0.00 -0.080 NA ATOM 11 H LIG 1 -0.593 -0.948 3.387 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 0.895 -0.513 1.926 0.00 0.00 +0.083 C ATOM 13 C LIG 1 1.765 -1.639 1.354 0.00 0.00 +0.019 C ATOM 14 C LIG 1 1.719 0.775 2.032 0.00 0.00 +0.019 C ATOM 15 C LIG 1 -0.313 -0.282 1.011 0.00 0.00 +0.019 C ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 3659 REMARK Name = DCSD005079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.371 -2.017 1.559 0.00 0.00 +0.018 A ATOM 2 C LIG 1 3.261 -2.010 2.945 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 4.793 -1.993 4.041 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 1.989 -2.016 3.495 0.00 0.00 +0.107 A ATOM 5 N LIG 1 0.850 -2.028 2.768 0.00 0.00 -0.228 NA ATOM 6 C LIG 1 0.996 -2.034 1.424 0.00 0.00 +0.138 A ATOM 7 C LIG 1 2.221 -2.029 0.777 0.00 0.00 +0.112 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -0.164 -2.047 0.643 0.00 0.00 -0.288 N ATOM 9 C LIG 1 -1.119 -3.153 0.769 0.00 0.00 +0.124 C ATOM 10 C LIG 1 -2.000 -3.217 -0.474 0.00 0.00 +0.164 C ATOM 11 O LIG 1 -2.627 -1.957 -0.708 0.00 0.00 -0.350 OA ATOM 12 C LIG 1 -1.649 -0.950 -0.966 0.00 0.00 +0.164 C ATOM 13 C LIG 1 -0.749 -0.757 0.249 0.00 0.00 +0.124 C ENDBRANCH 6 8 BRANCH 7 14 ATOM 14 C LIG 1 2.340 -2.036 -0.692 0.00 0.00 +0.391 C ATOM 15 O LIG 1 2.382 -0.910 -1.314 0.00 0.00 -0.240 OA ATOM 16 O LIG 1 2.398 -3.168 -1.302 0.00 0.00 -0.240 OA ENDBRANCH 7 14 TORSDOF 2 ENDMDL MODEL 3660 REMARK Name = DCSD005080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.369 -2.018 1.588 0.00 0.00 +0.018 A ATOM 2 C LIG 1 2.229 -2.029 0.791 0.00 0.00 +0.066 A ATOM 3 BR LIG 1 2.429 -2.038 -1.091 0.00 0.00 -0.046 Br ATOM 4 C LIG 1 0.996 -2.034 1.424 0.00 0.00 +0.138 A ATOM 5 N LIG 1 0.834 -2.030 2.766 0.00 0.00 -0.228 NA ATOM 6 C LIG 1 1.964 -2.020 3.507 0.00 0.00 +0.107 A ATOM 7 C LIG 1 3.242 -2.014 2.973 0.00 0.00 +0.100 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 -0.164 -2.047 0.643 0.00 0.00 -0.288 N ATOM 9 C LIG 1 -1.119 -3.153 0.769 0.00 0.00 +0.124 C ATOM 10 C LIG 1 -2.000 -3.217 -0.474 0.00 0.00 +0.164 C ATOM 11 O LIG 1 -2.627 -1.957 -0.708 0.00 0.00 -0.350 OA ATOM 12 C LIG 1 -1.649 -0.950 -0.966 0.00 0.00 +0.164 C ATOM 13 C LIG 1 -0.749 -0.757 0.249 0.00 0.00 +0.124 C ENDBRANCH 4 8 BRANCH 7 14 ATOM 14 C LIG 1 4.426 -2.003 3.842 0.00 0.00 +0.389 C ATOM 15 O LIG 1 5.596 -1.997 3.300 0.00 0.00 -0.240 OA ATOM 16 O LIG 1 4.260 -1.999 5.121 0.00 0.00 -0.240 OA ENDBRANCH 7 14 TORSDOF 2 ENDMDL MODEL 3661 REMARK Name = DCSD005081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.400 -0.599 4.633 0.00 0.00 +0.082 S ATOM 2 O LIG 1 2.801 -0.750 4.289 0.00 0.00 -0.151 OA ATOM 3 O LIG 1 0.935 0.609 5.286 0.00 0.00 -0.151 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 0.256 -2.088 6.830 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.969 -1.974 5.658 0.00 0.00 +0.153 A ATOM 6 S LIG 1 1.544 -3.489 5.104 0.00 0.00 -0.060 S ATOM 7 C LIG 1 0.838 -4.303 6.435 0.00 0.00 +0.065 A ATOM 8 BR LIG 1 0.958 -6.180 6.699 0.00 0.00 -0.042 Br ATOM 9 C LIG 1 0.180 -3.438 7.281 0.00 0.00 +0.015 A ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 N LIG 1 0.431 -0.889 3.249 0.00 0.00 -0.080 NA ATOM 11 H LIG 1 -0.593 -0.948 3.387 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 0.895 -0.513 1.926 0.00 0.00 +0.083 C ATOM 13 C LIG 1 1.765 -1.639 1.354 0.00 0.00 +0.019 C ATOM 14 C LIG 1 1.719 0.775 2.032 0.00 0.00 +0.019 C ATOM 15 C LIG 1 -0.313 -0.282 1.011 0.00 0.00 +0.019 C ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 3662 REMARK Name = DCSD005082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.319 1.246 -0.515 0.00 0.00 +0.008 C ATOM 2 C LIG 1 1.465 0.694 0.823 0.00 0.00 +0.077 C ATOM 3 C LIG 1 0.603 -0.196 1.343 0.00 0.00 +0.027 C ATOM 4 C LIG 1 -0.487 -0.576 0.431 0.00 0.00 +0.101 C ATOM 5 N LIG 1 -1.698 -0.894 0.727 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 -2.338 -0.910 -0.490 0.00 0.00 +0.199 C ATOM 7 N LIG 1 -1.637 -0.648 -1.554 0.00 0.00 -0.223 NA ATOM 8 C LIG 1 -0.254 -0.561 -1.056 0.00 0.00 +0.101 C ATOM 9 C LIG 1 0.488 0.682 -1.410 0.00 0.00 +0.021 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 2.541 1.164 1.700 0.00 0.00 +0.341 C ATOM 11 O LIG 1 2.455 1.191 2.918 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 3.593 1.543 0.933 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 4.731 2.030 1.651 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 3663 REMARK Name = DCSD005083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.052 -2.240 1.792 0.00 0.00 +0.001 A ATOM 2 C LIG 1 1.048 -1.544 1.107 0.00 0.00 +0.017 A ATOM 3 C LIG 1 0.721 -0.458 0.282 0.00 0.00 +0.080 A ATOM 4 N LIG 1 1.722 0.240 -0.391 0.00 0.00 -0.234 N ATOM 5 H LIG 1 2.692 0.022 -0.198 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.378 1.524 -0.975 0.00 0.00 +0.145 C ATOM 7 CA LIG 1 0.017 1.443 -1.652 0.00 0.00 +0.216 C ATOM 8 N LIG 1 -0.988 0.955 -0.729 0.00 0.00 -0.225 N ATOM 9 H LIG 1 -1.970 1.113 -0.922 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.636 -0.104 0.109 0.00 0.00 +0.081 A ATOM 11 C LIG 1 -1.623 -0.798 0.822 0.00 0.00 +0.017 A ATOM 12 C LIG 1 -1.281 -1.863 1.655 0.00 0.00 +0.001 A ENDROOT BRANCH 7 13 ATOM 13 C LIG 1 -0.409 2.845 -2.021 0.00 0.00 +0.386 C ATOM 14 OXT LIG 1 -0.640 3.022 -3.249 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 -0.480 3.658 -1.058 0.00 0.00 -0.244 OA ENDBRANCH 7 13 TORSDOF 1 ENDMDL MODEL 3664 REMARK Name = DCSD005084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.613 -1.012 0.905 0.00 0.00 -0.266 NA ATOM 2 C LIG 1 2.877 -1.661 0.535 0.00 0.00 +0.090 C ATOM 3 C LIG 1 2.649 -2.721 -0.548 0.00 0.00 +0.090 C ATOM 4 N LIG 1 2.011 -2.130 -1.731 0.00 0.00 -0.264 NA ATOM 5 C LIG 1 0.747 -1.482 -1.361 0.00 0.00 +0.090 C ATOM 6 C LIG 1 0.973 -0.423 -0.278 0.00 0.00 +0.090 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.832 0.001 1.936 0.00 0.00 +0.102 C BRANCH 7 9 ATOM 8 C LIG 1 0.064 1.579 2.730 0.00 0.00 +0.003 A ATOM 9 C LIG 1 0.583 0.284 2.720 0.00 0.00 +0.031 A ATOM 10 C LIG 1 -0.058 -0.730 3.431 0.00 0.00 +0.173 A ATOM 11 C LIG 1 -1.218 -0.450 4.153 0.00 0.00 +0.206 A ATOM 12 C LIG 1 -1.737 0.845 4.164 0.00 0.00 +0.175 A ATOM 13 C LIG 1 -1.096 1.859 3.453 0.00 0.00 +0.040 A BRANCH 10 14 ATOM 14 O LIG 1 0.447 -1.997 3.423 0.00 0.00 -0.469 OA ATOM 15 C LIG 1 1.389 -2.324 4.442 0.00 0.00 +0.253 C ENDBRANCH 10 14 BRANCH 11 16 ATOM 16 O LIG 1 -1.847 -1.441 4.849 0.00 0.00 -0.465 OA ATOM 17 C LIG 1 -2.846 -2.183 4.155 0.00 0.00 +0.253 C ENDBRANCH 11 16 BRANCH 12 18 ATOM 18 O LIG 1 -2.869 1.132 4.865 0.00 0.00 -0.468 OA ATOM 19 C LIG 1 -3.333 2.480 4.823 0.00 0.00 +0.253 C ENDBRANCH 12 18 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 20 ATOM 20 C LIG 1 1.794 -3.142 -2.763 0.00 0.00 +0.103 C BRANCH 20 21 ATOM 21 C LIG 1 1.516 -2.491 -4.102 0.00 0.00 -0.004 A ATOM 22 C LIG 1 2.073 -1.248 -4.401 0.00 0.00 -0.000 A ATOM 23 C LIG 1 1.818 -0.648 -5.635 0.00 0.00 +0.029 A ATOM 24 C LIG 1 1.006 -1.292 -6.568 0.00 0.00 +0.140 A ATOM 25 F LIG 1 0.763 -0.717 -7.754 0.00 0.00 -0.204 F ATOM 26 C LIG 1 0.449 -2.535 -6.269 0.00 0.00 +0.029 A ATOM 27 C LIG 1 0.704 -3.134 -5.036 0.00 0.00 -0.000 A ENDBRANCH 20 21 BRANCH 20 28 ATOM 28 C LIG 1 2.949 -4.120 -2.791 0.00 0.00 -0.004 A ATOM 29 C LIG 1 2.910 -5.268 -2.000 0.00 0.00 -0.000 A ATOM 30 C LIG 1 3.974 -6.169 -2.026 0.00 0.00 +0.029 A ATOM 31 C LIG 1 5.077 -5.923 -2.844 0.00 0.00 +0.140 A ATOM 32 F LIG 1 6.098 -6.790 -2.871 0.00 0.00 -0.204 F ATOM 33 C LIG 1 5.116 -4.775 -3.635 0.00 0.00 +0.029 A ATOM 34 C LIG 1 4.052 -3.873 -3.609 0.00 0.00 -0.000 A ENDBRANCH 20 28 ENDBRANCH 4 20 TORSDOF 8 ENDMDL MODEL 3665 REMARK Name = DCSD005085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.599 -0.674 -3.656 0.00 0.00 +0.074 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.257 -1.080 -2.293 0.00 0.00 -0.270 NA ATOM 3 C LIG 1 3.427 -0.967 -1.413 0.00 0.00 +0.094 C ATOM 4 C LIG 1 3.097 -1.444 0.003 0.00 0.00 +0.108 C ATOM 5 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.305 N ATOM 6 C LIG 1 0.754 -0.709 -0.365 0.00 0.00 +0.108 C ATOM 7 C LIG 1 1.159 -0.257 -1.770 0.00 0.00 +0.094 C BRANCH 5 8 ATOM 8 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.049 A ATOM 9 C LIG 1 2.709 -0.112 2.724 0.00 0.00 +0.026 A ATOM 10 C LIG 1 2.527 -0.070 4.106 0.00 0.00 +0.059 A ATOM 11 CL LIG 1 3.725 0.648 5.111 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 1.374 -0.611 4.674 0.00 0.00 +0.011 A ATOM 13 C LIG 1 0.403 -1.194 3.860 0.00 0.00 +0.002 A ATOM 14 C LIG 1 0.585 -1.236 2.478 0.00 0.00 +0.015 A ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 3.293 -1.809 -4.406 0.00 0.00 +0.044 C BRANCH 15 16 ATOM 16 C LIG 1 2.468 -3.087 -4.487 0.00 0.00 +0.134 C BRANCH 16 23 ATOM 17 C LIG 1 5.192 -6.997 -8.159 0.00 0.00 +0.005 C ATOM 18 C LIG 1 4.290 -5.935 -8.101 0.00 0.00 +0.039 C ATOM 19 C LIG 1 4.029 -5.383 -6.861 0.00 0.00 +0.171 C ATOM 20 N LIG 1 4.637 -5.867 -5.750 0.00 0.00 -0.241 N ATOM 21 C LIG 1 4.174 -5.111 -4.668 0.00 0.00 +0.352 C ATOM 22 O LIG 1 4.469 -5.220 -3.494 0.00 0.00 -0.244 OA ATOM 23 N LIG 1 3.202 -4.096 -5.251 0.00 0.00 -0.201 N ATOM 24 C LIG 1 5.504 -6.881 -5.774 0.00 0.00 +0.086 C ATOM 25 N LIG 1 3.146 -4.296 -6.571 0.00 0.00 -0.147 NA ATOM 26 C LIG 1 5.804 -7.476 -6.996 0.00 0.00 +0.019 C ENDBRANCH 16 23 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 3666 REMARK Name = DCSD005086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 7.200 -7.099 0.683 0.00 0.00 +0.000 P ATOM 2 O LIG 1 8.126 -6.550 1.731 0.00 0.00 +0.000 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 6.168 -8.412 1.305 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 5.574 -8.122 2.677 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 4.686 -9.268 3.173 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 4.094 -9.007 4.563 0.00 0.00 +0.000 C BRANCH 6 10 ATOM 7 C LIG 1 1.416 -12.085 5.912 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.778 -12.171 6.199 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.647 -11.171 5.761 0.00 0.00 +0.000 A ATOM 10 C LIG 1 3.154 -10.086 5.037 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.792 -10.001 4.750 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.922 -11.000 5.188 0.00 0.00 +0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 13 ATOM 13 O LIG 1 7.985 -7.739 -0.576 0.00 0.00 +0.000 OA BRANCH 13 14 ATOM 14 C LIG 1 7.307 -8.391 -1.649 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C LIG 1 8.302 -9.301 -2.398 0.00 0.00 +0.000 C ATOM 16 C LIG 1 8.832 -10.405 -1.481 0.00 0.00 +0.000 C ATOM 17 C LIG 1 9.474 -8.512 -2.992 0.00 0.00 +0.000 C ENDBRANCH 14 15 BRANCH 14 18 ATOM 18 O LIG 1 6.771 -7.402 -2.554 0.00 0.00 +0.000 OA BRANCH 18 19 ATOM 19 C LIG 1 5.756 -7.787 -3.382 0.00 0.00 +0.000 C ATOM 20 O LIG 1 5.251 -8.900 -3.434 0.00 0.00 +0.000 OA BRANCH 19 21 ATOM 21 C LIG 1 5.352 -6.607 -4.234 0.00 0.00 +0.000 C ATOM 22 C LIG 1 3.888 -6.665 -4.632 0.00 0.00 +0.000 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 1 23 ATOM 23 C LIG 1 6.115 -5.863 0.001 0.00 0.00 +0.000 C BRANCH 23 24 ATOM 24 C LIG 1 6.869 -4.686 -0.565 0.00 0.00 +0.000 C ATOM 25 O LIG 1 8.101 -4.660 -0.529 0.00 0.00 +0.000 OA ATOM 26 N LIG 1 6.087 -3.675 -1.097 0.00 0.00 +0.000 N ATOM 27 C LIG 1 6.664 -2.508 -1.752 0.00 0.00 +0.000 C ATOM 28 C LIG 1 5.496 -1.868 -2.495 0.00 0.00 +0.000 C ATOM 29 C LIG 1 4.282 -2.245 -1.638 0.00 0.00 +0.000 C ATOM 30 C LIG 1 4.628 -3.656 -1.164 0.00 0.00 +0.000 C BRANCH 29 31 ATOM 31 C LIG 1 2.960 -2.170 -2.399 0.00 0.00 +0.000 C ATOM 32 C LIG 1 2.734 -0.758 -2.956 0.00 0.00 +0.000 C ATOM 33 C LIG 1 1.393 -0.644 -3.676 0.00 0.00 +0.000 C ATOM 34 C LIG 1 0.235 -1.076 -2.782 0.00 0.00 +0.000 C ATOM 35 C LIG 1 0.451 -2.478 -2.223 0.00 0.00 +0.000 C ATOM 36 C LIG 1 1.791 -2.596 -1.500 0.00 0.00 +0.000 C ENDBRANCH 29 31 BRANCH 27 37 ATOM 37 C LIG 1 7.218 -1.503 -0.761 0.00 0.00 +0.000 C ATOM 38 O LIG 1 8.442 -1.229 -0.913 0.00 0.00 -0.500 OA ATOM 39 O LIG 1 6.390 -1.069 0.087 0.00 0.00 -0.500 OA ENDBRANCH 27 37 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 15 ENDMDL MODEL 3667 REMARK Name = DCSD005087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.080 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.355 0.111 2.654 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -0.755 -0.398 3.889 0.00 0.00 +0.032 A ATOM 9 C LIG 1 -1.834 0.175 4.563 0.00 0.00 +0.167 A ATOM 10 F LIG 1 -2.220 -0.313 5.749 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -2.512 1.258 4.002 0.00 0.00 +0.167 A ATOM 12 F LIG 1 -3.547 1.808 4.649 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -2.111 1.766 2.766 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -1.032 1.193 2.092 0.00 0.00 +0.003 A ENDBRANCH 5 7 BRANCH 3 15 ATOM 15 C LIG 1 3.971 -2.281 2.762 0.00 0.00 +0.388 C ATOM 16 O LIG 1 4.954 -2.804 2.116 0.00 0.00 -0.241 OA ATOM 17 O LIG 1 3.908 -2.287 4.048 0.00 0.00 -0.241 OA ENDBRANCH 3 15 TORSDOF 2 ENDMDL MODEL 3668 REMARK Name = DCSD005088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.953 -2.269 2.749 0.00 0.00 +0.000 A ATOM 2 C LIG 1 5.031 -2.843 2.075 0.00 0.00 +0.000 A ATOM 3 C LIG 1 6.067 -3.438 2.794 0.00 0.00 +0.007 A ATOM 4 C LIG 1 6.025 -3.459 4.188 0.00 0.00 +0.080 A ATOM 5 C LIG 1 4.948 -2.885 4.863 0.00 0.00 +0.007 A ATOM 6 C LIG 1 3.912 -2.290 4.143 0.00 0.00 +0.000 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 2.100 -0.471 0.044 0.00 0.00 +0.068 A ATOM 8 C LIG 1 3.136 -1.065 0.763 0.00 0.00 +0.010 A ATOM 9 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 10 C LIG 1 1.584 -1.644 2.522 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.547 -1.050 1.802 0.00 0.00 +0.001 A ATOM 12 C LIG 1 0.805 -0.463 0.563 0.00 0.00 +0.010 A BRANCH 7 13 ATOM 13 C LIG 1 2.363 0.131 -1.225 0.00 0.00 +0.100 C ATOM 14 N LIG 1 2.576 0.620 -2.256 0.00 0.00 -0.191 NA ENDBRANCH 7 13 ENDBRANCH 1 9 BRANCH 4 15 ATOM 15 C LIG 1 7.119 -4.086 4.948 0.00 0.00 +0.388 C ATOM 16 O LIG 1 7.057 -4.091 6.234 0.00 0.00 -0.241 OA ATOM 17 O LIG 1 8.102 -4.609 4.301 0.00 0.00 -0.241 OA ENDBRANCH 4 15 TORSDOF 3 ENDMDL MODEL 3669 REMARK Name = DCSD005089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.313 -2.313 1.662 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.451 -0.374 0.228 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.373 0.201 0.901 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.765 -0.482 1.955 0.00 0.00 +0.080 A ATOM 6 C LIG 1 1.235 -1.738 2.335 0.00 0.00 +0.007 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 -0.000 A ATOM 8 C LIG 1 5.020 -1.414 -0.659 0.00 0.00 -0.003 A ATOM 9 C LIG 1 6.099 -1.988 -1.332 0.00 0.00 -0.011 A ATOM 10 C LIG 1 7.128 -1.084 -1.927 0.00 0.00 +0.032 C ATOM 11 C LIG 1 6.196 -3.376 -1.436 0.00 0.00 +0.054 A ATOM 12 CL LIG 1 7.515 -4.123 -2.262 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 5.216 -4.189 -0.867 0.00 0.00 +0.011 A ATOM 14 C LIG 1 4.137 -3.614 -0.194 0.00 0.00 +0.001 A ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 C LIG 1 -0.373 0.124 2.664 0.00 0.00 +0.388 C ATOM 16 O LIG 1 -0.918 -0.527 3.633 0.00 0.00 -0.241 OA ATOM 17 O LIG 1 -0.788 1.286 2.293 0.00 0.00 -0.241 OA ENDBRANCH 5 15 TORSDOF 2 ENDMDL MODEL 3670 REMARK Name = DCSD005090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.004 1.440 1.859 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -0.766 0.103 2.376 0.00 0.00 +0.000 C ATOM 3 C LIG 1 0.049 -0.760 1.743 0.00 0.00 +0.002 C ATOM 4 C LIG 1 0.776 -0.343 0.504 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -0.061 0.735 -0.187 0.00 0.00 +0.060 C ATOM 6 N LIG 1 -0.180 0.511 -1.456 0.00 0.00 -0.324 N ATOM 7 C LIG 1 -0.859 1.243 -2.524 0.00 0.00 +0.131 C ATOM 8 C LIG 1 0.361 -0.755 -1.725 0.00 0.00 +0.083 C ATOM 9 C LIG 1 0.864 -1.310 -0.624 0.00 0.00 +0.098 C ATOM 10 C LIG 1 -0.693 1.799 0.603 0.00 0.00 +0.017 C ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 1.514 -2.663 -0.569 0.00 0.00 +0.389 C ATOM 12 O LIG 1 2.417 -2.802 0.311 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 1.085 -3.511 -1.409 0.00 0.00 -0.240 OA ENDBRANCH 9 11 TORSDOF 1 ENDMDL MODEL 3671 REMARK Name = DCSD005091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.180 0.511 -1.456 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.061 0.735 -0.187 0.00 0.00 +0.060 C ATOM 3 C LIG 1 0.776 -0.343 0.504 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.864 -1.310 -0.624 0.00 0.00 +0.098 C ATOM 5 C LIG 1 0.049 -0.760 1.743 0.00 0.00 +0.002 C ATOM 6 C LIG 1 -0.766 0.103 2.376 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -1.004 1.440 1.859 0.00 0.00 +0.002 C ATOM 8 C LIG 1 -0.693 1.799 0.603 0.00 0.00 +0.017 C ATOM 9 C LIG 1 0.361 -0.755 -1.725 0.00 0.00 +0.083 C ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 1.514 -2.663 -0.569 0.00 0.00 +0.389 C ATOM 11 O LIG 1 2.417 -2.802 0.311 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 1.085 -3.511 -1.409 0.00 0.00 -0.240 OA ENDBRANCH 4 10 BRANCH 1 13 ATOM 13 C LIG 1 -0.859 1.243 -2.524 0.00 0.00 +0.133 C BRANCH 13 17 ATOM 14 C LIG 1 2.025 3.586 -4.667 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.746 2.281 -5.072 0.00 0.00 -0.000 A ATOM 16 C LIG 1 0.808 1.519 -4.375 0.00 0.00 -0.002 A ATOM 17 C LIG 1 0.149 2.063 -3.273 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.427 3.368 -2.868 0.00 0.00 -0.002 A ATOM 19 C LIG 1 1.365 4.130 -3.564 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 3672 REMARK Name = DCSD005092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.127 A ATOM 2 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 -0.018 S ATOM 3 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.311 A ATOM 4 O LIG 1 0.006 -4.447 1.332 0.00 0.00 -0.258 OA ATOM 5 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 -0.206 NA ATOM 6 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.076 A ATOM 7 C LIG 1 -1.040 -0.160 2.753 0.00 0.00 +0.053 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.012 0.424 -0.157 0.00 0.00 +0.395 C ATOM 9 O LIG 1 -0.364 1.419 0.521 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 0.464 0.435 -1.335 0.00 0.00 -0.240 OA ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 3673 REMARK Name = DCSD005093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.292 -3.013 -1.517 0.00 0.00 +0.021 A ATOM 2 C LIG 1 0.373 -2.451 -0.428 0.00 0.00 +0.067 A ATOM 3 C LIG 1 1.157 -3.254 0.401 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.275 -4.619 0.140 0.00 0.00 +0.090 A ATOM 5 C LIG 1 0.609 -5.181 -0.950 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -0.174 -4.378 -1.778 0.00 0.00 +0.074 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 0.257 -1.098 -0.170 0.00 0.00 -0.287 N ATOM 8 C LIG 1 0.909 -0.390 0.945 0.00 0.00 +0.096 C ATOM 9 C LIG 1 0.377 0.984 0.639 0.00 0.00 +0.079 C ATOM 10 N LIG 1 -0.392 1.024 -0.407 0.00 0.00 -0.228 NA ATOM 11 C LIG 1 0.721 2.166 1.475 0.00 0.00 +0.054 C ATOM 12 C LIG 1 -0.434 -0.273 -0.866 0.00 0.00 +0.182 C ENDBRANCH 2 7 BRANCH 6 13 ATOM 13 C LIG 1 -0.886 -4.979 -2.943 0.00 0.00 +0.419 C ATOM 14 F LIG 1 -1.770 -5.951 -2.574 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -0.051 -5.569 -3.849 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -1.614 -4.077 -3.665 0.00 0.00 -0.166 F ENDBRANCH 6 13 BRANCH 4 17 ATOM 17 N LIG 1 2.067 -5.432 0.978 0.00 0.00 -0.128 N ATOM 18 H LIG 1 2.500 -5.026 1.782 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 2.105 -6.417 0.808 0.00 0.00 +0.000 HD ENDBRANCH 4 17 TORSDOF 3 ENDMDL MODEL 3674 REMARK Name = DCSD005094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.068 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.143 A ATOM 3 CL LIG 1 1.112 1.878 4.327 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.219 NA ATOM 5 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.142 A ATOM 6 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.213 NA ATOM 7 C LIG 1 -2.699 -1.210 3.357 0.00 0.00 +0.074 C ATOM 8 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.173 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 0.131 0.023 -0.313 0.00 0.00 -0.107 N ATOM 10 H LIG 1 -0.456 -0.503 -0.924 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 0.890 0.570 -0.655 0.00 0.00 +0.000 HD ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 3675 REMARK Name = DCSD005095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.951 1.748 -3.988 0.00 0.00 +0.121 A ATOM 2 S LIG 1 3.025 2.279 -5.215 0.00 0.00 -0.049 S ATOM 3 C LIG 1 1.676 2.568 -6.236 0.00 0.00 +0.168 A ATOM 4 CL LIG 1 1.909 3.176 -7.822 0.00 0.00 -0.054 Cl ATOM 5 N LIG 1 0.492 2.299 -5.733 0.00 0.00 -0.231 NA ATOM 6 C LIG 1 0.652 1.828 -4.444 0.00 0.00 +0.073 A ATOM 7 C LIG 1 -0.561 1.461 -3.685 0.00 0.00 +0.053 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.487 1.297 -2.679 0.00 0.00 +0.348 C ATOM 9 O LIG 1 1.779 0.906 -1.764 0.00 0.00 -0.244 OA BRANCH 8 10 ATOM 10 O LIG 1 3.847 1.381 -2.658 0.00 0.00 -0.445 OA BRANCH 10 11 ATOM 11 C LIG 1 4.479 0.974 -1.453 0.00 0.00 +0.209 C ATOM 12 C LIG 1 5.977 1.133 -1.605 0.00 0.00 +0.051 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 3 ENDMDL MODEL 3676 REMARK Name = DCSD005096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.080 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.355 0.111 2.654 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -0.756 -0.397 3.890 0.00 0.00 +0.011 A ATOM 9 C LIG 1 -1.834 0.177 4.563 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 -2.330 -0.450 6.087 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 -2.511 1.259 4.001 0.00 0.00 +0.011 A ATOM 12 C LIG 1 -2.110 1.767 2.765 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -1.032 1.193 2.092 0.00 0.00 +0.000 A ENDBRANCH 5 7 BRANCH 3 14 ATOM 14 C LIG 1 3.971 -2.281 2.762 0.00 0.00 +0.388 C ATOM 15 O LIG 1 4.954 -2.804 2.116 0.00 0.00 -0.241 OA ATOM 16 O LIG 1 3.908 -2.287 4.048 0.00 0.00 -0.241 OA ENDBRANCH 3 14 TORSDOF 2 ENDMDL MODEL 3677 REMARK Name = DCSD005097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.085 A ATOM 3 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.208 NA ATOM 4 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.280 A ATOM 5 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.086 A ATOM 7 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.008 A ATOM 9 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.035 A ATOM 10 BR LIG 1 2.003 2.174 -0.220 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.008 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.082 5.642 -1.541 0.00 0.00 +0.388 C ATOM 13 O LIG 1 -1.673 5.945 -2.721 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 -1.965 6.435 -0.536 0.00 0.00 -0.240 OA ENDBRANCH 6 12 BRANCH 4 15 ATOM 15 O LIG 1 -6.037 2.886 -1.449 0.00 0.00 -0.265 OA ATOM 16 H LIG 1 -6.415 3.742 -1.692 0.00 0.00 +0.000 HD ENDBRANCH 4 15 TORSDOF 2 ENDMDL MODEL 3678 REMARK Name = DCSD005098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.117 0.00 0.00 +0.177 A ATOM 2 O LIG 1 2.807 -1.703 4.728 0.00 0.00 -0.353 OA ATOM 3 N LIG 1 2.629 -1.652 6.105 0.00 0.00 -0.070 NA ATOM 4 C LIG 1 1.467 -1.016 6.280 0.00 0.00 +0.202 A ATOM 5 C LIG 1 0.873 -0.646 5.061 0.00 0.00 +0.069 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.003 A ATOM 11 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDBRANCH 1 9 BRANCH 4 12 ATOM 12 C LIG 1 0.864 -0.729 7.652 0.00 0.00 +0.408 C ATOM 13 O LIG 1 -0.241 -0.118 7.668 0.00 0.00 -0.239 OA ATOM 14 O LIG 1 1.522 -1.127 8.653 0.00 0.00 -0.239 OA ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 3679 REMARK Name = DCSD005100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.608 -5.182 -0.946 0.00 0.00 +0.011 A ATOM 2 C LIG 1 1.542 -4.545 -0.130 0.00 0.00 +0.073 A ATOM 3 C LIG 1 1.425 -3.179 0.130 0.00 0.00 +0.021 A ATOM 4 C LIG 1 0.373 -2.451 -0.428 0.00 0.00 +0.066 A ATOM 5 C LIG 1 -0.561 -3.089 -1.244 0.00 0.00 +0.024 A ATOM 6 C LIG 1 -0.444 -4.454 -1.503 0.00 0.00 +0.081 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.257 -1.098 -0.170 0.00 0.00 -0.287 N ATOM 8 C LIG 1 1.177 -0.315 0.672 0.00 0.00 +0.096 C ATOM 9 C LIG 1 0.490 1.016 0.524 0.00 0.00 +0.079 C ATOM 10 N LIG 1 -0.568 0.974 -0.229 0.00 0.00 -0.228 NA ATOM 11 C LIG 1 1.001 2.244 1.190 0.00 0.00 +0.054 C ATOM 12 C LIG 1 -0.668 -0.338 -0.628 0.00 0.00 +0.182 C ENDBRANCH 4 7 BRANCH 2 13 ATOM 13 C LIG 1 2.666 -5.323 0.465 0.00 0.00 +0.419 C ATOM 14 F LIG 1 2.660 -5.295 1.830 0.00 0.00 -0.166 F ATOM 15 F LIG 1 3.900 -4.871 0.095 0.00 0.00 -0.166 F ATOM 16 F LIG 1 2.655 -6.646 0.126 0.00 0.00 -0.166 F ENDBRANCH 2 13 BRANCH 6 17 ATOM 17 C LIG 1 -1.429 -5.126 -2.365 0.00 0.00 +0.388 C ATOM 18 O LIG 1 -1.299 -6.388 -2.590 0.00 0.00 -0.241 OA ATOM 19 O LIG 1 -2.390 -4.430 -2.867 0.00 0.00 -0.241 OA ENDBRANCH 6 17 TORSDOF 3 ENDMDL MODEL 3680 REMARK Name = DCSD005101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.860 1.411 2.295 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -3.544 0.058 2.422 0.00 0.00 -0.005 A ATOM 3 C LIG 1 -2.373 -0.402 1.841 0.00 0.00 -0.026 A ATOM 4 C LIG 1 -1.861 -1.806 1.823 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.390 -1.573 1.450 0.00 0.00 +0.009 C ATOM 6 C LIG 1 -0.342 -0.297 0.558 0.00 0.00 +0.022 C ATOM 7 C LIG 1 -0.583 -0.621 -0.935 0.00 0.00 +0.026 C ATOM 8 C LIG 1 0.612 -1.319 -1.586 0.00 0.00 +0.097 C ATOM 9 N LIG 1 1.853 -0.587 -1.342 0.00 0.00 -0.246 N ATOM 10 C LIG 1 2.154 -0.304 0.066 0.00 0.00 +0.097 C ATOM 11 C LIG 1 2.696 -0.247 -2.405 0.00 0.00 +0.405 C ATOM 12 O LIG 1 2.449 -0.482 -3.586 0.00 0.00 -0.226 OA ATOM 13 C LIG 1 0.997 0.451 0.718 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -1.526 0.457 1.126 0.00 0.00 -0.027 A ATOM 15 C LIG 1 -1.844 1.802 0.991 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -3.016 2.277 1.585 0.00 0.00 -0.000 A ENDROOT BRANCH 11 17 ATOM 17 O LIG 1 3.840 0.383 -1.992 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 4.757 0.764 -3.024 0.00 0.00 +0.138 C ATOM 19 C LIG 1 5.210 -0.494 -3.763 0.00 0.00 +0.044 C ATOM 20 C LIG 1 5.945 1.450 -2.353 0.00 0.00 +0.044 C ATOM 21 C LIG 1 4.047 1.728 -3.974 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 11 17 TORSDOF 2 ENDMDL MODEL 3681 REMARK Name = DCSD005102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.005 3.060 1.913 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.491 2.359 0.807 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.647 1.456 0.183 0.00 0.00 -0.004 A ATOM 4 C LIG 1 2.896 0.610 -0.968 0.00 0.00 -0.005 C ATOM 5 C LIG 1 1.782 -0.098 -1.208 0.00 0.00 -0.023 C ATOM 6 C LIG 1 0.653 0.209 -0.225 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -0.580 0.797 -0.943 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -1.346 -0.258 -1.742 0.00 0.00 +0.097 C ATOM 9 N LIG 1 -1.672 -1.412 -0.904 0.00 0.00 -0.246 N ATOM 10 C LIG 1 -0.531 -2.054 -0.244 0.00 0.00 +0.097 C ATOM 11 C LIG 1 -2.991 -1.864 -0.804 0.00 0.00 +0.405 C ATOM 12 O LIG 1 -3.950 -1.329 -1.356 0.00 0.00 -0.226 OA ATOM 13 C LIG 1 0.256 -1.041 0.590 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.338 1.244 0.643 0.00 0.00 -0.019 A ATOM 15 C LIG 1 0.851 1.937 1.740 0.00 0.00 -0.004 A ATOM 16 C LIG 1 1.696 2.851 2.376 0.00 0.00 -0.000 A ENDROOT BRANCH 11 17 ATOM 17 O LIG 1 -3.108 -2.980 -0.018 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 -4.431 -3.507 0.135 0.00 0.00 +0.138 C ATOM 19 C LIG 1 -5.309 -2.438 0.784 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -4.334 -4.739 1.032 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.966 -3.887 -1.244 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 11 17 TORSDOF 2 ENDMDL MODEL 3682 REMARK Name = DCSD005103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.136 1.815 -0.197 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.407 2.369 -0.324 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -3.537 1.538 -0.342 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -4.846 2.195 -0.588 0.00 0.00 +0.174 C ATOM 5 O LIG 1 -5.094 3.293 -0.101 0.00 0.00 -0.291 OA ATOM 6 C LIG 1 -5.824 1.461 -1.474 0.00 0.00 +0.071 C ATOM 7 C LIG 1 -6.600 0.394 -0.718 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -5.796 -0.324 0.359 0.00 0.00 +0.113 C ATOM 9 N LIG 1 -4.490 -0.738 -0.115 0.00 0.00 -0.237 N ATOM 10 H LIG 1 -4.293 -1.732 -0.145 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -3.417 0.141 -0.207 0.00 0.00 +0.068 A ATOM 12 C LIG 1 -2.118 -0.387 -0.099 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -0.990 0.437 -0.093 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 3683 REMARK Name = DCSD005104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.355 0.111 2.654 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -0.173 0.660 3.923 0.00 0.00 +0.018 A ATOM 9 C LIG 1 -1.251 1.233 4.596 0.00 0.00 +0.089 A ATOM 10 C LIG 1 -2.512 1.258 4.000 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -2.694 0.709 2.731 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -1.616 0.135 2.058 0.00 0.00 +0.000 A BRANCH 9 13 ATOM 13 N LIG 1 -1.068 1.788 5.880 0.00 0.00 -0.128 N ATOM 14 H LIG 1 -0.150 1.807 6.277 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -1.838 2.238 6.332 0.00 0.00 +0.000 HD ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 3 16 ATOM 16 C LIG 1 3.959 -2.271 2.753 0.00 0.00 +0.341 C ATOM 17 O LIG 1 4.644 -3.217 2.343 0.00 0.00 -0.245 OA BRANCH 16 18 ATOM 18 O LIG 1 4.130 -1.675 3.973 0.00 0.00 -0.441 OA ATOM 19 C LIG 1 5.169 -2.197 4.808 0.00 0.00 +0.256 C ENDBRANCH 16 18 ENDBRANCH 3 16 TORSDOF 4 ENDMDL MODEL 3684 REMARK Name = DCSD005105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.144 -0.718 2.018 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -0.290 -1.845 2.824 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -0.409 -3.149 2.284 0.00 0.00 -0.007 A ATOM 4 C LIG 1 -0.521 -4.240 3.317 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -0.203 -5.649 2.861 0.00 0.00 +0.014 C ATOM 6 C LIG 1 -1.242 -6.130 1.876 0.00 0.00 +0.087 C ATOM 7 C LIG 1 -0.886 -5.772 0.463 0.00 0.00 +0.246 C ATOM 8 O LIG 1 -0.942 -6.645 -0.411 0.00 0.00 -0.273 OA ATOM 9 N LIG 1 -0.569 -4.482 0.135 0.00 0.00 -0.179 N ATOM 10 H LIG 1 -0.433 -4.356 -0.867 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -0.419 -3.293 0.887 0.00 0.00 +0.069 A ATOM 12 C LIG 1 -0.253 -2.138 0.089 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -0.118 -0.866 0.644 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 3685 REMARK Name = DCSD005106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.055 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.036 -2.224 -0.088 0.00 0.00 +0.250 A ATOM 8 O LIG 1 5.000 -2.780 0.695 0.00 0.00 -0.412 OA ATOM 9 C LIG 1 5.873 -3.232 -0.246 0.00 0.00 +0.306 A ATOM 10 N LIG 1 5.493 -2.983 -1.478 0.00 0.00 -0.102 NA ATOM 11 N LIG 1 4.285 -2.320 -1.373 0.00 0.00 -0.107 NA ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.128 N ATOM 13 H LIG 1 -0.322 0.116 3.636 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -1.039 0.560 2.110 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 3686 REMARK Name = DCSD003874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.858 -0.582 -1.404 0.00 0.00 -0.291 N ATOM 2 C LIG 1 -0.115 -1.846 -1.378 0.00 0.00 +0.267 C ATOM 3 O LIG 1 -0.034 -2.608 -2.333 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 -0.992 -2.081 -0.186 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -1.162 -0.852 0.649 0.00 0.00 +0.205 C ATOM 6 C LIG 1 -0.430 0.272 0.529 0.00 0.00 +0.056 A ATOM 7 C LIG 1 -0.637 1.423 1.398 0.00 0.00 +0.016 A ATOM 8 C LIG 1 0.121 2.522 1.299 0.00 0.00 +0.058 A ATOM 9 CL LIG 1 -0.138 3.870 2.345 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 1.174 2.614 0.323 0.00 0.00 +0.013 A ATOM 11 C LIG 1 1.440 1.625 -0.540 0.00 0.00 +0.018 A ATOM 12 C LIG 1 0.642 0.354 -0.532 0.00 0.00 +0.066 A ENDROOT BRANCH 4 13 ATOM 13 C LIG 1 -2.357 -2.551 -0.586 0.00 0.00 +0.170 C ATOM 14 N LIG 1 -2.850 -3.712 -0.247 0.00 0.00 -0.225 NA ATOM 15 C LIG 1 -4.086 -3.691 -0.826 0.00 0.00 +0.101 C ATOM 16 C LIG 1 -4.197 -2.421 -1.495 0.00 0.00 +0.101 C ATOM 17 C LIG 1 -5.307 -2.086 -2.168 0.00 0.00 +0.021 C ATOM 18 C LIG 1 -6.405 -3.050 -2.204 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -6.296 -4.239 -1.576 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -5.080 -4.587 -0.847 0.00 0.00 +0.021 C ATOM 21 N LIG 1 -3.161 -1.721 -1.360 0.00 0.00 -0.225 NA ENDBRANCH 4 13 BRANCH 5 22 ATOM 22 O LIG 1 -2.174 -0.930 1.598 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 -2.221 -0.103 2.081 0.00 0.00 +0.000 HD ENDBRANCH 5 22 BRANCH 1 24 ATOM 24 C LIG 1 1.892 -0.622 -2.465 0.00 0.00 +0.136 C BRANCH 24 26 ATOM 25 C LIG 1 3.956 -0.624 -1.042 0.00 0.00 +0.001 A ATOM 26 C LIG 1 3.118 -1.299 -1.929 0.00 0.00 +0.001 A ATOM 27 C LIG 1 3.420 -2.604 -2.318 0.00 0.00 +0.001 A ATOM 28 C LIG 1 4.561 -3.233 -1.820 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.399 -2.558 -0.933 0.00 0.00 +0.139 A ATOM 30 C LIG 1 5.096 -1.253 -0.544 0.00 0.00 +0.037 A BRANCH 29 31 ATOM 31 O LIG 1 6.513 -3.172 -0.448 0.00 0.00 -0.471 OA ATOM 32 C LIG 1 6.762 -4.506 -0.887 0.00 0.00 +0.253 C ENDBRANCH 29 31 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 5 ENDMDL MODEL 3687 REMARK Name = DCSD003876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.464 -3.207 -2.632 0.00 0.00 +0.121 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -0.993 -1.796 -0.695 0.00 0.00 +0.241 C ATOM 3 O LIG 1 -0.554 -2.719 -0.014 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -1.476 -1.891 -1.997 0.00 0.00 -0.246 N ATOM 5 C LIG 1 -1.930 -0.728 -2.598 0.00 0.00 +0.117 C ATOM 6 S LIG 1 -1.757 0.618 -1.486 0.00 0.00 -0.082 S ATOM 7 S LIG 1 -2.561 -0.519 -4.132 0.00 0.00 -0.028 S ATOM 8 C LIG 1 -1.062 -0.389 -0.170 0.00 0.00 +0.149 C ENDBRANCH 1 4 BRANCH 1 9 ATOM 9 C LIG 1 -2.724 -4.001 -2.329 0.00 0.00 +0.121 C BRANCH 9 10 ATOM 10 N LIG 1 -2.699 -5.303 -2.938 0.00 0.00 -0.246 N ATOM 11 C LIG 1 -3.164 -5.609 -4.222 0.00 0.00 +0.117 C ATOM 12 S LIG 1 -2.949 -7.318 -4.560 0.00 0.00 -0.082 S ATOM 13 C LIG 1 -2.212 -7.675 -2.961 0.00 0.00 +0.149 C ATOM 14 S LIG 1 -3.842 -4.574 -5.345 0.00 0.00 -0.028 S ATOM 15 C LIG 1 -2.172 -6.377 -2.204 0.00 0.00 +0.241 C ATOM 16 O LIG 1 -1.718 -6.306 -1.065 0.00 0.00 -0.274 OA ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 3688 REMARK Name = DCSD003877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.302 0.154 1.709 0.00 0.00 +0.040 A ATOM 2 C LIG 1 2.338 -0.441 2.429 0.00 0.00 +0.142 A ATOM 3 C LIG 1 2.877 -1.654 2.002 0.00 0.00 +0.074 A ATOM 4 C LIG 1 2.381 -2.272 0.854 0.00 0.00 +0.142 A ATOM 5 C LIG 1 1.346 -1.676 0.133 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.041 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 -0.265 0.152 -0.184 0.00 0.00 +0.145 A ATOM 8 O LIG 1 -0.676 -0.529 -1.285 0.00 0.00 -0.451 OA ATOM 9 C LIG 1 -1.678 0.200 -1.842 0.00 0.00 +0.175 A ATOM 10 C LIG 1 -1.910 1.341 -1.109 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -0.993 1.310 -0.032 0.00 0.00 +0.036 A BRANCH 10 12 ATOM 12 C LIG 1 -2.914 2.382 -1.390 0.00 0.00 +0.032 C BRANCH 12 13 ATOM 13 C LIG 1 -2.369 3.506 -2.294 0.00 0.00 +0.037 C BRANCH 13 14 ATOM 14 C LIG 1 -3.387 4.610 -2.542 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 -2.806 5.589 -3.392 0.00 0.00 -0.351 OA ATOM 16 C LIG 1 -3.705 6.660 -3.646 0.00 0.00 +0.174 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 17 ATOM 17 O LIG 1 2.824 0.162 3.549 0.00 0.00 -0.471 OA ATOM 18 C LIG 1 3.883 -0.503 4.237 0.00 0.00 +0.253 C ENDBRANCH 2 17 BRANCH 4 19 ATOM 19 O LIG 1 2.908 -3.455 0.436 0.00 0.00 -0.471 OA ATOM 20 C LIG 1 3.964 -4.009 1.219 0.00 0.00 +0.253 C ENDBRANCH 4 19 TORSDOF 7 ENDMDL MODEL 3689 REMARK Name = DCSD003878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.037 -2.224 -0.087 0.00 0.00 +0.145 A ATOM 2 O LIG 1 4.041 -3.582 -0.132 0.00 0.00 -0.451 OA ATOM 3 C LIG 1 5.155 -3.945 -0.820 0.00 0.00 +0.180 A ATOM 4 C LIG 1 5.862 -2.834 -1.215 0.00 0.00 +0.044 A ATOM 5 C LIG 1 5.136 -1.716 -0.739 0.00 0.00 +0.041 A ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 2.820 -0.243 0.712 0.00 0.00 +0.004 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 8 C LIG 1 1.942 -2.446 1.177 0.00 0.00 +0.004 A ATOM 9 C LIG 1 0.863 -1.873 1.850 0.00 0.00 +0.011 A ATOM 10 C LIG 1 0.762 -0.486 1.954 0.00 0.00 +0.058 A ATOM 11 CL LIG 1 -0.569 0.220 2.786 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 1.741 0.329 1.384 0.00 0.00 +0.011 A ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 C LIG 1 5.397 -5.335 -1.010 0.00 0.00 +0.208 C ATOM 14 O LIG 1 6.371 -5.838 -1.613 0.00 0.00 -0.288 OA ATOM 15 C LIG 1 4.405 -6.328 -0.439 0.00 0.00 +0.081 C ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 3690 REMARK Name = DCSD003879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.054 1.169 -1.045 0.00 0.00 +0.082 A ATOM 2 C LIG 1 -1.220 0.742 -2.052 0.00 0.00 +0.188 A ATOM 3 O LIG 1 -0.127 0.121 -1.535 0.00 0.00 -0.450 OA ATOM 4 C LIG 1 -0.265 0.152 -0.184 0.00 0.00 +0.146 A ATOM 5 C LIG 1 -1.434 0.786 0.168 0.00 0.00 +0.049 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.041 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.040 A ATOM 8 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.142 A ATOM 9 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.074 A ATOM 10 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.142 A ATOM 11 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.040 A BRANCH 8 12 ATOM 12 O LIG 1 1.758 -1.099 4.036 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 2.849 -1.723 4.710 0.00 0.00 +0.253 C ENDBRANCH 8 12 BRANCH 10 14 ATOM 14 O LIG 1 3.973 -2.192 -0.048 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 4.997 -2.783 0.751 0.00 0.00 +0.253 C ENDBRANCH 10 14 ENDBRANCH 4 6 BRANCH 1 16 ATOM 16 C LIG 1 -3.286 1.854 -1.223 0.00 0.00 -0.059 C ATOM 17 C LIG 1 -4.327 2.433 -1.374 0.00 0.00 -0.051 C BRANCH 17 18 ATOM 18 C LIG 1 -5.595 3.139 -1.559 0.00 0.00 +0.258 C BRANCH 18 19 ATOM 19 O LIG 1 -6.504 2.768 -0.532 0.00 0.00 -0.205 OA ATOM 20 H LIG 1 -7.327 3.258 -0.695 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 16 TORSDOF 6 ENDMDL MODEL 3691 REMARK Name = DCSD003880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 -0.696 0.296 2.868 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.037 -2.223 -0.088 0.00 0.00 +0.145 A ATOM 9 O LIG 1 4.992 -2.776 0.704 0.00 0.00 -0.450 OA ATOM 10 C LIG 1 5.945 -3.275 -0.126 0.00 0.00 +0.187 A ATOM 11 C LIG 1 5.609 -3.047 -1.440 0.00 0.00 +0.044 A ATOM 12 C LIG 1 4.370 -2.363 -1.416 0.00 0.00 +0.041 A BRANCH 10 13 ATOM 13 C LIG 1 7.071 -3.916 0.462 0.00 0.00 +0.271 C ATOM 14 O LIG 1 7.242 -4.050 1.695 0.00 0.00 -0.280 OA ENDBRANCH 10 13 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 3692 REMARK Name = DCSD003881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.757 -0.746 -0.264 0.00 0.00 +0.187 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.741 -0.822 0.817 0.00 0.00 -0.149 N ATOM 3 C LIG 1 -3.077 -0.475 0.500 0.00 0.00 +0.414 C ATOM 4 O LIG 1 -3.397 0.341 -0.364 0.00 0.00 -0.226 OA ATOM 5 C LIG 1 -1.373 -1.226 2.126 0.00 0.00 +0.414 C ATOM 6 O LIG 1 -0.461 -2.005 2.396 0.00 0.00 -0.226 OA BRANCH 3 7 ATOM 7 O LIG 1 -3.998 -1.147 1.260 0.00 0.00 -0.441 OA BRANCH 7 8 ATOM 8 C LIG 1 -5.374 -0.851 0.996 0.00 0.00 +0.138 C ATOM 9 C LIG 1 -5.612 0.635 1.262 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -6.218 -1.706 1.938 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.676 -1.198 -0.461 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 5 12 ATOM 12 O LIG 1 -2.160 -0.647 3.091 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.861 -1.000 4.446 0.00 0.00 +0.138 C ATOM 14 C LIG 1 -2.038 -2.509 4.606 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -2.839 -0.246 5.344 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -0.422 -0.584 4.751 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 2 BRANCH 1 18 ATOM 17 C LIG 1 0.273 -3.156 -0.785 0.00 0.00 -0.053 C ATOM 18 C LIG 1 -0.210 -2.085 -0.535 0.00 0.00 -0.065 C BRANCH 17 19 ATOM 19 C LIG 1 0.906 -4.440 -1.117 0.00 0.00 +0.237 C BRANCH 19 20 ATOM 20 C LIG 1 2.328 -4.241 -1.591 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.377 -4.250 -0.671 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.689 -4.069 -1.108 0.00 0.00 +0.011 A ATOM 23 C LIG 1 4.952 -3.877 -2.464 0.00 0.00 +0.058 A ATOM 24 CL LIG 1 6.571 -3.654 -3.003 0.00 0.00 -0.082 Cl ATOM 25 C LIG 1 3.904 -3.868 -3.384 0.00 0.00 +0.011 A ATOM 26 C LIG 1 2.592 -4.050 -2.947 0.00 0.00 +0.000 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 27 O LIG 1 0.891 -5.305 0.017 0.00 0.00 -0.204 OA ATOM 28 H LIG 1 -0.040 -5.434 0.252 0.00 0.00 +0.000 HD ENDBRANCH 19 27 ENDBRANCH 17 19 ENDBRANCH 1 18 BRANCH 1 29 ATOM 29 C LIG 1 0.341 0.285 0.070 0.00 0.00 +0.205 C BRANCH 29 30 ATOM 30 C LIG 1 1.033 0.826 -1.167 0.00 0.00 +0.010 A ATOM 31 C LIG 1 0.536 1.964 -1.803 0.00 0.00 -0.001 A ATOM 32 C LIG 1 1.173 2.463 -2.939 0.00 0.00 +0.011 A ATOM 33 C LIG 1 2.307 1.823 -3.440 0.00 0.00 +0.058 A ATOM 34 CL LIG 1 3.093 2.438 -4.842 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 2.804 0.686 -2.804 0.00 0.00 +0.011 A ATOM 36 C LIG 1 2.167 0.187 -1.668 0.00 0.00 -0.001 A ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 O LIG 1 1.295 -0.269 0.977 0.00 0.00 -0.215 OA ATOM 38 H LIG 1 1.897 0.452 1.213 0.00 0.00 +0.000 HD ENDBRANCH 29 37 ENDBRANCH 1 29 TORSDOF 12 ENDMDL MODEL 3693 REMARK Name = DCSD003882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.050 -1.315 1.344 0.00 0.00 +0.041 A ATOM 2 C LIG 1 -1.233 -1.700 2.672 0.00 0.00 +0.149 A ATOM 3 O LIG 1 -2.137 -2.704 2.917 0.00 0.00 -0.450 OA ATOM 4 C LIG 1 -2.321 -3.090 4.223 0.00 0.00 +0.186 A ATOM 5 C LIG 1 -1.701 -2.576 5.289 0.00 0.00 +0.119 A ATOM 6 C LIG 1 -0.719 -1.491 5.085 0.00 0.00 +0.205 A ATOM 7 O LIG 1 -0.117 -0.972 6.015 0.00 0.00 -0.286 OA ATOM 8 C LIG 1 -0.510 -1.069 3.688 0.00 0.00 +0.077 A ATOM 9 C LIG 1 0.398 -0.053 3.379 0.00 0.00 +0.043 A ATOM 10 C LIG 1 0.578 0.328 2.049 0.00 0.00 +0.139 A ATOM 11 C LIG 1 -0.144 -0.301 1.034 0.00 0.00 +0.040 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -2.035 -3.127 6.603 0.00 0.00 +0.240 C ATOM 13 O LIG 1 -1.520 -2.724 7.639 0.00 0.00 -0.283 OA ENDBRANCH 5 12 BRANCH 10 14 ATOM 14 O LIG 1 1.461 1.317 1.738 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 2.167 1.920 2.821 0.00 0.00 +0.253 C ENDBRANCH 10 14 TORSDOF 2 ENDMDL MODEL 3694 REMARK Name = DCSD003883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.809 -0.405 1.954 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.325 -1.374 2.825 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -1.444 -2.710 2.421 0.00 0.00 +0.074 A ATOM 4 C LIG 1 -1.971 -3.796 3.254 0.00 0.00 +0.205 A ATOM 5 C LIG 1 -2.010 -5.048 2.786 0.00 0.00 +0.124 A ATOM 6 C LIG 1 -1.549 -5.400 1.434 0.00 0.00 +0.349 A ATOM 7 O LIG 1 -1.080 -4.357 0.649 0.00 0.00 -0.421 OA ATOM 8 O LIG 1 -1.587 -6.556 1.029 0.00 0.00 -0.244 OA ATOM 9 C LIG 1 -1.017 -3.032 1.129 0.00 0.00 +0.152 A ATOM 10 C LIG 1 -0.501 -2.077 0.251 0.00 0.00 +0.038 A ATOM 11 C LIG 1 -0.400 -0.756 0.669 0.00 0.00 +0.003 A ENDROOT BRANCH 4 12 ATOM 12 O LIG 1 -2.402 -3.451 4.515 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 -2.727 -4.231 4.978 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 1 ENDMDL MODEL 3695 REMARK Name = DCSD003884 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.040 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.142 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.074 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.142 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.041 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 -0.265 0.152 -0.184 0.00 0.00 +0.146 A ATOM 8 O LIG 1 -0.128 0.121 -1.536 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 -1.221 0.742 -2.051 0.00 0.00 +0.185 A ATOM 10 C LIG 1 -2.055 1.169 -1.044 0.00 0.00 +0.071 A ATOM 11 I LIG 1 -3.826 2.149 -1.260 0.00 0.00 -0.039 I ATOM 12 C LIG 1 -1.433 0.786 0.169 0.00 0.00 +0.046 A ENDBRANCH 6 7 BRANCH 2 13 ATOM 13 O LIG 1 3.973 -2.192 -0.048 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 4.997 -2.783 0.751 0.00 0.00 +0.253 C ENDBRANCH 2 13 BRANCH 4 15 ATOM 15 O LIG 1 1.758 -1.099 4.036 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 2.849 -1.723 4.710 0.00 0.00 +0.253 C ENDBRANCH 4 15 TORSDOF 3 ENDMDL MODEL 3696 REMARK Name = DCSD003885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.701 1.806 -0.139 0.00 0.00 -0.000 C ATOM 2 C LIG 1 -0.729 1.638 0.120 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -1.321 0.446 -0.099 0.00 0.00 +0.001 C ATOM 4 C LIG 1 -0.536 -0.693 -0.648 0.00 0.00 +0.040 C ATOM 5 C LIG 1 0.889 -0.546 -0.202 0.00 0.00 +0.104 C ATOM 6 N LIG 1 1.381 -1.631 0.301 0.00 0.00 -0.148 NA ATOM 7 N LIG 1 0.315 -2.585 0.406 0.00 0.00 -0.146 NA ATOM 8 C LIG 1 -0.763 -2.042 -0.061 0.00 0.00 +0.124 C ATOM 9 C LIG 1 1.538 0.769 -0.297 0.00 0.00 +0.021 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -1.474 2.838 0.618 0.00 0.00 +0.209 C BRANCH 10 11 ATOM 11 O LIG 1 -0.913 3.279 1.841 0.00 0.00 -0.215 OA ATOM 12 H LIG 1 -1.424 4.055 2.127 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 3697 REMARK Name = DCSD003886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.791 0.282 -2.419 0.00 0.00 +0.186 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.258 1.602 -2.583 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -0.729 2.563 -3.355 0.00 0.00 -0.002 A ATOM 4 C LIG 1 -0.205 3.844 -3.514 0.00 0.00 -0.000 A ATOM 5 C LIG 1 0.787 4.137 -2.890 0.00 0.00 -0.000 A ATOM 6 C LIG 1 1.403 3.232 -2.032 0.00 0.00 -0.000 A ATOM 7 C LIG 1 0.925 2.127 -1.915 0.00 0.00 -0.002 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -1.954 -0.129 -3.120 0.00 0.00 +0.095 C ATOM 9 N LIG 1 -2.905 -0.464 -3.695 0.00 0.00 -0.194 NA ENDBRANCH 1 8 BRANCH 1 10 ATOM 10 N LIG 1 -0.168 -0.563 -1.585 0.00 0.00 -0.193 NA BRANCH 10 11 ATOM 11 C LIG 1 -1.052 -1.004 -0.498 0.00 0.00 +0.185 C BRANCH 11 13 ATOM 12 C LIG 1 -1.611 -2.792 1.260 0.00 0.00 +0.002 C ATOM 13 C LIG 1 -0.627 -2.396 0.105 0.00 0.00 +0.023 C ATOM 14 C LIG 1 0.835 -2.359 0.665 0.00 0.00 +0.002 C ATOM 15 C LIG 1 -0.726 -3.500 -1.005 0.00 0.00 +0.002 C ENDBRANCH 11 13 BRANCH 11 16 ATOM 16 C LIG 1 -1.078 0.079 0.514 0.00 0.00 +0.084 C ATOM 17 N LIG 1 -1.105 0.928 1.306 0.00 0.00 -0.195 NA ENDBRANCH 11 16 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 3698 REMARK Name = DCSD003887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.538 -1.224 -0.880 0.00 0.00 +0.003 A ATOM 2 C LIG 1 0.593 -0.905 0.095 0.00 0.00 +0.039 A ATOM 3 C LIG 1 0.404 -1.749 1.190 0.00 0.00 +0.163 A ATOM 4 C LIG 1 1.175 -2.907 1.312 0.00 0.00 +0.104 A ATOM 5 N LIG 1 0.973 -3.759 2.413 0.00 0.00 -0.176 N ATOM 6 H LIG 1 0.189 -3.567 3.030 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 1.781 -4.841 2.705 0.00 0.00 +0.246 C ATOM 8 O LIG 1 1.550 -5.619 3.631 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 3.050 -4.950 1.884 0.00 0.00 +0.092 C ATOM 10 C LIG 1 2.853 -4.545 0.431 0.00 0.00 +0.037 C ATOM 11 C LIG 1 2.122 -3.237 0.334 0.00 0.00 -0.003 A ATOM 12 C LIG 1 2.294 -2.392 -0.767 0.00 0.00 -0.003 A ENDROOT BRANCH 3 13 ATOM 13 O LIG 1 -0.530 -1.423 2.127 0.00 0.00 -0.423 OA BRANCH 13 14 ATOM 14 C LIG 1 -0.035 -0.633 3.177 0.00 0.00 +0.322 C ATOM 15 O LIG 1 1.119 -0.243 3.297 0.00 0.00 -0.250 OA ATOM 16 C LIG 1 -1.134 -0.329 4.151 0.00 0.00 +0.122 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 3699 REMARK Name = DCSD003888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.270 -3.264 1.383 0.00 0.00 +0.127 C ATOM 2 N LIG 1 -1.962 -2.093 0.924 0.00 0.00 -0.167 NA ATOM 3 N LIG 1 -0.535 -2.199 0.847 0.00 0.00 -0.251 N ATOM 4 C LIG 1 -0.037 -3.316 1.219 0.00 0.00 +0.102 C ATOM 5 C LIG 1 -1.140 -4.195 1.632 0.00 0.00 +0.070 C ATOM 6 I LIG 1 -1.270 -5.817 0.347 0.00 0.00 -0.039 I ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.179 -1.013 0.357 0.00 0.00 +0.110 C ATOM 8 C LIG 1 -0.278 -0.701 -1.065 0.00 0.00 +0.057 C ATOM 9 C LIG 1 0.306 0.632 -1.520 0.00 0.00 +0.144 C ATOM 10 O LIG 1 -0.043 1.675 -0.610 0.00 0.00 -0.354 OA ATOM 11 C LIG 1 0.472 1.445 0.701 0.00 0.00 +0.144 C ATOM 12 C LIG 1 -0.101 0.161 1.290 0.00 0.00 +0.057 C ENDBRANCH 3 7 TORSDOF 1 ENDMDL MODEL 3700 REMARK Name = DCSD003889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.380 -0.721 -0.375 0.00 0.00 -0.263 NA ATOM 2 C LIG 1 1.421 -0.173 0.987 0.00 0.00 +0.079 C ATOM 3 C LIG 1 0.578 1.109 1.075 0.00 0.00 +0.063 C ATOM 4 C LIG 1 -0.752 0.981 0.385 0.00 0.00 +0.080 C ATOM 5 C LIG 1 -1.014 -0.048 -0.434 0.00 0.00 +0.145 C ATOM 6 F LIG 1 -2.227 -0.135 -1.028 0.00 0.00 -0.206 F ATOM 7 C LIG 1 0.005 -1.108 -0.737 0.00 0.00 +0.131 C ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 -1.679 1.951 0.638 0.00 0.00 -0.145 N ATOM 9 H LIG 1 -2.584 1.875 0.185 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.462 3.029 1.471 0.00 0.00 +0.425 C ATOM 11 O LIG 1 -0.430 3.266 2.091 0.00 0.00 -0.224 OA BRANCH 10 12 ATOM 12 O LIG 1 -2.583 3.811 1.509 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 -2.505 4.974 2.340 0.00 0.00 +0.138 C ATOM 14 C LIG 1 -2.247 4.529 3.778 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -3.843 5.704 2.236 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -1.369 5.860 1.831 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 4 8 BRANCH 1 17 ATOM 17 C LIG 1 2.288 -1.858 -0.510 0.00 0.00 +0.100 C BRANCH 17 21 ATOM 18 C LIG 1 3.458 -2.501 -4.588 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.213 -1.660 -3.770 0.00 0.00 -0.000 A ATOM 20 C LIG 1 3.833 -1.451 -2.445 0.00 0.00 -0.003 A ATOM 21 C LIG 1 2.697 -2.083 -1.937 0.00 0.00 -0.006 A ATOM 22 C LIG 1 1.942 -2.924 -2.756 0.00 0.00 -0.003 A ATOM 23 C LIG 1 2.323 -3.132 -4.081 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 3701 REMARK Name = DCSD003890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.538 -1.224 -0.880 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.294 -2.392 -0.767 0.00 0.00 +0.032 A ATOM 3 C LIG 1 2.122 -3.237 0.334 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.853 -4.545 0.431 0.00 0.00 +0.037 C ATOM 5 C LIG 1 3.050 -4.950 1.884 0.00 0.00 +0.092 C ATOM 6 C LIG 1 1.781 -4.841 2.705 0.00 0.00 +0.246 C ATOM 7 O LIG 1 1.550 -5.619 3.631 0.00 0.00 -0.273 OA ATOM 8 N LIG 1 0.973 -3.759 2.413 0.00 0.00 -0.176 N ATOM 9 H LIG 1 0.189 -3.567 3.030 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 1.175 -2.907 1.312 0.00 0.00 +0.108 A ATOM 11 C LIG 1 0.404 -1.749 1.190 0.00 0.00 +0.210 A ATOM 12 C LIG 1 0.593 -0.905 0.095 0.00 0.00 +0.043 A ENDROOT BRANCH 2 13 ATOM 13 C LIG 1 3.236 -2.697 -1.836 0.00 0.00 +0.173 C ATOM 14 O LIG 1 4.451 -2.826 -1.688 0.00 0.00 -0.291 OA ATOM 15 C LIG 1 2.679 -2.872 -3.218 0.00 0.00 +0.077 C ENDBRANCH 2 13 BRANCH 11 16 ATOM 16 O LIG 1 -0.529 -1.421 2.127 0.00 0.00 -0.285 OA ATOM 17 H LIG 1 -0.965 -0.588 1.889 0.00 0.00 +0.000 HD ENDBRANCH 11 16 TORSDOF 2 ENDMDL MODEL 3702 REMARK Name = DCSD003891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.324 2.039 -0.634 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -0.466 0.900 -0.392 0.00 0.00 +0.037 A ATOM 3 C LIG 1 -1.841 0.911 -0.649 0.00 0.00 +0.137 A ATOM 4 C LIG 1 -2.402 2.072 -1.148 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -3.819 2.358 -1.506 0.00 0.00 +0.145 C ATOM 6 N LIG 1 -3.747 3.734 -1.960 0.00 0.00 -0.197 N ATOM 7 H LIG 1 -4.553 4.259 -2.287 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -2.463 4.262 -1.903 0.00 0.00 +0.265 C ATOM 9 O LIG 1 -2.079 5.374 -2.211 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 -1.605 3.193 -1.383 0.00 0.00 +0.056 A ATOM 11 C LIG 1 -0.246 3.210 -1.137 0.00 0.00 +0.004 A ENDROOT BRANCH 3 12 ATOM 12 O LIG 1 -2.595 -0.192 -0.413 0.00 0.00 -0.472 OA ATOM 13 C LIG 1 -1.925 -1.344 0.102 0.00 0.00 +0.253 C ENDBRANCH 3 12 TORSDOF 1 ENDMDL MODEL 3703 REMARK Name = DCSD003892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.488 1.089 1.110 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.743 1.902 2.216 0.00 0.00 -0.003 A ATOM 3 C LIG 1 0.705 2.270 3.087 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -0.602 1.806 2.831 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -1.608 2.192 3.719 0.00 0.00 +0.086 A ATOM 6 N LIG 1 -1.412 2.978 4.802 0.00 0.00 -0.246 NA ATOM 7 C LIG 1 -0.149 3.402 5.016 0.00 0.00 +0.099 A ATOM 8 C LIG 1 -0.847 0.988 1.716 0.00 0.00 +0.001 A ATOM 9 C LIG 1 0.929 3.084 4.203 0.00 0.00 +0.021 A ATOM 10 C LIG 1 0.196 0.633 0.861 0.00 0.00 -0.003 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -3.024 1.748 3.528 0.00 0.00 +0.155 C ATOM 12 O LIG 1 -3.863 2.801 4.015 0.00 0.00 -0.350 OA ATOM 13 C LIG 1 -5.250 2.504 3.848 0.00 0.00 +0.143 C ATOM 14 C LIG 1 -5.634 1.251 4.624 0.00 0.00 +0.032 C ATOM 15 C LIG 1 -4.759 0.071 4.213 0.00 0.00 +0.005 C ATOM 16 C LIG 1 -3.282 0.447 4.292 0.00 0.00 +0.036 C ENDBRANCH 5 11 BRANCH 1 17 ATOM 17 C LIG 1 2.602 0.706 0.194 0.00 0.00 +0.132 C BRANCH 17 18 ATOM 18 C LIG 1 3.234 -0.544 0.642 0.00 0.00 +0.078 C ATOM 19 N LIG 1 3.734 -1.530 0.995 0.00 0.00 -0.196 NA ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 3 ENDMDL MODEL 3704 REMARK Name = DCSD003893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.878 2.578 -5.531 0.00 0.00 -0.252 N ATOM 2 C LIG 1 -0.425 1.860 -5.524 0.00 0.00 +0.117 C ATOM 3 C LIG 1 -1.077 1.904 -4.126 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -0.098 1.493 -3.066 0.00 0.00 -0.005 A ATOM 5 C LIG 1 1.266 1.758 -3.224 0.00 0.00 +0.051 A ATOM 6 C LIG 1 2.170 1.385 -2.219 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.714 0.750 -1.064 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.356 0.490 -0.901 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.547 0.863 -1.896 0.00 0.00 -0.004 A ATOM 10 C LIG 1 1.771 2.450 -4.442 0.00 0.00 +0.253 C ATOM 11 O LIG 1 2.941 2.828 -4.424 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 1.910 4.859 -8.954 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.056 3.763 -9.077 0.00 0.00 +0.001 A ATOM 14 C LIG 1 0.716 3.012 -7.951 0.00 0.00 +0.015 A ATOM 15 C LIG 1 1.231 3.358 -6.702 0.00 0.00 +0.054 A ATOM 16 C LIG 1 2.085 4.454 -6.578 0.00 0.00 +0.015 A ATOM 17 C LIG 1 2.424 5.204 -7.704 0.00 0.00 +0.001 A ENDBRANCH 1 15 BRANCH 2 18 ATOM 18 C LIG 1 -0.365 0.430 -6.066 0.00 0.00 -0.000 A ATOM 19 C LIG 1 0.782 -0.340 -5.876 0.00 0.00 +0.034 A ATOM 20 C LIG 1 0.836 -1.644 -6.370 0.00 0.00 +0.139 A ATOM 21 C LIG 1 -0.257 -2.176 -7.053 0.00 0.00 +0.037 A ATOM 22 C LIG 1 -1.404 -1.406 -7.243 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -1.458 -0.103 -6.749 0.00 0.00 -0.002 A BRANCH 20 24 ATOM 24 O LIG 1 1.956 -2.396 -6.184 0.00 0.00 -0.471 OA ATOM 25 C LIG 1 3.036 -1.789 -5.476 0.00 0.00 +0.253 C ENDBRANCH 20 24 ENDBRANCH 2 18 BRANCH 3 26 ATOM 26 C LIG 1 -1.605 3.281 -3.834 0.00 0.00 +0.370 C ATOM 27 O LIG 1 -2.854 3.343 -3.655 0.00 0.00 -0.245 OA ATOM 28 O LIG 1 -0.736 4.197 -3.805 0.00 0.00 -0.245 OA ENDBRANCH 3 26 TORSDOF 4 ENDMDL MODEL 3705 REMARK Name = DCSD003894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.772 0.211 0.521 0.00 0.00 +0.157 A ATOM 2 C LIG 1 -0.449 0.376 -0.161 0.00 0.00 +0.118 A ATOM 3 N LIG 1 -0.337 1.269 -1.094 0.00 0.00 -0.205 NA ATOM 4 C LIG 1 0.848 1.440 -1.768 0.00 0.00 +0.279 C ATOM 5 O LIG 1 0.929 2.126 -2.788 0.00 0.00 -0.265 OA ATOM 6 C LIG 1 2.104 0.819 -1.199 0.00 0.00 +0.062 C ATOM 7 C LIG 1 1.843 -0.267 -0.216 0.00 0.00 +0.006 C ATOM 8 C LIG 1 0.642 -0.536 0.314 0.00 0.00 +0.019 A ATOM 9 C LIG 1 0.356 -1.583 1.298 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.885 -1.659 1.812 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -1.937 -0.750 1.439 0.00 0.00 +0.038 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 1.441 -2.521 1.684 0.00 0.00 +0.167 C ATOM 13 O LIG 1 1.178 -3.858 2.128 0.00 0.00 -0.346 OA ATOM 14 C LIG 1 1.712 -3.707 0.806 0.00 0.00 +0.176 C ENDBRANCH 9 12 BRANCH 1 15 ATOM 15 O LIG 1 -2.784 1.075 0.156 0.00 0.00 -0.469 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.812 2.240 0.944 0.00 0.00 +0.232 C BRANCH 16 20 ATOM 17 C LIG 1 -6.087 4.706 -0.322 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.278 3.751 0.677 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -5.213 2.950 1.088 0.00 0.00 -0.001 A ATOM 20 C LIG 1 -3.958 3.103 0.501 0.00 0.00 +0.021 A ATOM 21 C LIG 1 -3.767 4.058 -0.498 0.00 0.00 -0.001 A ATOM 22 C LIG 1 -4.832 4.859 -0.909 0.00 0.00 -0.000 A ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 3706 REMARK Name = DCSD003895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.004 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.071 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.985 -2.289 2.772 0.00 0.00 +0.419 C ATOM 8 F LIG 1 3.556 -3.324 3.551 0.00 0.00 -0.166 F ATOM 9 F LIG 1 4.624 -1.431 3.622 0.00 0.00 -0.166 F ATOM 10 F LIG 1 4.972 -2.809 1.984 0.00 0.00 -0.166 F ENDBRANCH 3 7 BRANCH 5 11 ATOM 11 C LIG 1 -0.361 0.115 2.658 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -1.572 0.370 2.116 0.00 0.00 +0.082 C BRANCH 12 13 ATOM 13 C LIG 1 -2.643 0.974 2.940 0.00 0.00 +0.341 C ATOM 14 O LIG 1 -2.543 1.282 4.117 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 -3.740 1.119 2.148 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.886 1.696 2.783 0.00 0.00 +0.209 C ATOM 17 C LIG 1 -6.013 1.789 1.777 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 5 11 TORSDOF 5 ENDMDL MODEL 3707 REMARK Name = DCSD003896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.847 0.988 1.716 0.00 0.00 +0.001 A ATOM 2 C LIG 1 -0.602 1.806 2.831 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -1.608 2.192 3.719 0.00 0.00 +0.086 A ATOM 4 N LIG 1 -1.412 2.978 4.802 0.00 0.00 -0.246 NA ATOM 5 C LIG 1 -0.149 3.402 5.016 0.00 0.00 +0.099 A ATOM 6 C LIG 1 0.929 3.084 4.203 0.00 0.00 +0.021 A ATOM 7 C LIG 1 0.705 2.270 3.087 0.00 0.00 +0.003 A ATOM 8 C LIG 1 1.743 1.902 2.216 0.00 0.00 -0.004 A ATOM 9 C LIG 1 1.488 1.089 1.110 0.00 0.00 -0.011 A ATOM 10 C LIG 1 0.196 0.633 0.861 0.00 0.00 -0.004 A ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -3.024 1.748 3.528 0.00 0.00 +0.155 C ATOM 12 O LIG 1 -3.863 2.801 4.015 0.00 0.00 -0.350 OA ATOM 13 C LIG 1 -5.250 2.504 3.848 0.00 0.00 +0.143 C ATOM 14 C LIG 1 -5.634 1.251 4.624 0.00 0.00 +0.032 C ATOM 15 C LIG 1 -4.759 0.071 4.213 0.00 0.00 +0.005 C ATOM 16 C LIG 1 -3.282 0.447 4.292 0.00 0.00 +0.036 C ENDBRANCH 3 11 BRANCH 9 17 ATOM 17 C LIG 1 2.602 0.706 0.194 0.00 0.00 +0.140 C BRANCH 17 18 ATOM 18 C LIG 1 2.728 1.742 -0.922 0.00 0.00 +0.369 C ATOM 19 O LIG 1 2.522 1.303 -2.089 0.00 0.00 -0.245 OA ATOM 20 O LIG 1 3.014 2.912 -0.539 0.00 0.00 -0.245 OA ENDBRANCH 17 18 ENDBRANCH 9 17 TORSDOF 3 ENDMDL MODEL 3708 REMARK Name = DCSD003897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.344 -1.696 -3.123 0.00 0.00 +0.000 A ATOM 2 C LIG 1 4.194 -1.485 -2.361 0.00 0.00 +0.000 A ATOM 3 C LIG 1 3.710 -2.440 -1.428 0.00 0.00 +0.002 A ATOM 4 C LIG 1 4.445 -3.646 -1.287 0.00 0.00 +0.019 A ATOM 5 C LIG 1 4.032 -4.642 -0.384 0.00 0.00 +0.103 A ATOM 6 N LIG 1 4.734 -5.783 -0.255 0.00 0.00 -0.218 NA ATOM 7 C LIG 1 4.293 -6.693 0.618 0.00 0.00 +0.210 A ATOM 8 N LIG 1 3.207 -6.562 1.378 0.00 0.00 -0.122 NA ATOM 9 N LIG 1 2.505 -5.419 1.248 0.00 0.00 -0.144 NA ATOM 10 C LIG 1 2.881 -4.449 0.389 0.00 0.00 +0.120 A ATOM 11 C LIG 1 2.137 -3.263 0.267 0.00 0.00 +0.021 A ATOM 12 C LIG 1 0.974 -3.067 1.048 0.00 0.00 +0.002 A ATOM 13 C LIG 1 0.208 -1.908 0.959 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.587 -0.910 0.081 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.730 -1.077 -0.701 0.00 0.00 +0.000 A ATOM 16 C LIG 1 5.607 -3.833 -2.072 0.00 0.00 +0.002 A ATOM 17 C LIG 1 2.535 -2.245 -0.637 0.00 0.00 +0.002 A ATOM 18 C LIG 1 6.052 -2.873 -2.978 0.00 0.00 +0.000 A ENDROOT BRANCH 7 19 ATOM 19 S LIG 1 5.228 -8.194 0.777 0.00 0.00 -0.073 S ATOM 20 C LIG 1 5.892 -8.322 -0.899 0.00 0.00 +0.077 C ENDBRANCH 7 19 TORSDOF 1 ENDMDL MODEL 3709 REMARK Name = DCSD003898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.491 1.501 0.548 0.00 0.00 +0.107 C ATOM 2 N LIG 1 1.887 0.288 0.019 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 0.925 -0.523 -0.269 0.00 0.00 +0.186 C ATOM 4 N LIG 1 1.107 -1.778 -0.804 0.00 0.00 -0.128 NA ATOM 5 N LIG 1 -0.032 -2.298 -0.960 0.00 0.00 -0.141 NA ATOM 6 C LIG 1 -0.998 -1.423 -0.542 0.00 0.00 +0.135 C ATOM 7 I LIG 1 -2.935 -1.943 -0.654 0.00 0.00 -0.019 I ATOM 8 C LIG 1 -0.504 -0.279 -0.090 0.00 0.00 +0.063 C ATOM 9 C LIG 1 -0.967 1.006 0.473 0.00 0.00 +0.013 C ATOM 10 C LIG 1 0.221 1.889 0.779 0.00 0.00 +0.054 C ATOM 11 BR LIG 1 -0.195 3.560 1.501 0.00 0.00 -0.047 Br ENDROOT TORSDOF 0 ENDMDL MODEL 3710 REMARK Name = DCSD003899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.305 2.180 -1.420 0.00 0.00 +0.064 C ATOM 2 C LIG 1 -2.369 3.107 -0.199 0.00 0.00 +0.100 C ATOM 3 N LIG 1 -1.063 3.204 0.454 0.00 0.00 -0.246 N ATOM 4 C LIG 1 -0.466 1.927 0.858 0.00 0.00 +0.097 C ATOM 5 C LIG 1 -0.367 0.977 -0.333 0.00 0.00 +0.022 C ATOM 6 C LIG 1 -0.481 4.451 0.697 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -0.978 5.525 0.361 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -1.718 0.815 -1.029 0.00 0.00 +0.007 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -3.685 2.017 -2.049 0.00 0.00 +0.207 C BRANCH 9 10 ATOM 10 O LIG 1 -3.558 1.223 -3.214 0.00 0.00 -0.475 OA BRANCH 10 12 ATOM 11 C LIG 1 -5.726 1.919 -3.924 0.00 0.00 +0.058 A ATOM 12 C LIG 1 -4.450 1.458 -4.231 0.00 0.00 +0.148 A ATOM 13 C LIG 1 -4.096 1.240 -5.558 0.00 0.00 +0.133 A ATOM 14 C LIG 1 -5.046 1.496 -6.533 0.00 0.00 +0.108 A ATOM 15 N LIG 1 -6.295 1.945 -6.273 0.00 0.00 -0.242 NA ATOM 16 C LIG 1 -6.603 2.144 -4.972 0.00 0.00 +0.102 A BRANCH 13 17 ATOM 17 C LIG 1 -2.760 0.754 -5.932 0.00 0.00 +0.392 C ATOM 18 O LIG 1 -1.899 0.525 -5.001 0.00 0.00 -0.240 OA ATOM 19 O LIG 1 -2.492 0.571 -7.179 0.00 0.00 -0.240 OA ENDBRANCH 13 17 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 6 20 ATOM 20 O LIG 1 0.716 4.356 1.357 0.00 0.00 -0.442 OA BRANCH 20 21 ATOM 21 C LIG 1 1.378 5.593 1.644 0.00 0.00 +0.138 C ATOM 22 C LIG 1 1.678 6.303 0.324 0.00 0.00 +0.044 C ATOM 23 C LIG 1 2.674 5.261 2.381 0.00 0.00 +0.044 C ATOM 24 C LIG 1 0.462 6.443 2.524 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 6 20 TORSDOF 6 ENDMDL MODEL 3711 REMARK Name = DCSD003900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.008 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.104 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.227 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.154 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.036 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 1.005 -2.068 4.677 0.00 0.00 -0.160 N ATOM 8 H LIG 1 1.878 -1.767 5.121 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.235 -2.983 5.403 0.00 0.00 +0.247 C ATOM 10 O LIG 1 -0.837 -3.482 5.078 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 0.884 -3.336 6.718 0.00 0.00 +0.097 C ENDBRANCH 5 7 BRANCH 2 12 ATOM 12 C LIG 1 -0.084 0.157 -0.362 0.00 0.00 +0.420 C ATOM 13 F LIG 1 -1.258 0.856 -0.377 0.00 0.00 -0.166 F ATOM 14 F LIG 1 -0.206 -0.779 -1.351 0.00 0.00 -0.166 F ATOM 15 F LIG 1 0.864 1.031 -0.819 0.00 0.00 -0.166 F ENDBRANCH 2 12 TORSDOF 2 ENDMDL MODEL 3712 REMARK Name = DCSD003901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.017 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.073 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.017 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.030 A ATOM 6 I LIG 1 -0.842 0.370 2.958 0.00 0.00 -0.043 I ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 3.999 -2.205 -0.066 0.00 0.00 -0.179 N ATOM 9 H LIG 1 4.731 -2.626 0.519 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 4.215 -2.280 -1.448 0.00 0.00 +0.246 C ATOM 11 O LIG 1 3.491 -1.849 -2.340 0.00 0.00 -0.273 OA ATOM 12 C LIG 1 5.508 -2.983 -1.775 0.00 0.00 +0.097 C ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 3713 REMARK Name = DCSD003902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.004 1.440 1.859 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -0.766 0.103 2.376 0.00 0.00 +0.000 C ATOM 3 C LIG 1 0.049 -0.760 1.743 0.00 0.00 +0.002 C ATOM 4 C LIG 1 0.776 -0.343 0.504 0.00 0.00 +0.020 C ATOM 5 C LIG 1 -0.061 0.735 -0.187 0.00 0.00 +0.060 C ATOM 6 N LIG 1 -0.180 0.511 -1.456 0.00 0.00 -0.326 N ATOM 7 C LIG 1 0.361 -0.755 -1.725 0.00 0.00 +0.079 C ATOM 8 C LIG 1 0.864 -1.310 -0.624 0.00 0.00 +0.061 C ATOM 9 C LIG 1 -0.693 1.799 0.603 0.00 0.00 +0.017 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.859 1.244 -2.524 0.00 0.00 +0.106 C ATOM 11 C LIG 1 0.144 2.121 -3.243 0.00 0.00 +0.026 C ENDBRANCH 6 10 BRANCH 8 12 ATOM 12 C LIG 1 1.488 -2.619 -0.578 0.00 0.00 +0.236 C ATOM 13 O LIG 1 1.947 -3.111 0.455 0.00 0.00 -0.283 OA ENDBRANCH 8 12 TORSDOF 2 ENDMDL MODEL 3714 REMARK Name = DCSD003903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.435 -1.594 -2.017 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.707 -1.277 -1.272 0.00 0.00 +0.002 A ATOM 3 C LIG 1 0.579 -0.364 -0.240 0.00 0.00 +0.020 A ATOM 4 C LIG 1 1.533 0.185 0.717 0.00 0.00 +0.081 C ATOM 5 N LIG 1 0.834 1.059 1.518 0.00 0.00 -0.175 N ATOM 6 H LIG 1 1.252 1.587 2.275 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.507 1.136 1.172 0.00 0.00 +0.269 C ATOM 8 O LIG 1 -1.396 1.802 1.666 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 2.836 -0.078 0.833 0.00 0.00 +0.057 C ATOM 10 BR LIG 1 3.961 0.664 2.113 0.00 0.00 -0.047 Br ATOM 11 C LIG 1 -0.666 0.214 0.035 0.00 0.00 +0.057 A ATOM 12 C LIG 1 -1.806 -0.082 -0.685 0.00 0.00 +0.005 A ATOM 13 C LIG 1 -1.679 -1.002 -1.727 0.00 0.00 +0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 3715 REMARK Name = DCSD003904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.756 -1.101 4.129 0.00 0.00 +0.000 C ATOM 8 C LIG 1 1.008 -0.283 4.907 0.00 0.00 +0.001 C BRANCH 8 9 ATOM 9 C LIG 1 1.010 -0.346 6.356 0.00 0.00 +0.013 C ATOM 10 C LIG 1 0.302 0.424 7.201 0.00 0.00 +0.069 C ATOM 11 BR LIG 1 -0.877 1.786 6.690 0.00 0.00 -0.042 Br ATOM 12 BR LIG 1 0.455 0.175 9.059 0.00 0.00 -0.042 Br ENDBRANCH 8 9 ENDBRANCH 4 7 TORSDOF 2 ENDMDL MODEL 3716 REMARK Name = DCSD003905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.862 -3.063 4.846 0.00 0.00 -0.179 N ATOM 2 H LIG 1 5.649 -3.290 4.243 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 3.763 -2.473 4.226 0.00 0.00 +0.250 C ATOM 4 O LIG 1 2.713 -2.120 4.755 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 5.304 -4.015 8.918 0.00 0.00 +0.000 A ATOM 6 C LIG 1 4.126 -3.422 8.464 0.00 0.00 +0.001 A ATOM 7 C LIG 1 3.979 -3.106 7.114 0.00 0.00 +0.017 A ATOM 8 C LIG 1 5.011 -3.383 6.216 0.00 0.00 +0.073 A ATOM 9 C LIG 1 6.189 -3.977 6.670 0.00 0.00 +0.017 A ATOM 10 C LIG 1 6.336 -4.292 8.020 0.00 0.00 +0.001 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 4.011 -2.300 2.731 0.00 0.00 +0.114 C BRANCH 11 12 ATOM 12 C LIG 1 2.763 -2.299 1.909 0.00 0.00 -0.007 A ATOM 13 C LIG 1 2.075 -3.475 1.610 0.00 0.00 +0.031 A ATOM 14 BR LIG 1 2.678 -5.162 2.232 0.00 0.00 -0.049 Br ATOM 15 C LIG 1 0.914 -3.427 0.838 0.00 0.00 +0.006 A ATOM 16 C LIG 1 0.441 -2.203 0.365 0.00 0.00 +0.001 A ATOM 17 C LIG 1 1.129 -1.027 0.664 0.00 0.00 -0.000 A ATOM 18 C LIG 1 2.289 -1.075 1.436 0.00 0.00 -0.003 A ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 3717 REMARK Name = DCSD003906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.070 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.290 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.075 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.726 -1.080 4.098 0.00 0.00 +0.081 N ATOM 8 O LIG 1 2.224 -0.120 4.729 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 1.166 -2.043 4.672 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 3 10 ATOM 10 C LIG 1 3.982 -2.284 2.716 0.00 0.00 +0.009 C ATOM 11 C LIG 1 4.340 -3.579 2.607 0.00 0.00 +0.046 C BRANCH 11 12 ATOM 12 C LIG 1 5.478 -4.082 3.403 0.00 0.00 +0.234 C ATOM 13 O LIG 1 5.845 -5.250 3.341 0.00 0.00 -0.283 OA ENDBRANCH 11 12 ENDBRANCH 3 10 TORSDOF 3 ENDMDL MODEL 3718 REMARK Name = DCSD003907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.039 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.196 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.042 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.972 -2.279 2.732 0.00 0.00 +0.006 C ATOM 8 C LIG 1 5.256 -2.320 2.317 0.00 0.00 +0.038 C BRANCH 8 9 ATOM 9 C LIG 1 6.306 -2.979 3.145 0.00 0.00 +0.174 C ATOM 10 O LIG 1 6.059 -3.487 4.236 0.00 0.00 -0.291 OA ATOM 11 C LIG 1 7.707 -2.969 2.592 0.00 0.00 +0.077 C ENDBRANCH 8 9 ENDBRANCH 3 7 BRANCH 4 12 ATOM 12 O LIG 1 1.733 -1.084 4.038 0.00 0.00 -0.287 OA ATOM 13 H LIG 1 0.921 -0.645 4.334 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 3 ENDMDL MODEL 3719 REMARK Name = DCSD003908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.290 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.933 -2.257 2.735 0.00 0.00 +0.081 N ATOM 8 O LIG 1 3.876 -2.266 3.989 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 4.894 -2.767 2.109 0.00 0.00 -0.576 OA ENDBRANCH 3 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.361 0.114 2.656 0.00 0.00 +0.007 C ATOM 11 C LIG 1 -1.209 1.030 2.135 0.00 0.00 +0.086 C BRANCH 11 12 ATOM 12 C LIG 1 -2.370 1.625 2.946 0.00 0.00 +0.388 C ATOM 13 O LIG 1 -3.101 2.474 2.365 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 -2.452 1.180 4.129 0.00 0.00 -0.240 OA ENDBRANCH 11 12 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 3720 REMARK Name = DCSD003909 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.099 C ATOM 2 N LIG 1 2.551 -0.382 4.872 0.00 0.00 -0.244 NA ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.764 -0.242 0.624 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.721 -0.264 2.018 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 7 C LIG 1 0.921 -1.873 1.939 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.964 -1.852 0.545 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 2 9 ATOM 9 C LIG 1 2.395 -0.503 6.263 0.00 0.00 +0.081 A ATOM 10 C LIG 1 1.514 0.340 6.942 0.00 0.00 +0.019 A ATOM 11 C LIG 1 1.359 0.220 8.323 0.00 0.00 +0.002 A ATOM 12 C LIG 1 2.084 -0.742 9.025 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.965 -1.585 8.347 0.00 0.00 +0.002 A ATOM 14 C LIG 1 3.120 -1.465 6.966 0.00 0.00 +0.019 A ENDBRANCH 2 9 TORSDOF 2 ENDMDL MODEL 3721 REMARK Name = DCSD003910 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.069 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.290 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.075 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.726 -1.080 4.098 0.00 0.00 +0.081 N ATOM 8 O LIG 1 2.224 -0.120 4.729 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 1.166 -2.043 4.672 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 3 10 ATOM 10 C LIG 1 3.982 -2.284 2.716 0.00 0.00 +0.006 C ATOM 11 C LIG 1 4.343 -3.582 2.610 0.00 0.00 +0.001 C BRANCH 11 12 ATOM 12 C LIG 1 5.447 -4.159 3.352 0.00 0.00 +0.013 C ATOM 13 C LIG 1 5.875 -5.433 3.309 0.00 0.00 +0.069 C ATOM 14 BR LIG 1 5.125 -6.788 2.256 0.00 0.00 -0.042 Br ATOM 15 BR LIG 1 7.336 -5.975 4.362 0.00 0.00 -0.042 Br ENDBRANCH 11 12 ENDBRANCH 3 10 TORSDOF 3 ENDMDL MODEL 3722 REMARK Name = DCSD003911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.070 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.290 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.075 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.982 -2.284 2.716 0.00 0.00 +0.019 C ATOM 8 C LIG 1 4.052 -3.586 3.060 0.00 0.00 +0.069 C ATOM 9 BR LIG 1 2.729 -4.853 2.665 0.00 0.00 -0.042 Br ATOM 10 BR LIG 1 5.546 -4.254 3.979 0.00 0.00 -0.042 Br ENDBRANCH 3 7 BRANCH 4 11 ATOM 11 N LIG 1 1.726 -1.080 4.098 0.00 0.00 +0.081 N ATOM 12 O LIG 1 2.224 -0.120 4.729 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 1.166 -2.043 4.672 0.00 0.00 -0.576 OA ENDBRANCH 4 11 TORSDOF 2 ENDMDL MODEL 3723 REMARK Name = DCSD003912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.107 -1.679 2.954 0.00 0.00 -0.244 NA ATOM 2 C LIG 1 3.970 -2.278 2.735 0.00 0.00 +0.102 C ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 7.982 -3.840 5.112 0.00 0.00 +0.000 A ATOM 4 C LIG 1 7.068 -3.030 5.786 0.00 0.00 +0.002 A ATOM 5 C LIG 1 6.112 -2.311 5.068 0.00 0.00 +0.019 A ATOM 6 C LIG 1 6.070 -2.403 3.677 0.00 0.00 +0.081 A ATOM 7 C LIG 1 6.984 -3.213 3.003 0.00 0.00 +0.019 A ATOM 8 C LIG 1 7.940 -3.932 3.721 0.00 0.00 +0.002 A ENDBRANCH 1 6 BRANCH 2 9 ATOM 9 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.058 A ATOM 10 C LIG 1 1.678 -2.330 1.789 0.00 0.00 +0.197 A ATOM 11 C LIG 1 0.644 -1.712 1.085 0.00 0.00 +0.042 A ATOM 12 C LIG 1 0.811 -0.418 0.593 0.00 0.00 +0.003 A ATOM 13 C LIG 1 2.011 0.260 0.806 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.045 -0.357 1.511 0.00 0.00 +0.005 A BRANCH 10 15 ATOM 15 O LIG 1 1.496 -3.596 2.260 0.00 0.00 -0.286 OA ATOM 16 H LIG 1 0.612 -3.917 2.024 0.00 0.00 +0.000 HD ENDBRANCH 10 15 ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 3724 REMARK Name = DCSD003913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.974 -2.279 2.730 0.00 0.00 +0.269 C ATOM 2 O LIG 1 5.000 -2.661 2.155 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 3.786 -2.373 4.117 0.00 0.00 -0.175 N ATOM 4 H LIG 1 2.898 -2.024 4.468 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 1.479 0.283 1.635 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.525 -0.340 2.316 0.00 0.00 +0.004 A ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.051 A ATOM 8 C LIG 1 2.186 -2.341 1.006 0.00 0.00 -0.017 A ATOM 9 C LIG 1 2.544 -3.748 0.650 0.00 0.00 +0.031 C ATOM 10 C LIG 1 1.141 -1.719 0.325 0.00 0.00 -0.004 A ATOM 11 C LIG 1 0.787 -0.406 0.639 0.00 0.00 -0.000 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 4.675 -2.893 5.091 0.00 0.00 +0.074 A ATOM 13 C LIG 1 4.307 -2.903 6.436 0.00 0.00 +0.023 A ATOM 14 C LIG 1 5.181 -3.414 7.395 0.00 0.00 +0.077 A ATOM 15 C LIG 1 6.424 -3.917 7.008 0.00 0.00 +0.290 A ATOM 16 C LIG 1 6.792 -3.907 5.663 0.00 0.00 +0.077 A ATOM 17 C LIG 1 5.917 -3.396 4.704 0.00 0.00 +0.023 A BRANCH 15 18 ATOM 18 N LIG 1 7.314 -4.437 7.984 0.00 0.00 +0.081 N ATOM 19 O LIG 1 6.964 -4.436 9.189 0.00 0.00 +0.042 OA ATOM 20 O LIG 1 8.427 -4.884 7.615 0.00 0.00 -0.576 OA ENDBRANCH 15 18 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 3725 REMARK Name = DCSD003914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.056 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.230 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.177 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.040 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.005 A ENDROOT BRANCH 1 8 ATOM 7 N LIG 1 -1.089 -0.629 3.434 0.00 0.00 -0.231 NA ATOM 8 C LIG 1 -0.371 0.123 2.637 0.00 0.00 +0.064 C ATOM 9 C LIG 1 -0.642 1.611 2.419 0.00 0.00 +0.052 C BRANCH 7 12 ATOM 10 C LIG 1 -4.473 0.424 4.215 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -3.412 -0.128 3.505 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -2.157 -0.102 4.090 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -1.900 0.427 5.308 0.00 0.00 -0.225 NA ATOM 14 C LIG 1 -2.955 0.954 5.968 0.00 0.00 +0.101 A ATOM 15 C LIG 1 -4.248 0.977 5.471 0.00 0.00 +0.021 A ENDBRANCH 7 12 ENDBRANCH 1 8 BRANCH 2 16 ATOM 16 O LIG 1 1.766 -1.101 4.039 0.00 0.00 -0.283 OA ATOM 17 H LIG 1 0.962 -0.665 4.360 0.00 0.00 +0.000 HD ENDBRANCH 2 16 BRANCH 3 18 ATOM 18 O LIG 1 3.896 -2.236 2.694 0.00 0.00 -0.468 OA ATOM 19 C LIG 1 4.960 -2.799 1.929 0.00 0.00 +0.253 C ENDBRANCH 3 18 TORSDOF 4 ENDMDL MODEL 3726 REMARK Name = DCSD003915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.974 -2.279 2.730 0.00 0.00 +0.269 C ATOM 2 O LIG 1 5.000 -2.661 2.155 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 3.786 -2.373 4.117 0.00 0.00 -0.175 N ATOM 4 H LIG 1 2.898 -2.024 4.468 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 1.479 0.283 1.635 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.525 -0.340 2.316 0.00 0.00 +0.004 A ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.051 A ATOM 8 C LIG 1 2.186 -2.341 1.006 0.00 0.00 -0.017 A ATOM 9 C LIG 1 2.544 -3.748 0.650 0.00 0.00 +0.031 C ATOM 10 C LIG 1 1.141 -1.719 0.325 0.00 0.00 -0.004 A ATOM 11 C LIG 1 0.787 -0.406 0.639 0.00 0.00 -0.000 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 4.675 -2.893 5.091 0.00 0.00 +0.074 A ATOM 13 C LIG 1 4.306 -2.903 6.436 0.00 0.00 +0.016 A ATOM 14 C LIG 1 5.181 -3.414 7.395 0.00 0.00 -0.003 A ATOM 15 C LIG 1 6.424 -3.916 7.009 0.00 0.00 -0.022 A ATOM 16 C LIG 1 7.359 -4.463 8.034 0.00 0.00 +0.031 C ATOM 17 C LIG 1 6.792 -3.907 5.664 0.00 0.00 -0.003 A ATOM 18 C LIG 1 5.917 -3.396 4.705 0.00 0.00 +0.016 A ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 3727 REMARK Name = DCSD003916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.422 -2.502 5.170 0.00 0.00 +0.250 C ATOM 2 O LIG 1 0.873 -3.563 4.890 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 2.356 -2.277 6.178 0.00 0.00 -0.179 N ATOM 4 H LIG 1 2.706 -1.325 6.261 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.874 -3.217 7.100 0.00 0.00 +0.069 A ATOM 6 C LIG 1 3.278 -2.821 8.375 0.00 0.00 -0.007 A ATOM 7 C LIG 1 3.786 -3.763 9.269 0.00 0.00 -0.003 A ATOM 8 C LIG 1 3.890 -5.101 8.889 0.00 0.00 -0.000 A ATOM 9 C LIG 1 3.486 -5.497 7.614 0.00 0.00 +0.001 A ATOM 10 C LIG 1 2.978 -4.555 6.720 0.00 0.00 +0.016 A BRANCH 6 11 ATOM 11 C LIG 1 3.178 -1.395 8.809 0.00 0.00 +0.024 C ATOM 12 C LIG 1 2.226 -1.212 10.005 0.00 0.00 +0.005 C ATOM 13 C LIG 1 4.553 -0.784 9.134 0.00 0.00 +0.005 C ENDBRANCH 6 11 ENDBRANCH 3 5 BRANCH 1 14 ATOM 14 C LIG 1 1.133 -1.218 4.396 0.00 0.00 +0.114 C BRANCH 14 18 ATOM 15 C LIG 1 -2.967 0.006 4.533 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.072 0.456 5.504 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -0.736 0.057 5.459 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -0.296 -0.792 4.444 0.00 0.00 -0.013 A ATOM 19 C LIG 1 -1.191 -1.241 3.473 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -2.527 -0.842 3.518 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 1 14 TORSDOF 4 ENDMDL MODEL 3728 REMARK Name = DCSD003917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.476 -1.171 0.930 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -2.079 -2.375 0.568 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -2.850 -3.076 1.495 0.00 0.00 +0.193 A ATOM 4 C LIG 1 -3.019 -2.572 2.784 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -2.416 -1.368 3.147 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -1.645 -0.667 2.220 0.00 0.00 -0.023 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -3.439 -4.254 1.140 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 -3.228 -4.468 0.218 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 6 9 ATOM 9 C LIG 1 -0.989 0.645 2.615 0.00 0.00 +0.022 C ATOM 10 C LIG 1 0.539 0.522 2.550 0.00 0.00 +0.005 C BRANCH 9 11 ATOM 11 C LIG 1 -1.466 1.841 1.768 0.00 0.00 +0.004 C ATOM 12 C LIG 1 -2.968 2.084 1.868 0.00 0.00 +0.000 C ENDBRANCH 9 11 ENDBRANCH 6 9 BRANCH 2 13 ATOM 13 C LIG 1 -1.886 -2.898 -0.818 0.00 0.00 +0.212 C BRANCH 13 14 ATOM 14 O LIG 1 -3.151 -3.019 -1.455 0.00 0.00 -0.215 OA ATOM 15 H LIG 1 -2.983 -3.360 -2.348 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 4 16 ATOM 16 C LIG 1 -3.841 -3.308 3.791 0.00 0.00 +0.212 C BRANCH 16 17 ATOM 17 O LIG 1 -5.219 -3.141 3.486 0.00 0.00 -0.215 OA ATOM 18 H LIG 1 -5.716 -3.632 4.160 0.00 0.00 +0.000 HD ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 7 ENDMDL MODEL 3729 REMARK Name = DCSD003918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.079 C ATOM 2 N LIG 1 0.690 -0.634 4.747 0.00 0.00 -0.163 NA ATOM 3 C LIG 1 2.954 -1.666 4.899 0.00 0.00 +0.054 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 1.885 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.662 -1.165 0.546 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.620 -1.186 1.940 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.015 A ATOM 8 C LIG 1 3.023 -0.950 2.017 0.00 0.00 +0.001 A ATOM 9 C LIG 1 3.066 -0.929 0.623 0.00 0.00 +0.000 A ENDBRANCH 1 7 BRANCH 2 10 ATOM 10 N LIG 1 0.663 -0.624 6.092 0.00 0.00 -0.117 N ATOM 11 H LIG 1 1.457 -0.923 6.644 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 -0.460 -0.133 6.777 0.00 0.00 +0.091 A ATOM 13 C LIG 1 -1.581 0.292 6.064 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -2.696 0.780 6.745 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -2.691 0.844 8.139 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -1.569 0.419 8.851 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -0.454 -0.069 8.171 0.00 0.00 +0.018 A ENDBRANCH 10 12 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 3730 REMARK Name = DCSD003919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.896 4.043 0.604 0.00 0.00 +0.265 C ATOM 2 O LIG 1 3.653 4.928 -0.213 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 3.013 3.039 0.971 0.00 0.00 -0.203 N ATOM 4 H LIG 1 3.308 2.305 1.607 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 7.745 3.915 2.461 0.00 0.00 +0.000 A ATOM 6 C LIG 1 6.638 3.368 3.111 0.00 0.00 +0.000 A ATOM 7 C LIG 1 5.383 3.410 2.505 0.00 0.00 +0.005 A ATOM 8 C LIG 1 5.234 3.999 1.250 0.00 0.00 +0.055 A ATOM 9 C LIG 1 6.340 4.546 0.600 0.00 0.00 +0.005 A ATOM 10 C LIG 1 7.596 4.504 1.206 0.00 0.00 +0.000 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 1.667 2.931 0.405 0.00 0.00 +0.096 C ATOM 12 C LIG 1 0.704 2.326 1.436 0.00 0.00 +0.022 C ATOM 13 C LIG 1 0.987 0.849 1.716 0.00 0.00 +0.002 C ATOM 14 C LIG 1 1.009 0.028 0.430 0.00 0.00 +0.000 C ATOM 15 C LIG 1 1.979 0.605 -0.598 0.00 0.00 +0.002 C ATOM 16 C LIG 1 1.694 2.082 -0.873 0.00 0.00 +0.022 C ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 3731 REMARK Name = DCSD003920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.818 -4.767 0.517 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.110 -4.121 1.718 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -0.728 -2.792 1.906 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.055 -2.110 0.892 0.00 0.00 +0.196 A ATOM 5 C LIG 1 0.237 -2.757 -0.309 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -0.145 -4.085 -0.497 0.00 0.00 -0.000 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.832 -4.877 2.785 0.00 0.00 +0.019 C ATOM 8 C LIG 1 -1.065 -5.017 4.141 0.00 0.00 +0.004 C ATOM 9 C LIG 1 -3.187 -4.194 3.141 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -2.143 -6.335 2.329 0.00 0.00 +0.004 C ENDBRANCH 2 7 BRANCH 3 11 ATOM 11 C LIG 1 -1.032 -2.112 3.160 0.00 0.00 +0.237 C ATOM 12 O LIG 1 -0.267 -2.116 4.126 0.00 0.00 -0.283 OA ENDBRANCH 3 11 BRANCH 4 13 ATOM 13 O LIG 1 0.321 -0.811 1.071 0.00 0.00 -0.287 OA ATOM 14 H LIG 1 0.776 -0.484 0.280 0.00 0.00 +0.000 HD ENDBRANCH 4 13 BRANCH 5 15 ATOM 15 C LIG 1 0.962 -2.041 -1.412 0.00 0.00 +0.102 C BRANCH 15 16 ATOM 16 N LIG 1 2.278 -1.569 -0.985 0.00 0.00 -0.265 NA ATOM 17 C LIG 1 3.245 -2.675 -0.960 0.00 0.00 +0.105 C ATOM 18 C LIG 1 4.613 -2.157 -0.523 0.00 0.00 +0.160 C ATOM 19 O LIG 1 5.058 -1.126 -1.405 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 4.140 -0.032 -1.411 0.00 0.00 +0.160 C ATOM 21 C LIG 1 2.761 -0.499 -1.868 0.00 0.00 +0.105 C ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 5 ENDMDL MODEL 3732 REMARK Name = DCSD003921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.071 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.011 A ATOM 3 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 4 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.141 A ATOM 6 F LIG 1 -0.272 0.067 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.040 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.028 -2.217 -0.140 0.00 0.00 +0.014 C ATOM 9 C LIG 1 5.157 -1.577 -0.501 0.00 0.00 +0.069 C ATOM 10 BR LIG 1 5.532 0.213 -0.092 0.00 0.00 -0.042 Br ATOM 11 BR LIG 1 6.498 -2.471 -1.463 0.00 0.00 -0.042 Br ENDBRANCH 2 8 BRANCH 1 12 ATOM 12 C LIG 1 3.924 -2.253 2.776 0.00 0.00 +0.101 C ATOM 13 N LIG 1 4.771 -2.740 3.402 0.00 0.00 -0.191 NA ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 3733 REMARK Name = DCSD003922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.099 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.019 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.003 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.856 -0.276 3.633 0.00 0.00 +0.008 C ATOM 8 C LIG 1 3.035 -0.435 4.965 0.00 0.00 +0.086 C BRANCH 8 9 ATOM 9 C LIG 1 4.338 -0.033 5.672 0.00 0.00 +0.388 C ATOM 10 O LIG 1 4.398 -0.222 6.919 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 5.214 0.455 4.897 0.00 0.00 -0.240 OA ENDBRANCH 8 9 ENDBRANCH 5 7 TORSDOF 2 ENDMDL MODEL 3734 REMARK Name = DCSD003923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.885 -0.267 3.651 0.00 0.00 +0.102 C ATOM 2 BR LIG 1 4.419 -1.032 2.651 0.00 0.00 -0.075 Br ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.020 A ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.243 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.095 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.009 A ATOM 8 C LIG 1 1.388 -0.068 1.652 0.00 0.00 -0.000 A ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 C LIG 1 3.170 1.232 3.878 0.00 0.00 +0.174 C ATOM 10 BR LIG 1 1.611 2.048 4.775 0.00 0.00 -0.068 Br BRANCH 9 11 ATOM 11 C LIG 1 4.334 1.604 4.812 0.00 0.00 +0.376 C ATOM 12 O LIG 1 5.172 2.433 4.358 0.00 0.00 -0.245 OA ATOM 13 O LIG 1 4.308 1.029 5.939 0.00 0.00 -0.245 OA ENDBRANCH 9 11 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 3735 REMARK Name = DCSD003924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.069 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.011 A ATOM 3 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.001 A ATOM 4 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.010 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.712 -1.077 4.132 0.00 0.00 +0.014 C ATOM 8 C LIG 1 1.146 -2.041 4.885 0.00 0.00 +0.069 C ATOM 9 BR LIG 1 0.365 -3.598 4.193 0.00 0.00 -0.042 Br ATOM 10 BR LIG 1 1.113 -1.897 6.756 0.00 0.00 -0.042 Br ENDBRANCH 2 7 BRANCH 1 11 ATOM 11 C LIG 1 3.960 -2.272 2.708 0.00 0.00 +0.100 C ATOM 12 N LIG 1 4.836 -2.774 3.280 0.00 0.00 -0.191 NA ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 3736 REMARK Name = DCSD003925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.659 -0.224 4.669 0.00 0.00 -0.241 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.388 C ATOM 3 O LIG 1 0.995 -1.816 4.795 0.00 0.00 -0.241 OA BRANCH 2 7 ATOM 4 C LIG 1 1.917 -1.071 -0.112 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.222 0.086 0.606 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.168 0.076 2.000 0.00 0.00 +0.007 A ATOM 7 C LIG 1 1.811 -1.090 2.676 0.00 0.00 +0.080 A ATOM 8 C LIG 1 1.507 -2.247 1.958 0.00 0.00 +0.007 A ATOM 9 C LIG 1 1.560 -2.237 0.564 0.00 0.00 +0.000 A ENDBRANCH 2 7 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 O LIG 1 2.540 -0.294 6.121 0.00 0.00 -0.241 OA BRANCH 10 11 ATOM 11 C LIG 1 3.081 0.851 6.614 0.00 0.00 +0.388 C ATOM 12 O LIG 1 3.577 1.759 5.966 0.00 0.00 -0.241 OA BRANCH 11 13 ATOM 13 C LIG 1 2.999 0.859 8.096 0.00 0.00 +0.080 A ATOM 14 C LIG 1 1.951 0.201 8.740 0.00 0.00 +0.007 A ATOM 15 C LIG 1 1.874 0.209 10.133 0.00 0.00 +0.000 A ATOM 16 C LIG 1 2.845 0.874 10.881 0.00 0.00 +0.000 A ATOM 17 C LIG 1 3.893 1.532 10.237 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.970 1.524 8.844 0.00 0.00 +0.007 A ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 3737 REMARK Name = DCSD003926 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.058 -0.349 -4.101 0.00 0.00 +0.308 C ATOM 2 C LIG 1 1.798 -1.234 -3.199 0.00 0.00 +0.384 C ATOM 3 O LIG 1 1.688 -0.745 -1.925 0.00 0.00 -0.436 OA ATOM 4 C LIG 1 0.876 0.445 -1.922 0.00 0.00 +0.266 C ATOM 5 O LIG 1 2.411 -2.234 -3.529 0.00 0.00 -0.241 OA ATOM 6 C LIG 1 0.531 0.615 -3.349 0.00 0.00 +0.261 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.965 -0.518 -5.445 0.00 0.00 -0.276 OA ATOM 8 H LIG 1 1.447 -1.310 -5.732 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 6 9 ATOM 9 O LIG 1 -0.212 1.668 -3.793 0.00 0.00 -0.284 OA ATOM 10 H LIG 1 -0.318 1.632 -4.755 0.00 0.00 +0.000 HD ENDBRANCH 6 9 BRANCH 4 11 ATOM 11 C LIG 1 -0.327 0.213 -1.021 0.00 0.00 +0.232 C BRANCH 11 12 ATOM 12 O LIG 1 -1.029 -0.943 -1.478 0.00 0.00 -0.216 OA ATOM 13 H LIG 1 -1.304 -0.755 -2.388 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 0.096 -0.024 0.423 0.00 0.00 +0.219 C BRANCH 14 15 ATOM 15 O LIG 1 -1.023 0.198 1.275 0.00 0.00 -0.217 OA ATOM 16 H LIG 1 -0.718 0.039 2.182 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 4 11 TORSDOF 6 ENDMDL MODEL 3738 REMARK Name = DCSD003927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.915 0.268 4.004 0.00 0.00 +0.108 A ATOM 2 N LIG 1 3.690 -0.003 3.512 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.222 A ATOM 4 N LIG 1 4.707 -1.663 2.094 0.00 0.00 -0.196 NA ATOM 5 C LIG 1 5.920 -1.357 2.615 0.00 0.00 +0.151 A ATOM 6 N LIG 1 7.042 -2.084 2.123 0.00 0.00 -0.311 N ATOM 7 C LIG 1 8.236 -1.848 2.546 0.00 0.00 +0.087 C ATOM 8 C LIG 1 8.540 -0.802 3.569 0.00 0.00 +0.136 C ATOM 9 C LIG 1 7.375 -0.062 4.152 0.00 0.00 +0.208 C ATOM 10 O LIG 1 7.490 0.766 5.049 0.00 0.00 -0.286 OA ATOM 11 C LIG 1 6.064 -0.382 3.586 0.00 0.00 +0.093 A ENDROOT BRANCH 3 12 ATOM 12 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.275 N ATOM 13 C LIG 1 1.215 -0.554 2.503 0.00 0.00 +0.112 C ATOM 14 C LIG 1 0.084 -0.672 1.482 0.00 0.00 +0.110 C ATOM 15 N LIG 1 -0.189 -2.068 1.146 0.00 0.00 -0.214 NA ATOM 16 H LIG 1 -0.941 -2.108 0.459 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 1.008 -2.694 0.586 0.00 0.00 +0.110 C ATOM 18 C LIG 1 2.173 -2.652 1.575 0.00 0.00 +0.112 C ENDBRANCH 3 12 BRANCH 8 19 ATOM 19 C LIG 1 9.503 0.196 2.955 0.00 0.00 +0.392 C ATOM 20 O LIG 1 10.645 0.232 3.495 0.00 0.00 -0.240 OA ATOM 21 O LIG 1 9.044 0.862 1.986 0.00 0.00 -0.240 OA ENDBRANCH 8 19 BRANCH 6 22 ATOM 22 C LIG 1 6.774 -3.122 1.093 0.00 0.00 +0.108 C ATOM 23 C LIG 1 6.287 -4.385 1.771 0.00 0.00 +0.026 C ENDBRANCH 6 22 TORSDOF 3 ENDMDL MODEL 3739 REMARK Name = DCSD003928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.397 -1.170 6.650 0.00 0.00 +0.045 A ATOM 2 C LIG 1 7.590 -1.902 6.730 0.00 0.00 +0.081 A ATOM 3 N LIG 1 7.285 -3.104 7.339 0.00 0.00 -0.173 N ATOM 4 H LIG 1 7.915 -3.868 7.552 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 5.874 -3.175 7.670 0.00 0.00 -0.245 N ATOM 6 C LIG 1 8.965 -1.590 6.298 0.00 0.00 +0.054 C ATOM 7 C LIG 1 5.353 -1.975 7.236 0.00 0.00 +0.098 A ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 6.909 1.262 6.509 0.00 0.00 +0.089 C ATOM 9 C LIG 1 6.265 0.120 6.093 0.00 0.00 +0.071 C ATOM 10 CL LIG 1 5.173 0.293 4.726 0.00 0.00 -0.081 Cl BRANCH 8 11 ATOM 11 C LIG 1 6.698 2.516 5.869 0.00 0.00 +0.102 C ATOM 12 N LIG 1 6.528 3.540 5.350 0.00 0.00 -0.191 NA ENDBRANCH 8 11 ENDBRANCH 1 9 BRANCH 5 13 ATOM 13 C LIG 1 5.179 -4.286 8.319 0.00 0.00 +0.154 C BRANCH 13 14 ATOM 14 C LIG 1 5.360 -5.538 7.529 0.00 0.00 +0.002 A ATOM 15 C LIG 1 6.252 -6.516 7.968 0.00 0.00 -0.002 A ATOM 16 C LIG 1 6.422 -7.687 7.229 0.00 0.00 -0.000 A ATOM 17 C LIG 1 5.701 -7.879 6.050 0.00 0.00 +0.000 A ATOM 18 C LIG 1 4.809 -6.900 5.611 0.00 0.00 -0.000 A ATOM 19 C LIG 1 4.639 -5.730 6.350 0.00 0.00 -0.002 A ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 3740 REMARK Name = DCSD003929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 2.683 -1.106 3.197 0.00 0.00 +0.149 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.338 -2.192 3.897 0.00 0.00 -0.166 N ATOM 3 H LIG 1 4.052 -2.717 3.405 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 3.044 -2.549 5.194 0.00 0.00 +0.421 C ATOM 5 O LIG 1 2.210 -2.012 5.915 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 3.828 -3.604 5.566 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C LIG 1 3.632 -4.088 6.899 0.00 0.00 +0.237 C BRANCH 7 8 ATOM 8 C LIG 1 4.564 -5.238 7.145 0.00 0.00 +0.021 A ATOM 9 C LIG 1 5.838 -5.005 7.662 0.00 0.00 -0.001 A ATOM 10 C LIG 1 6.705 -6.074 7.890 0.00 0.00 -0.000 A ATOM 11 C LIG 1 6.296 -7.376 7.602 0.00 0.00 +0.000 A ATOM 12 C LIG 1 5.022 -7.610 7.086 0.00 0.00 -0.000 A ATOM 13 C LIG 1 4.155 -6.541 6.857 0.00 0.00 -0.001 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 1.417 -1.632 2.508 0.00 0.00 +0.114 C BRANCH 14 15 ATOM 15 N LIG 1 0.693 -0.574 1.814 0.00 0.00 -0.211 NA ATOM 16 H LIG 1 0.404 0.132 2.490 0.00 0.00 +0.000 HD BRANCH 15 17 ATOM 17 C LIG 1 -0.483 -1.105 1.140 0.00 0.00 +0.115 C BRANCH 17 21 ATOM 18 C LIG 1 -2.655 1.951 -0.949 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -1.641 1.247 -1.599 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -0.935 0.254 -0.920 0.00 0.00 -0.003 A ATOM 21 C LIG 1 -1.244 -0.036 0.409 0.00 0.00 -0.005 A ATOM 22 C LIG 1 -2.257 0.668 1.060 0.00 0.00 -0.003 A ATOM 23 C LIG 1 -2.963 1.661 0.381 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 1 14 BRANCH 1 24 ATOM 24 C LIG 1 3.662 -0.457 2.216 0.00 0.00 +0.205 C BRANCH 24 25 ATOM 25 O LIG 1 4.808 -0.002 2.927 0.00 0.00 -0.218 OA ATOM 26 H LIG 1 5.400 0.400 2.272 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 10 ENDMDL MODEL 3741 REMARK Name = DCSD003930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.055 0.093 2.750 0.00 0.00 +0.209 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.109 -0.722 1.569 0.00 0.00 -0.199 N ATOM 3 H LIG 1 -1.270 -1.563 2.114 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.957 0.365 1.727 0.00 0.00 +0.264 C ATOM 5 O LIG 1 -1.833 1.443 1.148 0.00 0.00 -0.271 OA BRANCH 2 6 ATOM 6 C LIG 1 0.035 -0.700 0.688 0.00 0.00 +0.141 C BRANCH 6 10 ATOM 7 C LIG 1 3.577 0.663 2.691 0.00 0.00 +0.000 A ATOM 8 C LIG 1 3.263 -0.696 2.677 0.00 0.00 -0.000 A ATOM 9 C LIG 1 2.112 -1.139 2.026 0.00 0.00 -0.003 A ATOM 10 C LIG 1 1.275 -0.222 1.389 0.00 0.00 -0.001 A ATOM 11 C LIG 1 1.589 1.137 1.403 0.00 0.00 -0.003 A ATOM 12 C LIG 1 2.740 1.579 2.054 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 13 ATOM 13 N LIG 1 -4.238 0.804 2.340 0.00 0.00 -0.158 N ATOM 14 H LIG 1 -4.121 1.694 1.862 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -5.524 0.347 2.556 0.00 0.00 +0.422 C ATOM 16 O LIG 1 -5.824 -0.702 3.116 0.00 0.00 -0.225 OA BRANCH 15 17 ATOM 17 O LIG 1 -6.425 1.243 2.053 0.00 0.00 -0.428 OA BRANCH 17 18 ATOM 18 C LIG 1 -7.806 0.895 2.209 0.00 0.00 +0.237 C BRANCH 18 19 ATOM 19 C LIG 1 -8.654 1.976 1.607 0.00 0.00 +0.021 A ATOM 20 C LIG 1 -9.024 1.904 0.264 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -9.813 2.909 -0.297 0.00 0.00 -0.000 A ATOM 22 C LIG 1 -10.232 3.985 0.485 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -9.862 4.057 1.828 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -9.073 3.052 2.389 0.00 0.00 -0.001 A ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 1 13 BRANCH 1 25 ATOM 25 C LIG 1 -2.625 0.476 4.162 0.00 0.00 +0.213 C BRANCH 25 26 ATOM 26 O LIG 1 -2.303 1.861 4.221 0.00 0.00 -0.218 OA ATOM 27 H LIG 1 -2.039 2.047 5.136 0.00 0.00 +0.000 HD ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 9 ENDMDL MODEL 3742 REMARK Name = DCSD003931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.110 -1.074 -1.912 0.00 0.00 +0.150 C ATOM 2 O LIG 1 -0.573 0.092 -1.588 0.00 0.00 -0.436 OA ATOM 3 C LIG 1 -0.930 0.180 -0.207 0.00 0.00 +0.231 C ATOM 4 N LIG 1 -1.294 1.505 0.359 0.00 0.00 -0.218 N ATOM 5 N LIG 1 -0.536 1.842 1.425 0.00 0.00 -0.171 NA ATOM 6 C LIG 1 0.384 0.824 1.585 0.00 0.00 +0.087 C ATOM 7 C LIG 1 1.421 0.954 2.643 0.00 0.00 +0.054 C ATOM 8 C LIG 1 -2.374 2.357 -0.121 0.00 0.00 +0.157 C ATOM 9 C LIG 1 0.232 -0.144 0.671 0.00 0.00 +0.107 C ATOM 10 C LIG 1 1.007 -1.348 0.361 0.00 0.00 +0.204 C ATOM 11 O LIG 1 1.736 -1.923 1.155 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 0.827 -1.810 -1.038 0.00 0.00 +0.080 C ENDROOT BRANCH 1 16 ATOM 13 C LIG 1 -0.236 -2.184 -6.017 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.378 -2.082 -5.223 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -1.265 -1.719 -3.881 0.00 0.00 +0.003 A ATOM 16 C LIG 1 -0.009 -1.458 -3.333 0.00 0.00 +0.035 A ATOM 17 C LIG 1 1.133 -1.559 -4.127 0.00 0.00 +0.003 A ATOM 18 C LIG 1 1.020 -1.922 -5.469 0.00 0.00 +0.000 A ENDBRANCH 1 16 TORSDOF 1 ENDMDL MODEL 3743 REMARK Name = DCSD003932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.910 0.215 -1.751 0.00 0.00 +0.156 C ATOM 2 O LIG 1 1.568 0.149 -0.531 0.00 0.00 -0.436 OA ATOM 3 C LIG 1 0.854 -0.589 0.459 0.00 0.00 +0.231 C ATOM 4 N LIG 1 1.233 -0.427 1.886 0.00 0.00 -0.218 N ATOM 5 N LIG 1 0.199 -0.030 2.658 0.00 0.00 -0.171 NA ATOM 6 C LIG 1 -0.876 0.142 1.806 0.00 0.00 +0.087 C ATOM 7 C LIG 1 -2.155 0.659 2.364 0.00 0.00 +0.054 C ATOM 8 C LIG 1 2.556 -0.688 2.440 0.00 0.00 +0.157 C ATOM 9 C LIG 1 -0.563 -0.137 0.534 0.00 0.00 +0.108 C ATOM 10 C LIG 1 -1.311 -0.013 -0.722 0.00 0.00 +0.210 C ATOM 11 O LIG 1 -2.532 -0.005 -0.772 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 -0.428 0.108 -1.926 0.00 0.00 +0.108 C ATOM 13 BR LIG 1 -1.290 0.193 -3.586 0.00 0.00 -0.043 Br ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 3.577 0.863 -4.990 0.00 0.00 +0.000 A ATOM 15 C LIG 1 3.252 -0.438 -4.603 0.00 0.00 +0.000 A ATOM 16 C LIG 1 2.376 -0.650 -3.539 0.00 0.00 +0.003 A ATOM 17 C LIG 1 1.824 0.437 -2.861 0.00 0.00 +0.035 A ATOM 18 C LIG 1 2.149 1.738 -3.248 0.00 0.00 +0.003 A ATOM 19 C LIG 1 3.025 1.950 -4.313 0.00 0.00 +0.000 A ENDBRANCH 1 17 TORSDOF 1 ENDMDL MODEL 3744 REMARK Name = DCSD003933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.889 -0.632 -2.818 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -1.658 0.403 -3.433 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -1.809 -0.786 -1.445 0.00 0.00 -0.164 N ATOM 4 H LIG 1 -2.026 -1.700 -1.052 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.437 0.267 -0.540 0.00 0.00 +0.139 C ATOM 6 C LIG 1 -2.689 1.021 0.033 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -3.017 0.377 1.426 0.00 0.00 +0.036 C ATOM 8 C LIG 1 -1.724 -0.259 1.744 0.00 0.00 +0.024 A ATOM 9 S LIG 1 -1.058 -0.929 3.122 0.00 0.00 -0.069 S ATOM 10 C LIG 1 0.370 -1.265 2.186 0.00 0.00 +0.134 A ATOM 11 N LIG 1 0.354 -0.898 0.914 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 -0.862 -0.327 0.684 0.00 0.00 +0.082 A ENDBRANCH 3 5 BRANCH 1 13 ATOM 13 O LIG 1 -2.267 -1.811 -3.397 0.00 0.00 -0.428 OA BRANCH 13 14 ATOM 14 C LIG 1 -2.390 -1.794 -4.824 0.00 0.00 +0.237 C BRANCH 14 18 ATOM 15 C LIG 1 -3.588 -5.687 -6.171 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -4.553 -4.733 -5.849 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -4.163 -3.467 -5.411 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -2.808 -3.156 -5.295 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -1.843 -4.110 -5.618 0.00 0.00 -0.001 A ATOM 20 C LIG 1 -2.233 -5.376 -6.056 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 3745 REMARK Name = DCSD003934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.888 -0.633 -2.818 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -1.656 0.403 -3.433 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -1.809 -0.786 -1.445 0.00 0.00 -0.164 N ATOM 4 H LIG 1 -2.027 -1.700 -1.052 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.437 0.267 -0.540 0.00 0.00 +0.139 C ATOM 6 C LIG 1 -2.689 1.022 0.032 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -3.018 0.378 1.426 0.00 0.00 +0.036 C ATOM 8 C LIG 1 -1.725 -0.259 1.744 0.00 0.00 +0.024 A ATOM 9 S LIG 1 -1.060 -0.929 3.122 0.00 0.00 -0.065 S ATOM 10 C LIG 1 0.368 -1.265 2.187 0.00 0.00 +0.144 A ATOM 11 BR LIG 1 1.888 -2.123 2.968 0.00 0.00 -0.021 Br ATOM 12 N LIG 1 0.353 -0.899 0.915 0.00 0.00 -0.234 NA ATOM 13 C LIG 1 -0.863 -0.327 0.685 0.00 0.00 +0.082 A ENDBRANCH 3 5 BRANCH 1 14 ATOM 14 O LIG 1 -2.266 -1.811 -3.397 0.00 0.00 -0.428 OA BRANCH 14 15 ATOM 15 C LIG 1 -2.388 -1.795 -4.824 0.00 0.00 +0.237 C BRANCH 15 19 ATOM 16 C LIG 1 -3.587 -5.687 -6.171 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.552 -4.733 -5.850 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -4.162 -3.467 -5.412 0.00 0.00 -0.001 A ATOM 19 C LIG 1 -2.807 -3.156 -5.295 0.00 0.00 +0.021 A ATOM 20 C LIG 1 -1.842 -4.111 -5.617 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -2.232 -5.377 -6.055 0.00 0.00 -0.000 A ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 4 ENDMDL MODEL 3746 REMARK Name = DCSD003935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.895 -0.367 4.715 0.00 0.00 -0.245 N ATOM 2 N LIG 1 2.977 1.061 4.957 0.00 0.00 -0.173 N ATOM 3 H LIG 1 2.200 1.676 4.748 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 4.208 1.403 5.484 0.00 0.00 +0.083 A ATOM 5 C LIG 1 4.541 2.800 5.817 0.00 0.00 +0.054 C ATOM 6 C LIG 1 4.949 0.218 5.595 0.00 0.00 +0.069 A ATOM 7 C LIG 1 4.118 -0.861 5.116 0.00 0.00 +0.100 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 6.288 0.130 6.100 0.00 0.00 +0.176 C ATOM 9 O LIG 1 6.974 1.085 6.510 0.00 0.00 -0.291 OA ATOM 10 C LIG 1 6.944 -1.229 6.152 0.00 0.00 +0.077 C ENDBRANCH 6 8 BRANCH 1 11 ATOM 11 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.154 C BRANCH 11 15 ATOM 12 C LIG 1 -1.717 -0.453 6.585 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.590 0.199 5.359 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -0.459 -0.013 4.570 0.00 0.00 -0.002 A ATOM 15 C LIG 1 0.545 -0.876 5.009 0.00 0.00 +0.002 A ATOM 16 C LIG 1 0.418 -1.527 6.236 0.00 0.00 -0.002 A ATOM 17 C LIG 1 -0.713 -1.316 7.024 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 3747 REMARK Name = DCSD003937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.553 -1.901 -1.180 0.00 0.00 +0.006 A ATOM 2 C LIG 1 1.842 -3.052 -1.567 0.00 0.00 +0.069 A ATOM 3 C LIG 1 2.610 -4.052 -2.361 0.00 0.00 +0.251 C ATOM 4 O LIG 1 3.496 -3.628 -3.104 0.00 0.00 -0.270 OA ATOM 5 N LIG 1 2.267 -5.395 -2.252 0.00 0.00 -0.264 N ATOM 6 C LIG 1 1.356 -5.884 -1.241 0.00 0.00 +0.182 C ATOM 7 C LIG 1 -0.028 -5.539 -1.716 0.00 0.00 +0.266 C ATOM 8 O LIG 1 -0.816 -6.418 -2.069 0.00 0.00 -0.271 OA ATOM 9 N LIG 1 -0.380 -4.209 -1.652 0.00 0.00 -0.178 N ATOM 10 H LIG 1 -1.355 -3.993 -1.846 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 0.453 -3.109 -1.349 0.00 0.00 +0.078 A ATOM 12 C LIG 1 -0.198 -1.985 -0.812 0.00 0.00 +0.023 A ATOM 13 C LIG 1 0.518 -0.851 -0.432 0.00 0.00 +0.036 A ATOM 14 BR LIG 1 -0.382 0.630 0.319 0.00 0.00 -0.049 Br ATOM 15 C LIG 1 1.896 -0.814 -0.603 0.00 0.00 +0.007 A ENDROOT BRANCH 5 16 ATOM 16 C LIG 1 2.880 -6.388 -3.124 0.00 0.00 +0.121 C BRANCH 16 17 ATOM 17 C LIG 1 1.866 -7.078 -3.990 0.00 0.00 -0.002 A ATOM 18 C LIG 1 1.084 -6.335 -4.875 0.00 0.00 +0.001 A ATOM 19 C LIG 1 0.142 -6.975 -5.681 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -0.017 -8.359 -5.601 0.00 0.00 +0.139 A ATOM 21 C LIG 1 0.764 -9.102 -4.717 0.00 0.00 +0.037 A ATOM 22 C LIG 1 1.706 -8.461 -3.911 0.00 0.00 +0.001 A BRANCH 20 23 ATOM 23 O LIG 1 -0.935 -8.984 -6.388 0.00 0.00 -0.471 OA ATOM 24 C LIG 1 -1.701 -8.164 -7.270 0.00 0.00 +0.253 C ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 5 16 TORSDOF 3 ENDMDL MODEL 3748 REMARK Name = DCSD003938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.397 -2.064 -0.470 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -0.151 -3.108 -1.363 0.00 0.00 +0.094 A ATOM 3 N LIG 1 -0.723 -4.358 -1.161 0.00 0.00 -0.174 N ATOM 4 H LIG 1 -1.322 -4.492 -0.351 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.511 -5.419 -2.012 0.00 0.00 +0.443 A ATOM 6 O LIG 1 0.301 -5.222 -3.101 0.00 0.00 -0.371 OA ATOM 7 C LIG 1 0.905 -4.037 -3.383 0.00 0.00 +0.350 A ATOM 8 O LIG 1 1.623 -3.899 -4.366 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 -1.026 -6.521 -1.819 0.00 0.00 -0.221 OA ATOM 10 C LIG 1 0.667 -2.916 -2.464 0.00 0.00 +0.094 A ATOM 11 C LIG 1 1.254 -1.667 -2.688 0.00 0.00 +0.015 A ATOM 12 C LIG 1 1.011 -0.619 -1.798 0.00 0.00 +0.035 A ATOM 13 BR LIG 1 1.802 1.073 -2.095 0.00 0.00 -0.049 Br ATOM 14 C LIG 1 0.187 -0.817 -0.691 0.00 0.00 +0.008 A ENDROOT TORSDOF 0 ENDMDL MODEL 3749 REMARK Name = DCSD003939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.005 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.471 OA ATOM 8 C LIG 1 -0.268 0.020 4.038 0.00 0.00 +0.253 C ENDBRANCH 5 7 BRANCH 2 9 ATOM 9 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.116 C BRANCH 9 10 ATOM 10 N LIG 1 3.738 -3.512 -0.706 0.00 0.00 -0.202 NA ATOM 11 H LIG 1 3.438 -4.171 0.019 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 4.878 -4.091 -1.415 0.00 0.00 +0.203 C BRANCH 12 13 ATOM 13 C LIG 1 4.379 -5.395 -2.015 0.00 0.00 +0.382 C ATOM 14 O LIG 1 4.998 -6.431 -1.639 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 3.415 -5.280 -2.823 0.00 0.00 -0.244 OA ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 5 ENDMDL MODEL 3750 REMARK Name = DCSD003940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.344 2.237 2.618 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.732 2.803 1.419 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -1.422 2.164 0.217 0.00 0.00 +0.018 A ATOM 4 C LIG 1 -0.715 0.939 0.177 0.00 0.00 +0.070 A ATOM 5 N LIG 1 -0.410 0.374 -1.091 0.00 0.00 -0.289 N ATOM 6 C LIG 1 0.298 -0.904 -1.275 0.00 0.00 +0.087 C ATOM 7 C LIG 1 1.602 -0.866 -0.516 0.00 0.00 +0.140 C ATOM 8 N LIG 1 1.357 -1.425 0.803 0.00 0.00 -0.266 N ATOM 9 C LIG 1 0.361 -0.958 1.663 0.00 0.00 +0.251 C ATOM 10 O LIG 1 0.030 -1.573 2.682 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 0.442 -0.821 -2.768 0.00 0.00 +0.172 C ATOM 12 N LIG 1 -0.090 0.228 -3.305 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -0.593 0.933 -2.234 0.00 0.00 +0.183 C ATOM 14 C LIG 1 -0.337 0.349 1.408 0.00 0.00 +0.070 A ATOM 15 C LIG 1 -0.658 1.026 2.611 0.00 0.00 +0.006 A ENDROOT BRANCH 2 16 ATOM 16 C LIG 1 -2.455 4.057 1.411 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -2.318 4.934 0.335 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -3.014 6.143 0.328 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -3.848 6.474 1.396 0.00 0.00 -0.022 A ATOM 20 C LIG 1 -4.592 7.766 1.388 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -3.985 5.597 2.471 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -3.289 4.388 2.479 0.00 0.00 -0.000 A ENDBRANCH 2 16 BRANCH 11 23 ATOM 23 C LIG 1 1.102 -1.881 -3.554 0.00 0.00 +0.360 C ATOM 24 O LIG 1 2.293 -1.885 -3.796 0.00 0.00 -0.243 OA BRANCH 23 25 ATOM 25 O LIG 1 0.163 -2.784 -3.921 0.00 0.00 -0.444 OA BRANCH 25 26 ATOM 26 C LIG 1 0.653 -3.883 -4.696 0.00 0.00 +0.209 C ATOM 27 C LIG 1 -0.501 -4.803 -5.031 0.00 0.00 +0.051 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 11 23 BRANCH 8 28 ATOM 28 C LIG 1 2.110 -2.626 1.145 0.00 0.00 +0.121 C BRANCH 28 29 ATOM 29 C LIG 1 1.485 -3.864 0.569 0.00 0.00 -0.002 A ATOM 30 C LIG 1 2.058 -4.481 -0.543 0.00 0.00 +0.001 A ATOM 31 C LIG 1 1.477 -5.631 -1.078 0.00 0.00 +0.037 A ATOM 32 C LIG 1 0.325 -6.164 -0.501 0.00 0.00 +0.139 A ATOM 33 C LIG 1 -0.248 -5.546 0.611 0.00 0.00 +0.037 A ATOM 34 C LIG 1 0.332 -4.396 1.146 0.00 0.00 +0.001 A BRANCH 32 35 ATOM 35 O LIG 1 -0.241 -7.287 -1.022 0.00 0.00 -0.471 OA ATOM 36 C LIG 1 0.396 -7.867 -2.160 0.00 0.00 +0.253 C ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 7 ENDMDL MODEL 3751 REMARK Name = DCSD003941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.023 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.107 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.157 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.142 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 3.995 -2.199 -0.080 0.00 0.00 -0.175 N ATOM 8 H LIG 1 4.731 -2.623 0.480 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 4.152 -2.239 -1.460 0.00 0.00 +0.262 C ATOM 10 O LIG 1 3.388 -1.812 -2.322 0.00 0.00 -0.272 OA BRANCH 9 11 ATOM 11 C LIG 1 5.434 -2.932 -1.858 0.00 0.00 +0.181 C ATOM 12 CL LIG 1 5.078 -4.656 -2.054 0.00 0.00 -0.103 Cl ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 3 13 ATOM 13 O LIG 1 3.881 -2.227 2.726 0.00 0.00 -0.470 OA ATOM 14 C LIG 1 3.744 -3.612 3.034 0.00 0.00 +0.253 C ENDBRANCH 3 13 BRANCH 5 15 ATOM 15 O LIG 1 -0.288 0.076 2.613 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 -1.312 0.667 1.815 0.00 0.00 +0.253 C ENDBRANCH 5 15 TORSDOF 4 ENDMDL MODEL 3752 REMARK Name = DCSD003942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.145 3.424 0.195 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.218 3.426 -0.028 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -0.898 2.215 -0.170 0.00 0.00 +0.018 A ATOM 4 C LIG 1 -0.239 0.965 -0.091 0.00 0.00 +0.070 A ATOM 5 N LIG 1 -1.020 -0.214 -0.236 0.00 0.00 -0.289 N ATOM 6 C LIG 1 -0.465 -1.576 -0.330 0.00 0.00 +0.089 C ATOM 7 C LIG 1 0.351 -1.866 0.901 0.00 0.00 +0.161 C ATOM 8 N LIG 1 1.704 -1.435 0.654 0.00 0.00 -0.195 N ATOM 9 H LIG 1 2.429 -2.139 0.753 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 2.114 -0.195 0.218 0.00 0.00 +0.267 C ATOM 11 O LIG 1 3.298 -0.014 -0.076 0.00 0.00 -0.268 OA ATOM 12 C LIG 1 -1.776 -2.306 -0.373 0.00 0.00 +0.172 C ATOM 13 N LIG 1 -2.821 -1.547 -0.324 0.00 0.00 -0.217 NA ATOM 14 C LIG 1 -2.305 -0.274 -0.233 0.00 0.00 +0.183 C ATOM 15 C LIG 1 1.163 0.964 0.121 0.00 0.00 +0.071 A ATOM 16 C LIG 1 1.823 2.210 0.265 0.00 0.00 +0.006 A ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.936 4.679 -0.115 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -2.272 4.747 0.280 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -2.964 5.955 0.196 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -2.321 7.095 -0.284 0.00 0.00 -0.022 A ATOM 21 C LIG 1 -3.061 8.387 -0.374 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -0.985 7.028 -0.679 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -0.292 5.820 -0.595 0.00 0.00 -0.000 A ENDBRANCH 2 17 BRANCH 12 24 ATOM 24 C LIG 1 -1.853 -3.776 -0.493 0.00 0.00 +0.360 C ATOM 25 O LIG 1 -2.761 -4.434 -0.025 0.00 0.00 -0.243 OA BRANCH 24 26 ATOM 26 O LIG 1 -0.773 -4.202 -1.188 0.00 0.00 -0.444 OA BRANCH 26 27 ATOM 27 C LIG 1 -0.705 -5.617 -1.390 0.00 0.00 +0.209 C ATOM 28 C LIG 1 0.547 -5.943 -2.176 0.00 0.00 +0.051 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 12 24 TORSDOF 4 ENDMDL MODEL 3753 REMARK Name = DCSD003943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.872 3.241 -0.565 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.398 3.803 -0.764 0.00 0.00 +0.088 A ATOM 3 N LIG 1 -0.590 5.195 -0.993 0.00 0.00 -0.251 N ATOM 4 C LIG 1 0.534 6.115 -0.867 0.00 0.00 +0.120 C ATOM 5 C LIG 1 -1.856 5.682 -1.310 0.00 0.00 +0.274 C ATOM 6 O LIG 1 -2.152 6.870 -1.438 0.00 0.00 -0.271 OA ATOM 7 C LIG 1 -2.875 4.599 -1.604 0.00 0.00 +0.290 C ATOM 8 O LIG 1 -2.796 3.430 -0.819 0.00 0.00 -0.464 OA ATOM 9 C LIG 1 -1.517 2.965 -0.688 0.00 0.00 +0.156 A ATOM 10 C LIG 1 -1.378 1.604 -0.403 0.00 0.00 +0.080 A ATOM 11 C LIG 1 -0.111 1.058 -0.215 0.00 0.00 +0.199 A ATOM 12 C LIG 1 1.013 1.876 -0.299 0.00 0.00 +0.043 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 0.028 -0.268 0.054 0.00 0.00 -0.286 OA ATOM 14 H LIG 1 0.966 -0.493 0.162 0.00 0.00 +0.000 HD ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 3754 REMARK Name = DCSD003944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.020 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.077 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.062 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.231 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.177 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.000 -2.204 -0.066 0.00 0.00 -0.178 N ATOM 8 H LIG 1 4.730 -2.625 0.505 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 4.171 -2.253 -1.445 0.00 0.00 +0.262 C ATOM 10 O LIG 1 3.416 -1.830 -2.316 0.00 0.00 -0.272 OA BRANCH 9 11 ATOM 11 C LIG 1 5.457 -2.949 -1.826 0.00 0.00 +0.181 C ATOM 12 CL LIG 1 5.036 -4.351 -2.823 0.00 0.00 -0.103 Cl ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 4 13 ATOM 13 O LIG 1 1.770 -1.105 4.037 0.00 0.00 -0.283 OA ATOM 14 H LIG 1 2.560 -1.550 4.381 0.00 0.00 +0.000 HD ENDBRANCH 4 13 BRANCH 5 15 ATOM 15 O LIG 1 -0.294 0.080 2.601 0.00 0.00 -0.468 OA ATOM 16 C LIG 1 -1.311 0.666 1.791 0.00 0.00 +0.253 C ENDBRANCH 5 15 TORSDOF 4 ENDMDL MODEL 3755 REMARK Name = DCSD003945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.872 3.241 -0.565 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.398 3.803 -0.764 0.00 0.00 +0.088 A ATOM 3 N LIG 1 -0.590 5.195 -0.993 0.00 0.00 -0.251 N ATOM 4 C LIG 1 0.534 6.115 -0.867 0.00 0.00 +0.120 C ATOM 5 C LIG 1 -1.856 5.682 -1.310 0.00 0.00 +0.274 C ATOM 6 O LIG 1 -2.152 6.870 -1.438 0.00 0.00 -0.271 OA ATOM 7 C LIG 1 -2.875 4.599 -1.604 0.00 0.00 +0.290 C ATOM 8 O LIG 1 -2.796 3.430 -0.819 0.00 0.00 -0.464 OA ATOM 9 C LIG 1 -1.517 2.965 -0.688 0.00 0.00 +0.156 A ATOM 10 C LIG 1 -1.378 1.604 -0.403 0.00 0.00 +0.075 A ATOM 11 C LIG 1 -0.111 1.058 -0.215 0.00 0.00 +0.142 A ATOM 12 C LIG 1 1.013 1.876 -0.299 0.00 0.00 +0.038 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 0.028 -0.268 0.054 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 1.356 -0.757 0.240 0.00 0.00 +0.253 C ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 3756 REMARK Name = DCSD003946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.046 -1.301 -0.774 0.00 0.00 +0.023 A ATOM 2 C LIG 1 3.067 -1.006 -2.138 0.00 0.00 +0.107 A ATOM 3 N LIG 1 4.192 -1.331 -2.903 0.00 0.00 -0.173 N ATOM 4 H LIG 1 5.011 -1.707 -2.434 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 4.221 -1.133 -4.264 0.00 0.00 +0.290 C ATOM 6 O LIG 1 5.208 -1.340 -4.966 0.00 0.00 -0.269 OA ATOM 7 C LIG 1 2.885 -0.722 -4.858 0.00 0.00 +0.291 C ATOM 8 O LIG 1 1.985 0.013 -4.051 0.00 0.00 -0.464 OA ATOM 9 C LIG 1 1.990 -0.351 -2.733 0.00 0.00 +0.158 A ATOM 10 C LIG 1 0.888 0.019 -1.962 0.00 0.00 +0.075 A ATOM 11 C LIG 1 0.859 -0.284 -0.601 0.00 0.00 +0.142 A ATOM 12 C LIG 1 1.937 -0.943 -0.007 0.00 0.00 +0.038 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 -0.218 0.070 0.152 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -0.180 -0.264 1.538 0.00 0.00 +0.253 C ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 3757 REMARK Name = DCSD003947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.367 1.285 -5.005 0.00 0.00 +0.421 C ATOM 2 O LIG 1 1.459 1.690 -4.617 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -0.764 1.152 -4.228 0.00 0.00 -0.163 N ATOM 4 H LIG 1 -1.610 0.804 -4.669 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 0.097 0.896 -6.288 0.00 0.00 -0.441 OA BRANCH 5 6 ATOM 6 C LIG 1 1.185 0.982 -7.210 0.00 0.00 +0.138 C ATOM 7 C LIG 1 1.638 2.439 -7.294 0.00 0.00 +0.044 C ATOM 8 C LIG 1 0.677 0.499 -8.567 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.317 0.086 -6.711 0.00 0.00 +0.044 C ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 10 ATOM 10 C LIG 1 -0.814 1.479 -2.821 0.00 0.00 +0.180 C BRANCH 10 11 ATOM 11 C LIG 1 -1.210 2.928 -2.611 0.00 0.00 +0.258 C ATOM 12 O LIG 1 -0.247 3.781 -3.241 0.00 0.00 -0.327 OA ATOM 13 C LIG 1 -1.034 4.774 -3.895 0.00 0.00 +0.177 C ATOM 14 C LIG 1 -2.277 4.021 -4.284 0.00 0.00 +0.177 C ATOM 15 O LIG 1 -2.511 3.165 -3.167 0.00 0.00 -0.327 OA ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 4 ENDMDL MODEL 3758 REMARK Name = DCSD003948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.207 0.607 0.853 0.00 0.00 -0.003 A ATOM 2 C LIG 1 1.817 0.723 0.886 0.00 0.00 -0.017 A ATOM 3 C LIG 1 1.223 1.819 1.512 0.00 0.00 +0.027 A ATOM 4 I LIG 1 -0.854 2.054 1.597 0.00 0.00 -0.043 I ATOM 5 C LIG 1 2.019 2.799 2.106 0.00 0.00 +0.017 A ATOM 6 C LIG 1 3.409 2.683 2.072 0.00 0.00 +0.058 A ATOM 7 CL LIG 1 4.393 3.891 2.804 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 4.003 1.587 1.446 0.00 0.00 +0.011 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 1.008 -0.366 0.228 0.00 0.00 +0.027 C BRANCH 9 10 ATOM 10 C LIG 1 0.930 -1.662 1.046 0.00 0.00 +0.017 C BRANCH 10 11 ATOM 11 C LIG 1 0.157 -2.791 0.366 0.00 0.00 +0.114 C BRANCH 11 12 ATOM 12 C LIG 1 -1.326 -2.513 0.099 0.00 0.00 +0.365 C ATOM 13 O LIG 1 -1.766 -3.008 -0.977 0.00 0.00 -0.246 OA ATOM 14 O LIG 1 -1.925 -1.818 0.966 0.00 0.00 -0.246 OA ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 3759 REMARK Name = DCSD005107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.055 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.036 -2.224 -0.088 0.00 0.00 +0.250 A ATOM 8 O LIG 1 5.001 -2.779 0.695 0.00 0.00 -0.419 OA ATOM 9 C LIG 1 5.875 -3.229 -0.246 0.00 0.00 +0.227 A ATOM 10 N LIG 1 5.494 -2.981 -1.478 0.00 0.00 -0.111 NA ATOM 11 C LIG 1 7.080 -3.911 0.242 0.00 0.00 +0.097 C ATOM 12 N LIG 1 4.284 -2.320 -1.374 0.00 0.00 -0.107 NA ENDBRANCH 2 7 BRANCH 5 13 ATOM 13 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.128 N ATOM 14 H LIG 1 -0.322 0.116 3.636 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -1.039 0.560 2.110 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 2 ENDMDL MODEL 3760 REMARK Name = DCSD005108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.072 -1.222 0.751 0.00 0.00 +0.033 A ATOM 2 C LIG 1 1.934 -0.939 -0.002 0.00 0.00 +0.070 A ATOM 3 CL LIG 1 1.880 -1.498 -1.635 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 0.892 -0.227 0.575 0.00 0.00 +0.070 A ATOM 5 CL LIG 1 -0.551 0.165 -0.289 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 0.999 0.196 1.899 0.00 0.00 +0.033 A ATOM 7 C LIG 1 2.132 -0.082 2.659 0.00 0.00 +0.101 A ATOM 8 N LIG 1 2.211 0.337 3.935 0.00 0.00 -0.231 NA ATOM 9 C LIG 1 3.329 0.041 4.623 0.00 0.00 +0.157 A ATOM 10 CL LIG 1 3.378 0.593 6.240 0.00 0.00 -0.060 Cl ATOM 11 C LIG 1 4.357 -0.662 4.054 0.00 0.00 +0.130 A ATOM 12 N LIG 1 4.297 -1.090 2.780 0.00 0.00 -0.240 NA ATOM 13 C LIG 1 3.189 -0.804 2.075 0.00 0.00 +0.100 A ENDROOT TORSDOF 0 ENDMDL MODEL 3761 REMARK Name = DCSD005109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.072 -1.222 0.751 0.00 0.00 +0.033 A ATOM 2 C LIG 1 1.934 -0.939 -0.002 0.00 0.00 +0.070 A ATOM 3 CL LIG 1 1.880 -1.498 -1.635 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 0.892 -0.227 0.575 0.00 0.00 +0.070 A ATOM 5 CL LIG 1 -0.552 0.162 -0.289 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 0.999 0.196 1.899 0.00 0.00 +0.033 A ATOM 7 C LIG 1 2.132 -0.082 2.659 0.00 0.00 +0.103 A ATOM 8 N LIG 1 2.211 0.337 3.935 0.00 0.00 -0.205 NA ATOM 9 C LIG 1 3.329 0.041 4.623 0.00 0.00 +0.299 A ATOM 10 C LIG 1 4.357 -0.662 4.054 0.00 0.00 +0.161 A ATOM 11 N LIG 1 4.297 -1.090 2.780 0.00 0.00 -0.237 NA ATOM 12 C LIG 1 3.189 -0.804 2.075 0.00 0.00 +0.100 A ENDROOT BRANCH 9 13 ATOM 13 O LIG 1 3.411 0.464 5.918 0.00 0.00 -0.264 OA ATOM 14 H LIG 1 4.256 0.191 6.304 0.00 0.00 +0.000 HD ENDBRANCH 9 13 TORSDOF 1 ENDMDL MODEL 3762 REMARK Name = DCSD005110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.623 -3.130 -2.199 0.00 0.00 +0.421 C ATOM 2 O LIG 1 2.252 -2.216 -2.724 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 0.996 -3.076 -0.973 0.00 0.00 -0.171 N ATOM 4 H LIG 1 0.507 -3.903 -0.649 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.996 -1.906 -0.124 0.00 0.00 +0.099 C ATOM 6 C LIG 1 0.976 -2.295 1.358 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -0.383 -2.826 1.812 0.00 0.00 +0.035 C ATOM 8 C LIG 1 -1.514 -1.862 1.461 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -1.517 -1.520 -0.026 0.00 0.00 +0.035 C ATOM 10 C LIG 1 -0.165 -0.972 -0.481 0.00 0.00 +0.024 C BRANCH 8 11 ATOM 11 O LIG 1 -2.766 -2.453 1.793 0.00 0.00 -0.223 OA ATOM 12 H LIG 1 -2.734 -2.658 2.741 0.00 0.00 +0.000 HD ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 13 ATOM 13 O LIG 1 1.442 -4.366 -2.753 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 2.044 -4.569 -4.037 0.00 0.00 +0.138 C ATOM 15 C LIG 1 1.440 -3.567 -5.020 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.733 -6.000 -4.469 0.00 0.00 +0.044 C ATOM 17 C LIG 1 3.552 -4.362 -3.905 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 3763 REMARK Name = DCSD005111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.939 1.564 2.040 0.00 0.00 +0.120 A ATOM 2 N LIG 1 1.651 0.560 1.360 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 0.791 0.113 0.494 0.00 0.00 +0.172 A ATOM 4 N LIG 1 -0.549 0.854 0.606 0.00 0.00 -0.284 N ATOM 5 C LIG 1 -1.567 0.491 -0.252 0.00 0.00 +0.108 A ATOM 6 C LIG 1 -1.340 -0.498 -1.148 0.00 0.00 +0.134 A ATOM 7 BR LIG 1 -2.704 -1.018 -2.331 0.00 0.00 -0.026 Br ATOM 8 N LIG 1 -0.151 -1.215 -1.307 0.00 0.00 -0.228 NA ATOM 9 C LIG 1 0.856 -0.935 -0.539 0.00 0.00 +0.142 A ATOM 10 C LIG 1 -0.332 1.755 1.625 0.00 0.00 +0.102 A ENDROOT BRANCH 9 11 ATOM 11 S LIG 1 2.409 -1.658 -0.530 0.00 0.00 -0.091 S ATOM 12 C LIG 1 2.205 -2.869 -1.860 0.00 0.00 +0.076 C ENDBRANCH 9 11 TORSDOF 1 ENDMDL MODEL 3764 REMARK Name = DCSD005112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.743 1.902 2.216 0.00 0.00 +0.001 A ATOM 2 C LIG 1 0.705 2.270 3.087 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -0.602 1.806 2.831 0.00 0.00 +0.020 A ATOM 4 C LIG 1 -1.608 2.192 3.719 0.00 0.00 +0.099 A ATOM 5 N LIG 1 -1.412 2.978 4.802 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.149 3.402 5.016 0.00 0.00 +0.099 A ATOM 7 C LIG 1 -0.847 0.988 1.716 0.00 0.00 +0.008 A ATOM 8 C LIG 1 0.196 0.633 0.861 0.00 0.00 +0.035 A ATOM 9 BR LIG 1 -0.144 -0.469 -0.637 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 0.929 3.084 4.203 0.00 0.00 +0.021 A ATOM 11 C LIG 1 1.488 1.089 1.110 0.00 0.00 +0.007 A ENDROOT TORSDOF 0 ENDMDL MODEL 3765 REMARK Name = DCSD005113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.608 2.192 3.719 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -1.412 2.978 4.802 0.00 0.00 -0.234 NA ATOM 3 C LIG 1 -0.149 3.402 5.016 0.00 0.00 +0.100 A ATOM 4 C LIG 1 0.929 3.084 4.203 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.705 2.270 3.087 0.00 0.00 +0.010 A ATOM 6 C LIG 1 1.743 1.902 2.216 0.00 0.00 +0.035 A ATOM 7 BR LIG 1 3.554 2.458 2.438 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 1.488 1.089 1.110 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.196 0.633 0.861 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -0.847 0.988 1.716 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -0.602 1.806 2.831 0.00 0.00 +0.028 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -2.975 1.794 3.576 0.00 0.00 +0.120 C ATOM 13 N LIG 1 -4.083 1.471 3.459 0.00 0.00 -0.189 NA ENDBRANCH 1 12 TORSDOF 1 ENDMDL MODEL 3766 REMARK Name = DCSD005114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.304 1.803 1.165 0.00 0.00 +0.123 A ATOM 2 N LIG 1 -0.917 1.579 1.795 0.00 0.00 -0.237 NA ATOM 3 C LIG 1 -1.622 0.540 1.469 0.00 0.00 +0.136 A ATOM 4 C LIG 1 -1.122 -0.387 0.441 0.00 0.00 +0.168 A ATOM 5 N LIG 1 0.237 -0.094 -0.226 0.00 0.00 -0.277 N ATOM 6 C LIG 1 0.357 -1.160 -1.111 0.00 0.00 +0.120 A ATOM 7 BR LIG 1 1.744 -1.487 -2.264 0.00 0.00 -0.028 Br ATOM 8 C LIG 1 -0.751 -1.921 -0.962 0.00 0.00 +0.125 A ATOM 9 N LIG 1 -1.678 -1.467 -0.013 0.00 0.00 -0.223 NA ATOM 10 C LIG 1 0.898 1.051 0.207 0.00 0.00 +0.120 A ATOM 11 BR LIG 1 2.551 1.544 -0.500 0.00 0.00 -0.028 Br ENDROOT TORSDOF 0 ENDMDL MODEL 3767 REMARK Name = DCSD005115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.136 1.294 0.232 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.807 2.644 0.399 0.00 0.00 +0.051 A ATOM 3 C LIG 1 3.888 3.647 0.582 0.00 0.00 +0.265 C ATOM 4 O LIG 1 5.039 3.290 0.814 0.00 0.00 -0.268 OA ATOM 5 N LIG 1 3.507 4.974 0.490 0.00 0.00 -0.201 N ATOM 6 H LIG 1 4.182 5.691 0.737 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 2.188 5.387 0.056 0.00 0.00 +0.120 C ATOM 8 C LIG 1 1.110 4.494 0.648 0.00 0.00 +0.050 C ATOM 9 C LIG 1 1.462 3.049 0.418 0.00 0.00 -0.013 A ATOM 10 C LIG 1 0.456 2.086 0.282 0.00 0.00 +0.033 A ATOM 11 C LIG 1 0.786 0.742 0.109 0.00 0.00 +0.138 A ATOM 12 C LIG 1 2.123 0.347 0.083 0.00 0.00 +0.037 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 -0.199 -0.188 -0.029 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 0.207 -1.545 -0.198 0.00 0.00 +0.253 C ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 3768 REMARK Name = DCSD005116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.669 0.365 -1.298 0.00 0.00 +0.118 A ATOM 2 N LIG 1 -1.111 1.616 -1.034 0.00 0.00 -0.238 NA ATOM 3 C LIG 1 -0.069 1.704 -0.262 0.00 0.00 +0.136 A ATOM 4 C LIG 1 0.512 0.482 0.325 0.00 0.00 +0.167 A ATOM 5 N LIG 1 -0.149 -0.855 -0.006 0.00 0.00 -0.285 N ATOM 6 C LIG 1 0.620 -1.766 0.683 0.00 0.00 +0.102 A ATOM 7 C LIG 1 1.579 -1.054 1.316 0.00 0.00 +0.120 A ATOM 8 N LIG 1 1.534 0.338 1.111 0.00 0.00 -0.223 NA ATOM 9 C LIG 1 -1.248 -0.832 -0.835 0.00 0.00 +0.102 A ENDROOT TORSDOF 0 ENDMDL MODEL 3769 REMARK Name = DCSD005117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.082 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.168 A ATOM 5 F LIG 1 1.758 -1.099 4.014 0.00 0.00 -0.202 F ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.167 A ATOM 7 F LIG 1 -0.273 0.066 2.602 0.00 0.00 -0.202 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.032 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 10 O LIG 1 4.074 -2.204 -1.390 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 5.002 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 3770 REMARK Name = DCSD005118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.030 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.140 A ATOM 3 F LIG 1 3.957 -2.181 -0.039 0.00 0.00 -0.204 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.033 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.051 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.038 A ATOM 7 BR LIG 1 -0.726 0.310 2.822 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.009 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.804 -1.127 4.133 0.00 0.00 +0.235 C ATOM 10 O LIG 1 2.691 -0.615 4.818 0.00 0.00 -0.283 OA ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 3771 REMARK Name = DCSD005119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.030 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.146 A ATOM 4 F LIG 1 3.886 -2.227 2.676 0.00 0.00 -0.204 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.065 A ATOM 6 BR LIG 1 1.782 -1.127 4.574 0.00 0.00 -0.047 Br ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.051 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.004 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -0.386 0.130 2.608 0.00 0.00 +0.235 C ATOM 10 O LIG 1 -0.678 1.319 2.471 0.00 0.00 -0.283 OA ENDBRANCH 7 9 TORSDOF 1 ENDMDL MODEL 3772 REMARK Name = DCSD005120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.040 A ATOM 4 BR LIG 1 4.314 -2.473 2.933 0.00 0.00 -0.049 Br ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.076 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.144 A ATOM 7 F LIG 1 -0.279 0.070 2.589 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.711 -1.076 4.131 0.00 0.00 +0.237 C ATOM 10 O LIG 1 1.650 -0.041 4.797 0.00 0.00 -0.283 OA ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 3773 REMARK Name = DCSD005122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.557 -1.307 0.717 0.00 0.00 +0.120 A ATOM 2 N LIG 1 -1.957 -2.574 0.945 0.00 0.00 -0.238 NA ATOM 3 C LIG 1 -1.077 -3.541 0.619 0.00 0.00 +0.136 A ATOM 4 C LIG 1 0.159 -3.252 0.083 0.00 0.00 +0.189 A ATOM 5 N LIG 1 0.559 -1.985 -0.144 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 -0.321 -1.018 0.182 0.00 0.00 +0.121 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.020 -4.326 -0.231 0.00 0.00 -0.105 N ATOM 8 H LIG 1 1.937 -4.128 -0.576 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.734 -5.258 -0.015 0.00 0.00 +0.000 HD ENDBRANCH 4 7 TORSDOF 1 ENDMDL MODEL 3774 REMARK Name = DCSD005124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.018 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.089 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.022 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.079 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.038 A ATOM 6 BR LIG 1 -0.723 0.308 2.826 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.008 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 1.797 -1.124 4.170 0.00 0.00 +0.419 C ATOM 9 F LIG 1 0.719 -1.792 4.670 0.00 0.00 -0.166 F ATOM 10 F LIG 1 1.769 0.111 4.751 0.00 0.00 -0.166 F ATOM 11 F LIG 1 2.892 -1.744 4.697 0.00 0.00 -0.166 F ENDBRANCH 4 8 BRANCH 2 12 ATOM 12 N LIG 1 4.012 -2.210 -0.073 0.00 0.00 -0.128 N ATOM 13 H LIG 1 4.724 -2.675 0.453 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 4.007 -2.230 -1.073 0.00 0.00 +0.000 HD ENDBRANCH 2 12 TORSDOF 2 ENDMDL MODEL 3775 REMARK Name = DCSD005126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.231 -3.616 3.976 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.532 -2.561 4.838 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.860 -2.281 5.160 0.00 0.00 -0.001 A ATOM 4 C LIG 1 3.887 -3.057 4.621 0.00 0.00 -0.006 A ATOM 5 C LIG 1 3.585 -4.111 3.759 0.00 0.00 -0.000 A ATOM 6 C LIG 1 2.257 -4.391 3.437 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.114 -1.172 6.062 0.00 0.00 -0.008 A ATOM 8 C LIG 1 3.164 -1.390 7.439 0.00 0.00 -0.023 A ATOM 9 C LIG 1 3.407 -0.324 8.305 0.00 0.00 -0.009 A ATOM 10 C LIG 1 3.600 0.960 7.794 0.00 0.00 -0.023 A ATOM 11 C LIG 1 3.550 1.177 6.418 0.00 0.00 -0.009 A ATOM 12 C LIG 1 3.307 0.112 5.551 0.00 0.00 -0.023 A BRANCH 8 13 ATOM 13 C LIG 1 2.962 -2.751 8.025 0.00 0.00 +0.022 C ATOM 14 C LIG 1 4.204 -3.252 8.782 0.00 0.00 +0.005 C ATOM 15 C LIG 1 1.727 -2.815 8.940 0.00 0.00 +0.005 C ENDBRANCH 8 13 BRANCH 10 16 ATOM 16 C LIG 1 3.861 2.100 8.720 0.00 0.00 +0.022 C ATOM 17 C LIG 1 2.685 2.358 9.682 0.00 0.00 +0.005 C ATOM 18 C LIG 1 5.163 1.920 9.523 0.00 0.00 +0.005 C ENDBRANCH 10 16 BRANCH 12 19 ATOM 19 C LIG 1 3.261 0.387 4.082 0.00 0.00 +0.022 C ATOM 20 C LIG 1 2.123 1.352 3.704 0.00 0.00 +0.005 C ATOM 21 C LIG 1 4.601 0.917 3.544 0.00 0.00 +0.005 C ENDBRANCH 12 19 ENDBRANCH 3 7 BRANCH 4 22 ATOM 22 P LIG 1 5.642 -2.758 4.990 0.00 0.00 -0.057 P BRANCH 22 23 ATOM 23 C LIG 1 6.327 -4.443 5.191 0.00 0.00 +0.018 C ATOM 24 C LIG 1 5.603 -5.157 6.341 0.00 0.00 +0.005 C ATOM 25 C LIG 1 7.826 -4.338 5.505 0.00 0.00 +0.005 C ATOM 26 C LIG 1 6.123 -5.223 3.884 0.00 0.00 +0.005 C ENDBRANCH 22 23 BRANCH 22 27 ATOM 27 C LIG 1 6.332 -2.410 3.272 0.00 0.00 +0.018 C ATOM 28 C LIG 1 6.799 -3.725 2.631 0.00 0.00 +0.005 C ATOM 29 C LIG 1 7.518 -1.443 3.398 0.00 0.00 +0.005 C ATOM 30 C LIG 1 5.231 -1.774 2.412 0.00 0.00 +0.005 C ENDBRANCH 22 27 ENDBRANCH 4 22 TORSDOF 7 ENDMDL MODEL 3776 REMARK Name = DCSD005129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.011 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.071 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.004 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.389 0.131 2.674 0.00 0.00 +0.419 C ATOM 8 F LIG 1 -0.008 1.141 3.509 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -1.078 -0.751 3.457 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -1.326 0.676 1.843 0.00 0.00 -0.166 F ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 C LIG 1 4.074 -2.244 -0.111 0.00 0.00 +0.140 C BRANCH 11 12 ATOM 12 C LIG 1 5.167 -1.196 -0.319 0.00 0.00 +0.369 C ATOM 13 O LIG 1 5.432 -0.927 -1.524 0.00 0.00 -0.245 OA ATOM 14 O LIG 1 5.665 -0.722 0.741 0.00 0.00 -0.245 OA ENDBRANCH 11 12 ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 3777 REMARK Name = DCSD005130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.011 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.099 2.641 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.628 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.209 C BRANCH 10 11 ATOM 11 O LIG 1 3.672 -3.485 -0.678 0.00 0.00 -0.215 OA ATOM 12 H LIG 1 4.447 -3.848 -1.135 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 3778 REMARK Name = DCSD005131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.175 1.942 2.289 0.00 0.00 +0.019 A ATOM 2 C LIG 1 -0.529 1.893 3.492 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -0.024 2.535 4.622 0.00 0.00 +0.054 A ATOM 4 C LIG 1 1.185 3.227 4.549 0.00 0.00 +0.015 A ATOM 5 C LIG 1 1.889 3.276 3.346 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.384 2.634 2.216 0.00 0.00 +0.002 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -3.142 1.835 -1.051 0.00 0.00 +0.125 C ATOM 8 C LIG 1 -2.252 0.814 -0.416 0.00 0.00 +0.175 C ATOM 9 N LIG 1 -1.577 1.680 0.573 0.00 0.00 -0.211 N ATOM 10 N LIG 1 -2.035 2.938 0.614 0.00 0.00 -0.161 NA ATOM 11 C LIG 1 -0.349 1.273 1.113 0.00 0.00 +0.086 C ATOM 12 C LIG 1 0.347 0.300 0.500 0.00 0.00 +0.040 C ATOM 13 C LIG 1 -0.176 -0.134 -0.827 0.00 0.00 +0.102 C ATOM 14 N LIG 1 -1.339 0.124 -1.329 0.00 0.00 -0.224 NA ATOM 15 C LIG 1 -2.994 2.987 -0.377 0.00 0.00 +0.134 C BRANCH 7 16 ATOM 16 C LIG 1 -4.043 1.619 -2.115 0.00 0.00 +0.105 C ATOM 17 N LIG 1 -4.785 1.442 -2.990 0.00 0.00 -0.191 NA ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 3 18 ATOM 18 N LIG 1 -0.728 2.486 5.826 0.00 0.00 -0.259 N ATOM 19 C LIG 1 -2.064 2.993 5.979 0.00 0.00 +0.230 C ATOM 20 O LIG 1 -2.726 2.889 7.014 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 -2.684 3.732 4.815 0.00 0.00 +0.095 C BRANCH 18 22 ATOM 22 C LIG 1 -0.098 1.787 6.990 0.00 0.00 +0.098 C ATOM 23 C LIG 1 -0.384 0.325 6.958 0.00 0.00 +0.024 C ENDBRANCH 18 22 ENDBRANCH 3 18 TORSDOF 4 ENDMDL MODEL 3779 REMARK Name = DCSD005132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.490 -4.102 -0.225 0.00 0.00 -0.003 A ATOM 2 C LIG 1 1.863 -3.636 1.035 0.00 0.00 -0.020 A ATOM 3 C LIG 1 2.808 -4.335 1.786 0.00 0.00 -0.003 A ATOM 4 C LIG 1 3.380 -5.500 1.277 0.00 0.00 +0.018 A ATOM 5 C LIG 1 3.008 -5.966 0.016 0.00 0.00 +0.089 A ATOM 6 C LIG 1 2.062 -5.267 -0.735 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 3.585 -7.146 -0.498 0.00 0.00 -0.128 N ATOM 8 H LIG 1 4.226 -7.663 0.069 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.275 -7.496 -1.382 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 1.245 -2.375 1.587 0.00 0.00 +0.052 C BRANCH 10 11 ATOM 11 C LIG 1 2.039 -1.141 1.210 0.00 0.00 +0.147 C ATOM 12 N LIG 1 1.783 -0.688 -0.121 0.00 0.00 -0.166 N ATOM 13 H LIG 1 1.659 -1.298 -0.923 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 1.727 0.688 -0.168 0.00 0.00 +0.421 C ATOM 15 O LIG 1 1.793 1.186 1.110 0.00 0.00 -0.432 OA ATOM 16 O LIG 1 1.647 1.385 -1.169 0.00 0.00 -0.225 OA ATOM 17 C LIG 1 1.684 0.084 2.028 0.00 0.00 +0.232 C ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 3780 REMARK Name = DCSD005133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.115 A ATOM 3 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.007 S ATOM 4 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.320 A ATOM 5 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.083 A ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 -1.810 -2.152 -0.501 0.00 0.00 +0.088 N ATOM 7 O LIG 1 -2.628 -2.988 -0.980 0.00 0.00 +0.042 OA ATOM 8 O LIG 1 -1.402 -2.260 0.690 0.00 0.00 -0.576 OA ENDBRANCH 4 6 BRANCH 2 9 ATOM 9 C LIG 1 -0.958 1.224 -4.497 0.00 0.00 +0.394 C ATOM 10 O LIG 1 -0.221 2.245 -4.540 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 -1.681 0.766 -5.423 0.00 0.00 -0.240 OA ENDBRANCH 2 9 TORSDOF 2 ENDMDL MODEL 3781 REMARK Name = DCSD005134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.111 A ATOM 3 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.007 S ATOM 4 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.320 A ATOM 5 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.083 A ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 -1.807 -2.155 -0.503 0.00 0.00 +0.088 N ATOM 7 O LIG 1 -2.625 -2.990 -0.983 0.00 0.00 +0.042 OA ATOM 8 O LIG 1 -1.396 -2.267 0.686 0.00 0.00 -0.576 OA ENDBRANCH 4 6 BRANCH 2 9 ATOM 9 C LIG 1 -1.032 1.095 -4.447 0.00 0.00 +0.348 C ATOM 10 O LIG 1 -1.718 0.716 -5.425 0.00 0.00 -0.244 OA BRANCH 9 11 ATOM 11 O LIG 1 -0.230 2.215 -4.511 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 -0.199 2.949 -5.740 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 3782 REMARK Name = DCSD005135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.103 A ATOM 2 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.003 S ATOM 3 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.321 A ATOM 4 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.084 A ATOM 5 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.024 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 -1.807 -2.155 -0.503 0.00 0.00 +0.088 N ATOM 7 O LIG 1 -2.625 -2.990 -0.983 0.00 0.00 +0.042 OA ATOM 8 O LIG 1 -1.396 -2.267 0.686 0.00 0.00 -0.576 OA ENDBRANCH 3 6 BRANCH 1 9 ATOM 9 C LIG 1 -0.969 1.160 -4.410 0.00 0.00 +0.107 C ATOM 10 N LIG 1 -0.962 1.736 -5.418 0.00 0.00 -0.190 NA ENDBRANCH 1 9 TORSDOF 2 ENDMDL MODEL 3783 REMARK Name = DCSD005139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.747 0.585 1.701 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -1.283 -0.794 1.732 0.00 0.00 +0.008 C ATOM 3 C LIG 1 -0.611 -1.314 0.691 0.00 0.00 +0.099 C ATOM 4 C LIG 1 -0.357 -0.504 -0.534 0.00 0.00 +0.107 C ATOM 5 N LIG 1 0.963 -0.663 -1.169 0.00 0.00 -0.226 NA ATOM 6 C LIG 1 1.410 0.556 -1.274 0.00 0.00 +0.172 C ATOM 7 N LIG 1 0.688 1.564 -0.679 0.00 0.00 -0.227 NA ATOM 8 C LIG 1 -0.303 0.949 -0.137 0.00 0.00 +0.101 C ATOM 9 C LIG 1 -1.290 1.483 0.814 0.00 0.00 +0.021 C ENDROOT BRANCH 3 10 ATOM 10 C LIG 1 -0.178 -2.760 0.777 0.00 0.00 +0.389 C ATOM 11 O LIG 1 -0.644 -3.516 -0.123 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 0.595 -3.034 1.739 0.00 0.00 -0.240 OA ENDBRANCH 3 10 BRANCH 6 13 ATOM 13 C LIG 1 2.707 0.899 -1.922 0.00 0.00 +0.247 C BRANCH 13 14 ATOM 14 O LIG 1 3.766 0.780 -0.986 0.00 0.00 -0.212 OA ATOM 15 H LIG 1 4.585 1.012 -1.454 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 6 13 TORSDOF 3 ENDMDL MODEL 3784 REMARK Name = DCSD005140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.747 0.585 1.701 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -1.283 -0.794 1.732 0.00 0.00 +0.006 C ATOM 3 C LIG 1 -0.611 -1.314 0.691 0.00 0.00 +0.076 C ATOM 4 C LIG 1 -0.357 -0.504 -0.534 0.00 0.00 +0.105 C ATOM 5 N LIG 1 0.963 -0.663 -1.169 0.00 0.00 -0.226 NA ATOM 6 C LIG 1 1.410 0.556 -1.274 0.00 0.00 +0.172 C ATOM 7 N LIG 1 0.688 1.564 -0.679 0.00 0.00 -0.227 NA ATOM 8 C LIG 1 -0.303 0.949 -0.137 0.00 0.00 +0.101 C ATOM 9 C LIG 1 -1.290 1.483 0.814 0.00 0.00 +0.021 C ENDROOT BRANCH 3 10 ATOM 10 C LIG 1 -0.187 -2.712 0.767 0.00 0.00 +0.286 C ATOM 11 O LIG 1 0.081 -3.252 1.840 0.00 0.00 -0.267 OA ATOM 12 N LIG 1 -0.123 -3.334 -0.459 0.00 0.00 -0.084 N ATOM 13 H LIG 1 0.156 -4.305 -0.564 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -0.363 -2.803 -1.289 0.00 0.00 +0.000 HD ENDBRANCH 3 10 BRANCH 6 15 ATOM 15 C LIG 1 2.707 0.899 -1.923 0.00 0.00 +0.247 C BRANCH 15 16 ATOM 16 O LIG 1 3.766 0.780 -0.987 0.00 0.00 -0.212 OA ATOM 17 H LIG 1 4.585 1.013 -1.456 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 6 15 TORSDOF 3 ENDMDL MODEL 3785 REMARK Name = DCSD005141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.939 -1.342 2.015 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.303 -1.935 1.546 0.00 0.00 +0.006 C ATOM 3 C LIG 1 0.790 -1.649 0.325 0.00 0.00 +0.076 C ATOM 4 C LIG 1 0.063 -0.731 -0.607 0.00 0.00 +0.103 C ATOM 5 N LIG 1 0.924 0.153 -1.436 0.00 0.00 -0.228 NA ATOM 6 C LIG 1 0.398 1.330 -1.295 0.00 0.00 +0.154 C ATOM 7 N LIG 1 -0.749 1.385 -0.243 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.369 2.644 0.145 0.00 0.00 +0.132 C ATOM 9 C LIG 1 -0.810 0.194 0.228 0.00 0.00 +0.079 C ATOM 10 C LIG 1 -1.517 -0.289 1.416 0.00 0.00 +0.019 C ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 2.028 -2.309 -0.091 0.00 0.00 +0.286 C ATOM 12 O LIG 1 2.889 -2.643 0.722 0.00 0.00 -0.267 OA ATOM 13 N LIG 1 2.115 -2.506 -1.450 0.00 0.00 -0.084 N ATOM 14 H LIG 1 2.916 -2.953 -1.886 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 1.350 -2.194 -2.038 0.00 0.00 +0.000 HD ENDBRANCH 3 11 BRANCH 6 16 ATOM 16 C LIG 1 0.879 2.548 -2.002 0.00 0.00 +0.245 C BRANCH 16 17 ATOM 17 O LIG 1 1.296 3.526 -1.062 0.00 0.00 -0.212 OA ATOM 18 H LIG 1 1.599 4.296 -1.572 0.00 0.00 +0.000 HD ENDBRANCH 16 17 ENDBRANCH 6 16 TORSDOF 3 ENDMDL MODEL 3786 REMARK Name = DCSD005142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.053 A ATOM 4 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.048 S ATOM 5 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.201 A ATOM 6 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.222 NA ATOM 7 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.089 A ATOM 8 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.023 A ATOM 9 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.039 A ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -0.199 -3.947 -5.917 0.00 0.00 -0.100 N ATOM 11 H LIG 1 -1.031 -4.531 -6.053 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.474 -3.925 -6.690 0.00 0.00 +0.000 HD ENDBRANCH 5 10 BRANCH 1 13 ATOM 13 O LIG 1 -0.056 0.119 0.243 0.00 0.00 -0.454 OA BRANCH 13 17 ATOM 14 C LIG 1 -1.363 -2.337 3.353 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.006 -1.125 3.105 0.00 0.00 +0.003 A ATOM 16 C LIG 1 -1.569 -0.304 2.065 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -0.489 -0.696 1.274 0.00 0.00 +0.145 A ATOM 18 C LIG 1 0.154 -1.908 1.522 0.00 0.00 +0.037 A ATOM 19 C LIG 1 -0.283 -2.729 2.562 0.00 0.00 +0.003 A ENDBRANCH 13 17 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 3787 REMARK Name = DCSD005143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.959 -1.202 -0.271 0.00 0.00 +0.265 C ATOM 2 O LIG 1 -1.608 -2.008 -0.921 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 0.066 -1.554 0.651 0.00 0.00 -0.063 N ATOM 4 H LIG 1 0.276 -2.530 0.889 0.00 0.00 +0.000 HD ATOM 5 S LIG 1 0.929 -0.244 1.338 0.00 0.00 +0.076 S ATOM 6 O LIG 1 0.489 -0.048 2.704 0.00 0.00 -0.153 OA ATOM 7 O LIG 1 2.330 -0.347 0.991 0.00 0.00 -0.153 OA ATOM 8 C LIG 1 0.125 0.956 0.306 0.00 0.00 +0.178 C ATOM 9 C LIG 1 0.944 1.441 -0.875 0.00 0.00 +0.115 C ATOM 10 N LIG 1 -0.096 1.877 -1.804 0.00 0.00 -0.216 NA ATOM 11 H LIG 1 0.281 1.992 -2.743 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 -1.109 0.820 -1.779 0.00 0.00 +0.100 C ATOM 13 C LIG 1 -1.111 0.308 -0.340 0.00 0.00 +0.122 C ENDROOT TORSDOF 0 ENDMDL MODEL 3788 REMARK Name = DCSD005144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.517 -0.507 0.730 0.00 0.00 +0.085 A ATOM 2 S LIG 1 3.288 -0.711 -0.445 0.00 0.00 -0.087 S ATOM 3 C LIG 1 2.263 -1.490 0.684 0.00 0.00 +0.007 A ATOM 4 C LIG 1 2.846 -1.592 1.928 0.00 0.00 +0.003 A ATOM 5 C LIG 1 4.152 -1.022 1.954 0.00 0.00 +0.011 A ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 0.889 -1.968 0.241 0.00 0.00 +0.031 C ATOM 7 C LIG 1 0.738 -3.493 0.359 0.00 0.00 +0.024 C ATOM 8 C LIG 1 -0.668 -3.938 -0.047 0.00 0.00 +0.089 C ATOM 9 N LIG 1 -1.695 -3.248 0.735 0.00 0.00 -0.218 NA ATOM 10 H LIG 1 -1.568 -3.477 1.721 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -1.611 -1.797 0.570 0.00 0.00 +0.089 C ATOM 12 C LIG 1 -0.245 -1.263 1.002 0.00 0.00 +0.024 C ENDBRANCH 3 6 BRANCH 1 15 ATOM 13 N LIG 1 6.704 0.276 1.377 0.00 0.00 -0.173 N ATOM 14 H LIG 1 6.450 -0.128 2.275 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 5.733 0.140 0.357 0.00 0.00 +0.275 C ATOM 16 O LIG 1 5.933 0.598 -0.793 0.00 0.00 -0.268 OA BRANCH 13 21 ATOM 17 C LIG 1 10.047 1.539 2.375 0.00 0.00 +0.022 A ATOM 18 C LIG 1 10.422 2.099 1.164 0.00 0.00 +0.099 A ATOM 19 N LIG 1 9.651 2.086 0.054 0.00 0.00 -0.241 NA ATOM 20 C LIG 1 8.446 1.482 0.166 0.00 0.00 +0.115 A ATOM 21 C LIG 1 7.979 0.893 1.330 0.00 0.00 +0.093 A ATOM 22 C LIG 1 8.801 0.927 2.451 0.00 0.00 +0.020 A ENDBRANCH 13 21 ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 3789 REMARK Name = DCSD005145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.152 -1.022 1.954 0.00 0.00 +0.011 A ATOM 2 C LIG 1 4.517 -0.507 0.730 0.00 0.00 +0.085 A ATOM 3 S LIG 1 3.288 -0.711 -0.445 0.00 0.00 -0.087 S ATOM 4 C LIG 1 2.263 -1.490 0.684 0.00 0.00 +0.007 A ATOM 5 C LIG 1 2.846 -1.592 1.928 0.00 0.00 +0.003 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 0.889 -1.968 0.241 0.00 0.00 +0.031 C ATOM 7 C LIG 1 0.738 -3.493 0.359 0.00 0.00 +0.024 C ATOM 8 C LIG 1 -0.668 -3.938 -0.047 0.00 0.00 +0.089 C ATOM 9 N LIG 1 -1.695 -3.248 0.735 0.00 0.00 -0.218 NA ATOM 10 H LIG 1 -1.568 -3.477 1.721 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -1.611 -1.797 0.570 0.00 0.00 +0.089 C ATOM 12 C LIG 1 -0.245 -1.263 1.002 0.00 0.00 +0.024 C ENDBRANCH 4 6 BRANCH 2 13 ATOM 13 C LIG 1 5.733 0.140 0.357 0.00 0.00 +0.275 C ATOM 14 O LIG 1 5.933 0.598 -0.793 0.00 0.00 -0.268 OA ATOM 15 N LIG 1 6.704 0.276 1.377 0.00 0.00 -0.174 N ATOM 16 H LIG 1 6.450 -0.128 2.275 0.00 0.00 +0.000 HD BRANCH 15 17 ATOM 17 C LIG 1 7.979 0.893 1.330 0.00 0.00 +0.089 A ATOM 18 C LIG 1 8.815 0.937 2.441 0.00 0.00 -0.003 A ATOM 19 C LIG 1 8.405 0.331 3.743 0.00 0.00 +0.033 C ATOM 20 C LIG 1 10.057 1.554 2.345 0.00 0.00 +0.018 A ATOM 21 C LIG 1 10.414 2.108 1.127 0.00 0.00 +0.099 A ATOM 22 N LIG 1 9.630 2.085 0.026 0.00 0.00 -0.241 NA ATOM 23 C LIG 1 8.429 1.477 0.157 0.00 0.00 +0.115 A ENDBRANCH 15 17 ENDBRANCH 2 13 TORSDOF 3 ENDMDL MODEL 3790 REMARK Name = DCSD005146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.223 1.720 1.660 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.261 0.347 1.269 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.829 -0.747 1.996 0.00 0.00 +0.112 C ATOM 4 C LIG 1 -1.568 -1.616 0.982 0.00 0.00 +0.047 C ATOM 5 C LIG 1 -0.698 -2.008 -0.227 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -0.089 -0.858 -0.924 0.00 0.00 -0.192 N ATOM 7 C LIG 1 0.366 -0.999 -2.194 0.00 0.00 +0.453 C ATOM 8 O LIG 1 1.032 -0.048 -2.713 0.00 0.00 -0.222 OA ATOM 9 O LIG 1 0.091 -2.088 -2.793 0.00 0.00 -0.222 OA ATOM 10 C LIG 1 0.157 0.292 -0.190 0.00 0.00 +0.230 A ATOM 11 N LIG 1 0.727 1.412 -0.532 0.00 0.00 -0.113 NA ATOM 12 N LIG 1 0.769 2.317 0.640 0.00 0.00 -0.132 NA ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 0.078 2.277 3.025 0.00 0.00 +0.092 C BRANCH 13 17 ATOM 14 C LIG 1 3.489 1.513 5.529 0.00 0.00 +0.000 A ATOM 15 C LIG 1 3.438 2.671 4.755 0.00 0.00 -0.000 A ATOM 16 C LIG 1 2.331 2.919 3.942 0.00 0.00 -0.004 A ATOM 17 C LIG 1 1.275 2.008 3.905 0.00 0.00 -0.015 A ATOM 18 C LIG 1 1.326 0.849 4.679 0.00 0.00 -0.004 A ATOM 19 C LIG 1 2.433 0.602 5.492 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 1 13 TORSDOF 2 ENDMDL MODEL 3791 REMARK Name = DCSD005147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.913 -0.220 1.022 0.00 0.00 +0.032 C ATOM 2 C LIG 1 -2.410 -1.458 0.253 0.00 0.00 +0.026 C ATOM 3 C LIG 1 -2.983 -1.065 -1.107 0.00 0.00 +0.097 C ATOM 4 N LIG 1 -2.018 -0.273 -1.870 0.00 0.00 -0.246 N ATOM 5 C LIG 1 -1.521 0.931 -1.197 0.00 0.00 +0.097 C ATOM 6 C LIG 1 -1.653 -0.655 -3.164 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -2.067 -1.664 -3.732 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.917 0.581 0.162 0.00 0.00 +0.026 C ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -0.000 -1.492 4.051 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -0.923 -0.787 4.792 0.00 0.00 +0.109 A ATOM 11 S LIG 1 -2.069 0.011 3.800 0.00 0.00 -0.085 S ATOM 12 C LIG 1 -1.331 -0.586 2.375 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.236 -1.376 2.651 0.00 0.00 +0.003 A BRANCH 10 14 ATOM 14 C LIG 1 -0.932 -0.722 6.322 0.00 0.00 +0.394 C ATOM 15 O LIG 1 -0.024 -1.365 6.915 0.00 0.00 -0.240 OA ATOM 16 O LIG 1 -1.845 -0.032 6.849 0.00 0.00 -0.240 OA ENDBRANCH 10 14 ENDBRANCH 1 12 BRANCH 6 17 ATOM 17 O LIG 1 -0.772 0.219 -3.744 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 -0.346 -0.102 -5.073 0.00 0.00 +0.138 C ATOM 19 C LIG 1 0.360 -1.457 -5.043 0.00 0.00 +0.044 C ATOM 20 C LIG 1 0.614 0.995 -5.527 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -1.576 -0.149 -5.980 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 6 17 TORSDOF 4 ENDMDL MODEL 3792 REMARK Name = DCSD005148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.976 -1.063 0.914 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.069 -0.485 -0.141 0.00 0.00 -0.285 N ATOM 3 C LIG 1 -0.554 -1.015 -1.320 0.00 0.00 +0.112 C ATOM 4 C LIG 1 -0.922 0.166 -2.228 0.00 0.00 +0.048 C ATOM 5 C LIG 1 -1.702 1.268 -1.489 0.00 0.00 +0.117 C ATOM 6 N LIG 1 -0.957 1.747 -0.333 0.00 0.00 -0.204 N ATOM 7 H LIG 1 -1.140 2.693 -0.012 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.147 0.923 0.395 0.00 0.00 +0.238 A ATOM 9 N LIG 1 0.519 1.085 1.498 0.00 0.00 -0.112 NA ATOM 10 N LIG 1 1.231 -0.174 1.830 0.00 0.00 -0.132 NA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 1.488 -2.452 0.875 0.00 0.00 +0.092 C BRANCH 11 15 ATOM 12 C LIG 1 -1.146 -5.273 2.771 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.284 -4.995 1.411 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -0.430 -4.080 0.796 0.00 0.00 -0.004 A ATOM 15 C LIG 1 0.563 -3.443 1.541 0.00 0.00 -0.015 A ATOM 16 C LIG 1 0.701 -3.722 2.901 0.00 0.00 -0.004 A ATOM 17 C LIG 1 -0.154 -4.637 3.515 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 3793 REMARK Name = DCSD005149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.504 -3.719 2.121 0.00 0.00 -0.257 NA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.804 -4.208 1.632 0.00 0.00 +0.100 C BRANCH 2 6 ATOM 3 C LIG 1 -4.626 -8.199 2.977 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -3.308 -7.789 2.772 0.00 0.00 -0.000 A ATOM 5 C LIG 1 -3.041 -6.492 2.335 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -4.092 -5.604 2.103 0.00 0.00 -0.006 A ATOM 7 C LIG 1 -5.409 -6.014 2.308 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -5.676 -7.311 2.745 0.00 0.00 -0.000 A ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 -1.984 -2.679 1.279 0.00 0.00 +0.159 C BRANCH 9 10 ATOM 10 C LIG 1 -1.338 -3.284 0.045 0.00 0.00 +0.243 C ATOM 11 O LIG 1 -1.336 -4.505 -0.132 0.00 0.00 -0.273 OA ATOM 12 N LIG 1 -0.761 -2.375 -0.848 0.00 0.00 -0.266 N BRANCH 12 13 ATOM 13 C LIG 1 -0.101 -2.800 -2.077 0.00 0.00 +0.099 C ATOM 14 C LIG 1 1.131 -3.645 -1.761 0.00 0.00 +0.026 C BRANCH 13 15 ATOM 15 C LIG 1 -1.067 -3.507 -3.002 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -1.159 -4.899 -2.982 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -2.049 -5.552 -3.835 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -2.847 -4.813 -4.709 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -2.755 -3.421 -4.729 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -1.865 -2.768 -3.876 0.00 0.00 -0.003 A ENDBRANCH 13 15 ENDBRANCH 12 13 BRANCH 12 21 ATOM 21 C LIG 1 -0.776 -0.933 -0.616 0.00 0.00 +0.209 C BRANCH 21 22 ATOM 22 C LIG 1 0.488 -0.622 0.167 0.00 0.00 +0.385 C ATOM 23 O LIG 1 0.303 -0.086 1.296 0.00 0.00 -0.244 OA ATOM 24 O LIG 1 1.568 -0.928 -0.414 0.00 0.00 -0.244 OA ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 1 25 ATOM 25 C LIG 1 -2.646 -3.264 3.514 0.00 0.00 +0.100 C BRANCH 25 26 ATOM 26 C LIG 1 -1.324 -3.210 4.225 0.00 0.00 -0.003 A ATOM 27 C LIG 1 -0.714 -4.388 4.652 0.00 0.00 +0.037 A ATOM 28 C LIG 1 0.513 -4.338 5.315 0.00 0.00 +0.172 A ATOM 29 C LIG 1 1.129 -3.108 5.550 0.00 0.00 +0.172 A ATOM 30 C LIG 1 0.518 -1.930 5.122 0.00 0.00 +0.040 A ATOM 31 C LIG 1 -0.709 -1.980 4.459 0.00 0.00 +0.000 A BRANCH 28 32 ATOM 32 O LIG 1 1.100 -5.496 5.727 0.00 0.00 -0.468 OA ATOM 33 C LIG 1 0.405 -6.710 5.448 0.00 0.00 +0.253 C ENDBRANCH 28 32 BRANCH 29 34 ATOM 34 O LIG 1 2.326 -3.046 6.195 0.00 0.00 -0.468 OA ATOM 35 C LIG 1 2.888 -1.750 6.395 0.00 0.00 +0.253 C ENDBRANCH 29 34 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 12 ENDMDL MODEL 3794 REMARK Name = DCSD005151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.270 -0.017 1.662 0.00 0.00 +0.042 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.475 1.286 1.627 0.00 0.00 +0.120 C BRANCH 2 5 ATOM 3 C LIG 1 1.944 2.520 -0.470 0.00 0.00 +0.421 C ATOM 4 O LIG 1 0.755 2.222 -0.519 0.00 0.00 -0.225 OA ATOM 5 N LIG 1 2.832 2.120 0.512 0.00 0.00 -0.169 N ATOM 6 H LIG 1 3.798 2.436 0.441 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 O LIG 1 2.586 3.304 -1.387 0.00 0.00 -0.441 OA BRANCH 7 8 ATOM 8 C LIG 1 1.779 3.790 -2.466 0.00 0.00 +0.138 C ATOM 9 C LIG 1 1.226 2.593 -3.238 0.00 0.00 +0.044 C ATOM 10 C LIG 1 2.675 4.641 -3.363 0.00 0.00 +0.044 C ATOM 11 C LIG 1 0.645 4.633 -1.883 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 3 7 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 3.055 -0.903 0.437 0.00 0.00 +0.091 C BRANCH 12 13 ATOM 13 N LIG 1 1.687 -1.314 0.286 0.00 0.00 -0.216 NA ATOM 14 H LIG 1 1.384 -1.851 1.106 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 1.501 -2.147 -0.903 0.00 0.00 +0.108 C ATOM 16 C LIG 1 1.260 -1.238 -2.118 0.00 0.00 +0.114 C ATOM 17 N LIG 1 0.011 -2.014 -2.446 0.00 0.00 -0.156 NA ATOM 18 C LIG 1 0.014 -2.518 -1.026 0.00 0.00 +0.114 C BRANCH 17 19 ATOM 19 S LIG 1 -1.359 -1.356 -3.239 0.00 0.00 +0.046 S ATOM 20 O LIG 1 -1.907 -0.301 -2.417 0.00 0.00 -0.157 OA ATOM 21 O LIG 1 -1.031 -1.145 -4.631 0.00 0.00 -0.157 OA ATOM 22 C LIG 1 -2.444 -2.755 -3.135 0.00 0.00 +0.196 C ENDBRANCH 17 19 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 8 ENDMDL MODEL 3795 REMARK Name = DCSD005152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.012 -2.363 -3.997 0.00 0.00 +0.000 A ATOM 2 N LIG 1 0.579 -1.774 -2.999 0.00 0.00 +0.000 N ATOM 3 C LIG 1 -0.118 -0.385 -2.931 0.00 0.00 +0.000 A ATOM 4 N LIG 1 0.090 0.571 -2.109 0.00 0.00 +0.000 NA ATOM 5 C LIG 1 -0.766 1.764 -2.300 0.00 0.00 +0.000 C ATOM 6 CL LIG 1 0.319 3.184 -2.429 0.00 0.00 +0.000 Cl ATOM 7 N LIG 1 -1.728 1.840 -3.424 0.00 0.00 +0.000 NA ATOM 8 C LIG 1 -1.871 0.830 -4.209 0.00 0.00 +0.000 C ATOM 9 CL LIG 1 -3.021 0.988 -5.478 0.00 0.00 +0.000 Cl ATOM 10 C LIG 1 -1.081 -0.381 -4.023 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -1.019 -1.550 -4.667 0.00 0.00 +0.000 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 0.428 -3.687 -4.337 0.00 0.00 +0.000 C ATOM 13 N LIG 1 0.766 -4.762 -4.612 0.00 0.00 +0.000 NA ENDBRANCH 1 12 BRANCH 2 14 ATOM 14 C LIG 1 1.620 -2.125 -2.041 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 O LIG 1 2.753 -1.262 -1.999 0.00 0.00 +0.000 OA BRANCH 15 16 ATOM 16 C LIG 1 3.667 -1.545 -3.050 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 4.863 -0.599 -2.967 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 SI LIG 1 4.486 1.226 -3.167 0.00 0.00 +0.000 Si ATOM 19 C LIG 1 3.131 1.449 -4.445 0.00 0.00 +0.000 C ATOM 20 C LIG 1 6.032 2.126 -3.732 0.00 0.00 +0.000 C ATOM 21 C LIG 1 3.918 1.931 -1.525 0.00 0.00 +0.000 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 2 14 TORSDOF 6 ENDMDL MODEL 3796 REMARK Name = DCSD005153 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.863 2.481 1.113 0.00 0.00 +0.202 A ATOM 2 N LIG 1 2.552 1.945 0.877 0.00 0.00 -0.205 N ATOM 3 H LIG 1 1.914 2.342 0.195 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.167 0.895 1.576 0.00 0.00 +0.167 A ATOM 5 N LIG 1 1.095 0.128 1.666 0.00 0.00 -0.295 N ATOM 6 C LIG 1 1.378 -0.859 2.666 0.00 0.00 +0.180 A ATOM 7 N LIG 1 2.555 -0.750 3.198 0.00 0.00 -0.219 NA ATOM 8 C LIG 1 3.129 0.342 2.564 0.00 0.00 +0.152 A ATOM 9 C LIG 1 4.348 0.898 2.734 0.00 0.00 +0.192 A ATOM 10 N LIG 1 4.714 2.010 1.971 0.00 0.00 -0.204 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.159 0.225 0.915 0.00 0.00 +0.107 C ATOM 12 C LIG 1 -0.413 -1.093 0.194 0.00 0.00 +0.111 C ATOM 13 N LIG 1 -1.773 -1.474 0.575 0.00 0.00 -0.216 NA ATOM 14 H LIG 1 -1.893 -2.484 0.529 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -1.948 -0.988 1.941 0.00 0.00 +0.091 C ATOM 16 C LIG 1 -1.320 0.392 1.884 0.00 0.00 +0.043 C ENDBRANCH 5 11 BRANCH 9 17 ATOM 17 N LIG 1 5.210 0.359 3.659 0.00 0.00 -0.105 N ATOM 18 H LIG 1 6.101 0.782 3.768 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 4.906 -0.430 4.176 0.00 0.00 +0.000 HD ENDBRANCH 9 17 TORSDOF 2 ENDMDL MODEL 3797 REMARK Name = DCSD005154 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.744 -4.638 -0.840 0.00 0.00 +0.202 A ATOM 2 N LIG 1 2.080 -3.368 -0.947 0.00 0.00 -0.205 N ATOM 3 H LIG 1 1.597 -3.071 -1.788 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.101 -2.558 0.094 0.00 0.00 +0.167 A ATOM 5 N LIG 1 1.638 -1.360 0.402 0.00 0.00 -0.293 N ATOM 6 C LIG 1 2.048 -1.093 1.749 0.00 0.00 +0.180 A ATOM 7 N LIG 1 2.734 -2.050 2.291 0.00 0.00 -0.219 NA ATOM 8 C LIG 1 2.817 -3.026 1.309 0.00 0.00 +0.152 A ATOM 9 C LIG 1 3.421 -4.233 1.339 0.00 0.00 +0.192 A ATOM 10 N LIG 1 3.373 -5.059 0.213 0.00 0.00 -0.204 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 0.869 -0.484 -0.459 0.00 0.00 +0.123 C ATOM 12 C LIG 1 -0.296 0.174 0.298 0.00 0.00 +0.113 C ATOM 13 N LIG 1 -1.237 -0.233 -0.805 0.00 0.00 -0.214 NA ATOM 14 H LIG 1 -1.368 0.503 -1.500 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -0.214 -1.255 -1.229 0.00 0.00 +0.113 C ENDBRANCH 5 11 BRANCH 9 16 ATOM 16 N LIG 1 4.074 -4.631 2.482 0.00 0.00 -0.105 N ATOM 17 H LIG 1 4.511 -5.521 2.483 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 4.081 -4.010 3.255 0.00 0.00 +0.000 HD ENDBRANCH 9 16 TORSDOF 2 ENDMDL MODEL 3798 REMARK Name = DCSD005155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.678 -3.541 3.575 0.00 0.00 +0.031 A ATOM 2 S LIG 1 -3.980 -2.140 4.509 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -2.623 -1.345 3.854 0.00 0.00 +0.115 A ATOM 4 N LIG 1 -2.300 -0.091 4.229 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -1.199 0.354 3.597 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -0.439 -0.286 2.688 0.00 0.00 -0.207 NA ATOM 7 C LIG 1 -0.807 -1.540 2.348 0.00 0.00 +0.151 A ATOM 8 C LIG 1 -1.936 -2.124 2.932 0.00 0.00 +0.057 A ATOM 9 C LIG 1 -2.562 -3.401 2.779 0.00 0.00 +0.011 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -6.284 -6.856 3.950 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -6.780 -5.624 3.523 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -5.921 -4.532 3.400 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -4.567 -4.671 3.703 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -4.071 -5.903 4.130 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -4.930 -6.996 4.253 0.00 0.00 +0.000 A ENDBRANCH 1 13 BRANCH 7 16 ATOM 16 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.222 N ATOM 17 H LIG 1 -0.344 -3.172 1.167 0.00 0.00 +0.000 HD BRANCH 16 18 ATOM 18 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.097 C ATOM 19 C LIG 1 2.013 -2.811 0.232 0.00 0.00 +0.039 C ATOM 20 C LIG 1 1.415 -3.476 -1.012 0.00 0.00 +0.074 C ATOM 21 N LIG 1 1.126 -2.484 -2.057 0.00 0.00 -0.269 NA ATOM 22 C LIG 1 0.183 -1.465 -1.576 0.00 0.00 +0.074 C ATOM 23 C LIG 1 0.738 -0.731 -0.352 0.00 0.00 +0.039 C BRANCH 21 24 ATOM 24 C LIG 1 0.605 -3.139 -3.256 0.00 0.00 +0.099 C BRANCH 24 25 ATOM 25 C LIG 1 0.825 -2.311 -4.489 0.00 0.00 -0.006 A ATOM 26 C LIG 1 1.996 -2.465 -5.232 0.00 0.00 -0.003 A ATOM 27 C LIG 1 2.200 -1.696 -6.377 0.00 0.00 -0.000 A ATOM 28 C LIG 1 1.234 -0.773 -6.780 0.00 0.00 +0.000 A ATOM 29 C LIG 1 0.064 -0.620 -6.037 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -0.141 -1.389 -4.892 0.00 0.00 -0.003 A ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 7 16 TORSDOF 5 ENDMDL MODEL 3799 REMARK Name = DCSD005156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.111 -2.806 0.727 0.00 0.00 +0.151 A ATOM 2 N LIG 1 -0.991 -4.070 0.268 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 -2.042 -4.585 -0.400 0.00 0.00 +0.201 A ATOM 4 N LIG 1 -3.221 -4.003 -0.680 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -3.288 -2.745 -0.200 0.00 0.00 +0.115 A ATOM 6 S LIG 1 -4.681 -1.788 -0.421 0.00 0.00 -0.072 S ATOM 7 C LIG 1 -3.978 -0.475 0.419 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -2.704 -0.763 0.859 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -2.289 -2.086 0.504 0.00 0.00 +0.057 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.222 N ATOM 11 H LIG 1 -0.158 -1.289 1.759 0.00 0.00 +0.000 HD BRANCH 10 15 ATOM 12 N LIG 1 3.420 -1.041 1.345 0.00 0.00 -0.269 NA ATOM 13 C LIG 1 2.696 -1.547 0.171 0.00 0.00 +0.074 C ATOM 14 C LIG 1 2.089 -2.926 0.448 0.00 0.00 +0.039 C ATOM 15 C LIG 1 1.186 -2.921 1.684 0.00 0.00 +0.097 C ATOM 16 C LIG 1 1.921 -2.290 2.869 0.00 0.00 +0.039 C ATOM 17 C LIG 1 2.534 -0.932 2.511 0.00 0.00 +0.074 C BRANCH 12 18 ATOM 18 C LIG 1 4.037 0.251 1.048 0.00 0.00 +0.099 C BRANCH 18 22 ATOM 19 C LIG 1 7.377 1.063 3.618 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.573 0.397 2.408 0.00 0.00 -0.000 A ATOM 21 C LIG 1 6.488 0.133 1.573 0.00 0.00 -0.003 A ATOM 22 C LIG 1 5.206 0.536 1.948 0.00 0.00 -0.006 A ATOM 23 C LIG 1 5.010 1.202 3.157 0.00 0.00 -0.003 A ATOM 24 C LIG 1 6.095 1.466 3.992 0.00 0.00 -0.000 A ENDBRANCH 18 22 ENDBRANCH 12 18 ENDBRANCH 10 15 ENDBRANCH 1 10 BRANCH 7 25 ATOM 25 C LIG 1 -4.749 0.776 0.590 0.00 0.00 +0.033 C BRANCH 25 26 ATOM 26 C LIG 1 -4.785 1.626 -0.678 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -3.364 1.990 -1.128 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -3.376 2.885 -2.365 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -4.223 4.135 -2.147 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -5.638 3.783 -1.698 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -5.629 2.889 -0.460 0.00 0.00 +0.000 C ENDBRANCH 25 26 ENDBRANCH 7 25 TORSDOF 6 ENDMDL MODEL 3800 REMARK Name = DCSD005157 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.222 N ATOM 2 H LIG 1 -0.928 -2.218 0.901 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.054 -2.769 2.693 0.00 0.00 +0.151 A ATOM 4 N LIG 1 1.107 -2.789 3.382 0.00 0.00 -0.207 NA ATOM 5 C LIG 1 1.077 -3.316 4.622 0.00 0.00 +0.201 A ATOM 6 N LIG 1 0.028 -3.836 5.285 0.00 0.00 -0.217 NA ATOM 7 C LIG 1 -1.102 -3.790 4.553 0.00 0.00 +0.115 A ATOM 8 S LIG 1 -2.576 -4.387 5.166 0.00 0.00 -0.072 S ATOM 9 C LIG 1 -3.405 -3.975 3.728 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -4.853 -4.265 3.625 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -2.570 -3.393 2.799 0.00 0.00 -0.015 A ATOM 12 C LIG 1 -1.223 -3.279 3.267 0.00 0.00 +0.053 A BRANCH 11 13 ATOM 13 C LIG 1 -3.038 -2.941 1.463 0.00 0.00 +0.027 C ATOM 14 C LIG 1 -3.215 -1.424 1.386 0.00 0.00 +0.005 C ENDBRANCH 11 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 15 N LIG 1 1.126 -2.484 -2.057 0.00 0.00 -0.269 NA ATOM 16 C LIG 1 1.415 -3.476 -1.012 0.00 0.00 +0.074 C ATOM 17 C LIG 1 2.013 -2.811 0.232 0.00 0.00 +0.039 C ATOM 18 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.097 C ATOM 19 C LIG 1 0.738 -0.731 -0.352 0.00 0.00 +0.039 C ATOM 20 C LIG 1 0.183 -1.465 -1.576 0.00 0.00 +0.074 C BRANCH 15 21 ATOM 21 C LIG 1 0.605 -3.139 -3.256 0.00 0.00 +0.099 C BRANCH 21 25 ATOM 22 C LIG 1 1.234 -0.773 -6.780 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.200 -1.696 -6.377 0.00 0.00 -0.000 A ATOM 24 C LIG 1 1.996 -2.465 -5.232 0.00 0.00 -0.003 A ATOM 25 C LIG 1 0.825 -2.311 -4.489 0.00 0.00 -0.006 A ATOM 26 C LIG 1 -0.141 -1.389 -4.892 0.00 0.00 -0.003 A ATOM 27 C LIG 1 0.064 -0.620 -6.037 0.00 0.00 -0.000 A ENDBRANCH 21 25 ENDBRANCH 15 21 ENDBRANCH 1 18 TORSDOF 5 ENDMDL MODEL 3801 REMARK Name = DCSD005158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.222 N ATOM 2 H LIG 1 -0.939 -2.234 0.934 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.042 -2.776 2.717 0.00 0.00 +0.151 A ATOM 4 N LIG 1 1.127 -2.777 3.393 0.00 0.00 -0.207 NA ATOM 5 C LIG 1 1.116 -3.289 4.639 0.00 0.00 +0.201 A ATOM 6 N LIG 1 0.080 -3.810 5.319 0.00 0.00 -0.217 NA ATOM 7 C LIG 1 -1.059 -3.784 4.601 0.00 0.00 +0.115 A ATOM 8 S LIG 1 -2.517 -4.384 5.245 0.00 0.00 -0.072 S ATOM 9 C LIG 1 -3.365 -3.996 3.822 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -4.823 -4.293 3.662 0.00 0.00 +0.033 C ATOM 11 C LIG 1 -5.402 -3.529 2.461 0.00 0.00 +0.005 C ATOM 12 C LIG 1 -4.477 -3.612 1.239 0.00 0.00 +0.005 C ATOM 13 C LIG 1 -3.101 -2.991 1.527 0.00 0.00 +0.027 C ATOM 14 C LIG 1 -2.557 -3.425 2.856 0.00 0.00 -0.015 A ATOM 15 C LIG 1 -1.202 -3.291 3.309 0.00 0.00 +0.053 A ENDBRANCH 1 3 BRANCH 1 19 ATOM 16 N LIG 1 1.126 -2.484 -2.057 0.00 0.00 -0.269 NA ATOM 17 C LIG 1 1.415 -3.476 -1.012 0.00 0.00 +0.074 C ATOM 18 C LIG 1 2.013 -2.811 0.232 0.00 0.00 +0.039 C ATOM 19 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.097 C ATOM 20 C LIG 1 0.738 -0.731 -0.352 0.00 0.00 +0.039 C ATOM 21 C LIG 1 0.183 -1.465 -1.576 0.00 0.00 +0.074 C BRANCH 16 22 ATOM 22 C LIG 1 0.605 -3.139 -3.256 0.00 0.00 +0.099 C BRANCH 22 26 ATOM 23 C LIG 1 1.234 -0.773 -6.780 0.00 0.00 +0.000 A ATOM 24 C LIG 1 2.200 -1.695 -6.377 0.00 0.00 -0.000 A ATOM 25 C LIG 1 1.996 -2.465 -5.232 0.00 0.00 -0.003 A ATOM 26 C LIG 1 0.825 -2.311 -4.489 0.00 0.00 -0.006 A ATOM 27 C LIG 1 -0.141 -1.389 -4.892 0.00 0.00 -0.003 A ATOM 28 C LIG 1 0.064 -0.620 -6.037 0.00 0.00 -0.000 A ENDBRANCH 22 26 ENDBRANCH 16 22 ENDBRANCH 1 19 TORSDOF 4 ENDMDL MODEL 3802 REMARK Name = DCSD005159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.126 -2.484 -2.057 0.00 0.00 -0.269 NA ATOM 2 C LIG 1 1.415 -3.476 -1.012 0.00 0.00 +0.074 C ATOM 3 C LIG 1 2.013 -2.811 0.232 0.00 0.00 +0.039 C ATOM 4 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.097 C ATOM 5 C LIG 1 0.738 -0.731 -0.352 0.00 0.00 +0.039 C ATOM 6 C LIG 1 0.183 -1.465 -1.576 0.00 0.00 +0.074 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.222 N ATOM 8 H LIG 1 -0.344 -3.172 1.167 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 -0.807 -1.540 2.348 0.00 0.00 +0.151 A ATOM 10 N LIG 1 -0.437 -0.287 2.689 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 -1.197 0.353 3.600 0.00 0.00 +0.201 A ATOM 12 N LIG 1 -2.297 -0.092 4.232 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.622 -1.345 3.856 0.00 0.00 +0.115 A ATOM 14 S LIG 1 -3.978 -2.140 4.511 0.00 0.00 -0.067 S ATOM 15 C LIG 1 -3.679 -3.540 3.575 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -2.563 -3.400 2.778 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -1.936 -2.124 2.932 0.00 0.00 +0.057 A ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 1 18 ATOM 18 C LIG 1 0.605 -3.139 -3.256 0.00 0.00 +0.099 C BRANCH 18 22 ATOM 19 C LIG 1 1.234 -0.773 -6.780 0.00 0.00 +0.000 A ATOM 20 C LIG 1 2.200 -1.696 -6.377 0.00 0.00 -0.000 A ATOM 21 C LIG 1 1.996 -2.465 -5.232 0.00 0.00 -0.003 A ATOM 22 C LIG 1 0.825 -2.311 -4.489 0.00 0.00 -0.006 A ATOM 23 C LIG 1 -0.141 -1.389 -4.892 0.00 0.00 -0.003 A ATOM 24 C LIG 1 0.064 -0.620 -6.037 0.00 0.00 -0.000 A ENDBRANCH 18 22 ENDBRANCH 1 18 TORSDOF 4 ENDMDL MODEL 3803 REMARK Name = DCSD005160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.126 -2.484 -2.057 0.00 0.00 -0.269 NA ATOM 2 C LIG 1 1.415 -3.476 -1.012 0.00 0.00 +0.074 C ATOM 3 C LIG 1 2.013 -2.811 0.232 0.00 0.00 +0.039 C ATOM 4 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.097 C ATOM 5 C LIG 1 0.738 -0.731 -0.352 0.00 0.00 +0.039 C ATOM 6 C LIG 1 0.183 -1.465 -1.576 0.00 0.00 +0.074 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.222 N ATOM 8 H LIG 1 -0.344 -3.172 1.167 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 -0.807 -1.540 2.348 0.00 0.00 +0.151 A ATOM 10 N LIG 1 -0.186 -0.630 3.129 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 -0.944 0.031 4.026 0.00 0.00 +0.201 A ATOM 12 N LIG 1 -2.263 -0.092 4.258 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.832 -1.010 3.453 0.00 0.00 +0.115 A ATOM 14 S LIG 1 -4.498 -1.356 3.547 0.00 0.00 -0.072 S ATOM 15 C LIG 1 -4.383 -2.519 2.298 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -5.604 -3.242 1.875 0.00 0.00 +0.038 C ATOM 17 C LIG 1 -3.096 -2.640 1.821 0.00 0.00 -0.015 A ATOM 18 C LIG 1 -2.723 -3.582 0.735 0.00 0.00 +0.031 C ATOM 19 C LIG 1 -2.181 -1.766 2.486 0.00 0.00 +0.053 A ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 1 20 ATOM 20 C LIG 1 0.605 -3.139 -3.256 0.00 0.00 +0.099 C BRANCH 20 24 ATOM 21 C LIG 1 1.234 -0.773 -6.780 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.200 -1.696 -6.377 0.00 0.00 -0.000 A ATOM 23 C LIG 1 1.996 -2.465 -5.232 0.00 0.00 -0.003 A ATOM 24 C LIG 1 0.825 -2.311 -4.489 0.00 0.00 -0.006 A ATOM 25 C LIG 1 -0.141 -1.389 -4.892 0.00 0.00 -0.003 A ATOM 26 C LIG 1 0.064 -0.620 -6.037 0.00 0.00 -0.000 A ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 4 ENDMDL MODEL 3804 REMARK Name = DCSD005161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.126 -2.484 -2.057 0.00 0.00 -0.269 NA ATOM 2 C LIG 1 1.415 -3.476 -1.012 0.00 0.00 +0.074 C ATOM 3 C LIG 1 2.013 -2.811 0.232 0.00 0.00 +0.039 C ATOM 4 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.097 C ATOM 5 C LIG 1 0.738 -0.731 -0.352 0.00 0.00 +0.039 C ATOM 6 C LIG 1 0.183 -1.465 -1.576 0.00 0.00 +0.074 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.222 N ATOM 8 H LIG 1 -0.928 -2.218 0.901 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 -0.054 -2.769 2.693 0.00 0.00 +0.151 A ATOM 10 N LIG 1 0.828 -2.286 3.594 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 0.807 -2.828 4.827 0.00 0.00 +0.201 A ATOM 12 N LIG 1 0.011 -3.805 5.298 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -0.849 -4.249 4.360 0.00 0.00 +0.115 A ATOM 14 S LIG 1 -1.967 -5.488 4.703 0.00 0.00 -0.068 S ATOM 15 C LIG 1 -2.599 -5.432 3.115 0.00 0.00 +0.033 A ATOM 16 C LIG 1 -1.966 -4.486 2.339 0.00 0.00 -0.011 A ATOM 17 C LIG 1 -2.330 -4.242 0.921 0.00 0.00 +0.032 C ATOM 18 C LIG 1 -0.942 -3.788 3.053 0.00 0.00 +0.053 A ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 1 19 ATOM 19 C LIG 1 0.605 -3.139 -3.256 0.00 0.00 +0.099 C BRANCH 19 23 ATOM 20 C LIG 1 3.708 -5.067 -5.508 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.030 -5.769 -4.511 0.00 0.00 -0.000 A ATOM 22 C LIG 1 2.022 -5.142 -3.780 0.00 0.00 -0.003 A ATOM 23 C LIG 1 1.691 -3.813 -4.044 0.00 0.00 -0.006 A ATOM 24 C LIG 1 2.369 -3.111 -5.041 0.00 0.00 -0.003 A ATOM 25 C LIG 1 3.377 -3.738 -5.772 0.00 0.00 -0.000 A ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 4 ENDMDL MODEL 3805 REMARK Name = DCSD005162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.807 -1.540 2.348 0.00 0.00 +0.151 A ATOM 2 N LIG 1 -0.425 -0.288 2.680 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 -1.175 0.363 3.590 0.00 0.00 +0.201 A ATOM 4 N LIG 1 -2.277 -0.069 4.229 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -2.613 -1.320 3.862 0.00 0.00 +0.115 A ATOM 6 S LIG 1 -3.974 -2.101 4.528 0.00 0.00 -0.067 S ATOM 7 C LIG 1 -3.690 -3.508 3.599 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -2.577 -3.383 2.797 0.00 0.00 +0.011 A ATOM 9 C LIG 1 -1.938 -2.111 2.941 0.00 0.00 +0.057 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -2.193 -4.480 1.945 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -1.318 -5.458 2.419 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -0.946 -6.520 1.595 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -1.449 -6.605 0.297 0.00 0.00 +0.140 A ATOM 14 F LIG 1 -1.092 -7.625 -0.495 0.00 0.00 -0.204 F ATOM 15 C LIG 1 -2.324 -5.627 -0.177 0.00 0.00 +0.030 A ATOM 16 C LIG 1 -2.696 -4.565 0.647 0.00 0.00 +0.002 A ENDBRANCH 8 10 BRANCH 1 17 ATOM 17 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.222 N ATOM 18 H LIG 1 -0.344 -3.172 1.167 0.00 0.00 +0.000 HD BRANCH 17 22 ATOM 19 N LIG 1 1.126 -2.484 -2.057 0.00 0.00 -0.269 NA ATOM 20 C LIG 1 1.415 -3.476 -1.012 0.00 0.00 +0.074 C ATOM 21 C LIG 1 2.013 -2.811 0.232 0.00 0.00 +0.039 C ATOM 22 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.097 C ATOM 23 C LIG 1 0.738 -0.731 -0.352 0.00 0.00 +0.039 C ATOM 24 C LIG 1 0.183 -1.465 -1.576 0.00 0.00 +0.074 C BRANCH 19 25 ATOM 25 C LIG 1 0.605 -3.139 -3.256 0.00 0.00 +0.099 C BRANCH 25 29 ATOM 26 C LIG 1 3.708 -5.067 -5.508 0.00 0.00 +0.000 A ATOM 27 C LIG 1 3.030 -5.769 -4.511 0.00 0.00 -0.000 A ATOM 28 C LIG 1 2.022 -5.142 -3.780 0.00 0.00 -0.003 A ATOM 29 C LIG 1 1.691 -3.813 -4.044 0.00 0.00 -0.006 A ATOM 30 C LIG 1 2.369 -3.111 -5.041 0.00 0.00 -0.003 A ATOM 31 C LIG 1 3.377 -3.738 -5.772 0.00 0.00 -0.000 A ENDBRANCH 25 29 ENDBRANCH 19 25 ENDBRANCH 17 22 ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 3806 REMARK Name = DCSD005163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.394 -3.576 1.393 0.00 0.00 +0.151 A ATOM 2 N LIG 1 0.408 -4.444 0.739 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 0.042 -5.741 0.741 0.00 0.00 +0.201 A ATOM 4 N LIG 1 -1.034 -6.305 1.317 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -1.798 -5.396 1.954 0.00 0.00 +0.115 A ATOM 6 S LIG 1 -3.224 -5.855 2.767 0.00 0.00 -0.072 S ATOM 7 C LIG 1 -3.535 -4.243 3.245 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -2.568 -3.373 2.792 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -1.548 -4.033 2.037 0.00 0.00 +0.057 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.222 N ATOM 11 H LIG 1 -0.664 -1.593 1.911 0.00 0.00 +0.000 HD BRANCH 10 15 ATOM 12 N LIG 1 0.443 0.876 -0.480 0.00 0.00 -0.269 NA ATOM 13 C LIG 1 -0.037 -0.382 -1.068 0.00 0.00 +0.074 C ATOM 14 C LIG 1 0.903 -1.544 -0.733 0.00 0.00 +0.039 C ATOM 15 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.097 C ATOM 16 C LIG 1 1.512 -0.348 1.387 0.00 0.00 +0.039 C ATOM 17 C LIG 1 0.551 0.773 0.981 0.00 0.00 +0.074 C BRANCH 12 18 ATOM 18 C LIG 1 -0.436 1.984 -0.853 0.00 0.00 +0.099 C BRANCH 18 22 ATOM 19 C LIG 1 1.576 5.769 -0.650 0.00 0.00 +0.000 A ATOM 20 C LIG 1 1.588 5.035 -1.837 0.00 0.00 -0.000 A ATOM 21 C LIG 1 0.934 3.805 -1.902 0.00 0.00 -0.003 A ATOM 22 C LIG 1 0.268 3.308 -0.781 0.00 0.00 -0.006 A ATOM 23 C LIG 1 0.256 4.042 0.405 0.00 0.00 -0.003 A ATOM 24 C LIG 1 0.910 5.272 0.470 0.00 0.00 -0.000 A ENDBRANCH 18 22 ENDBRANCH 12 18 ENDBRANCH 10 15 ENDBRANCH 1 10 BRANCH 7 25 ATOM 25 C LIG 1 -4.738 -3.942 4.052 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -4.391 -3.450 5.485 0.00 0.00 +0.010 C BRANCH 25 27 ATOM 27 C LIG 1 -5.751 -3.028 3.335 0.00 0.00 -0.018 A ATOM 28 C LIG 1 -5.790 -1.665 3.629 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -6.707 -0.838 2.981 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -7.584 -1.373 2.038 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.545 -2.736 1.744 0.00 0.00 -0.000 A ATOM 32 C LIG 1 -6.629 -3.564 2.392 0.00 0.00 -0.004 A ENDBRANCH 25 27 ENDBRANCH 7 25 TORSDOF 6 ENDMDL MODEL 3807 REMARK Name = DCSD005164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.126 -2.484 -2.057 0.00 0.00 -0.269 NA ATOM 2 C LIG 1 1.415 -3.476 -1.012 0.00 0.00 +0.074 C ATOM 3 C LIG 1 2.013 -2.811 0.232 0.00 0.00 +0.039 C ATOM 4 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.097 C ATOM 5 C LIG 1 0.738 -0.731 -0.352 0.00 0.00 +0.039 C ATOM 6 C LIG 1 0.183 -1.465 -1.576 0.00 0.00 +0.074 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.222 N ATOM 8 H LIG 1 -0.344 -3.172 1.167 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 -0.807 -1.540 2.348 0.00 0.00 +0.151 A ATOM 10 N LIG 1 -0.437 -0.287 2.689 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 -1.196 0.353 3.600 0.00 0.00 +0.201 A ATOM 12 N LIG 1 -2.297 -0.092 4.232 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.621 -1.345 3.856 0.00 0.00 +0.116 A ATOM 14 S LIG 1 -3.978 -2.140 4.511 0.00 0.00 -0.061 S ATOM 15 C LIG 1 -3.679 -3.540 3.575 0.00 0.00 +0.065 A ATOM 16 BR LIG 1 -4.766 -5.096 3.637 0.00 0.00 -0.042 Br ATOM 17 C LIG 1 -2.563 -3.400 2.778 0.00 0.00 +0.018 A ATOM 18 C LIG 1 -1.936 -2.123 2.932 0.00 0.00 +0.058 A ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 1 19 ATOM 19 C LIG 1 0.605 -3.139 -3.256 0.00 0.00 +0.099 C BRANCH 19 23 ATOM 20 C LIG 1 1.234 -0.773 -6.780 0.00 0.00 +0.000 A ATOM 21 C LIG 1 2.200 -1.696 -6.377 0.00 0.00 -0.000 A ATOM 22 C LIG 1 1.996 -2.465 -5.232 0.00 0.00 -0.003 A ATOM 23 C LIG 1 0.825 -2.311 -4.489 0.00 0.00 -0.006 A ATOM 24 C LIG 1 -0.141 -1.389 -4.892 0.00 0.00 -0.003 A ATOM 25 C LIG 1 0.064 -0.620 -6.037 0.00 0.00 -0.000 A ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 4 ENDMDL MODEL 3808 REMARK Name = DCSD005165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.126 -2.484 -2.057 0.00 0.00 -0.269 NA ATOM 2 C LIG 1 1.415 -3.476 -1.012 0.00 0.00 +0.074 C ATOM 3 C LIG 1 2.013 -2.811 0.232 0.00 0.00 +0.039 C ATOM 4 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.097 C ATOM 5 C LIG 1 0.738 -0.731 -0.352 0.00 0.00 +0.039 C ATOM 6 C LIG 1 0.183 -1.465 -1.576 0.00 0.00 +0.074 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.222 N ATOM 8 H LIG 1 -0.344 -3.172 1.167 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 -0.807 -1.540 2.348 0.00 0.00 +0.151 A ATOM 10 N LIG 1 -0.437 -0.287 2.689 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 -1.196 0.353 3.600 0.00 0.00 +0.201 A ATOM 12 N LIG 1 -2.297 -0.092 4.232 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.621 -1.345 3.856 0.00 0.00 +0.115 A ATOM 14 S LIG 1 -3.978 -2.140 4.511 0.00 0.00 -0.072 S ATOM 15 C LIG 1 -3.679 -3.540 3.575 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -4.585 -4.703 3.693 0.00 0.00 +0.038 C ATOM 17 C LIG 1 -2.563 -3.400 2.778 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -1.936 -2.123 2.932 0.00 0.00 +0.057 A ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 1 19 ATOM 19 C LIG 1 0.605 -3.139 -3.256 0.00 0.00 +0.099 C BRANCH 19 23 ATOM 20 C LIG 1 1.234 -0.773 -6.780 0.00 0.00 +0.000 A ATOM 21 C LIG 1 2.200 -1.696 -6.377 0.00 0.00 -0.000 A ATOM 22 C LIG 1 1.996 -2.465 -5.232 0.00 0.00 -0.003 A ATOM 23 C LIG 1 0.825 -2.311 -4.489 0.00 0.00 -0.006 A ATOM 24 C LIG 1 -0.141 -1.389 -4.892 0.00 0.00 -0.003 A ATOM 25 C LIG 1 0.064 -0.620 -6.037 0.00 0.00 -0.000 A ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 4 ENDMDL MODEL 3809 REMARK Name = DCSD005166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.807 -1.540 2.348 0.00 0.00 +0.151 A ATOM 2 N LIG 1 -0.439 -0.286 2.688 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 -1.199 0.354 3.597 0.00 0.00 +0.201 A ATOM 4 N LIG 1 -2.300 -0.091 4.229 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -2.623 -1.345 3.854 0.00 0.00 +0.115 A ATOM 6 S LIG 1 -3.980 -2.140 4.509 0.00 0.00 -0.068 S ATOM 7 C LIG 1 -3.678 -3.541 3.575 0.00 0.00 +0.031 A ATOM 8 C LIG 1 -2.562 -3.401 2.779 0.00 0.00 +0.011 A ATOM 9 C LIG 1 -1.936 -2.124 2.932 0.00 0.00 +0.057 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -4.567 -4.671 3.703 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -5.921 -4.531 3.401 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -6.780 -5.624 3.525 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -6.284 -6.856 3.951 0.00 0.00 +0.147 A ATOM 14 C LIG 1 -4.930 -6.995 4.254 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -4.071 -5.903 4.130 0.00 0.00 +0.004 A BRANCH 13 16 ATOM 16 O LIG 1 -7.122 -7.921 4.073 0.00 0.00 -0.405 OA BRANCH 16 17 ATOM 17 C LIG 1 -8.219 -7.817 4.974 0.00 0.00 +0.575 C ATOM 18 F LIG 1 -9.328 -7.377 4.342 0.00 0.00 -0.133 F ATOM 19 F LIG 1 -8.486 -9.043 5.478 0.00 0.00 -0.133 F ATOM 20 F LIG 1 -7.923 -6.999 6.006 0.00 0.00 -0.133 F ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 10 BRANCH 1 21 ATOM 21 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.222 N ATOM 22 H LIG 1 -0.344 -3.172 1.167 0.00 0.00 +0.000 HD BRANCH 21 26 ATOM 23 N LIG 1 1.126 -2.484 -2.057 0.00 0.00 -0.269 NA ATOM 24 C LIG 1 1.415 -3.476 -1.012 0.00 0.00 +0.074 C ATOM 25 C LIG 1 2.013 -2.811 0.232 0.00 0.00 +0.039 C ATOM 26 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.097 C ATOM 27 C LIG 1 0.738 -0.731 -0.352 0.00 0.00 +0.039 C ATOM 28 C LIG 1 0.183 -1.465 -1.576 0.00 0.00 +0.074 C BRANCH 23 29 ATOM 29 C LIG 1 0.605 -3.139 -3.256 0.00 0.00 +0.099 C BRANCH 29 33 ATOM 30 C LIG 1 1.234 -0.773 -6.780 0.00 0.00 +0.000 A ATOM 31 C LIG 1 2.200 -1.696 -6.377 0.00 0.00 -0.000 A ATOM 32 C LIG 1 1.996 -2.465 -5.232 0.00 0.00 -0.003 A ATOM 33 C LIG 1 0.825 -2.311 -4.489 0.00 0.00 -0.006 A ATOM 34 C LIG 1 -0.141 -1.389 -4.892 0.00 0.00 -0.003 A ATOM 35 C LIG 1 0.064 -0.620 -6.037 0.00 0.00 -0.000 A ENDBRANCH 29 33 ENDBRANCH 23 29 ENDBRANCH 21 26 ENDBRANCH 1 21 TORSDOF 7 ENDMDL MODEL 3810 REMARK Name = DCSD005167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.807 -1.540 2.348 0.00 0.00 +0.151 A ATOM 2 N LIG 1 -0.439 -0.286 2.688 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 -1.199 0.354 3.597 0.00 0.00 +0.201 A ATOM 4 N LIG 1 -2.300 -0.091 4.229 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -2.623 -1.345 3.854 0.00 0.00 +0.115 A ATOM 6 S LIG 1 -3.980 -2.140 4.509 0.00 0.00 -0.068 S ATOM 7 C LIG 1 -3.678 -3.541 3.575 0.00 0.00 +0.033 A ATOM 8 C LIG 1 -2.562 -3.401 2.779 0.00 0.00 +0.011 A ATOM 9 C LIG 1 -1.936 -2.124 2.932 0.00 0.00 +0.057 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -4.567 -4.671 3.703 0.00 0.00 +0.025 A ATOM 11 C LIG 1 -4.097 -5.905 4.124 0.00 0.00 +0.102 A ATOM 12 N LIG 1 -4.873 -7.003 4.265 0.00 0.00 -0.210 NA ATOM 13 C LIG 1 -6.183 -6.853 3.969 0.00 0.00 +0.225 A ATOM 14 C LIG 1 -6.751 -5.664 3.540 0.00 0.00 +0.058 A ATOM 15 C LIG 1 -5.921 -4.557 3.408 0.00 0.00 +0.007 A BRANCH 13 16 ATOM 16 O LIG 1 -6.981 -7.959 4.107 0.00 0.00 -0.456 OA ATOM 17 C LIG 1 -6.349 -9.153 4.550 0.00 0.00 +0.254 C ENDBRANCH 13 16 ENDBRANCH 7 10 BRANCH 1 18 ATOM 18 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.222 N ATOM 19 H LIG 1 -0.344 -3.172 1.167 0.00 0.00 +0.000 HD BRANCH 18 23 ATOM 20 N LIG 1 1.126 -2.484 -2.057 0.00 0.00 -0.269 NA ATOM 21 C LIG 1 1.415 -3.476 -1.012 0.00 0.00 +0.074 C ATOM 22 C LIG 1 2.013 -2.811 0.232 0.00 0.00 +0.039 C ATOM 23 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.097 C ATOM 24 C LIG 1 0.738 -0.731 -0.352 0.00 0.00 +0.039 C ATOM 25 C LIG 1 0.183 -1.465 -1.576 0.00 0.00 +0.074 C BRANCH 20 26 ATOM 26 C LIG 1 0.605 -3.139 -3.256 0.00 0.00 +0.099 C BRANCH 26 30 ATOM 27 C LIG 1 1.234 -0.773 -6.780 0.00 0.00 +0.000 A ATOM 28 C LIG 1 2.200 -1.696 -6.377 0.00 0.00 -0.000 A ATOM 29 C LIG 1 1.996 -2.465 -5.232 0.00 0.00 -0.003 A ATOM 30 C LIG 1 0.825 -2.311 -4.489 0.00 0.00 -0.006 A ATOM 31 C LIG 1 -0.141 -1.389 -4.892 0.00 0.00 -0.003 A ATOM 32 C LIG 1 0.064 -0.620 -6.037 0.00 0.00 -0.000 A ENDBRANCH 26 30 ENDBRANCH 20 26 ENDBRANCH 18 23 ENDBRANCH 1 18 TORSDOF 6 ENDMDL MODEL 3811 REMARK Name = DCSD005168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.678 -3.541 3.575 0.00 0.00 +0.031 A ATOM 2 S LIG 1 -3.980 -2.140 4.509 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -2.623 -1.345 3.854 0.00 0.00 +0.115 A ATOM 4 N LIG 1 -2.300 -0.091 4.229 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -1.199 0.354 3.597 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -0.439 -0.286 2.688 0.00 0.00 -0.207 NA ATOM 7 C LIG 1 -0.807 -1.540 2.348 0.00 0.00 +0.151 A ATOM 8 C LIG 1 -1.936 -2.124 2.932 0.00 0.00 +0.057 A ATOM 9 C LIG 1 -2.562 -3.401 2.779 0.00 0.00 +0.011 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -6.285 -6.855 3.952 0.00 0.00 +0.068 A ATOM 11 C LIG 1 -6.780 -5.623 3.525 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -5.921 -4.531 3.401 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -4.567 -4.671 3.703 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -4.071 -5.903 4.130 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -4.930 -6.995 4.254 0.00 0.00 +0.010 A BRANCH 10 16 ATOM 16 C LIG 1 -7.165 -7.974 4.079 0.00 0.00 +0.100 C ATOM 17 N LIG 1 -7.880 -8.882 4.182 0.00 0.00 -0.191 NA ENDBRANCH 10 16 ENDBRANCH 1 13 BRANCH 7 18 ATOM 18 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.222 N ATOM 19 H LIG 1 -0.344 -3.172 1.167 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.097 C ATOM 21 C LIG 1 2.013 -2.811 0.232 0.00 0.00 +0.039 C ATOM 22 C LIG 1 1.415 -3.476 -1.012 0.00 0.00 +0.074 C ATOM 23 N LIG 1 1.126 -2.484 -2.057 0.00 0.00 -0.269 NA ATOM 24 C LIG 1 0.183 -1.465 -1.576 0.00 0.00 +0.074 C ATOM 25 C LIG 1 0.738 -0.731 -0.352 0.00 0.00 +0.039 C BRANCH 23 26 ATOM 26 C LIG 1 0.605 -3.139 -3.256 0.00 0.00 +0.099 C BRANCH 26 27 ATOM 27 C LIG 1 0.825 -2.311 -4.489 0.00 0.00 -0.006 A ATOM 28 C LIG 1 1.996 -2.465 -5.232 0.00 0.00 -0.003 A ATOM 29 C LIG 1 2.200 -1.696 -6.377 0.00 0.00 -0.000 A ATOM 30 C LIG 1 1.234 -0.773 -6.780 0.00 0.00 +0.000 A ATOM 31 C LIG 1 0.064 -0.620 -6.037 0.00 0.00 -0.000 A ATOM 32 C LIG 1 -0.141 -1.389 -4.892 0.00 0.00 -0.003 A ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 18 20 ENDBRANCH 7 18 TORSDOF 6 ENDMDL MODEL 3812 REMARK Name = DCSD005169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.807 -1.540 2.348 0.00 0.00 +0.151 A ATOM 2 N LIG 1 -0.439 -0.286 2.688 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 -1.199 0.354 3.597 0.00 0.00 +0.201 A ATOM 4 N LIG 1 -2.300 -0.091 4.229 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -2.623 -1.345 3.854 0.00 0.00 +0.115 A ATOM 6 S LIG 1 -3.980 -2.140 4.509 0.00 0.00 -0.068 S ATOM 7 C LIG 1 -3.678 -3.541 3.575 0.00 0.00 +0.031 A ATOM 8 C LIG 1 -2.562 -3.401 2.779 0.00 0.00 +0.011 A ATOM 9 C LIG 1 -1.936 -2.124 2.932 0.00 0.00 +0.057 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -4.567 -4.671 3.703 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -5.921 -4.531 3.401 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -6.780 -5.623 3.525 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -6.285 -6.856 3.951 0.00 0.00 +0.071 A ATOM 14 C LIG 1 -4.930 -6.995 4.254 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -4.071 -5.903 4.130 0.00 0.00 +0.000 A BRANCH 13 16 ATOM 16 C LIG 1 -7.203 -8.023 4.085 0.00 0.00 +0.419 C ATOM 17 F LIG 1 -7.805 -8.355 2.906 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -8.221 -7.819 4.972 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -6.582 -9.162 4.512 0.00 0.00 -0.166 F ENDBRANCH 13 16 ENDBRANCH 7 10 BRANCH 1 20 ATOM 20 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.222 N ATOM 21 H LIG 1 -0.344 -3.172 1.167 0.00 0.00 +0.000 HD BRANCH 20 25 ATOM 22 N LIG 1 1.126 -2.484 -2.057 0.00 0.00 -0.269 NA ATOM 23 C LIG 1 1.415 -3.476 -1.012 0.00 0.00 +0.074 C ATOM 24 C LIG 1 2.013 -2.811 0.232 0.00 0.00 +0.039 C ATOM 25 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.097 C ATOM 26 C LIG 1 0.738 -0.731 -0.352 0.00 0.00 +0.039 C ATOM 27 C LIG 1 0.183 -1.465 -1.576 0.00 0.00 +0.074 C BRANCH 22 28 ATOM 28 C LIG 1 0.605 -3.139 -3.256 0.00 0.00 +0.099 C BRANCH 28 32 ATOM 29 C LIG 1 1.234 -0.773 -6.780 0.00 0.00 +0.000 A ATOM 30 C LIG 1 2.200 -1.696 -6.377 0.00 0.00 -0.000 A ATOM 31 C LIG 1 1.996 -2.465 -5.232 0.00 0.00 -0.003 A ATOM 32 C LIG 1 0.825 -2.311 -4.489 0.00 0.00 -0.006 A ATOM 33 C LIG 1 -0.141 -1.389 -4.892 0.00 0.00 -0.003 A ATOM 34 C LIG 1 0.064 -0.620 -6.037 0.00 0.00 -0.000 A ENDBRANCH 28 32 ENDBRANCH 22 28 ENDBRANCH 20 25 ENDBRANCH 1 20 TORSDOF 6 ENDMDL MODEL 3813 REMARK Name = DCSD005170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.394 -3.576 1.393 0.00 0.00 +0.151 A ATOM 2 N LIG 1 0.242 -4.431 2.223 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 -0.119 -5.728 2.165 0.00 0.00 +0.201 A ATOM 4 N LIG 1 -1.045 -6.304 1.378 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -1.647 -5.408 0.572 0.00 0.00 +0.115 A ATOM 6 S LIG 1 -2.861 -5.884 -0.525 0.00 0.00 -0.068 S ATOM 7 C LIG 1 -3.056 -4.281 -1.089 0.00 0.00 +0.031 A ATOM 8 C LIG 1 -2.209 -3.401 -0.451 0.00 0.00 +0.011 A ATOM 9 C LIG 1 -1.381 -4.046 0.521 0.00 0.00 +0.057 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -4.030 -4.018 -2.122 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -5.377 -4.305 -1.900 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -6.318 -4.050 -2.897 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -5.912 -3.510 -4.117 0.00 0.00 -0.023 A ATOM 14 C LIG 1 -4.566 -3.223 -4.340 0.00 0.00 -0.004 A ATOM 15 C LIG 1 -3.625 -3.477 -3.342 0.00 0.00 +0.000 A BRANCH 13 16 ATOM 16 C LIG 1 -6.918 -3.238 -5.184 0.00 0.00 +0.019 C ATOM 17 C LIG 1 -8.397 -3.599 -4.820 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -6.943 -1.726 -5.568 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -6.601 -4.047 -6.480 0.00 0.00 +0.004 C ENDBRANCH 13 16 ENDBRANCH 7 10 BRANCH 1 20 ATOM 20 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.222 N ATOM 21 H LIG 1 -0.542 -1.603 0.795 0.00 0.00 +0.000 HD BRANCH 20 25 ATOM 22 N LIG 1 0.023 0.911 3.323 0.00 0.00 -0.269 NA ATOM 23 C LIG 1 0.447 0.782 1.922 0.00 0.00 +0.074 C ATOM 24 C LIG 1 1.471 -0.345 1.756 0.00 0.00 +0.039 C ATOM 25 C LIG 1 0.950 -1.681 2.292 0.00 0.00 +0.097 C ATOM 26 C LIG 1 0.412 -1.503 3.713 0.00 0.00 +0.039 C ATOM 27 C LIG 1 -0.577 -0.337 3.814 0.00 0.00 +0.074 C BRANCH 22 28 ATOM 28 C LIG 1 -0.914 2.024 3.474 0.00 0.00 +0.099 C BRANCH 28 32 ATOM 29 C LIG 1 -0.978 3.535 7.489 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -0.088 4.068 6.557 0.00 0.00 -0.000 A ATOM 31 C LIG 1 -0.067 3.577 5.252 0.00 0.00 -0.003 A ATOM 32 C LIG 1 -0.937 2.552 4.879 0.00 0.00 -0.006 A ATOM 33 C LIG 1 -1.827 2.019 5.811 0.00 0.00 -0.003 A ATOM 34 C LIG 1 -1.848 2.511 7.116 0.00 0.00 -0.000 A ENDBRANCH 28 32 ENDBRANCH 22 28 ENDBRANCH 20 25 ENDBRANCH 1 20 TORSDOF 6 ENDMDL MODEL 3814 REMARK Name = DCSD005171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 23.237 -36.173 3.377 0.00 0.00 +0.007 A ATOM 2 C LIG 1 24.339 -35.867 4.146 0.00 0.00 +0.009 A ATOM 3 S LIG 1 25.799 -36.351 3.398 0.00 0.00 -0.072 S ATOM 4 C LIG 1 24.965 -36.969 2.046 0.00 0.00 +0.115 A ATOM 5 N LIG 1 25.625 -37.534 1.017 0.00 0.00 -0.217 NA ATOM 6 C LIG 1 24.786 -37.956 0.054 0.00 0.00 +0.201 A ATOM 7 N LIG 1 23.442 -37.875 0.019 0.00 0.00 -0.207 NA ATOM 8 C LIG 1 22.831 -37.299 1.077 0.00 0.00 +0.151 A ATOM 9 C LIG 1 23.588 -36.816 2.149 0.00 0.00 +0.057 A ENDROOT BRANCH 8 10 ATOM 10 N LIG 1 21.458 -37.194 1.085 0.00 0.00 -0.222 N ATOM 11 H LIG 1 20.999 -36.764 1.872 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 20.613 -37.678 0.000 0.00 0.00 +0.094 C ATOM 13 C LIG 1 20.582 -39.195 0.024 0.00 0.00 +0.020 C ATOM 14 C LIG 1 18.964 -38.938 0.005 0.00 0.00 +0.002 C ATOM 15 C LIG 1 17.984 -37.625 -0.024 0.00 0.00 +0.002 C ATOM 16 C LIG 1 17.954 -39.142 -0.000 0.00 0.00 +0.000 C ATOM 17 C LIG 1 19.252 -39.927 0.024 0.00 0.00 +0.002 C ATOM 18 C LIG 1 19.314 -36.893 -0.024 0.00 0.00 +0.022 C ENDBRANCH 10 12 ENDBRANCH 8 10 BRANCH 2 19 ATOM 19 C LIG 1 24.383 -35.205 5.468 0.00 0.00 +0.033 C ATOM 20 C LIG 1 24.174 -33.691 5.381 0.00 0.00 +0.006 C ENDBRANCH 2 19 TORSDOF 3 ENDMDL MODEL 3815 REMARK Name = DCSD005172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.152 -2.620 3.463 0.00 0.00 +0.008 A ATOM 2 C LIG 1 3.311 -2.011 2.981 0.00 0.00 +0.075 A ATOM 3 C LIG 1 3.312 -1.413 1.720 0.00 0.00 +0.291 A ATOM 4 C LIG 1 2.155 -1.425 0.942 0.00 0.00 +0.090 A ATOM 5 C LIG 1 0.996 -2.034 1.424 0.00 0.00 +0.054 A ATOM 6 C LIG 1 0.995 -2.632 2.684 0.00 0.00 +0.015 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.164 -2.047 0.643 0.00 0.00 -0.303 N ATOM 8 C LIG 1 -1.119 -3.153 0.769 0.00 0.00 +0.123 C ATOM 9 C LIG 1 -2.000 -3.217 -0.474 0.00 0.00 +0.164 C ATOM 10 O LIG 1 -2.627 -1.957 -0.708 0.00 0.00 -0.350 OA ATOM 11 C LIG 1 -1.649 -0.950 -0.966 0.00 0.00 +0.164 C ATOM 12 C LIG 1 -0.749 -0.757 0.249 0.00 0.00 +0.123 C ENDBRANCH 5 7 BRANCH 3 13 ATOM 13 N LIG 1 4.492 -0.792 1.231 0.00 0.00 +0.081 N ATOM 14 O LIG 1 4.473 -0.261 0.095 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 5.521 -0.793 1.949 0.00 0.00 -0.576 OA ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 3816 REMARK Name = DCSD005173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.024 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.234 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.196 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.220 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.045 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.939 -2.136 4.720 0.00 0.00 +0.362 C ATOM 8 O LIG 1 1.921 -1.928 5.445 0.00 0.00 -0.243 OA BRANCH 7 9 ATOM 9 O LIG 1 -0.087 -2.981 5.045 0.00 0.00 -0.440 OA ATOM 10 C LIG 1 0.004 -3.653 6.306 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 5 11 ATOM 11 O LIG 1 2.783 -0.285 3.570 0.00 0.00 -0.285 OA ATOM 12 H LIG 1 2.826 -0.751 4.421 0.00 0.00 +0.000 HD ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 3817 REMARK Name = DCSD005175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.008 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.094 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.200 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.042 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.970 -2.278 2.735 0.00 0.00 +0.268 C ATOM 8 O LIG 1 4.268 -1.886 3.877 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 4.633 -3.335 2.104 0.00 0.00 -0.200 N ATOM 10 H LIG 1 4.308 -3.655 1.197 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 5.719 -4.071 2.710 0.00 0.00 +0.139 C ENDBRANCH 3 7 BRANCH 4 12 ATOM 12 O LIG 1 1.739 -1.091 4.037 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 0.927 -0.654 4.340 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 3818 REMARK Name = DCSD005176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.072 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.093 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.976 -2.280 2.726 0.00 0.00 +0.266 C ATOM 8 O LIG 1 4.645 -1.627 3.544 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 4.210 -3.635 2.469 0.00 0.00 -0.200 N ATOM 10 H LIG 1 3.593 -4.135 1.838 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 5.245 -4.403 3.123 0.00 0.00 +0.139 C ENDBRANCH 3 7 BRANCH 4 12 ATOM 12 N LIG 1 1.738 -1.088 4.087 0.00 0.00 -0.128 N ATOM 13 H LIG 1 2.502 -1.471 4.604 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 0.978 -0.627 4.543 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 3819 REMARK Name = DCSD005177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.078 -2.477 2.040 0.00 0.00 +0.145 A ATOM 2 C LIG 1 6.197 -2.916 2.749 0.00 0.00 +0.039 A ATOM 3 C LIG 1 7.395 -3.162 2.079 0.00 0.00 +0.020 A ATOM 4 C LIG 1 7.475 -2.970 0.700 0.00 0.00 +0.073 A ATOM 5 C LIG 1 6.357 -2.531 -0.009 0.00 0.00 +0.020 A ATOM 6 C LIG 1 5.159 -2.284 0.661 0.00 0.00 +0.039 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 8.686 -3.219 0.022 0.00 0.00 -0.187 N ATOM 8 H LIG 1 8.638 -3.050 -0.965 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 9.880 -3.643 0.497 0.00 0.00 +0.200 C ATOM 10 N LIG 1 10.265 -3.942 1.693 0.00 0.00 -0.123 NA ATOM 11 H LIG 1 11.249 -4.230 1.663 0.00 0.00 +0.000 HD BRANCH 9 12 ATOM 12 S LIG 1 11.098 -3.817 -0.777 0.00 0.00 -0.076 S ATOM 13 C LIG 1 11.796 -2.150 -0.712 0.00 0.00 +0.077 C ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 1 14 ATOM 14 O LIG 1 3.889 -2.232 2.705 0.00 0.00 -0.454 OA BRANCH 14 17 ATOM 15 C LIG 1 3.284 -1.252 6.178 0.00 0.00 +0.003 A ATOM 16 C LIG 1 3.222 -1.967 4.982 0.00 0.00 +0.037 A ATOM 17 C LIG 1 3.949 -1.535 3.873 0.00 0.00 +0.145 A ATOM 18 C LIG 1 4.737 -0.387 3.959 0.00 0.00 +0.042 A ATOM 19 C LIG 1 4.798 0.328 5.155 0.00 0.00 +0.058 A ATOM 20 C LIG 1 4.072 -0.104 6.265 0.00 0.00 +0.005 A BRANCH 19 21 ATOM 21 C LIG 1 5.620 1.525 5.245 0.00 0.00 +0.265 C ATOM 22 O LIG 1 5.347 2.418 6.067 0.00 0.00 -0.268 OA ATOM 23 N LIG 1 6.725 1.602 4.390 0.00 0.00 -0.200 N ATOM 24 H LIG 1 6.938 0.818 3.783 0.00 0.00 +0.000 HD ATOM 25 C LIG 1 7.648 2.714 4.376 0.00 0.00 +0.139 C ENDBRANCH 19 21 ENDBRANCH 14 17 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 3820 REMARK Name = DCSD005178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.205 -0.589 0.019 0.00 0.00 +0.020 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.073 A ATOM 3 C LIG 1 2.559 -2.099 1.871 0.00 0.00 +0.020 A ATOM 4 C LIG 1 1.480 -1.526 2.545 0.00 0.00 +0.039 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.145 A ATOM 6 C LIG 1 1.126 -0.016 0.692 0.00 0.00 +0.039 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.000 -2.204 -0.066 0.00 0.00 -0.189 N ATOM 8 H LIG 1 4.509 -1.576 -0.698 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 4.514 -3.490 -0.060 0.00 0.00 +0.196 C ATOM 10 S LIG 1 5.891 -3.864 -0.943 0.00 0.00 -0.013 S BRANCH 9 11 ATOM 11 N LIG 1 3.924 -4.441 0.715 0.00 0.00 -0.102 N ATOM 12 H LIG 1 4.204 -5.413 0.711 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.077 -4.229 1.233 0.00 0.00 +0.000 HD ENDBRANCH 9 11 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.453 OA BRANCH 14 15 ATOM 15 C LIG 1 -1.194 -0.777 3.221 0.00 0.00 +0.148 A ATOM 16 C LIG 1 -1.659 -1.900 2.545 0.00 0.00 +0.061 A ATOM 17 C LIG 1 -2.565 -2.721 3.198 0.00 0.00 +0.139 A ATOM 18 N LIG 1 -3.023 -2.498 4.450 0.00 0.00 -0.239 NA ATOM 19 C LIG 1 -2.548 -1.397 5.075 0.00 0.00 +0.102 A ATOM 20 C LIG 1 -1.642 -0.514 4.511 0.00 0.00 +0.058 A BRANCH 17 21 ATOM 21 C LIG 1 -3.084 -3.907 2.539 0.00 0.00 +0.283 C ATOM 22 O LIG 1 -2.708 -4.210 1.392 0.00 0.00 -0.267 OA ATOM 23 N LIG 1 -3.995 -4.689 3.261 0.00 0.00 -0.199 N ATOM 24 H LIG 1 -4.220 -4.431 4.216 0.00 0.00 +0.000 HD ATOM 25 C LIG 1 -4.582 -5.908 2.753 0.00 0.00 +0.139 C ENDBRANCH 17 21 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 6 ENDMDL MODEL 3821 REMARK Name = DCSD003949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.344 2.237 2.618 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.658 1.026 2.611 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -0.337 0.349 1.408 0.00 0.00 +0.070 A ATOM 4 C LIG 1 0.361 -0.958 1.663 0.00 0.00 +0.251 C ATOM 5 O LIG 1 0.030 -1.573 2.682 0.00 0.00 -0.270 OA ATOM 6 N LIG 1 1.357 -1.425 0.803 0.00 0.00 -0.270 N ATOM 7 C LIG 1 1.602 -0.866 -0.516 0.00 0.00 +0.140 C ATOM 8 C LIG 1 0.298 -0.904 -1.275 0.00 0.00 +0.087 C ATOM 9 N LIG 1 -0.410 0.374 -1.091 0.00 0.00 -0.289 N ATOM 10 C LIG 1 -0.593 0.933 -2.234 0.00 0.00 +0.183 C ATOM 11 N LIG 1 -0.090 0.228 -3.305 0.00 0.00 -0.217 NA ATOM 12 C LIG 1 0.442 -0.821 -2.768 0.00 0.00 +0.172 C ATOM 13 C LIG 1 -0.715 0.939 0.177 0.00 0.00 +0.070 A ATOM 14 C LIG 1 -1.422 2.164 0.217 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -1.732 2.803 1.419 0.00 0.00 +0.002 A ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -1.747 4.285 3.921 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -1.652 2.895 3.869 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -1.855 2.138 5.023 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -2.152 2.773 6.229 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -2.246 4.164 6.281 0.00 0.00 -0.022 A ATOM 21 C LIG 1 -2.564 4.842 7.571 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -2.044 4.920 5.127 0.00 0.00 -0.004 A ENDBRANCH 1 17 BRANCH 12 23 ATOM 23 C LIG 1 1.102 -1.881 -3.554 0.00 0.00 +0.360 C ATOM 24 O LIG 1 2.088 -1.686 -4.238 0.00 0.00 -0.243 OA BRANCH 23 25 ATOM 25 O LIG 1 0.423 -3.036 -3.363 0.00 0.00 -0.444 OA BRANCH 25 26 ATOM 26 C LIG 1 0.947 -4.167 -4.066 0.00 0.00 +0.209 C ATOM 27 C LIG 1 0.092 -5.378 -3.759 0.00 0.00 +0.051 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 12 23 BRANCH 6 28 ATOM 28 C LIG 1 2.110 -2.626 1.145 0.00 0.00 +0.095 C BRANCH 28 29 ATOM 29 C LIG 1 1.403 -3.868 0.605 0.00 0.00 +0.034 C BRANCH 29 30 ATOM 30 C LIG 1 2.173 -5.128 0.963 0.00 0.00 +0.069 C ATOM 31 BR LIG 1 1.217 -6.693 0.308 0.00 0.00 -0.081 Br ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 7 ENDMDL MODEL 3822 REMARK Name = DCSD003950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.344 2.237 2.618 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.658 1.026 2.611 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -0.337 0.349 1.408 0.00 0.00 +0.070 A ATOM 4 C LIG 1 0.361 -0.958 1.663 0.00 0.00 +0.251 C ATOM 5 O LIG 1 0.030 -1.573 2.682 0.00 0.00 -0.270 OA ATOM 6 N LIG 1 1.357 -1.425 0.803 0.00 0.00 -0.270 N ATOM 7 C LIG 1 1.602 -0.866 -0.516 0.00 0.00 +0.140 C ATOM 8 C LIG 1 0.298 -0.904 -1.275 0.00 0.00 +0.087 C ATOM 9 N LIG 1 -0.410 0.374 -1.091 0.00 0.00 -0.289 N ATOM 10 C LIG 1 -0.593 0.933 -2.234 0.00 0.00 +0.183 C ATOM 11 N LIG 1 -0.090 0.228 -3.305 0.00 0.00 -0.217 NA ATOM 12 C LIG 1 0.442 -0.821 -2.768 0.00 0.00 +0.172 C ATOM 13 C LIG 1 -0.715 0.939 0.177 0.00 0.00 +0.070 A ATOM 14 C LIG 1 -1.422 2.164 0.217 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -1.732 2.803 1.419 0.00 0.00 +0.002 A ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -1.747 4.285 3.921 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -1.652 2.895 3.869 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -1.855 2.138 5.023 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -2.152 2.773 6.229 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -2.246 4.164 6.281 0.00 0.00 -0.022 A ATOM 21 C LIG 1 -2.564 4.842 7.571 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -2.044 4.920 5.127 0.00 0.00 -0.004 A ENDBRANCH 1 17 BRANCH 12 23 ATOM 23 C LIG 1 1.102 -1.881 -3.554 0.00 0.00 +0.360 C ATOM 24 O LIG 1 2.088 -1.686 -4.238 0.00 0.00 -0.243 OA BRANCH 23 25 ATOM 25 O LIG 1 0.423 -3.036 -3.363 0.00 0.00 -0.444 OA BRANCH 25 26 ATOM 26 C LIG 1 0.947 -4.167 -4.066 0.00 0.00 +0.209 C ATOM 27 C LIG 1 0.092 -5.378 -3.759 0.00 0.00 +0.051 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 12 23 BRANCH 6 28 ATOM 28 C LIG 1 2.110 -2.626 1.145 0.00 0.00 +0.094 C BRANCH 28 29 ATOM 29 C LIG 1 1.424 -3.902 0.668 0.00 0.00 +0.022 C BRANCH 29 30 ATOM 30 C LIG 1 2.203 -5.165 1.050 0.00 0.00 +0.014 C BRANCH 30 31 ATOM 31 C LIG 1 1.470 -6.414 0.592 0.00 0.00 +0.068 C ATOM 32 BR LIG 1 2.459 -7.998 1.143 0.00 0.00 -0.081 Br ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 8 ENDMDL MODEL 3823 REMARK Name = DCSD003951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.041 -0.575 -4.954 0.00 0.00 +0.421 C ATOM 2 O LIG 1 1.339 0.389 -5.244 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 1.776 -1.496 -3.964 0.00 0.00 -0.168 N ATOM 4 H LIG 1 2.439 -2.251 -3.823 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.591 -1.446 -3.105 0.00 0.00 +0.129 C ATOM 6 C LIG 1 0.168 -2.868 -2.706 0.00 0.00 +0.172 C ATOM 7 C LIG 1 -0.994 -2.844 -1.710 0.00 0.00 +0.035 C ATOM 8 C LIG 1 -0.683 -1.986 -0.490 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -0.274 -0.573 -0.893 0.00 0.00 +0.002 C ATOM 10 C LIG 1 0.897 -0.588 -1.873 0.00 0.00 +0.024 C BRANCH 6 11 ATOM 11 O LIG 1 -0.249 -3.577 -3.872 0.00 0.00 -0.221 OA ATOM 12 H LIG 1 -0.483 -4.471 -3.580 0.00 0.00 +0.000 HD ENDBRANCH 6 11 ENDBRANCH 3 5 BRANCH 1 13 ATOM 13 O LIG 1 3.216 -0.893 -5.575 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 3.621 -0.017 -6.633 0.00 0.00 +0.138 C ATOM 15 C LIG 1 2.545 -0.035 -7.718 0.00 0.00 +0.044 C ATOM 16 C LIG 1 4.946 -0.540 -7.182 0.00 0.00 +0.044 C ATOM 17 C LIG 1 3.794 1.389 -6.060 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 3824 REMARK Name = DCSD003952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.041 -0.575 -4.954 0.00 0.00 +0.421 C ATOM 2 O LIG 1 1.339 0.389 -5.244 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 1.776 -1.496 -3.964 0.00 0.00 -0.168 N ATOM 4 H LIG 1 2.439 -2.251 -3.823 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.591 -1.446 -3.105 0.00 0.00 +0.129 C ATOM 6 C LIG 1 0.168 -2.868 -2.706 0.00 0.00 +0.172 C ATOM 7 C LIG 1 -0.994 -2.844 -1.710 0.00 0.00 +0.035 C ATOM 8 C LIG 1 -0.683 -1.986 -0.490 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -0.274 -0.573 -0.893 0.00 0.00 +0.002 C ATOM 10 C LIG 1 0.897 -0.588 -1.873 0.00 0.00 +0.024 C BRANCH 6 11 ATOM 11 O LIG 1 -0.249 -3.577 -3.872 0.00 0.00 -0.221 OA ATOM 12 H LIG 1 -0.483 -4.471 -3.580 0.00 0.00 +0.000 HD ENDBRANCH 6 11 ENDBRANCH 3 5 BRANCH 1 13 ATOM 13 O LIG 1 3.216 -0.893 -5.575 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 3.621 -0.017 -6.633 0.00 0.00 +0.138 C ATOM 15 C LIG 1 2.545 -0.035 -7.718 0.00 0.00 +0.044 C ATOM 16 C LIG 1 4.946 -0.540 -7.182 0.00 0.00 +0.044 C ATOM 17 C LIG 1 3.794 1.389 -6.060 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 3825 REMARK Name = DCSD003953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.784 -2.515 -0.612 0.00 0.00 -0.479 OA ENDROOT BRANCH 1 12 ATOM 2 C LIG 1 -1.312 -5.471 -1.192 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.601 -4.927 -1.084 0.00 0.00 +0.088 A ATOM 4 N LIG 1 -3.778 -5.703 -1.290 0.00 0.00 -0.251 N ATOM 5 C LIG 1 -3.670 -7.070 -1.782 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -5.031 -5.146 -1.046 0.00 0.00 +0.274 C ATOM 7 O LIG 1 -6.111 -5.692 -1.275 0.00 0.00 -0.271 OA ATOM 8 C LIG 1 -4.982 -3.801 -0.351 0.00 0.00 +0.290 C ATOM 9 O LIG 1 -3.939 -2.932 -0.733 0.00 0.00 -0.464 OA ATOM 10 C LIG 1 -2.727 -3.561 -0.808 0.00 0.00 +0.156 A ATOM 11 C LIG 1 -1.597 -2.750 -0.662 0.00 0.00 +0.075 A ATOM 12 C LIG 1 -0.325 -3.305 -0.764 0.00 0.00 +0.141 A ATOM 13 C LIG 1 -0.183 -4.665 -1.026 0.00 0.00 +0.038 A ENDBRANCH 1 12 BRANCH 1 14 ATOM 14 C LIG 1 0.930 -1.849 0.637 0.00 0.00 +0.169 C ATOM 15 C LIG 1 2.225 -2.323 1.298 0.00 0.00 +0.065 C ATOM 16 C LIG 1 2.506 -1.551 2.584 0.00 0.00 +0.100 C ATOM 17 N LIG 1 2.478 -0.104 2.339 0.00 0.00 -0.246 N ATOM 18 C LIG 1 1.256 0.405 1.716 0.00 0.00 +0.100 C ATOM 19 C LIG 1 3.501 0.773 2.711 0.00 0.00 +0.405 C ATOM 20 O LIG 1 3.461 1.991 2.553 0.00 0.00 -0.226 OA ATOM 21 C LIG 1 0.957 -0.336 0.417 0.00 0.00 +0.065 C BRANCH 19 22 ATOM 22 O LIG 1 4.568 0.128 3.279 0.00 0.00 -0.442 OA BRANCH 22 23 ATOM 23 C LIG 1 5.661 0.958 3.689 0.00 0.00 +0.138 C ATOM 24 C LIG 1 6.209 1.683 2.461 0.00 0.00 +0.044 C ATOM 25 C LIG 1 6.727 0.048 4.296 0.00 0.00 +0.044 C ATOM 26 C LIG 1 5.151 1.955 4.729 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 14 TORSDOF 4 ENDMDL MODEL 3826 REMARK Name = DCSD003954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.690 5.213 -4.209 0.00 0.00 +0.438 C ATOM 2 O LIG 1 2.884 5.139 -3.937 0.00 0.00 -0.223 OA ATOM 3 N LIG 1 0.839 4.146 -4.403 0.00 0.00 -0.074 N ATOM 4 H LIG 1 -0.147 4.279 -4.603 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 N LIG 1 1.331 2.860 -4.291 0.00 0.00 -0.107 NA ATOM 6 H LIG 1 1.184 2.403 -5.188 0.00 0.00 +0.000 HD BRANCH 5 7 ATOM 7 C LIG 1 0.598 2.130 -3.259 0.00 0.00 +0.096 C ATOM 8 C LIG 1 1.130 2.511 -1.873 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.438 1.711 -0.772 0.00 0.00 +0.002 C ATOM 10 C LIG 1 0.547 0.208 -1.015 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.029 -0.177 -2.398 0.00 0.00 +0.002 C ATOM 12 C LIG 1 0.720 0.622 -3.502 0.00 0.00 +0.019 C ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 13 ATOM 13 O LIG 1 1.002 6.384 -4.365 0.00 0.00 -0.440 OA BRANCH 13 14 ATOM 14 C LIG 1 1.765 7.583 -4.191 0.00 0.00 +0.138 C ATOM 15 C LIG 1 2.324 7.603 -2.769 0.00 0.00 +0.044 C ATOM 16 C LIG 1 0.822 8.764 -4.414 0.00 0.00 +0.044 C ATOM 17 C LIG 1 2.894 7.595 -5.221 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 3827 REMARK Name = DCSD003955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.978 0.358 2.878 0.00 0.00 +0.018 A ATOM 2 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.051 A ATOM 3 C LIG 1 4.591 -1.978 2.805 0.00 0.00 +0.054 A ATOM 4 C LIG 1 5.841 -1.667 3.339 0.00 0.00 +0.174 A ATOM 5 C LIG 1 6.160 -0.343 3.643 0.00 0.00 +0.172 A ATOM 6 C LIG 1 5.228 0.669 3.413 0.00 0.00 +0.041 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.304 N ATOM 8 C LIG 1 1.796 -2.581 2.323 0.00 0.00 +0.110 C ATOM 9 C LIG 1 0.286 -2.530 2.089 0.00 0.00 +0.110 C ATOM 10 N LIG 1 -0.031 -2.028 0.754 0.00 0.00 -0.214 NA ATOM 11 H LIG 1 -1.044 -2.001 0.637 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.511 -0.681 0.581 0.00 0.00 +0.110 C ATOM 13 C LIG 1 2.029 -0.665 0.757 0.00 0.00 +0.110 C ENDBRANCH 2 7 BRANCH 4 14 ATOM 14 O LIG 1 6.742 -2.664 3.559 0.00 0.00 -0.468 OA ATOM 15 C LIG 1 6.338 -3.989 3.221 0.00 0.00 +0.253 C ENDBRANCH 4 14 BRANCH 5 16 ATOM 16 O LIG 1 7.378 -0.026 4.165 0.00 0.00 -0.468 OA ATOM 17 C LIG 1 7.624 1.350 4.447 0.00 0.00 +0.253 C ENDBRANCH 5 16 TORSDOF 3 ENDMDL MODEL 3828 REMARK Name = DCSD003956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.087 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.109 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.103 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.091 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.017 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.885 -0.266 3.652 0.00 0.00 +0.420 C ATOM 8 F LIG 1 3.680 -1.348 3.908 0.00 0.00 -0.166 F ATOM 9 F LIG 1 2.641 0.302 4.872 0.00 0.00 -0.166 F ATOM 10 F LIG 1 3.689 0.628 3.001 0.00 0.00 -0.166 F ENDBRANCH 5 7 BRANCH 1 11 ATOM 11 C LIG 1 -0.073 0.132 -0.308 0.00 0.00 +0.102 C ATOM 12 N LIG 1 -0.316 0.581 -1.350 0.00 0.00 -0.191 NA ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 3829 REMARK Name = DCSD003957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.040 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.172 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.172 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.897 -2.235 2.695 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 3.768 -3.624 2.989 0.00 0.00 +0.253 C ENDBRANCH 3 7 BRANCH 4 9 ATOM 9 O LIG 1 1.747 -1.092 4.037 0.00 0.00 -0.471 OA BRANCH 9 10 ATOM 10 C LIG 1 0.635 -1.754 4.636 0.00 0.00 +0.218 C BRANCH 10 11 ATOM 11 C LIG 1 1.021 -2.256 6.011 0.00 0.00 +0.115 C ATOM 12 BR LIG 1 1.501 -0.757 7.164 0.00 0.00 -0.077 Br ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 4 9 TORSDOF 4 ENDMDL MODEL 3830 REMARK Name = DCSD003958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.805 -1.091 -0.154 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.835 -1.665 0.592 0.00 0.00 +0.054 A ATOM 3 C LIG 1 2.753 -1.697 1.984 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.642 -1.155 2.630 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.612 -0.581 1.884 0.00 0.00 +0.087 A ATOM 6 C LIG 1 0.694 -0.549 0.492 0.00 0.00 +0.018 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 3.993 -2.230 -0.081 0.00 0.00 +0.249 C ATOM 8 O LIG 1 3.938 -3.430 -0.382 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 5.102 -1.403 -0.338 0.00 0.00 -0.273 N ATOM 10 C LIG 1 5.122 0.010 0.035 0.00 0.00 +0.115 C ATOM 11 C LIG 1 6.304 -1.899 -0.994 0.00 0.00 +0.115 C ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 N LIG 1 -0.511 -0.033 2.537 0.00 0.00 -0.130 N ATOM 13 H LIG 1 -1.239 0.375 1.968 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 N LIG 1 -0.514 0.213 3.890 0.00 0.00 +0.004 NA ATOM 15 H LIG 1 -0.486 1.221 4.037 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -1.405 -0.102 4.270 0.00 0.00 +0.000 HD ENDBRANCH 12 14 ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 3831 REMARK Name = DCSD003959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.419 4.496 -2.910 0.00 0.00 +0.019 A ATOM 2 C LIG 1 -2.513 3.478 -2.611 0.00 0.00 +0.093 A ATOM 3 C LIG 1 -2.509 2.899 -1.342 0.00 0.00 +0.073 A ATOM 4 C LIG 1 -3.410 3.338 -0.372 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -4.315 4.356 -0.671 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -5.427 4.898 0.526 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 -4.320 4.935 -1.940 0.00 0.00 +0.013 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.565 1.820 -0.995 0.00 0.00 +0.273 C ATOM 9 O LIG 1 -1.616 0.793 -1.669 0.00 0.00 -0.268 OA ATOM 10 N LIG 1 -0.687 2.037 0.042 0.00 0.00 -0.163 N ATOM 11 C LIG 1 0.302 1.067 0.474 0.00 0.00 +0.148 C BRANCH 10 12 ATOM 12 O LIG 1 -0.650 3.223 0.798 0.00 0.00 -0.260 OA ATOM 13 C LIG 1 0.254 4.137 0.183 0.00 0.00 +0.206 C ENDBRANCH 10 12 ENDBRANCH 3 8 BRANCH 2 14 ATOM 14 N LIG 1 -1.611 3.047 -3.608 0.00 0.00 -0.128 N ATOM 15 H LIG 1 -0.994 2.286 -3.409 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -1.670 3.446 -4.522 0.00 0.00 +0.000 HD ENDBRANCH 2 14 TORSDOF 3 ENDMDL MODEL 3832 REMARK Name = DCSD003960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.518 -1.485 -0.630 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.826 -0.146 -0.407 0.00 0.00 +0.030 A ATOM 3 C LIG 1 1.819 0.751 -0.057 0.00 0.00 +0.145 A ATOM 4 F LIG 1 2.144 2.034 0.151 0.00 0.00 -0.204 F ATOM 5 C LIG 1 0.499 0.300 0.070 0.00 0.00 +0.084 A ATOM 6 C LIG 1 -0.569 1.251 0.433 0.00 0.00 +0.207 C ATOM 7 O LIG 1 -0.328 2.443 0.597 0.00 0.00 -0.286 OA ATOM 8 C LIG 1 -1.964 0.697 0.590 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.096 -0.770 0.297 0.00 0.00 +0.108 C ATOM 10 N LIG 1 -1.128 -1.559 -0.039 0.00 0.00 -0.243 NA ATOM 11 C LIG 1 0.172 -1.043 -0.151 0.00 0.00 +0.087 A ATOM 12 C LIG 1 1.200 -1.929 -0.503 0.00 0.00 +0.019 A ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -2.964 1.486 -0.197 0.00 0.00 +0.346 C ATOM 14 O LIG 1 -3.319 1.202 -1.334 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 -3.398 2.542 0.546 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.364 3.386 -0.089 0.00 0.00 +0.209 C ATOM 17 C LIG 1 -4.742 4.504 0.859 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 8 13 TORSDOF 3 ENDMDL MODEL 3833 REMARK Name = DCSD003961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.589 -0.810 3.256 0.00 0.00 +0.005 A ATOM 2 C LIG 1 -0.194 -0.063 2.147 0.00 0.00 +0.053 A ATOM 3 BR LIG 1 0.502 1.676 2.461 0.00 0.00 -0.048 Br ATOM 4 C LIG 1 -0.313 -0.594 0.855 0.00 0.00 +0.130 A ATOM 5 C LIG 1 -0.829 -1.878 0.654 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -1.219 -2.615 1.762 0.00 0.00 +0.051 A ATOM 7 N LIG 1 -1.762 -3.915 1.827 0.00 0.00 -0.259 N ATOM 8 C LIG 1 -2.009 -4.245 3.247 0.00 0.00 +0.103 C ATOM 9 C LIG 1 -1.576 -3.041 4.089 0.00 0.00 +0.050 C ATOM 10 C LIG 1 -2.022 -4.744 0.745 0.00 0.00 +0.230 C ATOM 11 O LIG 1 -1.817 -4.471 -0.439 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -2.606 -6.090 1.102 0.00 0.00 +0.095 C ATOM 13 C LIG 1 -1.099 -2.082 3.047 0.00 0.00 -0.006 A ENDROOT BRANCH 4 14 ATOM 14 S LIG 1 0.171 0.310 -0.570 0.00 0.00 +0.081 S ATOM 15 CL LIG 1 2.208 0.340 -0.389 0.00 0.00 +0.060 Cl ATOM 16 O LIG 1 -0.094 -0.471 -1.760 0.00 0.00 -0.153 OA ATOM 17 O LIG 1 -0.272 1.681 -0.425 0.00 0.00 -0.153 OA ENDBRANCH 4 14 TORSDOF 1 ENDMDL MODEL 3834 REMARK Name = DCSD003962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.045 -6.810 -2.383 0.00 0.00 +0.015 A ATOM 2 C LIG 1 -0.184 -6.222 -1.148 0.00 0.00 +0.050 A ATOM 3 N LIG 1 -0.249 -4.856 -0.805 0.00 0.00 -0.259 N ATOM 4 C LIG 1 -0.519 -4.752 0.644 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -0.621 -6.175 1.204 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -0.088 -3.789 -1.679 0.00 0.00 +0.229 C ATOM 7 O LIG 1 0.136 -3.873 -2.887 0.00 0.00 -0.275 OA ATOM 8 C LIG 1 -0.394 -7.010 -0.014 0.00 0.00 -0.006 A ATOM 9 C LIG 1 -0.379 -8.394 -0.085 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -0.149 -8.993 -1.323 0.00 0.00 +0.034 A ATOM 11 BR LIG 1 -0.121 -10.879 -1.464 0.00 0.00 -0.049 Br ATOM 12 C LIG 1 0.061 -8.206 -2.463 0.00 0.00 +0.008 A ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 -0.208 -2.424 -1.043 0.00 0.00 +0.077 C ATOM 14 C LIG 1 -1.603 -1.993 -0.543 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -1.232 -0.561 -0.981 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -0.253 -1.204 -1.986 0.00 0.00 +0.009 C ENDBRANCH 6 13 TORSDOF 1 ENDMDL MODEL 3835 REMARK Name = DCSD003963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.380 -8.394 -0.085 0.00 0.00 +0.005 A ATOM 2 C LIG 1 -0.149 -8.993 -1.323 0.00 0.00 +0.053 A ATOM 3 BR LIG 1 -0.136 -10.892 -1.391 0.00 0.00 -0.048 Br ATOM 4 C LIG 1 0.061 -8.206 -2.463 0.00 0.00 +0.130 A ATOM 5 C LIG 1 0.045 -6.810 -2.383 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.185 -6.222 -1.148 0.00 0.00 +0.051 A ATOM 7 N LIG 1 -0.250 -4.856 -0.805 0.00 0.00 -0.259 N ATOM 8 C LIG 1 -0.520 -4.752 0.644 0.00 0.00 +0.103 C ATOM 9 C LIG 1 -0.622 -6.175 1.204 0.00 0.00 +0.050 C ATOM 10 C LIG 1 -0.088 -3.789 -1.679 0.00 0.00 +0.229 C ATOM 11 O LIG 1 0.137 -3.873 -2.887 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -0.395 -7.010 -0.014 0.00 0.00 -0.006 A ENDROOT BRANCH 4 13 ATOM 13 S LIG 1 0.355 -8.917 -4.041 0.00 0.00 +0.081 S ATOM 14 CL LIG 1 -1.470 -9.718 -4.499 0.00 0.00 +0.060 Cl ATOM 15 O LIG 1 0.567 -7.870 -5.019 0.00 0.00 -0.153 OA ATOM 16 O LIG 1 1.264 -10.034 -3.888 0.00 0.00 -0.153 OA ENDBRANCH 4 13 BRANCH 10 17 ATOM 17 C LIG 1 -0.208 -2.424 -1.043 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -1.603 -1.993 -0.543 0.00 0.00 +0.009 C ATOM 19 C LIG 1 -1.232 -0.561 -0.982 0.00 0.00 +0.001 C ATOM 20 C LIG 1 -0.253 -1.204 -1.986 0.00 0.00 +0.009 C ENDBRANCH 10 17 TORSDOF 2 ENDMDL MODEL 3836 REMARK Name = DCSD003964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.938 2.280 0.135 0.00 0.00 +0.006 A ATOM 2 C LIG 1 0.074 2.120 1.096 0.00 0.00 +0.038 A ATOM 3 C LIG 1 0.722 0.891 1.251 0.00 0.00 +0.151 A ATOM 4 C LIG 1 0.331 -0.160 0.441 0.00 0.00 +0.090 A ATOM 5 C LIG 1 0.868 -1.535 0.348 0.00 0.00 +0.240 C ATOM 6 C LIG 1 -0.234 -2.174 -0.501 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -0.928 -1.129 -1.231 0.00 0.00 -0.471 OA ATOM 8 C LIG 1 -0.674 0.005 -0.502 0.00 0.00 +0.141 A ATOM 9 C LIG 1 -1.319 1.213 -0.681 0.00 0.00 +0.037 A ENDROOT BRANCH 3 10 ATOM 10 O LIG 1 1.712 0.744 2.167 0.00 0.00 -0.424 OA BRANCH 10 11 ATOM 11 C LIG 1 2.999 1.028 1.678 0.00 0.00 +0.322 C ATOM 12 O LIG 1 3.266 1.378 0.536 0.00 0.00 -0.250 OA ATOM 13 C LIG 1 4.018 0.837 2.762 0.00 0.00 +0.122 C ENDBRANCH 10 11 ENDBRANCH 3 10 BRANCH 5 14 ATOM 14 O LIG 1 2.098 -1.511 -0.356 0.00 0.00 -0.444 OA BRANCH 14 15 ATOM 15 C LIG 1 2.951 -2.553 -0.108 0.00 0.00 +0.318 C ATOM 16 O LIG 1 2.743 -3.485 0.658 0.00 0.00 -0.250 OA ATOM 17 C LIG 1 4.203 -2.397 -0.918 0.00 0.00 +0.121 C ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 3837 REMARK Name = DCSD003965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.141 -3.210 -3.282 0.00 0.00 +0.267 C ATOM 2 O LIG 1 -1.000 -3.774 -2.200 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -0.744 -1.896 -3.540 0.00 0.00 -0.202 N ATOM 4 H LIG 1 -0.844 -1.530 -4.491 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -1.603 -5.340 -4.493 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -1.748 -3.955 -4.415 0.00 0.00 +0.083 A ATOM 7 C LIG 1 -2.461 -3.272 -5.401 0.00 0.00 +0.151 A ATOM 8 F LIG 1 -2.608 -1.941 -5.335 0.00 0.00 -0.204 F ATOM 9 C LIG 1 -3.030 -3.974 -6.463 0.00 0.00 +0.105 A ATOM 10 C LIG 1 -2.885 -5.359 -6.540 0.00 0.00 +0.292 A ATOM 11 C LIG 1 -2.172 -6.042 -5.555 0.00 0.00 +0.076 A BRANCH 10 12 ATOM 12 N LIG 1 -3.463 -6.074 -7.623 0.00 0.00 +0.081 N ATOM 13 O LIG 1 -4.101 -5.440 -8.498 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -3.321 -7.319 -7.675 0.00 0.00 -0.576 OA ENDBRANCH 10 12 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 -0.126 -1.064 -2.563 0.00 0.00 +0.116 C BRANCH 15 16 ATOM 16 C LIG 1 -1.193 -0.289 -1.793 0.00 0.00 +0.025 C ATOM 17 C LIG 1 -2.053 0.552 -2.749 0.00 0.00 +0.023 C ATOM 18 C LIG 1 -3.078 1.384 -1.982 0.00 0.00 +0.097 C ATOM 19 N LIG 1 -2.430 2.189 -0.948 0.00 0.00 -0.246 N ATOM 20 C LIG 1 -1.604 1.441 0.005 0.00 0.00 +0.097 C ATOM 21 C LIG 1 -2.651 3.568 -0.880 0.00 0.00 +0.405 C ATOM 22 O LIG 1 -3.343 4.199 -1.677 0.00 0.00 -0.226 OA ATOM 23 C LIG 1 -0.552 0.610 -0.725 0.00 0.00 +0.023 C BRANCH 21 24 ATOM 24 O LIG 1 -2.012 4.154 0.180 0.00 0.00 -0.442 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.189 5.568 0.321 0.00 0.00 +0.138 C ATOM 26 C LIG 1 -1.647 6.254 -0.932 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -1.406 6.009 1.556 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -3.679 5.856 0.498 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 15 16 ENDBRANCH 3 15 TORSDOF 6 ENDMDL MODEL 3838 REMARK Name = DCSD003966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.126 -1.064 -2.563 0.00 0.00 +0.116 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.193 -0.289 -1.793 0.00 0.00 +0.025 C ATOM 3 C LIG 1 -2.053 0.552 -2.749 0.00 0.00 +0.023 C ATOM 4 C LIG 1 -3.078 1.384 -1.982 0.00 0.00 +0.097 C ATOM 5 N LIG 1 -2.430 2.189 -0.948 0.00 0.00 -0.246 N ATOM 6 C LIG 1 -1.604 1.441 0.005 0.00 0.00 +0.097 C ATOM 7 C LIG 1 -2.651 3.568 -0.880 0.00 0.00 +0.405 C ATOM 8 O LIG 1 -3.343 4.199 -1.677 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 -0.552 0.610 -0.725 0.00 0.00 +0.023 C BRANCH 7 10 ATOM 10 O LIG 1 -2.012 4.154 0.180 0.00 0.00 -0.442 OA BRANCH 10 11 ATOM 11 C LIG 1 -2.189 5.568 0.321 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -1.647 6.254 -0.932 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -1.406 6.009 1.556 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -3.679 5.856 0.498 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 1 2 BRANCH 1 17 ATOM 15 C LIG 1 0.270 -3.189 -1.346 0.00 0.00 +0.266 C ATOM 16 O LIG 1 -0.711 -3.770 -1.804 0.00 0.00 -0.268 OA ATOM 17 N LIG 1 0.623 -1.876 -1.664 0.00 0.00 -0.202 N ATOM 18 H LIG 1 1.424 -1.453 -1.184 0.00 0.00 +0.000 HD BRANCH 15 20 ATOM 19 C LIG 1 2.481 -4.083 -0.705 0.00 0.00 +0.008 A ATOM 20 C LIG 1 1.140 -3.895 -0.371 0.00 0.00 +0.066 A ATOM 21 C LIG 1 0.653 -4.364 0.849 0.00 0.00 +0.064 A ATOM 22 CL LIG 1 -1.000 -4.152 1.300 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 1.507 -5.021 1.735 0.00 0.00 +0.041 A ATOM 24 C LIG 1 2.849 -5.209 1.401 0.00 0.00 +0.141 A ATOM 25 F LIG 1 3.669 -5.841 2.250 0.00 0.00 -0.204 F ATOM 26 C LIG 1 3.336 -4.740 0.181 0.00 0.00 +0.030 A ENDBRANCH 15 20 ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 3839 REMARK Name = DCSD003967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.112 -2.095 -0.503 0.00 0.00 +0.267 C ATOM 2 O LIG 1 -0.066 -2.297 -0.787 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.576 -1.839 0.789 0.00 0.00 -0.202 N ATOM 4 H LIG 1 2.585 -1.745 0.940 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 1.934 -2.959 -2.693 0.00 0.00 +0.013 A ATOM 6 C LIG 1 2.136 -2.144 -1.579 0.00 0.00 +0.083 A ATOM 7 C LIG 1 3.298 -1.379 -1.476 0.00 0.00 +0.151 A ATOM 8 F LIG 1 3.501 -0.591 -0.410 0.00 0.00 -0.204 F ATOM 9 C LIG 1 4.257 -1.427 -2.487 0.00 0.00 +0.105 A ATOM 10 C LIG 1 4.055 -2.241 -3.602 0.00 0.00 +0.292 A ATOM 11 C LIG 1 2.894 -3.007 -3.704 0.00 0.00 +0.076 A BRANCH 10 12 ATOM 12 N LIG 1 5.032 -2.291 -4.630 0.00 0.00 +0.081 N ATOM 13 O LIG 1 6.070 -1.595 -4.518 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 4.832 -3.031 -5.624 0.00 0.00 -0.576 OA ENDBRANCH 10 12 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 0.720 -1.784 1.927 0.00 0.00 +0.116 C BRANCH 15 16 ATOM 16 C LIG 1 0.218 -0.357 2.129 0.00 0.00 +0.025 C ATOM 17 C LIG 1 1.389 0.620 2.297 0.00 0.00 +0.021 C ATOM 18 C LIG 1 0.890 2.031 2.611 0.00 0.00 +0.089 C ATOM 19 N LIG 1 0.029 2.053 3.795 0.00 0.00 -0.218 NA ATOM 20 H LIG 1 -0.292 3.007 3.959 0.00 0.00 +0.000 HD ATOM 21 C LIG 1 -1.131 1.177 3.615 0.00 0.00 +0.089 C ATOM 22 C LIG 1 -0.715 -0.268 3.343 0.00 0.00 +0.021 C ENDBRANCH 15 16 ENDBRANCH 3 15 TORSDOF 4 ENDMDL MODEL 3840 REMARK Name = DCSD003968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.394 2.423 0.698 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.648 1.279 1.353 0.00 0.00 +0.002 A ATOM 3 C LIG 1 0.396 0.044 0.685 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -0.130 -0.010 -0.689 0.00 0.00 +0.082 A ATOM 5 N LIG 1 -0.330 -1.187 -1.205 0.00 0.00 -0.239 NA ATOM 6 C LIG 1 0.100 -2.108 -0.127 0.00 0.00 +0.157 C ATOM 7 C LIG 1 -0.386 1.294 -1.344 0.00 0.00 +0.019 A ATOM 8 C LIG 1 0.522 -1.239 1.010 0.00 0.00 +0.027 C ATOM 9 C LIG 1 -0.127 2.420 -0.659 0.00 0.00 +0.002 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.088 -2.915 0.277 0.00 0.00 +0.359 C ATOM 11 O LIG 1 -1.573 -2.905 1.400 0.00 0.00 -0.243 OA BRANCH 10 12 ATOM 12 O LIG 1 -1.527 -3.645 -0.788 0.00 0.00 -0.444 OA BRANCH 12 13 ATOM 13 C LIG 1 -2.668 -4.471 -0.539 0.00 0.00 +0.209 C ATOM 14 C LIG 1 -3.029 -5.210 -1.809 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 6 10 TORSDOF 3 ENDMDL MODEL 3841 REMARK Name = DCSD003969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.748 1.958 -0.459 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.869 2.732 -0.772 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -3.148 2.133 -0.872 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -3.252 0.756 -0.650 0.00 0.00 +0.030 A ATOM 5 S LIG 1 -4.881 0.215 -0.817 0.00 0.00 -0.086 S ATOM 6 C LIG 1 -5.444 1.783 -1.178 0.00 0.00 +0.039 A ATOM 7 C LIG 1 -2.125 -0.026 -0.335 0.00 0.00 +0.006 A ATOM 8 C LIG 1 -4.427 2.709 -1.176 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -0.877 0.594 -0.243 0.00 0.00 +0.001 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -4.673 4.101 -1.457 0.00 0.00 +0.235 C ATOM 11 O LIG 1 -5.796 4.561 -1.717 0.00 0.00 -0.283 OA ENDBRANCH 8 10 TORSDOF 1 ENDMDL MODEL 3842 REMARK Name = DCSD003970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.126 -1.064 -2.563 0.00 0.00 +0.115 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.193 -0.289 -1.793 0.00 0.00 +0.025 C ATOM 3 C LIG 1 -2.053 0.552 -2.749 0.00 0.00 +0.023 C ATOM 4 C LIG 1 -3.078 1.384 -1.982 0.00 0.00 +0.097 C ATOM 5 N LIG 1 -2.430 2.189 -0.948 0.00 0.00 -0.246 N ATOM 6 C LIG 1 -1.604 1.441 0.005 0.00 0.00 +0.097 C ATOM 7 C LIG 1 -2.651 3.568 -0.880 0.00 0.00 +0.405 C ATOM 8 O LIG 1 -3.343 4.199 -1.677 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 -0.552 0.610 -0.725 0.00 0.00 +0.023 C BRANCH 7 10 ATOM 10 O LIG 1 -2.012 4.154 0.180 0.00 0.00 -0.442 OA BRANCH 10 11 ATOM 11 C LIG 1 -2.189 5.568 0.321 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -1.647 6.254 -0.932 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -1.406 6.009 1.556 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -3.679 5.856 0.498 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 1 2 BRANCH 1 17 ATOM 15 C LIG 1 0.272 -3.191 -1.344 0.00 0.00 +0.246 C ATOM 16 O LIG 1 -0.708 -3.776 -1.799 0.00 0.00 -0.273 OA ATOM 17 N LIG 1 0.623 -1.876 -1.664 0.00 0.00 -0.205 N ATOM 18 H LIG 1 1.462 -1.476 -1.230 0.00 0.00 +0.000 HD BRANCH 15 19 ATOM 19 C LIG 1 1.246 -3.823 -0.368 0.00 0.00 +0.114 C BRANCH 19 22 ATOM 20 C LIG 1 0.324 -7.244 0.946 0.00 0.00 -0.000 A ATOM 21 C LIG 1 0.882 -6.223 0.176 0.00 0.00 -0.003 A ATOM 22 C LIG 1 0.621 -4.890 0.492 0.00 0.00 -0.007 A ATOM 23 C LIG 1 -0.197 -4.577 1.577 0.00 0.00 +0.031 A ATOM 24 BR LIG 1 -0.583 -2.780 2.043 0.00 0.00 -0.049 Br ATOM 25 C LIG 1 -0.755 -5.598 2.347 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -0.495 -6.931 2.031 0.00 0.00 +0.001 A ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 17 TORSDOF 6 ENDMDL MODEL 3843 REMARK Name = DCSD003971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.270 -3.189 -1.346 0.00 0.00 +0.265 C ATOM 2 O LIG 1 -0.711 -3.770 -1.804 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 0.623 -1.876 -1.664 0.00 0.00 -0.202 N ATOM 4 H LIG 1 1.424 -1.453 -1.184 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 0.617 -4.918 0.419 0.00 0.00 +0.006 A ATOM 6 C LIG 1 1.140 -3.895 -0.371 0.00 0.00 +0.055 A ATOM 7 C LIG 1 2.482 -3.534 -0.245 0.00 0.00 +0.006 A ATOM 8 C LIG 1 3.299 -4.196 0.671 0.00 0.00 +0.017 A ATOM 9 C LIG 1 2.776 -5.219 1.461 0.00 0.00 +0.073 A ATOM 10 C LIG 1 1.434 -5.581 1.335 0.00 0.00 +0.017 A BRANCH 9 11 ATOM 11 N LIG 1 3.592 -5.883 2.377 0.00 0.00 -0.179 N ATOM 12 H LIG 1 3.149 -6.625 2.929 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 4.951 -5.662 2.643 0.00 0.00 +0.246 C ATOM 14 O LIG 1 5.689 -4.835 2.118 0.00 0.00 -0.273 OA ATOM 15 C LIG 1 5.470 -6.593 3.710 0.00 0.00 +0.097 C ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 16 ATOM 16 C LIG 1 -0.126 -1.064 -2.563 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 -1.193 -0.289 -1.793 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -2.053 0.552 -2.749 0.00 0.00 +0.023 C ATOM 19 C LIG 1 -3.078 1.384 -1.982 0.00 0.00 +0.097 C ATOM 20 N LIG 1 -2.430 2.189 -0.948 0.00 0.00 -0.246 N ATOM 21 C LIG 1 -1.604 1.441 0.005 0.00 0.00 +0.097 C ATOM 22 C LIG 1 -2.651 3.568 -0.880 0.00 0.00 +0.405 C ATOM 23 O LIG 1 -3.343 4.199 -1.677 0.00 0.00 -0.226 OA ATOM 24 C LIG 1 -0.552 0.610 -0.725 0.00 0.00 +0.023 C BRANCH 22 25 ATOM 25 O LIG 1 -2.012 4.154 0.180 0.00 0.00 -0.442 OA BRANCH 25 26 ATOM 26 C LIG 1 -2.189 5.568 0.321 0.00 0.00 +0.138 C ATOM 27 C LIG 1 -1.647 6.254 -0.932 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -1.406 6.009 1.556 0.00 0.00 +0.044 C ATOM 29 C LIG 1 -3.679 5.856 0.498 0.00 0.00 +0.044 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 6 ENDMDL MODEL 3844 REMARK Name = DCSD003972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.957 -1.640 0.863 0.00 0.00 +0.266 C ATOM 2 O LIG 1 3.565 -1.402 1.903 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.576 -1.839 0.789 0.00 0.00 -0.202 N ATOM 4 H LIG 1 1.147 -1.969 -0.132 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 4.364 -3.001 -2.347 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.675 -2.897 -1.139 0.00 0.00 +0.005 A ATOM 7 C LIG 1 3.706 -1.704 -0.418 0.00 0.00 +0.066 A ATOM 8 C LIG 1 4.428 -0.614 -0.906 0.00 0.00 +0.062 A ATOM 9 CL LIG 1 4.493 0.882 -0.044 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 5.117 -0.717 -2.114 0.00 0.00 +0.011 A ATOM 11 C LIG 1 5.085 -1.911 -2.834 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 0.720 -1.784 1.927 0.00 0.00 +0.116 C BRANCH 12 13 ATOM 13 C LIG 1 0.218 -0.357 2.129 0.00 0.00 +0.025 C ATOM 14 C LIG 1 -0.662 -0.255 3.381 0.00 0.00 +0.021 C ATOM 15 C LIG 1 -1.257 1.146 3.526 0.00 0.00 +0.089 C ATOM 16 N LIG 1 -2.010 1.544 2.335 0.00 0.00 -0.218 NA ATOM 17 H LIG 1 -2.375 2.486 2.467 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 -1.157 1.519 1.144 0.00 0.00 +0.089 C ATOM 19 C LIG 1 -0.559 0.133 0.902 0.00 0.00 +0.021 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 3845 REMARK Name = DCSD003973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.471 3.478 -1.347 0.00 0.00 +0.265 C ATOM 2 O LIG 1 2.422 4.510 -0.682 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.457 2.518 -1.381 0.00 0.00 -0.202 N ATOM 4 H LIG 1 1.557 1.719 -2.014 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 5.829 2.728 -3.883 0.00 0.00 +0.030 A ATOM 6 C LIG 1 4.543 2.828 -4.413 0.00 0.00 +0.140 A ATOM 7 F LIG 1 4.349 2.688 -5.732 0.00 0.00 -0.204 F ATOM 8 C LIG 1 3.458 3.074 -3.571 0.00 0.00 +0.035 A ATOM 9 C LIG 1 3.660 3.219 -2.199 0.00 0.00 +0.064 A ATOM 10 C LIG 1 4.946 3.118 -1.668 0.00 0.00 +0.039 A ATOM 11 BR LIG 1 5.275 3.308 0.191 0.00 0.00 -0.049 Br ATOM 12 C LIG 1 6.031 2.873 -2.510 0.00 0.00 +0.009 A ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 C LIG 1 0.247 2.637 -0.638 0.00 0.00 +0.116 C BRANCH 13 14 ATOM 14 C LIG 1 0.417 1.997 0.736 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.846 2.171 1.586 0.00 0.00 +0.019 C ATOM 16 C LIG 1 -0.719 1.446 2.927 0.00 0.00 +0.072 C ATOM 17 N LIG 1 -0.421 0.021 2.733 0.00 0.00 -0.272 NA ATOM 18 C LIG 1 -0.354 -0.669 4.021 0.00 0.00 +0.090 C ATOM 19 C LIG 1 0.831 -0.163 1.986 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.757 0.508 0.612 0.00 0.00 +0.019 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 3846 REMARK Name = DCSD003974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.126 -1.064 -2.563 0.00 0.00 +0.116 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.193 -0.289 -1.793 0.00 0.00 +0.025 C ATOM 3 C LIG 1 -2.053 0.552 -2.749 0.00 0.00 +0.023 C ATOM 4 C LIG 1 -3.078 1.384 -1.982 0.00 0.00 +0.097 C ATOM 5 N LIG 1 -2.430 2.189 -0.948 0.00 0.00 -0.246 N ATOM 6 C LIG 1 -1.604 1.441 0.005 0.00 0.00 +0.097 C ATOM 7 C LIG 1 -2.651 3.568 -0.880 0.00 0.00 +0.405 C ATOM 8 O LIG 1 -3.343 4.199 -1.677 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 -0.552 0.610 -0.725 0.00 0.00 +0.023 C BRANCH 7 10 ATOM 10 O LIG 1 -2.012 4.154 0.180 0.00 0.00 -0.442 OA BRANCH 10 11 ATOM 11 C LIG 1 -2.189 5.568 0.321 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -1.647 6.254 -0.932 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -1.406 6.009 1.556 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -3.679 5.856 0.498 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 1 2 BRANCH 1 17 ATOM 15 C LIG 1 -1.141 -3.210 -3.282 0.00 0.00 +0.267 C ATOM 16 O LIG 1 -1.000 -3.774 -2.200 0.00 0.00 -0.268 OA ATOM 17 N LIG 1 -0.744 -1.896 -3.540 0.00 0.00 -0.202 N ATOM 18 H LIG 1 -0.844 -1.530 -4.491 0.00 0.00 +0.000 HD BRANCH 15 20 ATOM 19 C LIG 1 -1.603 -5.340 -4.493 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -1.748 -3.955 -4.415 0.00 0.00 +0.083 A ATOM 21 C LIG 1 -2.461 -3.272 -5.401 0.00 0.00 +0.147 A ATOM 22 F LIG 1 -2.606 -1.941 -5.336 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.029 -3.974 -6.464 0.00 0.00 +0.059 A ATOM 24 C LIG 1 -2.885 -5.359 -6.541 0.00 0.00 +0.142 A ATOM 25 F LIG 1 -3.430 -6.034 -7.562 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -2.172 -6.042 -5.556 0.00 0.00 +0.030 A ENDBRANCH 15 20 ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 3847 REMARK Name = DCSD003975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.957 -1.640 0.863 0.00 0.00 +0.265 C ATOM 2 O LIG 1 3.565 -1.402 1.903 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.576 -1.839 0.789 0.00 0.00 -0.202 N ATOM 4 H LIG 1 1.147 -1.969 -0.132 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 5.083 -1.923 -2.835 0.00 0.00 +0.030 A ATOM 6 C LIG 1 4.360 -3.010 -2.343 0.00 0.00 +0.140 A ATOM 7 F LIG 1 4.327 -4.159 -3.031 0.00 0.00 -0.204 F ATOM 8 C LIG 1 3.672 -2.900 -1.135 0.00 0.00 +0.035 A ATOM 9 C LIG 1 3.706 -1.704 -0.418 0.00 0.00 +0.064 A ATOM 10 C LIG 1 4.429 -0.617 -0.910 0.00 0.00 +0.039 A ATOM 11 BR LIG 1 4.509 1.032 0.025 0.00 0.00 -0.049 Br ATOM 12 C LIG 1 5.117 -0.726 -2.119 0.00 0.00 +0.009 A ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 C LIG 1 0.720 -1.784 1.927 0.00 0.00 +0.116 C BRANCH 13 14 ATOM 14 C LIG 1 0.218 -0.357 2.129 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.662 -0.255 3.381 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -1.257 1.146 3.526 0.00 0.00 +0.089 C ATOM 17 N LIG 1 -2.010 1.544 2.335 0.00 0.00 -0.218 NA ATOM 18 H LIG 1 -2.375 2.486 2.467 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -1.157 1.519 1.144 0.00 0.00 +0.089 C ATOM 20 C LIG 1 -0.559 0.133 0.902 0.00 0.00 +0.021 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 3848 REMARK Name = DCSD003976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.471 3.478 -1.347 0.00 0.00 +0.267 C ATOM 2 O LIG 1 2.422 4.510 -0.682 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.457 2.518 -1.381 0.00 0.00 -0.202 N ATOM 4 H LIG 1 1.557 1.719 -2.014 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 4.383 4.289 -2.726 0.00 0.00 +0.009 A ATOM 6 C LIG 1 3.660 3.219 -2.199 0.00 0.00 +0.083 A ATOM 7 C LIG 1 4.053 1.909 -2.472 0.00 0.00 +0.147 A ATOM 8 F LIG 1 3.366 0.873 -1.970 0.00 0.00 -0.204 F ATOM 9 C LIG 1 5.170 1.669 -3.272 0.00 0.00 +0.059 A ATOM 10 C LIG 1 5.893 2.738 -3.800 0.00 0.00 +0.142 A ATOM 11 F LIG 1 6.966 2.507 -4.568 0.00 0.00 -0.204 F ATOM 12 C LIG 1 5.500 4.048 -3.527 0.00 0.00 +0.030 A ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 0.247 2.637 -0.638 0.00 0.00 +0.116 C BRANCH 13 14 ATOM 14 C LIG 1 0.417 1.997 0.736 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.846 2.171 1.586 0.00 0.00 +0.019 C ATOM 16 C LIG 1 -0.719 1.446 2.927 0.00 0.00 +0.072 C ATOM 17 N LIG 1 -0.421 0.021 2.733 0.00 0.00 -0.272 NA ATOM 18 C LIG 1 -0.354 -0.669 4.021 0.00 0.00 +0.090 C ATOM 19 C LIG 1 0.831 -0.163 1.986 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.757 0.508 0.612 0.00 0.00 +0.019 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 3849 REMARK Name = DCSD003977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.270 -3.189 -1.346 0.00 0.00 +0.265 C ATOM 2 O LIG 1 -0.711 -3.770 -1.804 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 0.623 -1.876 -1.664 0.00 0.00 -0.202 N ATOM 4 H LIG 1 1.424 -1.453 -1.184 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 0.617 -4.918 0.420 0.00 0.00 +0.008 A ATOM 6 C LIG 1 1.140 -3.895 -0.371 0.00 0.00 +0.055 A ATOM 7 C LIG 1 2.482 -3.534 -0.245 0.00 0.00 +0.008 A ATOM 8 C LIG 1 3.299 -4.196 0.671 0.00 0.00 +0.037 A ATOM 9 C LIG 1 2.776 -5.219 1.461 0.00 0.00 +0.138 A ATOM 10 C LIG 1 1.434 -5.580 1.335 0.00 0.00 +0.037 A BRANCH 9 11 ATOM 11 O LIG 1 3.574 -5.865 2.355 0.00 0.00 -0.479 OA BRANCH 11 12 ATOM 12 C LIG 1 3.194 -5.802 3.728 0.00 0.00 +0.166 C ATOM 13 C LIG 1 4.296 -5.116 4.522 0.00 0.00 +0.047 C ATOM 14 C LIG 1 2.921 -7.209 4.237 0.00 0.00 +0.047 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 -0.126 -1.064 -2.563 0.00 0.00 +0.116 C BRANCH 15 16 ATOM 16 C LIG 1 -1.193 -0.289 -1.793 0.00 0.00 +0.025 C ATOM 17 C LIG 1 -2.053 0.552 -2.749 0.00 0.00 +0.023 C ATOM 18 C LIG 1 -3.078 1.384 -1.982 0.00 0.00 +0.097 C ATOM 19 N LIG 1 -2.430 2.189 -0.948 0.00 0.00 -0.246 N ATOM 20 C LIG 1 -1.604 1.441 0.005 0.00 0.00 +0.097 C ATOM 21 C LIG 1 -2.651 3.568 -0.880 0.00 0.00 +0.405 C ATOM 22 O LIG 1 -3.343 4.199 -1.677 0.00 0.00 -0.226 OA ATOM 23 C LIG 1 -0.552 0.610 -0.725 0.00 0.00 +0.023 C BRANCH 21 24 ATOM 24 O LIG 1 -2.012 4.154 0.180 0.00 0.00 -0.442 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.189 5.568 0.321 0.00 0.00 +0.138 C ATOM 26 C LIG 1 -1.647 6.254 -0.932 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -1.406 6.009 1.556 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -3.679 5.856 0.498 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 15 16 ENDBRANCH 3 15 TORSDOF 7 ENDMDL MODEL 3850 REMARK Name = DCSD003978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.957 -1.640 0.863 0.00 0.00 +0.265 C ATOM 2 O LIG 1 3.565 -1.402 1.903 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.576 -1.839 0.789 0.00 0.00 -0.202 N ATOM 4 H LIG 1 1.147 -1.969 -0.132 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 4.903 -1.001 -0.562 0.00 0.00 +0.006 A ATOM 6 C LIG 1 3.706 -1.704 -0.418 0.00 0.00 +0.055 A ATOM 7 C LIG 1 3.214 -2.466 -1.478 0.00 0.00 +0.006 A ATOM 8 C LIG 1 3.917 -2.525 -2.680 0.00 0.00 +0.018 A ATOM 9 C LIG 1 5.114 -1.822 -2.824 0.00 0.00 +0.089 A ATOM 10 C LIG 1 5.606 -1.060 -1.765 0.00 0.00 +0.018 A BRANCH 9 11 ATOM 11 N LIG 1 5.825 -1.882 -4.040 0.00 0.00 -0.128 N ATOM 12 H LIG 1 5.438 -2.393 -4.807 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 6.656 -1.336 -4.147 0.00 0.00 +0.000 HD ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 14 ATOM 14 C LIG 1 0.720 -1.784 1.927 0.00 0.00 +0.116 C BRANCH 14 15 ATOM 15 C LIG 1 0.218 -0.357 2.129 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -0.662 -0.255 3.381 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -1.257 1.146 3.526 0.00 0.00 +0.089 C ATOM 18 N LIG 1 -2.010 1.544 2.335 0.00 0.00 -0.218 NA ATOM 19 H LIG 1 -2.375 2.486 2.467 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -1.157 1.519 1.144 0.00 0.00 +0.089 C ATOM 21 C LIG 1 -0.559 0.133 0.902 0.00 0.00 +0.021 C ENDBRANCH 14 15 ENDBRANCH 3 14 TORSDOF 4 ENDMDL MODEL 3851 REMARK Name = DCSD003979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.270 -3.189 -1.346 0.00 0.00 +0.271 C ATOM 2 O LIG 1 -0.711 -3.770 -1.804 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 0.623 -1.876 -1.664 0.00 0.00 -0.202 N ATOM 4 H LIG 1 1.424 -1.453 -1.184 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 2.488 -4.067 -0.686 0.00 0.00 +0.011 A ATOM 6 C LIG 1 1.140 -3.895 -0.371 0.00 0.00 +0.124 A ATOM 7 C LIG 1 0.639 -4.381 0.837 0.00 0.00 +0.295 A ATOM 8 C LIG 1 1.486 -5.039 1.729 0.00 0.00 +0.082 A ATOM 9 C LIG 1 2.834 -5.211 1.413 0.00 0.00 +0.041 A ATOM 10 BR LIG 1 3.982 -6.103 2.620 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 3.335 -4.725 0.205 0.00 0.00 +0.007 A BRANCH 7 12 ATOM 12 N LIG 1 -0.731 -4.217 1.182 0.00 0.00 +0.081 N ATOM 13 O LIG 1 -1.550 -5.104 0.846 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -1.078 -3.190 1.812 0.00 0.00 -0.576 OA ENDBRANCH 7 12 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 -0.126 -1.064 -2.563 0.00 0.00 +0.116 C BRANCH 15 16 ATOM 16 C LIG 1 -1.193 -0.289 -1.793 0.00 0.00 +0.025 C ATOM 17 C LIG 1 -2.053 0.552 -2.749 0.00 0.00 +0.023 C ATOM 18 C LIG 1 -3.078 1.384 -1.982 0.00 0.00 +0.097 C ATOM 19 N LIG 1 -2.430 2.189 -0.948 0.00 0.00 -0.246 N ATOM 20 C LIG 1 -1.604 1.441 0.005 0.00 0.00 +0.097 C ATOM 21 C LIG 1 -2.651 3.568 -0.880 0.00 0.00 +0.405 C ATOM 22 O LIG 1 -3.343 4.199 -1.677 0.00 0.00 -0.226 OA ATOM 23 C LIG 1 -0.552 0.610 -0.725 0.00 0.00 +0.023 C BRANCH 21 24 ATOM 24 O LIG 1 -2.012 4.154 0.180 0.00 0.00 -0.442 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.189 5.568 0.321 0.00 0.00 +0.138 C ATOM 26 C LIG 1 -1.647 6.254 -0.932 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -1.406 6.009 1.556 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -3.679 5.856 0.498 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 15 16 ENDBRANCH 3 15 TORSDOF 6 ENDMDL MODEL 3852 REMARK Name = DCSD003981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.324 -1.265 2.167 0.00 0.00 -0.001 A ATOM 2 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.908 -1.314 2.157 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.925 -2.325 3.118 0.00 0.00 +0.113 A ATOM 5 C LIG 1 -2.141 -2.805 3.604 0.00 0.00 +0.145 A ATOM 6 C LIG 1 -3.340 -2.275 3.128 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 8 C LIG 1 -0.670 0.754 0.183 0.00 0.00 +0.004 C ATOM 9 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 2 7 BRANCH 4 11 ATOM 11 C LIG 1 0.351 -2.874 3.610 0.00 0.00 +0.391 C ATOM 12 O LIG 1 0.322 -3.806 4.496 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 1.451 -2.402 3.135 0.00 0.00 -0.240 OA ENDBRANCH 4 11 BRANCH 5 14 ATOM 14 O LIG 1 -2.178 -3.792 4.543 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 -3.465 -4.222 4.981 0.00 0.00 +0.253 C ENDBRANCH 5 14 TORSDOF 3 ENDMDL MODEL 3853 REMARK Name = DCSD003982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.957 -1.640 0.863 0.00 0.00 +0.266 C ATOM 2 O LIG 1 3.565 -1.402 1.903 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.576 -1.839 0.789 0.00 0.00 -0.202 N ATOM 4 H LIG 1 1.147 -1.969 -0.132 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 3.674 -2.898 -1.139 0.00 0.00 +0.008 A ATOM 6 C LIG 1 3.706 -1.704 -0.418 0.00 0.00 +0.066 A ATOM 7 C LIG 1 4.428 -0.614 -0.906 0.00 0.00 +0.064 A ATOM 8 CL LIG 1 4.494 0.881 -0.044 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 5.117 -0.718 -2.114 0.00 0.00 +0.041 A ATOM 10 C LIG 1 5.085 -1.912 -2.835 0.00 0.00 +0.141 A ATOM 11 F LIG 1 5.748 -2.013 -3.994 0.00 0.00 -0.204 F ATOM 12 C LIG 1 4.363 -3.002 -2.347 0.00 0.00 +0.030 A ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 0.720 -1.784 1.927 0.00 0.00 +0.116 C BRANCH 13 14 ATOM 14 C LIG 1 0.218 -0.357 2.129 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.662 -0.255 3.381 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -1.257 1.146 3.526 0.00 0.00 +0.089 C ATOM 17 N LIG 1 -2.010 1.544 2.335 0.00 0.00 -0.218 NA ATOM 18 H LIG 1 -2.375 2.486 2.467 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -1.157 1.519 1.144 0.00 0.00 +0.089 C ATOM 20 C LIG 1 -0.559 0.133 0.902 0.00 0.00 +0.021 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 3854 REMARK Name = DCSD003983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.068 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.003 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.011 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 4.025 -2.219 -0.082 0.00 0.00 +0.100 C ATOM 8 N LIG 1 4.922 -2.697 -0.642 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 4 9 ATOM 9 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.140 C BRANCH 9 10 ATOM 10 C LIG 1 -0.089 1.601 2.964 0.00 0.00 +0.369 C ATOM 11 O LIG 1 -0.035 1.908 4.188 0.00 0.00 -0.245 OA ATOM 12 O LIG 1 0.074 2.327 1.942 0.00 0.00 -0.245 OA ENDBRANCH 9 10 ENDBRANCH 4 9 TORSDOF 3 ENDMDL MODEL 3855 REMARK Name = DCSD003984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.942 -0.931 0.003 0.00 0.00 +0.042 A ATOM 2 C LIG 1 2.874 -1.553 -0.802 0.00 0.00 +0.189 A ATOM 3 N LIG 1 2.688 -1.750 -2.124 0.00 0.00 -0.129 NA ATOM 4 N LIG 1 1.534 -1.321 -2.702 0.00 0.00 -0.135 NA ATOM 5 C LIG 1 0.604 -0.709 -1.938 0.00 0.00 +0.160 A ATOM 6 CL LIG 1 -0.810 -0.210 -2.766 0.00 0.00 -0.059 Cl ATOM 7 C LIG 1 0.767 -0.494 -0.585 0.00 0.00 +0.036 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.074 -1.999 -0.201 0.00 0.00 -0.108 N ATOM 9 H LIG 1 4.755 -2.453 -0.789 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 N LIG 1 4.208 -2.084 1.163 0.00 0.00 +0.006 NA ATOM 11 H LIG 1 4.228 -3.069 1.426 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 5.120 -1.708 1.417 0.00 0.00 +0.000 HD ENDBRANCH 8 10 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 3856 REMARK Name = DCSD003985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.068 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.010 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.004 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.342 0.103 2.644 0.00 0.00 +0.100 C ATOM 8 N LIG 1 -1.240 0.580 3.204 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 3 9 ATOM 9 C LIG 1 3.986 -2.288 2.772 0.00 0.00 +0.140 C BRANCH 9 10 ATOM 10 C LIG 1 5.062 -1.247 3.078 0.00 0.00 +0.369 C ATOM 11 O LIG 1 6.195 -1.478 2.567 0.00 0.00 -0.245 OA ATOM 12 O LIG 1 4.686 -0.279 3.798 0.00 0.00 -0.245 OA ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 3 ENDMDL MODEL 3857 REMARK Name = DCSD003986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.112 -2.095 -0.503 0.00 0.00 +0.267 C ATOM 2 O LIG 1 -0.066 -2.297 -0.787 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.576 -1.839 0.789 0.00 0.00 -0.202 N ATOM 4 H LIG 1 2.585 -1.745 0.940 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 1.934 -2.959 -2.693 0.00 0.00 +0.009 A ATOM 6 C LIG 1 2.136 -2.144 -1.579 0.00 0.00 +0.083 A ATOM 7 C LIG 1 3.298 -1.379 -1.476 0.00 0.00 +0.147 A ATOM 8 F LIG 1 3.502 -0.593 -0.409 0.00 0.00 -0.204 F ATOM 9 C LIG 1 4.258 -1.428 -2.487 0.00 0.00 +0.059 A ATOM 10 C LIG 1 4.055 -2.242 -3.601 0.00 0.00 +0.142 A ATOM 11 F LIG 1 4.977 -2.289 -4.572 0.00 0.00 -0.204 F ATOM 12 C LIG 1 2.894 -3.007 -3.704 0.00 0.00 +0.030 A ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 0.720 -1.784 1.927 0.00 0.00 +0.116 C BRANCH 13 14 ATOM 14 C LIG 1 0.218 -0.357 2.129 0.00 0.00 +0.025 C ATOM 15 C LIG 1 1.389 0.620 2.297 0.00 0.00 +0.021 C ATOM 16 C LIG 1 0.890 2.031 2.611 0.00 0.00 +0.089 C ATOM 17 N LIG 1 0.029 2.053 3.795 0.00 0.00 -0.218 NA ATOM 18 H LIG 1 -0.292 3.007 3.959 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -1.131 1.177 3.615 0.00 0.00 +0.089 C ATOM 20 C LIG 1 -0.715 -0.268 3.343 0.00 0.00 +0.021 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 3858 REMARK Name = DCSD003987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.958 -1.641 0.860 0.00 0.00 +0.246 C ATOM 2 O LIG 1 3.572 -1.402 1.897 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 1.576 -1.839 0.789 0.00 0.00 -0.205 N ATOM 4 H LIG 1 1.157 -2.032 -0.126 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 3.624 -1.759 -0.498 0.00 0.00 +0.114 C BRANCH 5 8 ATOM 6 C LIG 1 7.302 -0.905 -0.646 0.00 0.00 -0.000 A ATOM 7 C LIG 1 6.107 -1.618 -0.541 0.00 0.00 -0.003 A ATOM 8 C LIG 1 4.886 -0.948 -0.617 0.00 0.00 -0.007 A ATOM 9 C LIG 1 4.860 0.435 -0.798 0.00 0.00 +0.031 A ATOM 10 BR LIG 1 3.225 1.391 -0.905 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 6.054 1.148 -0.904 0.00 0.00 +0.006 A ATOM 12 C LIG 1 7.275 0.478 -0.827 0.00 0.00 +0.001 A ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 C LIG 1 0.720 -1.784 1.927 0.00 0.00 +0.115 C BRANCH 13 14 ATOM 14 C LIG 1 0.218 -0.357 2.129 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.662 -0.255 3.381 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -1.257 1.146 3.526 0.00 0.00 +0.089 C ATOM 17 N LIG 1 -2.010 1.544 2.335 0.00 0.00 -0.218 NA ATOM 18 H LIG 1 -2.375 2.486 2.467 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -1.157 1.519 1.144 0.00 0.00 +0.089 C ATOM 20 C LIG 1 -0.559 0.133 0.902 0.00 0.00 +0.021 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 3859 REMARK Name = DCSD003988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.579 -2.905 -0.114 0.00 0.00 +0.265 C ATOM 2 O LIG 1 0.865 -3.898 -0.010 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.576 -1.839 0.789 0.00 0.00 -0.202 N ATOM 4 H LIG 1 2.252 -1.080 0.657 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 3.022 -3.975 -1.845 0.00 0.00 +0.008 A ATOM 6 C LIG 1 2.535 -2.812 -1.247 0.00 0.00 +0.055 A ATOM 7 C LIG 1 2.946 -1.563 -1.713 0.00 0.00 +0.008 A ATOM 8 C LIG 1 3.844 -1.477 -2.777 0.00 0.00 +0.037 A ATOM 9 C LIG 1 4.330 -2.639 -3.375 0.00 0.00 +0.138 A ATOM 10 C LIG 1 3.920 -3.888 -2.909 0.00 0.00 +0.037 A BRANCH 9 11 ATOM 11 O LIG 1 5.206 -2.554 -4.413 0.00 0.00 -0.479 OA BRANCH 11 12 ATOM 12 C LIG 1 6.486 -3.160 -4.235 0.00 0.00 +0.166 C ATOM 13 C LIG 1 7.564 -2.093 -4.341 0.00 0.00 +0.047 C ATOM 14 C LIG 1 6.669 -4.257 -5.273 0.00 0.00 +0.047 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 0.734 -1.793 1.938 0.00 0.00 +0.116 C BRANCH 15 16 ATOM 16 C LIG 1 1.447 -2.429 3.128 0.00 0.00 +0.025 C ATOM 17 C LIG 1 0.543 -2.446 4.367 0.00 0.00 +0.021 C ATOM 18 C LIG 1 1.291 -2.979 5.589 0.00 0.00 +0.089 C ATOM 19 N LIG 1 2.513 -2.217 5.855 0.00 0.00 -0.218 NA ATOM 20 H LIG 1 2.987 -2.614 6.667 0.00 0.00 +0.000 HD ATOM 21 C LIG 1 3.415 -2.256 4.702 0.00 0.00 +0.089 C ATOM 22 C LIG 1 2.755 -1.692 3.444 0.00 0.00 +0.021 C ENDBRANCH 15 16 ENDBRANCH 3 15 TORSDOF 5 ENDMDL MODEL 3860 REMARK Name = DCSD003989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.044 A ATOM 3 BR LIG 1 4.256 -2.444 3.046 0.00 0.00 -0.048 Br ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.021 A ATOM 6 C LIG 1 -0.390 0.128 2.674 0.00 0.00 +0.031 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ATOM 8 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.011 A ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 4.008 -2.206 -0.127 0.00 0.00 +0.101 C ATOM 10 N LIG 1 4.888 -2.672 -0.723 0.00 0.00 -0.191 NA ENDBRANCH 1 9 TORSDOF 1 ENDMDL MODEL 3861 REMARK Name = DCSD003990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.022 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.117 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.154 A ATOM 4 CL LIG 1 0.939 -2.271 4.953 0.00 0.00 -0.060 Cl ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.237 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.060 A ATOM 7 C LIG 1 -1.887 -1.723 0.880 0.00 0.00 +0.052 C ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.016 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 2.827 -0.269 3.588 0.00 0.00 -0.126 N ATOM 10 H LIG 1 3.033 -0.708 4.465 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.487 0.345 3.151 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 3862 REMARK Name = DCSD003991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.515 4.372 -0.435 0.00 0.00 +0.267 C ATOM 2 O LIG 1 -2.459 3.589 -0.504 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -0.173 3.991 -0.492 0.00 0.00 -0.202 N ATOM 4 H LIG 1 0.546 4.721 -0.490 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -2.956 6.365 -0.848 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -1.788 5.827 -0.307 0.00 0.00 +0.083 A ATOM 7 C LIG 1 -0.878 6.655 0.351 0.00 0.00 +0.151 A ATOM 8 F LIG 1 0.246 6.148 0.876 0.00 0.00 -0.204 F ATOM 9 C LIG 1 -1.137 8.020 0.470 0.00 0.00 +0.105 A ATOM 10 C LIG 1 -2.305 8.558 -0.070 0.00 0.00 +0.292 A ATOM 11 C LIG 1 -3.215 7.731 -0.729 0.00 0.00 +0.076 A BRANCH 10 12 ATOM 12 N LIG 1 -2.568 9.948 0.050 0.00 0.00 +0.081 N ATOM 13 O LIG 1 -1.737 10.675 0.646 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -3.624 10.413 -0.444 0.00 0.00 -0.576 OA ENDBRANCH 10 12 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 0.247 2.637 -0.638 0.00 0.00 +0.116 C BRANCH 15 16 ATOM 16 C LIG 1 0.417 1.997 0.736 0.00 0.00 +0.025 C ATOM 17 C LIG 1 0.801 0.519 0.612 0.00 0.00 +0.019 C ATOM 18 C LIG 1 1.071 -0.103 1.984 0.00 0.00 +0.072 C ATOM 19 N LIG 1 2.112 0.640 2.706 0.00 0.00 -0.272 NA ATOM 20 C LIG 1 2.396 0.003 3.993 0.00 0.00 +0.090 C ATOM 21 C LIG 1 1.723 2.043 2.902 0.00 0.00 +0.072 C ATOM 22 C LIG 1 1.475 2.738 1.562 0.00 0.00 +0.019 C ENDBRANCH 15 16 ENDBRANCH 3 15 TORSDOF 4 ENDMDL MODEL 3863 REMARK Name = DCSD003992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.574 -1.194 0.836 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.325 -2.369 0.732 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.082 -3.289 -0.318 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.069 -2.985 -1.235 0.00 0.00 +0.029 A ATOM 5 S LIG 1 0.905 -4.219 -2.430 0.00 0.00 -0.083 S ATOM 6 C LIG 1 2.159 -5.133 -1.756 0.00 0.00 +0.081 A ATOM 7 C LIG 1 2.583 -6.404 -2.311 0.00 0.00 +0.271 C ATOM 8 O LIG 1 1.981 -7.012 -3.195 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 3.749 -6.907 -1.734 0.00 0.00 -0.201 N ATOM 10 H LIG 1 4.016 -7.864 -1.942 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 4.607 -6.125 -0.846 0.00 0.00 +0.120 C ATOM 12 C LIG 1 3.808 -5.234 0.109 0.00 0.00 +0.050 C ATOM 13 C LIG 1 0.311 -1.802 -1.133 0.00 0.00 +0.006 A ATOM 14 C LIG 1 2.707 -4.545 -0.636 0.00 0.00 -0.009 A ATOM 15 C LIG 1 0.579 -0.915 -0.089 0.00 0.00 +0.001 A ENDROOT TORSDOF 0 ENDMDL MODEL 3864 REMARK Name = DCSD003993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.126 -1.064 -2.563 0.00 0.00 +0.116 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.193 -0.289 -1.793 0.00 0.00 +0.025 C ATOM 3 C LIG 1 -2.053 0.552 -2.749 0.00 0.00 +0.023 C ATOM 4 C LIG 1 -3.078 1.384 -1.982 0.00 0.00 +0.097 C ATOM 5 N LIG 1 -2.430 2.189 -0.948 0.00 0.00 -0.246 N ATOM 6 C LIG 1 -1.604 1.441 0.005 0.00 0.00 +0.097 C ATOM 7 C LIG 1 -2.651 3.568 -0.880 0.00 0.00 +0.405 C ATOM 8 O LIG 1 -3.343 4.199 -1.677 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 -0.552 0.610 -0.725 0.00 0.00 +0.023 C BRANCH 7 10 ATOM 10 O LIG 1 -2.012 4.154 0.180 0.00 0.00 -0.442 OA BRANCH 10 11 ATOM 11 C LIG 1 -2.189 5.568 0.321 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -1.647 6.254 -0.932 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -1.406 6.009 1.556 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -3.679 5.856 0.498 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 1 2 BRANCH 1 17 ATOM 15 C LIG 1 0.270 -3.189 -1.346 0.00 0.00 +0.265 C ATOM 16 O LIG 1 -0.711 -3.770 -1.804 0.00 0.00 -0.268 OA ATOM 17 N LIG 1 0.623 -1.876 -1.664 0.00 0.00 -0.202 N ATOM 18 H LIG 1 1.424 -1.453 -1.184 0.00 0.00 +0.000 HD BRANCH 15 23 ATOM 19 C LIG 1 2.856 -5.209 1.393 0.00 0.00 +0.030 A ATOM 20 C LIG 1 3.338 -4.738 0.172 0.00 0.00 +0.140 A ATOM 21 F LIG 1 4.625 -4.917 -0.154 0.00 0.00 -0.204 F ATOM 22 C LIG 1 2.481 -4.081 -0.710 0.00 0.00 +0.035 A ATOM 23 C LIG 1 1.140 -3.895 -0.371 0.00 0.00 +0.064 A ATOM 24 C LIG 1 0.658 -4.366 0.851 0.00 0.00 +0.039 A ATOM 25 BR LIG 1 -1.155 -4.139 1.360 0.00 0.00 -0.049 Br ATOM 26 C LIG 1 1.516 -5.023 1.733 0.00 0.00 +0.009 A ENDBRANCH 15 23 ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 3865 REMARK Name = DCSD003994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.671 -0.198 3.124 0.00 0.00 +0.103 A ATOM 2 N LIG 1 3.441 -0.678 4.166 0.00 0.00 -0.220 NA ATOM 3 C LIG 1 4.170 -1.680 3.728 0.00 0.00 +0.200 A ATOM 4 S LIG 1 3.981 -2.099 2.075 0.00 0.00 -0.053 S ATOM 5 C LIG 1 2.825 -0.842 1.914 0.00 0.00 +0.029 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 5.044 -2.383 4.497 0.00 0.00 -0.100 N ATOM 7 H LIG 1 5.629 -3.128 4.103 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 5.221 -2.135 5.476 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 2.078 -0.493 0.616 0.00 0.00 +0.030 C ATOM 10 C LIG 1 2.151 0.914 0.099 0.00 0.00 +0.005 C ATOM 11 C LIG 1 2.878 -0.187 -0.616 0.00 0.00 +0.005 C ENDBRANCH 5 9 TORSDOF 2 ENDMDL MODEL 3866 REMARK Name = DCSD003995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.010 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.038 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.170 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 4.218 1.859 0.172 0.00 0.00 +0.007 A ATOM 8 C LIG 1 3.314 2.896 0.097 0.00 0.00 +0.035 A ATOM 9 S LIG 1 1.775 2.451 0.700 0.00 0.00 -0.086 S ATOM 10 C LIG 1 2.315 0.867 1.064 0.00 0.00 +0.030 A ATOM 11 C LIG 1 3.639 0.683 0.732 0.00 0.00 +0.007 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 N LIG 1 1.012 -2.073 4.693 0.00 0.00 -0.107 N ATOM 13 H LIG 1 0.389 -2.754 5.069 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 1.873 -1.842 5.139 0.00 0.00 +0.000 HD ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 3867 REMARK Name = DCSD003996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.783 3.162 -0.760 0.00 0.00 +0.074 A ATOM 2 C LIG 1 2.631 4.106 -1.315 0.00 0.00 +0.143 A ATOM 3 CL LIG 1 2.863 4.203 -3.012 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 3.332 5.010 -0.595 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 3.173 4.962 0.747 0.00 0.00 +0.212 A ATOM 6 CL LIG 1 4.102 6.147 1.583 0.00 0.00 -0.055 Cl ATOM 7 C LIG 1 2.350 4.057 1.398 0.00 0.00 +0.351 A ATOM 8 C LIG 1 1.645 3.143 0.623 0.00 0.00 +0.212 A ENDROOT BRANCH 7 9 ATOM 9 N LIG 1 2.218 4.049 2.815 0.00 0.00 +0.087 N ATOM 10 O LIG 1 2.998 3.338 3.491 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 1.325 4.753 3.344 0.00 0.00 -0.576 OA ENDBRANCH 7 9 BRANCH 8 12 ATOM 12 O LIG 1 0.812 2.218 1.194 0.00 0.00 -0.473 OA BRANCH 12 13 ATOM 13 C LIG 1 1.120 0.848 0.958 0.00 0.00 +0.166 C ATOM 14 C LIG 1 -0.039 0.193 0.223 0.00 0.00 +0.047 C ATOM 15 C LIG 1 1.408 0.164 2.286 0.00 0.00 +0.047 C ENDBRANCH 12 13 ENDBRANCH 8 12 TORSDOF 3 ENDMDL MODEL 3868 REMARK Name = DCSD003997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.478 -2.780 3.263 0.00 0.00 +0.033 C ATOM 2 C LIG 1 -2.426 -1.795 3.647 0.00 0.00 +0.140 C ATOM 3 CL LIG 1 -2.709 -0.739 4.984 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -1.293 -1.640 3.031 0.00 0.00 -0.215 NA ATOM 5 C LIG 1 -1.118 -2.461 1.958 0.00 0.00 +0.163 C ATOM 6 N LIG 1 -0.535 -2.199 0.847 0.00 0.00 -0.302 N ATOM 7 C LIG 1 -0.885 -3.400 -0.074 0.00 0.00 +0.121 C ATOM 8 N LIG 1 -1.611 -4.306 0.503 0.00 0.00 -0.229 NA ATOM 9 C LIG 1 -1.707 -3.851 1.915 0.00 0.00 +0.117 C ATOM 10 C LIG 1 -3.109 -3.756 2.421 0.00 0.00 +0.025 C ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -0.463 -3.448 -1.515 0.00 0.00 +0.060 C ATOM 12 C LIG 1 -0.275 -4.894 -1.980 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -1.608 -5.608 -2.206 0.00 0.00 +0.089 C ATOM 14 N LIG 1 -2.468 -4.861 -3.123 0.00 0.00 -0.218 NA ATOM 15 H LIG 1 -3.345 -5.366 -3.249 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -2.754 -3.521 -2.611 0.00 0.00 +0.089 C ATOM 17 C LIG 1 -1.471 -2.715 -2.403 0.00 0.00 +0.026 C ENDBRANCH 7 11 BRANCH 6 18 ATOM 18 C LIG 1 0.179 -1.013 0.357 0.00 0.00 +0.093 C ATOM 19 C LIG 1 -0.701 0.219 0.543 0.00 0.00 +0.055 C ATOM 20 C LIG 1 0.091 1.481 0.221 0.00 0.00 +0.144 C ATOM 21 O LIG 1 1.276 1.552 1.014 0.00 0.00 -0.354 OA ATOM 22 C LIG 1 2.159 0.457 0.769 0.00 0.00 +0.144 C ATOM 23 C LIG 1 1.490 -0.867 1.124 0.00 0.00 +0.055 C ENDBRANCH 6 18 TORSDOF 2 ENDMDL MODEL 3869 REMARK Name = DCSD003998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.106 -2.252 -1.767 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.391 -1.076 -1.274 0.00 0.00 -0.260 NA ATOM 3 C LIG 1 -2.117 -0.456 -0.156 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -1.268 0.657 0.471 0.00 0.00 +0.046 C ATOM 5 C LIG 1 -0.663 1.564 -0.556 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -0.579 1.195 -1.894 0.00 0.00 +0.076 A ATOM 7 N LIG 1 -0.009 1.981 -2.835 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 0.499 3.146 -2.390 0.00 0.00 +0.256 A ATOM 9 N LIG 1 0.493 3.601 -1.124 0.00 0.00 -0.210 NA ATOM 10 C LIG 1 -0.095 2.782 -0.228 0.00 0.00 +0.099 A ATOM 11 C LIG 1 -1.201 -0.099 -2.361 0.00 0.00 +0.119 C BRANCH 8 12 ATOM 12 N LIG 1 1.104 3.979 -3.356 0.00 0.00 -0.086 N ATOM 13 H LIG 1 1.089 3.701 -4.316 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 1.452 4.874 -3.078 0.00 0.00 +0.000 HD ENDBRANCH 8 12 ENDBRANCH 1 2 BRANCH 1 18 ATOM 15 C LIG 1 0.165 -4.135 -4.965 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.827 -3.422 -3.966 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.099 -2.818 -2.941 0.00 0.00 -0.002 A ATOM 18 C LIG 1 -1.291 -2.928 -2.915 0.00 0.00 -0.002 A ATOM 19 C LIG 1 -1.953 -3.642 -3.914 0.00 0.00 -0.002 A ATOM 20 C LIG 1 -1.225 -4.245 -4.939 0.00 0.00 -0.000 A ENDBRANCH 1 18 BRANCH 1 21 ATOM 21 C LIG 1 -3.486 -1.686 -2.226 0.00 0.00 -0.002 A ATOM 22 C LIG 1 -4.552 -1.635 -1.327 0.00 0.00 -0.002 A ATOM 23 C LIG 1 -5.786 -1.129 -1.736 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -5.954 -0.674 -3.044 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.888 -0.724 -3.942 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -3.654 -1.230 -3.533 0.00 0.00 -0.002 A ENDBRANCH 1 21 BRANCH 1 27 ATOM 27 C LIG 1 -2.211 -3.325 -0.638 0.00 0.00 -0.002 A ATOM 28 C LIG 1 -3.285 -4.215 -0.620 0.00 0.00 -0.002 A ATOM 29 C LIG 1 -3.380 -5.174 0.389 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -2.400 -5.242 1.380 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -1.327 -4.352 1.362 0.00 0.00 -0.000 A ATOM 32 C LIG 1 -1.232 -3.393 0.353 0.00 0.00 -0.002 A ENDBRANCH 1 27 TORSDOF 5 ENDMDL MODEL 3870 REMARK Name = DCSD003999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.888 1.476 1.095 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.351 0.245 0.681 0.00 0.00 -0.025 A ATOM 3 C LIG 1 0.949 -1.034 1.216 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.494 -1.954 0.121 0.00 0.00 +0.093 C ATOM 5 N LIG 1 0.467 -2.751 -0.545 0.00 0.00 -0.217 NA ATOM 6 H LIG 1 0.931 -3.465 -1.107 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.403 -1.971 -1.421 0.00 0.00 +0.093 C ATOM 8 C LIG 1 -1.373 -1.054 -0.672 0.00 0.00 +0.045 C ATOM 9 C LIG 1 -0.740 0.235 -0.208 0.00 0.00 -0.024 A ATOM 10 C LIG 1 -1.268 1.457 -0.659 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -0.721 2.670 -0.243 0.00 0.00 +0.034 A ATOM 12 BR LIG 1 -1.447 4.299 -0.868 0.00 0.00 -0.049 Br ATOM 13 C LIG 1 0.357 2.680 0.634 0.00 0.00 +0.006 A ENDROOT TORSDOF 0 ENDMDL MODEL 3871 REMARK Name = DCSD004000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.041 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.199 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.084 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.199 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.041 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.017 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.974 -2.191 -0.048 0.00 0.00 -0.286 OA ATOM 8 H LIG 1 3.860 -2.097 -1.008 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 4 9 ATOM 9 O LIG 1 1.757 -1.100 4.036 0.00 0.00 -0.286 OA ATOM 10 H LIG 1 2.544 -1.545 4.390 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 6 11 ATOM 11 C LIG 1 -0.301 0.172 -0.209 0.00 0.00 +0.209 C BRANCH 11 12 ATOM 12 O LIG 1 -1.438 -0.684 -0.194 0.00 0.00 -0.215 OA ATOM 13 H LIG 1 -2.132 -0.235 -0.704 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 6 11 TORSDOF 4 ENDMDL MODEL 3872 REMARK Name = DCSD004001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.369 1.563 0.165 0.00 0.00 +0.023 C ATOM 2 C LIG 1 0.805 0.693 -0.090 0.00 0.00 -0.007 C ATOM 3 C LIG 1 1.589 -0.051 0.944 0.00 0.00 +0.024 C ATOM 4 C LIG 1 1.612 -1.512 0.536 0.00 0.00 +0.010 C ATOM 5 C LIG 1 0.726 -1.733 -0.678 0.00 0.00 +0.046 C ATOM 6 C LIG 1 1.013 -1.104 1.858 0.00 0.00 +0.005 C ATOM 7 C LIG 1 0.008 -0.421 -0.729 0.00 0.00 +0.055 C ATOM 8 N LIG 1 -1.226 -0.185 -1.040 0.00 0.00 -0.243 NA ATOM 9 C LIG 1 -1.429 1.049 -0.474 0.00 0.00 +0.156 C ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -2.729 1.701 -0.492 0.00 0.00 +0.359 C ATOM 11 O LIG 1 -2.972 2.765 0.068 0.00 0.00 -0.243 OA BRANCH 10 12 ATOM 12 O LIG 1 -3.596 0.944 -1.217 0.00 0.00 -0.444 OA BRANCH 12 13 ATOM 13 C LIG 1 -4.928 1.457 -1.329 0.00 0.00 +0.209 C ATOM 14 C LIG 1 -5.757 0.501 -2.160 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 9 10 TORSDOF 3 ENDMDL MODEL 3873 REMARK Name = DCSD004002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.582 0.366 -1.916 0.00 0.00 +0.123 C ATOM 2 N LIG 1 -1.440 0.428 -0.936 0.00 0.00 -0.167 NA ATOM 3 N LIG 1 -0.615 0.117 0.117 0.00 0.00 -0.234 N ATOM 4 C LIG 1 -0.854 -0.008 1.541 0.00 0.00 +0.152 C ATOM 5 C LIG 1 0.562 -0.380 2.069 0.00 0.00 +0.140 C ATOM 6 N LIG 1 1.411 -0.411 0.857 0.00 0.00 -0.218 N ATOM 7 H LIG 1 2.398 -0.610 0.742 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.636 -0.118 -0.156 0.00 0.00 +0.146 C ATOM 9 C LIG 1 0.881 0.006 -1.576 0.00 0.00 +0.058 C ENDROOT TORSDOF 0 ENDMDL MODEL 3874 REMARK Name = DCSD004003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.025 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.080 A ATOM 4 CL LIG 1 3.066 -0.238 3.801 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.110 A ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.241 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 2.296 0.881 1.021 0.00 0.00 +0.235 C ATOM 9 O LIG 1 2.832 0.673 -0.069 0.00 0.00 -0.283 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 3875 REMARK Name = DCSD004005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.211 N ATOM 2 H LIG 1 -1.114 -0.542 2.713 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 3.210 -1.756 1.330 0.00 0.00 +0.091 A ATOM 4 C LIG 1 3.274 -0.647 2.175 0.00 0.00 +0.021 A ATOM 5 C LIG 1 2.099 -0.033 2.608 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.861 -0.526 2.197 0.00 0.00 +0.071 A ATOM 7 C LIG 1 0.797 -1.634 1.352 0.00 0.00 +0.018 A ATOM 8 C LIG 1 1.972 -2.249 0.919 0.00 0.00 +0.021 A BRANCH 3 11 ATOM 9 C LIG 1 4.806 -1.925 -0.111 0.00 0.00 +0.042 C ATOM 10 S LIG 1 5.393 -1.338 -1.472 0.00 0.00 +0.021 S ATOM 11 N LIG 1 4.387 -2.373 0.897 0.00 0.00 -0.196 NA ENDBRANCH 3 11 ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 C LIG 1 -0.635 1.424 2.987 0.00 0.00 +0.090 A ATOM 13 C LIG 1 -1.612 1.707 3.928 0.00 0.00 +0.115 A ATOM 14 N LIG 1 -1.956 2.957 4.310 0.00 0.00 -0.241 NA ATOM 15 C LIG 1 -1.285 3.971 3.719 0.00 0.00 +0.103 A ATOM 16 C LIG 1 -0.292 3.795 2.769 0.00 0.00 +0.075 A ATOM 17 C LIG 1 0.033 2.494 2.401 0.00 0.00 +0.024 A BRANCH 16 18 ATOM 18 C LIG 1 0.387 4.933 2.175 0.00 0.00 +0.266 C ATOM 19 O LIG 1 -0.174 6.042 2.112 0.00 0.00 -0.268 OA ATOM 20 N LIG 1 1.691 4.724 1.709 0.00 0.00 -0.200 N ATOM 21 H LIG 1 2.125 3.817 1.841 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 2.504 5.762 1.116 0.00 0.00 +0.139 C ENDBRANCH 16 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 3876 REMARK Name = DCSD004006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.994 -0.444 -0.835 0.00 0.00 +0.007 C ATOM 2 C LIG 1 -0.550 -1.506 0.111 0.00 0.00 +0.099 C ATOM 3 C LIG 1 0.539 -1.007 1.018 0.00 0.00 +0.197 C ATOM 4 O LIG 1 1.076 -1.683 1.884 0.00 0.00 -0.289 OA ATOM 5 C LIG 1 1.004 0.408 0.861 0.00 0.00 +0.137 C ATOM 6 N LIG 1 0.527 1.233 -0.010 0.00 0.00 -0.235 NA ATOM 7 C LIG 1 -0.466 0.789 -0.843 0.00 0.00 +0.107 C ATOM 8 I LIG 1 -1.136 2.211 -2.186 0.00 0.00 -0.022 I ENDROOT TORSDOF 0 ENDMDL MODEL 3877 REMARK Name = DCSD004007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.378 0.756 -3.517 0.00 0.00 +0.053 A ATOM 2 C LIG 1 0.417 0.417 -4.470 0.00 0.00 +0.143 A ATOM 3 C LIG 1 -0.535 -0.561 -4.182 0.00 0.00 +0.074 A ATOM 4 C LIG 1 -0.527 -1.199 -2.942 0.00 0.00 +0.143 A ATOM 5 C LIG 1 0.434 -0.860 -1.990 0.00 0.00 +0.053 A ATOM 6 C LIG 1 1.387 0.117 -2.277 0.00 0.00 +0.072 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 0.408 1.040 -5.680 0.00 0.00 -0.471 OA ATOM 8 C LIG 1 1.410 2.030 -5.908 0.00 0.00 +0.253 C ENDBRANCH 2 7 BRANCH 4 9 ATOM 9 O LIG 1 -1.456 -2.152 -2.661 0.00 0.00 -0.471 OA ATOM 10 C LIG 1 -2.410 -2.450 -3.680 0.00 0.00 +0.253 C ENDBRANCH 4 9 BRANCH 6 11 ATOM 11 N LIG 1 2.342 0.456 -1.329 0.00 0.00 -0.228 N ATOM 12 H LIG 1 2.319 -0.028 -0.437 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 3.362 1.452 -1.539 0.00 0.00 +0.191 C ATOM 14 C LIG 1 4.510 1.245 -0.563 0.00 0.00 +0.035 C BRANCH 13 15 ATOM 15 C LIG 1 2.809 2.864 -1.415 0.00 0.00 +0.337 C ATOM 16 O LIG 1 1.907 3.155 -0.636 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 3.435 3.738 -2.251 0.00 0.00 -0.447 OA BRANCH 17 18 ATOM 18 C LIG 1 2.979 5.094 -2.189 0.00 0.00 +0.209 C ATOM 19 C LIG 1 3.773 5.926 -3.174 0.00 0.00 +0.051 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 6 11 TORSDOF 7 ENDMDL MODEL 3878 REMARK Name = DCSD004008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.062 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.146 A ATOM 4 F LIG 1 3.868 -2.222 2.705 0.00 0.00 -0.204 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.067 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.141 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.044 -2.227 -0.098 0.00 0.00 +0.176 C ATOM 9 O LIG 1 5.194 -2.303 0.340 0.00 0.00 -0.291 OA ATOM 10 C LIG 1 3.781 -2.799 -1.461 0.00 0.00 +0.077 C ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 -0.268 0.019 4.038 0.00 0.00 +0.253 C ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 3879 REMARK Name = DCSD004009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.336 -1.967 1.194 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -1.940 -2.945 1.631 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -1.705 -1.262 0.046 0.00 0.00 -0.243 N ATOM 4 C LIG 1 -2.951 -1.575 -0.648 0.00 0.00 +0.114 C ATOM 5 C LIG 1 -2.742 -1.632 -2.161 0.00 0.00 +0.094 C ATOM 6 N LIG 1 -2.114 -0.395 -2.648 0.00 0.00 -0.270 NA ATOM 7 C LIG 1 -0.817 -0.181 -1.988 0.00 0.00 +0.094 C ATOM 8 C LIG 1 -0.983 -0.097 -0.470 0.00 0.00 +0.114 C ENDROOT BRANCH 1 9 ATOM 9 O LIG 1 -0.218 -1.449 1.794 0.00 0.00 -0.442 OA BRANCH 9 10 ATOM 10 C LIG 1 0.226 -2.115 2.982 0.00 0.00 +0.138 C ATOM 11 C LIG 1 -0.887 -2.042 4.026 0.00 0.00 +0.044 C ATOM 12 C LIG 1 1.475 -1.388 3.477 0.00 0.00 +0.044 C ATOM 13 C LIG 1 0.552 -3.567 2.633 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 6 14 ATOM 14 C LIG 1 -1.950 -0.439 -4.100 0.00 0.00 +0.075 C BRANCH 14 15 ATOM 15 C LIG 1 -1.812 0.948 -4.715 0.00 0.00 +0.053 C BRANCH 15 16 ATOM 16 C LIG 1 -1.661 0.910 -6.230 0.00 0.00 +0.183 C BRANCH 16 17 ATOM 17 O LIG 1 -1.523 2.242 -6.709 0.00 0.00 -0.220 OA ATOM 18 H LIG 1 -1.429 2.184 -7.674 0.00 0.00 +0.000 HD ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 6 14 TORSDOF 6 ENDMDL MODEL 3880 REMARK Name = DCSD004010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.009 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.105 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.210 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.225 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.058 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.078 0.142 -0.331 0.00 0.00 +0.175 C ATOM 8 O LIG 1 0.276 1.258 -0.722 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 -0.879 -0.701 -1.282 0.00 0.00 +0.077 C ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 0.968 -2.076 4.649 0.00 0.00 -0.456 OA ATOM 11 C LIG 1 -0.010 -2.986 5.138 0.00 0.00 +0.254 C ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 3881 REMARK Name = DCSD004011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.320 -2.542 0.329 0.00 0.00 +0.074 A ATOM 2 C LIG 1 6.273 -1.543 0.496 0.00 0.00 +0.040 A ATOM 3 C LIG 1 7.546 -1.921 0.890 0.00 0.00 +0.137 A ATOM 4 N LIG 1 7.918 -3.200 1.123 0.00 0.00 -0.239 NA ATOM 5 C LIG 1 6.965 -4.143 0.950 0.00 0.00 +0.100 A ATOM 6 C LIG 1 5.665 -3.869 0.559 0.00 0.00 +0.037 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 8.582 -0.920 1.080 0.00 0.00 +0.283 C ATOM 8 O LIG 1 8.333 0.288 0.911 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 9.844 -1.377 1.480 0.00 0.00 -0.199 N ATOM 10 H LIG 1 9.977 -2.365 1.665 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 10.968 -0.504 1.731 0.00 0.00 +0.139 C ENDBRANCH 3 7 BRANCH 1 12 ATOM 12 N LIG 1 4.011 -2.211 -0.073 0.00 0.00 -0.212 N ATOM 13 H LIG 1 3.303 -2.850 0.276 0.00 0.00 +0.000 HD BRANCH 12 15 ATOM 14 C LIG 1 2.202 -0.689 -0.630 0.00 0.00 +0.017 A ATOM 15 C LIG 1 3.490 -1.168 -0.866 0.00 0.00 +0.070 A ATOM 16 C LIG 1 4.264 -0.615 -1.886 0.00 0.00 +0.017 A ATOM 17 C LIG 1 3.749 0.418 -2.670 0.00 0.00 +0.008 A ATOM 18 C LIG 1 2.461 0.897 -2.434 0.00 0.00 +0.035 A ATOM 19 BR LIG 1 1.762 2.294 -3.497 0.00 0.00 -0.049 Br ATOM 20 C LIG 1 1.687 0.344 -1.414 0.00 0.00 +0.008 A ENDBRANCH 12 15 ENDBRANCH 1 12 TORSDOF 3 ENDMDL MODEL 3882 REMARK Name = DCSD004012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.104 -0.807 0.306 0.00 0.00 -0.012 C ATOM 2 C LIG 1 0.893 0.370 1.207 0.00 0.00 +0.113 C ATOM 3 C LIG 1 -0.307 1.192 0.824 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.695 2.199 1.396 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -1.164 0.764 -0.404 0.00 0.00 -0.177 N ATOM 6 H LIG 1 -1.976 1.330 -0.653 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.831 -0.280 -1.064 0.00 0.00 +0.091 C ATOM 8 C LIG 1 0.329 -1.125 -0.740 0.00 0.00 +0.048 C ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 0.672 -2.313 -1.525 0.00 0.00 +0.174 C ATOM 10 O LIG 1 1.844 -2.684 -1.623 0.00 0.00 -0.291 OA ATOM 11 C LIG 1 -0.447 -3.068 -2.197 0.00 0.00 +0.077 C ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 3883 REMARK Name = DCSD004013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.043 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.202 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.074 A ATOM 4 BR LIG 1 4.268 -2.451 3.014 0.00 0.00 -0.046 Br ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 7 CL LIG 1 -0.567 0.224 2.785 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.015 A ENDROOT BRANCH 2 9 ATOM 9 O LIG 1 3.961 -2.182 -0.080 0.00 0.00 -0.286 OA ATOM 10 H LIG 1 3.824 -2.076 -1.034 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 3884 REMARK Name = DCSD004014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.492 -1.872 1.350 0.00 0.00 -0.237 N ATOM 2 H LIG 1 3.446 -1.649 1.092 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.802 -3.620 5.078 0.00 0.00 +0.000 A ATOM 4 C LIG 1 0.732 -3.357 4.222 0.00 0.00 +0.001 A ATOM 5 C LIG 1 0.963 -2.772 2.977 0.00 0.00 +0.016 A ATOM 6 C LIG 1 2.263 -2.452 2.587 0.00 0.00 +0.065 A ATOM 7 C LIG 1 3.333 -2.715 3.442 0.00 0.00 +0.016 A ATOM 8 C LIG 1 3.102 -3.299 4.688 0.00 0.00 +0.001 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 CA LIG 1 1.444 -1.567 0.403 0.00 0.00 +0.128 C BRANCH 9 10 ATOM 10 C LIG 1 2.023 -1.493 -1.012 0.00 0.00 +0.203 C BRANCH 10 11 ATOM 11 O LIG 1 2.291 -2.796 -1.513 0.00 0.00 -0.218 OA ATOM 12 H LIG 1 2.654 -2.683 -2.406 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 0.708 -0.278 0.792 0.00 0.00 +0.060 C BRANCH 13 14 ATOM 14 C LIG 1 1.614 0.950 0.761 0.00 0.00 +0.184 C BRANCH 14 15 ATOM 15 O LIG 1 0.847 2.093 1.116 0.00 0.00 -0.220 OA ATOM 16 H LIG 1 1.449 2.854 1.088 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 7 ENDMDL MODEL 3885 REMARK Name = DCSD004015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.052 A ATOM 2 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 -0.071 S ATOM 3 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.088 A ATOM 4 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 -0.246 NA ATOM 5 C LIG 1 0.051 -4.716 1.294 0.00 0.00 +0.059 C ATOM 6 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.077 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 -1.036 -0.152 2.744 0.00 0.00 +0.160 C BRANCH 7 8 ATOM 8 C LIG 1 -2.545 0.060 2.570 0.00 0.00 +0.371 C ATOM 9 O LIG 1 -2.885 1.217 2.193 0.00 0.00 -0.245 OA ATOM 10 O LIG 1 -3.263 -0.948 2.827 0.00 0.00 -0.245 OA ENDBRANCH 7 8 ENDBRANCH 6 7 TORSDOF 2 ENDMDL MODEL 3886 REMARK Name = DCSD004016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.663 -0.222 1.110 0.00 0.00 +0.115 C ATOM 2 C LIG 1 -1.604 -0.981 -0.154 0.00 0.00 +0.344 C ATOM 3 O LIG 1 -0.419 -0.717 -0.782 0.00 0.00 -0.445 OA ATOM 4 C LIG 1 0.371 0.203 -0.001 0.00 0.00 +0.191 C ATOM 5 C LIG 1 0.617 1.464 -0.843 0.00 0.00 +0.048 C ATOM 6 C LIG 1 1.511 1.181 -2.052 0.00 0.00 +0.004 C ATOM 7 C LIG 1 2.818 0.513 -1.641 0.00 0.00 +0.000 C ATOM 8 C LIG 1 2.571 -0.759 -0.836 0.00 0.00 +0.004 C ATOM 9 C LIG 1 1.686 -0.493 0.383 0.00 0.00 +0.048 C ATOM 10 O LIG 1 -2.463 -1.737 -0.575 0.00 0.00 -0.245 OA ATOM 11 C LIG 1 -0.511 0.450 1.169 0.00 0.00 +0.215 C ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -2.752 -1.152 3.093 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -2.774 -0.216 2.059 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.833 0.686 1.958 0.00 0.00 +0.059 A ATOM 15 CL LIG 1 -3.909 1.867 0.697 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 -4.869 0.653 2.892 0.00 0.00 +0.023 A ATOM 17 C LIG 1 -4.846 -0.283 3.926 0.00 0.00 +0.059 A ATOM 18 CL LIG 1 -6.125 -0.326 5.077 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 -3.788 -1.185 4.027 0.00 0.00 +0.011 A ENDBRANCH 1 13 BRANCH 11 20 ATOM 20 O LIG 1 -0.140 1.313 2.165 0.00 0.00 -0.287 OA ATOM 21 H LIG 1 0.737 1.678 1.986 0.00 0.00 +0.000 HD ENDBRANCH 11 20 TORSDOF 2 ENDMDL MODEL 3887 REMARK Name = DCSD004017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.011 -0.619 -1.798 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.187 -0.817 -0.691 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -0.397 -2.064 -0.470 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -1.274 -2.236 0.728 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -0.151 -3.108 -1.363 0.00 0.00 +0.090 A ATOM 6 N LIG 1 -0.723 -4.358 -1.161 0.00 0.00 -0.174 N ATOM 7 H LIG 1 -1.323 -4.501 -0.354 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.511 -5.419 -2.012 0.00 0.00 +0.443 A ATOM 9 O LIG 1 0.301 -5.222 -3.101 0.00 0.00 -0.371 OA ATOM 10 C LIG 1 0.905 -4.037 -3.383 0.00 0.00 +0.350 A ATOM 11 O LIG 1 1.623 -3.898 -4.366 0.00 0.00 -0.244 OA ATOM 12 O LIG 1 -1.025 -6.521 -1.819 0.00 0.00 -0.221 OA ATOM 13 C LIG 1 0.667 -2.916 -2.464 0.00 0.00 +0.094 A ATOM 14 C LIG 1 1.254 -1.667 -2.688 0.00 0.00 +0.008 A ENDROOT TORSDOF 0 ENDMDL MODEL 3888 REMARK Name = DCSD004018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.173 -6.708 0.536 0.00 0.00 -0.434 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.430 -5.803 5.040 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.747 -5.872 3.839 0.00 0.00 +0.088 A ATOM 4 N LIG 1 2.185 -6.496 2.647 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.225 -6.307 1.796 0.00 0.00 +0.270 C ATOM 6 C LIG 1 0.063 -5.534 2.364 0.00 0.00 +0.250 C ATOM 7 O LIG 1 -0.942 -5.230 1.778 0.00 0.00 -0.281 OA ATOM 8 C LIG 1 0.484 -5.278 3.733 0.00 0.00 +0.062 A ATOM 9 C LIG 1 -0.142 -4.614 4.765 0.00 0.00 +0.016 A ATOM 10 C LIG 1 0.550 -4.547 5.974 0.00 0.00 +0.058 A ATOM 11 CL LIG 1 -0.160 -3.736 7.318 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 1.823 -5.135 6.111 0.00 0.00 +0.013 A ENDBRANCH 1 5 BRANCH 1 13 ATOM 13 C LIG 1 2.247 -7.422 0.011 0.00 0.00 +0.147 A ATOM 14 C LIG 1 3.300 -6.746 -0.604 0.00 0.00 +0.041 A ATOM 15 C LIG 1 4.375 -7.461 -1.131 0.00 0.00 +0.040 A ATOM 16 C LIG 1 4.397 -8.853 -1.043 0.00 0.00 +0.139 A ATOM 17 C LIG 1 3.345 -9.529 -0.427 0.00 0.00 +0.040 A ATOM 18 C LIG 1 2.269 -8.814 0.100 0.00 0.00 +0.041 A BRANCH 16 19 ATOM 19 O LIG 1 5.447 -9.550 -1.558 0.00 0.00 -0.468 OA BRANCH 19 20 ATOM 20 C LIG 1 6.197 -10.358 -0.652 0.00 0.00 +0.268 C ATOM 21 C LIG 1 7.619 -9.830 -0.622 0.00 0.00 +0.060 C BRANCH 20 22 ATOM 22 C LIG 1 6.048 -11.816 -1.105 0.00 0.00 +0.404 C ATOM 23 O LIG 1 5.466 -12.566 -0.268 0.00 0.00 -0.242 OA ATOM 24 O LIG 1 6.521 -12.103 -2.239 0.00 0.00 -0.242 OA ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 3889 REMARK Name = DCSD004019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.029 -1.945 -0.928 0.00 0.00 +0.020 A ATOM 2 C LIG 1 0.775 -3.097 -1.097 0.00 0.00 +0.086 A ATOM 3 N LIG 1 0.414 -4.243 -1.842 0.00 0.00 -0.231 NA ATOM 4 C LIG 1 1.410 -5.068 -1.721 0.00 0.00 +0.177 C ATOM 5 CL LIG 1 1.515 -6.597 -2.407 0.00 0.00 -0.058 Cl ATOM 6 C LIG 1 2.519 -4.511 -0.872 0.00 0.00 +0.225 C ATOM 7 O LIG 1 3.554 -5.064 -0.599 0.00 0.00 -0.284 OA ATOM 8 C LIG 1 2.029 -3.197 -0.491 0.00 0.00 +0.060 A ATOM 9 C LIG 1 2.591 -2.206 0.283 0.00 0.00 +0.016 A ATOM 10 C LIG 1 1.836 -1.045 0.452 0.00 0.00 +0.058 A ATOM 11 CL LIG 1 2.462 0.247 1.406 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 0.568 -0.915 -0.147 0.00 0.00 +0.013 A ENDROOT TORSDOF 0 ENDMDL MODEL 3890 REMARK Name = DCSD004020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.782 0.727 -2.484 0.00 0.00 +0.008 A ATOM 2 C LIG 1 -3.187 1.049 -3.699 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -1.836 0.781 -3.850 0.00 0.00 +0.104 A ATOM 4 N LIG 1 -1.062 0.227 -2.890 0.00 0.00 -0.229 NA ATOM 5 C LIG 1 -1.676 -0.073 -1.724 0.00 0.00 +0.132 A ATOM 6 C LIG 1 -3.019 0.155 -1.472 0.00 0.00 +0.034 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.941 -0.635 -0.722 0.00 0.00 -0.296 N ATOM 8 C LIG 1 -1.139 -0.285 0.687 0.00 0.00 +0.077 C ATOM 9 C LIG 1 -0.551 1.125 0.889 0.00 0.00 +0.053 C ATOM 10 C LIG 1 0.933 1.203 0.483 0.00 0.00 +0.155 C ATOM 11 C LIG 1 1.231 0.424 -0.812 0.00 0.00 +0.053 C ATOM 12 C LIG 1 -0.301 -1.359 1.402 0.00 0.00 +0.022 C ATOM 13 C LIG 1 0.766 -1.780 0.383 0.00 0.00 +0.022 C ATOM 14 C LIG 1 0.488 -0.925 -0.866 0.00 0.00 +0.077 C BRANCH 10 15 ATOM 15 O LIG 1 1.319 2.562 0.308 0.00 0.00 -0.223 OA ATOM 16 H LIG 1 2.270 2.558 0.115 0.00 0.00 +0.000 HD ENDBRANCH 10 15 ENDBRANCH 5 7 BRANCH 2 17 ATOM 17 C LIG 1 -3.976 1.663 -4.800 0.00 0.00 +0.420 C ATOM 18 F LIG 1 -3.983 0.901 -5.934 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -3.516 2.890 -5.190 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -5.293 1.863 -4.490 0.00 0.00 -0.166 F ENDBRANCH 2 17 TORSDOF 3 ENDMDL MODEL 3891 REMARK Name = DCSD004021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.254 -1.667 -2.688 0.00 0.00 +0.014 A ATOM 2 C LIG 1 1.011 -0.619 -1.798 0.00 0.00 +0.030 A ATOM 3 I LIG 1 1.880 1.241 -2.125 0.00 0.00 -0.043 I ATOM 4 C LIG 1 0.187 -0.817 -0.691 0.00 0.00 +0.003 A ATOM 5 C LIG 1 -0.397 -2.064 -0.470 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -1.275 -2.237 0.727 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -0.151 -3.108 -1.363 0.00 0.00 +0.090 A ATOM 8 N LIG 1 -0.723 -4.358 -1.161 0.00 0.00 -0.174 N ATOM 9 H LIG 1 -1.323 -4.501 -0.354 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.511 -5.419 -2.012 0.00 0.00 +0.443 A ATOM 11 O LIG 1 0.301 -5.222 -3.101 0.00 0.00 -0.371 OA ATOM 12 C LIG 1 0.905 -4.037 -3.383 0.00 0.00 +0.350 A ATOM 13 O LIG 1 1.623 -3.899 -4.367 0.00 0.00 -0.244 OA ATOM 14 O LIG 1 -1.026 -6.521 -1.819 0.00 0.00 -0.221 OA ATOM 15 C LIG 1 0.667 -2.916 -2.464 0.00 0.00 +0.094 A ENDROOT TORSDOF 0 ENDMDL MODEL 3892 REMARK Name = DCSD004022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.247 -7.422 0.011 0.00 0.00 +0.147 A ATOM 2 C LIG 1 3.300 -6.746 -0.604 0.00 0.00 +0.041 A ATOM 3 C LIG 1 4.375 -7.461 -1.131 0.00 0.00 +0.040 A ATOM 4 C LIG 1 4.397 -8.853 -1.043 0.00 0.00 +0.139 A ATOM 5 C LIG 1 3.345 -9.529 -0.427 0.00 0.00 +0.040 A ATOM 6 C LIG 1 2.269 -8.814 0.100 0.00 0.00 +0.041 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.173 -6.708 0.536 0.00 0.00 -0.434 OA BRANCH 7 11 ATOM 8 C LIG 1 2.430 -5.803 5.040 0.00 0.00 +0.020 A ATOM 9 C LIG 1 1.747 -5.872 3.839 0.00 0.00 +0.088 A ATOM 10 N LIG 1 2.185 -6.496 2.647 0.00 0.00 -0.208 NA ATOM 11 C LIG 1 1.225 -6.307 1.796 0.00 0.00 +0.270 C ATOM 12 C LIG 1 0.063 -5.534 2.364 0.00 0.00 +0.250 C ATOM 13 O LIG 1 -0.942 -5.230 1.778 0.00 0.00 -0.281 OA ATOM 14 C LIG 1 0.484 -5.278 3.733 0.00 0.00 +0.062 A ATOM 15 C LIG 1 -0.142 -4.614 4.765 0.00 0.00 +0.016 A ATOM 16 C LIG 1 0.550 -4.547 5.974 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 -0.160 -3.736 7.318 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 1.823 -5.135 6.111 0.00 0.00 +0.013 A ENDBRANCH 7 11 ENDBRANCH 1 7 BRANCH 4 19 ATOM 19 O LIG 1 5.447 -9.550 -1.558 0.00 0.00 -0.468 OA BRANCH 19 20 ATOM 20 C LIG 1 6.739 -9.270 -1.022 0.00 0.00 +0.263 C ATOM 21 C LIG 1 7.295 -10.555 -0.433 0.00 0.00 +0.060 C BRANCH 20 22 ATOM 22 C LIG 1 7.622 -8.744 -2.135 0.00 0.00 +0.358 C ATOM 23 O LIG 1 7.273 -8.631 -3.303 0.00 0.00 -0.246 OA BRANCH 22 24 ATOM 24 O LIG 1 8.842 -8.396 -1.629 0.00 0.00 -0.446 OA BRANCH 24 25 ATOM 25 C LIG 1 9.770 -7.855 -2.574 0.00 0.00 +0.209 C ATOM 26 C LIG 1 11.063 -7.523 -1.860 0.00 0.00 +0.051 C ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 7 ENDMDL MODEL 3893 REMARK Name = DCSD004023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.449 1.957 1.150 0.00 0.00 +0.016 C ATOM 2 C LIG 1 -0.985 0.610 1.116 0.00 0.00 +0.094 C ATOM 3 CL LIG 1 -2.305 0.228 2.155 0.00 0.00 -0.079 Cl ATOM 4 C LIG 1 -0.443 -0.292 0.285 0.00 0.00 +0.183 A ATOM 5 N LIG 1 0.631 0.004 -0.566 0.00 0.00 -0.239 N ATOM 6 C LIG 1 1.241 1.338 -0.600 0.00 0.00 +0.086 C ATOM 7 C LIG 1 0.805 -1.118 -1.149 0.00 0.00 +0.373 A ATOM 8 N LIG 1 -0.038 -2.130 -0.780 0.00 0.00 -0.088 NA ATOM 9 N LIG 1 -0.802 -1.615 0.102 0.00 0.00 -0.125 NA ATOM 10 C LIG 1 0.583 2.301 0.358 0.00 0.00 +0.020 C ENDROOT BRANCH 7 11 ATOM 11 O LIG 1 1.762 -1.283 -2.070 0.00 0.00 -0.242 OA ATOM 12 H LIG 1 1.775 -2.192 -2.429 0.00 0.00 +0.000 HD ENDBRANCH 7 11 TORSDOF 1 ENDMDL MODEL 3894 REMARK Name = DCSD004024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.014 A ATOM 2 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.059 A ATOM 3 CL LIG 1 1.836 2.167 -0.242 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.024 A ATOM 5 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.076 A ATOM 6 CL LIG 1 -2.714 -0.684 -0.207 0.00 0.00 -0.081 Cl ATOM 7 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.092 A ATOM 8 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.249 NA ATOM 9 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.056 A ATOM 10 C LIG 1 -6.156 2.838 -1.456 0.00 0.00 +0.052 C ATOM 11 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -4.926 5.418 -1.869 0.00 0.00 +0.033 C ATOM 13 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.056 A ATOM 14 CL LIG 1 -1.964 5.875 -1.577 0.00 0.00 -0.083 Cl ATOM 15 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.030 A ENDROOT TORSDOF 0 ENDMDL MODEL 3895 REMARK Name = DCSD004025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.014 A ATOM 2 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.059 A ATOM 3 CL LIG 1 1.836 2.169 -0.241 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.024 A ATOM 5 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.076 A ATOM 6 CL LIG 1 -2.714 -0.684 -0.208 0.00 0.00 -0.081 Cl ATOM 7 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.093 A ATOM 8 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.249 NA ATOM 9 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.057 A ATOM 10 C LIG 1 -6.157 2.840 -1.456 0.00 0.00 +0.052 C ATOM 11 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -4.906 5.429 -1.869 0.00 0.00 +0.034 C ATOM 13 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.088 A ATOM 14 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.036 A ENDROOT BRANCH 13 15 ATOM 15 N LIG 1 -2.081 5.576 -1.526 0.00 0.00 -0.128 N ATOM 16 H LIG 1 -2.644 6.373 -1.730 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 -1.101 5.650 -1.363 0.00 0.00 +0.000 HD ENDBRANCH 13 15 TORSDOF 1 ENDMDL MODEL 3896 REMARK Name = DCSD005179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.950 -0.439 -4.100 0.00 0.00 +0.120 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.114 -0.395 -2.648 0.00 0.00 -0.267 NA ATOM 3 C LIG 1 -2.742 -1.632 -2.161 0.00 0.00 +0.094 C ATOM 4 C LIG 1 -2.951 -1.575 -0.648 0.00 0.00 +0.114 C ATOM 5 N LIG 1 -1.705 -1.262 0.046 0.00 0.00 -0.243 N ATOM 6 C LIG 1 -0.983 -0.097 -0.470 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -1.336 -1.967 1.194 0.00 0.00 +0.405 C ATOM 8 O LIG 1 -1.940 -2.945 1.631 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 -0.817 -0.181 -1.988 0.00 0.00 +0.094 C BRANCH 7 10 ATOM 10 O LIG 1 -0.218 -1.449 1.794 0.00 0.00 -0.442 OA BRANCH 10 11 ATOM 11 C LIG 1 0.226 -2.115 2.982 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -0.887 -2.042 4.026 0.00 0.00 +0.044 C ATOM 13 C LIG 1 1.475 -1.388 3.477 0.00 0.00 +0.044 C ATOM 14 C LIG 1 0.552 -3.567 2.633 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 -1.807 0.973 -4.640 0.00 0.00 +0.223 C BRANCH 15 16 ATOM 16 O LIG 1 -2.987 1.711 -4.349 0.00 0.00 -0.472 OA BRANCH 16 21 ATOM 17 C LIG 1 -2.190 5.220 -5.010 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.565 5.749 -3.785 0.00 0.00 +0.099 A ATOM 19 N LIG 1 -3.062 5.016 -2.764 0.00 0.00 -0.234 NA ATOM 20 C LIG 1 -3.188 3.688 -2.985 0.00 0.00 +0.191 A ATOM 21 C LIG 1 -2.842 3.062 -4.172 0.00 0.00 +0.163 A ATOM 22 C LIG 1 -2.334 3.850 -5.199 0.00 0.00 +0.040 A BRANCH 20 23 ATOM 23 C LIG 1 -3.726 2.928 -1.867 0.00 0.00 +0.362 C ATOM 24 O LIG 1 -4.397 1.894 -1.981 0.00 0.00 -0.243 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.397 3.498 -0.667 0.00 0.00 -0.440 OA ATOM 26 C LIG 1 -3.870 2.839 0.513 0.00 0.00 +0.256 C ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 21 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 3897 REMARK Name = DCSD005180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -3.102 -0.136 -6.183 0.00 0.00 -0.474 OA ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -6.584 -0.602 -7.237 0.00 0.00 -0.001 A ATOM 3 C LIG 1 -6.401 -1.230 -8.469 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -5.113 -1.492 -8.934 0.00 0.00 -0.001 A ATOM 5 C LIG 1 -4.006 -1.126 -8.168 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -4.189 -0.497 -6.936 0.00 0.00 +0.139 A ATOM 7 C LIG 1 -5.478 -0.235 -6.471 0.00 0.00 +0.037 A BRANCH 3 8 ATOM 8 C LIG 1 -7.584 -1.622 -9.289 0.00 0.00 +0.115 C BRANCH 8 9 ATOM 9 C LIG 1 -8.014 -3.033 -8.921 0.00 0.00 +0.263 C ATOM 10 O LIG 1 -8.361 -3.325 -7.777 0.00 0.00 -0.272 OA ATOM 11 N LIG 1 -7.947 -3.911 -9.988 0.00 0.00 -0.092 N ATOM 12 H LIG 1 -7.650 -3.588 -10.903 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 N LIG 1 -8.291 -5.233 -9.789 0.00 0.00 +0.007 NA ATOM 14 H LIG 1 -9.032 -5.243 -9.089 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -8.717 -5.561 -10.654 0.00 0.00 +0.000 HD ENDBRANCH 11 13 ENDBRANCH 8 9 ENDBRANCH 3 8 ENDBRANCH 1 6 BRANCH 1 16 ATOM 16 C LIG 1 -3.275 -0.126 -4.772 0.00 0.00 +0.223 C BRANCH 16 17 ATOM 17 C LIG 1 -1.950 -0.439 -4.100 0.00 0.00 +0.120 C BRANCH 17 18 ATOM 18 N LIG 1 -2.114 -0.395 -2.648 0.00 0.00 -0.267 NA ATOM 19 C LIG 1 -2.742 -1.632 -2.161 0.00 0.00 +0.094 C ATOM 20 C LIG 1 -2.951 -1.575 -0.648 0.00 0.00 +0.114 C ATOM 21 N LIG 1 -1.705 -1.262 0.046 0.00 0.00 -0.243 N ATOM 22 C LIG 1 -0.983 -0.097 -0.470 0.00 0.00 +0.114 C ATOM 23 C LIG 1 -1.336 -1.967 1.194 0.00 0.00 +0.405 C ATOM 24 O LIG 1 -1.940 -2.945 1.631 0.00 0.00 -0.226 OA ATOM 25 C LIG 1 -0.817 -0.181 -1.988 0.00 0.00 +0.094 C BRANCH 23 26 ATOM 26 O LIG 1 -0.218 -1.449 1.794 0.00 0.00 -0.442 OA BRANCH 26 27 ATOM 27 C LIG 1 0.226 -2.115 2.982 0.00 0.00 +0.138 C ATOM 28 C LIG 1 -0.887 -2.042 4.026 0.00 0.00 +0.044 C ATOM 29 C LIG 1 1.475 -1.388 3.477 0.00 0.00 +0.044 C ATOM 30 C LIG 1 0.552 -3.567 2.633 0.00 0.00 +0.044 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 9 ENDMDL MODEL 3898 REMARK Name = DCSD005181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.275 -0.126 -4.772 0.00 0.00 +0.223 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -3.102 -0.136 -6.183 0.00 0.00 -0.474 OA BRANCH 2 5 ATOM 3 C LIG 1 -5.113 -1.495 -8.933 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -4.007 -1.127 -8.167 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -4.189 -0.497 -6.936 0.00 0.00 +0.139 A ATOM 6 C LIG 1 -5.478 -0.235 -6.471 0.00 0.00 +0.042 A ATOM 7 C LIG 1 -6.584 -0.603 -7.236 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -6.402 -1.233 -8.467 0.00 0.00 +0.005 A BRANCH 7 9 ATOM 9 C LIG 1 -7.927 -0.330 -6.750 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -8.891 -0.143 -7.510 0.00 0.00 -0.267 OA ATOM 11 N LIG 1 -8.077 -0.261 -5.363 0.00 0.00 -0.089 N ATOM 12 H LIG 1 -7.280 -0.416 -4.755 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 N LIG 1 -9.319 0.021 -4.824 0.00 0.00 +0.007 NA ATOM 14 H LIG 1 -9.785 0.654 -5.473 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -9.156 0.559 -3.974 0.00 0.00 +0.000 HD ENDBRANCH 11 13 ENDBRANCH 7 9 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 -1.950 -0.439 -4.100 0.00 0.00 +0.120 C BRANCH 16 17 ATOM 17 N LIG 1 -2.114 -0.395 -2.648 0.00 0.00 -0.267 NA ATOM 18 C LIG 1 -2.742 -1.632 -2.161 0.00 0.00 +0.094 C ATOM 19 C LIG 1 -2.951 -1.575 -0.648 0.00 0.00 +0.114 C ATOM 20 N LIG 1 -1.705 -1.262 0.046 0.00 0.00 -0.243 N ATOM 21 C LIG 1 -0.983 -0.097 -0.470 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -1.336 -1.967 1.194 0.00 0.00 +0.405 C ATOM 23 O LIG 1 -1.940 -2.945 1.631 0.00 0.00 -0.226 OA ATOM 24 C LIG 1 -0.817 -0.181 -1.988 0.00 0.00 +0.094 C BRANCH 22 25 ATOM 25 O LIG 1 -0.218 -1.449 1.794 0.00 0.00 -0.442 OA BRANCH 25 26 ATOM 26 C LIG 1 0.226 -2.115 2.982 0.00 0.00 +0.138 C ATOM 27 C LIG 1 -0.887 -2.042 4.026 0.00 0.00 +0.044 C ATOM 28 C LIG 1 1.475 -1.388 3.477 0.00 0.00 +0.044 C ATOM 29 C LIG 1 0.552 -3.567 2.633 0.00 0.00 +0.044 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 8 ENDMDL MODEL 3899 REMARK Name = DCSD005182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.429 -4.712 7.117 0.00 0.00 +0.075 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -4.423 -3.825 6.477 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -3.185 -3.608 7.060 0.00 0.00 +0.096 A ATOM 4 N LIG 1 -2.227 -2.814 6.531 0.00 0.00 -0.228 NA ATOM 5 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.158 A ATOM 6 C LIG 1 -3.736 -2.360 4.697 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -4.696 -3.185 5.273 0.00 0.00 +0.000 A BRANCH 5 8 ATOM 8 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.124 N ATOM 9 H LIG 1 -1.827 -0.933 3.886 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.296 -1.064 5.233 0.00 0.00 +0.426 C ATOM 11 O LIG 1 0.240 -1.464 6.259 0.00 0.00 -0.224 OA BRANCH 10 12 ATOM 12 O LIG 1 0.310 -0.209 4.348 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 1.634 0.209 4.682 0.00 0.00 +0.138 C ATOM 14 C LIG 1 1.588 0.947 6.020 0.00 0.00 +0.044 C ATOM 15 C LIG 1 2.116 1.140 3.572 0.00 0.00 +0.044 C ATOM 16 C LIG 1 2.526 -1.028 4.773 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -5.316 -6.175 6.676 0.00 0.00 +0.210 C BRANCH 17 18 ATOM 18 O LIG 1 -4.042 -6.686 7.044 0.00 0.00 -0.475 OA BRANCH 18 22 ATOM 19 C LIG 1 -2.482 -9.676 4.608 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -1.619 -8.810 5.278 0.00 0.00 +0.008 A ATOM 21 C LIG 1 -2.135 -7.805 6.096 0.00 0.00 +0.090 A ATOM 22 C LIG 1 -3.515 -7.666 6.244 0.00 0.00 +0.143 A ATOM 23 C LIG 1 -4.379 -8.532 5.573 0.00 0.00 +0.037 A ATOM 24 C LIG 1 -3.862 -9.537 4.755 0.00 0.00 +0.003 A BRANCH 21 25 ATOM 25 C LIG 1 -1.216 -6.912 6.787 0.00 0.00 +0.285 C ATOM 26 O LIG 1 -1.195 -6.797 8.022 0.00 0.00 -0.267 OA ATOM 27 N LIG 1 -0.365 -6.160 5.975 0.00 0.00 -0.089 N ATOM 28 H LIG 1 -0.395 -6.266 4.966 0.00 0.00 +0.000 HD BRANCH 27 29 ATOM 29 N LIG 1 0.519 -5.269 6.555 0.00 0.00 +0.007 NA ATOM 30 H LIG 1 0.060 -4.898 7.386 0.00 0.00 +0.000 HD ATOM 31 H LIG 1 0.612 -4.484 5.912 0.00 0.00 +0.000 HD ENDBRANCH 27 29 ENDBRANCH 21 25 ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 3900 REMARK Name = DCSD005183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.037 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.139 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.010 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.889 -2.233 2.705 0.00 0.00 -0.465 OA BRANCH 7 8 ATOM 8 C LIG 1 4.960 -2.800 1.953 0.00 0.00 +0.291 C BRANCH 8 9 ATOM 9 C LIG 1 5.951 -3.414 2.899 0.00 0.00 +0.270 A ATOM 10 O LIG 1 6.759 -2.560 3.583 0.00 0.00 -0.420 OA ATOM 11 C LIG 1 7.500 -3.434 4.318 0.00 0.00 +0.227 A ATOM 12 N LIG 1 7.186 -4.691 4.111 0.00 0.00 -0.112 NA ATOM 13 C LIG 1 8.512 -2.856 5.211 0.00 0.00 +0.097 C ATOM 14 N LIG 1 6.167 -4.678 3.177 0.00 0.00 -0.108 NA ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 5 15 ATOM 15 C LIG 1 -0.389 0.129 2.675 0.00 0.00 +0.115 C BRANCH 15 16 ATOM 16 C LIG 1 -0.091 1.593 2.961 0.00 0.00 +0.263 C ATOM 17 O LIG 1 0.129 2.395 2.054 0.00 0.00 -0.272 OA ATOM 18 N LIG 1 -0.079 1.885 4.312 0.00 0.00 -0.092 N ATOM 19 H LIG 1 -0.272 1.162 4.998 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 N LIG 1 0.199 3.176 4.714 0.00 0.00 +0.007 NA ATOM 21 H LIG 1 -0.183 3.796 4.002 0.00 0.00 +0.000 HD ATOM 22 H LIG 1 -0.348 3.347 5.557 0.00 0.00 +0.000 HD ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 6 ENDMDL MODEL 3901 REMARK Name = DCSD005184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.463 0.267 -1.701 0.00 0.00 +0.379 C ATOM 2 N LIG 1 0.001 0.484 -0.393 0.00 0.00 -0.054 N ATOM 3 N LIG 1 1.294 0.445 0.003 0.00 0.00 -0.086 NA ATOM 4 C LIG 1 1.508 -0.182 1.124 0.00 0.00 +0.124 C ATOM 5 C LIG 1 0.453 -0.877 1.925 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.814 -0.564 1.630 0.00 0.00 +0.047 C ATOM 7 C LIG 1 -1.113 0.433 0.568 0.00 0.00 +0.306 C ATOM 8 N LIG 1 -2.202 0.017 -0.304 0.00 0.00 -0.182 N ATOM 9 H LIG 1 -3.177 -0.037 -0.043 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.783 -0.003 -1.613 0.00 0.00 +0.177 C ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 2.900 -0.280 1.641 0.00 0.00 +0.049 A ATOM 12 C LIG 1 3.979 -0.253 0.758 0.00 0.00 +0.142 A ATOM 13 F LIG 1 3.776 -0.139 -0.563 0.00 0.00 -0.204 F ATOM 14 C LIG 1 5.282 -0.344 1.246 0.00 0.00 +0.030 A ATOM 15 C LIG 1 5.506 -0.463 2.618 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.427 -0.489 3.501 0.00 0.00 +0.000 A ATOM 17 C LIG 1 3.124 -0.398 3.012 0.00 0.00 +0.004 A ENDBRANCH 4 11 BRANCH 1 20 ATOM 18 C LIG 1 0.706 1.300 -3.123 0.00 0.00 +0.372 C ATOM 19 O LIG 1 1.198 2.339 -3.377 0.00 0.00 -0.181 OA ATOM 20 N LIG 1 0.220 0.260 -2.881 0.00 0.00 +0.052 NA ENDBRANCH 1 20 TORSDOF 2 ENDMDL MODEL 3902 REMARK Name = DCSD005185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.325 -0.104 -1.042 0.00 0.00 -0.123 N ATOM 2 C LIG 1 1.348 0.868 -0.011 0.00 0.00 +0.418 C ATOM 3 O LIG 1 0.449 1.045 0.810 0.00 0.00 -0.225 OA ATOM 4 C LIG 1 0.239 -0.993 -1.236 0.00 0.00 +0.418 C ATOM 5 O LIG 1 -0.781 -1.019 -0.549 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 11 ATOM 6 N LIG 1 3.280 -1.284 -2.135 0.00 0.00 -0.215 N ATOM 7 N LIG 1 4.248 -0.843 -3.121 0.00 0.00 -0.162 N ATOM 8 H LIG 1 4.980 -1.456 -3.456 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 4.012 0.468 -3.493 0.00 0.00 +0.123 A ATOM 10 C LIG 1 2.896 0.904 -2.766 0.00 0.00 +0.058 A ATOM 11 C LIG 1 2.462 -0.193 -1.935 0.00 0.00 +0.152 A BRANCH 6 15 ATOM 12 C LIG 1 3.143 -5.116 -0.369 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.636 -4.963 -1.665 0.00 0.00 +0.002 A ATOM 14 C LIG 1 3.682 -3.696 -2.248 0.00 0.00 +0.019 A ATOM 15 C LIG 1 3.234 -2.584 -1.536 0.00 0.00 +0.084 A ATOM 16 C LIG 1 2.741 -2.737 -0.240 0.00 0.00 +0.019 A ATOM 17 C LIG 1 2.695 -4.004 0.343 0.00 0.00 +0.002 A ENDBRANCH 6 15 ENDBRANCH 1 11 BRANCH 2 18 ATOM 18 O LIG 1 2.518 1.586 0.001 0.00 0.00 -0.441 OA BRANCH 18 19 ATOM 19 C LIG 1 2.644 2.569 1.035 0.00 0.00 +0.138 C ATOM 20 C LIG 1 1.521 3.592 0.873 0.00 0.00 +0.044 C ATOM 21 C LIG 1 4.007 3.237 0.870 0.00 0.00 +0.044 C ATOM 22 C LIG 1 2.550 1.866 2.388 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 2 18 BRANCH 4 23 ATOM 23 O LIG 1 0.429 -1.817 -2.317 0.00 0.00 -0.441 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.637 -2.726 -2.612 0.00 0.00 +0.138 C ATOM 25 C LIG 1 -0.839 -3.646 -1.409 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -0.227 -3.533 -3.842 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -1.901 -1.917 -2.898 0.00 0.00 +0.044 C ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 6 ENDMDL MODEL 3903 REMARK Name = DCSD005186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.219 1.772 0.017 0.00 0.00 +0.025 C ATOM 2 C LIG 1 0.648 0.605 0.304 0.00 0.00 +0.048 C ATOM 3 C LIG 1 -0.835 0.723 0.451 0.00 0.00 +0.164 C ATOM 4 N LIG 1 -1.560 -0.295 -0.320 0.00 0.00 -0.215 NA ATOM 5 C LIG 1 -0.960 -1.437 -0.422 0.00 0.00 +0.141 C ATOM 6 CL LIG 1 -1.857 -2.679 -1.228 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 0.411 -1.759 0.081 0.00 0.00 +0.042 C ATOM 8 N LIG 1 -1.137 2.107 0.017 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 1.197 -0.717 0.385 0.00 0.00 +0.063 C ATOM 10 CL LIG 1 2.832 -0.947 0.866 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 0.043 2.626 -0.151 0.00 0.00 +0.101 C ENDROOT TORSDOF 0 ENDMDL MODEL 3904 REMARK Name = DCSD005187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.736 0.253 -0.691 0.00 0.00 +0.124 C ATOM 2 N LIG 1 1.054 0.825 0.260 0.00 0.00 -0.086 NA ATOM 3 N LIG 1 -0.249 0.467 0.324 0.00 0.00 -0.053 N ATOM 4 C LIG 1 -0.997 0.033 -0.868 0.00 0.00 +0.306 C ATOM 5 N LIG 1 -2.111 -0.666 -0.247 0.00 0.00 -0.182 N ATOM 6 H LIG 1 -2.921 -1.028 -0.731 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -2.077 -0.498 1.116 0.00 0.00 +0.178 C ATOM 8 C LIG 1 -0.146 -0.862 -1.696 0.00 0.00 +0.047 C ATOM 9 C LIG 1 -0.967 0.172 1.498 0.00 0.00 +0.406 C ATOM 10 C LIG 1 1.188 -0.770 -1.634 0.00 0.00 +0.024 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 5.141 0.793 -2.235 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.788 0.486 -2.091 0.00 0.00 +0.004 A ATOM 13 C LIG 1 3.179 0.582 -0.840 0.00 0.00 +0.049 A ATOM 14 C LIG 1 3.925 0.984 0.269 0.00 0.00 +0.142 A ATOM 15 F LIG 1 3.351 1.079 1.477 0.00 0.00 -0.204 F ATOM 16 C LIG 1 5.278 1.291 0.125 0.00 0.00 +0.030 A ATOM 17 C LIG 1 5.886 1.196 -1.126 0.00 0.00 +0.002 A ENDBRANCH 1 13 BRANCH 9 18 ATOM 18 N LIG 1 -0.610 0.464 2.777 0.00 0.00 +0.214 N ATOM 19 H LIG 1 0.238 0.968 2.938 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 -1.204 0.168 3.523 0.00 0.00 +0.000 HD ENDBRANCH 9 18 TORSDOF 2 ENDMDL MODEL 3905 REMARK Name = DCSD005188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.138 A ATOM 6 CL LIG 1 0.973 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.031 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.080 0.148 -0.346 0.00 0.00 +0.389 C ATOM 9 O LIG 1 0.750 0.984 -0.872 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 -1.168 -0.206 -0.940 0.00 0.00 -0.240 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 3906 REMARK Name = DCSD005189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.199 2.264 0.109 0.00 0.00 +0.040 A ATOM 2 C LIG 1 0.099 0.996 -0.458 0.00 0.00 +0.154 A ATOM 3 O LIG 1 0.136 0.928 -1.822 0.00 0.00 -0.474 OA ATOM 4 C LIG 1 0.369 -0.381 -2.349 0.00 0.00 +0.208 C ATOM 5 C LIG 1 -0.520 -1.422 -1.683 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -0.190 -1.498 -0.186 0.00 0.00 +0.198 C ATOM 7 C LIG 1 -0.061 -0.105 0.385 0.00 0.00 +0.123 A ATOM 8 N LIG 1 -0.076 0.018 1.737 0.00 0.00 -0.237 NA ATOM 9 C LIG 1 0.037 1.262 2.253 0.00 0.00 +0.115 A ATOM 10 BR LIG 1 0.004 1.426 4.144 0.00 0.00 -0.028 Br ATOM 11 C LIG 1 0.171 2.407 1.490 0.00 0.00 +0.029 A ENDROOT BRANCH 6 12 ATOM 12 O LIG 1 1.080 -2.132 -0.018 0.00 0.00 -0.217 OA ATOM 13 H LIG 1 0.990 -3.024 -0.386 0.00 0.00 +0.000 HD ENDBRANCH 6 12 BRANCH 6 14 ATOM 14 C LIG 1 -1.245 -2.338 0.542 0.00 0.00 +0.218 C BRANCH 14 15 ATOM 15 O LIG 1 -2.491 -1.680 0.430 0.00 0.00 -0.217 OA ATOM 16 H LIG 1 -3.147 -2.226 0.896 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 6 14 TORSDOF 3 ENDMDL MODEL 3907 REMARK Name = DCSD005190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.784 0.396 0.003 0.00 0.00 +0.025 C ATOM 2 C LIG 1 0.528 0.055 0.278 0.00 0.00 +0.048 C ATOM 3 C LIG 1 -0.458 1.037 -0.275 0.00 0.00 +0.163 C ATOM 4 N LIG 1 -1.544 0.385 -1.021 0.00 0.00 -0.225 NA ATOM 5 C LIG 1 -1.886 -0.774 -0.562 0.00 0.00 +0.101 C ATOM 6 C LIG 1 -1.241 -1.524 0.551 0.00 0.00 +0.032 C ATOM 7 N LIG 1 0.360 1.945 -1.111 0.00 0.00 -0.225 NA ATOM 8 C LIG 1 -0.015 -1.116 0.905 0.00 0.00 +0.062 C ATOM 9 CL LIG 1 0.896 -1.962 2.094 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 1.577 1.558 -0.861 0.00 0.00 +0.101 C ENDROOT TORSDOF 0 ENDMDL MODEL 3908 REMARK Name = DCSD005191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.013 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.115 C BRANCH 7 8 ATOM 8 C LIG 1 3.778 -3.707 -0.398 0.00 0.00 +0.263 C ATOM 9 O LIG 1 2.812 -4.048 -1.080 0.00 0.00 -0.272 OA ATOM 10 N LIG 1 4.682 -4.566 0.200 0.00 0.00 -0.092 N ATOM 11 H LIG 1 5.454 -4.201 0.749 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 N LIG 1 4.518 -5.927 0.038 0.00 0.00 +0.007 NA ATOM 13 H LIG 1 4.128 -6.069 -0.892 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 5.451 -6.336 0.018 0.00 0.00 +0.000 HD ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.465 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.268 0.020 4.038 0.00 0.00 +0.291 C BRANCH 16 17 ATOM 17 C LIG 1 -1.518 0.657 4.571 0.00 0.00 +0.270 A ATOM 18 O LIG 1 -1.580 2.016 4.531 0.00 0.00 -0.420 OA ATOM 19 C LIG 1 -2.808 2.237 5.075 0.00 0.00 +0.227 A ATOM 20 N LIG 1 -3.438 1.136 5.414 0.00 0.00 -0.112 NA ATOM 21 C LIG 1 -3.236 3.636 5.197 0.00 0.00 +0.097 C ATOM 22 N LIG 1 -2.589 0.097 5.082 0.00 0.00 -0.108 NA ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 6 ENDMDL MODEL 3909 REMARK Name = DCSD005192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.807 0.973 -4.640 0.00 0.00 +0.223 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -2.987 1.711 -4.349 0.00 0.00 -0.474 OA BRANCH 2 6 ATOM 3 C LIG 1 -2.528 5.815 -3.849 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -3.039 5.044 -2.805 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -3.196 3.668 -2.966 0.00 0.00 +0.090 A ATOM 6 C LIG 1 -2.842 3.062 -4.172 0.00 0.00 +0.143 A ATOM 7 C LIG 1 -2.330 3.833 -5.216 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -2.173 5.209 -5.054 0.00 0.00 +0.003 A BRANCH 5 9 ATOM 9 C LIG 1 -3.732 2.882 -1.863 0.00 0.00 +0.285 C ATOM 10 O LIG 1 -4.413 1.859 -2.038 0.00 0.00 -0.267 OA ATOM 11 N LIG 1 -3.459 3.360 -0.580 0.00 0.00 -0.089 N ATOM 12 H LIG 1 -2.900 4.197 -0.455 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 N LIG 1 -3.955 2.683 0.519 0.00 0.00 +0.007 NA ATOM 14 H LIG 1 -4.856 2.293 0.242 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -4.159 3.384 1.229 0.00 0.00 +0.000 HD ENDBRANCH 11 13 ENDBRANCH 5 9 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 -1.950 -0.439 -4.100 0.00 0.00 +0.120 C BRANCH 16 17 ATOM 17 N LIG 1 -2.114 -0.395 -2.648 0.00 0.00 -0.267 NA ATOM 18 C LIG 1 -2.742 -1.632 -2.161 0.00 0.00 +0.094 C ATOM 19 C LIG 1 -2.951 -1.575 -0.648 0.00 0.00 +0.114 C ATOM 20 N LIG 1 -1.705 -1.262 0.046 0.00 0.00 -0.243 N ATOM 21 C LIG 1 -0.983 -0.097 -0.470 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -1.336 -1.967 1.194 0.00 0.00 +0.405 C ATOM 23 O LIG 1 -1.940 -2.945 1.631 0.00 0.00 -0.226 OA ATOM 24 C LIG 1 -0.817 -0.181 -1.988 0.00 0.00 +0.094 C BRANCH 22 25 ATOM 25 O LIG 1 -0.218 -1.449 1.794 0.00 0.00 -0.442 OA BRANCH 25 26 ATOM 26 C LIG 1 0.226 -2.115 2.982 0.00 0.00 +0.138 C ATOM 27 C LIG 1 -0.887 -2.042 4.026 0.00 0.00 +0.044 C ATOM 28 C LIG 1 1.475 -1.388 3.477 0.00 0.00 +0.044 C ATOM 29 C LIG 1 0.552 -3.567 2.633 0.00 0.00 +0.044 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 8 ENDMDL MODEL 3910 REMARK Name = DCSD005193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.912 1.297 0.175 0.00 0.00 +0.023 C ATOM 2 C LIG 1 1.505 0.032 0.353 0.00 0.00 +0.047 C ATOM 3 C LIG 1 0.188 -0.270 -0.317 0.00 0.00 +0.154 C ATOM 4 N LIG 1 -0.151 1.077 -0.791 0.00 0.00 -0.227 N ATOM 5 C LIG 1 -1.452 1.429 -1.562 0.00 0.00 +0.422 C ATOM 6 O LIG 1 -1.606 2.592 -1.898 0.00 0.00 -0.223 OA ATOM 7 N LIG 1 -0.777 -0.876 0.602 0.00 0.00 -0.216 NA ATOM 8 C LIG 1 -0.261 -1.664 1.490 0.00 0.00 +0.141 C ATOM 9 CL LIG 1 -1.397 -2.484 2.505 0.00 0.00 -0.061 Cl ATOM 10 C LIG 1 1.200 -1.908 1.708 0.00 0.00 +0.042 C ATOM 11 C LIG 1 2.044 -1.017 1.170 0.00 0.00 +0.063 C ATOM 12 CL LIG 1 3.739 -1.117 1.443 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 0.793 1.903 -0.554 0.00 0.00 +0.087 C ENDROOT BRANCH 5 14 ATOM 14 O LIG 1 -2.279 0.375 -1.776 0.00 0.00 -0.440 OA BRANCH 14 15 ATOM 15 C LIG 1 -3.482 0.679 -2.487 0.00 0.00 +0.138 C ATOM 16 C LIG 1 -4.280 1.701 -1.678 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -4.270 -0.621 -2.635 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -3.108 1.240 -3.858 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 3911 REMARK Name = DCSD005194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.330 -3.471 5.878 0.00 0.00 -0.214 N ATOM 2 N LIG 1 -3.637 -3.882 6.358 0.00 0.00 -0.162 N ATOM 3 H LIG 1 -3.782 -4.784 6.793 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -4.579 -2.895 6.131 0.00 0.00 +0.123 A ATOM 5 C LIG 1 -3.914 -1.831 5.505 0.00 0.00 +0.059 A ATOM 6 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.161 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.204 -5.768 6.104 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.211 -5.919 7.072 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -0.957 -5.160 6.997 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -1.132 -4.250 5.954 0.00 0.00 +0.084 A ATOM 11 C LIG 1 -0.139 -4.100 4.986 0.00 0.00 +0.019 A ATOM 12 C LIG 1 1.029 -4.858 5.061 0.00 0.00 +0.002 A ENDBRANCH 1 10 BRANCH 6 13 ATOM 13 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.123 N ATOM 14 H LIG 1 -0.615 -1.741 4.718 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -1.739 -0.102 4.242 0.00 0.00 +0.426 C ATOM 16 O LIG 1 -2.776 0.547 4.187 0.00 0.00 -0.224 OA BRANCH 15 17 ATOM 17 O LIG 1 -0.536 0.355 3.767 0.00 0.00 -0.441 OA BRANCH 17 18 ATOM 18 C LIG 1 -0.543 1.659 3.186 0.00 0.00 +0.138 C ATOM 19 C LIG 1 -1.496 1.656 1.992 0.00 0.00 +0.044 C ATOM 20 C LIG 1 0.883 1.969 2.734 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -1.000 2.661 4.245 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 6 13 TORSDOF 4 ENDMDL MODEL 3912 REMARK Name = DCSD005195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.274 0.895 -1.292 0.00 0.00 +0.397 C ATOM 2 O LIG 1 -0.205 1.916 -1.760 0.00 0.00 -0.238 OA ATOM 3 N LIG 1 1.301 0.148 -1.788 0.00 0.00 +0.031 N ATOM 4 H LIG 1 1.819 0.345 -2.636 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.510 -0.892 -0.965 0.00 0.00 +0.341 C ATOM 6 N LIG 1 0.744 -0.980 0.076 0.00 0.00 -0.061 NA ATOM 7 C LIG 1 2.587 -1.872 -1.279 0.00 0.00 +0.134 C ATOM 8 C LIG 1 -0.171 0.195 -0.017 0.00 0.00 +0.283 C ATOM 9 C LIG 1 0.033 1.103 1.201 0.00 0.00 +0.149 C ATOM 10 N LIG 1 -0.455 0.482 2.435 0.00 0.00 -0.213 NA ATOM 11 H LIG 1 -0.321 1.130 3.211 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 -1.872 0.136 2.336 0.00 0.00 +0.089 C ATOM 13 C LIG 1 -2.128 -0.842 1.191 0.00 0.00 +0.024 C ATOM 14 C LIG 1 -1.617 -0.290 -0.138 0.00 0.00 +0.064 C ENDROOT TORSDOF 0 ENDMDL MODEL 3913 REMARK Name = DCSD005196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.021 -1.448 2.729 0.00 0.00 +0.001 A ATOM 2 C LIG 1 4.761 -1.739 2.208 0.00 0.00 +0.016 A ATOM 3 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.065 A ATOM 4 C LIG 1 3.819 0.099 3.462 0.00 0.00 +0.119 A ATOM 5 C LIG 1 5.080 0.390 3.983 0.00 0.00 +0.020 A ATOM 6 C LIG 1 6.181 -0.383 3.616 0.00 0.00 +0.001 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.304 N ATOM 8 C LIG 1 1.813 -2.596 2.291 0.00 0.00 +0.110 C ATOM 9 C LIG 1 0.301 -2.556 2.069 0.00 0.00 +0.110 C ATOM 10 N LIG 1 -0.031 -2.021 0.750 0.00 0.00 -0.214 NA ATOM 11 H LIG 1 -1.045 -2.003 0.640 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.494 -0.664 0.610 0.00 0.00 +0.110 C ATOM 13 C LIG 1 2.013 -0.634 0.777 0.00 0.00 +0.110 C ENDBRANCH 3 7 BRANCH 4 14 ATOM 14 S LIG 1 2.461 1.094 3.947 0.00 0.00 +0.012 S ATOM 15 O LIG 1 1.665 1.403 2.769 0.00 0.00 -0.169 OA ATOM 16 O LIG 1 2.975 2.170 4.779 0.00 0.00 -0.169 OA ATOM 17 C LIG 1 1.481 0.024 4.973 0.00 0.00 +0.182 C ENDBRANCH 4 14 TORSDOF 2 ENDMDL MODEL 3914 REMARK Name = DCSD005197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.021 -1.448 2.741 0.00 0.00 +0.001 A ATOM 2 C LIG 1 4.761 -1.742 2.218 0.00 0.00 +0.016 A ATOM 3 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.065 A ATOM 4 C LIG 1 3.816 0.106 3.454 0.00 0.00 +0.104 A ATOM 5 C LIG 1 5.075 0.400 3.977 0.00 0.00 +0.019 A ATOM 6 C LIG 1 6.178 -0.377 3.620 0.00 0.00 +0.002 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.303 N ATOM 8 C LIG 1 1.520 -2.207 2.750 0.00 0.00 +0.110 C ATOM 9 C LIG 1 0.073 -2.024 2.295 0.00 0.00 +0.110 C ATOM 10 N LIG 1 -0.046 -2.119 0.841 0.00 0.00 -0.214 NA ATOM 11 H LIG 1 -1.021 -1.985 0.573 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.775 -1.092 0.201 0.00 0.00 +0.110 C ATOM 13 C LIG 1 2.248 -1.241 0.578 0.00 0.00 +0.110 C ENDBRANCH 3 7 BRANCH 4 14 ATOM 14 N LIG 1 2.700 0.915 3.837 0.00 0.00 -0.099 N ATOM 15 H LIG 1 1.798 0.414 3.843 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 S LIG 1 2.625 2.527 3.239 0.00 0.00 +0.075 S ATOM 17 O LIG 1 3.950 3.104 3.130 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 1.571 3.228 3.948 0.00 0.00 -0.153 OA ATOM 19 C LIG 1 2.024 2.224 1.592 0.00 0.00 +0.202 C ENDBRANCH 14 16 ENDBRANCH 4 14 TORSDOF 3 ENDMDL MODEL 3915 REMARK Name = DCSD005198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.468 -0.251 0.548 0.00 0.00 +0.029 C ATOM 2 C LIG 1 -0.595 1.004 0.713 0.00 0.00 +0.093 C ATOM 3 O LIG 1 0.803 0.697 0.668 0.00 0.00 -0.363 OA ATOM 4 C LIG 1 1.311 -0.175 -0.348 0.00 0.00 +0.093 C ATOM 5 C LIG 1 2.701 -0.601 0.160 0.00 0.00 +0.030 C ATOM 6 C LIG 1 1.519 0.565 -1.675 0.00 0.00 +0.030 C ATOM 7 C LIG 1 0.443 -1.434 -0.517 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -0.964 2.101 -0.293 0.00 0.00 +0.030 C ATOM 9 C LIG 1 -0.825 1.581 2.122 0.00 0.00 +0.030 C ATOM 10 C LIG 1 -1.045 -1.104 -0.649 0.00 0.00 +0.024 C ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 -1.880 -2.381 -0.729 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 N LIG 1 -1.474 -3.152 -1.855 0.00 0.00 -0.131 NA ATOM 13 H LIG 1 -1.659 -4.149 -1.879 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -1.189 -2.686 -2.711 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 10 11 TORSDOF 2 ENDMDL MODEL 3916 REMARK Name = DCSD005199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.875 0.290 -1.275 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -1.214 -0.880 -1.297 0.00 0.00 +0.083 A ATOM 3 N LIG 1 -0.088 -1.016 -0.513 0.00 0.00 -0.270 N ATOM 4 C LIG 1 0.445 0.104 0.379 0.00 0.00 +0.177 A ATOM 5 N LIG 1 1.508 -0.274 1.008 0.00 0.00 -0.128 NA ATOM 6 N LIG 1 1.815 -1.672 0.621 0.00 0.00 -0.125 NA ATOM 7 C LIG 1 -0.333 1.360 0.350 0.00 0.00 +0.071 A ATOM 8 BR LIG 1 0.237 2.779 1.401 0.00 0.00 -0.046 Br ATOM 9 C LIG 1 0.928 -2.096 -0.230 0.00 0.00 +0.207 A ATOM 10 C LIG 1 -1.422 1.405 -0.445 0.00 0.00 +0.011 A ENDROOT TORSDOF 0 ENDMDL MODEL 3917 REMARK Name = DCSD005200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.052 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.222 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.210 NA ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.102 A ATOM 5 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.079 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 0.953 -2.085 4.648 0.00 0.00 -0.456 OA ATOM 8 C LIG 1 -0.035 -2.993 5.121 0.00 0.00 +0.254 C ENDBRANCH 2 7 BRANCH 6 9 ATOM 9 C LIG 1 2.306 0.879 1.035 0.00 0.00 +0.341 C ATOM 10 O LIG 1 3.485 0.628 0.756 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 1.702 2.083 0.801 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 2.505 3.101 0.194 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 6 9 BRANCH 1 13 ATOM 13 C LIG 1 2.887 -0.270 3.658 0.00 0.00 +0.137 C BRANCH 13 14 ATOM 14 C LIG 1 2.756 1.061 4.271 0.00 0.00 +0.078 C ATOM 15 N LIG 1 2.653 2.111 4.754 0.00 0.00 -0.196 NA ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 3918 REMARK Name = DCSD005201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.027 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.078 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.039 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.221 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.210 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.102 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.306 0.879 1.035 0.00 0.00 +0.341 C ATOM 8 O LIG 1 3.485 0.628 0.756 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 1.702 2.083 0.801 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 2.505 3.101 0.194 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 4 11 ATOM 11 O LIG 1 0.953 -2.085 4.648 0.00 0.00 -0.456 OA ATOM 12 C LIG 1 -0.035 -2.993 5.121 0.00 0.00 +0.254 C ENDBRANCH 4 11 BRANCH 3 13 ATOM 13 C LIG 1 2.887 -0.270 3.658 0.00 0.00 +0.052 C BRANCH 13 14 ATOM 14 C LIG 1 3.964 -1.361 3.617 0.00 0.00 +0.114 C BRANCH 14 15 ATOM 15 N LIG 1 5.135 -1.002 4.372 0.00 0.00 -0.131 NA ATOM 16 H LIG 1 5.024 -0.505 5.242 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 6.019 -1.422 4.136 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 3919 REMARK Name = DCSD005203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.288 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.089 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.021 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.039 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.145 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.074 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.011 -2.211 -0.073 0.00 0.00 -0.128 N ATOM 8 H LIG 1 4.724 -2.675 0.453 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.008 -2.231 -1.073 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.451 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.011 0.878 3.706 0.00 0.00 +0.172 A ATOM 12 C LIG 1 -0.515 0.544 4.963 0.00 0.00 +0.175 A ATOM 13 F LIG 1 -1.270 -0.553 5.119 0.00 0.00 -0.201 F ATOM 14 C LIG 1 -0.235 1.353 6.064 0.00 0.00 -0.074 A ATOM 15 C LIG 1 0.548 2.496 5.909 0.00 0.00 +0.037 A ATOM 16 BR LIG 1 0.928 3.592 7.401 0.00 0.00 -0.049 Br ATOM 17 C LIG 1 1.052 2.830 4.652 0.00 0.00 -0.010 A ATOM 18 C LIG 1 0.772 2.021 3.550 0.00 0.00 +0.020 A ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 3920 REMARK Name = DCSD005204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.118 2.229 0.903 0.00 0.00 +0.023 A ATOM 2 N LIG 1 0.715 3.091 1.872 0.00 0.00 -0.294 N ATOM 3 H LIG 1 0.707 2.988 2.880 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 0.277 4.228 1.314 0.00 0.00 -0.218 NA ATOM 5 N LIG 1 0.419 4.046 0.006 0.00 0.00 -0.218 NA ATOM 6 N LIG 1 0.942 2.802 -0.266 0.00 0.00 -0.294 NA ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.667 0.853 1.203 0.00 0.00 +0.026 C ATOM 8 C LIG 1 3.097 0.657 0.690 0.00 0.00 +0.086 C ATOM 9 N LIG 1 3.159 -0.769 0.371 0.00 0.00 -0.218 NA ATOM 10 H LIG 1 3.220 -1.295 1.244 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 1.878 -1.067 -0.264 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.871 -0.309 0.587 0.00 0.00 +0.018 C ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 3921 REMARK Name = DCSD005205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.660 1.532 1.452 0.00 0.00 -0.269 A ATOM 2 C LIG 1 -2.102 2.477 0.610 0.00 0.00 -0.092 A ATOM 3 C LIG 1 -0.985 2.140 -0.152 0.00 0.00 +0.155 A ATOM 4 F LIG 1 -0.456 3.082 -0.950 0.00 0.00 -0.203 F ATOM 5 C LIG 1 -0.394 0.857 -0.096 0.00 0.00 +0.097 A ATOM 6 N LIG 1 0.747 0.725 -0.921 0.00 0.00 -0.176 N ATOM 7 H LIG 1 0.889 1.526 -1.535 0.00 0.00 +0.155 HD ATOM 8 C LIG 1 1.703 -0.245 -1.075 0.00 0.00 +0.263 C ATOM 9 O LIG 1 2.599 -0.077 -1.912 0.00 0.00 -0.271 OA ATOM 10 C LIG 1 1.696 -1.462 -0.174 0.00 0.00 +0.200 C ATOM 11 C LIG 1 0.338 -2.142 -0.175 0.00 0.00 +0.236 C ATOM 12 C LIG 1 -0.552 -1.546 0.900 0.00 0.00 +0.117 C ATOM 13 C LIG 1 -0.980 -0.114 0.728 0.00 0.00 -0.005 A ATOM 14 C LIG 1 -2.104 0.256 1.508 0.00 0.00 -0.206 A ENDROOT BRANCH 10 15 ATOM 15 N LIG 1 2.695 -2.401 -0.694 0.00 0.00 -0.123 NA ATOM 16 H LIG 1 3.512 -2.022 -1.114 0.00 0.00 -0.005 HD ATOM 17 H LIG 1 2.616 -3.355 -0.427 0.00 0.00 +0.097 HD ENDBRANCH 10 15 TORSDOF 1 ENDMDL MODEL 3922 REMARK Name = DCSD005206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.033 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.136 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.037 A ATOM 4 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.076 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 3.900 -2.237 2.689 0.00 0.00 -0.472 OA ATOM 8 C LIG 1 4.961 -2.798 1.918 0.00 0.00 +0.253 C ENDBRANCH 2 7 BRANCH 6 9 ATOM 9 C LIG 1 -0.376 0.122 2.631 0.00 0.00 +0.341 C ATOM 10 O LIG 1 -0.293 1.061 3.431 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -1.550 -0.477 2.268 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 -2.746 0.034 2.866 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 6 9 BRANCH 1 13 ATOM 13 C LIG 1 1.763 -1.105 4.171 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 C LIG 1 0.822 -2.131 4.643 0.00 0.00 +0.078 C ATOM 15 N LIG 1 0.080 -2.939 5.020 0.00 0.00 -0.196 NA ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 3923 REMARK Name = DCSD005207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.163 -2.134 0.528 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.282 -2.109 0.395 0.00 0.00 +0.007 C ATOM 3 C LIG 1 0.954 -0.945 0.381 0.00 0.00 +0.081 C ATOM 4 C LIG 1 0.242 0.360 0.532 0.00 0.00 +0.022 C ATOM 5 C LIG 1 -1.178 0.179 -0.006 0.00 0.00 +0.081 C ATOM 6 N LIG 1 -1.617 1.111 -0.796 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 -0.527 1.909 -1.002 0.00 0.00 +0.095 C ATOM 8 C LIG 1 0.577 1.521 -0.352 0.00 0.00 -0.001 C ATOM 9 C LIG 1 1.894 2.205 -0.370 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -1.924 -1.046 0.342 0.00 0.00 +0.019 C ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 2.460 -1.051 0.348 0.00 0.00 +0.388 C ATOM 12 O LIG 1 3.060 -0.519 1.327 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 2.937 -1.659 -0.653 0.00 0.00 -0.241 OA ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 3924 REMARK Name = DCSD005208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.053 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.064 A ATOM 4 CL LIG 1 4.139 -2.379 2.931 0.00 0.00 -0.082 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.053 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.197 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.027 -2.218 -0.139 0.00 0.00 +0.235 C ATOM 9 O LIG 1 3.877 -3.132 -0.951 0.00 0.00 -0.283 OA ENDBRANCH 2 8 BRANCH 6 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.286 OA ATOM 11 H LIG 1 -0.176 -0.019 3.571 0.00 0.00 +0.000 HD ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 3925 REMARK Name = DCSD005209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.108 1.056 -0.059 0.00 0.00 +0.166 C ATOM 2 C LIG 1 0.661 0.538 1.274 0.00 0.00 +0.111 C ATOM 3 N LIG 1 1.483 -0.664 1.100 0.00 0.00 -0.216 NA ATOM 4 H LIG 1 1.841 -0.956 2.010 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.686 -1.751 0.528 0.00 0.00 +0.097 C ATOM 6 C LIG 1 0.132 -1.391 -0.845 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -0.611 -0.073 -0.785 0.00 0.00 +0.167 C ATOM 8 O LIG 1 -1.675 0.083 -1.383 0.00 0.00 -0.295 OA ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -0.784 2.203 0.170 0.00 0.00 +0.081 C ATOM 10 N LIG 1 -1.487 3.107 0.350 0.00 0.00 -0.195 NA ENDBRANCH 1 9 TORSDOF 1 ENDMDL MODEL 3926 REMARK Name = DCSD005210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.070 A ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 4 BR LIG 1 1.742 -1.108 4.565 0.00 0.00 -0.049 Br ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.025 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.090 A ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.028 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 4.012 -2.210 -0.073 0.00 0.00 -0.128 N ATOM 9 H LIG 1 4.724 -2.674 0.454 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 4.008 -2.230 -1.073 0.00 0.00 +0.000 HD ENDBRANCH 6 8 BRANCH 1 11 ATOM 11 C LIG 1 -0.255 0.145 -0.177 0.00 0.00 +0.101 C ATOM 12 N LIG 1 -1.117 0.640 -0.777 0.00 0.00 -0.191 NA ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 3927 REMARK Name = DCSD005211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.369 1.293 0.871 0.00 0.00 +0.317 C ATOM 2 O LIG 1 1.010 0.303 -0.001 0.00 0.00 -0.456 OA ATOM 3 C LIG 1 -0.424 0.261 -0.142 0.00 0.00 +0.139 C ATOM 4 C LIG 1 -0.987 -0.831 0.785 0.00 0.00 +0.059 C ATOM 5 C LIG 1 -0.593 -2.232 0.311 0.00 0.00 +0.092 C ATOM 6 N LIG 1 -1.003 -2.463 -1.073 0.00 0.00 -0.218 NA ATOM 7 H LIG 1 -2.018 -2.384 -1.135 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.396 -1.488 -1.978 0.00 0.00 +0.092 C ATOM 9 C LIG 1 -0.779 -0.056 -1.599 0.00 0.00 +0.059 C ATOM 10 C LIG 1 -0.862 1.659 0.263 0.00 0.00 +0.052 C ATOM 11 O LIG 1 2.511 1.504 1.249 0.00 0.00 -0.250 OA ATOM 12 C LIG 1 0.152 2.049 1.313 0.00 0.00 +0.113 C ENDROOT TORSDOF 0 ENDMDL MODEL 3928 REMARK Name = DCSD005212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.905 -1.617 -0.626 0.00 0.00 +0.019 C ATOM 2 C LIG 1 0.512 -1.354 -0.351 0.00 0.00 +0.077 C ATOM 3 N LIG 1 0.992 -0.235 0.062 0.00 0.00 -0.300 N ATOM 4 C LIG 1 -0.035 0.970 0.297 0.00 0.00 +0.166 C ATOM 5 N LIG 1 0.333 2.139 0.711 0.00 0.00 -0.129 NA ATOM 6 H LIG 1 1.347 2.140 0.849 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -1.503 0.729 0.023 0.00 0.00 +0.039 C ATOM 8 C LIG 1 -1.809 -0.650 -0.448 0.00 0.00 +0.005 C ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 2.415 0.019 0.333 0.00 0.00 +0.222 C BRANCH 9 10 ATOM 10 C LIG 1 2.674 -0.305 1.796 0.00 0.00 +0.388 C ATOM 11 O LIG 1 3.149 0.644 2.481 0.00 0.00 -0.243 OA ATOM 12 O LIG 1 2.397 -1.489 2.141 0.00 0.00 -0.243 OA ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 2 ENDMDL MODEL 3929 REMARK Name = DCSD005213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.637 4.800 -0.850 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -1.483 5.885 -0.624 0.00 0.00 +0.069 A ATOM 3 C LIG 1 -2.257 5.937 0.536 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.184 4.903 1.470 0.00 0.00 +0.071 A ATOM 5 C LIG 1 -1.338 3.818 1.244 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.564 3.766 0.084 0.00 0.00 -0.003 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.577 7.004 -1.609 0.00 0.00 +0.418 C ATOM 8 F LIG 1 -1.997 6.585 -2.837 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -0.390 7.642 -1.823 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -2.450 7.986 -1.237 0.00 0.00 -0.166 F ENDBRANCH 2 7 BRANCH 4 11 ATOM 11 C LIG 1 -3.010 4.959 2.710 0.00 0.00 +0.419 C ATOM 12 F LIG 1 -4.349 5.008 2.447 0.00 0.00 -0.166 F ATOM 13 F LIG 1 -2.751 6.048 3.492 0.00 0.00 -0.166 F ATOM 14 F LIG 1 -2.837 3.882 3.532 0.00 0.00 -0.166 F ENDBRANCH 4 11 BRANCH 1 15 ATOM 15 C LIG 1 0.206 4.722 -2.090 0.00 0.00 +0.125 C BRANCH 15 21 ATOM 16 C LIG 1 4.884 4.007 -0.855 0.00 0.00 +0.066 A ATOM 17 C LIG 1 3.616 3.663 -1.288 0.00 0.00 +0.010 A ATOM 18 C LIG 1 3.086 2.324 -1.688 0.00 0.00 +0.114 C ATOM 19 C LIG 1 1.632 2.634 -2.057 0.00 0.00 +0.234 C ATOM 20 O LIG 1 0.823 1.804 -2.445 0.00 0.00 -0.274 OA ATOM 21 N LIG 1 1.439 4.008 -1.861 0.00 0.00 -0.254 N ATOM 22 C LIG 1 2.612 4.624 -1.405 0.00 0.00 +0.051 A ATOM 23 C LIG 1 2.837 5.954 -1.095 0.00 0.00 +0.015 A ATOM 24 C LIG 1 4.114 6.310 -0.657 0.00 0.00 +0.002 A ATOM 25 C LIG 1 5.129 5.345 -0.538 0.00 0.00 +0.010 A BRANCH 16 26 ATOM 26 C LIG 1 5.922 3.035 -0.731 0.00 0.00 +0.100 C ATOM 27 N LIG 1 6.766 2.245 -0.630 0.00 0.00 -0.191 NA ENDBRANCH 16 26 ENDBRANCH 15 21 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 3930 REMARK Name = DCSD005214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.869 -0.872 -2.423 0.00 0.00 +0.005 A ATOM 2 C LIG 1 0.321 -1.627 -2.045 0.00 0.00 +0.019 A ATOM 3 C LIG 1 0.940 -1.412 -0.872 0.00 0.00 +0.078 A ATOM 4 N LIG 1 0.436 -0.444 -0.015 0.00 0.00 -0.297 N ATOM 5 C LIG 1 0.878 -0.063 1.306 0.00 0.00 +0.200 C ATOM 6 CL LIG 1 0.531 -1.354 2.475 0.00 0.00 -0.087 Cl ATOM 7 C LIG 1 -0.022 1.173 1.567 0.00 0.00 +0.197 C ATOM 8 BR LIG 1 1.073 2.802 1.520 0.00 0.00 -0.051 Br ATOM 9 N LIG 1 -1.085 1.294 0.518 0.00 0.00 -0.241 NA ATOM 10 C LIG 1 -0.784 0.412 -0.369 0.00 0.00 +0.141 A ATOM 11 C LIG 1 -1.420 0.091 -1.661 0.00 0.00 +0.037 A ENDROOT TORSDOF 0 ENDMDL MODEL 3931 REMARK Name = DCSD005215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.610 -1.254 -0.065 0.00 0.00 +0.070 C ATOM 2 C LIG 1 0.613 0.080 0.002 0.00 0.00 +0.029 C ATOM 3 C LIG 1 -0.655 0.839 0.044 0.00 0.00 +0.082 C ATOM 4 N LIG 1 -0.451 2.130 0.108 0.00 0.00 -0.244 NA ATOM 5 C LIG 1 0.932 2.252 0.109 0.00 0.00 +0.099 C ATOM 6 C LIG 1 -1.992 0.159 0.015 0.00 0.00 +0.019 C ATOM 7 C LIG 1 -1.838 -1.334 -0.060 0.00 0.00 +0.002 C ATOM 8 C LIG 1 1.614 1.097 0.049 0.00 0.00 +0.023 C ATOM 9 C LIG 1 -0.654 -1.969 -0.096 0.00 0.00 +0.010 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.821 -2.000 -0.106 0.00 0.00 +0.101 C ATOM 11 N LIG 1 2.808 -2.608 -0.140 0.00 0.00 -0.191 NA ENDBRANCH 1 10 TORSDOF 1 ENDMDL MODEL 3932 REMARK Name = DCSD005216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.918 -1.924 -0.588 0.00 0.00 +0.022 C ATOM 2 C LIG 1 1.075 -2.450 0.857 0.00 0.00 +0.004 C ATOM 3 C LIG 1 2.197 -2.287 -1.398 0.00 0.00 +0.023 C ATOM 4 C LIG 1 2.233 -1.601 -2.766 0.00 0.00 +0.089 C ATOM 5 N LIG 1 2.181 -0.147 -2.628 0.00 0.00 -0.218 NA ATOM 6 H LIG 1 2.197 0.282 -3.553 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 0.984 0.286 -1.912 0.00 0.00 +0.089 C ATOM 8 C LIG 1 0.886 -0.368 -0.529 0.00 0.00 +0.023 C ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -2.644 -3.767 -2.228 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.405 -4.390 -2.377 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -0.259 -3.796 -1.849 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -0.351 -2.580 -1.172 0.00 0.00 -0.023 A ATOM 13 C LIG 1 -1.590 -1.957 -1.023 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -2.737 -2.551 -1.551 0.00 0.00 -0.000 A ENDBRANCH 1 12 TORSDOF 1 ENDMDL MODEL 3933 REMARK Name = DCSD005217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.633 3.689 -0.547 0.00 0.00 +0.136 A ATOM 2 N LIG 1 -3.989 4.681 -1.439 0.00 0.00 -0.238 NA ATOM 3 C LIG 1 -3.093 5.003 -2.322 0.00 0.00 +0.118 A ATOM 4 C LIG 1 -1.747 4.344 -2.380 0.00 0.00 +0.102 A ATOM 5 N LIG 1 -1.471 3.434 -1.530 0.00 0.00 -0.285 N ATOM 6 C LIG 1 -0.452 2.703 -1.315 0.00 0.00 +0.102 A ATOM 7 C LIG 1 -0.787 1.831 -0.152 0.00 0.00 +0.124 A ATOM 8 N LIG 1 -1.990 2.081 0.276 0.00 0.00 -0.223 NA ATOM 9 C LIG 1 -2.438 3.080 -0.570 0.00 0.00 +0.167 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 0.186 0.837 0.382 0.00 0.00 +0.179 C ATOM 11 N LIG 1 0.950 1.507 1.422 0.00 0.00 -0.045 NA ATOM 12 H LIG 1 1.890 1.115 1.475 0.00 0.00 +0.000 HD ATOM 13 O LIG 1 0.392 0.948 2.653 0.00 0.00 -0.240 OA ATOM 14 N LIG 1 -0.342 -0.222 2.399 0.00 0.00 -0.030 NA ATOM 15 C LIG 1 -0.448 -0.301 1.113 0.00 0.00 +0.233 C BRANCH 15 16 ATOM 16 N LIG 1 -1.077 -1.286 0.405 0.00 0.00 -0.102 N ATOM 17 H LIG 1 -1.495 -2.038 0.905 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -1.095 -1.219 -0.589 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 7 10 TORSDOF 2 ENDMDL MODEL 3934 REMARK Name = DCSD005218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.020 0.045 -0.647 0.00 0.00 +0.079 A ATOM 2 C LIG 1 -0.452 0.349 0.730 0.00 0.00 +0.165 A ATOM 3 N LIG 1 -1.462 1.207 0.603 0.00 0.00 -0.232 N ATOM 4 N LIG 1 -1.805 1.556 -0.753 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 -2.188 1.767 1.736 0.00 0.00 +0.155 C ATOM 6 N LIG 1 0.198 -0.243 1.718 0.00 0.00 -0.198 N ATOM 7 H LIG 1 -0.083 -0.048 2.673 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 1.282 -1.143 1.405 0.00 0.00 +0.226 A ATOM 9 CL LIG 1 2.095 -1.886 2.718 0.00 0.00 -0.041 Cl ATOM 10 N LIG 1 1.673 -1.420 0.196 0.00 0.00 -0.205 NA ATOM 11 C LIG 1 -0.947 0.863 -1.467 0.00 0.00 +0.084 A ATOM 12 C LIG 1 -0.919 0.905 -2.958 0.00 0.00 +0.054 C ATOM 13 C LIG 1 0.997 -0.804 -0.842 0.00 0.00 +0.145 A ATOM 14 CL LIG 1 1.560 -1.212 -2.424 0.00 0.00 -0.061 Cl ENDROOT TORSDOF 0 ENDMDL MODEL 3935 REMARK Name = DCSD005219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.410 -0.131 -0.881 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -5.200 -1.052 -0.503 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -4.558 0.906 -0.525 0.00 0.00 +0.253 C ATOM 4 O LIG 1 -4.604 2.081 -0.879 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -8.766 0.185 -3.364 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -7.994 1.313 -3.089 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -6.876 1.208 -2.261 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -6.530 -0.025 -1.710 0.00 0.00 +0.073 A ATOM 9 C LIG 1 -7.303 -1.154 -1.985 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -8.421 -1.049 -2.813 0.00 0.00 +0.001 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 -3.444 0.433 0.390 0.00 0.00 +0.151 C BRANCH 11 12 ATOM 12 C LIG 1 -2.183 0.025 -0.341 0.00 0.00 +0.160 C ATOM 13 O LIG 1 -2.109 -0.004 -1.569 0.00 0.00 -0.295 OA ATOM 14 C LIG 1 -1.009 -0.365 0.519 0.00 0.00 +0.073 C ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 3936 REMARK Name = DCSD005220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.410 -0.131 -0.881 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -4.498 -0.109 -1.331 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -5.428 -0.263 0.501 0.00 0.00 +0.253 C ATOM 4 O LIG 1 -6.402 -0.287 1.249 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -8.787 0.204 -3.333 0.00 0.00 -0.000 A ATOM 6 C LIG 1 -7.626 -0.387 -3.832 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -6.498 -0.502 -3.020 0.00 0.00 -0.006 A ATOM 8 C LIG 1 -5.268 -1.139 -3.581 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -6.530 -0.025 -1.710 0.00 0.00 +0.069 A ATOM 10 C LIG 1 -7.691 0.566 -1.211 0.00 0.00 +0.016 A ATOM 11 C LIG 1 -8.819 0.680 -2.023 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 -4.028 -0.351 1.079 0.00 0.00 +0.151 C BRANCH 12 13 ATOM 13 C LIG 1 -3.453 0.985 1.498 0.00 0.00 +0.160 C ATOM 14 O LIG 1 -4.038 2.048 1.299 0.00 0.00 -0.295 OA ATOM 15 C LIG 1 -2.102 0.951 2.164 0.00 0.00 +0.073 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 3937 REMARK Name = DCSD005221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -8.649 1.022 -2.209 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -8.781 0.215 -3.340 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -9.984 0.346 -4.212 0.00 0.00 +0.031 C ATOM 4 C LIG 1 -7.788 -0.711 -3.655 0.00 0.00 -0.007 A ATOM 5 C LIG 1 -6.662 -0.832 -2.840 0.00 0.00 -0.007 A ATOM 6 C LIG 1 -5.612 -1.831 -3.204 0.00 0.00 +0.032 C ATOM 7 C LIG 1 -6.530 -0.025 -1.710 0.00 0.00 +0.069 A ATOM 8 C LIG 1 -7.524 0.901 -1.394 0.00 0.00 +0.016 A ENDROOT BRANCH 7 9 ATOM 9 N LIG 1 -5.410 -0.131 -0.881 0.00 0.00 -0.179 N ATOM 10 H LIG 1 -4.537 -0.417 -1.318 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -5.380 0.118 0.485 0.00 0.00 +0.253 C ATOM 12 O LIG 1 -6.298 0.494 1.208 0.00 0.00 -0.273 OA BRANCH 11 13 ATOM 13 C LIG 1 -3.995 -0.095 1.068 0.00 0.00 +0.151 C BRANCH 13 14 ATOM 14 C LIG 1 -3.147 1.158 1.107 0.00 0.00 +0.160 C ATOM 15 O LIG 1 -3.522 2.226 0.625 0.00 0.00 -0.295 OA ATOM 16 C LIG 1 -1.796 1.030 1.760 0.00 0.00 +0.073 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 7 9 TORSDOF 3 ENDMDL MODEL 3938 REMARK Name = DCSD005222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.410 -0.131 -0.881 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -4.702 -0.812 -1.145 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -5.175 0.609 0.271 0.00 0.00 +0.253 C ATOM 4 O LIG 1 -5.872 1.494 0.759 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 -8.657 0.994 -2.234 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -8.766 0.185 -3.365 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -9.961 0.298 -4.250 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -7.757 -0.729 -3.669 0.00 0.00 -0.003 A ATOM 9 C LIG 1 -6.639 -0.834 -2.841 0.00 0.00 +0.016 A ATOM 10 C LIG 1 -6.530 -0.025 -1.710 0.00 0.00 +0.073 A ATOM 11 C LIG 1 -7.539 0.889 -1.406 0.00 0.00 +0.016 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 -3.858 0.234 0.924 0.00 0.00 +0.151 C BRANCH 12 13 ATOM 13 C LIG 1 -2.689 1.086 0.478 0.00 0.00 +0.160 C ATOM 14 O LIG 1 -2.790 1.940 -0.402 0.00 0.00 -0.295 OA ATOM 15 C LIG 1 -1.372 0.823 1.161 0.00 0.00 +0.073 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 3939 REMARK Name = DCSD005223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.410 -0.131 -0.881 0.00 0.00 -0.178 N ATOM 2 H LIG 1 -5.200 -1.052 -0.503 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -4.558 0.906 -0.525 0.00 0.00 +0.253 C ATOM 4 O LIG 1 -4.604 2.081 -0.879 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -7.960 1.363 -3.076 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -6.848 1.223 -2.245 0.00 0.00 +0.018 A ATOM 7 C LIG 1 -6.530 -0.025 -1.710 0.00 0.00 +0.084 A ATOM 8 C LIG 1 -7.324 -1.134 -2.006 0.00 0.00 +0.073 A ATOM 9 CL LIG 1 -6.968 -2.697 -1.362 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -8.435 -0.994 -2.837 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -8.753 0.254 -3.372 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 -3.444 0.433 0.390 0.00 0.00 +0.151 C BRANCH 12 13 ATOM 13 C LIG 1 -2.183 0.025 -0.341 0.00 0.00 +0.160 C ATOM 14 O LIG 1 -2.109 -0.004 -1.569 0.00 0.00 -0.295 OA ATOM 15 C LIG 1 -1.009 -0.365 0.519 0.00 0.00 +0.073 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 3940 REMARK Name = DCSD005224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.410 -0.131 -0.881 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -5.200 -1.052 -0.503 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -4.558 0.906 -0.525 0.00 0.00 +0.253 C ATOM 4 O LIG 1 -4.604 2.081 -0.879 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -7.303 -1.154 -1.985 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -6.530 -0.025 -1.710 0.00 0.00 +0.073 A ATOM 7 C LIG 1 -6.876 1.208 -2.261 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -7.993 1.313 -3.089 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -8.766 0.185 -3.365 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 -10.145 0.315 -4.386 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 -8.420 -1.048 -2.813 0.00 0.00 +0.013 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 -3.444 0.433 0.390 0.00 0.00 +0.151 C BRANCH 12 13 ATOM 13 C LIG 1 -2.183 0.025 -0.341 0.00 0.00 +0.160 C ATOM 14 O LIG 1 -2.109 -0.004 -1.569 0.00 0.00 -0.295 OA ATOM 15 C LIG 1 -1.009 -0.365 0.519 0.00 0.00 +0.073 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 3941 REMARK Name = DCSD005225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.376 -0.039 -3.096 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -6.530 -0.025 -1.710 0.00 0.00 +0.074 A ATOM 3 C LIG 1 -7.803 0.093 -1.151 0.00 0.00 +0.020 A ATOM 4 C LIG 1 -8.921 0.199 -1.978 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -8.766 0.185 -3.364 0.00 0.00 +0.139 A ATOM 6 C LIG 1 -7.494 0.067 -3.923 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -5.410 -0.131 -0.881 0.00 0.00 -0.179 N ATOM 8 H LIG 1 -4.504 -0.216 -1.336 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -5.420 -0.131 0.508 0.00 0.00 +0.253 C ATOM 10 O LIG 1 -6.385 -0.016 1.259 0.00 0.00 -0.273 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.022 -0.263 1.083 0.00 0.00 +0.151 C BRANCH 11 12 ATOM 12 C LIG 1 -3.351 1.063 1.370 0.00 0.00 +0.160 C ATOM 13 O LIG 1 -3.864 2.142 1.075 0.00 0.00 -0.295 OA ATOM 14 C LIG 1 -1.998 0.998 2.029 0.00 0.00 +0.073 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 O LIG 1 -9.857 0.288 -4.171 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 -9.628 0.268 -5.579 0.00 0.00 +0.253 C ENDBRANCH 5 15 TORSDOF 4 ENDMDL MODEL 3942 REMARK Name = DCSD005226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -7.507 -0.184 -3.914 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -6.398 -0.286 -3.073 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -6.530 -0.025 -1.710 0.00 0.00 +0.107 A ATOM 4 C LIG 1 -7.771 0.337 -1.186 0.00 0.00 +0.154 A ATOM 5 C LIG 1 -8.880 0.439 -2.026 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -8.748 0.178 -3.390 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -5.410 -0.131 -0.881 0.00 0.00 -0.176 N ATOM 8 H LIG 1 -5.546 0.067 0.108 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -4.128 -0.481 -1.283 0.00 0.00 +0.253 C ATOM 10 O LIG 1 -3.743 -0.784 -2.409 0.00 0.00 -0.273 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.155 -0.498 -0.118 0.00 0.00 +0.151 C BRANCH 11 12 ATOM 12 C LIG 1 -3.013 -1.852 0.542 0.00 0.00 +0.160 C ATOM 13 O LIG 1 -3.696 -2.822 0.216 0.00 0.00 -0.295 OA ATOM 14 C LIG 1 -1.992 -1.954 1.644 0.00 0.00 +0.073 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 4 15 ATOM 15 O LIG 1 -7.922 0.597 0.144 0.00 0.00 -0.470 OA ATOM 16 C LIG 1 -8.263 -0.504 0.983 0.00 0.00 +0.253 C ENDBRANCH 4 15 TORSDOF 4 ENDMDL MODEL 3943 REMARK Name = DCSD005227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.373 0.445 -3.013 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -7.482 0.558 -3.852 0.00 0.00 +0.151 A ATOM 3 C LIG 1 -8.748 0.200 -3.388 0.00 0.00 +0.095 A ATOM 4 CL LIG 1 -10.135 0.327 -4.404 0.00 0.00 -0.079 Cl ATOM 5 C LIG 1 -8.904 -0.271 -2.084 0.00 0.00 +0.053 A ATOM 6 C LIG 1 -7.796 -0.384 -1.245 0.00 0.00 +0.155 A ATOM 7 C LIG 1 -6.530 -0.025 -1.710 0.00 0.00 +0.110 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 -5.410 -0.131 -0.881 0.00 0.00 -0.176 N ATOM 9 H LIG 1 -5.564 -0.478 0.063 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -4.106 0.194 -1.227 0.00 0.00 +0.253 C ATOM 11 O LIG 1 -3.687 0.603 -2.307 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -3.140 -0.044 -0.081 0.00 0.00 +0.151 C BRANCH 12 13 ATOM 13 C LIG 1 -2.501 -1.416 -0.094 0.00 0.00 +0.160 C ATOM 14 O LIG 1 -2.812 -2.283 -0.910 0.00 0.00 -0.295 OA ATOM 15 C LIG 1 -1.463 -1.679 0.965 0.00 0.00 +0.073 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 8 BRANCH 2 16 ATOM 16 O LIG 1 -7.300 1.021 -5.121 0.00 0.00 -0.470 OA ATOM 17 C LIG 1 -7.027 0.052 -6.131 0.00 0.00 +0.253 C ENDBRANCH 2 16 BRANCH 6 18 ATOM 18 O LIG 1 -7.970 -0.846 0.026 0.00 0.00 -0.470 OA ATOM 19 C LIG 1 -7.866 -2.254 0.222 0.00 0.00 +0.253 C ENDBRANCH 6 18 TORSDOF 5 ENDMDL MODEL 3944 REMARK Name = DCSD005228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.376 -0.039 -3.096 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -6.530 -0.025 -1.710 0.00 0.00 +0.074 A ATOM 3 C LIG 1 -7.803 0.093 -1.151 0.00 0.00 +0.020 A ATOM 4 C LIG 1 -8.921 0.199 -1.978 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -8.766 0.185 -3.364 0.00 0.00 +0.139 A ATOM 6 C LIG 1 -7.494 0.067 -3.923 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -5.410 -0.131 -0.881 0.00 0.00 -0.179 N ATOM 8 H LIG 1 -4.504 -0.216 -1.336 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -5.420 -0.131 0.508 0.00 0.00 +0.253 C ATOM 10 O LIG 1 -6.385 -0.016 1.259 0.00 0.00 -0.273 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.022 -0.263 1.083 0.00 0.00 +0.151 C BRANCH 11 12 ATOM 12 C LIG 1 -3.351 1.063 1.370 0.00 0.00 +0.160 C ATOM 13 O LIG 1 -3.864 2.142 1.075 0.00 0.00 -0.295 OA ATOM 14 C LIG 1 -1.998 0.998 2.029 0.00 0.00 +0.073 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 O LIG 1 -9.857 0.288 -4.171 0.00 0.00 -0.475 OA BRANCH 15 16 ATOM 16 C LIG 1 -9.669 0.910 -5.442 0.00 0.00 +0.205 C ATOM 17 C LIG 1 -10.961 1.578 -5.861 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 5 ENDMDL MODEL 3945 REMARK Name = DCSD005229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.632 -1.451 0.330 0.00 0.00 +0.268 C ATOM 2 O LIG 1 -0.859 -1.732 1.504 0.00 0.00 -0.271 OA ATOM 3 N LIG 1 -0.550 -2.386 -0.677 0.00 0.00 -0.087 N ATOM 4 H LIG 1 -0.665 -3.381 -0.512 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 -0.365 -2.105 -1.634 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -0.426 -0.031 -0.145 0.00 0.00 +0.153 C BRANCH 6 7 ATOM 7 C LIG 1 0.751 0.682 0.486 0.00 0.00 +0.160 C ATOM 8 O LIG 1 1.500 0.138 1.296 0.00 0.00 -0.295 OA ATOM 9 C LIG 1 0.983 2.104 0.046 0.00 0.00 +0.073 C ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 2 ENDMDL MODEL 3946 REMARK Name = DCSD005230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.346 -0.034 -3.092 0.00 0.00 +0.024 A ATOM 2 C LIG 1 -6.530 -0.025 -1.710 0.00 0.00 +0.142 A ATOM 3 C LIG 1 -7.815 0.088 -1.177 0.00 0.00 +0.306 A ATOM 4 C LIG 1 -8.915 0.193 -2.028 0.00 0.00 +0.088 A ATOM 5 C LIG 1 -8.731 0.184 -3.411 0.00 0.00 +0.064 A ATOM 6 CL LIG 1 -10.090 0.314 -4.460 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 -7.447 0.071 -3.943 0.00 0.00 +0.013 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -5.410 -0.131 -0.881 0.00 0.00 -0.173 N ATOM 9 H LIG 1 -5.575 -0.122 0.123 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -4.092 -0.247 -1.302 0.00 0.00 +0.253 C ATOM 11 O LIG 1 -3.666 -0.305 -2.452 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -3.131 -0.341 -0.131 0.00 0.00 +0.151 C BRANCH 12 13 ATOM 13 C LIG 1 -2.823 -1.760 0.297 0.00 0.00 +0.160 C ATOM 14 O LIG 1 -3.376 -2.737 -0.205 0.00 0.00 -0.295 OA ATOM 15 C LIG 1 -1.803 -1.919 1.393 0.00 0.00 +0.073 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 2 8 BRANCH 3 16 ATOM 16 N LIG 1 -8.030 0.101 0.230 0.00 0.00 +0.082 N ATOM 17 O LIG 1 -8.023 1.200 0.832 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 -8.221 -0.987 0.822 0.00 0.00 -0.576 OA ENDBRANCH 3 16 TORSDOF 4 ENDMDL MODEL 3947 REMARK Name = DCSD005231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.216 2.046 0.591 0.00 0.00 +0.151 C ATOM 2 O LIG 1 -0.662 2.435 -0.177 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 0.964 3.001 1.494 0.00 0.00 +0.072 C ATOM 4 C LIG 1 1.045 2.460 2.910 0.00 0.00 +0.072 C ATOM 5 C LIG 1 1.518 1.023 2.914 0.00 0.00 +0.151 C ATOM 6 O LIG 1 2.397 0.635 3.681 0.00 0.00 -0.296 OA ATOM 7 C LIG 1 0.771 0.067 2.011 0.00 0.00 +0.072 C ATOM 8 C LIG 1 0.688 0.609 0.595 0.00 0.00 +0.072 C ENDROOT TORSDOF 0 ENDMDL MODEL 3948 REMARK Name = DCSD005232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.072 -1.824 0.193 0.00 0.00 +0.158 C ATOM 2 O LIG 1 2.189 -1.747 0.705 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 0.145 -2.976 0.503 0.00 0.00 +0.065 C ATOM 4 C LIG 1 -0.556 -3.441 -0.764 0.00 0.00 +0.015 C ATOM 5 C LIG 1 -1.351 -2.311 -1.402 0.00 0.00 +0.065 C ATOM 6 C LIG 1 -0.438 -1.153 -1.730 0.00 0.00 +0.158 C ATOM 7 O LIG 1 -0.553 -0.529 -2.785 0.00 0.00 -0.296 OA ATOM 8 C LIG 1 0.522 -0.704 -0.655 0.00 0.00 +0.129 C ENDROOT TORSDOF 0 ENDMDL MODEL 3949 REMARK Name = DCSD005233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.363 0.069 1.629 0.00 0.00 +0.158 C ATOM 2 O LIG 1 2.182 0.988 1.640 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 0.688 -0.396 2.900 0.00 0.00 +0.065 C ATOM 4 C LIG 1 0.581 -1.930 2.969 0.00 0.00 +0.014 C ATOM 5 C LIG 1 -0.253 -2.312 4.206 0.00 0.00 +0.001 C ATOM 6 C LIG 1 1.979 -2.563 3.116 0.00 0.00 +0.001 C ATOM 7 C LIG 1 -0.127 -2.469 1.712 0.00 0.00 +0.065 C ATOM 8 C LIG 1 0.548 -2.005 0.440 0.00 0.00 +0.158 C ATOM 9 O LIG 1 0.706 -2.768 -0.513 0.00 0.00 -0.296 OA ATOM 10 C LIG 1 0.890 -0.541 0.334 0.00 0.00 +0.129 C ENDROOT TORSDOF 0 ENDMDL MODEL 3950 REMARK Name = DCSD005234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.517 -0.877 -0.618 0.00 0.00 +0.159 C ATOM 2 O LIG 1 1.218 -1.722 -1.159 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 -0.882 -0.528 -1.064 0.00 0.00 +0.073 C ATOM 4 C LIG 1 -1.224 0.765 -0.324 0.00 0.00 +0.073 C ATOM 5 C LIG 1 -0.229 0.845 0.808 0.00 0.00 +0.159 C ATOM 6 O LIG 1 -0.322 1.621 1.750 0.00 0.00 -0.296 OA ATOM 7 C LIG 1 0.922 -0.103 0.607 0.00 0.00 +0.129 C ENDROOT TORSDOF 0 ENDMDL MODEL 3951 REMARK Name = DCSD005235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.010 1.519 3.442 0.00 0.00 -0.179 N ATOM 2 H LIG 1 1.389 1.063 4.107 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.561 2.698 2.855 0.00 0.00 +0.254 C ATOM 4 O LIG 1 2.148 3.387 2.026 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 3.533 -0.324 3.898 0.00 0.00 +0.020 A ATOM 6 C LIG 1 3.244 0.862 3.222 0.00 0.00 +0.074 A ATOM 7 C LIG 1 4.171 1.399 2.330 0.00 0.00 +0.020 A ATOM 8 C LIG 1 5.387 0.751 2.113 0.00 0.00 +0.038 A ATOM 9 C LIG 1 5.676 -0.434 2.789 0.00 0.00 +0.139 A ATOM 10 C LIG 1 4.749 -0.972 3.682 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 6.863 -1.066 2.578 0.00 0.00 -0.475 OA BRANCH 11 12 ATOM 12 C LIG 1 7.458 -0.917 1.290 0.00 0.00 +0.205 C ATOM 13 C LIG 1 8.275 -2.152 0.978 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 14 ATOM 14 C LIG 1 0.171 3.080 3.357 0.00 0.00 +0.156 C BRANCH 14 15 ATOM 15 C LIG 1 -0.810 3.070 2.189 0.00 0.00 +0.110 C ATOM 16 S LIG 1 -2.507 3.490 2.698 0.00 0.00 -0.129 S ATOM 17 C LIG 1 -2.932 2.022 3.681 0.00 0.00 +0.059 C ATOM 18 C LIG 1 -2.841 0.724 2.885 0.00 0.00 +0.023 C ATOM 19 C LIG 1 -1.432 0.354 2.438 0.00 0.00 +0.059 C ATOM 20 S LIG 1 -0.739 1.523 1.231 0.00 0.00 -0.129 S ENDBRANCH 14 15 BRANCH 14 21 ATOM 21 C LIG 1 0.156 4.427 4.075 0.00 0.00 +0.161 C ATOM 22 O LIG 1 -0.030 5.491 3.485 0.00 0.00 -0.295 OA ATOM 23 C LIG 1 0.408 4.400 5.562 0.00 0.00 +0.073 C ENDBRANCH 14 21 ENDBRANCH 3 14 TORSDOF 6 ENDMDL MODEL 3952 REMARK Name = DCSD005236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.333 2.137 3.867 0.00 0.00 -0.179 N ATOM 2 H LIG 1 1.904 2.047 4.785 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.561 2.698 2.855 0.00 0.00 +0.254 C ATOM 4 O LIG 1 1.886 2.880 1.685 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 6.289 0.737 3.596 0.00 0.00 +0.000 A ATOM 6 C LIG 1 5.662 1.277 2.473 0.00 0.00 +0.001 A ATOM 7 C LIG 1 4.350 1.741 2.563 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.665 1.666 3.776 0.00 0.00 +0.073 A ATOM 9 C LIG 1 4.292 1.126 4.899 0.00 0.00 +0.017 A ATOM 10 C LIG 1 5.604 0.662 4.809 0.00 0.00 +0.001 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 0.171 3.080 3.357 0.00 0.00 +0.156 C BRANCH 11 12 ATOM 12 C LIG 1 -0.879 2.267 2.608 0.00 0.00 +0.110 C ATOM 13 S LIG 1 -2.575 2.638 3.160 0.00 0.00 -0.129 S ATOM 14 C LIG 1 -2.540 1.933 4.835 0.00 0.00 +0.059 C ATOM 15 C LIG 1 -2.210 0.444 4.849 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -0.800 0.105 4.381 0.00 0.00 +0.059 C ATOM 17 S LIG 1 -0.522 0.481 2.625 0.00 0.00 -0.129 S ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 C LIG 1 -0.105 4.577 3.237 0.00 0.00 +0.161 C ATOM 19 O LIG 1 -0.596 5.082 2.228 0.00 0.00 -0.295 OA ATOM 20 C LIG 1 0.280 5.429 4.421 0.00 0.00 +0.073 C ENDBRANCH 11 18 ENDBRANCH 3 11 TORSDOF 4 ENDMDL MODEL 3953 REMARK Name = DCSD005237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.171 3.080 3.357 0.00 0.00 +0.139 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.879 2.267 2.608 0.00 0.00 +0.109 C ATOM 3 S LIG 1 -2.166 1.602 3.712 0.00 0.00 -0.129 S ATOM 4 C LIG 1 -1.201 0.377 4.646 0.00 0.00 +0.059 C ATOM 5 C LIG 1 -0.559 -0.681 3.756 0.00 0.00 +0.023 C ATOM 6 C LIG 1 0.515 -0.150 2.815 0.00 0.00 +0.059 C ATOM 7 S LIG 1 -0.142 0.980 1.551 0.00 0.00 -0.129 S ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.541 4.117 4.221 0.00 0.00 +0.160 C ATOM 9 O LIG 1 -1.260 4.990 3.734 0.00 0.00 -0.295 OA ATOM 10 C LIG 1 -0.359 4.005 5.713 0.00 0.00 +0.073 C ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 C LIG 1 1.177 3.705 2.386 0.00 0.00 +0.181 C ATOM 12 O LIG 1 0.832 4.527 1.538 0.00 0.00 -0.291 OA BRANCH 11 16 ATOM 13 C LIG 1 5.309 2.595 2.609 0.00 0.00 +0.000 A ATOM 14 C LIG 1 4.754 2.973 1.387 0.00 0.00 +0.000 A ATOM 15 C LIG 1 3.408 3.334 1.314 0.00 0.00 +0.003 A ATOM 16 C LIG 1 2.619 3.318 2.463 0.00 0.00 +0.035 A ATOM 17 C LIG 1 3.174 2.941 3.686 0.00 0.00 +0.003 A ATOM 18 C LIG 1 4.520 2.579 3.759 0.00 0.00 +0.000 A ENDBRANCH 11 16 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 3954 REMARK Name = DCSD005238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.333 2.137 3.867 0.00 0.00 -0.179 N ATOM 2 H LIG 1 1.904 2.047 4.785 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.561 2.698 2.855 0.00 0.00 +0.254 C ATOM 4 O LIG 1 1.886 2.880 1.685 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 4.292 1.126 4.898 0.00 0.00 +0.020 A ATOM 6 C LIG 1 3.665 1.666 3.776 0.00 0.00 +0.074 A ATOM 7 C LIG 1 4.349 1.742 2.563 0.00 0.00 +0.020 A ATOM 8 C LIG 1 5.662 1.277 2.473 0.00 0.00 +0.038 A ATOM 9 C LIG 1 6.289 0.737 3.595 0.00 0.00 +0.139 A ATOM 10 C LIG 1 5.604 0.662 4.808 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 7.569 0.284 3.507 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 8.150 -0.256 4.693 0.00 0.00 +0.253 C ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 0.171 3.080 3.357 0.00 0.00 +0.156 C BRANCH 13 14 ATOM 14 C LIG 1 -0.879 2.267 2.608 0.00 0.00 +0.110 C ATOM 15 S LIG 1 -2.575 2.638 3.160 0.00 0.00 -0.129 S ATOM 16 C LIG 1 -2.540 1.933 4.835 0.00 0.00 +0.059 C ATOM 17 C LIG 1 -2.210 0.444 4.849 0.00 0.00 +0.023 C ATOM 18 C LIG 1 -0.800 0.105 4.381 0.00 0.00 +0.059 C ATOM 19 S LIG 1 -0.522 0.481 2.625 0.00 0.00 -0.129 S ENDBRANCH 13 14 BRANCH 13 20 ATOM 20 C LIG 1 -0.105 4.577 3.237 0.00 0.00 +0.161 C ATOM 21 O LIG 1 -0.596 5.082 2.228 0.00 0.00 -0.295 OA ATOM 22 C LIG 1 0.280 5.429 4.421 0.00 0.00 +0.073 C ENDBRANCH 13 20 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 3955 REMARK Name = DCSD005239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.171 3.080 3.357 0.00 0.00 +0.135 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.879 2.267 2.608 0.00 0.00 +0.108 C ATOM 3 S LIG 1 -1.201 0.654 3.390 0.00 0.00 -0.129 S ATOM 4 C LIG 1 0.372 -0.194 3.062 0.00 0.00 +0.059 C ATOM 5 C LIG 1 0.697 -0.295 1.576 0.00 0.00 +0.023 C ATOM 6 C LIG 1 0.962 1.042 0.894 0.00 0.00 +0.059 C ATOM 7 S LIG 1 -0.506 2.112 0.832 0.00 0.00 -0.129 S ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.225 3.274 4.818 0.00 0.00 +0.159 C ATOM 9 O LIG 1 -1.397 3.383 5.179 0.00 0.00 -0.296 OA ATOM 10 C LIG 1 0.902 3.355 5.817 0.00 0.00 +0.073 C ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 C LIG 1 0.404 4.400 2.635 0.00 0.00 +0.159 C ATOM 12 O LIG 1 -0.498 5.221 2.466 0.00 0.00 -0.296 OA ATOM 13 C LIG 1 1.792 4.654 2.104 0.00 0.00 +0.073 C ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 3956 REMARK Name = DCSD005240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.183 3.513 2.453 0.00 0.00 -0.236 N ATOM 2 H LIG 1 1.106 3.262 1.464 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 4.526 5.777 3.558 0.00 0.00 +0.000 A ATOM 4 C LIG 1 4.350 5.398 2.227 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.236 4.643 1.859 0.00 0.00 +0.016 A ATOM 6 C LIG 1 2.299 4.268 2.821 0.00 0.00 +0.065 A ATOM 7 C LIG 1 2.475 4.648 4.152 0.00 0.00 +0.016 A ATOM 8 C LIG 1 3.589 5.403 4.520 0.00 0.00 +0.001 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 0.171 3.080 3.357 0.00 0.00 +0.134 C BRANCH 9 10 ATOM 10 C LIG 1 -0.879 2.267 2.608 0.00 0.00 +0.116 C ATOM 11 S LIG 1 -1.605 3.182 1.210 0.00 0.00 -0.128 S ATOM 12 C LIG 1 -2.546 4.457 2.102 0.00 0.00 +0.059 C ATOM 13 C LIG 1 -3.587 3.876 3.051 0.00 0.00 +0.023 C ATOM 14 C LIG 1 -3.006 3.096 4.226 0.00 0.00 +0.059 C ATOM 15 S LIG 1 -2.149 1.577 3.716 0.00 0.00 -0.128 S ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 3957 REMARK Name = DCSD005241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.242 4.538 3.401 0.00 0.00 +0.159 C ATOM 2 O LIG 1 0.039 5.306 2.479 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 0.171 3.080 3.357 0.00 0.00 +0.135 C ATOM 4 C LIG 1 0.411 2.475 4.725 0.00 0.00 +0.159 C ATOM 5 O LIG 1 1.224 1.562 4.882 0.00 0.00 -0.296 OA ATOM 6 C LIG 1 -0.471 2.937 5.864 0.00 0.00 +0.065 C ATOM 7 C LIG 1 -0.611 4.468 5.904 0.00 0.00 +0.014 C ATOM 8 C LIG 1 0.734 5.127 6.266 0.00 0.00 +0.001 C ATOM 9 C LIG 1 -1.637 4.841 6.990 0.00 0.00 +0.001 C ATOM 10 C LIG 1 -1.121 4.986 4.548 0.00 0.00 +0.065 C ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -0.879 2.267 2.608 0.00 0.00 +0.108 C ATOM 12 S LIG 1 -0.514 0.483 2.613 0.00 0.00 -0.129 S ATOM 13 C LIG 1 0.959 0.442 1.549 0.00 0.00 +0.059 C ATOM 14 C LIG 1 0.704 1.005 0.155 0.00 0.00 +0.023 C ATOM 15 C LIG 1 0.386 2.495 0.123 0.00 0.00 +0.059 C ATOM 16 S LIG 1 -1.190 2.904 0.930 0.00 0.00 -0.129 S ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 3958 REMARK Name = DCSD005242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.653 -3.386 0.251 0.00 0.00 +0.042 C ATOM 2 C LIG 1 4.046 -2.229 -0.094 0.00 0.00 +0.003 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.639 -0.275 0.445 0.00 0.00 -0.000 A ATOM 5 C LIG 1 1.560 0.299 1.118 0.00 0.00 -0.004 A ATOM 6 C LIG 1 0.764 -0.483 1.955 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -0.391 0.129 2.673 0.00 0.00 +0.031 C ATOM 8 C LIG 1 1.046 -1.840 2.118 0.00 0.00 -0.004 A ATOM 9 C LIG 1 2.125 -2.413 1.444 0.00 0.00 -0.000 A ENDBRANCH 2 3 BRANCH 1 10 ATOM 10 C LIG 1 5.812 -3.892 -0.537 0.00 0.00 +0.196 C ATOM 11 O LIG 1 6.257 -3.297 -1.512 0.00 0.00 -0.287 OA BRANCH 10 15 ATOM 12 C LIG 1 7.665 -7.515 0.763 0.00 0.00 +0.000 A ATOM 13 C LIG 1 8.420 -6.542 0.109 0.00 0.00 +0.000 A ATOM 14 C LIG 1 7.815 -5.359 -0.316 0.00 0.00 +0.003 A ATOM 15 C LIG 1 6.455 -5.149 -0.086 0.00 0.00 +0.039 A ATOM 16 C LIG 1 5.700 -6.123 0.568 0.00 0.00 +0.003 A ATOM 17 C LIG 1 6.305 -7.306 0.992 0.00 0.00 +0.000 A ENDBRANCH 10 15 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 3959 REMARK Name = DCSD005243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.914 -1.158 1.486 0.00 0.00 +0.331 C ATOM 2 O LIG 1 1.393 -2.410 1.648 0.00 0.00 -0.420 OA ATOM 3 C LIG 1 0.778 -3.496 0.933 0.00 0.00 +0.275 C ATOM 4 O LIG 1 0.406 -3.182 -0.420 0.00 0.00 -0.420 OA ATOM 5 C LIG 1 -0.127 -1.971 -0.694 0.00 0.00 +0.331 C ATOM 6 O LIG 1 -0.595 -1.701 -1.796 0.00 0.00 -0.249 OA ATOM 7 C LIG 1 -0.439 -4.011 1.706 0.00 0.00 +0.091 C ATOM 8 C LIG 1 1.830 -4.601 0.843 0.00 0.00 +0.091 C ATOM 9 O LIG 1 1.302 -0.219 2.175 0.00 0.00 -0.249 OA ATOM 10 C LIG 1 -0.144 -0.994 0.440 0.00 0.00 +0.219 C ENDROOT TORSDOF 0 ENDMDL MODEL 3960 REMARK Name = DCSD005244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.010 1.519 3.442 0.00 0.00 -0.179 N ATOM 2 H LIG 1 1.389 1.063 4.107 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.561 2.698 2.855 0.00 0.00 +0.254 C ATOM 4 O LIG 1 2.148 3.387 2.026 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 5.380 0.782 2.096 0.00 0.00 -0.003 A ATOM 6 C LIG 1 5.687 -0.405 2.763 0.00 0.00 -0.022 A ATOM 7 C LIG 1 6.994 -1.080 2.518 0.00 0.00 +0.031 C ATOM 8 C LIG 1 4.772 -0.958 3.659 0.00 0.00 -0.007 A ATOM 9 C LIG 1 3.551 -0.325 3.889 0.00 0.00 -0.007 A ATOM 10 C LIG 1 2.591 -0.938 4.857 0.00 0.00 +0.032 C ATOM 11 C LIG 1 3.244 0.862 3.222 0.00 0.00 +0.069 A ATOM 12 C LIG 1 4.158 1.415 2.326 0.00 0.00 +0.016 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 0.171 3.080 3.357 0.00 0.00 +0.156 C BRANCH 13 14 ATOM 14 C LIG 1 -0.810 3.070 2.189 0.00 0.00 +0.110 C ATOM 15 S LIG 1 -2.507 3.490 2.698 0.00 0.00 -0.129 S ATOM 16 C LIG 1 -2.932 2.022 3.681 0.00 0.00 +0.059 C ATOM 17 C LIG 1 -2.841 0.724 2.885 0.00 0.00 +0.023 C ATOM 18 C LIG 1 -1.432 0.354 2.438 0.00 0.00 +0.059 C ATOM 19 S LIG 1 -0.739 1.523 1.231 0.00 0.00 -0.129 S ENDBRANCH 13 14 BRANCH 13 20 ATOM 20 C LIG 1 0.156 4.427 4.075 0.00 0.00 +0.161 C ATOM 21 O LIG 1 -0.030 5.491 3.485 0.00 0.00 -0.295 OA ATOM 22 C LIG 1 0.408 4.400 5.562 0.00 0.00 +0.073 C ENDBRANCH 13 20 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 3961 REMARK Name = DCSD005245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.832 -0.408 0.576 0.00 0.00 +0.050 C ATOM 2 C LIG 1 0.427 -0.662 0.978 0.00 0.00 +0.053 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.551 -1.014 -0.589 0.00 0.00 +0.175 C ATOM 4 O LIG 1 -1.349 -2.161 -0.974 0.00 0.00 -0.291 OA ATOM 5 C LIG 1 -2.591 -0.147 -1.250 0.00 0.00 +0.077 C ENDBRANCH 1 3 BRANCH 2 6 ATOM 6 S LIG 1 1.410 -1.773 0.040 0.00 0.00 -0.106 S ATOM 7 C LIG 1 2.180 -0.618 -1.121 0.00 0.00 +0.075 C ENDBRANCH 2 6 BRANCH 2 8 ATOM 8 S LIG 1 1.190 0.093 2.353 0.00 0.00 -0.106 S ATOM 9 C LIG 1 1.102 1.826 1.843 0.00 0.00 +0.075 C ENDBRANCH 2 8 TORSDOF 3 ENDMDL MODEL 3962 REMARK Name = DCSD005246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.171 3.080 3.357 0.00 0.00 +0.217 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.879 2.267 2.608 0.00 0.00 +0.116 C ATOM 3 S LIG 1 -0.674 0.473 2.846 0.00 0.00 -0.129 S ATOM 4 C LIG 1 0.875 0.193 1.937 0.00 0.00 +0.059 C ATOM 5 C LIG 1 0.789 0.603 0.471 0.00 0.00 +0.023 C ATOM 6 C LIG 1 0.607 2.099 0.243 0.00 0.00 +0.059 C ATOM 7 S LIG 1 -0.990 2.722 0.848 0.00 0.00 -0.129 S ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.138 4.558 3.183 0.00 0.00 +0.329 C ATOM 9 O LIG 1 0.606 5.378 2.661 0.00 0.00 -0.249 OA BRANCH 8 10 ATOM 10 O LIG 1 -1.367 4.829 3.717 0.00 0.00 -0.444 OA ATOM 11 C LIG 1 -1.785 6.196 3.642 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 0.245 2.615 4.802 0.00 0.00 +0.329 C ATOM 13 O LIG 1 1.239 2.152 5.345 0.00 0.00 -0.249 OA BRANCH 12 14 ATOM 14 O LIG 1 -0.975 2.784 5.397 0.00 0.00 -0.444 OA ATOM 15 C LIG 1 -1.058 2.376 6.766 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 5 ENDMDL MODEL 3963 REMARK Name = DCSD005247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.333 2.137 3.867 0.00 0.00 -0.179 N ATOM 2 H LIG 1 1.904 2.047 4.785 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.561 2.698 2.855 0.00 0.00 +0.254 C ATOM 4 O LIG 1 1.886 2.880 1.685 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 6.290 0.748 3.555 0.00 0.00 -0.000 A ATOM 6 C LIG 1 5.622 0.664 4.777 0.00 0.00 -0.003 A ATOM 7 C LIG 1 4.309 1.123 4.887 0.00 0.00 -0.006 A ATOM 8 C LIG 1 3.618 1.020 6.208 0.00 0.00 +0.032 C ATOM 9 C LIG 1 3.665 1.666 3.776 0.00 0.00 +0.069 A ATOM 10 C LIG 1 4.333 1.750 2.554 0.00 0.00 +0.016 A ATOM 11 C LIG 1 5.645 1.291 2.444 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 0.171 3.080 3.357 0.00 0.00 +0.156 C BRANCH 12 13 ATOM 13 C LIG 1 -0.879 2.267 2.608 0.00 0.00 +0.110 C ATOM 14 S LIG 1 -2.575 2.638 3.160 0.00 0.00 -0.129 S ATOM 15 C LIG 1 -2.540 1.933 4.835 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -2.210 0.444 4.849 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -0.800 0.105 4.381 0.00 0.00 +0.059 C ATOM 18 S LIG 1 -0.522 0.481 2.625 0.00 0.00 -0.129 S ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 C LIG 1 -0.105 4.577 3.237 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -0.596 5.082 2.228 0.00 0.00 -0.295 OA ATOM 21 C LIG 1 0.280 5.429 4.421 0.00 0.00 +0.073 C ENDBRANCH 12 19 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 3964 REMARK Name = DCSD005248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.333 2.137 3.867 0.00 0.00 -0.178 N ATOM 2 H LIG 1 1.904 2.047 4.785 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.561 2.698 2.855 0.00 0.00 +0.254 C ATOM 4 O LIG 1 1.886 2.880 1.685 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 5.634 1.301 2.424 0.00 0.00 +0.001 A ATOM 6 C LIG 1 4.321 1.756 2.548 0.00 0.00 +0.018 A ATOM 7 C LIG 1 3.665 1.666 3.776 0.00 0.00 +0.084 A ATOM 8 C LIG 1 4.321 1.121 4.879 0.00 0.00 +0.073 A ATOM 9 CL LIG 1 3.545 0.987 6.417 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 5.634 0.666 4.755 0.00 0.00 +0.013 A ATOM 11 C LIG 1 6.290 0.756 3.528 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 0.171 3.080 3.357 0.00 0.00 +0.156 C BRANCH 12 13 ATOM 13 C LIG 1 -0.879 2.267 2.608 0.00 0.00 +0.110 C ATOM 14 S LIG 1 -2.575 2.638 3.160 0.00 0.00 -0.129 S ATOM 15 C LIG 1 -2.540 1.933 4.835 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -2.210 0.444 4.849 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -0.800 0.105 4.381 0.00 0.00 +0.059 C ATOM 18 S LIG 1 -0.522 0.481 2.625 0.00 0.00 -0.129 S ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 C LIG 1 -0.105 4.577 3.237 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -0.596 5.082 2.228 0.00 0.00 -0.295 OA ATOM 21 C LIG 1 0.280 5.429 4.421 0.00 0.00 +0.073 C ENDBRANCH 12 19 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 3965 REMARK Name = DCSD005249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.512 1.089 -3.741 0.00 0.00 -0.179 N ATOM 2 H LIG 1 0.853 0.226 -4.160 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.018 1.404 -2.485 0.00 0.00 +0.252 C ATOM 4 O LIG 1 0.758 2.392 -1.804 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 -1.743 2.091 -6.511 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -2.262 3.286 -6.012 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -3.246 4.066 -6.817 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -1.860 3.752 -4.760 0.00 0.00 -0.003 A ATOM 9 C LIG 1 -0.940 3.023 -4.007 0.00 0.00 +0.016 A ATOM 10 C LIG 1 -0.421 1.828 -4.506 0.00 0.00 +0.073 A ATOM 11 C LIG 1 -0.823 1.362 -5.758 0.00 0.00 +0.016 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 2.009 0.346 -1.995 0.00 0.00 +0.136 C BRANCH 12 13 ATOM 13 C LIG 1 1.972 0.200 -0.473 0.00 0.00 +0.159 C ATOM 14 O LIG 1 2.682 0.870 0.276 0.00 0.00 -0.296 OA ATOM 15 C LIG 1 0.976 -0.786 0.082 0.00 0.00 +0.073 C ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C LIG 1 3.415 0.697 -2.509 0.00 0.00 +0.017 C ATOM 17 C LIG 1 4.459 -0.335 -2.102 0.00 0.00 +0.001 C ENDBRANCH 12 16 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 3966 REMARK Name = DCSD005250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.975 -0.771 0.104 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -3.853 -1.702 0.495 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.483 -0.576 -1.184 0.00 0.00 +0.253 C ATOM 4 O LIG 1 -3.523 0.463 -1.836 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -5.900 2.040 2.569 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -5.469 2.409 1.295 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -4.830 1.477 0.477 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -4.623 0.175 0.934 0.00 0.00 +0.073 A ATOM 9 C LIG 1 -5.054 -0.194 2.208 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -5.693 0.738 3.026 0.00 0.00 +0.001 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 -2.848 -1.859 -1.739 0.00 0.00 +0.140 C BRANCH 11 12 ATOM 12 C LIG 1 -3.018 -2.064 -3.245 0.00 0.00 +0.160 C ATOM 13 O LIG 1 -3.010 -1.133 -4.050 0.00 0.00 -0.295 OA ATOM 14 C LIG 1 -3.166 -3.488 -3.723 0.00 0.00 +0.073 C ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 -1.366 -1.969 -1.337 0.00 0.00 +0.043 C BRANCH 15 16 ATOM 16 C LIG 1 -0.500 -0.884 -1.915 0.00 0.00 -0.025 C ATOM 17 C LIG 1 0.174 0.006 -1.178 0.00 0.00 -0.005 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 3 11 TORSDOF 5 ENDMDL MODEL 3967 REMARK Name = DCSD005251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.001 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.015 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.073 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.017 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.001 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.001 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 4.316 -2.019 -1.192 0.00 0.00 -0.179 N ATOM 12 H LIG 1 3.918 -1.212 -1.665 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 5.697 -2.060 -1.066 0.00 0.00 +0.253 C ATOM 14 O LIG 1 6.385 -2.916 -0.516 0.00 0.00 -0.273 OA BRANCH 13 15 ATOM 15 C LIG 1 6.354 -0.841 -1.686 0.00 0.00 +0.151 C BRANCH 15 16 ATOM 16 C LIG 1 6.582 0.294 -0.711 0.00 0.00 +0.160 C ATOM 17 O LIG 1 6.183 0.257 0.453 0.00 0.00 -0.295 OA ATOM 18 C LIG 1 7.316 1.496 -1.245 0.00 0.00 +0.073 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 3968 REMARK Name = DCSD005252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.705 -2.028 -1.211 0.00 0.00 +0.171 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.450 0.277 -2.151 0.00 0.00 -0.257 N ATOM 3 C LIG 1 0.030 0.837 -0.857 0.00 0.00 +0.120 C ATOM 4 C LIG 1 0.476 -1.109 -2.401 0.00 0.00 +0.239 C ATOM 5 O LIG 1 0.297 -1.636 -3.504 0.00 0.00 -0.274 OA BRANCH 2 9 ATOM 6 C LIG 1 1.627 2.931 -5.242 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.682 3.334 -4.299 0.00 0.00 +0.001 A ATOM 8 C LIG 1 0.294 2.461 -3.282 0.00 0.00 +0.015 A ATOM 9 C LIG 1 0.853 1.185 -3.209 0.00 0.00 +0.054 A ATOM 10 C LIG 1 1.798 0.782 -4.152 0.00 0.00 +0.015 A ATOM 11 C LIG 1 2.186 1.655 -5.168 0.00 0.00 +0.001 A ENDBRANCH 2 9 ENDBRANCH 1 4 BRANCH 1 12 ATOM 12 C LIG 1 -0.571 -2.579 -0.593 0.00 0.00 +0.239 C ATOM 13 O LIG 1 -1.660 -2.201 -1.034 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.404 -3.513 0.450 0.00 0.00 -0.257 N ATOM 15 C LIG 1 0.926 -3.920 0.929 0.00 0.00 +0.120 C BRANCH 14 16 ATOM 16 C LIG 1 -1.581 -4.091 1.071 0.00 0.00 +0.054 A ATOM 17 C LIG 1 -1.528 -5.380 1.602 0.00 0.00 +0.015 A ATOM 18 C LIG 1 -2.660 -5.935 2.199 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -3.845 -5.202 2.264 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -3.898 -3.914 1.732 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -2.766 -3.358 1.136 0.00 0.00 +0.015 A ENDBRANCH 14 16 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 3969 REMARK Name = DCSD005253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.396 0.547 0.182 0.00 0.00 +0.253 C ATOM 2 O LIG 1 2.311 -0.271 0.137 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 1.490 1.902 0.484 0.00 0.00 -0.179 N ATOM 4 H LIG 1 0.619 2.428 0.463 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.655 2.632 0.817 0.00 0.00 +0.073 A ATOM 6 C LIG 1 3.891 1.988 0.869 0.00 0.00 +0.017 A ATOM 7 C LIG 1 5.039 2.709 1.197 0.00 0.00 +0.001 A ATOM 8 C LIG 1 4.952 4.074 1.473 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.715 4.718 1.421 0.00 0.00 +0.001 A ATOM 10 C LIG 1 2.567 3.997 1.093 0.00 0.00 +0.017 A ENDBRANCH 3 5 BRANCH 1 11 ATOM 11 C LIG 1 -0.045 0.137 -0.125 0.00 0.00 +0.151 C BRANCH 11 12 ATOM 12 C LIG 1 -0.328 -1.303 0.312 0.00 0.00 +0.161 C ATOM 13 O LIG 1 -0.154 -2.269 -0.429 0.00 0.00 -0.295 OA ATOM 14 C LIG 1 -0.803 -1.492 1.731 0.00 0.00 +0.073 C ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 -0.319 0.352 -1.622 0.00 0.00 +0.122 C BRANCH 15 16 ATOM 16 C LIG 1 -1.758 0.475 -1.902 0.00 0.00 +0.074 C ATOM 17 N LIG 1 -2.893 0.572 -2.124 0.00 0.00 -0.196 NA ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 3970 REMARK Name = DCSD004026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.018 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.082 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.234 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.141 A ATOM 7 CL LIG 1 -6.375 2.755 -1.466 0.00 0.00 -0.061 Cl ATOM 8 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.071 A ATOM 9 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.002 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -4.843 5.428 -1.860 0.00 0.00 +0.236 C ATOM 13 O LIG 1 -4.869 6.448 -1.167 0.00 0.00 -0.283 OA ENDBRANCH 8 12 TORSDOF 1 ENDMDL MODEL 3971 REMARK Name = DCSD004027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.487 -1.873 0.947 0.00 0.00 +0.013 A ATOM 2 C LIG 1 1.051 -3.112 0.722 0.00 0.00 +0.077 A ATOM 3 N LIG 1 1.213 -4.154 1.638 0.00 0.00 -0.173 N ATOM 4 H LIG 1 0.922 -4.117 2.608 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.823 -5.244 1.044 0.00 0.00 +0.308 C ATOM 6 O LIG 1 2.137 -6.329 1.482 0.00 0.00 -0.265 OA ATOM 7 C LIG 1 2.064 -4.824 -0.403 0.00 0.00 +0.253 C ATOM 8 O LIG 1 2.586 -5.534 -1.228 0.00 0.00 -0.282 OA ATOM 9 C LIG 1 1.549 -3.463 -0.529 0.00 0.00 +0.070 A ATOM 10 C LIG 1 1.512 -2.610 -1.610 0.00 0.00 +0.062 A ATOM 11 CL LIG 1 2.123 -3.035 -3.155 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 0.943 -1.352 -1.399 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.436 -0.987 -0.135 0.00 0.00 -0.020 A ATOM 14 C LIG 1 -0.162 0.369 0.052 0.00 0.00 +0.031 C ENDROOT TORSDOF 0 ENDMDL MODEL 3972 REMARK Name = DCSD004028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.231 -3.401 1.360 0.00 0.00 +0.405 C ATOM 2 O LIG 1 3.301 -3.752 0.869 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 1.560 -2.264 1.007 0.00 0.00 -0.246 N ATOM 4 C LIG 1 0.291 -1.696 1.415 0.00 0.00 +0.101 C ATOM 5 C LIG 1 0.737 -0.419 0.692 0.00 0.00 +0.073 C ATOM 6 C LIG 1 1.868 -1.227 0.044 0.00 0.00 +0.101 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.559 -4.096 2.327 0.00 0.00 -0.442 OA BRANCH 7 8 ATOM 8 C LIG 1 2.179 -5.309 2.769 0.00 0.00 +0.138 C ATOM 9 C LIG 1 2.305 -6.253 1.575 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.281 -5.919 3.843 0.00 0.00 +0.044 C ATOM 11 C LIG 1 3.553 -4.971 3.345 0.00 0.00 +0.044 C ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 5 12 ATOM 12 C LIG 1 -0.280 0.123 -0.290 0.00 0.00 +0.185 C BRANCH 12 13 ATOM 13 O LIG 1 -1.277 0.839 0.424 0.00 0.00 -0.220 OA ATOM 14 H LIG 1 -1.910 1.172 -0.233 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 4 ENDMDL MODEL 3973 REMARK Name = DCSD004029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.971 0.712 0.530 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -3.300 0.382 0.808 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -3.640 -0.955 0.755 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -4.928 -1.607 0.990 0.00 0.00 +0.255 C ATOM 5 O LIG 1 -5.951 -1.016 1.281 0.00 0.00 -0.270 OA ATOM 6 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.222 N ATOM 7 C LIG 1 -3.392 -3.231 0.471 0.00 0.00 +0.255 C ATOM 8 O LIG 1 -2.846 -4.292 0.234 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -2.711 -1.936 0.442 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -1.394 -1.633 0.164 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -1.027 -0.285 0.212 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.114 C BRANCH 12 13 ATOM 13 C LIG 1 -6.514 -4.184 -0.325 0.00 0.00 +0.090 C ATOM 14 BR LIG 1 -7.861 -5.572 -0.078 0.00 0.00 -0.079 Br ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 2 ENDMDL MODEL 3974 REMARK Name = DCSD004030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.075 2.258 1.163 0.00 0.00 +0.421 C ATOM 2 O LIG 1 1.887 2.848 0.104 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 1.363 1.165 1.613 0.00 0.00 -0.169 N ATOM 4 H LIG 1 1.617 0.765 2.512 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.278 0.558 0.881 0.00 0.00 +0.116 C ATOM 6 C LIG 1 0.217 -0.947 1.156 0.00 0.00 +0.110 C ATOM 7 N LIG 1 -0.894 -1.578 0.443 0.00 0.00 -0.216 NA ATOM 8 H LIG 1 -0.908 -2.575 0.656 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -2.178 -0.986 0.821 0.00 0.00 +0.089 C ATOM 10 C LIG 1 -2.208 0.513 0.534 0.00 0.00 +0.021 C ATOM 11 C LIG 1 -1.053 1.232 1.223 0.00 0.00 +0.025 C ENDBRANCH 3 5 BRANCH 1 12 ATOM 12 O LIG 1 3.033 2.593 2.078 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 3.853 3.717 1.740 0.00 0.00 +0.138 C ATOM 14 C LIG 1 4.594 3.405 0.440 0.00 0.00 +0.044 C ATOM 15 C LIG 1 4.841 3.927 2.885 0.00 0.00 +0.044 C ATOM 16 C LIG 1 2.955 4.942 1.574 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 3 ENDMDL MODEL 3975 REMARK Name = DCSD004031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.075 2.258 1.163 0.00 0.00 +0.421 C ATOM 2 O LIG 1 1.887 2.848 0.104 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 1.363 1.165 1.613 0.00 0.00 -0.169 N ATOM 4 H LIG 1 1.617 0.765 2.512 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.278 0.558 0.881 0.00 0.00 +0.116 C ATOM 6 C LIG 1 0.217 -0.947 1.156 0.00 0.00 +0.110 C ATOM 7 N LIG 1 -0.894 -1.578 0.443 0.00 0.00 -0.216 NA ATOM 8 H LIG 1 -0.908 -2.575 0.656 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -2.178 -0.986 0.821 0.00 0.00 +0.089 C ATOM 10 C LIG 1 -2.208 0.513 0.534 0.00 0.00 +0.021 C ATOM 11 C LIG 1 -1.053 1.232 1.223 0.00 0.00 +0.025 C ENDBRANCH 3 5 BRANCH 1 12 ATOM 12 O LIG 1 3.033 2.593 2.078 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 3.853 3.717 1.740 0.00 0.00 +0.138 C ATOM 14 C LIG 1 4.594 3.405 0.440 0.00 0.00 +0.044 C ATOM 15 C LIG 1 4.841 3.927 2.885 0.00 0.00 +0.044 C ATOM 16 C LIG 1 2.955 4.942 1.574 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 3 ENDMDL MODEL 3976 REMARK Name = DCSD004032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.176 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.115 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.993 -2.085 4.692 0.00 0.00 -0.107 N ATOM 8 H LIG 1 0.360 -2.764 5.054 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.850 -1.865 5.149 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 10 ATOM 10 C LIG 1 2.885 -0.250 3.615 0.00 0.00 +0.391 C ATOM 11 O LIG 1 3.949 -0.948 3.419 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 2.856 0.760 4.413 0.00 0.00 -0.240 OA ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 3977 REMARK Name = DCSD004033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.096 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.095 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 1.780 -1.114 4.150 0.00 0.00 +0.389 C ATOM 9 O LIG 1 1.226 -2.117 4.735 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 2.317 -0.141 4.798 0.00 0.00 -0.240 OA ENDBRANCH 5 8 BRANCH 6 11 ATOM 11 N LIG 1 -0.336 0.103 2.618 0.00 0.00 -0.128 N ATOM 12 H LIG 1 -0.344 0.130 3.616 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -1.040 0.564 2.078 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 3978 REMARK Name = DCSD004034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.036 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.037 A ATOM 3 BR LIG 1 4.360 -2.399 -0.362 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.034 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 6 BR LIG 1 1.689 -1.076 4.570 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.141 A ATOM 9 F LIG 1 -0.188 0.107 -0.131 0.00 0.00 -0.204 F ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 3.991 -2.291 2.776 0.00 0.00 +0.236 C BRANCH 10 11 ATOM 11 O LIG 1 3.870 -3.703 2.685 0.00 0.00 -0.443 OA BRANCH 11 12 ATOM 12 C LIG 1 4.823 -4.427 3.348 0.00 0.00 +0.318 C ATOM 13 O LIG 1 5.752 -3.968 3.999 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 4.570 -5.893 3.165 0.00 0.00 +0.121 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 3 ENDMDL MODEL 3979 REMARK Name = DCSD004035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.834 0.617 0.832 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -3.029 0.195 1.421 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -3.507 -1.046 1.054 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -4.712 -1.754 1.485 0.00 0.00 +0.255 C ATOM 5 O LIG 1 -5.517 -1.312 2.283 0.00 0.00 -0.270 OA ATOM 6 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.221 N ATOM 7 C LIG 1 -3.608 -3.083 -0.024 0.00 0.00 +0.255 C ATOM 8 O LIG 1 -3.284 -3.993 -0.765 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -2.840 -1.849 0.141 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -1.659 -1.454 -0.453 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -1.155 -0.200 -0.096 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.128 C BRANCH 12 13 ATOM 13 C LIG 1 -6.816 -3.764 -0.090 0.00 0.00 +0.150 C BRANCH 13 14 ATOM 14 N LIG 1 -7.441 -2.439 0.115 0.00 0.00 -0.242 N ATOM 15 N LIG 1 -7.213 -1.238 -0.667 0.00 0.00 -0.099 N ATOM 16 H LIG 1 -6.572 -1.234 -1.450 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 -7.970 -0.185 -0.186 0.00 0.00 +0.394 A ATOM 18 C LIG 1 -8.700 -0.672 0.907 0.00 0.00 +0.119 A ATOM 19 C LIG 1 -8.357 -2.063 1.074 0.00 0.00 +0.103 A BRANCH 17 20 ATOM 20 N LIG 1 -7.925 1.083 -0.773 0.00 0.00 +0.103 N ATOM 21 O LIG 1 -7.176 1.289 -1.772 0.00 0.00 +0.043 OA ATOM 22 O LIG 1 -8.633 2.020 -0.302 0.00 0.00 -0.575 OA ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 4 ENDMDL MODEL 3980 REMARK Name = DCSD004036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.044 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.199 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.036 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.271 0.069 2.601 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.033 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 3.950 -2.266 2.774 0.00 0.00 +0.177 C ATOM 9 O LIG 1 4.644 -3.209 2.390 0.00 0.00 -0.291 OA ATOM 10 C LIG 1 4.232 -1.704 4.136 0.00 0.00 +0.077 C ENDBRANCH 3 8 BRANCH 2 11 ATOM 11 O LIG 1 3.966 -2.186 -0.068 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 4.608 -2.560 0.556 0.00 0.00 +0.000 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3981 REMARK Name = DCSD004037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.043 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.202 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.119 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.568 0.222 2.785 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.015 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 3.964 -2.276 2.779 0.00 0.00 +0.391 C ATOM 9 O LIG 1 4.965 -1.550 3.136 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 3.874 -3.526 3.073 0.00 0.00 -0.240 OA ENDBRANCH 3 8 BRANCH 2 11 ATOM 11 O LIG 1 3.965 -2.188 -0.068 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 4.607 -2.561 0.556 0.00 0.00 +0.000 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3982 REMARK Name = DCSD004038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.136 1.294 0.232 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.807 2.644 0.399 0.00 0.00 +0.051 A ATOM 3 C LIG 1 3.888 3.647 0.582 0.00 0.00 +0.265 C ATOM 4 O LIG 1 5.039 3.290 0.814 0.00 0.00 -0.268 OA ATOM 5 N LIG 1 3.507 4.974 0.490 0.00 0.00 -0.201 N ATOM 6 H LIG 1 4.182 5.691 0.737 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 2.188 5.387 0.056 0.00 0.00 +0.120 C ATOM 8 C LIG 1 1.110 4.494 0.648 0.00 0.00 +0.050 C ATOM 9 C LIG 1 1.462 3.049 0.418 0.00 0.00 -0.015 A ATOM 10 C LIG 1 0.456 2.086 0.282 0.00 0.00 +0.011 A ATOM 11 C LIG 1 0.786 0.742 0.109 0.00 0.00 +0.048 A ATOM 12 C LIG 1 2.123 0.347 0.083 0.00 0.00 +0.015 A ENDROOT BRANCH 11 13 ATOM 13 N LIG 1 -0.235 -0.221 -0.034 0.00 0.00 -0.304 N ATOM 14 C LIG 1 -1.628 0.175 0.006 0.00 0.00 +0.112 C ATOM 15 C LIG 1 0.096 -1.621 -0.209 0.00 0.00 +0.112 C ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 3983 REMARK Name = DCSD004039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.029 0.588 -0.484 0.00 0.00 -0.014 A ATOM 2 C LIG 1 0.191 1.728 -1.438 0.00 0.00 +0.050 C ATOM 3 C LIG 1 -0.542 1.419 -2.747 0.00 0.00 +0.120 C ATOM 4 N LIG 1 -1.871 0.850 -2.529 0.00 0.00 -0.201 N ATOM 5 H LIG 1 -2.626 1.142 -3.142 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -2.156 -0.072 -1.521 0.00 0.00 +0.271 C ATOM 7 O LIG 1 -3.228 -0.674 -1.475 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.087 -0.224 -0.553 0.00 0.00 +0.080 A ATOM 9 S LIG 1 -1.097 -1.434 0.639 0.00 0.00 -0.087 S ATOM 10 C LIG 1 0.401 -0.905 1.254 0.00 0.00 +0.003 A ATOM 11 C LIG 1 1.051 -1.560 2.432 0.00 0.00 +0.033 C ATOM 12 C LIG 1 2.519 -1.123 2.551 0.00 0.00 +0.005 C ATOM 13 C LIG 1 2.679 0.390 2.345 0.00 0.00 +0.005 C ATOM 14 C LIG 1 2.210 0.824 0.948 0.00 0.00 +0.026 C ATOM 15 C LIG 1 0.902 0.194 0.577 0.00 0.00 -0.024 A ENDROOT TORSDOF 0 ENDMDL MODEL 3984 REMARK Name = DCSD004041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.058 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.173 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.206 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.200 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.104 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.017 1.740 4.058 0.00 0.00 -0.107 N ATOM 8 H LIG 1 0.804 1.754 5.032 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.824 2.194 3.688 0.00 0.00 +0.000 HD ENDBRANCH 2 7 TORSDOF 1 ENDMDL MODEL 3985 REMARK Name = DCSD004042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.082 A ATOM 5 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.006 A ATOM 8 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.077 A ATOM 9 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.003 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 0.188 -0.303 0.092 0.00 0.00 +0.341 C ATOM 12 O LIG 1 -0.279 -1.231 0.766 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 1.463 -0.283 -0.402 0.00 0.00 -0.445 OA BRANCH 13 14 ATOM 14 C LIG 1 2.289 -1.415 -0.109 0.00 0.00 +0.209 C ATOM 15 C LIG 1 3.651 -1.208 -0.735 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 8 11 TORSDOF 3 ENDMDL MODEL 3986 REMARK Name = DCSD004043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.020 -1.131 0.284 0.00 0.00 +0.240 C ATOM 2 O LIG 1 0.032 -2.322 0.004 0.00 0.00 -0.274 OA ATOM 3 N LIG 1 -0.018 -0.052 -0.575 0.00 0.00 -0.180 N ATOM 4 I LIG 1 -0.079 -0.236 -2.633 0.00 0.00 +0.055 I ATOM 5 C LIG 1 -0.009 1.163 0.080 0.00 0.00 +0.240 C ATOM 6 O LIG 1 -0.044 2.285 -0.407 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 0.063 0.901 1.556 0.00 0.00 +0.096 C ATOM 8 C LIG 1 0.035 -0.610 1.692 0.00 0.00 +0.096 C ENDROOT TORSDOF 0 ENDMDL MODEL 3987 REMARK Name = DCSD004044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.021 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.108 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.117 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.238 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.153 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.025 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.981 -2.130 4.757 0.00 0.00 +0.435 C ATOM 8 F LIG 1 1.059 -3.491 4.703 0.00 0.00 -0.164 F ATOM 9 F LIG 1 0.009 -1.855 5.676 0.00 0.00 -0.164 F ATOM 10 F LIG 1 2.147 -1.719 5.338 0.00 0.00 -0.164 F ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 N LIG 1 -0.067 0.123 -0.288 0.00 0.00 -0.126 N ATOM 12 H LIG 1 -0.933 -0.109 -0.736 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.547 0.810 -0.685 0.00 0.00 +0.000 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3988 REMARK Name = DCSD004045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.698 -1.893 2.497 0.00 0.00 +0.019 A ATOM 2 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.076 A ATOM 3 C LIG 1 3.872 0.271 3.185 0.00 0.00 +0.156 A ATOM 4 F LIG 1 2.880 1.170 3.265 0.00 0.00 -0.203 F ATOM 5 C LIG 1 5.123 0.579 3.719 0.00 0.00 +0.060 A ATOM 6 C LIG 1 6.162 -0.349 3.641 0.00 0.00 +0.142 A ATOM 7 F LIG 1 7.364 -0.053 4.154 0.00 0.00 -0.204 F ATOM 8 C LIG 1 5.949 -1.585 3.031 0.00 0.00 +0.031 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.303 N ATOM 10 C LIG 1 1.949 -2.671 2.016 0.00 0.00 +0.110 C ATOM 11 C LIG 1 0.429 -2.737 1.875 0.00 0.00 +0.110 C ATOM 12 N LIG 1 -0.035 -1.963 0.725 0.00 0.00 -0.214 NA ATOM 13 H LIG 1 -1.052 -2.023 0.668 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 0.358 -0.562 0.869 0.00 0.00 +0.110 C ATOM 15 C LIG 1 1.876 -0.417 0.971 0.00 0.00 +0.110 C ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 3989 REMARK Name = DCSD004046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.385 0.815 0.531 0.00 0.00 +0.119 A ATOM 2 N LIG 1 0.822 1.004 -0.734 0.00 0.00 -0.219 NA ATOM 3 C LIG 1 -0.213 0.208 -0.753 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -0.333 -0.552 0.589 0.00 0.00 -0.303 N ATOM 5 C LIG 1 -1.320 -1.515 0.985 0.00 0.00 +0.132 C ATOM 6 C LIG 1 0.746 -0.073 1.315 0.00 0.00 +0.098 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.087 0.114 -1.933 0.00 0.00 +0.376 C ATOM 8 O LIG 1 -1.701 1.061 -2.389 0.00 0.00 -0.241 OA BRANCH 7 9 ATOM 9 O LIG 1 -1.068 -1.165 -2.379 0.00 0.00 -0.443 OA BRANCH 9 10 ATOM 10 C LIG 1 -1.877 -1.419 -3.533 0.00 0.00 +0.209 C ATOM 11 C LIG 1 -1.754 -2.879 -3.910 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 3 7 TORSDOF 3 ENDMDL MODEL 3990 REMARK Name = DCSD004047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.081 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.021 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.097 A ATOM 5 CL LIG 1 1.772 -1.119 4.400 0.00 0.00 -0.079 Cl ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.206 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.043 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.073 -2.203 -1.391 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 5.002 -2.778 0.585 0.00 0.00 -0.241 OA ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 O LIG 1 -0.303 0.083 2.586 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 -0.923 0.446 1.935 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 3991 REMARK Name = DCSD004048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.511 0.023 -0.535 0.00 0.00 -0.061 N ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 3.422 0.171 -3.599 0.00 0.00 +0.000 A ATOM 3 C LIG 1 3.555 -0.745 -2.554 0.00 0.00 +0.001 A ATOM 4 C LIG 1 2.595 -0.793 -1.544 0.00 0.00 +0.018 A ATOM 5 C LIG 1 1.502 0.073 -1.578 0.00 0.00 +0.093 A ATOM 6 C LIG 1 1.369 0.988 -2.622 0.00 0.00 +0.018 A ATOM 7 C LIG 1 2.330 1.037 -3.633 0.00 0.00 +0.001 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 S LIG 1 0.753 1.026 0.832 0.00 0.00 +0.162 S ATOM 9 O LIG 1 1.615 2.144 0.500 0.00 0.00 -0.145 OA ATOM 10 O LIG 1 -0.513 1.251 1.504 0.00 0.00 -0.145 OA BRANCH 8 11 ATOM 11 C LIG 1 1.683 -0.069 1.862 0.00 0.00 +0.540 C ATOM 12 F LIG 1 2.984 -0.106 1.482 0.00 0.00 -0.149 F ATOM 13 F LIG 1 1.659 0.310 3.162 0.00 0.00 -0.149 F ATOM 14 F LIG 1 1.217 -1.339 1.802 0.00 0.00 -0.149 F ENDBRANCH 8 11 ENDBRANCH 1 8 BRANCH 1 15 ATOM 15 S LIG 1 -0.820 -1.031 -0.763 0.00 0.00 +0.162 S ATOM 16 O LIG 1 -1.415 -1.353 0.520 0.00 0.00 -0.145 OA ATOM 17 O LIG 1 -0.483 -2.086 -1.700 0.00 0.00 -0.145 OA BRANCH 15 18 ATOM 18 C LIG 1 -1.946 0.059 -1.582 0.00 0.00 +0.540 C ATOM 19 F LIG 1 -1.660 0.193 -2.899 0.00 0.00 -0.149 F ATOM 20 F LIG 1 -3.227 -0.372 -1.487 0.00 0.00 -0.149 F ATOM 21 F LIG 1 -1.905 1.300 -1.037 0.00 0.00 -0.149 F ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 3992 REMARK Name = DCSD004049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.037 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.139 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.759 -1.098 4.036 0.00 0.00 -0.464 OA BRANCH 7 8 ATOM 8 C LIG 1 1.085 -0.019 4.681 0.00 0.00 +0.319 C BRANCH 8 9 ATOM 9 C LIG 1 1.759 0.198 6.026 0.00 0.00 +0.408 C ATOM 10 O LIG 1 1.001 0.086 7.030 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 2.991 0.470 5.970 0.00 0.00 -0.241 OA ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 TORSDOF 3 ENDMDL MODEL 3993 REMARK Name = DCSD004053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.315 -0.880 -1.067 0.00 0.00 +0.054 C ATOM 2 C LIG 1 0.302 -1.123 0.436 0.00 0.00 +0.164 C ATOM 3 F LIG 1 1.492 -0.702 0.951 0.00 0.00 -0.237 F ATOM 4 C LIG 1 -0.817 -0.338 1.110 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -0.781 1.136 0.706 0.00 0.00 +0.091 C ATOM 6 N LIG 1 -0.819 1.294 -0.748 0.00 0.00 -0.218 NA ATOM 7 H LIG 1 -0.788 2.286 -0.979 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.308 0.614 -1.388 0.00 0.00 +0.091 C ENDROOT TORSDOF 0 ENDMDL MODEL 3994 REMARK Name = DCSD004058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.851 0.657 2.744 0.00 0.00 +0.007 A ATOM 2 C LIG 1 -2.571 0.527 1.562 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -3.944 0.363 1.653 0.00 0.00 +0.103 A ATOM 4 N LIG 1 -4.625 0.322 2.820 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 -3.892 0.451 3.948 0.00 0.00 +0.138 A ATOM 6 CL LIG 1 -4.796 0.392 5.405 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 -2.517 0.619 3.965 0.00 0.00 +0.031 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.905 0.565 0.272 0.00 0.00 +0.207 C ATOM 9 O LIG 1 -0.667 0.715 0.195 0.00 0.00 -0.289 OA BRANCH 8 10 ATOM 10 C LIG 1 -2.725 0.419 -1.016 0.00 0.00 +0.285 C BRANCH 10 11 ATOM 11 N LIG 1 -1.833 0.497 -2.174 0.00 0.00 +0.098 NA ATOM 12 N LIG 1 -2.384 0.397 -3.284 0.00 0.00 -0.013 NA ATOM 13 N LIG 1 -2.929 0.296 -4.396 0.00 0.00 -0.328 NA ATOM 14 H LIG 1 -3.943 0.172 -4.307 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 2 8 TORSDOF 3 ENDMDL MODEL 3995 REMARK Name = DCSD004059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.674 -1.140 6.734 0.00 0.00 +0.153 A ATOM 2 S LIG 1 2.012 0.242 7.694 0.00 0.00 -0.052 S ATOM 3 C LIG 1 1.725 -0.696 9.101 0.00 0.00 +0.126 A ATOM 4 C LIG 1 1.397 -1.985 8.739 0.00 0.00 +0.113 A ATOM 5 N LIG 1 1.367 -2.242 7.382 0.00 0.00 -0.228 NA ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 1.756 -1.101 4.104 0.00 0.00 -0.058 C ATOM 7 C LIG 1 1.719 -1.119 5.305 0.00 0.00 -0.034 C BRANCH 6 8 ATOM 8 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 9 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 10 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.001 A ATOM 11 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ATOM 13 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.008 A ENDBRANCH 6 8 ENDBRANCH 1 7 BRANCH 3 14 ATOM 14 C LIG 1 1.841 -0.106 10.392 0.00 0.00 +0.349 C ATOM 15 O LIG 1 2.148 1.089 10.624 0.00 0.00 -0.244 OA BRANCH 14 16 ATOM 16 O LIG 1 1.574 -0.997 11.411 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 1.657 -0.522 12.759 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 3 14 TORSDOF 4 ENDMDL MODEL 3996 REMARK Name = DCSD004060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.321 -2.716 5.402 0.00 0.00 +0.174 C ATOM 2 O LIG 1 3.159 -2.814 4.509 0.00 0.00 -0.291 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.431 -3.572 7.574 0.00 0.00 +0.024 A ATOM 4 C LIG 1 2.371 -3.664 6.554 0.00 0.00 +0.039 A ATOM 5 C LIG 1 3.358 -4.642 6.611 0.00 0.00 +0.034 A ATOM 6 C LIG 1 3.361 -5.497 7.702 0.00 0.00 +0.138 A ATOM 7 CL LIG 1 4.541 -6.732 7.857 0.00 0.00 -0.061 Cl ATOM 8 N LIG 1 2.464 -5.439 8.712 0.00 0.00 -0.232 NA ATOM 9 C LIG 1 1.520 -4.475 8.622 0.00 0.00 +0.100 A ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 C LIG 1 1.225 -1.658 5.373 0.00 0.00 +0.079 C BRANCH 10 11 ATOM 11 C LIG 1 1.313 -0.742 4.153 0.00 0.00 +0.095 C BRANCH 11 12 ATOM 12 C LIG 1 0.240 0.336 4.132 0.00 0.00 +0.242 C ATOM 13 O LIG 1 -0.614 0.455 5.006 0.00 0.00 -0.273 OA ATOM 14 N LIG 1 0.354 1.145 3.010 0.00 0.00 -0.203 N ATOM 15 H LIG 1 1.102 0.955 2.349 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -0.541 2.246 2.741 0.00 0.00 +0.139 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3997 REMARK Name = DCSD004061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.478 -0.856 0.467 0.00 0.00 +0.071 A ATOM 2 C LIG 1 -0.257 -2.016 0.712 0.00 0.00 +0.047 A ATOM 3 C LIG 1 0.355 -3.112 1.321 0.00 0.00 +0.142 A ATOM 4 O LIG 1 -0.427 -4.219 1.534 0.00 0.00 -0.475 OA ATOM 5 C LIG 1 0.059 -5.037 2.601 0.00 0.00 +0.213 C ATOM 6 C LIG 1 1.492 -5.473 2.359 0.00 0.00 +0.117 C ATOM 7 C LIG 1 2.364 -4.253 2.223 0.00 0.00 +0.180 C ATOM 8 O LIG 1 3.555 -4.259 2.507 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 1.712 -3.054 1.654 0.00 0.00 +0.069 A ATOM 10 C LIG 1 2.450 -1.893 1.411 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.827 -0.793 0.820 0.00 0.00 +0.011 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -0.151 0.270 -0.148 0.00 0.00 +0.101 C ATOM 13 N LIG 1 -0.662 1.184 -0.647 0.00 0.00 -0.191 NA ENDBRANCH 1 12 TORSDOF 1 ENDMDL MODEL 3998 REMARK Name = DCSD004062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.017 A ATOM 3 C LIG 1 4.068 -2.240 -0.129 0.00 0.00 +0.034 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.195 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.084 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.202 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.073 A ENDROOT BRANCH 4 8 ATOM 8 O LIG 1 3.882 -2.228 2.722 0.00 0.00 -0.287 OA ATOM 9 H LIG 1 3.697 -2.157 3.671 0.00 0.00 +0.000 HD ENDBRANCH 4 8 BRANCH 6 10 ATOM 10 O LIG 1 -0.281 0.070 2.631 0.00 0.00 -0.286 OA ATOM 11 H LIG 1 -0.153 -0.031 3.587 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 7 12 ATOM 12 C LIG 1 -0.265 0.153 -0.210 0.00 0.00 +0.177 C ATOM 13 O LIG 1 -1.433 0.156 0.222 0.00 0.00 -0.291 OA BRANCH 12 14 ATOM 14 C LIG 1 0.046 0.789 -1.577 0.00 0.00 +0.087 C BRANCH 14 15 ATOM 15 C LIG 1 -0.897 1.917 -1.980 0.00 0.00 +0.103 C ATOM 16 CL LIG 1 -0.836 3.260 -0.811 0.00 0.00 -0.113 Cl ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 7 12 TORSDOF 5 ENDMDL MODEL 3999 REMARK Name = DCSD004063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.037 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.140 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.075 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.017 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.889 -2.232 2.705 0.00 0.00 -0.471 OA ATOM 8 C LIG 1 4.961 -2.799 1.954 0.00 0.00 +0.253 C ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 N LIG 1 -0.315 0.089 2.628 0.00 0.00 -0.189 N ATOM 10 H LIG 1 -0.762 0.881 2.151 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -0.898 -0.197 3.851 0.00 0.00 +0.196 C ATOM 12 S LIG 1 -1.697 0.997 4.718 0.00 0.00 -0.013 S BRANCH 11 13 ATOM 13 N LIG 1 -0.868 -1.474 4.321 0.00 0.00 -0.102 N ATOM 14 H LIG 1 -1.211 -1.737 5.237 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -0.366 -2.197 3.816 0.00 0.00 +0.000 HD ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 5 9 TORSDOF 4 ENDMDL MODEL 4000 REMARK Name = DCSD004064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.049 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.169 A ATOM 5 F LIG 1 1.760 -1.098 4.014 0.00 0.00 -0.202 F ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.168 A ATOM 7 F LIG 1 -0.272 0.067 2.601 0.00 0.00 -0.202 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.033 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 4.001 -2.203 -0.065 0.00 0.00 -0.189 N ATOM 10 H LIG 1 4.895 -2.183 0.439 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 4.105 -2.786 -1.316 0.00 0.00 +0.196 C ATOM 12 S LIG 1 5.565 -2.781 -2.143 0.00 0.00 -0.013 S BRANCH 11 13 ATOM 13 N LIG 1 3.023 -3.418 -1.849 0.00 0.00 -0.102 N ATOM 14 H LIG 1 3.010 -3.802 -2.786 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 2.131 -3.405 -1.367 0.00 0.00 +0.000 HD ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 4001 REMARK Name = DCSD004065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.028 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.060 A ATOM 3 CL LIG 1 4.252 -2.338 -0.223 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.060 A ATOM 6 CL LIG 1 1.747 -1.106 4.396 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 -0.229 0.132 -0.160 0.00 0.00 -0.174 N ATOM 10 H LIG 1 -0.138 0.115 -1.182 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -1.369 0.745 0.344 0.00 0.00 +0.292 C ATOM 12 O LIG 1 -1.738 0.919 1.494 0.00 0.00 -0.266 OA BRANCH 11 13 ATOM 13 C LIG 1 -2.252 1.267 -0.740 0.00 0.00 +0.204 C ATOM 14 N LIG 1 -3.453 0.814 -0.826 0.00 0.00 -0.023 NA BRANCH 14 15 ATOM 15 O LIG 1 -4.082 1.443 -1.903 0.00 0.00 -0.143 OA ATOM 16 H LIG 1 -4.965 1.036 -1.878 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 11 13 ENDBRANCH 8 9 TORSDOF 3 ENDMDL MODEL 4002 REMARK Name = DCSD004066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -7.194 -4.361 -1.068 0.00 0.00 +0.070 A ATOM 2 C LIG 1 -6.936 -3.670 0.115 0.00 0.00 +0.011 A ATOM 3 C LIG 1 -7.811 -2.673 0.545 0.00 0.00 +0.043 A ATOM 4 C LIG 1 -8.945 -2.368 -0.207 0.00 0.00 +0.234 A ATOM 5 C LIG 1 -9.203 -3.059 -1.391 0.00 0.00 +0.235 A ATOM 6 C LIG 1 -8.328 -4.056 -1.821 0.00 0.00 +0.055 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -6.311 -5.388 -1.531 0.00 0.00 +0.100 C ATOM 8 N LIG 1 -5.595 -6.221 -1.905 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 4 9 ATOM 9 O LIG 1 -9.792 -1.391 0.222 0.00 0.00 -0.283 OA ATOM 10 H LIG 1 -9.471 -1.011 1.055 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 5 11 ATOM 11 O LIG 1 -10.306 -2.770 -2.136 0.00 0.00 -0.283 OA ATOM 12 H LIG 1 -10.337 -3.336 -2.923 0.00 0.00 +0.000 HD ENDBRANCH 5 11 BRANCH 2 13 ATOM 13 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.129 C BRANCH 13 14 ATOM 14 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.218 N ATOM 15 C LIG 1 -3.726 -2.985 -0.168 0.00 0.00 +0.255 C ATOM 16 O LIG 1 -3.523 -3.792 -1.056 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 -2.911 -1.790 0.053 0.00 0.00 +0.058 A ATOM 18 C LIG 1 -3.436 -1.106 1.140 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -2.882 0.071 1.598 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -1.760 0.554 0.918 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -1.227 -0.141 -0.186 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.805 -1.332 -0.633 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -4.593 -1.853 1.629 0.00 0.00 +0.255 C ATOM 24 O LIG 1 -5.279 -1.510 2.575 0.00 0.00 -0.270 OA ENDBRANCH 13 14 ENDBRANCH 2 13 TORSDOF 5 ENDMDL MODEL 4003 REMARK Name = DCSD004067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.180 -0.327 6.376 0.00 0.00 +0.175 C ATOM 2 O LIG 1 5.121 -0.122 5.613 0.00 0.00 -0.291 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 5.758 -0.604 8.309 0.00 0.00 +0.007 A ATOM 4 C LIG 1 4.456 -0.588 7.820 0.00 0.00 +0.054 A ATOM 5 C LIG 1 3.424 -0.821 8.715 0.00 0.00 +0.103 A ATOM 6 N LIG 1 3.605 -1.062 10.033 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 4.884 -1.070 10.471 0.00 0.00 +0.138 A ATOM 8 CL LIG 1 5.069 -1.380 12.149 0.00 0.00 -0.061 Cl ATOM 9 C LIG 1 5.984 -0.849 9.658 0.00 0.00 +0.031 A ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 C LIG 1 2.736 -0.321 5.898 0.00 0.00 +0.070 C BRANCH 10 11 ATOM 11 C LIG 1 2.625 -0.052 4.397 0.00 0.00 +0.018 C BRANCH 11 12 ATOM 12 C LIG 1 1.172 -0.093 3.930 0.00 0.00 +0.087 C BRANCH 12 13 ATOM 13 C LIG 1 1.037 0.129 2.434 0.00 0.00 +0.241 C ATOM 14 O LIG 1 1.996 0.321 1.692 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 -0.289 0.089 2.029 0.00 0.00 -0.203 N ATOM 16 H LIG 1 -1.009 -0.077 2.726 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 -0.684 0.274 0.652 0.00 0.00 +0.139 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 4004 REMARK Name = DCSD004068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.075 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.073 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.914 -2.247 2.723 0.00 0.00 -0.160 N ATOM 8 H LIG 1 3.833 -2.235 3.745 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 5.073 -2.871 2.232 0.00 0.00 +0.363 C ATOM 10 O LIG 1 5.391 -3.009 1.053 0.00 0.00 -0.247 OA ATOM 11 N LIG 1 5.874 -3.347 3.261 0.00 0.00 -0.068 N ATOM 12 H LIG 1 6.750 -3.825 3.079 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 5.575 -3.213 4.221 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 14 ATOM 14 C LIG 1 -0.390 0.129 2.675 0.00 0.00 +0.419 C ATOM 15 F LIG 1 -0.010 1.140 3.509 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -1.077 -0.754 3.458 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -1.327 0.673 1.843 0.00 0.00 -0.166 F ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 4005 REMARK Name = DCSD004069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.263 1.116 1.961 0.00 0.00 +0.061 A ATOM 2 C LIG 1 0.331 0.928 0.515 0.00 0.00 +0.169 A ATOM 3 N LIG 1 -0.228 -0.479 0.305 0.00 0.00 -0.176 N ATOM 4 N LIG 1 -0.565 -1.015 1.457 0.00 0.00 -0.160 NA ATOM 5 C LIG 1 -0.322 -1.048 -1.095 0.00 0.00 +0.283 A ATOM 6 O LIG 1 -0.766 -2.166 -1.263 0.00 0.00 -0.265 OA ATOM 7 C LIG 1 0.175 -0.087 -2.102 0.00 0.00 +0.083 A ATOM 8 C LIG 1 0.636 1.124 -1.723 0.00 0.00 +0.105 A ATOM 9 N LIG 1 0.734 1.672 -0.451 0.00 0.00 -0.225 NA ATOM 10 C LIG 1 -0.258 -0.045 2.396 0.00 0.00 +0.124 A ENDROOT TORSDOF 0 ENDMDL MODEL 4006 REMARK Name = DCSD004070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.031 A ATOM 2 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.060 A ATOM 3 CL LIG 1 0.321 -0.525 0.158 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.063 A ATOM 6 CL LIG 1 0.413 4.656 -0.987 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.068 A ATOM 8 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.205 A ATOM 9 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.095 A ATOM 10 BR LIG 1 -5.127 5.755 -1.972 0.00 0.00 -0.044 Br ATOM 11 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.162 A ATOM 12 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.241 NA ATOM 13 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.086 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -6.155 2.815 -1.449 0.00 0.00 +0.435 C ATOM 15 F LIG 1 -6.746 2.377 -0.301 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -6.489 1.904 -2.408 0.00 0.00 -0.164 F ATOM 17 F LIG 1 -6.819 3.957 -1.793 0.00 0.00 -0.164 F ENDBRANCH 11 14 BRANCH 8 18 ATOM 18 O LIG 1 -2.146 5.549 -1.529 0.00 0.00 -0.286 OA ATOM 19 H LIG 1 -2.827 6.197 -1.764 0.00 0.00 +0.000 HD ENDBRANCH 8 18 TORSDOF 2 ENDMDL MODEL 4007 REMARK Name = DCSD004071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.031 A ATOM 2 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.060 A ATOM 3 CL LIG 1 0.321 -0.525 0.158 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.063 A ATOM 6 CL LIG 1 0.413 4.656 -0.987 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.148 A ATOM 9 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.090 A ATOM 10 BR LIG 1 -5.127 5.755 -1.972 0.00 0.00 -0.044 Br ATOM 11 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.162 A ATOM 12 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.241 NA ATOM 13 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.086 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -6.155 2.815 -1.449 0.00 0.00 +0.435 C ATOM 15 F LIG 1 -6.746 2.377 -0.301 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -6.489 1.904 -2.408 0.00 0.00 -0.164 F ATOM 17 F LIG 1 -6.819 3.957 -1.793 0.00 0.00 -0.164 F ENDBRANCH 11 14 BRANCH 8 18 ATOM 18 O LIG 1 -2.146 5.549 -1.529 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 -2.042 6.403 -0.393 0.00 0.00 +0.253 C ENDBRANCH 8 18 TORSDOF 2 ENDMDL MODEL 4008 REMARK Name = DCSD004072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.096 A ATOM 3 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.075 A ATOM 6 CL LIG 1 -2.712 -0.685 -0.211 0.00 0.00 -0.081 Cl ATOM 7 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.013 A ATOM 8 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.208 A ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -6.106 2.792 -1.437 0.00 0.00 +0.038 A ATOM 13 C LIG 1 -6.962 2.944 -0.358 0.00 0.00 +0.100 A ATOM 14 N LIG 1 -8.299 2.759 -0.422 0.00 0.00 -0.242 NA ATOM 15 C LIG 1 -8.800 2.406 -1.627 0.00 0.00 +0.099 A ATOM 16 C LIG 1 -8.030 2.229 -2.765 0.00 0.00 +0.021 A ATOM 17 C LIG 1 -6.658 2.428 -2.660 0.00 0.00 +0.005 A ENDBRANCH 2 12 BRANCH 1 18 ATOM 18 C LIG 1 -4.858 5.393 -1.853 0.00 0.00 +0.105 C ATOM 19 N LIG 1 -5.479 6.328 -2.145 0.00 0.00 -0.191 NA ENDBRANCH 1 18 BRANCH 11 20 ATOM 20 O LIG 1 -2.089 5.525 -1.517 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 -1.137 5.427 -1.368 0.00 0.00 +0.000 HD ENDBRANCH 11 20 TORSDOF 3 ENDMDL MODEL 4009 REMARK Name = DCSD004073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.036 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.272 0.067 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.045 -2.228 -0.094 0.00 0.00 +0.184 C ATOM 9 O LIG 1 4.980 -2.749 0.547 0.00 0.00 -0.290 OA BRANCH 8 10 ATOM 10 C LIG 1 4.072 -2.194 -1.624 0.00 0.00 +0.136 C ATOM 11 BR LIG 1 5.629 -3.128 -2.317 0.00 0.00 -0.072 Br ENDBRANCH 8 10 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 4010 REMARK Name = DCSD004074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.001 A ATOM 2 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.075 A ATOM 4 CL LIG 1 -2.713 -0.685 -0.206 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.092 A ATOM 6 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.249 NA ATOM 7 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -6.157 2.865 -1.462 0.00 0.00 +0.052 C ATOM 9 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.026 A ATOM 10 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.060 A ATOM 11 CL LIG 1 -2.001 5.883 -1.584 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.029 A ATOM 13 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 4011 REMARK Name = DCSD004075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.187 -0.817 -0.691 0.00 0.00 +0.001 A ATOM 2 C LIG 1 -0.397 -2.064 -0.470 0.00 0.00 +0.019 A ATOM 3 C LIG 1 -0.151 -3.108 -1.363 0.00 0.00 +0.093 A ATOM 4 N LIG 1 -0.723 -4.358 -1.161 0.00 0.00 -0.174 N ATOM 5 H LIG 1 -1.322 -4.492 -0.351 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -0.511 -5.419 -2.012 0.00 0.00 +0.443 A ATOM 7 O LIG 1 0.301 -5.222 -3.101 0.00 0.00 -0.371 OA ATOM 8 C LIG 1 0.905 -4.037 -3.383 0.00 0.00 +0.350 A ATOM 9 O LIG 1 1.618 -3.928 -4.373 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -1.026 -6.521 -1.819 0.00 0.00 -0.221 OA ATOM 11 C LIG 1 0.667 -2.916 -2.464 0.00 0.00 +0.090 A ATOM 12 C LIG 1 1.254 -1.667 -2.688 0.00 0.00 -0.014 A ATOM 13 C LIG 1 2.148 -1.367 -3.848 0.00 0.00 +0.031 C ATOM 14 C LIG 1 1.011 -0.619 -1.798 0.00 0.00 -0.004 A ENDROOT TORSDOF 0 ENDMDL MODEL 4012 REMARK Name = DCSD004076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.155 -0.602 4.909 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -1.870 -1.110 4.718 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.141 -1.591 5.806 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.698 -1.565 7.085 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -2.983 -1.057 7.276 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -3.711 -0.576 6.188 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.277 -1.138 3.357 0.00 0.00 +0.341 C ATOM 8 O LIG 1 -1.860 -0.733 2.364 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 -0.026 -1.667 3.394 0.00 0.00 -0.453 OA BRANCH 9 10 ATOM 10 C LIG 1 0.653 -1.747 2.140 0.00 0.00 +0.137 C ATOM 11 C LIG 1 -0.161 -2.638 1.202 0.00 0.00 +0.044 C ATOM 12 C LIG 1 2.029 -2.356 2.399 0.00 0.00 +0.044 C ATOM 13 C LIG 1 0.788 -0.336 1.570 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 -3.578 -1.027 8.643 0.00 0.00 +0.115 C BRANCH 14 15 ATOM 15 C LIG 1 -3.290 0.254 9.409 0.00 0.00 +0.265 C ATOM 16 O LIG 1 -2.679 1.208 8.937 0.00 0.00 -0.271 OA ATOM 17 N LIG 1 -3.794 0.231 10.693 0.00 0.00 -0.087 N ATOM 18 H LIG 1 -3.674 1.024 11.315 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 -4.293 -0.590 11.020 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 4013 REMARK Name = DCSD004077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.037 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.172 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.173 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.046 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 -0.681 0.282 2.915 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.004 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 3.969 -2.188 -0.061 0.00 0.00 -0.468 OA ATOM 9 C LIG 1 3.936 -2.124 -1.485 0.00 0.00 +0.253 C ENDBRANCH 2 8 BRANCH 3 10 ATOM 10 O LIG 1 3.884 -2.230 2.717 0.00 0.00 -0.468 OA ATOM 11 C LIG 1 4.976 -1.393 3.092 0.00 0.00 +0.253 C ENDBRANCH 3 10 BRANCH 7 12 ATOM 12 C LIG 1 -0.280 0.163 -0.253 0.00 0.00 +0.122 C ATOM 13 CL LIG 1 -0.166 1.935 -0.192 0.00 0.00 -0.108 Cl ENDBRANCH 7 12 TORSDOF 3 ENDMDL MODEL 4014 REMARK Name = DCSD004078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.058 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.142 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.239 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.102 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.954 -2.126 4.720 0.00 0.00 +0.300 C ATOM 8 O LIG 1 1.968 -1.902 5.403 0.00 0.00 -0.265 OA ATOM 9 N LIG 1 -0.031 -3.014 5.162 0.00 0.00 -0.087 N ATOM 10 H LIG 1 -0.853 -3.188 4.595 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 N LIG 1 0.123 -3.655 6.378 0.00 0.00 +0.007 NA ATOM 12 H LIG 1 1.122 -3.816 6.502 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -0.300 -4.577 6.281 0.00 0.00 +0.000 HD ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 2 14 ATOM 14 O LIG 1 2.263 0.814 1.098 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 1.928 1.342 -0.185 0.00 0.00 +0.253 C ENDBRANCH 2 14 TORSDOF 3 ENDMDL MODEL 4015 REMARK Name = DCSD004079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.977 -0.303 -0.365 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.559 0.369 -1.438 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.820 -0.014 -1.905 0.00 0.00 +0.000 A ATOM 4 O LIG 1 3.313 0.709 -2.962 0.00 0.00 +0.000 OA ATOM 5 C LIG 1 4.715 0.544 -3.200 0.00 0.00 +0.000 C ATOM 6 C LIG 1 5.112 -0.921 -3.207 0.00 0.00 +0.000 C ATOM 7 C LIG 1 4.849 -1.520 -1.830 0.00 0.00 +0.000 C ATOM 8 C LIG 1 3.495 -1.097 -1.321 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.905 -1.752 -0.230 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.652 -1.359 0.242 0.00 0.00 +0.000 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -1.395 0.421 0.511 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.312 0.090 0.111 0.00 0.00 +0.000 C BRANCH 11 13 ATOM 13 C LIG 1 -2.686 0.814 0.987 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -3.485 -0.100 1.673 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -4.743 0.284 2.137 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.201 1.582 1.916 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.402 2.497 1.230 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -3.144 2.113 0.765 0.00 0.00 +0.000 A ENDBRANCH 11 13 ENDBRANCH 1 12 BRANCH 7 19 ATOM 19 O LIG 1 4.930 -2.938 -1.924 0.00 0.00 +0.000 OA BRANCH 19 20 ATOM 20 SI LIG 1 6.434 -3.678 -1.970 0.00 0.00 +0.000 Si ATOM 21 C LIG 1 7.191 -3.576 -3.689 0.00 0.00 +0.000 C ATOM 22 C LIG 1 7.601 -2.816 -0.768 0.00 0.00 +0.000 C BRANCH 20 23 ATOM 23 C LIG 1 6.319 -5.488 -1.472 0.00 0.00 +0.000 C ATOM 24 C LIG 1 7.715 -6.146 -1.533 0.00 0.00 +0.000 C ATOM 25 C LIG 1 5.371 -6.245 -2.429 0.00 0.00 +0.000 C ATOM 26 C LIG 1 5.774 -5.611 -0.032 0.00 0.00 +0.000 C ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 7 19 TORSDOF 5 ENDMDL MODEL 4016 REMARK Name = DCSD004080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.045 A ATOM 2 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.173 A ATOM 3 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.174 A ATOM 4 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.059 A ATOM 5 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.087 A ATOM 6 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.241 NA ATOM 7 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.156 A ATOM 8 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.065 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.199 A ATOM 10 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.060 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -6.157 2.866 -1.461 0.00 0.00 +0.435 C ATOM 12 F LIG 1 -6.774 2.442 -0.320 0.00 0.00 -0.164 F ATOM 13 F LIG 1 -6.516 1.970 -2.427 0.00 0.00 -0.164 F ATOM 14 F LIG 1 -6.781 4.031 -1.805 0.00 0.00 -0.164 F ENDBRANCH 7 11 BRANCH 2 15 ATOM 15 O LIG 1 1.479 2.167 -0.289 0.00 0.00 -0.468 OA ATOM 16 C LIG 1 1.959 2.476 1.019 0.00 0.00 +0.253 C ENDBRANCH 2 15 BRANCH 3 17 ATOM 17 O LIG 1 0.128 -0.235 0.070 0.00 0.00 -0.468 OA ATOM 18 C LIG 1 0.613 -1.049 -0.996 0.00 0.00 +0.253 C ENDBRANCH 3 17 BRANCH 9 19 ATOM 19 O LIG 1 -2.117 5.535 -1.522 0.00 0.00 -0.286 OA ATOM 20 H LIG 1 -2.781 6.200 -1.760 0.00 0.00 +0.000 HD ENDBRANCH 9 19 TORSDOF 4 ENDMDL MODEL 4017 REMARK Name = DCSD004081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.038 A ATOM 4 BR LIG 1 4.283 -2.456 2.978 0.00 0.00 -0.049 Br ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.044 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 6 8 ATOM 8 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.475 OA BRANCH 8 9 ATOM 9 C LIG 1 -1.550 0.066 1.944 0.00 0.00 +0.217 C BRANCH 9 10 ATOM 10 C LIG 1 -2.667 0.068 2.974 0.00 0.00 +0.161 C BRANCH 10 11 ATOM 11 C LIG 1 -2.702 -1.128 3.933 0.00 0.00 +0.369 C ATOM 12 O LIG 1 -3.153 -0.853 5.083 0.00 0.00 -0.245 OA ATOM 13 O LIG 1 -2.287 -2.230 3.481 0.00 0.00 -0.245 OA ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 6 8 TORSDOF 4 ENDMDL MODEL 4018 REMARK Name = DCSD004082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.062 -0.286 -3.527 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.205 -1.802 -3.556 0.00 0.00 -0.004 A ATOM 3 C LIG 1 1.116 -2.611 -3.233 0.00 0.00 -0.003 A ATOM 4 C LIG 1 1.247 -4.000 -3.259 0.00 0.00 -0.000 A ATOM 5 C LIG 1 2.467 -4.579 -3.608 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.556 -3.770 -3.931 0.00 0.00 -0.000 A ATOM 7 C LIG 1 3.425 -2.381 -3.905 0.00 0.00 -0.003 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 1.756 0.330 -4.851 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.434 0.598 -5.206 0.00 0.00 -0.003 A ATOM 10 C LIG 1 0.147 1.173 -6.444 0.00 0.00 -0.000 A ATOM 11 C LIG 1 1.183 1.481 -7.327 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.505 1.213 -6.971 0.00 0.00 -0.000 A ATOM 13 C LIG 1 2.792 0.638 -5.734 0.00 0.00 -0.003 A ENDBRANCH 1 8 BRANCH 1 16 ATOM 14 C LIG 1 1.262 1.326 -0.763 0.00 0.00 +0.123 C ATOM 15 C LIG 1 1.167 1.585 -2.275 0.00 0.00 +0.089 C ATOM 16 N LIG 1 1.060 0.102 -2.517 0.00 0.00 -0.265 NA ATOM 17 C LIG 1 1.647 -0.111 -1.146 0.00 0.00 +0.089 C BRANCH 14 18 ATOM 18 C LIG 1 2.252 2.093 -0.033 0.00 0.00 +0.075 C ATOM 19 N LIG 1 3.045 2.707 0.551 0.00 0.00 -0.196 NA ENDBRANCH 14 18 ENDBRANCH 1 16 TORSDOF 4 ENDMDL MODEL 4019 REMARK Name = DCSD004083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.005 A ATOM 2 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.195 A ATOM 4 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.896 5.435 -1.869 0.00 0.00 +0.036 C ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.152 A ATOM 7 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.085 A ATOM 9 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.031 A ATOM 10 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.059 A ATOM 11 CL LIG 1 0.321 -0.524 0.160 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.012 A ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 -6.157 2.842 -1.455 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -6.761 2.411 -0.311 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -6.503 1.938 -2.418 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -6.799 3.996 -1.800 0.00 0.00 -0.164 F ENDBRANCH 6 13 BRANCH 3 17 ATOM 17 O LIG 1 -2.099 5.529 -1.518 0.00 0.00 -0.287 OA ATOM 18 H LIG 1 -1.146 5.440 -1.372 0.00 0.00 +0.000 HD ENDBRANCH 3 17 TORSDOF 2 ENDMDL MODEL 4020 REMARK Name = DCSD004084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.980 0.389 0.261 0.00 0.00 +0.001 A ATOM 2 C LIG 1 1.105 1.690 0.754 0.00 0.00 +0.019 A ATOM 3 C LIG 1 2.358 2.213 1.097 0.00 0.00 +0.083 A ATOM 4 N LIG 1 2.409 3.528 1.587 0.00 0.00 -0.245 NA ATOM 5 C LIG 1 3.546 4.050 1.918 0.00 0.00 +0.138 C ATOM 6 C LIG 1 4.865 3.335 1.820 0.00 0.00 +0.119 C ATOM 7 C LIG 1 4.811 1.932 1.291 0.00 0.00 +0.180 C ATOM 8 O LIG 1 5.842 1.279 1.171 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 3.484 1.399 0.934 0.00 0.00 +0.049 A ATOM 10 C LIG 1 3.366 0.094 0.440 0.00 0.00 -0.018 A ATOM 11 C LIG 1 4.526 -0.829 0.241 0.00 0.00 +0.031 C ATOM 12 C LIG 1 2.111 -0.408 0.105 0.00 0.00 -0.004 A ENDROOT BRANCH 5 13 ATOM 13 C LIG 1 3.563 5.464 2.439 0.00 0.00 +0.431 C ATOM 14 F LIG 1 2.818 5.571 3.554 0.00 0.00 -0.165 F ATOM 15 F LIG 1 3.071 6.315 1.521 0.00 0.00 -0.165 F ATOM 16 F LIG 1 4.820 5.843 2.735 0.00 0.00 -0.165 F ENDBRANCH 5 13 TORSDOF 1 ENDMDL MODEL 4021 REMARK Name = DCSD004085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.162 1.006 0.375 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -0.903 1.818 0.765 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -2.297 1.320 0.682 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -2.525 0.168 0.324 0.00 0.00 -0.291 OA ATOM 5 C LIG 1 -3.414 2.249 1.105 0.00 0.00 +0.070 C ATOM 6 C LIG 1 -3.031 3.713 0.945 0.00 0.00 +0.014 C ATOM 7 C LIG 1 -1.738 4.013 1.690 0.00 0.00 +0.046 C ATOM 8 C LIG 1 -0.631 3.103 1.234 0.00 0.00 +0.063 A ATOM 9 N LIG 1 0.630 3.589 1.337 0.00 0.00 -0.238 NA ATOM 10 C LIG 1 1.639 2.777 0.950 0.00 0.00 +0.138 A ATOM 11 CL LIG 1 3.208 3.457 1.101 0.00 0.00 -0.061 Cl ATOM 12 C LIG 1 1.460 1.492 0.467 0.00 0.00 +0.031 A ENDROOT TORSDOF 0 ENDMDL MODEL 4022 REMARK Name = DCSD004086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.569 1.957 3.633 0.00 0.00 +0.175 C ATOM 2 O LIG 1 -1.784 1.786 3.713 0.00 0.00 -0.291 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -0.557 3.179 5.825 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.137 2.690 4.724 0.00 0.00 +0.054 A ATOM 5 C LIG 1 1.505 2.903 4.673 0.00 0.00 +0.103 A ATOM 6 N LIG 1 2.205 3.557 5.627 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 1.496 4.018 6.682 0.00 0.00 +0.138 A ATOM 8 CL LIG 1 2.423 4.841 7.869 0.00 0.00 -0.061 Cl ATOM 9 C LIG 1 0.128 3.857 6.827 0.00 0.00 +0.031 A ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 C LIG 1 0.242 1.444 2.453 0.00 0.00 +0.070 C BRANCH 10 11 ATOM 11 C LIG 1 -0.629 0.730 1.418 0.00 0.00 +0.018 C BRANCH 11 12 ATOM 12 C LIG 1 0.212 0.185 0.263 0.00 0.00 +0.086 C BRANCH 12 13 ATOM 13 C LIG 1 -0.624 -0.568 -0.764 0.00 0.00 +0.226 C ATOM 14 O LIG 1 -1.843 -0.686 -0.614 0.00 0.00 -0.275 OA ATOM 15 N LIG 1 0.072 -1.099 -1.856 0.00 0.00 -0.276 N ATOM 16 C LIG 1 -0.655 -1.838 -2.880 0.00 0.00 +0.115 C ATOM 17 C LIG 1 1.512 -0.986 -2.076 0.00 0.00 +0.115 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 4023 REMARK Name = DCSD004087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.001 A ATOM 2 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.075 A ATOM 4 CL LIG 1 -2.713 -0.684 -0.208 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.095 A ATOM 6 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.241 NA ATOM 7 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.152 A ATOM 8 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.037 A ATOM 9 C LIG 1 -4.896 5.435 -1.871 0.00 0.00 +0.036 C ATOM 10 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.172 A ATOM 11 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.005 A ENDROOT BRANCH 7 13 ATOM 13 C LIG 1 -6.157 2.841 -1.454 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -6.760 2.410 -0.310 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -6.503 1.938 -2.417 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -6.800 3.995 -1.798 0.00 0.00 -0.164 F ENDBRANCH 7 13 BRANCH 10 17 ATOM 17 O LIG 1 -2.099 5.529 -1.518 0.00 0.00 -0.338 OA BRANCH 17 18 ATOM 18 S LIG 1 -1.522 6.017 -2.968 0.00 0.00 +0.222 S ATOM 19 O LIG 1 -2.566 6.701 -3.703 0.00 0.00 -0.128 OA ATOM 20 O LIG 1 -0.725 4.959 -3.557 0.00 0.00 -0.128 OA BRANCH 18 21 ATOM 21 C LIG 1 -0.413 7.239 -2.346 0.00 0.00 +0.556 C ATOM 22 F LIG 1 0.359 7.753 -3.334 0.00 0.00 -0.148 F ATOM 23 F LIG 1 0.422 6.728 -1.409 0.00 0.00 -0.148 F ATOM 24 F LIG 1 -1.077 8.273 -1.775 0.00 0.00 -0.148 F ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 10 17 TORSDOF 4 ENDMDL MODEL 4024 REMARK Name = DCSD004088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.373 1.111 1.034 0.00 0.00 -0.263 NA ATOM 2 C LIG 1 -0.442 -0.222 1.650 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -0.764 -1.279 0.592 0.00 0.00 +0.036 C ATOM 4 C LIG 1 0.268 -1.280 -0.532 0.00 0.00 +0.159 C ATOM 5 C LIG 1 0.455 0.144 -1.022 0.00 0.00 +0.177 C ATOM 6 O LIG 1 0.497 0.429 -2.218 0.00 0.00 -0.294 OA ATOM 7 C LIG 1 0.703 1.190 0.043 0.00 0.00 +0.138 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -0.157 -2.228 -1.608 0.00 0.00 +0.324 C ATOM 9 O LIG 1 -0.853 -1.914 -2.564 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 0.349 -3.468 -1.349 0.00 0.00 -0.448 OA BRANCH 10 11 ATOM 11 C LIG 1 0.018 -4.480 -2.305 0.00 0.00 +0.209 C ATOM 12 C LIG 1 0.650 -5.787 -1.878 0.00 0.00 +0.051 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 13 ATOM 13 C LIG 1 -0.187 2.136 2.062 0.00 0.00 +0.100 C BRANCH 13 17 ATOM 14 C LIG 1 -1.548 5.988 0.749 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.427 5.123 1.401 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -1.984 3.870 1.827 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -0.663 3.484 1.602 0.00 0.00 -0.006 A ATOM 18 C LIG 1 0.216 4.349 0.951 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -0.227 5.602 0.524 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 4025 REMARK Name = DCSD004089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.748 1.155 3.009 0.00 0.00 -0.151 A ATOM 2 C LIG 1 -0.430 1.515 1.696 0.00 0.00 -0.713 A ATOM 3 C LIG 1 -0.108 0.520 0.779 0.00 0.00 +0.052 A ATOM 4 C LIG 1 -0.110 -0.825 1.189 0.00 0.00 +0.188 A ATOM 5 S LIG 1 0.348 -1.993 -0.117 0.00 0.00 +0.176 S ATOM 6 C LIG 1 0.496 -0.576 -1.236 0.00 0.00 +0.188 A ATOM 7 C LIG 1 0.846 -0.674 -2.576 0.00 0.00 +0.564 A ATOM 8 C LIG 1 0.938 0.500 -3.323 0.00 0.00 +0.018 A ATOM 9 C LIG 1 0.686 1.743 -2.727 0.00 0.00 -0.177 A ATOM 10 C LIG 1 0.338 1.830 -1.376 0.00 0.00 -0.173 A ATOM 11 C LIG 1 -0.420 -1.193 2.491 0.00 0.00 -0.099 A ATOM 12 C LIG 1 0.243 0.664 -0.624 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -0.743 -0.190 3.403 0.00 0.00 -0.146 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -1.336 -2.477 -0.588 0.00 0.00 +0.589 C ATOM 15 F LIG 1 -1.367 -3.020 -1.828 0.00 0.00 -0.122 F ATOM 16 F LIG 1 -1.845 -3.394 0.268 0.00 0.00 -0.122 F ATOM 17 F LIG 1 -2.177 -1.415 -0.590 0.00 0.00 -0.122 F ENDBRANCH 5 14 TORSDOF 1 ENDMDL MODEL 4026 REMARK Name = DCSD004090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.076 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.293 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.113 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.155 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.092 A ATOM 6 CL LIG 1 -0.583 0.231 2.762 0.00 0.00 -0.079 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.021 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.018 -2.217 -0.078 0.00 0.00 +0.081 N ATOM 9 O LIG 1 4.939 -2.746 0.589 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 4.035 -2.189 -1.332 0.00 0.00 -0.576 OA ENDBRANCH 2 8 BRANCH 4 11 ATOM 11 O LIG 1 1.782 -1.117 4.038 0.00 0.00 -0.470 OA ATOM 12 C LIG 1 2.385 -0.022 4.724 0.00 0.00 +0.253 C ENDBRANCH 4 11 TORSDOF 2 ENDMDL MODEL 4027 REMARK Name = DCSD004091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.477 5.742 -3.064 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.256 5.069 -3.117 0.00 0.00 -0.006 A ATOM 3 C LIG 1 1.147 5.583 -2.443 0.00 0.00 -0.000 A ATOM 4 C LIG 1 1.260 6.769 -1.717 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.481 7.441 -1.664 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.590 6.927 -2.338 0.00 0.00 +0.000 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 5.752 4.637 -5.811 0.00 0.00 +0.000 A ATOM 8 C LIG 1 4.628 5.104 -5.130 0.00 0.00 +0.001 A ATOM 9 C LIG 1 4.664 5.254 -3.744 0.00 0.00 +0.013 A ATOM 10 C LIG 1 5.825 4.939 -3.038 0.00 0.00 +0.048 A ATOM 11 C LIG 1 6.950 4.473 -3.719 0.00 0.00 +0.015 A ATOM 12 C LIG 1 6.913 4.322 -5.105 0.00 0.00 +0.001 A BRANCH 10 13 ATOM 13 N LIG 1 5.890 5.080 -1.633 0.00 0.00 -0.304 N ATOM 14 C LIG 1 4.973 4.350 -0.782 0.00 0.00 +0.112 C ATOM 15 C LIG 1 6.864 5.966 -1.032 0.00 0.00 +0.112 C ENDBRANCH 10 13 ENDBRANCH 1 9 BRANCH 2 16 ATOM 16 P LIG 1 2.025 3.516 -4.042 0.00 0.00 -0.057 P BRANCH 16 17 ATOM 17 C LIG 1 0.975 2.491 -2.896 0.00 0.00 +0.021 C ATOM 18 C LIG 1 1.673 2.303 -1.543 0.00 0.00 +0.005 C ATOM 19 C LIG 1 0.845 1.427 -0.604 0.00 0.00 +0.000 C ATOM 20 C LIG 1 0.502 0.085 -1.242 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -0.189 0.266 -2.591 0.00 0.00 +0.000 C ATOM 22 C LIG 1 0.636 1.139 -3.535 0.00 0.00 +0.005 C ENDBRANCH 16 17 BRANCH 16 23 ATOM 23 C LIG 1 0.704 3.986 -5.268 0.00 0.00 +0.021 C ATOM 24 C LIG 1 0.664 2.986 -6.431 0.00 0.00 +0.005 C ATOM 25 C LIG 1 -0.384 3.380 -7.470 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -0.173 4.806 -7.970 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -0.128 5.804 -6.818 0.00 0.00 +0.000 C ATOM 28 C LIG 1 0.921 5.417 -5.777 0.00 0.00 +0.005 C ENDBRANCH 16 23 ENDBRANCH 2 16 TORSDOF 5 ENDMDL MODEL 4028 REMARK Name = DCSD004092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.961 0.818 -0.392 0.00 0.00 +0.052 C ATOM 2 C LIG 1 -0.495 1.086 -0.215 0.00 0.00 +0.152 C ATOM 3 N LIG 1 -0.990 -0.289 0.033 0.00 0.00 -0.234 N ATOM 4 N LIG 1 0.000 -1.204 0.011 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 -2.380 -0.659 0.276 0.00 0.00 +0.155 C ATOM 6 C LIG 1 1.158 -0.502 -0.250 0.00 0.00 +0.082 C ATOM 7 C LIG 1 2.454 -1.224 -0.347 0.00 0.00 +0.054 C ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -1.039 1.683 -1.399 0.00 0.00 -0.171 N ATOM 9 H LIG 1 -1.329 1.060 -2.157 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 -1.216 3.033 -1.635 0.00 0.00 +0.198 C ATOM 11 S LIG 1 -1.864 3.598 -3.070 0.00 0.00 -0.013 S BRANCH 10 12 ATOM 12 N LIG 1 -0.838 3.894 -0.642 0.00 0.00 -0.102 N ATOM 13 H LIG 1 -0.942 4.897 -0.755 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -0.441 3.579 0.237 0.00 0.00 +0.000 HD ENDBRANCH 10 12 ENDBRANCH 8 10 ENDBRANCH 2 8 TORSDOF 3 ENDMDL MODEL 4029 REMARK Name = DCSD004093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.450 -1.893 1.411 0.00 0.00 +0.006 A ATOM 2 C LIG 1 1.712 -3.054 1.654 0.00 0.00 +0.069 A ATOM 3 C LIG 1 2.364 -4.253 2.223 0.00 0.00 +0.180 C ATOM 4 O LIG 1 3.555 -4.259 2.507 0.00 0.00 -0.291 OA ATOM 5 C LIG 1 1.492 -5.473 2.359 0.00 0.00 +0.117 C ATOM 6 C LIG 1 0.059 -5.037 2.601 0.00 0.00 +0.213 C ATOM 7 O LIG 1 -0.427 -4.219 1.534 0.00 0.00 -0.475 OA ATOM 8 C LIG 1 0.355 -3.112 1.321 0.00 0.00 +0.141 A ATOM 9 C LIG 1 -0.257 -2.016 0.712 0.00 0.00 +0.045 A ATOM 10 C LIG 1 0.478 -0.856 0.467 0.00 0.00 +0.098 A ATOM 11 C LIG 1 1.827 -0.793 0.820 0.00 0.00 +0.008 A ENDROOT BRANCH 10 12 ATOM 12 C LIG 1 -0.162 0.291 -0.157 0.00 0.00 +0.464 C ATOM 13 N LIG 1 -1.155 0.030 -0.989 0.00 0.00 +0.216 NA BRANCH 12 14 ATOM 14 N LIG 1 0.237 1.607 0.096 0.00 0.00 +0.221 N ATOM 15 H LIG 1 -0.237 2.394 -0.333 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 0.983 1.825 0.747 0.00 0.00 +0.000 HD ENDBRANCH 12 14 BRANCH 13 17 ATOM 17 O LIG 1 -1.701 1.197 -1.534 0.00 0.00 -0.011 OA ATOM 18 H LIG 1 -2.399 0.836 -2.107 0.00 0.00 +0.000 HD ENDBRANCH 13 17 ENDBRANCH 10 12 TORSDOF 3 ENDMDL MODEL 4030 REMARK Name = DCSD004094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.162 1.006 0.375 0.00 0.00 +0.009 A ATOM 2 C LIG 1 -0.903 1.818 0.765 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -2.297 1.320 0.682 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -2.525 0.168 0.324 0.00 0.00 -0.291 OA ATOM 5 C LIG 1 -3.414 2.249 1.105 0.00 0.00 +0.070 C ATOM 6 C LIG 1 -3.031 3.713 0.945 0.00 0.00 +0.014 C ATOM 7 C LIG 1 -1.738 4.013 1.690 0.00 0.00 +0.046 C ATOM 8 C LIG 1 -0.631 3.103 1.234 0.00 0.00 +0.065 A ATOM 9 N LIG 1 0.630 3.589 1.337 0.00 0.00 -0.212 NA ATOM 10 C LIG 1 1.639 2.777 0.950 0.00 0.00 +0.279 A ATOM 11 C LIG 1 1.460 1.492 0.467 0.00 0.00 +0.063 A ENDROOT BRANCH 10 12 ATOM 12 O LIG 1 2.912 3.276 1.053 0.00 0.00 -0.265 OA ATOM 13 H LIG 1 3.548 2.613 0.752 0.00 0.00 +0.000 HD ENDBRANCH 10 12 TORSDOF 1 ENDMDL MODEL 4031 REMARK Name = DCSD004095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.031 A ATOM 2 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.060 A ATOM 3 CL LIG 1 0.321 -0.525 0.160 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.063 A ATOM 6 CL LIG 1 0.403 4.661 -0.991 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.067 A ATOM 8 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.199 A ATOM 9 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.065 A ATOM 10 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.156 A ATOM 11 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.241 NA ATOM 12 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.086 A ENDROOT BRANCH 10 13 ATOM 13 C LIG 1 -6.157 2.866 -1.462 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -6.775 2.443 -0.321 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -6.515 1.970 -2.428 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -6.781 4.031 -1.807 0.00 0.00 -0.164 F ENDBRANCH 10 13 BRANCH 8 17 ATOM 17 O LIG 1 -2.182 5.561 -1.536 0.00 0.00 -0.286 OA ATOM 18 H LIG 1 -2.881 6.191 -1.770 0.00 0.00 +0.000 HD ENDBRANCH 8 17 TORSDOF 2 ENDMDL MODEL 4032 REMARK Name = DCSD004096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.062 0.298 1.010 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.971 1.131 1.409 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -0.884 2.005 2.437 0.00 0.00 -0.241 NA ATOM 4 C LIG 1 0.296 2.043 3.095 0.00 0.00 +0.117 A ATOM 5 C LIG 1 1.388 1.252 2.775 0.00 0.00 +0.117 A ATOM 6 C LIG 1 1.260 0.365 1.712 0.00 0.00 +0.022 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 2.586 1.342 3.502 0.00 0.00 -0.043 N ATOM 8 H LIG 1 3.360 0.745 3.234 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 N LIG 1 2.707 2.202 4.530 0.00 0.00 +0.223 NA ATOM 10 N LIG 1 3.828 2.161 5.069 0.00 0.00 +0.010 NA ATOM 11 N LIG 1 4.945 2.125 5.612 0.00 0.00 -0.326 NA ATOM 12 H LIG 1 5.559 1.438 5.162 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 5 7 TORSDOF 2 ENDMDL MODEL 4033 REMARK Name = DCSD004097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.289 -3.418 3.310 0.00 0.00 +0.274 C ATOM 2 O LIG 1 1.442 -2.217 3.481 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 0.344 -3.955 2.351 0.00 0.00 -0.153 N ATOM 4 H LIG 1 0.317 -4.965 2.264 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.540 -3.313 1.567 0.00 0.00 +0.171 C ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 3.384 -4.055 4.472 0.00 0.00 +0.011 A ATOM 7 C LIG 1 2.103 -4.409 4.048 0.00 0.00 +0.089 A ATOM 8 C LIG 1 1.605 -5.683 4.323 0.00 0.00 +0.146 A ATOM 9 C LIG 1 2.388 -6.602 5.021 0.00 0.00 +0.074 A ATOM 10 C LIG 1 3.668 -6.248 5.445 0.00 0.00 +0.142 A ATOM 11 C LIG 1 4.167 -4.974 5.170 0.00 0.00 +0.037 A BRANCH 8 12 ATOM 12 O LIG 1 0.355 -6.048 3.918 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 -0.070 -7.370 4.244 0.00 0.00 +0.253 C ENDBRANCH 8 12 BRANCH 10 14 ATOM 14 O LIG 1 4.432 -7.144 6.128 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 3.861 -8.428 6.374 0.00 0.00 +0.253 C ENDBRANCH 10 14 ENDBRANCH 1 7 BRANCH 5 16 ATOM 16 S LIG 1 -0.749 -1.563 1.665 0.00 0.00 -0.080 S ATOM 17 C LIG 1 -1.978 -1.489 2.989 0.00 0.00 +0.077 C ENDBRANCH 5 16 BRANCH 5 18 ATOM 18 N LIG 1 -1.386 -3.888 0.699 0.00 0.00 -0.191 N ATOM 19 H LIG 1 -2.006 -3.249 0.209 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -1.524 -5.225 0.434 0.00 0.00 +0.072 A ATOM 21 C LIG 1 -0.419 -6.072 0.523 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -0.560 -7.433 0.254 0.00 0.00 +0.100 A ATOM 23 C LIG 1 -1.806 -7.948 -0.105 0.00 0.00 +0.144 A ATOM 24 F LIG 1 -1.951 -9.254 -0.367 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -2.911 -7.101 -0.195 0.00 0.00 +0.031 A ATOM 26 C LIG 1 -2.770 -5.740 0.075 0.00 0.00 +0.019 A BRANCH 22 27 ATOM 27 C LIG 1 0.623 -8.336 0.349 0.00 0.00 +0.421 C ATOM 28 F LIG 1 0.906 -8.958 -0.832 0.00 0.00 -0.166 F ATOM 29 F LIG 1 0.473 -9.339 1.265 0.00 0.00 -0.166 F ATOM 30 F LIG 1 1.774 -7.694 0.710 0.00 0.00 -0.166 F ENDBRANCH 22 27 ENDBRANCH 18 20 ENDBRANCH 5 18 TORSDOF 7 ENDMDL MODEL 4034 REMARK Name = DCSD004098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.289 -3.418 3.310 0.00 0.00 +0.271 C ATOM 2 O LIG 1 1.442 -2.217 3.481 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 0.344 -3.955 2.351 0.00 0.00 -0.153 N ATOM 4 H LIG 1 0.317 -4.965 2.264 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.540 -3.313 1.567 0.00 0.00 +0.171 C ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 3.488 -4.373 3.885 0.00 0.00 +0.009 A ATOM 7 C LIG 1 2.103 -4.409 4.048 0.00 0.00 +0.066 A ATOM 8 C LIG 1 1.524 -5.360 4.889 0.00 0.00 +0.065 A ATOM 9 CL LIG 1 -0.186 -5.437 5.119 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 2.330 -6.275 5.566 0.00 0.00 +0.048 A ATOM 11 C LIG 1 3.715 -6.239 5.403 0.00 0.00 +0.140 A ATOM 12 C LIG 1 4.293 -5.288 4.562 0.00 0.00 +0.037 A BRANCH 11 13 ATOM 13 O LIG 1 4.502 -7.132 6.064 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 5.910 -7.037 5.852 0.00 0.00 +0.253 C ENDBRANCH 11 13 ENDBRANCH 1 7 BRANCH 5 15 ATOM 15 S LIG 1 -0.749 -1.563 1.665 0.00 0.00 -0.080 S ATOM 16 C LIG 1 -1.978 -1.489 2.989 0.00 0.00 +0.077 C ENDBRANCH 5 15 BRANCH 5 17 ATOM 17 N LIG 1 -1.386 -3.888 0.699 0.00 0.00 -0.191 N ATOM 18 H LIG 1 -2.006 -3.249 0.209 0.00 0.00 +0.000 HD BRANCH 17 19 ATOM 19 C LIG 1 -1.524 -5.225 0.434 0.00 0.00 +0.072 A ATOM 20 C LIG 1 -0.419 -6.072 0.523 0.00 0.00 +0.023 A ATOM 21 C LIG 1 -0.560 -7.433 0.254 0.00 0.00 +0.100 A ATOM 22 C LIG 1 -1.806 -7.948 -0.105 0.00 0.00 +0.144 A ATOM 23 F LIG 1 -1.951 -9.254 -0.367 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -2.911 -7.101 -0.195 0.00 0.00 +0.031 A ATOM 25 C LIG 1 -2.770 -5.740 0.075 0.00 0.00 +0.019 A BRANCH 21 26 ATOM 26 C LIG 1 0.623 -8.336 0.349 0.00 0.00 +0.421 C ATOM 27 F LIG 1 0.906 -8.958 -0.832 0.00 0.00 -0.166 F ATOM 28 F LIG 1 0.473 -9.339 1.265 0.00 0.00 -0.166 F ATOM 29 F LIG 1 1.774 -7.694 0.710 0.00 0.00 -0.166 F ENDBRANCH 21 26 ENDBRANCH 17 19 ENDBRANCH 5 17 TORSDOF 6 ENDMDL MODEL 4035 REMARK Name = DCSD004099 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.225 1.163 -2.238 0.00 0.00 -0.264 NA ATOM 2 C LIG 1 1.260 0.120 -2.300 0.00 0.00 +0.078 C ATOM 3 C LIG 1 1.629 -0.361 -0.892 0.00 0.00 +0.050 C ATOM 4 C LIG 1 0.407 -0.878 -0.128 0.00 0.00 +0.052 C ATOM 5 C LIG 1 0.771 -1.204 1.303 0.00 0.00 +0.278 C ATOM 6 O LIG 1 1.755 -1.898 1.552 0.00 0.00 -0.266 OA ATOM 7 N LIG 1 -0.061 -0.728 2.286 0.00 0.00 -0.193 NA ATOM 8 C LIG 1 -1.017 0.097 2.003 0.00 0.00 +0.142 C ATOM 9 N LIG 1 -1.336 0.594 0.767 0.00 0.00 -0.234 NA ATOM 10 C LIG 1 -0.675 0.155 -0.252 0.00 0.00 +0.077 C ATOM 11 C LIG 1 -1.010 0.652 -1.637 0.00 0.00 +0.119 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -1.900 0.598 3.113 0.00 0.00 +0.059 C ATOM 13 C LIG 1 -1.083 1.372 4.141 0.00 0.00 +0.008 C ATOM 14 C LIG 1 -2.637 -0.567 3.762 0.00 0.00 +0.008 C ENDBRANCH 8 12 BRANCH 1 15 ATOM 15 C LIG 1 -0.047 1.690 -3.576 0.00 0.00 +0.099 C BRANCH 15 19 ATOM 16 C LIG 1 -1.726 5.636 -3.438 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -0.342 5.468 -3.499 0.00 0.00 -0.000 A ATOM 18 C LIG 1 0.203 4.185 -3.545 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -0.635 3.070 -3.528 0.00 0.00 -0.006 A ATOM 20 C LIG 1 -2.018 3.238 -3.467 0.00 0.00 -0.003 A ATOM 21 C LIG 1 -2.564 4.521 -3.422 0.00 0.00 -0.000 A ENDBRANCH 15 19 ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 4036 REMARK Name = DCSD004100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.540 -3.313 1.567 0.00 0.00 +0.171 C ATOM 2 N LIG 1 0.344 -3.955 2.351 0.00 0.00 -0.153 N ATOM 3 H LIG 1 0.317 -4.965 2.264 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 1.289 -3.418 3.310 0.00 0.00 +0.271 C ATOM 5 O LIG 1 1.442 -2.217 3.481 0.00 0.00 -0.268 OA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 2.103 -4.409 4.048 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.611 -5.698 4.258 0.00 0.00 +0.037 A ATOM 8 C LIG 1 2.378 -6.632 4.953 0.00 0.00 +0.174 A ATOM 9 F LIG 1 1.900 -7.868 5.151 0.00 0.00 -0.201 F ATOM 10 C LIG 1 3.637 -6.278 5.439 0.00 0.00 +0.166 A ATOM 11 C LIG 1 4.128 -4.990 5.230 0.00 0.00 +0.039 A ATOM 12 C LIG 1 3.361 -4.055 4.535 0.00 0.00 +0.008 A BRANCH 10 13 ATOM 13 O LIG 1 4.386 -7.190 6.118 0.00 0.00 -0.469 OA ATOM 14 C LIG 1 5.663 -6.761 6.587 0.00 0.00 +0.253 C ENDBRANCH 10 13 ENDBRANCH 4 6 BRANCH 1 15 ATOM 15 N LIG 1 -1.386 -3.888 0.699 0.00 0.00 -0.191 N ATOM 16 H LIG 1 -2.006 -3.249 0.209 0.00 0.00 +0.000 HD BRANCH 15 21 ATOM 17 C LIG 1 -2.909 -7.102 -0.195 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -1.804 -7.948 -0.105 0.00 0.00 +0.037 A ATOM 19 C LIG 1 -0.558 -7.433 0.254 0.00 0.00 +0.148 A ATOM 20 C LIG 1 -0.418 -6.071 0.523 0.00 0.00 +0.054 A ATOM 21 C LIG 1 -1.524 -5.225 0.434 0.00 0.00 +0.075 A ATOM 22 C LIG 1 -2.769 -5.741 0.075 0.00 0.00 +0.017 A BRANCH 19 23 ATOM 23 O LIG 1 0.520 -8.258 0.342 0.00 0.00 -0.404 OA BRANCH 23 24 ATOM 24 C LIG 1 1.188 -8.364 1.594 0.00 0.00 +0.575 C ATOM 25 F LIG 1 1.792 -9.564 1.723 0.00 0.00 -0.133 F ATOM 26 F LIG 1 2.142 -7.408 1.661 0.00 0.00 -0.133 F ATOM 27 F LIG 1 0.331 -8.168 2.619 0.00 0.00 -0.133 F ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 15 21 ENDBRANCH 1 15 BRANCH 1 28 ATOM 28 S LIG 1 -0.749 -1.563 1.665 0.00 0.00 -0.080 S ATOM 29 C LIG 1 -1.978 -1.489 2.989 0.00 0.00 +0.077 C ENDBRANCH 1 28 TORSDOF 7 ENDMDL MODEL 4037 REMARK Name = DCSD004101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.374 1.466 1.659 0.00 0.00 +0.002 C ATOM 2 C LIG 1 2.406 0.833 2.541 0.00 0.00 +0.002 C ATOM 3 C LIG 1 1.119 0.697 2.178 0.00 0.00 +0.021 C ATOM 4 C LIG 1 0.654 1.242 0.870 0.00 0.00 +0.100 C ATOM 5 N LIG 1 -0.326 0.415 0.143 0.00 0.00 -0.229 NA ATOM 6 C LIG 1 0.198 0.286 -1.043 0.00 0.00 +0.139 C ATOM 7 N LIG 1 1.473 0.760 -1.246 0.00 0.00 -0.229 NA ATOM 8 C LIG 1 1.809 1.229 -0.096 0.00 0.00 +0.100 C ATOM 9 C LIG 1 3.137 1.671 0.354 0.00 0.00 +0.021 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.483 -0.438 -2.170 0.00 0.00 +0.061 C ATOM 11 C LIG 1 -1.868 -0.930 -1.743 0.00 0.00 +0.026 C ATOM 12 C LIG 1 -2.891 0.205 -1.675 0.00 0.00 +0.089 C ATOM 13 N LIG 1 -2.953 0.948 -2.934 0.00 0.00 -0.218 NA ATOM 14 H LIG 1 -3.643 1.694 -2.850 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -1.654 1.528 -3.273 0.00 0.00 +0.089 C ATOM 16 C LIG 1 -0.577 0.451 -3.411 0.00 0.00 +0.026 C ENDBRANCH 6 10 TORSDOF 1 ENDMDL MODEL 4038 REMARK Name = DCSD004102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.301 0.375 1.220 0.00 0.00 +0.175 C ATOM 2 N LIG 1 1.519 -0.251 1.109 0.00 0.00 -0.142 NA ATOM 3 N LIG 1 1.546 -0.955 0.050 0.00 0.00 -0.152 NA ATOM 4 C LIG 1 0.193 -1.000 -0.540 0.00 0.00 +0.078 C ATOM 5 C LIG 1 0.029 -0.380 -1.911 0.00 0.00 +0.048 C ATOM 6 C LIG 1 -1.424 0.142 -1.882 0.00 0.00 +0.011 C ATOM 7 C LIG 1 -1.709 0.577 -0.431 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -0.537 0.001 0.261 0.00 0.00 +0.019 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 0.082 1.491 2.125 0.00 0.00 +0.361 C ATOM 10 O LIG 1 -0.911 2.212 2.099 0.00 0.00 -0.243 OA BRANCH 9 11 ATOM 11 O LIG 1 1.139 1.588 2.978 0.00 0.00 -0.444 OA BRANCH 11 12 ATOM 12 C LIG 1 1.069 2.647 3.938 0.00 0.00 +0.209 C ATOM 13 C LIG 1 2.313 2.613 4.800 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 4039 REMARK Name = DCSD004631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.244 2.958 -4.782 0.00 0.00 +0.009 A ATOM 2 C LIG 1 1.208 2.233 -5.489 0.00 0.00 +0.076 A ATOM 3 C LIG 1 1.131 2.125 -6.964 0.00 0.00 +0.282 A ATOM 4 O LIG 1 0.232 2.663 -7.599 0.00 0.00 -0.265 OA ATOM 5 N LIG 1 2.148 1.378 -7.533 0.00 0.00 -0.185 N ATOM 6 H LIG 1 2.160 1.262 -8.542 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 3.145 0.787 -6.792 0.00 0.00 +0.202 A ATOM 8 N LIG 1 3.250 0.855 -5.507 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 2.265 1.593 -4.822 0.00 0.00 +0.091 A ATOM 10 C LIG 1 2.339 1.693 -3.429 0.00 0.00 +0.056 A ATOM 11 C LIG 1 1.378 2.415 -2.718 0.00 0.00 +0.140 A ATOM 12 C LIG 1 0.334 3.046 -3.393 0.00 0.00 +0.037 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 1.463 2.505 -1.351 0.00 0.00 -0.475 OA BRANCH 13 14 ATOM 14 C LIG 1 0.247 2.637 -0.638 0.00 0.00 +0.205 C BRANCH 14 15 ATOM 15 C LIG 1 0.417 1.997 0.736 0.00 0.00 +0.046 C ATOM 16 C LIG 1 -0.846 2.171 1.586 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -0.719 1.446 2.927 0.00 0.00 +0.072 C ATOM 18 N LIG 1 -0.421 0.021 2.733 0.00 0.00 -0.270 NA ATOM 19 C LIG 1 0.831 -0.163 1.986 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.757 0.508 0.612 0.00 0.00 +0.021 C BRANCH 18 21 ATOM 21 C LIG 1 -0.354 -0.669 4.021 0.00 0.00 +0.111 C BRANCH 21 22 ATOM 22 C LIG 1 -1.732 -0.892 4.604 0.00 0.00 +0.210 C ATOM 23 F LIG 1 -1.611 -1.545 5.792 0.00 0.00 -0.233 F ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 11 13 TORSDOF 5 ENDMDL MODEL 4040 REMARK Name = DCSD004632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.494 -2.675 -5.056 0.00 0.00 +0.009 A ATOM 2 C LIG 1 -6.280 -1.524 -5.166 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -7.261 -1.389 -6.267 0.00 0.00 +0.282 A ATOM 4 O LIG 1 -7.411 -2.272 -7.103 0.00 0.00 -0.265 OA ATOM 5 N LIG 1 -7.970 -0.199 -6.254 0.00 0.00 -0.185 N ATOM 6 H LIG 1 -8.661 -0.038 -6.981 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -7.778 0.774 -5.301 0.00 0.00 +0.202 A ATOM 8 N LIG 1 -6.935 0.698 -4.326 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 -6.158 -0.474 -4.242 0.00 0.00 +0.091 A ATOM 10 C LIG 1 -5.232 -0.600 -3.201 0.00 0.00 +0.056 A ATOM 11 C LIG 1 -4.445 -1.748 -3.088 0.00 0.00 +0.140 A ATOM 12 C LIG 1 -4.576 -2.783 -4.013 0.00 0.00 +0.037 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 -3.539 -1.858 -2.062 0.00 0.00 -0.475 OA BRANCH 13 14 ATOM 14 C LIG 1 -2.377 -2.628 -2.309 0.00 0.00 +0.207 C BRANCH 14 15 ATOM 15 C LIG 1 -1.235 -2.066 -1.464 0.00 0.00 +0.060 C ATOM 16 C LIG 1 0.035 -2.919 -1.626 0.00 0.00 +0.076 C ATOM 17 N LIG 1 1.146 -2.374 -0.832 0.00 0.00 -0.268 NA ATOM 18 C LIG 1 1.464 -0.998 -1.237 0.00 0.00 +0.072 C ATOM 19 C LIG 1 0.253 -0.081 -1.065 0.00 0.00 +0.018 C ATOM 20 C LIG 1 -0.955 -0.606 -1.835 0.00 0.00 +0.006 C BRANCH 17 21 ATOM 21 C LIG 1 2.328 -3.228 -0.953 0.00 0.00 +0.145 C BRANCH 21 22 ATOM 22 C LIG 1 2.167 -4.481 -0.119 0.00 0.00 +0.334 C ATOM 23 F LIG 1 3.288 -5.237 -0.232 0.00 0.00 -0.197 F ATOM 24 F LIG 1 2.054 -4.153 1.193 0.00 0.00 -0.197 F ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 11 13 TORSDOF 5 ENDMDL MODEL 4041 REMARK Name = DCSD004633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.773 -1.581 1.267 0.00 0.00 -0.194 N ATOM 2 H LIG 1 6.605 -1.695 1.835 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 4.955 -0.501 1.683 0.00 0.00 +0.155 A ATOM 4 N LIG 1 4.236 0.115 0.726 0.00 0.00 -0.207 NA ATOM 5 C LIG 1 3.476 1.131 1.165 0.00 0.00 +0.200 A ATOM 6 N LIG 1 3.369 1.579 2.433 0.00 0.00 -0.224 NA ATOM 7 C LIG 1 4.101 0.941 3.363 0.00 0.00 +0.086 A ATOM 8 C LIG 1 4.054 1.334 4.698 0.00 0.00 +0.019 A ATOM 9 C LIG 1 4.807 0.684 5.679 0.00 0.00 +0.005 A ATOM 10 C LIG 1 5.629 -0.383 5.334 0.00 0.00 +0.035 A ATOM 11 C LIG 1 5.696 -0.797 4.007 0.00 0.00 +0.007 A ATOM 12 C LIG 1 4.935 -0.138 3.026 0.00 0.00 +0.051 A BRANCH 10 13 ATOM 13 C LIG 1 6.408 -1.055 6.345 0.00 0.00 +0.145 A ATOM 14 O LIG 1 6.267 -0.570 7.607 0.00 0.00 -0.450 OA ATOM 15 C LIG 1 7.068 -1.324 8.404 0.00 0.00 +0.187 A ATOM 16 C LIG 1 7.719 -2.285 7.665 0.00 0.00 +0.044 A ATOM 17 C LIG 1 7.290 -2.110 6.328 0.00 0.00 +0.041 A BRANCH 15 18 ATOM 18 C LIG 1 7.104 -1.018 9.793 0.00 0.00 +0.271 C ATOM 19 O LIG 1 6.446 -0.098 10.329 0.00 0.00 -0.280 OA ENDBRANCH 15 18 ENDBRANCH 10 13 ENDBRANCH 1 3 BRANCH 1 24 ATOM 20 C LIG 1 5.413 -4.370 -1.844 0.00 0.00 +0.150 A ATOM 21 C LIG 1 4.269 -3.835 -1.252 0.00 0.00 +0.093 A ATOM 22 CL LIG 1 2.694 -4.302 -1.780 0.00 0.00 -0.079 Cl ATOM 23 C LIG 1 4.389 -2.907 -0.217 0.00 0.00 +0.031 A ATOM 24 C LIG 1 5.652 -2.515 0.225 0.00 0.00 +0.073 A ATOM 25 C LIG 1 6.796 -3.051 -0.367 0.00 0.00 +0.020 A ATOM 26 C LIG 1 6.676 -3.978 -1.401 0.00 0.00 +0.039 A BRANCH 20 27 ATOM 27 O LIG 1 5.326 -5.278 -2.857 0.00 0.00 -0.470 OA BRANCH 27 28 ATOM 28 C LIG 1 5.915 -6.557 -2.632 0.00 0.00 +0.232 C BRANCH 28 34 ATOM 29 C LIG 1 5.066 -9.061 -5.348 0.00 0.00 +0.002 A ATOM 30 C LIG 1 3.805 -9.497 -4.938 0.00 0.00 +0.030 A ATOM 31 C LIG 1 3.231 -8.977 -3.778 0.00 0.00 +0.140 A ATOM 32 F LIG 1 2.021 -9.395 -3.384 0.00 0.00 -0.204 F ATOM 33 C LIG 1 3.917 -8.021 -3.028 0.00 0.00 +0.029 A ATOM 34 C LIG 1 5.177 -7.585 -3.438 0.00 0.00 +0.023 A ATOM 35 C LIG 1 5.751 -8.105 -4.598 0.00 0.00 -0.001 A ENDBRANCH 28 34 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 1 24 TORSDOF 7 ENDMDL MODEL 4042 REMARK Name = DCSD004634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.392 -0.847 2.262 0.00 0.00 +0.009 A ATOM 2 C LIG 1 1.587 -1.524 3.182 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.178 -2.114 4.404 0.00 0.00 +0.282 A ATOM 4 O LIG 1 3.377 -2.026 4.642 0.00 0.00 -0.265 OA ATOM 5 N LIG 1 1.266 -2.756 5.225 0.00 0.00 -0.185 N ATOM 6 H LIG 1 1.601 -3.184 6.082 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.076 -2.838 4.929 0.00 0.00 +0.202 A ATOM 8 N LIG 1 -0.633 -2.339 3.877 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 0.205 -1.662 2.970 0.00 0.00 +0.091 A ATOM 10 C LIG 1 -0.355 -1.105 1.815 0.00 0.00 +0.056 A ATOM 11 C LIG 1 0.446 -0.428 0.893 0.00 0.00 +0.140 A ATOM 12 C LIG 1 1.816 -0.299 1.117 0.00 0.00 +0.037 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 -0.113 0.109 -0.226 0.00 0.00 -0.475 OA BRANCH 13 14 ATOM 14 C LIG 1 0.507 1.275 -0.765 0.00 0.00 +0.208 C BRANCH 14 15 ATOM 15 C LIG 1 -0.531 2.127 -1.479 0.00 0.00 +0.083 C BRANCH 15 16 ATOM 16 C LIG 1 0.074 3.396 -2.057 0.00 0.00 +0.186 C BRANCH 16 17 ATOM 17 O LIG 1 -0.951 4.146 -2.693 0.00 0.00 -0.220 OA ATOM 18 H LIG 1 -0.533 4.947 -3.050 0.00 0.00 +0.000 HD ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 11 13 TORSDOF 5 ENDMDL MODEL 4043 REMARK Name = DCSD004635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.446 -0.428 0.893 0.00 0.00 +0.174 A ATOM 2 C LIG 1 1.816 -0.299 1.117 0.00 0.00 +0.173 A ATOM 3 C LIG 1 2.392 -0.847 2.262 0.00 0.00 +0.046 A ATOM 4 C LIG 1 1.587 -1.524 3.182 0.00 0.00 +0.079 A ATOM 5 C LIG 1 2.178 -2.114 4.404 0.00 0.00 +0.282 A ATOM 6 O LIG 1 3.377 -2.026 4.643 0.00 0.00 -0.265 OA ATOM 7 N LIG 1 1.266 -2.756 5.225 0.00 0.00 -0.185 N ATOM 8 H LIG 1 1.601 -3.184 6.082 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.076 -2.838 4.929 0.00 0.00 +0.202 A ATOM 10 N LIG 1 -0.633 -2.339 3.877 0.00 0.00 -0.224 NA ATOM 11 C LIG 1 0.205 -1.662 2.970 0.00 0.00 +0.091 A ATOM 12 C LIG 1 -0.355 -1.105 1.815 0.00 0.00 +0.059 A ENDROOT BRANCH 2 13 ATOM 13 O LIG 1 2.603 0.361 0.222 0.00 0.00 -0.468 OA ATOM 14 C LIG 1 3.182 -0.412 -0.827 0.00 0.00 +0.253 C ENDBRANCH 2 13 BRANCH 1 15 ATOM 15 O LIG 1 -0.125 0.104 -0.224 0.00 0.00 -0.468 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.141 1.086 -0.027 0.00 0.00 +0.232 C BRANCH 16 20 ATOM 17 C LIG 1 -1.169 3.763 -3.380 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -1.961 2.615 -3.397 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -1.952 1.745 -2.307 0.00 0.00 -0.001 A ATOM 20 C LIG 1 -1.150 2.022 -1.199 0.00 0.00 +0.021 A ATOM 21 C LIG 1 -0.358 3.170 -1.182 0.00 0.00 -0.001 A ATOM 22 C LIG 1 -0.367 4.040 -2.272 0.00 0.00 -0.000 A ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 4044 REMARK Name = DCSD004636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.026 -0.123 0.335 0.00 0.00 +0.174 A ATOM 2 C LIG 1 1.778 -1.205 -0.109 0.00 0.00 +0.173 A ATOM 3 C LIG 1 3.091 -1.352 0.326 0.00 0.00 +0.044 A ATOM 4 C LIG 1 3.649 -0.412 1.209 0.00 0.00 +0.054 A ATOM 5 C LIG 1 4.955 -0.501 1.683 0.00 0.00 +0.155 A ATOM 6 N LIG 1 5.511 0.387 2.528 0.00 0.00 -0.207 NA ATOM 7 C LIG 1 4.700 1.393 2.895 0.00 0.00 +0.200 A ATOM 8 N LIG 1 3.423 1.591 2.510 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 2.900 0.685 1.665 0.00 0.00 +0.089 A ATOM 10 C LIG 1 1.588 0.808 1.213 0.00 0.00 +0.059 A ENDROOT BRANCH 2 11 ATOM 11 O LIG 1 1.244 -2.119 -0.964 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 0.584 -3.243 -0.383 0.00 0.00 +0.253 C ENDBRANCH 2 11 BRANCH 5 13 ATOM 13 N LIG 1 5.773 -1.581 1.266 0.00 0.00 -0.192 N ATOM 14 H LIG 1 5.249 -2.425 1.063 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 7.160 -1.704 1.084 0.00 0.00 +0.100 A ATOM 16 C LIG 1 7.784 -2.937 1.276 0.00 0.00 +0.156 A ATOM 17 F LIG 1 7.069 -4.013 1.636 0.00 0.00 -0.203 F ATOM 18 C LIG 1 9.162 -3.057 1.095 0.00 0.00 +0.038 A ATOM 19 C LIG 1 9.915 -1.944 0.721 0.00 0.00 +0.037 A ATOM 20 BR LIG 1 11.782 -2.106 0.474 0.00 0.00 -0.049 Br ATOM 21 C LIG 1 9.291 -0.711 0.529 0.00 0.00 +0.008 A ATOM 22 C LIG 1 7.913 -0.592 0.711 0.00 0.00 +0.019 A ENDBRANCH 13 15 ENDBRANCH 5 13 BRANCH 1 23 ATOM 23 O LIG 1 -0.262 0.042 -0.078 0.00 0.00 -0.468 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.568 1.244 -0.782 0.00 0.00 +0.232 C BRANCH 24 28 ATOM 25 C LIG 1 -3.825 0.501 -3.474 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.080 0.928 -2.171 0.00 0.00 -0.000 A ATOM 27 C LIG 1 -3.021 1.170 -1.296 0.00 0.00 -0.001 A ATOM 28 C LIG 1 -1.707 0.984 -1.724 0.00 0.00 +0.021 A ATOM 29 C LIG 1 -1.451 0.557 -3.027 0.00 0.00 -0.001 A ATOM 30 C LIG 1 -2.510 0.316 -3.902 0.00 0.00 -0.000 A ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 6 ENDMDL MODEL 4045 REMARK Name = DCSD004637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.955 -0.501 1.683 0.00 0.00 +0.155 A ATOM 2 N LIG 1 5.511 0.387 2.528 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 4.700 1.393 2.895 0.00 0.00 +0.200 A ATOM 4 N LIG 1 3.423 1.591 2.510 0.00 0.00 -0.224 NA ATOM 5 C LIG 1 2.900 0.685 1.665 0.00 0.00 +0.089 A ATOM 6 C LIG 1 1.588 0.808 1.213 0.00 0.00 +0.059 A ATOM 7 C LIG 1 1.026 -0.123 0.335 0.00 0.00 +0.174 A ATOM 8 C LIG 1 1.778 -1.205 -0.109 0.00 0.00 +0.173 A ATOM 9 C LIG 1 3.091 -1.352 0.326 0.00 0.00 +0.044 A ATOM 10 C LIG 1 3.649 -0.412 1.209 0.00 0.00 +0.054 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 5.773 -1.581 1.266 0.00 0.00 -0.192 N ATOM 12 H LIG 1 5.249 -2.425 1.063 0.00 0.00 +0.000 HD BRANCH 11 14 ATOM 13 C LIG 1 7.913 -0.592 0.711 0.00 0.00 +0.019 A ATOM 14 C LIG 1 7.160 -1.704 1.084 0.00 0.00 +0.100 A ATOM 15 C LIG 1 7.784 -2.937 1.276 0.00 0.00 +0.156 A ATOM 16 F LIG 1 7.069 -4.013 1.636 0.00 0.00 -0.203 F ATOM 17 C LIG 1 9.162 -3.057 1.095 0.00 0.00 +0.038 A ATOM 18 C LIG 1 9.915 -1.944 0.721 0.00 0.00 +0.037 A ATOM 19 BR LIG 1 11.782 -2.106 0.474 0.00 0.00 -0.049 Br ATOM 20 C LIG 1 9.291 -0.711 0.529 0.00 0.00 +0.008 A ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 8 21 ATOM 21 O LIG 1 1.244 -2.119 -0.964 0.00 0.00 -0.468 OA ATOM 22 C LIG 1 0.584 -3.243 -0.383 0.00 0.00 +0.253 C ENDBRANCH 8 21 BRANCH 7 23 ATOM 23 O LIG 1 -0.262 0.042 -0.078 0.00 0.00 -0.472 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.568 1.244 -0.782 0.00 0.00 +0.207 C BRANCH 24 25 ATOM 25 C LIG 1 -1.713 0.967 -1.748 0.00 0.00 +0.065 C BRANCH 25 26 ATOM 26 C LIG 1 -1.401 -0.122 -2.766 0.00 0.00 +0.099 C ATOM 27 CL LIG 1 -0.013 0.302 -3.793 0.00 0.00 -0.114 Cl ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 7 23 TORSDOF 7 ENDMDL MODEL 4046 REMARK Name = DCSD004638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.392 -0.847 2.262 0.00 0.00 +0.009 A ATOM 2 C LIG 1 1.587 -1.524 3.182 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.178 -2.114 4.404 0.00 0.00 +0.282 A ATOM 4 O LIG 1 3.377 -2.027 4.642 0.00 0.00 -0.265 OA ATOM 5 N LIG 1 1.266 -2.756 5.225 0.00 0.00 -0.185 N ATOM 6 H LIG 1 1.601 -3.185 6.082 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.076 -2.838 4.929 0.00 0.00 +0.202 A ATOM 8 N LIG 1 -0.633 -2.339 3.877 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 0.205 -1.662 2.970 0.00 0.00 +0.090 A ATOM 10 C LIG 1 -0.355 -1.105 1.815 0.00 0.00 +0.049 A ATOM 11 C LIG 1 0.446 -0.428 0.893 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -0.104 0.100 -0.208 0.00 0.00 -0.204 F ATOM 13 C LIG 1 1.816 -0.299 1.117 0.00 0.00 +0.030 A ENDROOT TORSDOF 0 ENDMDL MODEL 4047 REMARK Name = DCSD004639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.091 -1.352 0.326 0.00 0.00 +0.007 A ATOM 2 C LIG 1 3.649 -0.412 1.209 0.00 0.00 +0.051 A ATOM 3 C LIG 1 4.955 -0.501 1.683 0.00 0.00 +0.155 A ATOM 4 N LIG 1 5.511 0.387 2.528 0.00 0.00 -0.207 NA ATOM 5 C LIG 1 4.700 1.393 2.895 0.00 0.00 +0.200 A ATOM 6 N LIG 1 3.423 1.591 2.510 0.00 0.00 -0.224 NA ATOM 7 C LIG 1 2.900 0.685 1.665 0.00 0.00 +0.088 A ATOM 8 C LIG 1 1.588 0.808 1.213 0.00 0.00 +0.049 A ATOM 9 C LIG 1 1.026 -0.123 0.335 0.00 0.00 +0.142 A ATOM 10 F LIG 1 -0.239 0.028 -0.078 0.00 0.00 -0.204 F ATOM 11 C LIG 1 1.778 -1.205 -0.109 0.00 0.00 +0.030 A ENDROOT BRANCH 3 12 ATOM 12 N LIG 1 5.772 -1.582 1.266 0.00 0.00 -0.192 N ATOM 13 H LIG 1 5.248 -2.425 1.063 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 7.159 -1.705 1.084 0.00 0.00 +0.100 A ATOM 15 C LIG 1 7.783 -2.938 1.276 0.00 0.00 +0.156 A ATOM 16 F LIG 1 7.068 -4.013 1.636 0.00 0.00 -0.203 F ATOM 17 C LIG 1 9.161 -3.058 1.094 0.00 0.00 +0.038 A ATOM 18 C LIG 1 9.914 -1.946 0.720 0.00 0.00 +0.037 A ATOM 19 BR LIG 1 11.781 -2.108 0.473 0.00 0.00 -0.049 Br ATOM 20 C LIG 1 9.290 -0.713 0.528 0.00 0.00 +0.008 A ATOM 21 C LIG 1 7.913 -0.593 0.710 0.00 0.00 +0.019 A ENDBRANCH 12 14 ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 4048 REMARK Name = DCSD004640 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.223 -5.315 -1.921 0.00 0.00 +0.155 A ATOM 2 N LIG 1 5.539 -5.144 -1.694 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 5.834 -4.170 -0.818 0.00 0.00 +0.200 A ATOM 4 N LIG 1 4.964 -3.371 -0.166 0.00 0.00 -0.224 NA ATOM 5 C LIG 1 3.658 -3.568 -0.417 0.00 0.00 +0.089 A ATOM 6 C LIG 1 2.688 -2.791 0.210 0.00 0.00 +0.059 A ATOM 7 C LIG 1 1.325 -2.981 -0.037 0.00 0.00 +0.174 A ATOM 8 C LIG 1 0.909 -3.965 -0.928 0.00 0.00 +0.173 A ATOM 9 C LIG 1 1.857 -4.756 -1.569 0.00 0.00 +0.044 A ATOM 10 C LIG 1 3.225 -4.559 -1.314 0.00 0.00 +0.054 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 3.863 -6.333 -2.839 0.00 0.00 -0.194 N ATOM 12 H LIG 1 2.962 -6.751 -2.639 0.00 0.00 +0.000 HD BRANCH 11 14 ATOM 13 C LIG 1 4.301 -8.200 -4.321 0.00 0.00 +0.019 A ATOM 14 C LIG 1 4.512 -6.869 -3.962 0.00 0.00 +0.072 A ATOM 15 C LIG 1 5.369 -6.070 -4.720 0.00 0.00 +0.019 A ATOM 16 C LIG 1 6.014 -6.603 -5.836 0.00 0.00 +0.031 A ATOM 17 C LIG 1 5.803 -7.934 -6.195 0.00 0.00 +0.140 A ATOM 18 F LIG 1 6.422 -8.445 -7.267 0.00 0.00 -0.204 F ATOM 19 C LIG 1 4.946 -8.733 -5.437 0.00 0.00 +0.031 A ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 8 20 ATOM 20 O LIG 1 -0.415 -4.161 -1.179 0.00 0.00 -0.468 OA ATOM 21 C LIG 1 -0.990 -3.416 -2.251 0.00 0.00 +0.253 C ENDBRANCH 8 20 BRANCH 7 22 ATOM 22 O LIG 1 0.407 -2.188 0.606 0.00 0.00 -0.472 OA BRANCH 22 23 ATOM 23 C LIG 1 0.397 -2.235 2.021 0.00 0.00 +0.205 C BRANCH 23 24 ATOM 24 C LIG 1 -1.024 -1.960 2.506 0.00 0.00 +0.047 C ATOM 25 C LIG 1 -1.090 -1.943 4.038 0.00 0.00 +0.023 C ATOM 26 C LIG 1 -2.529 -1.779 4.528 0.00 0.00 +0.089 C ATOM 27 N LIG 1 -3.410 -2.816 3.987 0.00 0.00 -0.218 NA ATOM 28 H LIG 1 -4.359 -2.662 4.326 0.00 0.00 +0.000 HD ATOM 29 C LIG 1 -3.409 -2.793 2.523 0.00 0.00 +0.089 C ATOM 30 C LIG 1 -2.006 -2.999 1.952 0.00 0.00 +0.023 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 7 22 TORSDOF 6 ENDMDL MODEL 4049 REMARK Name = DCSD004641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.385 0.974 3.147 0.00 0.00 -0.161 N ATOM 2 H LIG 1 -1.943 1.073 4.057 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.601 0.407 2.129 0.00 0.00 +0.348 C ATOM 4 O LIG 1 -1.970 0.212 0.975 0.00 0.00 -0.248 OA ATOM 5 N LIG 1 -0.315 0.089 2.629 0.00 0.00 -0.161 N ATOM 6 H LIG 1 -0.155 0.311 3.617 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.664 2.415 4.111 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -6.361 2.321 2.906 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -5.738 1.781 1.781 0.00 0.00 +0.141 A ATOM 10 F LIG 1 -6.408 1.691 0.624 0.00 0.00 -0.204 F ATOM 11 C LIG 1 -4.419 1.334 1.860 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -3.723 1.427 3.066 0.00 0.00 +0.077 A ATOM 13 C LIG 1 -4.345 1.968 4.191 0.00 0.00 +0.017 A ENDBRANCH 1 12 BRANCH 5 14 ATOM 14 C LIG 1 0.763 -0.485 1.955 0.00 0.00 +0.075 A ATOM 15 C LIG 1 0.644 -0.823 0.607 0.00 0.00 +0.018 A ATOM 16 C LIG 1 1.722 -1.397 -0.066 0.00 0.00 +0.019 A ATOM 17 C LIG 1 2.920 -1.634 0.609 0.00 0.00 +0.089 A ATOM 18 C LIG 1 3.039 -1.296 1.957 0.00 0.00 +0.019 A ATOM 19 C LIG 1 1.961 -0.722 2.630 0.00 0.00 +0.018 A BRANCH 17 20 ATOM 20 N LIG 1 4.011 -2.213 -0.072 0.00 0.00 -0.128 N ATOM 21 H LIG 1 3.928 -2.407 -1.050 0.00 0.00 +0.000 HD ATOM 22 H LIG 1 4.879 -2.333 0.409 0.00 0.00 +0.000 HD ENDBRANCH 17 20 ENDBRANCH 5 14 TORSDOF 3 ENDMDL MODEL 4050 REMARK Name = DCSD004643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.588 0.808 1.213 0.00 0.00 +0.020 A ATOM 2 C LIG 1 2.900 0.685 1.665 0.00 0.00 +0.086 A ATOM 3 N LIG 1 3.423 1.591 2.510 0.00 0.00 -0.224 NA ATOM 4 C LIG 1 4.700 1.393 2.895 0.00 0.00 +0.200 A ATOM 5 N LIG 1 5.511 0.387 2.528 0.00 0.00 -0.207 NA ATOM 6 C LIG 1 4.955 -0.501 1.683 0.00 0.00 +0.155 A ATOM 7 C LIG 1 3.649 -0.412 1.209 0.00 0.00 +0.051 A ATOM 8 C LIG 1 3.091 -1.352 0.326 0.00 0.00 +0.010 A ATOM 9 C LIG 1 1.778 -1.205 -0.109 0.00 0.00 +0.030 A ATOM 10 I LIG 1 0.945 -2.588 -1.413 0.00 0.00 -0.043 I ATOM 11 C LIG 1 1.026 -0.123 0.335 0.00 0.00 +0.007 A ENDROOT BRANCH 6 12 ATOM 12 N LIG 1 5.774 -1.581 1.267 0.00 0.00 -0.194 N ATOM 13 H LIG 1 5.250 -2.425 1.064 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 7.160 -1.704 1.085 0.00 0.00 +0.073 A ATOM 15 C LIG 1 7.916 -0.592 0.712 0.00 0.00 +0.031 A ATOM 16 C LIG 1 9.294 -0.715 0.532 0.00 0.00 +0.098 A ATOM 17 CL LIG 1 10.204 0.676 0.069 0.00 0.00 -0.079 Cl ATOM 18 C LIG 1 9.916 -1.948 0.725 0.00 0.00 +0.206 A ATOM 19 C LIG 1 9.160 -3.059 1.099 0.00 0.00 +0.044 A ATOM 20 C LIG 1 7.782 -2.937 1.279 0.00 0.00 +0.020 A BRANCH 18 21 ATOM 21 O LIG 1 11.260 -2.097 0.556 0.00 0.00 -0.286 OA ATOM 22 H LIG 1 11.520 -3.015 0.731 0.00 0.00 +0.000 HD ENDBRANCH 18 21 ENDBRANCH 12 14 ENDBRANCH 6 12 TORSDOF 3 ENDMDL MODEL 4051 REMARK Name = DCSD004644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.026 -0.123 0.335 0.00 0.00 +0.174 A ATOM 2 C LIG 1 1.778 -1.205 -0.109 0.00 0.00 +0.173 A ATOM 3 C LIG 1 3.091 -1.352 0.326 0.00 0.00 +0.044 A ATOM 4 C LIG 1 3.649 -0.412 1.209 0.00 0.00 +0.054 A ATOM 5 C LIG 1 4.955 -0.501 1.683 0.00 0.00 +0.155 A ATOM 6 N LIG 1 5.511 0.387 2.528 0.00 0.00 -0.207 NA ATOM 7 C LIG 1 4.700 1.393 2.895 0.00 0.00 +0.200 A ATOM 8 N LIG 1 3.423 1.591 2.510 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 2.900 0.685 1.665 0.00 0.00 +0.089 A ATOM 10 C LIG 1 1.588 0.808 1.213 0.00 0.00 +0.059 A ENDROOT BRANCH 2 11 ATOM 11 O LIG 1 1.244 -2.119 -0.964 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 0.584 -3.243 -0.383 0.00 0.00 +0.253 C ENDBRANCH 2 11 BRANCH 5 13 ATOM 13 N LIG 1 5.773 -1.581 1.266 0.00 0.00 -0.194 N ATOM 14 H LIG 1 5.546 -1.921 0.339 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 6.828 -2.265 1.890 0.00 0.00 +0.073 A ATOM 16 C LIG 1 6.861 -2.381 3.280 0.00 0.00 +0.031 A ATOM 17 C LIG 1 7.909 -3.061 3.899 0.00 0.00 +0.093 A ATOM 18 CL LIG 1 7.924 -3.189 5.619 0.00 0.00 -0.079 Cl ATOM 19 C LIG 1 8.926 -3.626 3.128 0.00 0.00 +0.150 A ATOM 20 C LIG 1 8.894 -3.510 1.738 0.00 0.00 +0.039 A ATOM 21 C LIG 1 7.845 -2.830 1.119 0.00 0.00 +0.020 A BRANCH 19 22 ATOM 22 O LIG 1 9.963 -4.296 3.706 0.00 0.00 -0.470 OA BRANCH 22 23 ATOM 23 C LIG 1 11.274 -3.786 3.471 0.00 0.00 +0.232 C BRANCH 23 24 ATOM 24 C LIG 1 12.149 -4.130 4.640 0.00 0.00 +0.023 A ATOM 25 C LIG 1 12.021 -3.429 5.840 0.00 0.00 +0.029 A ATOM 26 C LIG 1 12.835 -3.750 6.926 0.00 0.00 +0.140 A ATOM 27 F LIG 1 12.712 -3.076 8.077 0.00 0.00 -0.204 F ATOM 28 C LIG 1 13.778 -4.771 6.812 0.00 0.00 +0.030 A ATOM 29 C LIG 1 13.907 -5.472 5.613 0.00 0.00 +0.002 A ATOM 30 C LIG 1 13.092 -5.152 4.527 0.00 0.00 -0.001 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 13 15 ENDBRANCH 5 13 BRANCH 1 31 ATOM 31 O LIG 1 -0.262 0.042 -0.078 0.00 0.00 -0.468 OA BRANCH 31 32 ATOM 32 C LIG 1 -0.568 1.244 -0.782 0.00 0.00 +0.232 C BRANCH 32 36 ATOM 33 C LIG 1 -3.825 0.501 -3.474 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.080 0.928 -2.171 0.00 0.00 -0.000 A ATOM 35 C LIG 1 -3.021 1.170 -1.296 0.00 0.00 -0.001 A ATOM 36 C LIG 1 -1.707 0.984 -1.724 0.00 0.00 +0.021 A ATOM 37 C LIG 1 -1.451 0.557 -3.027 0.00 0.00 -0.001 A ATOM 38 C LIG 1 -2.510 0.316 -3.902 0.00 0.00 -0.000 A ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 9 ENDMDL MODEL 4052 REMARK Name = DCSD004645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.371 -3.097 -1.696 0.00 0.00 -0.161 N ATOM 2 H LIG 1 5.999 -3.184 -0.902 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.110 -2.536 -1.438 0.00 0.00 +0.348 C ATOM 4 O LIG 1 3.229 -2.356 -2.273 0.00 0.00 -0.248 OA ATOM 5 N LIG 1 4.000 -2.204 -0.066 0.00 0.00 -0.161 N ATOM 6 H LIG 1 4.822 -2.415 0.510 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 7.672 -4.550 -4.217 0.00 0.00 +0.004 A ATOM 8 C LIG 1 6.888 -4.473 -5.368 0.00 0.00 +0.030 A ATOM 9 C LIG 1 5.600 -3.941 -5.301 0.00 0.00 +0.141 A ATOM 10 F LIG 1 4.848 -3.868 -6.407 0.00 0.00 -0.204 F ATOM 11 C LIG 1 5.097 -3.484 -4.083 0.00 0.00 +0.046 A ATOM 12 C LIG 1 5.881 -3.560 -2.932 0.00 0.00 +0.077 A ATOM 13 C LIG 1 7.168 -4.093 -2.999 0.00 0.00 +0.017 A ENDBRANCH 1 12 BRANCH 5 14 ATOM 14 C LIG 1 2.921 -1.630 0.608 0.00 0.00 +0.075 A ATOM 15 C LIG 1 1.756 -1.307 -0.088 0.00 0.00 +0.023 A ATOM 16 C LIG 1 0.678 -0.733 0.585 0.00 0.00 +0.077 A ATOM 17 C LIG 1 0.765 -0.481 1.955 0.00 0.00 +0.290 A ATOM 18 C LIG 1 1.930 -0.804 2.651 0.00 0.00 +0.077 A ATOM 19 C LIG 1 3.008 -1.378 1.977 0.00 0.00 +0.023 A BRANCH 17 20 ATOM 20 N LIG 1 -0.333 0.103 2.640 0.00 0.00 +0.081 N ATOM 21 O LIG 1 -1.371 0.386 1.995 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 -0.234 0.322 3.872 0.00 0.00 -0.576 OA ENDBRANCH 17 20 ENDBRANCH 5 14 TORSDOF 3 ENDMDL MODEL 4053 REMARK Name = DCSD004646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.446 -0.428 0.893 0.00 0.00 +0.004 A ATOM 2 C LIG 1 1.816 -0.299 1.117 0.00 0.00 +0.030 A ATOM 3 C LIG 1 2.392 -0.847 2.262 0.00 0.00 +0.146 A ATOM 4 F LIG 1 3.711 -0.710 2.455 0.00 0.00 -0.204 F ATOM 5 C LIG 1 1.587 -1.524 3.182 0.00 0.00 +0.103 A ATOM 6 C LIG 1 2.178 -2.114 4.404 0.00 0.00 +0.284 A ATOM 7 O LIG 1 3.376 -2.031 4.650 0.00 0.00 -0.265 OA ATOM 8 N LIG 1 1.266 -2.756 5.225 0.00 0.00 -0.185 N ATOM 9 H LIG 1 1.601 -3.184 6.082 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.076 -2.838 4.929 0.00 0.00 +0.202 A ATOM 11 N LIG 1 -0.633 -2.339 3.877 0.00 0.00 -0.224 NA ATOM 12 C LIG 1 0.205 -1.662 2.970 0.00 0.00 +0.090 A ATOM 13 C LIG 1 -0.355 -1.105 1.815 0.00 0.00 +0.019 A ENDROOT TORSDOF 0 ENDMDL MODEL 4054 REMARK Name = DCSD004647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.545 0.449 0.767 0.00 0.00 +0.253 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.509 1.252 -0.549 0.00 0.00 +0.224 C BRANCH 2 3 ATOM 3 C LIG 1 1.647 0.843 -1.479 0.00 0.00 +0.115 C ATOM 4 BR LIG 1 1.911 2.212 -2.849 0.00 0.00 -0.077 Br ENDBRANCH 2 3 BRANCH 2 5 ATOM 5 O LIG 1 -0.732 1.020 -1.214 0.00 0.00 -0.447 OA BRANCH 5 6 ATOM 6 C LIG 1 -1.752 1.860 -0.870 0.00 0.00 +0.318 C ATOM 7 O LIG 1 -1.694 2.773 -0.058 0.00 0.00 -0.250 OA ATOM 8 C LIG 1 -2.984 1.501 -1.643 0.00 0.00 +0.121 C ENDBRANCH 5 6 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 O LIG 1 1.738 0.788 1.482 0.00 0.00 -0.445 OA BRANCH 9 10 ATOM 10 C LIG 1 1.647 1.884 2.287 0.00 0.00 +0.318 C ATOM 11 O LIG 1 0.658 2.587 2.449 0.00 0.00 -0.250 OA ATOM 12 C LIG 1 2.962 2.116 2.968 0.00 0.00 +0.121 C ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 1 13 ATOM 13 C LIG 1 0.484 -1.085 0.618 0.00 0.00 +0.253 C BRANCH 13 14 ATOM 14 O LIG 1 -0.661 -1.450 -0.163 0.00 0.00 -0.445 OA BRANCH 14 15 ATOM 15 C LIG 1 -0.504 -2.550 -0.952 0.00 0.00 +0.318 C ATOM 16 O LIG 1 0.504 -3.237 -1.050 0.00 0.00 -0.250 OA ATOM 17 C LIG 1 -1.773 -2.809 -1.705 0.00 0.00 +0.121 C ENDBRANCH 14 15 ENDBRANCH 13 14 BRANCH 13 18 ATOM 18 C LIG 1 0.440 -1.881 1.935 0.00 0.00 +0.224 C BRANCH 18 19 ATOM 19 C LIG 1 -0.726 -1.494 2.835 0.00 0.00 +0.115 C ATOM 20 BR LIG 1 -1.023 -2.888 4.176 0.00 0.00 -0.077 Br ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 O LIG 1 1.662 -1.595 2.628 0.00 0.00 -0.447 OA BRANCH 21 22 ATOM 22 C LIG 1 2.715 -2.398 2.309 0.00 0.00 +0.318 C ATOM 23 O LIG 1 2.711 -3.320 1.504 0.00 0.00 -0.250 OA ATOM 24 C LIG 1 3.916 -1.984 3.104 0.00 0.00 +0.121 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 13 18 ENDBRANCH 1 13 TORSDOF 13 ENDMDL MODEL 4055 REMARK Name = DCSD004648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.244 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.229 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.322 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.313 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.206 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.242 C ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.344 OA ATOM 8 C LIG 1 -0.450 -3.196 1.091 0.00 0.00 +0.174 C ENDBRANCH 2 7 BRANCH 1 9 ATOM 9 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.443 OA BRANCH 9 10 ATOM 10 C LIG 1 3.247 0.384 0.751 0.00 0.00 +0.341 C ATOM 11 O LIG 1 3.757 -0.712 0.579 0.00 0.00 -0.245 OA BRANCH 10 15 ATOM 12 C LIG 1 5.259 3.631 2.670 0.00 0.00 +0.000 A ATOM 13 C LIG 1 4.299 3.886 1.691 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.643 2.827 1.064 0.00 0.00 +0.006 A ATOM 15 C LIG 1 3.946 1.512 1.418 0.00 0.00 +0.076 A ATOM 16 C LIG 1 4.906 1.257 2.397 0.00 0.00 +0.006 A ATOM 17 C LIG 1 5.562 2.316 3.024 0.00 0.00 +0.000 A ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 3 18 ATOM 18 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.419 OA BRANCH 18 19 ATOM 19 C LIG 1 -0.873 1.439 3.079 0.00 0.00 +0.362 C ATOM 20 O LIG 1 -2.029 1.108 3.319 0.00 0.00 -0.246 OA BRANCH 19 21 ATOM 21 C LIG 1 -0.125 2.546 3.792 0.00 0.00 +0.288 C ATOM 22 CL LIG 1 0.343 3.775 2.599 0.00 0.00 -0.072 Cl ATOM 23 CL LIG 1 1.306 1.847 4.581 0.00 0.00 -0.072 Cl ATOM 24 CL LIG 1 -1.178 3.284 5.022 0.00 0.00 -0.072 Cl ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 5 25 ATOM 25 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 25 26 ATOM 26 O LIG 1 -1.194 2.698 -2.351 0.00 0.00 -0.443 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.114 3.995 -1.935 0.00 0.00 +0.341 C ATOM 28 O LIG 1 -1.558 4.437 -0.887 0.00 0.00 -0.245 OA BRANCH 27 29 ATOM 29 C LIG 1 -0.403 4.832 -2.935 0.00 0.00 +0.076 A ATOM 30 C LIG 1 -0.467 4.505 -4.290 0.00 0.00 +0.006 A ATOM 31 C LIG 1 0.201 5.290 -5.229 0.00 0.00 +0.000 A ATOM 32 C LIG 1 0.932 6.403 -4.814 0.00 0.00 +0.000 A ATOM 33 C LIG 1 0.996 6.730 -3.459 0.00 0.00 +0.000 A ATOM 34 C LIG 1 0.329 5.944 -2.520 0.00 0.00 +0.006 A ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 5 25 BRANCH 6 35 ATOM 35 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.443 OA BRANCH 35 36 ATOM 36 C LIG 1 1.601 0.773 -3.189 0.00 0.00 +0.341 C ATOM 37 O LIG 1 1.497 -0.389 -3.551 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 C LIG 1 2.376 1.794 -3.940 0.00 0.00 +0.076 A ATOM 39 C LIG 1 2.982 2.849 -3.258 0.00 0.00 +0.006 A ATOM 40 C LIG 1 3.710 3.807 -3.963 0.00 0.00 +0.000 A ATOM 41 C LIG 1 3.832 3.711 -5.349 0.00 0.00 +0.000 A ATOM 42 C LIG 1 3.226 2.655 -6.030 0.00 0.00 +0.000 A ATOM 43 C LIG 1 2.498 1.697 -5.326 0.00 0.00 +0.006 A ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 14 ENDMDL MODEL 4056 REMARK Name = DCSD004649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.486 2.259 -0.566 0.00 0.00 +0.260 C ATOM 2 O LIG 1 0.126 1.347 0.474 0.00 0.00 -0.324 OA ATOM 3 C LIG 1 -1.043 0.594 0.132 0.00 0.00 +0.180 C ATOM 4 C LIG 1 -1.328 -0.427 1.238 0.00 0.00 +0.215 C ATOM 5 C LIG 1 -0.276 -1.542 1.281 0.00 0.00 +0.222 C ATOM 6 C LIG 1 -0.145 -2.149 -0.123 0.00 0.00 +0.196 C ATOM 7 O LIG 1 0.192 -1.133 -1.073 0.00 0.00 -0.340 OA ATOM 8 C LIG 1 -0.822 -0.125 -1.206 0.00 0.00 +0.176 C ATOM 9 C LIG 1 -0.345 0.859 -2.270 0.00 0.00 +0.177 C ATOM 10 O LIG 1 0.782 1.598 -1.798 0.00 0.00 -0.324 OA ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 4.051 4.265 0.686 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.130 4.923 -0.128 0.00 0.00 -0.000 A ATOM 13 C LIG 1 1.967 4.269 -0.536 0.00 0.00 +0.001 A ATOM 14 C LIG 1 1.726 2.957 -0.130 0.00 0.00 +0.034 A ATOM 15 C LIG 1 2.648 2.299 0.685 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.810 2.953 1.093 0.00 0.00 -0.000 A ENDBRANCH 1 14 BRANCH 4 17 ATOM 17 O LIG 1 -1.420 0.234 2.494 0.00 0.00 -0.218 OA ATOM 18 H LIG 1 -2.148 0.871 2.422 0.00 0.00 +0.000 HD ENDBRANCH 4 17 BRANCH 5 19 ATOM 19 O LIG 1 -0.689 -2.536 2.218 0.00 0.00 -0.217 OA ATOM 20 H LIG 1 -1.542 -2.871 1.903 0.00 0.00 +0.000 HD ENDBRANCH 5 19 BRANCH 6 21 ATOM 21 S LIG 1 1.097 -3.485 -0.145 0.00 0.00 -0.109 S BRANCH 21 22 ATOM 22 C LIG 1 2.578 -2.454 -0.235 0.00 0.00 +0.060 C ATOM 23 C LIG 1 3.826 -3.315 -0.269 0.00 0.00 +0.013 C ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 5 ENDMDL MODEL 4057 REMARK Name = DCSD004650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.245 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.249 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.206 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.339 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.183 C ATOM 6 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.225 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.216 OA ATOM 8 H LIG 1 -0.806 1.189 2.712 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 1 9 ATOM 9 O LIG 1 0.771 -1.456 2.050 0.00 0.00 -0.443 OA BRANCH 9 10 ATOM 10 C LIG 1 1.949 -1.498 2.728 0.00 0.00 +0.341 C ATOM 11 O LIG 1 2.836 -0.659 2.683 0.00 0.00 -0.245 OA BRANCH 10 15 ATOM 12 C LIG 1 2.191 -5.038 5.111 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.950 -4.458 4.848 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.871 -3.303 4.070 0.00 0.00 +0.006 A ATOM 15 C LIG 1 2.033 -2.728 3.555 0.00 0.00 +0.076 A ATOM 16 C LIG 1 3.274 -3.308 3.818 0.00 0.00 +0.006 A ATOM 17 C LIG 1 3.353 -4.464 4.596 0.00 0.00 +0.000 A ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 2 18 ATOM 18 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.442 OA BRANCH 18 19 ATOM 19 C LIG 1 3.083 -1.885 -0.421 0.00 0.00 +0.341 C ATOM 20 O LIG 1 2.469 -2.869 -0.804 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 C LIG 1 4.560 -1.857 -0.267 0.00 0.00 +0.076 A ATOM 22 C LIG 1 5.257 -0.662 -0.446 0.00 0.00 +0.006 A ATOM 23 C LIG 1 6.644 -0.636 -0.300 0.00 0.00 +0.000 A ATOM 24 C LIG 1 7.334 -1.804 0.023 0.00 0.00 +0.000 A ATOM 25 C LIG 1 6.637 -2.999 0.202 0.00 0.00 +0.000 A ATOM 26 C LIG 1 5.250 -3.025 0.057 0.00 0.00 +0.006 A ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 2 18 BRANCH 3 27 ATOM 27 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.108 S BRANCH 27 28 ATOM 28 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.060 C ATOM 29 C LIG 1 0.991 1.619 -5.133 0.00 0.00 +0.013 C ENDBRANCH 27 28 ENDBRANCH 3 27 BRANCH 5 30 ATOM 30 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.214 C BRANCH 30 31 ATOM 31 O LIG 1 -2.751 2.577 -0.906 0.00 0.00 -0.218 OA ATOM 32 H LIG 1 -3.698 2.781 -0.989 0.00 0.00 +0.000 HD ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 11 ENDMDL MODEL 4058 REMARK Name = DCSD004651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.347 -0.271 -2.044 0.00 0.00 +0.260 C ATOM 2 O LIG 1 0.195 -0.760 -1.353 0.00 0.00 -0.324 OA ATOM 3 C LIG 1 -0.582 0.310 -0.805 0.00 0.00 +0.181 C ATOM 4 C LIG 1 -1.759 -0.289 -0.033 0.00 0.00 +0.218 C ATOM 5 C LIG 1 -1.310 -0.920 1.291 0.00 0.00 +0.254 C ATOM 6 C LIG 1 -0.370 -0.003 2.080 0.00 0.00 +0.322 C ATOM 7 O LIG 1 0.710 0.452 1.262 0.00 0.00 -0.316 OA ATOM 8 C LIG 1 0.296 1.183 0.101 0.00 0.00 +0.178 C ATOM 9 C LIG 1 1.564 1.608 -0.637 0.00 0.00 +0.177 C ATOM 10 O LIG 1 2.224 0.470 -1.193 0.00 0.00 -0.324 OA ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 3.518 -3.658 -3.557 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.802 -3.765 -2.365 0.00 0.00 -0.000 A ATOM 13 C LIG 1 2.098 -2.666 -1.874 0.00 0.00 +0.001 A ATOM 14 C LIG 1 2.109 -1.460 -2.575 0.00 0.00 +0.034 A ATOM 15 C LIG 1 2.825 -1.353 -3.768 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.530 -2.453 -4.258 0.00 0.00 -0.000 A ENDBRANCH 1 14 BRANCH 4 17 ATOM 17 O LIG 1 -2.701 0.749 0.225 0.00 0.00 -0.217 OA ATOM 18 H LIG 1 -2.980 1.089 -0.639 0.00 0.00 +0.000 HD ENDBRANCH 4 17 BRANCH 5 19 ATOM 19 O LIG 1 -0.618 -2.140 1.032 0.00 0.00 -0.213 OA ATOM 20 H LIG 1 -0.356 -2.498 1.894 0.00 0.00 +0.000 HD ENDBRANCH 5 19 BRANCH 6 21 ATOM 21 O LIG 1 -1.106 1.073 2.651 0.00 0.00 -0.451 OA BRANCH 21 22 ATOM 22 C LIG 1 -0.644 1.571 3.840 0.00 0.00 +0.142 A ATOM 23 C LIG 1 -1.460 1.543 4.971 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -0.990 2.052 6.182 0.00 0.00 +0.040 A ATOM 25 C LIG 1 0.295 2.590 6.262 0.00 0.00 +0.139 A ATOM 26 C LIG 1 1.110 2.618 5.130 0.00 0.00 +0.040 A ATOM 27 C LIG 1 0.640 2.109 3.919 0.00 0.00 +0.040 A BRANCH 25 28 ATOM 28 O LIG 1 0.753 3.087 7.443 0.00 0.00 -0.471 OA ATOM 29 C LIG 1 2.075 3.621 7.453 0.00 0.00 +0.253 C ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 6 ENDMDL MODEL 4059 REMARK Name = DCSD004652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.175 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.183 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.196 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.340 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.175 C ATOM 6 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.175 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.281 0.759 1.825 0.00 0.00 -0.346 OA BRANCH 7 8 ATOM 8 C LIG 1 2.548 0.338 2.306 0.00 0.00 +0.169 C BRANCH 8 12 ATOM 9 C LIG 1 3.929 3.139 5.248 0.00 0.00 +0.000 A ATOM 10 C LIG 1 3.163 2.041 5.636 0.00 0.00 -0.000 A ATOM 11 C LIG 1 2.714 1.130 4.679 0.00 0.00 -0.002 A ATOM 12 C LIG 1 3.032 1.318 3.334 0.00 0.00 +0.007 A ATOM 13 C LIG 1 3.799 2.417 2.946 0.00 0.00 -0.002 A ATOM 14 C LIG 1 4.247 3.327 3.903 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 15 ATOM 15 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.345 OA BRANCH 15 16 ATOM 16 C LIG 1 2.940 -1.964 0.390 0.00 0.00 +0.169 C BRANCH 16 17 ATOM 17 C LIG 1 4.437 -2.010 0.482 0.00 0.00 +0.007 A ATOM 18 C LIG 1 5.213 -1.246 -0.389 0.00 0.00 -0.002 A ATOM 19 C LIG 1 6.605 -1.289 -0.304 0.00 0.00 -0.000 A ATOM 20 C LIG 1 7.220 -2.096 0.653 0.00 0.00 +0.000 A ATOM 21 C LIG 1 6.445 -2.861 1.524 0.00 0.00 -0.000 A ATOM 22 C LIG 1 5.053 -2.818 1.439 0.00 0.00 -0.002 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 3 23 ATOM 23 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.083 S BRANCH 23 24 ATOM 24 C LIG 1 0.721 1.610 -3.667 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -0.211 1.514 -4.701 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -0.648 2.666 -5.355 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -0.152 3.914 -4.976 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.779 4.010 -3.943 0.00 0.00 +0.001 A ATOM 29 C LIG 1 1.216 2.858 -3.288 0.00 0.00 +0.006 A ENDBRANCH 23 24 ENDBRANCH 3 23 BRANCH 5 30 ATOM 30 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.175 C BRANCH 30 31 ATOM 31 O LIG 1 -2.751 2.577 -0.906 0.00 0.00 -0.346 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.108 2.958 -1.103 0.00 0.00 +0.169 C BRANCH 32 33 ATOM 33 C LIG 1 -4.162 4.087 -2.090 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -4.278 3.817 -3.453 0.00 0.00 -0.002 A ATOM 35 C LIG 1 -4.328 4.866 -4.371 0.00 0.00 -0.000 A ATOM 36 C LIG 1 -4.261 6.186 -3.925 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.144 6.457 -2.562 0.00 0.00 -0.000 A ATOM 38 C LIG 1 -4.095 5.407 -1.644 0.00 0.00 -0.002 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 5 30 BRANCH 6 39 ATOM 39 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.346 OA BRANCH 39 40 ATOM 40 C LIG 1 -1.565 -0.715 3.305 0.00 0.00 +0.169 C BRANCH 40 41 ATOM 41 C LIG 1 -2.001 -0.248 4.663 0.00 0.00 +0.007 A ATOM 42 C LIG 1 -3.357 -0.063 4.933 0.00 0.00 -0.002 A ATOM 43 C LIG 1 -3.763 0.372 6.195 0.00 0.00 -0.000 A ATOM 44 C LIG 1 -2.814 0.621 7.186 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -1.458 0.436 6.915 0.00 0.00 -0.000 A ATOM 46 C LIG 1 -1.052 0.002 5.654 0.00 0.00 -0.002 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 6 39 TORSDOF 15 ENDMDL MODEL 4060 REMARK Name = DCSD004653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.322 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.185 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.214 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.221 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 1.486 -1.781 -1.437 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.826 -1.944 2.445 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.451 OA BRANCH 13 15 ATOM 14 C LIG 1 -2.056 1.833 3.060 0.00 0.00 +0.040 A ATOM 15 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.142 A ATOM 16 C LIG 1 -0.197 1.236 4.483 0.00 0.00 +0.040 A ATOM 17 C LIG 1 -0.902 1.694 5.596 0.00 0.00 +0.040 A ATOM 18 C LIG 1 -2.184 2.223 5.441 0.00 0.00 +0.139 A ATOM 19 C LIG 1 -2.761 2.292 4.173 0.00 0.00 +0.040 A BRANCH 18 20 ATOM 20 O LIG 1 -2.872 2.670 6.527 0.00 0.00 -0.471 OA ATOM 21 C LIG 1 -4.177 3.197 6.296 0.00 0.00 +0.253 C ENDBRANCH 18 20 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 3 22 ATOM 22 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.214 C BRANCH 22 23 ATOM 23 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 24 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 8 ENDMDL MODEL 4061 REMARK Name = DCSD004654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.715 -0.776 0.449 0.00 0.00 +0.232 C ATOM 2 C LIG 1 -1.105 -0.552 -1.015 0.00 0.00 +0.191 C ATOM 3 O LIG 1 -2.010 -1.579 -1.440 0.00 0.00 -0.338 OA ATOM 4 C LIG 1 -1.440 -2.887 -1.388 0.00 0.00 +0.205 C ATOM 5 C LIG 1 -1.013 -3.252 0.041 0.00 0.00 +0.240 C ATOM 6 C LIG 1 -0.098 -2.166 0.614 0.00 0.00 +0.237 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 0.151 -2.410 1.996 0.00 0.00 -0.215 OA ATOM 8 H LIG 1 -0.707 -2.356 2.444 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 1 9 ATOM 9 O LIG 1 0.246 0.200 0.855 0.00 0.00 -0.447 OA BRANCH 9 10 ATOM 10 C LIG 1 0.231 0.523 2.181 0.00 0.00 +0.318 C ATOM 11 O LIG 1 -0.516 0.061 3.032 0.00 0.00 -0.250 OA ATOM 12 C LIG 1 1.286 1.552 2.459 0.00 0.00 +0.121 C ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 4 13 ATOM 13 S LIG 1 -2.648 -4.112 -2.008 0.00 0.00 -0.108 S BRANCH 13 14 ATOM 14 C LIG 1 -2.914 -3.395 -3.643 0.00 0.00 +0.060 C ATOM 15 C LIG 1 -3.911 -4.222 -4.433 0.00 0.00 +0.013 C ENDBRANCH 13 14 ENDBRANCH 4 13 BRANCH 5 16 ATOM 16 O LIG 1 -0.282 -4.477 0.042 0.00 0.00 -0.446 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.353 -5.206 1.194 0.00 0.00 +0.318 C ATOM 18 O LIG 1 -0.975 -4.905 2.203 0.00 0.00 -0.250 OA ATOM 19 C LIG 1 0.457 -6.459 1.049 0.00 0.00 +0.121 C ENDBRANCH 16 17 ENDBRANCH 5 16 BRANCH 2 20 ATOM 20 C LIG 1 -1.794 0.786 -1.249 0.00 0.00 +0.250 C BRANCH 20 21 ATOM 21 N LIG 1 -3.008 0.836 -0.440 0.00 0.00 +0.092 NA ATOM 22 N LIG 1 -3.676 1.884 -0.528 0.00 0.00 -0.014 NA ATOM 23 N LIG 1 -4.343 2.928 -0.615 0.00 0.00 -0.328 NA ATOM 24 H LIG 1 -3.911 3.597 -1.262 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 9 ENDMDL MODEL 4062 REMARK Name = DCSD004655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.231 C ATOM 2 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.205 C ATOM 3 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.313 OA ATOM 4 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.334 C ATOM 5 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.269 C ATOM 6 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.204 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.418 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.949 1.709 2.756 0.00 0.00 +0.362 C ATOM 9 O LIG 1 -2.170 1.611 2.716 0.00 0.00 -0.246 OA BRANCH 8 10 ATOM 10 C LIG 1 -0.192 2.786 3.504 0.00 0.00 +0.288 C ATOM 11 CL LIG 1 0.782 3.708 2.339 0.00 0.00 -0.072 Cl ATOM 12 CL LIG 1 0.840 2.010 4.724 0.00 0.00 -0.072 Cl ATOM 13 CL LIG 1 -1.343 3.877 4.309 0.00 0.00 -0.072 Cl ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 5 14 ATOM 14 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.440 OA BRANCH 14 15 ATOM 15 C LIG 1 0.678 -3.302 0.119 0.00 0.00 +0.341 C ATOM 16 O LIG 1 1.803 -3.389 0.586 0.00 0.00 -0.245 OA BRANCH 15 17 ATOM 17 C LIG 1 -0.011 -4.426 -0.563 0.00 0.00 +0.076 A ATOM 18 C LIG 1 -0.936 -4.167 -1.574 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -1.583 -5.223 -2.215 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -1.305 -6.539 -1.845 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -0.380 -6.798 -0.834 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.267 -5.742 -0.193 0.00 0.00 +0.006 A ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 5 14 BRANCH 1 23 ATOM 23 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.444 OA BRANCH 23 24 ATOM 24 C LIG 1 1.601 0.773 -3.189 0.00 0.00 +0.341 C ATOM 25 O LIG 1 1.497 -0.389 -3.551 0.00 0.00 -0.245 OA BRANCH 24 29 ATOM 26 C LIG 1 3.832 3.711 -5.349 0.00 0.00 +0.000 A ATOM 27 C LIG 1 3.710 3.807 -3.963 0.00 0.00 +0.000 A ATOM 28 C LIG 1 2.982 2.849 -3.258 0.00 0.00 +0.006 A ATOM 29 C LIG 1 2.376 1.794 -3.940 0.00 0.00 +0.076 A ATOM 30 C LIG 1 2.498 1.697 -5.326 0.00 0.00 +0.006 A ATOM 31 C LIG 1 3.226 2.655 -6.030 0.00 0.00 +0.000 A ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 2 32 ATOM 32 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 32 33 ATOM 33 O LIG 1 -1.194 2.698 -2.351 0.00 0.00 -0.443 OA BRANCH 33 34 ATOM 34 C LIG 1 -1.114 3.995 -1.935 0.00 0.00 +0.341 C ATOM 35 O LIG 1 -1.558 4.437 -0.887 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 C LIG 1 -0.403 4.832 -2.935 0.00 0.00 +0.076 A ATOM 37 C LIG 1 -0.467 4.505 -4.290 0.00 0.00 +0.006 A ATOM 38 C LIG 1 0.201 5.290 -5.229 0.00 0.00 +0.000 A ATOM 39 C LIG 1 0.932 6.403 -4.814 0.00 0.00 +0.000 A ATOM 40 C LIG 1 0.996 6.730 -3.459 0.00 0.00 +0.000 A ATOM 41 C LIG 1 0.329 5.944 -2.520 0.00 0.00 +0.006 A ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 BRANCH 6 42 ATOM 42 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.344 OA BRANCH 42 43 ATOM 43 C LIG 1 3.172 0.205 0.948 0.00 0.00 +0.169 C BRANCH 43 44 ATOM 44 C LIG 1 4.164 1.307 1.177 0.00 0.00 +0.007 A ATOM 45 C LIG 1 4.173 1.996 2.390 0.00 0.00 -0.002 A ATOM 46 C LIG 1 5.095 3.020 2.604 0.00 0.00 -0.000 A ATOM 47 C LIG 1 6.009 3.356 1.605 0.00 0.00 +0.000 A ATOM 48 C LIG 1 6.001 2.667 0.393 0.00 0.00 -0.000 A ATOM 49 C LIG 1 5.079 1.643 0.179 0.00 0.00 -0.002 A ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 6 42 TORSDOF 16 ENDMDL MODEL 4063 REMARK Name = DCSD004656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.167 -0.162 0.552 0.00 0.00 +0.251 C ATOM 2 C LIG 1 -0.309 -1.328 0.054 0.00 0.00 +0.258 C ATOM 3 C LIG 1 1.131 -0.880 -0.194 0.00 0.00 +0.282 C ATOM 4 C LIG 1 1.140 0.340 -1.115 0.00 0.00 +0.336 C ATOM 5 O LIG 1 0.384 1.400 -0.525 0.00 0.00 -0.305 OA ATOM 6 C LIG 1 -0.990 1.059 -0.350 0.00 0.00 +0.260 C ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 -1.566 2.281 0.289 0.00 0.00 +0.348 C ATOM 8 O LIG 1 -0.907 3.261 0.611 0.00 0.00 -0.247 OA BRANCH 7 9 ATOM 9 O LIG 1 -2.910 2.121 0.448 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 -3.593 3.224 1.054 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 1 11 ATOM 11 O LIG 1 -0.758 0.187 1.874 0.00 0.00 -0.442 OA BRANCH 11 12 ATOM 12 C LIG 1 -1.387 -0.473 2.883 0.00 0.00 +0.341 C ATOM 13 O LIG 1 -2.255 -1.323 2.757 0.00 0.00 -0.245 OA BRANCH 12 17 ATOM 14 C LIG 1 0.086 0.831 6.678 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.075 1.710 5.595 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.406 1.285 4.356 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -0.875 -0.020 4.201 0.00 0.00 +0.076 A ATOM 18 C LIG 1 -0.864 -0.899 5.284 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -0.383 -0.473 6.523 0.00 0.00 +0.000 A ENDBRANCH 12 17 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 2 20 ATOM 20 O LIG 1 -0.877 -1.849 -1.145 0.00 0.00 -0.441 OA BRANCH 20 21 ATOM 21 C LIG 1 -0.709 -3.182 -1.353 0.00 0.00 +0.341 C ATOM 22 O LIG 1 -0.122 -3.958 -0.614 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 C LIG 1 -1.342 -3.597 -2.630 0.00 0.00 +0.076 A ATOM 24 C LIG 1 -2.464 -2.917 -3.105 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -3.060 -3.307 -4.304 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.533 -4.376 -5.029 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -1.411 -5.056 -4.555 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -0.816 -4.666 -3.355 0.00 0.00 +0.006 A ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 2 20 BRANCH 3 29 ATOM 29 O LIG 1 1.727 -0.526 1.057 0.00 0.00 -0.439 OA BRANCH 29 30 ATOM 30 C LIG 1 2.352 -1.534 1.718 0.00 0.00 +0.341 C ATOM 31 O LIG 1 2.447 -2.693 1.346 0.00 0.00 -0.245 OA BRANCH 30 32 ATOM 32 C LIG 1 2.924 -1.039 2.996 0.00 0.00 +0.076 A ATOM 33 C LIG 1 3.347 0.286 3.103 0.00 0.00 +0.006 A ATOM 34 C LIG 1 3.885 0.751 4.304 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.999 -0.109 5.396 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.577 -1.434 5.288 0.00 0.00 +0.000 A ATOM 37 C LIG 1 3.039 -1.899 4.088 0.00 0.00 +0.006 A ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 3 29 BRANCH 4 38 ATOM 38 O LIG 1 0.584 -0.034 -2.372 0.00 0.00 -0.417 OA BRANCH 38 39 ATOM 39 C LIG 1 1.417 -0.700 -3.216 0.00 0.00 +0.343 C ATOM 40 O LIG 1 2.579 -1.000 -2.993 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 C LIG 1 0.721 -1.030 -4.486 0.00 0.00 +0.076 A ATOM 42 C LIG 1 -0.295 -0.201 -4.960 0.00 0.00 +0.006 A ATOM 43 C LIG 1 -0.949 -0.511 -6.153 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -0.587 -1.651 -6.870 0.00 0.00 +0.000 A ATOM 45 C LIG 1 0.429 -2.481 -6.396 0.00 0.00 +0.000 A ATOM 46 C LIG 1 1.083 -2.171 -5.203 0.00 0.00 +0.006 A ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 14 ENDMDL MODEL 4064 REMARK Name = DCSD004657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.231 0.470 -0.326 0.00 0.00 +0.242 C ATOM 2 C LIG 1 -0.521 0.015 0.947 0.00 0.00 +0.255 C ATOM 3 C LIG 1 0.666 -0.895 0.617 0.00 0.00 +0.270 C ATOM 4 C LIG 1 1.584 -0.247 -0.428 0.00 0.00 +0.348 C ATOM 5 O LIG 1 0.825 0.126 -1.591 0.00 0.00 -0.323 OA ATOM 6 C LIG 1 -0.221 1.051 -1.310 0.00 0.00 +0.192 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.372 0.814 0.218 0.00 0.00 +0.122 NA ATOM 8 N LIG 1 3.196 1.385 -0.513 0.00 0.00 -0.011 NA ATOM 9 N LIG 1 4.024 1.962 -1.237 0.00 0.00 -0.328 NA ATOM 10 H LIG 1 4.014 1.587 -2.192 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 1 11 ATOM 11 O LIG 1 -2.194 1.464 0.007 0.00 0.00 -0.446 OA BRANCH 11 12 ATOM 12 C LIG 1 -3.301 1.509 -0.793 0.00 0.00 +0.318 C ATOM 13 O LIG 1 -3.529 0.782 -1.751 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 -4.222 2.595 -0.326 0.00 0.00 +0.121 C ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 2 15 ATOM 15 O LIG 1 -1.449 -0.673 1.783 0.00 0.00 -0.444 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.237 -0.552 3.127 0.00 0.00 +0.318 C ATOM 17 O LIG 1 -0.338 0.082 3.662 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 -2.282 -1.322 3.876 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 3 19 ATOM 19 O LIG 1 0.169 -2.126 0.083 0.00 0.00 -0.443 OA BRANCH 19 20 ATOM 20 C LIG 1 0.926 -3.228 0.350 0.00 0.00 +0.318 C ATOM 21 O LIG 1 1.968 -3.256 0.991 0.00 0.00 -0.250 OA ATOM 22 C LIG 1 0.288 -4.436 -0.267 0.00 0.00 +0.121 C ENDBRANCH 19 20 ENDBRANCH 3 19 TORSDOF 7 ENDMDL MODEL 4065 REMARK Name = DCSD004658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.234 1.214 -0.774 0.00 0.00 +0.209 C ATOM 2 C LIG 1 -0.969 1.204 0.573 0.00 0.00 +0.314 C ATOM 3 O LIG 1 -1.451 -0.109 0.874 0.00 0.00 -0.314 OA ATOM 4 C LIG 1 -0.409 -1.085 0.970 0.00 0.00 +0.206 C ATOM 5 C LIG 1 0.354 -1.196 -0.355 0.00 0.00 +0.241 C ATOM 6 C LIG 1 0.882 0.167 -0.816 0.00 0.00 +0.237 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 0.375 3.016 -2.375 0.00 0.00 +0.242 C ATOM 8 O LIG 1 0.068 2.422 -3.402 0.00 0.00 -0.273 OA ATOM 9 N LIG 1 0.271 2.532 -1.085 0.00 0.00 -0.197 N ATOM 10 H LIG 1 0.563 3.131 -0.319 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 0.921 4.403 -2.462 0.00 0.00 +0.096 C ENDBRANCH 1 9 BRANCH 2 12 ATOM 12 O LIG 1 -2.025 2.163 0.563 0.00 0.00 -0.422 OA BRANCH 12 13 ATOM 13 C LIG 1 -2.741 2.264 1.721 0.00 0.00 +0.319 C ATOM 14 O LIG 1 -2.559 1.616 2.743 0.00 0.00 -0.250 OA ATOM 15 C LIG 1 -3.809 3.304 1.566 0.00 0.00 +0.121 C ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 4 16 ATOM 16 C LIG 1 -1.068 -2.404 1.363 0.00 0.00 +0.242 C BRANCH 16 17 ATOM 17 O LIG 1 -1.739 -2.221 2.596 0.00 0.00 -0.446 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.390 -3.318 3.095 0.00 0.00 +0.318 C ATOM 19 O LIG 1 -2.437 -4.423 2.571 0.00 0.00 -0.250 OA ATOM 20 C LIG 1 -3.050 -2.979 4.397 0.00 0.00 +0.121 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 BRANCH 5 21 ATOM 21 O LIG 1 1.469 -2.073 -0.212 0.00 0.00 -0.446 OA BRANCH 21 22 ATOM 22 C LIG 1 1.844 -2.741 -1.343 0.00 0.00 +0.318 C ATOM 23 O LIG 1 1.316 -2.652 -2.444 0.00 0.00 -0.250 OA ATOM 24 C LIG 1 3.021 -3.620 -1.045 0.00 0.00 +0.121 C ENDBRANCH 21 22 ENDBRANCH 5 21 BRANCH 6 25 ATOM 25 O LIG 1 1.932 0.577 0.062 0.00 0.00 -0.446 OA BRANCH 25 26 ATOM 26 C LIG 1 3.149 0.769 -0.526 0.00 0.00 +0.318 C ATOM 27 O LIG 1 3.412 0.624 -1.712 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 4.146 1.196 0.509 0.00 0.00 +0.121 C ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 10 ENDMDL MODEL 4066 REMARK Name = DCSD004659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.411 -1.577 1.448 0.00 0.00 +0.242 C ATOM 2 C LIG 1 -0.386 -2.693 0.776 0.00 0.00 +0.256 C ATOM 3 C LIG 1 0.351 -3.231 -0.451 0.00 0.00 +0.268 C ATOM 4 C LIG 1 0.829 -2.099 -1.360 0.00 0.00 +0.281 C ATOM 5 O LIG 1 1.604 -1.158 -0.620 0.00 0.00 -0.324 OA ATOM 6 C LIG 1 0.855 -0.544 0.423 0.00 0.00 +0.192 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.625 -2.673 -2.396 0.00 0.00 -0.325 OA BRANCH 7 8 ATOM 8 C LIG 1 1.733 -1.810 -3.514 0.00 0.00 +0.178 C BRANCH 8 9 ATOM 9 C LIG 1 2.595 -2.492 -4.572 0.00 0.00 +0.192 C ATOM 10 O LIG 1 1.960 -3.730 -4.899 0.00 0.00 -0.314 OA ATOM 11 C LIG 1 2.730 -4.517 -5.805 0.00 0.00 +0.335 C ATOM 12 C LIG 1 2.930 -3.784 -7.131 0.00 0.00 +0.282 C ATOM 13 C LIG 1 3.522 -2.392 -6.912 0.00 0.00 +0.257 C ATOM 14 C LIG 1 2.757 -1.630 -5.829 0.00 0.00 +0.242 C BRANCH 11 15 ATOM 15 O LIG 1 2.048 -5.740 -6.081 0.00 0.00 -0.418 OA BRANCH 15 16 ATOM 16 C LIG 1 1.791 -6.541 -4.999 0.00 0.00 +0.362 C ATOM 17 O LIG 1 2.107 -6.269 -3.846 0.00 0.00 -0.246 OA BRANCH 16 18 ATOM 18 C LIG 1 1.068 -7.802 -5.423 0.00 0.00 +0.288 C ATOM 19 CL LIG 1 2.098 -8.690 -6.566 0.00 0.00 -0.072 Cl ATOM 20 CL LIG 1 -0.474 -7.347 -6.177 0.00 0.00 -0.072 Cl ATOM 21 CL LIG 1 0.753 -8.819 -3.996 0.00 0.00 -0.072 Cl ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 11 15 BRANCH 12 22 ATOM 22 O LIG 1 3.825 -4.527 -7.957 0.00 0.00 -0.442 OA BRANCH 22 23 ATOM 23 C LIG 1 3.241 -5.447 -8.781 0.00 0.00 +0.318 C ATOM 24 O LIG 1 2.044 -5.682 -8.869 0.00 0.00 -0.250 OA ATOM 25 C LIG 1 4.296 -6.146 -9.584 0.00 0.00 +0.121 C ENDBRANCH 22 23 ENDBRANCH 12 22 BRANCH 13 26 ATOM 26 O LIG 1 3.441 -1.651 -8.130 0.00 0.00 -0.444 OA BRANCH 26 27 ATOM 27 C LIG 1 4.515 -1.768 -8.963 0.00 0.00 +0.318 C ATOM 28 O LIG 1 5.519 -2.439 -8.762 0.00 0.00 -0.250 OA ATOM 29 C LIG 1 4.292 -0.942 -10.194 0.00 0.00 +0.121 C ENDBRANCH 26 27 ENDBRANCH 13 26 BRANCH 14 30 ATOM 30 O LIG 1 3.483 -0.442 -5.527 0.00 0.00 -0.446 OA BRANCH 30 31 ATOM 31 C LIG 1 3.193 0.643 -6.305 0.00 0.00 +0.318 C ATOM 32 O LIG 1 2.380 0.679 -7.219 0.00 0.00 -0.250 OA ATOM 33 C LIG 1 4.027 1.812 -5.876 0.00 0.00 +0.121 C ENDBRANCH 30 31 ENDBRANCH 14 30 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 3 34 ATOM 34 O LIG 1 -0.530 -4.072 -1.196 0.00 0.00 -0.440 OA BRANCH 34 35 ATOM 35 C LIG 1 -0.535 -5.385 -0.843 0.00 0.00 +0.341 C ATOM 36 O LIG 1 0.136 -5.897 0.040 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 C LIG 1 -1.487 -6.148 -1.689 0.00 0.00 +0.076 A ATOM 38 C LIG 1 -2.220 -5.493 -2.679 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -3.114 -6.210 -3.474 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -3.275 -7.582 -3.279 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -2.542 -8.237 -2.289 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -1.648 -7.520 -1.494 0.00 0.00 +0.006 A ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 3 34 BRANCH 2 43 ATOM 43 O LIG 1 -0.564 -3.773 1.694 0.00 0.00 -0.441 OA BRANCH 43 44 ATOM 44 C LIG 1 -1.679 -3.714 2.469 0.00 0.00 +0.341 C ATOM 45 O LIG 1 -2.526 -2.834 2.448 0.00 0.00 -0.245 OA BRANCH 44 46 ATOM 46 C LIG 1 -1.745 -4.887 3.376 0.00 0.00 +0.076 A ATOM 47 C LIG 1 -0.570 -5.491 3.823 0.00 0.00 +0.006 A ATOM 48 C LIG 1 -0.633 -6.593 4.675 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -1.871 -7.092 5.080 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -3.046 -6.489 4.633 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -2.983 -5.386 3.781 0.00 0.00 +0.006 A ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 2 43 BRANCH 1 52 ATOM 52 O LIG 1 -0.388 -0.923 2.428 0.00 0.00 -0.443 OA BRANCH 52 53 ATOM 53 C LIG 1 0.282 -0.398 3.490 0.00 0.00 +0.341 C ATOM 54 O LIG 1 1.489 -0.441 3.671 0.00 0.00 -0.245 OA BRANCH 53 58 ATOM 55 C LIG 1 -2.431 1.475 6.211 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -2.913 0.873 5.049 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -2.028 0.262 4.161 0.00 0.00 +0.006 A ATOM 58 C LIG 1 -0.661 0.252 4.436 0.00 0.00 +0.076 A ATOM 59 C LIG 1 -0.178 0.854 5.598 0.00 0.00 +0.006 A ATOM 60 C LIG 1 -1.063 1.466 6.486 0.00 0.00 +0.000 A ENDBRANCH 53 58 ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 21 ENDMDL MODEL 4067 REMARK Name = DCSD004660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 8.728 1.538 -0.782 0.00 0.00 +0.118 C ATOM 2 C LIG 1 7.349 2.226 -1.018 0.00 0.00 +0.025 C ATOM 3 C LIG 1 6.359 1.668 0.044 0.00 0.00 +0.002 C ATOM 4 C LIG 1 6.757 1.834 -2.387 0.00 0.00 +0.002 C ATOM 5 C LIG 1 7.522 3.779 -0.804 0.00 0.00 +0.002 C ATOM 6 C LIG 1 8.676 4.458 -1.631 0.00 0.00 +0.001 C ATOM 7 C LIG 1 8.467 4.400 -3.168 0.00 0.00 +0.000 C ATOM 8 C LIG 1 8.815 5.998 -1.183 0.00 0.00 +0.005 C ATOM 9 C LIG 1 7.482 6.849 -1.260 0.00 0.00 +0.004 C ATOM 10 C LIG 1 6.950 6.985 -2.717 0.00 0.00 +0.000 C ATOM 11 C LIG 1 7.712 8.372 -0.688 0.00 0.00 +0.015 C ATOM 12 C LIG 1 6.330 8.961 -0.270 0.00 0.00 +0.004 C ATOM 13 C LIG 1 8.349 9.309 -1.770 0.00 0.00 +0.004 C ATOM 14 C LIG 1 8.678 10.738 -1.294 0.00 0.00 +0.011 C ATOM 15 C LIG 1 9.506 10.788 0.007 0.00 0.00 +0.093 C ATOM 16 C LIG 1 8.894 9.861 1.090 0.00 0.00 +0.028 C ATOM 17 C LIG 1 9.691 9.962 2.413 0.00 0.00 +0.004 C ATOM 18 C LIG 1 9.788 11.408 2.961 0.00 0.00 +0.000 C ATOM 19 C LIG 1 10.769 11.423 4.149 0.00 0.00 +0.000 C ATOM 20 C LIG 1 8.419 11.894 3.479 0.00 0.00 +0.000 C ATOM 21 C LIG 1 10.316 12.359 1.864 0.00 0.00 +0.001 C ATOM 22 C LIG 1 9.570 12.239 0.530 0.00 0.00 +0.011 C ATOM 23 C LIG 1 8.681 8.460 0.501 0.00 0.00 -0.049 C ATOM 24 C LIG 1 9.401 7.408 0.908 0.00 0.00 -0.035 C ATOM 25 C LIG 1 6.403 6.066 -0.449 0.00 0.00 +0.000 C ATOM 26 C LIG 1 9.434 6.083 0.240 0.00 0.00 +0.025 C ATOM 27 C LIG 1 9.990 3.663 -1.342 0.00 0.00 +0.003 C ATOM 28 C LIG 1 6.218 4.595 -0.861 0.00 0.00 +0.000 C ATOM 29 C LIG 1 9.875 2.156 -1.580 0.00 0.00 +0.030 C ENDROOT BRANCH 15 30 ATOM 30 C LIG 1 10.918 10.380 -0.371 0.00 0.00 +0.317 C ATOM 31 O LIG 1 11.501 9.413 0.101 0.00 0.00 -0.250 OA BRANCH 30 32 ATOM 32 O LIG 1 11.412 11.250 -1.298 0.00 0.00 -0.443 OA BRANCH 32 33 ATOM 33 C LIG 1 12.744 10.981 -1.745 0.00 0.00 +0.192 C BRANCH 33 34 ATOM 34 C LIG 1 13.584 10.540 -0.535 0.00 0.00 +0.021 A ATOM 35 C LIG 1 13.766 11.409 0.541 0.00 0.00 -0.000 A ATOM 36 C LIG 1 14.527 11.010 1.639 0.00 0.00 -0.000 A ATOM 37 C LIG 1 15.107 9.741 1.662 0.00 0.00 +0.000 A ATOM 38 C LIG 1 14.925 8.872 0.586 0.00 0.00 -0.000 A ATOM 39 C LIG 1 14.163 9.271 -0.512 0.00 0.00 -0.000 A ENDBRANCH 33 34 BRANCH 33 40 ATOM 40 C LIG 1 12.568 9.995 -2.908 0.00 0.00 +0.021 A ATOM 41 C LIG 1 13.010 10.339 -4.186 0.00 0.00 -0.000 A ATOM 42 C LIG 1 12.850 9.444 -5.243 0.00 0.00 -0.000 A ATOM 43 C LIG 1 12.248 8.205 -5.024 0.00 0.00 +0.000 A ATOM 44 C LIG 1 11.806 7.861 -3.746 0.00 0.00 -0.000 A ATOM 45 C LIG 1 11.966 8.756 -2.688 0.00 0.00 -0.000 A ENDBRANCH 33 40 BRANCH 33 46 ATOM 46 C LIG 1 13.467 12.243 -2.228 0.00 0.00 +0.021 A ATOM 47 C LIG 1 12.792 13.463 -2.263 0.00 0.00 -0.000 A ATOM 48 C LIG 1 13.449 14.612 -2.703 0.00 0.00 -0.000 A ATOM 49 C LIG 1 14.782 14.541 -3.107 0.00 0.00 +0.000 A ATOM 50 C LIG 1 15.458 13.321 -3.071 0.00 0.00 -0.000 A ATOM 51 C LIG 1 14.800 12.172 -2.632 0.00 0.00 -0.000 A ENDBRANCH 33 46 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 15 30 BRANCH 1 52 ATOM 52 O LIG 1 8.692 0.149 -1.112 0.00 0.00 -0.330 OA BRANCH 52 55 ATOM 53 C LIG 1 8.942 -2.765 -1.419 0.00 0.00 +0.256 C ATOM 54 C LIG 1 10.081 -1.786 -1.136 0.00 0.00 +0.268 C ATOM 55 C LIG 1 9.597 -0.594 -0.311 0.00 0.00 +0.281 C ATOM 56 O LIG 1 8.941 -1.031 0.878 0.00 0.00 -0.326 OA ATOM 57 C LIG 1 7.781 -1.819 0.607 0.00 0.00 +0.162 C ATOM 58 C LIG 1 7.115 -2.115 1.947 0.00 0.00 +0.036 C ATOM 59 C LIG 1 8.171 -3.099 -0.140 0.00 0.00 +0.239 C BRANCH 54 60 ATOM 60 O LIG 1 11.101 -2.480 -0.419 0.00 0.00 -0.440 OA BRANCH 60 61 ATOM 61 C LIG 1 12.037 -3.108 -1.179 0.00 0.00 +0.341 C ATOM 62 O LIG 1 12.079 -3.130 -2.399 0.00 0.00 -0.245 OA BRANCH 61 63 ATOM 63 C LIG 1 13.036 -3.789 -0.318 0.00 0.00 +0.076 A ATOM 64 C LIG 1 13.340 -3.272 0.942 0.00 0.00 +0.006 A ATOM 65 C LIG 1 14.279 -3.913 1.751 0.00 0.00 +0.000 A ATOM 66 C LIG 1 14.914 -5.070 1.300 0.00 0.00 +0.000 A ATOM 67 C LIG 1 14.610 -5.587 0.041 0.00 0.00 +0.000 A ATOM 68 C LIG 1 13.671 -4.947 -0.768 0.00 0.00 +0.006 A ENDBRANCH 61 63 ENDBRANCH 60 61 ENDBRANCH 54 60 BRANCH 53 69 ATOM 69 O LIG 1 8.037 -2.176 -2.353 0.00 0.00 -0.441 OA BRANCH 69 70 ATOM 70 C LIG 1 8.306 -2.408 -3.664 0.00 0.00 +0.341 C ATOM 71 O LIG 1 9.237 -3.065 -4.105 0.00 0.00 -0.245 OA BRANCH 70 75 ATOM 72 C LIG 1 5.404 -0.494 -6.152 0.00 0.00 +0.000 A ATOM 73 C LIG 1 5.048 -0.938 -4.879 0.00 0.00 +0.000 A ATOM 74 C LIG 1 5.995 -1.563 -4.067 0.00 0.00 +0.006 A ATOM 75 C LIG 1 7.298 -1.743 -4.528 0.00 0.00 +0.076 A ATOM 76 C LIG 1 7.655 -1.300 -5.802 0.00 0.00 +0.006 A ATOM 77 C LIG 1 6.708 -0.675 -6.614 0.00 0.00 +0.000 A ENDBRANCH 70 75 ENDBRANCH 69 70 ENDBRANCH 53 69 BRANCH 59 78 ATOM 78 O LIG 1 9.001 -3.919 0.677 0.00 0.00 -0.443 OA BRANCH 78 79 ATOM 79 C LIG 1 8.928 -5.257 0.445 0.00 0.00 +0.341 C ATOM 80 O LIG 1 8.223 -5.806 -0.388 0.00 0.00 -0.245 OA BRANCH 79 81 ATOM 81 C LIG 1 9.835 -5.997 1.358 0.00 0.00 +0.076 A ATOM 82 C LIG 1 10.119 -5.486 2.624 0.00 0.00 +0.006 A ATOM 83 C LIG 1 10.972 -6.181 3.482 0.00 0.00 +0.000 A ATOM 84 C LIG 1 11.541 -7.387 3.073 0.00 0.00 +0.000 A ATOM 85 C LIG 1 11.257 -7.898 1.806 0.00 0.00 +0.000 A ATOM 86 C LIG 1 10.404 -7.203 0.949 0.00 0.00 +0.006 A ENDBRANCH 79 81 ENDBRANCH 78 79 ENDBRANCH 59 78 ENDBRANCH 52 55 ENDBRANCH 1 52 TORSDOF 17 ENDMDL MODEL 4068 REMARK Name = DCSD004662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.990 1.059 -0.350 0.00 0.00 +0.260 C ATOM 2 O LIG 1 0.384 1.400 -0.525 0.00 0.00 -0.305 OA ATOM 3 C LIG 1 1.140 0.340 -1.115 0.00 0.00 +0.336 C ATOM 4 C LIG 1 1.131 -0.880 -0.194 0.00 0.00 +0.282 C ATOM 5 C LIG 1 -0.309 -1.328 0.054 0.00 0.00 +0.258 C ATOM 6 C LIG 1 -1.167 -0.162 0.552 0.00 0.00 +0.250 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.566 2.281 0.289 0.00 0.00 +0.348 C ATOM 8 O LIG 1 -0.907 3.261 0.611 0.00 0.00 -0.247 OA BRANCH 7 9 ATOM 9 O LIG 1 -2.910 2.121 0.448 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 -3.593 3.224 1.054 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 11 ATOM 11 O LIG 1 0.584 -0.034 -2.372 0.00 0.00 -0.421 OA BRANCH 11 12 ATOM 12 C LIG 1 0.902 0.776 -3.425 0.00 0.00 +0.319 C ATOM 13 O LIG 1 1.608 1.774 -3.381 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 0.251 0.263 -4.674 0.00 0.00 +0.121 C ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 4 15 ATOM 15 O LIG 1 1.727 -0.526 1.057 0.00 0.00 -0.442 OA BRANCH 15 16 ATOM 16 C LIG 1 3.073 -0.726 1.142 0.00 0.00 +0.318 C ATOM 17 O LIG 1 3.798 -1.170 0.263 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 3.556 -0.313 2.499 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 4 15 BRANCH 5 19 ATOM 19 O LIG 1 -0.340 -2.378 1.017 0.00 0.00 -0.444 OA BRANCH 19 20 ATOM 20 C LIG 1 -0.241 -3.645 0.515 0.00 0.00 +0.318 C ATOM 21 O LIG 1 -0.132 -3.948 -0.665 0.00 0.00 -0.250 OA ATOM 22 C LIG 1 -0.287 -4.639 1.636 0.00 0.00 +0.121 C ENDBRANCH 19 20 ENDBRANCH 5 19 BRANCH 6 23 ATOM 23 O LIG 1 -2.540 -0.548 0.530 0.00 0.00 -0.445 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.005 -1.144 1.667 0.00 0.00 +0.318 C ATOM 25 O LIG 1 -2.358 -1.369 2.681 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 -4.452 -1.493 1.500 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 6 23 TORSDOF 10 ENDMDL MODEL 4069 REMARK Name = DCSD004663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.853 0.380 0.766 0.00 0.00 +0.093 C ATOM 2 C LIG 1 -3.025 -0.899 0.474 0.00 0.00 +0.028 C ATOM 3 C LIG 1 -3.293 -1.984 1.545 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -4.792 -2.354 1.681 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -5.249 -3.051 0.384 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -5.013 -3.341 2.844 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -5.638 -1.079 1.887 0.00 0.00 +0.001 C ATOM 8 C LIG 1 -1.563 -0.513 0.213 0.00 0.00 -0.049 C ATOM 9 C LIG 1 -1.316 0.403 -0.995 0.00 0.00 +0.015 C ATOM 10 C LIG 1 -1.897 -0.269 -2.277 0.00 0.00 +0.004 C ATOM 11 C LIG 1 0.266 0.758 -1.261 0.00 0.00 +0.004 C ATOM 12 C LIG 1 0.303 2.057 -2.120 0.00 0.00 +0.000 C ATOM 13 C LIG 1 1.057 0.915 0.102 0.00 0.00 +0.005 C ATOM 14 C LIG 1 2.640 1.170 -0.046 0.00 0.00 +0.001 C ATOM 15 C LIG 1 2.867 2.603 -0.598 0.00 0.00 +0.000 C ATOM 16 C LIG 1 3.267 0.036 -0.938 0.00 0.00 +0.002 C ATOM 17 C LIG 1 4.839 0.054 -1.064 0.00 0.00 +0.028 C ATOM 18 C LIG 1 5.316 -1.258 -1.750 0.00 0.00 +0.003 C ATOM 19 C LIG 1 5.394 1.203 -1.931 0.00 0.00 +0.003 C ATOM 20 C LIG 1 5.450 0.085 0.369 0.00 0.00 +0.152 C ATOM 21 C LIG 1 4.880 1.183 1.265 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.508 -0.137 -2.266 0.00 0.00 +0.000 C ATOM 23 C LIG 1 3.353 1.123 1.343 0.00 0.00 +0.003 C ATOM 24 C LIG 1 0.800 -0.308 1.024 0.00 0.00 +0.025 C ATOM 25 C LIG 1 0.995 -0.353 -2.078 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -2.155 1.688 -0.679 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -0.585 -0.837 1.068 0.00 0.00 -0.035 C ATOM 28 C LIG 1 -5.353 0.026 0.864 0.00 0.00 +0.011 C ATOM 29 C LIG 1 -3.637 1.439 -0.334 0.00 0.00 +0.011 C ENDROOT BRANCH 1 30 ATOM 30 C LIG 1 -3.457 1.037 2.075 0.00 0.00 +0.317 C ATOM 31 O LIG 1 -2.340 1.480 2.309 0.00 0.00 -0.250 OA BRANCH 30 32 ATOM 32 O LIG 1 -4.525 1.048 2.921 0.00 0.00 -0.443 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.290 1.643 4.202 0.00 0.00 +0.192 C BRANCH 33 37 ATOM 34 C LIG 1 -7.950 1.440 6.500 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.004 1.563 5.111 0.00 0.00 -0.000 A ATOM 36 C LIG 1 -6.824 1.628 4.370 0.00 0.00 -0.000 A ATOM 37 C LIG 1 -5.590 1.571 5.018 0.00 0.00 +0.021 A ATOM 38 C LIG 1 -5.536 1.448 6.407 0.00 0.00 -0.000 A ATOM 39 C LIG 1 -6.716 1.382 7.147 0.00 0.00 -0.000 A ENDBRANCH 33 37 BRANCH 33 40 ATOM 40 C LIG 1 -4.021 3.149 4.109 0.00 0.00 +0.021 A ATOM 41 C LIG 1 -3.957 3.770 2.861 0.00 0.00 -0.000 A ATOM 42 C LIG 1 -3.712 5.141 2.776 0.00 0.00 -0.000 A ATOM 43 C LIG 1 -3.532 5.891 3.939 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -3.597 5.270 5.186 0.00 0.00 -0.000 A ATOM 45 C LIG 1 -3.841 3.899 5.271 0.00 0.00 -0.000 A ENDBRANCH 33 40 BRANCH 33 46 ATOM 46 C LIG 1 -3.049 0.918 4.740 0.00 0.00 +0.021 A ATOM 47 C LIG 1 -1.889 1.639 5.026 0.00 0.00 -0.000 A ATOM 48 C LIG 1 -0.761 0.980 5.514 0.00 0.00 -0.000 A ATOM 49 C LIG 1 -0.792 -0.400 5.718 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -1.952 -1.121 5.432 0.00 0.00 -0.000 A ATOM 51 C LIG 1 -3.080 -0.462 4.943 0.00 0.00 -0.000 A ENDBRANCH 33 46 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 1 30 BRANCH 20 52 ATOM 52 O LIG 1 6.866 0.263 0.340 0.00 0.00 -0.223 OA ATOM 53 H LIG 1 7.172 0.182 1.256 0.00 0.00 +0.000 HD ENDBRANCH 20 52 TORSDOF 7 ENDMDL MODEL 4070 REMARK Name = DCSD004664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.140 0.340 -1.115 0.00 0.00 +0.334 C ATOM 2 O LIG 1 0.384 1.400 -0.525 0.00 0.00 -0.305 OA ATOM 3 C LIG 1 -0.990 1.059 -0.350 0.00 0.00 +0.260 C ATOM 4 C LIG 1 -1.167 -0.162 0.552 0.00 0.00 +0.250 C ATOM 5 C LIG 1 -0.309 -1.328 0.054 0.00 0.00 +0.258 C ATOM 6 C LIG 1 1.131 -0.880 -0.194 0.00 0.00 +0.281 C ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.566 2.281 0.289 0.00 0.00 +0.348 C ATOM 8 O LIG 1 -0.907 3.261 0.611 0.00 0.00 -0.247 OA BRANCH 7 9 ATOM 9 O LIG 1 -2.910 2.121 0.448 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 -3.593 3.224 1.054 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 3 7 BRANCH 1 11 ATOM 11 O LIG 1 0.584 -0.034 -2.372 0.00 0.00 -0.450 OA BRANCH 11 13 ATOM 12 C LIG 1 0.910 2.015 -3.567 0.00 0.00 +0.040 A ATOM 13 C LIG 1 1.052 0.630 -3.474 0.00 0.00 +0.142 A ATOM 14 C LIG 1 1.673 -0.078 -4.503 0.00 0.00 +0.040 A ATOM 15 C LIG 1 2.151 0.599 -5.625 0.00 0.00 +0.040 A ATOM 16 C LIG 1 2.009 1.983 -5.718 0.00 0.00 +0.139 A ATOM 17 C LIG 1 1.388 2.691 -4.689 0.00 0.00 +0.040 A BRANCH 16 18 ATOM 18 O LIG 1 2.476 2.643 -6.813 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 3.100 1.858 -7.827 0.00 0.00 +0.253 C ENDBRANCH 16 18 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 4 20 ATOM 20 O LIG 1 -0.758 0.187 1.874 0.00 0.00 -0.445 OA BRANCH 20 21 ATOM 21 C LIG 1 -1.393 -0.478 2.883 0.00 0.00 +0.318 C ATOM 22 O LIG 1 -2.262 -1.330 2.754 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 -0.865 -0.013 4.206 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 4 20 BRANCH 5 24 ATOM 24 O LIG 1 -0.877 -1.849 -1.145 0.00 0.00 -0.444 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.705 -3.188 -1.349 0.00 0.00 +0.318 C ATOM 26 O LIG 1 -0.117 -3.962 -0.606 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 -1.351 -3.592 -2.639 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 5 24 BRANCH 6 28 ATOM 28 O LIG 1 1.727 -0.526 1.057 0.00 0.00 -0.442 OA BRANCH 28 29 ATOM 29 C LIG 1 2.353 -1.542 1.717 0.00 0.00 +0.318 C ATOM 30 O LIG 1 2.447 -2.703 1.341 0.00 0.00 -0.250 OA ATOM 31 C LIG 1 2.927 -1.027 3.002 0.00 0.00 +0.121 C ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 11 ENDMDL MODEL 4071 REMARK Name = DCSD004665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.159 7.586 -2.178 0.00 0.00 -0.035 C ATOM 2 C LIG 1 6.751 6.232 -2.314 0.00 0.00 +0.025 C ATOM 3 C LIG 1 6.358 5.416 -3.576 0.00 0.00 +0.005 C ATOM 4 C LIG 1 4.819 5.603 -3.901 0.00 0.00 +0.004 C ATOM 5 C LIG 1 4.428 4.997 -5.281 0.00 0.00 +0.000 C ATOM 6 C LIG 1 4.405 7.192 -3.939 0.00 0.00 +0.015 C ATOM 7 C LIG 1 2.868 7.312 -3.705 0.00 0.00 +0.004 C ATOM 8 C LIG 1 4.755 7.850 -5.317 0.00 0.00 +0.004 C ATOM 9 C LIG 1 4.477 9.364 -5.414 0.00 0.00 +0.011 C ATOM 10 C LIG 1 5.089 10.187 -4.262 0.00 0.00 +0.097 C ATOM 11 C LIG 1 4.759 9.547 -2.888 0.00 0.00 +0.028 C ATOM 12 C LIG 1 5.319 10.409 -1.731 0.00 0.00 +0.005 C ATOM 13 C LIG 1 4.814 11.874 -1.758 0.00 0.00 +0.000 C ATOM 14 C LIG 1 5.591 12.686 -0.704 0.00 0.00 +0.000 C ATOM 15 C LIG 1 3.318 11.947 -1.394 0.00 0.00 +0.000 C ATOM 16 C LIG 1 5.060 12.497 -3.150 0.00 0.00 +0.001 C ATOM 17 C LIG 1 4.553 11.635 -4.312 0.00 0.00 +0.011 C ATOM 18 C LIG 1 4.032 4.810 -2.811 0.00 0.00 +0.000 C ATOM 19 C LIG 1 4.452 3.338 -2.645 0.00 0.00 +0.000 C ATOM 20 C LIG 1 5.953 3.164 -2.351 0.00 0.00 +0.002 C ATOM 21 C LIG 1 6.394 1.698 -1.971 0.00 0.00 +0.025 C ATOM 22 C LIG 1 6.262 0.781 -3.220 0.00 0.00 +0.002 C ATOM 23 C LIG 1 5.530 1.037 -0.877 0.00 0.00 +0.002 C ATOM 24 C LIG 1 7.898 1.724 -1.562 0.00 0.00 +0.118 C ATOM 25 C LIG 1 8.807 2.408 -2.581 0.00 0.00 +0.030 C ATOM 26 C LIG 1 8.327 3.821 -2.920 0.00 0.00 +0.003 C ATOM 27 C LIG 1 6.849 3.891 -3.421 0.00 0.00 +0.001 C ATOM 28 C LIG 1 6.836 3.216 -4.818 0.00 0.00 +0.000 C ATOM 29 C LIG 1 5.144 8.062 -2.910 0.00 0.00 -0.049 C ENDROOT BRANCH 10 30 ATOM 30 C LIG 1 6.582 10.265 -4.590 0.00 0.00 +0.364 C ATOM 31 O LIG 1 6.918 11.257 -5.297 0.00 0.00 -0.246 OA ATOM 32 O LIG 1 7.288 9.333 -4.116 0.00 0.00 -0.246 OA ENDBRANCH 10 30 BRANCH 24 33 ATOM 33 O LIG 1 8.416 0.410 -1.356 0.00 0.00 -0.330 OA BRANCH 33 34 ATOM 34 C LIG 1 9.445 0.408 -0.380 0.00 0.00 +0.281 C ATOM 35 O LIG 1 8.900 0.207 0.926 0.00 0.00 -0.315 OA ATOM 36 C LIG 1 8.153 -1.004 1.026 0.00 0.00 +0.260 C ATOM 37 C LIG 1 9.009 -2.232 0.713 0.00 0.00 +0.250 C ATOM 38 C LIG 1 9.719 -2.063 -0.634 0.00 0.00 +0.256 C ATOM 39 C LIG 1 10.430 -0.713 -0.711 0.00 0.00 +0.268 C BRANCH 36 40 ATOM 40 C LIG 1 7.710 -1.015 2.452 0.00 0.00 +0.348 C ATOM 41 O LIG 1 8.030 -0.169 3.276 0.00 0.00 -0.247 OA BRANCH 40 42 ATOM 42 O LIG 1 6.911 -2.098 2.673 0.00 0.00 -0.443 OA ATOM 43 C LIG 1 6.412 -2.232 4.008 0.00 0.00 +0.256 C ENDBRANCH 40 42 ENDBRANCH 36 40 BRANCH 37 44 ATOM 44 O LIG 1 8.158 -3.375 0.652 0.00 0.00 -0.445 OA BRANCH 44 45 ATOM 45 C LIG 1 8.734 -4.560 1.010 0.00 0.00 +0.318 C ATOM 46 O LIG 1 9.893 -4.721 1.369 0.00 0.00 -0.250 OA ATOM 47 C LIG 1 7.728 -5.665 0.899 0.00 0.00 +0.121 C ENDBRANCH 44 45 ENDBRANCH 37 44 BRANCH 38 48 ATOM 48 O LIG 1 10.655 -3.124 -0.805 0.00 0.00 -0.444 OA BRANCH 48 49 ATOM 49 C LIG 1 10.861 -3.529 -2.094 0.00 0.00 +0.318 C ATOM 50 O LIG 1 10.321 -3.069 -3.091 0.00 0.00 -0.250 OA ATOM 51 C LIG 1 11.864 -4.643 -2.120 0.00 0.00 +0.121 C ENDBRANCH 48 49 ENDBRANCH 38 48 BRANCH 39 52 ATOM 52 O LIG 1 10.922 -0.525 -2.041 0.00 0.00 -0.443 OA BRANCH 52 53 ATOM 53 C LIG 1 12.055 0.226 -2.146 0.00 0.00 +0.318 C ATOM 54 O LIG 1 12.673 0.741 -1.224 0.00 0.00 -0.250 OA ATOM 55 C LIG 1 12.451 0.338 -3.587 0.00 0.00 +0.121 C ENDBRANCH 52 53 ENDBRANCH 39 52 ENDBRANCH 33 34 ENDBRANCH 24 33 TORSDOF 11 ENDMDL MODEL 4072 REMARK Name = DCSD004666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.244 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.248 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.206 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.339 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.183 C ATOM 6 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.225 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.216 OA ATOM 8 H LIG 1 -0.806 1.189 2.712 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 1 9 ATOM 9 O LIG 1 0.771 -1.456 2.050 0.00 0.00 -0.446 OA BRANCH 9 10 ATOM 10 C LIG 1 1.956 -1.493 2.728 0.00 0.00 +0.318 C ATOM 11 O LIG 1 2.842 -0.651 2.680 0.00 0.00 -0.250 OA ATOM 12 C LIG 1 2.025 -2.738 3.560 0.00 0.00 +0.121 C ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 2 13 ATOM 13 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.445 OA BRANCH 13 14 ATOM 14 C LIG 1 3.080 -1.893 -0.424 0.00 0.00 +0.318 C ATOM 15 O LIG 1 2.462 -2.876 -0.807 0.00 0.00 -0.250 OA ATOM 16 C LIG 1 4.570 -1.848 -0.265 0.00 0.00 +0.121 C ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 3 17 ATOM 17 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.108 S BRANCH 17 18 ATOM 18 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.060 C ATOM 19 C LIG 1 0.991 1.619 -5.133 0.00 0.00 +0.013 C ENDBRANCH 17 18 ENDBRANCH 3 17 BRANCH 5 20 ATOM 20 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.214 C BRANCH 20 21 ATOM 21 O LIG 1 -2.751 2.577 -0.906 0.00 0.00 -0.218 OA ATOM 22 H LIG 1 -3.698 2.781 -0.989 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 5 20 TORSDOF 9 ENDMDL MODEL 4073 REMARK Name = DCSD004667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.001 -3.562 -4.659 0.00 0.00 +0.257 C ATOM 2 C LIG 1 -1.485 -5.000 -4.706 0.00 0.00 +0.282 C ATOM 3 C LIG 1 -0.028 -5.052 -5.162 0.00 0.00 +0.335 C ATOM 4 O LIG 1 0.788 -4.202 -4.358 0.00 0.00 -0.314 OA ATOM 5 C LIG 1 0.399 -2.830 -4.440 0.00 0.00 +0.192 C ATOM 6 C LIG 1 -1.027 -2.650 -3.911 0.00 0.00 +0.242 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 -1.458 -1.303 -4.089 0.00 0.00 -0.443 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.367 -0.845 -3.186 0.00 0.00 +0.341 C ATOM 9 O LIG 1 -2.837 -1.479 -2.254 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 C LIG 1 -2.733 0.563 -3.481 0.00 0.00 +0.076 A ATOM 11 C LIG 1 -2.153 1.222 -4.565 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -2.497 2.546 -4.841 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -3.421 3.210 -4.034 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -4.000 2.550 -2.950 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -3.656 1.227 -2.673 0.00 0.00 +0.006 A ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 5 16 ATOM 16 C LIG 1 1.417 -2.025 -3.638 0.00 0.00 +0.178 C BRANCH 16 17 ATOM 17 O LIG 1 1.369 -2.454 -2.289 0.00 0.00 -0.325 OA BRANCH 17 18 ATOM 18 C LIG 1 1.925 -1.483 -1.405 0.00 0.00 +0.281 C ATOM 19 O LIG 1 3.286 -1.235 -1.753 0.00 0.00 -0.324 OA ATOM 20 C LIG 1 3.890 -0.262 -0.908 0.00 0.00 +0.192 C ATOM 21 C LIG 1 3.939 -0.753 0.531 0.00 0.00 +0.242 C ATOM 22 C LIG 1 2.539 -1.121 1.021 0.00 0.00 +0.256 C ATOM 23 C LIG 1 1.829 -2.032 0.019 0.00 0.00 +0.268 C BRANCH 23 24 ATOM 24 O LIG 1 0.451 -2.135 0.375 0.00 0.00 -0.443 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.153 -3.318 0.060 0.00 0.00 +0.318 C ATOM 26 O LIG 1 0.375 -4.277 -0.488 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 -1.588 -3.284 0.490 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 22 28 ATOM 28 O LIG 1 2.636 -1.820 2.263 0.00 0.00 -0.444 OA BRANCH 28 29 ATOM 29 C LIG 1 2.609 -1.040 3.382 0.00 0.00 +0.318 C ATOM 30 O LIG 1 2.510 0.180 3.412 0.00 0.00 -0.250 OA ATOM 31 C LIG 1 2.718 -1.903 4.602 0.00 0.00 +0.121 C ENDBRANCH 28 29 ENDBRANCH 22 28 BRANCH 21 32 ATOM 32 O LIG 1 4.488 0.281 1.340 0.00 0.00 -0.446 OA BRANCH 32 33 ATOM 33 C LIG 1 5.849 0.277 1.466 0.00 0.00 +0.318 C ATOM 34 O LIG 1 6.619 -0.524 0.952 0.00 0.00 -0.250 OA ATOM 35 C LIG 1 6.282 1.415 2.339 0.00 0.00 +0.121 C ENDBRANCH 32 33 ENDBRANCH 21 32 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 5 16 BRANCH 3 36 ATOM 36 O LIG 1 0.020 -4.620 -6.522 0.00 0.00 -0.418 OA BRANCH 36 37 ATOM 37 C LIG 1 1.128 -5.001 -7.233 0.00 0.00 +0.362 C ATOM 38 O LIG 1 2.048 -5.669 -6.776 0.00 0.00 -0.246 OA BRANCH 37 39 ATOM 39 C LIG 1 1.060 -4.482 -8.654 0.00 0.00 +0.288 C ATOM 40 CL LIG 1 0.985 -2.708 -8.607 0.00 0.00 -0.072 Cl ATOM 41 CL LIG 1 -0.384 -5.159 -9.437 0.00 0.00 -0.072 Cl ATOM 42 CL LIG 1 2.512 -4.991 -9.547 0.00 0.00 -0.072 Cl ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 3 36 BRANCH 1 43 ATOM 43 O LIG 1 -2.148 -3.072 -5.993 0.00 0.00 -0.441 OA BRANCH 43 44 ATOM 44 C LIG 1 -3.358 -3.285 -6.571 0.00 0.00 +0.341 C ATOM 45 O LIG 1 -4.314 -3.848 -6.060 0.00 0.00 -0.245 OA BRANCH 44 49 ATOM 46 C LIG 1 -3.423 -1.694 -10.538 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -2.620 -1.103 -9.563 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -2.599 -1.622 -8.268 0.00 0.00 +0.006 A ATOM 49 C LIG 1 -3.381 -2.732 -7.949 0.00 0.00 +0.076 A ATOM 50 C LIG 1 -4.184 -3.324 -8.925 0.00 0.00 +0.006 A ATOM 51 C LIG 1 -4.205 -2.804 -10.219 0.00 0.00 +0.000 A ENDBRANCH 44 49 ENDBRANCH 43 44 ENDBRANCH 1 43 BRANCH 2 52 ATOM 52 O LIG 1 -1.596 -5.559 -3.398 0.00 0.00 -0.439 OA BRANCH 52 53 ATOM 53 C LIG 1 -2.781 -6.158 -3.108 0.00 0.00 +0.341 C ATOM 54 O LIG 1 -3.741 -6.257 -3.856 0.00 0.00 -0.245 OA BRANCH 53 55 ATOM 55 C LIG 1 -2.768 -6.696 -1.724 0.00 0.00 +0.076 A ATOM 56 C LIG 1 -1.570 -7.124 -1.153 0.00 0.00 +0.006 A ATOM 57 C LIG 1 -1.558 -7.629 0.147 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -2.744 -7.706 0.877 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -3.943 -7.277 0.306 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -3.955 -6.772 -0.994 0.00 0.00 +0.006 A ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 2 52 TORSDOF 21 ENDMDL MODEL 4074 REMARK Name = DCSD004668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.877 -1.014 -0.191 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.620 -1.167 -0.522 0.00 0.00 +0.204 C ATOM 3 C LIG 1 1.446 0.097 -0.146 0.00 0.00 +0.299 C ATOM 4 O LIG 1 0.781 0.765 0.938 0.00 0.00 -0.324 OA ATOM 5 C LIG 1 -0.447 1.395 0.541 0.00 0.00 +0.180 C ATOM 6 O LIG 1 2.626 -0.305 0.292 0.00 0.00 -0.187 OA ATOM 7 C LIG 1 -1.341 0.442 -0.278 0.00 0.00 +0.175 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 -1.124 -1.505 1.126 0.00 0.00 -0.346 OA BRANCH 8 9 ATOM 9 C LIG 1 -2.483 -1.877 1.288 0.00 0.00 +0.169 C BRANCH 9 13 ATOM 10 C LIG 1 -3.070 -3.328 5.283 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -3.237 -1.972 5.002 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -3.046 -1.500 3.703 0.00 0.00 -0.002 A ATOM 13 C LIG 1 -2.688 -2.385 2.685 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.521 -3.741 2.967 0.00 0.00 -0.002 A ATOM 15 C LIG 1 -2.712 -4.212 4.266 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 16 ATOM 16 O LIG 1 0.750 -1.393 -1.929 0.00 0.00 -0.344 OA BRANCH 16 17 ATOM 17 C LIG 1 0.482 -2.745 -2.258 0.00 0.00 +0.169 C BRANCH 17 18 ATOM 18 C LIG 1 0.148 -2.837 -3.719 0.00 0.00 +0.007 A ATOM 19 C LIG 1 1.162 -3.050 -4.653 0.00 0.00 -0.002 A ATOM 20 C LIG 1 0.853 -3.135 -6.010 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -0.470 -3.008 -6.434 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.484 -2.796 -5.499 0.00 0.00 -0.000 A ATOM 23 C LIG 1 -1.175 -2.710 -4.142 0.00 0.00 -0.002 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 5 24 ATOM 24 C LIG 1 -1.137 1.851 1.822 0.00 0.00 +0.214 C BRANCH 24 25 ATOM 25 O LIG 1 -0.258 2.710 2.526 0.00 0.00 -0.218 OA ATOM 26 H LIG 1 -0.718 2.988 3.336 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 5 24 BRANCH 7 27 ATOM 27 O LIG 1 -1.298 0.833 -1.653 0.00 0.00 -0.346 OA BRANCH 27 28 ATOM 28 C LIG 1 -2.117 1.968 -1.894 0.00 0.00 +0.169 C BRANCH 28 29 ATOM 29 C LIG 1 -2.034 2.332 -3.348 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -2.933 1.775 -4.258 0.00 0.00 -0.002 A ATOM 31 C LIG 1 -2.856 2.112 -5.609 0.00 0.00 -0.000 A ATOM 32 C LIG 1 -1.881 3.007 -6.050 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -0.983 3.564 -5.140 0.00 0.00 -0.000 A ATOM 34 C LIG 1 -1.059 3.227 -3.789 0.00 0.00 -0.002 A ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 11 ENDMDL MODEL 4075 REMARK Name = DCSD004669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.813 -0.780 -1.866 0.00 0.00 +0.242 C ATOM 2 C LIG 1 -0.223 -1.866 -2.163 0.00 0.00 +0.257 C ATOM 3 C LIG 1 -0.060 -3.077 -1.235 0.00 0.00 +0.282 C ATOM 4 C LIG 1 0.108 -2.667 0.232 0.00 0.00 +0.335 C ATOM 5 O LIG 1 1.138 -1.685 0.378 0.00 0.00 -0.314 OA ATOM 6 C LIG 1 0.907 -0.491 -0.371 0.00 0.00 +0.193 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.100 -1.192 -2.320 0.00 0.00 -0.443 OA BRANCH 7 8 ATOM 8 C LIG 1 2.413 -0.862 -3.603 0.00 0.00 +0.341 C ATOM 9 O LIG 1 1.698 -0.254 -4.384 0.00 0.00 -0.245 OA BRANCH 8 13 ATOM 10 C LIG 1 6.327 -2.258 -4.608 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.809 -2.491 -3.334 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.532 -2.035 -3.006 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.773 -1.347 -3.952 0.00 0.00 +0.076 A ATOM 14 C LIG 1 4.290 -1.114 -5.226 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.567 -1.570 -5.554 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 16 ATOM 16 O LIG 1 -1.521 -1.302 -1.992 0.00 0.00 -0.441 OA BRANCH 16 17 ATOM 17 C LIG 1 -2.496 -1.804 -2.794 0.00 0.00 +0.341 C ATOM 18 O LIG 1 -2.358 -2.681 -3.633 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.793 -1.136 -2.520 0.00 0.00 +0.076 A ATOM 20 C LIG 1 -3.816 0.186 -2.074 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -5.034 0.814 -1.817 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.230 0.120 -2.004 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.207 -1.202 -2.450 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.988 -1.830 -2.708 0.00 0.00 +0.006 A ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 3 25 ATOM 25 O LIG 1 1.095 -3.822 -1.618 0.00 0.00 -0.439 OA BRANCH 25 26 ATOM 26 C LIG 1 0.892 -4.792 -2.549 0.00 0.00 +0.341 C ATOM 27 O LIG 1 -0.173 -5.075 -3.075 0.00 0.00 -0.245 OA BRANCH 26 28 ATOM 28 C LIG 1 2.165 -5.490 -2.859 0.00 0.00 +0.076 A ATOM 29 C LIG 1 3.155 -5.604 -1.882 0.00 0.00 +0.006 A ATOM 30 C LIG 1 4.350 -6.260 -2.173 0.00 0.00 +0.000 A ATOM 31 C LIG 1 4.557 -6.803 -3.441 0.00 0.00 +0.000 A ATOM 32 C LIG 1 3.568 -6.690 -4.418 0.00 0.00 +0.000 A ATOM 33 C LIG 1 2.372 -6.034 -4.127 0.00 0.00 +0.006 A ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 3 25 BRANCH 4 34 ATOM 34 O LIG 1 -1.139 -2.223 0.758 0.00 0.00 -0.418 OA BRANCH 34 35 ATOM 35 C LIG 1 -1.139 -1.869 2.083 0.00 0.00 +0.362 C ATOM 36 O LIG 1 -0.155 -1.915 2.811 0.00 0.00 -0.246 OA BRANCH 35 37 ATOM 37 C LIG 1 -2.518 -1.420 2.519 0.00 0.00 +0.288 C ATOM 38 CL LIG 1 -3.655 -2.763 2.280 0.00 0.00 -0.072 Cl ATOM 39 CL LIG 1 -2.988 -0.007 1.549 0.00 0.00 -0.072 Cl ATOM 40 CL LIG 1 -2.483 -0.971 4.241 0.00 0.00 -0.072 Cl ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 12 ENDMDL MODEL 4076 REMARK Name = DCSD004670 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.333 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.314 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.195 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.242 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.281 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.450 OA BRANCH 7 9 ATOM 8 C LIG 1 -2.056 1.833 3.060 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.142 A ATOM 10 C LIG 1 -0.197 1.236 4.483 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -0.902 1.694 5.596 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -2.184 2.223 5.441 0.00 0.00 +0.139 A ATOM 13 C LIG 1 -2.761 2.292 4.173 0.00 0.00 +0.040 A BRANCH 12 14 ATOM 14 O LIG 1 -2.872 2.670 6.527 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 -2.223 2.569 7.793 0.00 0.00 +0.253 C ENDBRANCH 12 14 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 16 ATOM 16 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.215 C BRANCH 16 17 ATOM 17 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 18 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 16 17 ENDBRANCH 3 16 BRANCH 4 19 ATOM 19 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.446 OA BRANCH 19 20 ATOM 20 C LIG 1 1.601 0.766 -3.193 0.00 0.00 +0.318 C ATOM 21 O LIG 1 1.495 -0.399 -3.552 0.00 0.00 -0.250 OA ATOM 22 C LIG 1 2.377 1.807 -3.940 0.00 0.00 +0.121 C ENDBRANCH 19 20 ENDBRANCH 4 19 BRANCH 5 23 ATOM 23 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.444 OA BRANCH 23 24 ATOM 24 C LIG 1 3.318 -1.315 -0.482 0.00 0.00 +0.318 C ATOM 25 O LIG 1 3.763 -0.788 0.529 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 4.093 -2.267 -1.342 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 5 23 BRANCH 6 27 ATOM 27 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.442 OA BRANCH 27 28 ATOM 28 C LIG 1 1.061 -2.631 2.409 0.00 0.00 +0.318 C ATOM 29 O LIG 1 0.114 -3.365 2.157 0.00 0.00 -0.250 OA ATOM 30 C LIG 1 2.092 -2.921 3.457 0.00 0.00 +0.121 C ENDBRANCH 27 28 ENDBRANCH 6 27 TORSDOF 11 ENDMDL MODEL 4077 REMARK Name = DCSD004671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.231 0.470 -0.326 0.00 0.00 +0.242 C ATOM 2 C LIG 1 -0.521 0.015 0.947 0.00 0.00 +0.255 C ATOM 3 C LIG 1 0.666 -0.895 0.617 0.00 0.00 +0.270 C ATOM 4 C LIG 1 1.584 -0.247 -0.428 0.00 0.00 +0.348 C ATOM 5 O LIG 1 0.825 0.126 -1.591 0.00 0.00 -0.323 OA ATOM 6 C LIG 1 -0.221 1.051 -1.310 0.00 0.00 +0.192 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.372 0.814 0.218 0.00 0.00 +0.122 NA ATOM 8 N LIG 1 3.196 1.385 -0.513 0.00 0.00 -0.011 NA ATOM 9 N LIG 1 4.024 1.962 -1.237 0.00 0.00 -0.328 NA ATOM 10 H LIG 1 4.014 1.587 -2.192 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 1 11 ATOM 11 O LIG 1 -2.194 1.464 0.007 0.00 0.00 -0.446 OA BRANCH 11 12 ATOM 12 C LIG 1 -3.301 1.509 -0.793 0.00 0.00 +0.318 C ATOM 13 O LIG 1 -3.529 0.782 -1.751 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 -4.222 2.595 -0.326 0.00 0.00 +0.121 C ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 2 15 ATOM 15 O LIG 1 -1.449 -0.673 1.783 0.00 0.00 -0.444 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.237 -0.552 3.127 0.00 0.00 +0.318 C ATOM 17 O LIG 1 -0.338 0.082 3.662 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 -2.282 -1.322 3.876 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 3 19 ATOM 19 O LIG 1 0.169 -2.126 0.083 0.00 0.00 -0.443 OA BRANCH 19 20 ATOM 20 C LIG 1 0.926 -3.228 0.350 0.00 0.00 +0.318 C ATOM 21 O LIG 1 1.968 -3.256 0.991 0.00 0.00 -0.250 OA ATOM 22 C LIG 1 0.288 -4.436 -0.267 0.00 0.00 +0.121 C ENDBRANCH 19 20 ENDBRANCH 3 19 TORSDOF 7 ENDMDL MODEL 4078 REMARK Name = DCSD004672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.167 -0.162 0.552 0.00 0.00 +0.238 C ATOM 2 C LIG 1 -0.309 -1.328 0.054 0.00 0.00 +0.205 C ATOM 3 C LIG 1 1.131 -0.880 -0.194 0.00 0.00 +0.269 C ATOM 4 C LIG 1 1.140 0.340 -1.115 0.00 0.00 +0.335 C ATOM 5 O LIG 1 0.384 1.400 -0.525 0.00 0.00 -0.305 OA ATOM 6 C LIG 1 -0.990 1.059 -0.350 0.00 0.00 +0.259 C ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 -1.566 2.281 0.289 0.00 0.00 +0.348 C ATOM 8 O LIG 1 -0.907 3.261 0.611 0.00 0.00 -0.247 OA BRANCH 7 9 ATOM 9 O LIG 1 -2.910 2.121 0.448 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 -3.593 3.224 1.054 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 1 11 ATOM 11 O LIG 1 -0.758 0.187 1.874 0.00 0.00 -0.443 OA BRANCH 11 12 ATOM 12 C LIG 1 -1.387 -0.473 2.883 0.00 0.00 +0.341 C ATOM 13 O LIG 1 -2.255 -1.323 2.757 0.00 0.00 -0.245 OA BRANCH 12 17 ATOM 14 C LIG 1 0.086 0.831 6.678 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.075 1.710 5.595 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.406 1.285 4.356 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -0.875 -0.020 4.201 0.00 0.00 +0.076 A ATOM 18 C LIG 1 -0.864 -0.899 5.284 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -0.383 -0.473 6.523 0.00 0.00 +0.000 A ENDBRANCH 12 17 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 2 20 ATOM 20 O LIG 1 -0.877 -1.849 -1.145 0.00 0.00 -0.344 OA BRANCH 20 21 ATOM 21 C LIG 1 -1.971 -2.711 -0.868 0.00 0.00 +0.169 C BRANCH 21 22 ATOM 22 C LIG 1 -2.527 -3.227 -2.162 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -2.031 -4.408 -2.713 0.00 0.00 -0.002 A ATOM 24 C LIG 1 -2.548 -4.889 -3.916 0.00 0.00 -0.000 A ATOM 25 C LIG 1 -3.561 -4.187 -4.569 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.058 -3.006 -4.019 0.00 0.00 -0.000 A ATOM 27 C LIG 1 -3.541 -2.525 -2.816 0.00 0.00 -0.002 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 2 20 BRANCH 3 28 ATOM 28 O LIG 1 1.727 -0.526 1.057 0.00 0.00 -0.440 OA BRANCH 28 29 ATOM 29 C LIG 1 2.352 -1.534 1.718 0.00 0.00 +0.341 C ATOM 30 O LIG 1 2.447 -2.693 1.346 0.00 0.00 -0.245 OA BRANCH 29 31 ATOM 31 C LIG 1 2.924 -1.039 2.996 0.00 0.00 +0.076 A ATOM 32 C LIG 1 3.347 0.286 3.103 0.00 0.00 +0.006 A ATOM 33 C LIG 1 3.885 0.751 4.304 0.00 0.00 +0.000 A ATOM 34 C LIG 1 3.999 -0.109 5.396 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.577 -1.434 5.288 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.039 -1.899 4.088 0.00 0.00 +0.006 A ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 3 28 BRANCH 4 37 ATOM 37 O LIG 1 0.584 -0.034 -2.372 0.00 0.00 -0.418 OA BRANCH 37 38 ATOM 38 C LIG 1 0.899 0.775 -3.434 0.00 0.00 +0.362 C ATOM 39 O LIG 1 1.610 1.770 -3.357 0.00 0.00 -0.246 OA BRANCH 38 40 ATOM 40 C LIG 1 0.248 0.274 -4.707 0.00 0.00 +0.288 C ATOM 41 CL LIG 1 -1.514 0.278 -4.482 0.00 0.00 -0.072 Cl ATOM 42 CL LIG 1 0.844 -1.366 -5.040 0.00 0.00 -0.072 Cl ATOM 43 CL LIG 1 0.676 1.347 -6.060 0.00 0.00 -0.072 Cl ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 14 ENDMDL MODEL 4079 REMARK Name = DCSD004673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.000 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 +0.000 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.000 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.000 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.000 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.045 1.318 -2.074 0.00 0.00 +0.000 OA ATOM 8 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 1 9 ATOM 9 O LIG 1 -0.083 0.854 2.124 0.00 0.00 +0.000 OA BRANCH 9 11 ATOM 10 C LIG 1 -2.056 1.833 3.060 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.197 1.236 4.483 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.902 1.694 5.596 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -2.184 2.223 5.441 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.761 2.292 4.173 0.00 0.00 +0.000 A BRANCH 14 16 ATOM 16 O LIG 1 -2.872 2.670 6.527 0.00 0.00 +0.000 OA ATOM 17 C LIG 1 -4.177 3.197 6.296 0.00 0.00 +0.000 C ENDBRANCH 14 16 ENDBRANCH 9 11 ENDBRANCH 1 9 BRANCH 3 18 ATOM 18 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 +0.000 OA BRANCH 19 20 ATOM 20 SI LIG 1 -4.109 3.249 -1.492 0.00 0.00 +0.000 Si ATOM 21 C LIG 1 -3.488 4.566 -2.683 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.106 1.994 -2.482 0.00 0.00 +0.000 C BRANCH 20 23 ATOM 23 C LIG 1 -5.267 4.062 -0.252 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -6.423 4.773 -0.990 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -4.499 5.105 0.590 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -5.862 2.999 0.697 0.00 0.00 +0.000 C ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 5 27 ATOM 27 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 +0.000 OA BRANCH 27 28 ATOM 28 C LIG 1 3.318 -1.315 -0.482 0.00 0.00 +0.000 C ATOM 29 O LIG 1 3.763 -0.788 0.529 0.00 0.00 +0.000 OA ATOM 30 C LIG 1 4.093 -2.267 -1.342 0.00 0.00 +0.000 C ENDBRANCH 27 28 ENDBRANCH 5 27 BRANCH 6 31 ATOM 31 O LIG 1 1.347 -1.444 1.798 0.00 0.00 +0.000 OA BRANCH 31 32 ATOM 32 C LIG 1 1.061 -2.631 2.409 0.00 0.00 +0.000 C ATOM 33 O LIG 1 0.114 -3.365 2.157 0.00 0.00 +0.000 OA ATOM 34 C LIG 1 2.092 -2.921 3.457 0.00 0.00 +0.000 C ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 12 ENDMDL MODEL 4080 REMARK Name = DCSD004676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.140 0.340 -1.115 0.00 0.00 +0.322 C ATOM 2 O LIG 1 0.384 1.400 -0.525 0.00 0.00 -0.307 OA ATOM 3 C LIG 1 -0.990 1.059 -0.350 0.00 0.00 +0.249 C ATOM 4 C LIG 1 -1.167 -0.162 0.552 0.00 0.00 +0.223 C ATOM 5 C LIG 1 -0.309 -1.328 0.054 0.00 0.00 +0.222 C ATOM 6 C LIG 1 1.131 -0.880 -0.194 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -2.540 -0.548 0.530 0.00 0.00 -0.217 OA ATOM 8 H LIG 1 -2.751 -0.758 -0.393 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 -0.340 -2.378 1.017 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 0.018 -2.009 1.839 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 3 11 ATOM 11 C LIG 1 -1.566 2.281 0.289 0.00 0.00 +0.347 C ATOM 12 O LIG 1 -0.907 3.261 0.611 0.00 0.00 -0.247 OA BRANCH 11 13 ATOM 13 O LIG 1 -2.910 2.121 0.448 0.00 0.00 -0.443 OA ATOM 14 C LIG 1 -3.593 3.224 1.054 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 3 11 BRANCH 6 15 ATOM 15 O LIG 1 1.845 -1.947 -0.827 0.00 0.00 -0.213 OA ATOM 16 H LIG 1 2.747 -1.624 -0.965 0.00 0.00 +0.000 HD ENDBRANCH 6 15 BRANCH 1 17 ATOM 17 O LIG 1 0.584 -0.034 -2.372 0.00 0.00 -0.451 OA BRANCH 17 19 ATOM 18 C LIG 1 0.910 2.015 -3.567 0.00 0.00 +0.040 A ATOM 19 C LIG 1 1.052 0.630 -3.474 0.00 0.00 +0.142 A ATOM 20 C LIG 1 1.673 -0.078 -4.503 0.00 0.00 +0.040 A ATOM 21 C LIG 1 2.151 0.599 -5.625 0.00 0.00 +0.040 A ATOM 22 C LIG 1 2.009 1.983 -5.718 0.00 0.00 +0.139 A ATOM 23 C LIG 1 1.388 2.691 -4.689 0.00 0.00 +0.040 A BRANCH 22 24 ATOM 24 O LIG 1 2.476 2.643 -6.813 0.00 0.00 -0.471 OA ATOM 25 C LIG 1 2.297 4.059 -6.843 0.00 0.00 +0.253 C ENDBRANCH 22 24 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 4081 REMARK Name = DCSD004677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.256 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.268 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.281 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.323 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.205 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.243 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.443 OA BRANCH 7 8 ATOM 8 C LIG 1 1.601 0.773 -3.189 0.00 0.00 +0.341 C ATOM 9 O LIG 1 1.497 -0.389 -3.551 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 C LIG 1 2.376 1.794 -3.940 0.00 0.00 +0.076 A ATOM 11 C LIG 1 2.982 2.849 -3.258 0.00 0.00 +0.006 A ATOM 12 C LIG 1 3.710 3.807 -3.963 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.832 3.711 -5.349 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.226 2.655 -6.030 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.498 1.697 -5.326 0.00 0.00 +0.006 A ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 5 16 ATOM 16 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 16 17 ATOM 17 O LIG 1 -1.194 2.698 -2.351 0.00 0.00 -0.443 OA BRANCH 17 18 ATOM 18 C LIG 1 -1.732 2.836 -3.597 0.00 0.00 +0.341 C ATOM 19 O LIG 1 -2.722 2.255 -4.015 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 C LIG 1 -0.950 3.800 -4.411 0.00 0.00 +0.076 A ATOM 21 C LIG 1 -0.279 4.853 -3.790 0.00 0.00 +0.006 A ATOM 22 C LIG 1 0.456 5.760 -4.554 0.00 0.00 +0.000 A ATOM 23 C LIG 1 0.519 5.613 -5.940 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -0.152 4.560 -6.561 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -0.887 3.654 -5.797 0.00 0.00 +0.006 A ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 5 16 BRANCH 1 26 ATOM 26 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.441 OA BRANCH 26 27 ATOM 27 C LIG 1 3.247 0.384 0.751 0.00 0.00 +0.341 C ATOM 28 O LIG 1 3.757 -0.712 0.579 0.00 0.00 -0.245 OA BRANCH 27 32 ATOM 29 C LIG 1 5.259 3.631 2.670 0.00 0.00 +0.000 A ATOM 30 C LIG 1 4.299 3.886 1.691 0.00 0.00 +0.000 A ATOM 31 C LIG 1 3.643 2.827 1.064 0.00 0.00 +0.006 A ATOM 32 C LIG 1 3.946 1.512 1.418 0.00 0.00 +0.076 A ATOM 33 C LIG 1 4.906 1.257 2.397 0.00 0.00 +0.006 A ATOM 34 C LIG 1 5.562 2.316 3.024 0.00 0.00 +0.000 A ENDBRANCH 27 32 ENDBRANCH 26 27 ENDBRANCH 1 26 BRANCH 3 35 ATOM 35 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.323 OA BRANCH 35 36 ATOM 36 C LIG 1 -0.891 1.233 3.227 0.00 0.00 +0.203 C ATOM 37 C LIG 1 -0.530 0.397 4.458 0.00 0.00 +0.237 C ATOM 38 C LIG 1 -1.261 0.935 5.697 0.00 0.00 +0.205 C ATOM 39 O LIG 1 -1.025 2.333 5.871 0.00 0.00 -0.336 OA ATOM 40 C LIG 1 -1.474 3.123 4.763 0.00 0.00 +0.202 C ATOM 41 C LIG 1 -0.708 2.727 3.498 0.00 0.00 +0.230 C BRANCH 41 42 ATOM 42 O LIG 1 -1.206 3.458 2.375 0.00 0.00 -0.447 OA BRANCH 42 43 ATOM 43 C LIG 1 -0.288 4.226 1.720 0.00 0.00 +0.318 C ATOM 44 O LIG 1 0.897 4.341 2.004 0.00 0.00 -0.250 OA ATOM 45 C LIG 1 -0.948 4.929 0.573 0.00 0.00 +0.121 C ENDBRANCH 42 43 ENDBRANCH 41 42 BRANCH 40 46 ATOM 46 C LIG 1 -1.283 4.586 5.142 0.00 0.00 +0.242 C BRANCH 46 47 ATOM 47 O LIG 1 0.094 4.815 5.381 0.00 0.00 -0.446 OA BRANCH 47 48 ATOM 48 C LIG 1 0.438 6.093 5.735 0.00 0.00 +0.318 C ATOM 49 O LIG 1 -0.334 7.035 5.859 0.00 0.00 -0.250 OA ATOM 50 C LIG 1 1.917 6.186 5.956 0.00 0.00 +0.121 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 40 46 BRANCH 38 51 ATOM 51 S LIG 1 -0.711 0.027 7.187 0.00 0.00 -0.109 S BRANCH 51 52 ATOM 52 C LIG 1 -1.735 0.890 8.397 0.00 0.00 +0.050 C ATOM 53 C LIG 1 -1.135 0.727 9.788 0.00 0.00 +0.012 C ATOM 54 C LIG 1 -3.161 0.354 8.340 0.00 0.00 +0.012 C ENDBRANCH 51 52 ENDBRANCH 38 51 BRANCH 37 55 ATOM 55 O LIG 1 -0.925 -0.949 4.198 0.00 0.00 -0.446 OA BRANCH 55 56 ATOM 56 C LIG 1 0.085 -1.867 4.176 0.00 0.00 +0.318 C ATOM 57 O LIG 1 1.274 -1.639 4.357 0.00 0.00 -0.250 OA ATOM 58 C LIG 1 -0.475 -3.228 3.893 0.00 0.00 +0.121 C ENDBRANCH 55 56 ENDBRANCH 37 55 ENDBRANCH 35 36 ENDBRANCH 3 35 BRANCH 2 59 ATOM 59 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.440 OA BRANCH 59 60 ATOM 60 C LIG 1 0.678 -3.302 0.119 0.00 0.00 +0.341 C ATOM 61 O LIG 1 1.803 -3.389 0.586 0.00 0.00 -0.245 OA BRANCH 60 62 ATOM 62 C LIG 1 -0.011 -4.426 -0.563 0.00 0.00 +0.076 A ATOM 63 C LIG 1 -0.936 -4.167 -1.574 0.00 0.00 +0.006 A ATOM 64 C LIG 1 -1.583 -5.223 -2.215 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -1.305 -6.539 -1.845 0.00 0.00 +0.000 A ATOM 66 C LIG 1 -0.380 -6.798 -0.834 0.00 0.00 +0.000 A ATOM 67 C LIG 1 0.267 -5.742 -0.193 0.00 0.00 +0.006 A ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 2 59 TORSDOF 24 ENDMDL MODEL 4082 REMARK Name = DCSD004678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.178 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.215 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.321 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.315 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.192 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.176 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.346 OA BRANCH 7 8 ATOM 8 C LIG 1 3.172 0.205 0.948 0.00 0.00 +0.169 C BRANCH 8 12 ATOM 9 C LIG 1 5.388 3.336 2.869 0.00 0.00 +0.000 A ATOM 10 C LIG 1 4.431 2.617 3.586 0.00 0.00 -0.000 A ATOM 11 C LIG 1 3.711 1.599 2.961 0.00 0.00 -0.002 A ATOM 12 C LIG 1 3.947 1.300 1.619 0.00 0.00 +0.007 A ATOM 13 C LIG 1 4.904 2.019 0.903 0.00 0.00 -0.002 A ATOM 14 C LIG 1 5.624 3.037 1.528 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 15 ATOM 15 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.343 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.450 -3.196 1.091 0.00 0.00 +0.169 C BRANCH 16 17 ATOM 17 C LIG 1 -1.027 -4.382 0.375 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -0.188 -5.406 -0.066 0.00 0.00 -0.002 A ATOM 19 C LIG 1 -0.724 -6.508 -0.733 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -2.098 -6.586 -0.958 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -2.936 -5.562 -0.517 0.00 0.00 -0.000 A ATOM 22 C LIG 1 -2.401 -4.460 0.149 0.00 0.00 -0.002 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 3 23 ATOM 23 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.422 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.876 1.432 3.074 0.00 0.00 +0.319 C ATOM 25 O LIG 1 -2.031 1.125 3.336 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 -0.118 2.522 3.769 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 3 23 BRANCH 5 27 ATOM 27 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.240 C BRANCH 27 28 ATOM 28 O LIG 1 -2.449 0.746 -2.214 0.00 0.00 -0.446 OA BRANCH 28 29 ATOM 29 C LIG 1 -3.405 1.114 -3.124 0.00 0.00 +0.318 C ATOM 30 O LIG 1 -3.779 2.257 -3.348 0.00 0.00 -0.250 OA ATOM 31 C LIG 1 -3.943 -0.098 -3.824 0.00 0.00 +0.121 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 5 27 BRANCH 6 32 ATOM 32 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.346 OA BRANCH 32 33 ATOM 33 C LIG 1 1.718 0.620 -3.110 0.00 0.00 +0.169 C BRANCH 33 34 ATOM 34 C LIG 1 2.511 1.598 -3.926 0.00 0.00 +0.007 A ATOM 35 C LIG 1 3.830 1.889 -3.576 0.00 0.00 -0.002 A ATOM 36 C LIG 1 4.568 2.798 -4.334 0.00 0.00 -0.000 A ATOM 37 C LIG 1 3.987 3.417 -5.441 0.00 0.00 +0.000 A ATOM 38 C LIG 1 2.668 3.127 -5.790 0.00 0.00 -0.000 A ATOM 39 C LIG 1 1.931 2.217 -5.032 0.00 0.00 -0.002 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 14 ENDMDL MODEL 4083 REMARK Name = DCSD004679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.585 -0.837 1.068 0.00 0.00 -0.035 C ATOM 2 C LIG 1 0.800 -0.308 1.024 0.00 0.00 +0.025 C ATOM 3 C LIG 1 1.057 0.915 0.102 0.00 0.00 +0.005 C ATOM 4 C LIG 1 0.266 0.758 -1.261 0.00 0.00 +0.004 C ATOM 5 C LIG 1 0.303 2.057 -2.120 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -1.316 0.403 -0.995 0.00 0.00 +0.015 C ATOM 7 C LIG 1 -1.897 -0.270 -2.277 0.00 0.00 +0.004 C ATOM 8 C LIG 1 -2.155 1.688 -0.679 0.00 0.00 +0.004 C ATOM 9 C LIG 1 -3.637 1.439 -0.334 0.00 0.00 +0.011 C ATOM 10 C LIG 1 -3.853 0.380 0.766 0.00 0.00 +0.097 C ATOM 11 C LIG 1 -3.025 -0.899 0.474 0.00 0.00 +0.028 C ATOM 12 C LIG 1 -3.293 -1.984 1.545 0.00 0.00 +0.005 C ATOM 13 C LIG 1 -4.792 -2.354 1.681 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -4.967 -3.273 2.906 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -5.282 -3.130 0.442 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -5.638 -1.079 1.887 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -5.353 0.026 0.864 0.00 0.00 +0.011 C ATOM 18 C LIG 1 0.995 -0.353 -2.078 0.00 0.00 +0.000 C ATOM 19 C LIG 1 2.508 -0.137 -2.266 0.00 0.00 +0.000 C ATOM 20 C LIG 1 3.267 0.036 -0.938 0.00 0.00 +0.003 C ATOM 21 C LIG 1 4.839 0.054 -1.064 0.00 0.00 +0.037 C ATOM 22 C LIG 1 5.316 -1.258 -1.751 0.00 0.00 +0.004 C ATOM 23 C LIG 1 5.394 1.204 -1.930 0.00 0.00 +0.004 C ATOM 24 C LIG 1 5.450 0.085 0.369 0.00 0.00 +0.169 C ATOM 25 C LIG 1 4.880 1.183 1.265 0.00 0.00 +0.044 C ATOM 26 C LIG 1 3.353 1.123 1.343 0.00 0.00 +0.004 C ATOM 27 C LIG 1 2.640 1.170 -0.046 0.00 0.00 +0.001 C ATOM 28 C LIG 1 2.867 2.603 -0.598 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -1.563 -0.513 0.213 0.00 0.00 -0.049 C ENDROOT BRANCH 10 30 ATOM 30 C LIG 1 -3.490 1.094 2.071 0.00 0.00 +0.364 C ATOM 31 O LIG 1 -4.454 1.683 2.637 0.00 0.00 -0.246 OA ATOM 32 O LIG 1 -2.279 1.006 2.415 0.00 0.00 -0.246 OA ENDBRANCH 10 30 BRANCH 24 33 ATOM 33 O LIG 1 6.866 0.263 0.340 0.00 0.00 -0.452 OA BRANCH 33 34 ATOM 34 C LIG 1 7.555 -0.313 1.368 0.00 0.00 +0.317 C ATOM 35 O LIG 1 7.073 -0.956 2.292 0.00 0.00 -0.250 OA ATOM 36 C LIG 1 9.020 -0.045 1.206 0.00 0.00 +0.121 C ENDBRANCH 33 34 ENDBRANCH 24 33 TORSDOF 3 ENDMDL MODEL 4084 REMARK Name = DCSD004680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.178 C ATOM 2 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.177 C ATOM 3 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.326 OA ATOM 4 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.270 C ATOM 5 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.240 C ATOM 6 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.217 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.326 OA ATOM 8 C LIG 1 -0.988 1.395 3.074 0.00 0.00 +0.177 C ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.215 OA ATOM 10 H LIG 1 0.633 -2.707 -0.207 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.217 OA ATOM 12 H LIG 1 2.579 0.289 0.995 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.346 OA BRANCH 13 14 ATOM 14 C LIG 1 1.718 0.620 -3.110 0.00 0.00 +0.169 C BRANCH 14 18 ATOM 15 C LIG 1 3.987 3.417 -5.441 0.00 0.00 +0.000 A ATOM 16 C LIG 1 4.568 2.798 -4.334 0.00 0.00 -0.000 A ATOM 17 C LIG 1 3.830 1.889 -3.576 0.00 0.00 -0.002 A ATOM 18 C LIG 1 2.511 1.598 -3.926 0.00 0.00 +0.007 A ATOM 19 C LIG 1 1.931 2.217 -5.032 0.00 0.00 -0.002 A ATOM 20 C LIG 1 2.668 3.127 -5.790 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 2 21 ATOM 21 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.175 C BRANCH 21 22 ATOM 22 O LIG 1 -1.327 2.998 -2.020 0.00 0.00 -0.346 OA BRANCH 22 23 ATOM 23 C LIG 1 -2.238 3.613 -2.924 0.00 0.00 +0.169 C BRANCH 23 24 ATOM 24 C LIG 1 -1.622 4.872 -3.459 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -0.852 4.831 -4.621 0.00 0.00 -0.002 A ATOM 26 C LIG 1 -0.279 6.001 -5.120 0.00 0.00 -0.000 A ATOM 27 C LIG 1 -0.476 7.212 -4.455 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -1.246 7.253 -3.293 0.00 0.00 -0.000 A ATOM 29 C LIG 1 -1.819 6.082 -2.795 0.00 0.00 -0.002 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 10 ENDMDL MODEL 4085 REMARK Name = DCSD004681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.000 C ATOM 3 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 +0.000 OA ATOM 4 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.000 C ATOM 5 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.000 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -1.337 0.414 2.478 0.00 0.00 +0.000 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.623 0.116 2.800 0.00 0.00 +0.000 C ATOM 9 O LIG 1 -3.435 -0.448 2.084 0.00 0.00 +0.000 OA BRANCH 8 13 ATOM 10 C LIG 1 -3.514 1.438 6.766 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.215 1.053 6.435 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.924 0.622 5.141 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -2.933 0.575 4.178 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -4.232 0.960 4.509 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -4.523 1.392 5.803 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 16 ATOM 16 S LIG 1 1.275 0.153 -2.840 0.00 0.00 +0.000 S BRANCH 16 17 ATOM 17 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.000 C ATOM 18 C LIG 1 0.509 1.402 -5.141 0.00 0.00 +0.000 C ATOM 19 C LIG 1 1.656 2.798 -3.387 0.00 0.00 +0.000 C ENDBRANCH 16 17 ENDBRANCH 4 16 BRANCH 5 20 ATOM 20 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 +0.000 OA BRANCH 20 21 ATOM 21 C LIG 1 3.185 0.434 0.349 0.00 0.00 +0.000 C ATOM 22 O LIG 1 2.660 1.496 0.646 0.00 0.00 +0.000 OA BRANCH 21 23 ATOM 23 C LIG 1 4.650 0.204 0.415 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.178 -1.037 0.059 0.00 0.00 +0.000 A ATOM 25 C LIG 1 6.554 -1.254 0.121 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.404 -0.229 0.538 0.00 0.00 +0.000 A ATOM 27 C LIG 1 6.876 1.013 0.894 0.00 0.00 +0.000 A ATOM 28 C LIG 1 5.499 1.229 0.832 0.00 0.00 +0.000 A ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 5 20 BRANCH 2 29 ATOM 29 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.000 C BRANCH 29 30 ATOM 30 O LIG 1 -2.751 2.577 -0.906 0.00 0.00 +0.000 OA ATOM 31 H LIG 1 -3.698 2.781 -0.989 0.00 0.00 +0.000 HD ENDBRANCH 29 30 ENDBRANCH 2 29 BRANCH 6 32 ATOM 32 O LIG 1 0.771 -1.456 2.050 0.00 0.00 +0.000 OA BRANCH 32 33 ATOM 33 SI LIG 1 0.476 -2.988 1.440 0.00 0.00 +0.000 Si ATOM 34 C LIG 1 -1.051 -3.004 0.342 0.00 0.00 +0.000 C ATOM 35 C LIG 1 1.945 -3.548 0.401 0.00 0.00 +0.000 C BRANCH 33 36 ATOM 36 C LIG 1 0.233 -4.239 2.823 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -0.045 -5.639 2.232 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -0.964 -3.827 3.709 0.00 0.00 +0.000 C ATOM 39 C LIG 1 1.500 -4.314 3.703 0.00 0.00 +0.000 C ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 13 ENDMDL MODEL 4086 REMARK Name = DCSD004682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.418 -2.419 -0.125 0.00 0.00 +0.149 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 6.613 -6.568 1.088 0.00 0.00 +0.000 A ATOM 3 C LIG 1 5.604 -5.743 1.584 0.00 0.00 -0.000 A ATOM 4 C LIG 1 5.541 -4.405 1.193 0.00 0.00 -0.001 A ATOM 5 C LIG 1 6.487 -3.893 0.305 0.00 0.00 +0.010 A ATOM 6 C LIG 1 7.497 -4.719 -0.191 0.00 0.00 -0.001 A ATOM 7 C LIG 1 7.559 -6.056 0.201 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 7.743 -1.845 0.387 0.00 0.00 +0.010 A ATOM 9 C LIG 1 7.818 -1.302 1.670 0.00 0.00 -0.001 A ATOM 10 C LIG 1 9.024 -0.779 2.137 0.00 0.00 -0.000 A ATOM 11 C LIG 1 10.155 -0.799 1.321 0.00 0.00 +0.000 A ATOM 12 C LIG 1 10.081 -1.342 0.039 0.00 0.00 -0.000 A ATOM 13 C LIG 1 8.875 -1.865 -0.428 0.00 0.00 -0.001 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 6.247 -2.103 -1.617 0.00 0.00 +0.010 A ATOM 15 C LIG 1 6.779 -0.926 -2.145 0.00 0.00 -0.001 A ATOM 16 C LIG 1 6.623 -0.638 -3.501 0.00 0.00 -0.000 A ATOM 17 C LIG 1 5.936 -1.526 -4.329 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.405 -2.702 -3.801 0.00 0.00 -0.000 A ATOM 19 C LIG 1 5.560 -2.991 -2.445 0.00 0.00 -0.001 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 O LIG 1 5.289 -1.822 0.497 0.00 0.00 -0.342 OA BRANCH 20 21 ATOM 21 C LIG 1 5.162 -0.451 0.141 0.00 0.00 +0.170 C BRANCH 21 22 ATOM 22 C LIG 1 4.309 0.245 1.147 0.00 0.00 +0.007 A ATOM 23 C LIG 1 4.892 1.089 2.092 0.00 0.00 +0.001 A ATOM 24 C LIG 1 4.093 1.740 3.032 0.00 0.00 +0.042 A ATOM 25 C LIG 1 2.712 1.548 3.027 0.00 0.00 +0.196 A ATOM 26 C LIG 1 2.129 0.704 2.081 0.00 0.00 +0.042 A ATOM 27 C LIG 1 2.927 0.053 1.141 0.00 0.00 +0.001 A BRANCH 25 28 ATOM 28 O LIG 1 1.932 2.185 3.943 0.00 0.00 -0.287 OA ATOM 29 H LIG 1 2.480 2.732 4.528 0.00 0.00 +0.000 HD ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 7 ENDMDL MODEL 4087 REMARK Name = DCSD004683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.596 2.356 -5.732 0.00 0.00 +0.205 C ATOM 2 C LIG 1 5.172 1.652 -4.443 0.00 0.00 +0.256 C ATOM 3 C LIG 1 4.037 2.404 -3.748 0.00 0.00 +0.280 C ATOM 4 O LIG 1 2.946 2.617 -4.641 0.00 0.00 -0.323 OA ATOM 5 C LIG 1 3.310 3.412 -5.771 0.00 0.00 +0.204 C ATOM 6 C LIG 1 4.384 2.699 -6.599 0.00 0.00 +0.231 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 6.275 3.569 -5.402 0.00 0.00 -0.323 OA BRANCH 7 10 ATOM 8 C LIG 1 8.494 5.862 -7.359 0.00 0.00 +0.256 C ATOM 9 C LIG 1 7.362 5.422 -6.432 0.00 0.00 +0.268 C ATOM 10 C LIG 1 7.245 3.898 -6.384 0.00 0.00 +0.281 C ATOM 11 O LIG 1 8.496 3.303 -6.044 0.00 0.00 -0.323 OA ATOM 12 C LIG 1 9.517 3.589 -7.002 0.00 0.00 +0.205 C ATOM 13 C LIG 1 9.783 5.096 -7.059 0.00 0.00 +0.243 C BRANCH 13 14 ATOM 14 O LIG 1 10.294 5.561 -5.812 0.00 0.00 -0.443 OA BRANCH 14 15 ATOM 15 C LIG 1 11.112 6.645 -5.872 0.00 0.00 +0.341 C ATOM 16 O LIG 1 11.441 7.245 -6.884 0.00 0.00 -0.245 OA BRANCH 15 17 ATOM 17 C LIG 1 11.575 7.026 -4.513 0.00 0.00 +0.076 A ATOM 18 C LIG 1 11.158 6.293 -3.403 0.00 0.00 +0.006 A ATOM 19 C LIG 1 11.593 6.650 -2.127 0.00 0.00 +0.000 A ATOM 20 C LIG 1 12.446 7.741 -1.961 0.00 0.00 +0.000 A ATOM 21 C LIG 1 12.864 8.475 -3.072 0.00 0.00 +0.000 A ATOM 22 C LIG 1 12.429 8.117 -4.348 0.00 0.00 +0.006 A ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 BRANCH 9 23 ATOM 23 O LIG 1 6.141 5.978 -6.918 0.00 0.00 -0.440 OA BRANCH 23 24 ATOM 24 C LIG 1 5.829 7.217 -6.456 0.00 0.00 +0.341 C ATOM 25 O LIG 1 6.490 7.883 -5.674 0.00 0.00 -0.245 OA BRANCH 24 26 ATOM 26 C LIG 1 4.541 7.680 -7.033 0.00 0.00 +0.076 A ATOM 27 C LIG 1 4.151 7.250 -8.301 0.00 0.00 +0.006 A ATOM 28 C LIG 1 2.941 7.685 -8.843 0.00 0.00 +0.000 A ATOM 29 C LIG 1 2.123 8.550 -8.117 0.00 0.00 +0.000 A ATOM 30 C LIG 1 2.513 8.980 -6.849 0.00 0.00 +0.000 A ATOM 31 C LIG 1 3.722 8.545 -6.307 0.00 0.00 +0.006 A ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 9 23 BRANCH 12 32 ATOM 32 C LIG 1 10.756 2.801 -6.586 0.00 0.00 +0.242 C BRANCH 32 33 ATOM 33 O LIG 1 10.587 1.453 -6.983 0.00 0.00 -0.446 OA BRANCH 33 34 ATOM 34 C LIG 1 11.619 0.603 -6.681 0.00 0.00 +0.318 C ATOM 35 O LIG 1 12.655 0.910 -6.108 0.00 0.00 -0.250 OA ATOM 36 C LIG 1 11.302 -0.782 -7.157 0.00 0.00 +0.121 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 12 32 BRANCH 8 37 ATOM 37 O LIG 1 8.118 5.605 -8.713 0.00 0.00 -0.441 OA BRANCH 37 38 ATOM 38 C LIG 1 8.640 6.449 -9.642 0.00 0.00 +0.341 C ATOM 39 O LIG 1 9.387 7.390 -9.423 0.00 0.00 -0.245 OA BRANCH 38 43 ATOM 40 C LIG 1 7.300 5.380 -13.558 0.00 0.00 +0.000 A ATOM 41 C LIG 1 6.883 4.639 -12.451 0.00 0.00 +0.000 A ATOM 42 C LIG 1 7.320 4.988 -11.174 0.00 0.00 +0.006 A ATOM 43 C LIG 1 8.174 6.078 -11.002 0.00 0.00 +0.076 A ATOM 44 C LIG 1 8.591 6.818 -12.108 0.00 0.00 +0.006 A ATOM 45 C LIG 1 8.154 6.469 -13.386 0.00 0.00 +0.000 A ENDBRANCH 38 43 ENDBRANCH 37 38 ENDBRANCH 8 37 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 2 46 ATOM 46 O LIG 1 4.739 0.334 -4.774 0.00 0.00 -0.441 OA BRANCH 46 47 ATOM 47 C LIG 1 5.707 -0.621 -4.793 0.00 0.00 +0.341 C ATOM 48 O LIG 1 6.892 -0.450 -4.556 0.00 0.00 -0.245 OA BRANCH 47 49 ATOM 49 C LIG 1 5.129 -1.941 -5.150 0.00 0.00 +0.076 A ATOM 50 C LIG 1 3.810 -2.241 -4.811 0.00 0.00 +0.006 A ATOM 51 C LIG 1 3.268 -3.481 -5.146 0.00 0.00 +0.000 A ATOM 52 C LIG 1 4.045 -4.423 -5.821 0.00 0.00 +0.000 A ATOM 53 C LIG 1 5.364 -4.123 -6.160 0.00 0.00 +0.000 A ATOM 54 C LIG 1 5.907 -2.883 -5.825 0.00 0.00 +0.006 A ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 2 46 BRANCH 6 55 ATOM 55 O LIG 1 3.870 1.485 -7.141 0.00 0.00 -0.444 OA BRANCH 55 56 ATOM 56 C LIG 1 4.423 1.077 -8.314 0.00 0.00 +0.341 C ATOM 57 O LIG 1 5.307 1.651 -8.932 0.00 0.00 -0.245 OA BRANCH 56 58 ATOM 58 C LIG 1 3.804 -0.193 -8.771 0.00 0.00 +0.076 A ATOM 59 C LIG 1 2.477 -0.478 -8.447 0.00 0.00 +0.006 A ATOM 60 C LIG 1 1.895 -1.670 -8.877 0.00 0.00 +0.000 A ATOM 61 C LIG 1 2.639 -2.578 -9.630 0.00 0.00 +0.000 A ATOM 62 C LIG 1 3.965 -2.293 -9.954 0.00 0.00 +0.000 A ATOM 63 C LIG 1 4.548 -1.101 -9.525 0.00 0.00 +0.006 A ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 6 55 BRANCH 3 64 ATOM 64 O LIG 1 4.549 3.654 -3.307 0.00 0.00 -0.328 OA BRANCH 64 65 ATOM 65 C LIG 1 3.743 4.216 -2.281 0.00 0.00 +0.145 C BRANCH 65 66 ATOM 66 C LIG 1 4.356 5.539 -1.842 0.00 0.00 +0.032 C BRANCH 66 67 ATOM 67 C LIG 1 3.525 6.206 -0.747 0.00 0.00 +0.003 C BRANCH 67 68 ATOM 68 C LIG 1 4.085 7.557 -0.292 0.00 0.00 +0.000 C BRANCH 68 69 ATOM 69 C LIG 1 3.306 8.264 0.821 0.00 0.00 +0.000 C BRANCH 69 70 ATOM 70 C LIG 1 3.876 9.635 1.188 0.00 0.00 +0.001 C BRANCH 70 71 ATOM 71 C LIG 1 3.114 10.255 2.365 0.00 0.00 +0.013 C BRANCH 71 72 ATOM 72 C LIG 1 3.641 11.639 2.736 0.00 0.00 +0.123 C BRANCH 72 73 ATOM 73 C LIG 1 2.864 12.222 3.875 0.00 0.00 +0.386 C ATOM 74 N LIG 1 2.285 13.396 3.716 0.00 0.00 -0.159 NA ATOM 75 N LIG 1 1.739 14.502 3.569 0.00 0.00 -0.364 NA ATOM 76 H LIG 1 1.908 14.883 2.631 0.00 0.00 +0.000 HD ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 3 64 BRANCH 5 77 ATOM 77 C LIG 1 2.036 3.662 -6.574 0.00 0.00 +0.242 C BRANCH 77 78 ATOM 78 O LIG 1 1.294 4.685 -5.934 0.00 0.00 -0.443 OA BRANCH 78 79 ATOM 79 C LIG 1 0.116 5.036 -6.526 0.00 0.00 +0.341 C ATOM 80 O LIG 1 -0.344 4.547 -7.546 0.00 0.00 -0.245 OA BRANCH 79 81 ATOM 81 C LIG 1 -0.561 6.114 -5.762 0.00 0.00 +0.076 A ATOM 82 C LIG 1 0.026 6.623 -4.604 0.00 0.00 +0.006 A ATOM 83 C LIG 1 -0.611 7.636 -3.887 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -1.834 8.140 -4.328 0.00 0.00 +0.000 A ATOM 85 C LIG 1 -2.421 7.631 -5.486 0.00 0.00 +0.000 A ATOM 86 C LIG 1 -1.785 6.618 -6.204 0.00 0.00 +0.006 A ENDBRANCH 79 81 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 5 77 TORSDOF 34 ENDMDL MODEL 4088 REMARK Name = DCSD004684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.681 3.961 1.625 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -0.475 3.021 1.982 0.00 0.00 +0.000 C ATOM 3 C LIG 1 -0.802 3.074 3.478 0.00 0.00 +0.000 C ATOM 4 O LIG 1 -1.056 4.419 3.894 0.00 0.00 +0.000 OA ATOM 5 C LIG 1 0.058 5.293 3.691 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.432 5.356 2.205 0.00 0.00 +0.000 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -0.566 6.072 1.443 0.00 0.00 +0.000 N ATOM 8 H LIG 1 -1.509 5.696 1.409 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.300 7.243 0.760 0.00 0.00 +0.000 C ATOM 10 O LIG 1 0.778 7.823 0.703 0.00 0.00 +0.000 OA ATOM 11 C LIG 1 -1.479 7.808 0.040 0.00 0.00 +0.000 C ENDBRANCH 6 7 BRANCH 5 12 ATOM 12 O LIG 1 -0.203 6.605 4.189 0.00 0.00 +0.000 OA BRANCH 12 13 ATOM 13 C LIG 1 -0.529 6.703 5.514 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.758 7.244 5.892 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.089 7.346 7.243 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -1.192 6.907 8.216 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.038 6.367 7.839 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.369 6.265 6.488 0.00 0.00 +0.000 A BRANCH 16 19 ATOM 19 O LIG 1 -1.515 7.007 9.535 0.00 0.00 +0.000 OA ATOM 20 C LIG 1 -0.550 6.540 10.477 0.00 0.00 +0.000 C ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 5 12 BRANCH 3 21 ATOM 21 C LIG 1 -2.045 2.259 3.822 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 O LIG 1 -2.272 2.350 5.217 0.00 0.00 +0.000 OA BRANCH 22 23 ATOM 23 SI LIG 1 -3.219 1.207 5.986 0.00 0.00 +0.000 Si BRANCH 23 24 ATOM 24 C LIG 1 -2.410 -0.470 5.728 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.148 -1.525 5.192 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.548 -2.769 5.000 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -1.210 -2.959 5.345 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -0.472 -1.904 5.882 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -1.072 -0.659 6.073 0.00 0.00 +0.000 A ENDBRANCH 23 24 BRANCH 23 30 ATOM 30 C LIG 1 -3.044 1.462 7.844 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.929 2.752 8.364 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.799 2.941 9.739 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -2.785 1.840 10.596 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.900 0.550 10.077 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.030 0.362 8.701 0.00 0.00 +0.000 A ENDBRANCH 23 30 BRANCH 23 36 ATOM 36 C LIG 1 -5.000 1.262 5.462 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -5.123 0.927 3.958 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -5.586 2.671 5.706 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -5.825 0.234 6.268 0.00 0.00 +0.000 C ENDBRANCH 23 36 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 2 40 ATOM 40 O LIG 1 -0.099 1.705 1.606 0.00 0.00 +0.000 OA BRANCH 40 41 ATOM 41 C LIG 1 -0.433 1.440 0.244 0.00 0.00 +0.000 C ATOM 42 O LIG 1 -1.831 1.617 -0.002 0.00 0.00 +0.000 OA ATOM 43 C LIG 1 -2.654 0.715 0.744 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -2.330 -0.739 0.384 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -0.839 -1.044 0.558 0.00 0.00 +0.000 C ATOM 46 C LIG 1 0.009 0.022 -0.141 0.00 0.00 +0.000 C BRANCH 46 47 ATOM 47 N LIG 1 1.417 -0.176 0.115 0.00 0.00 +0.000 N ATOM 48 C LIG 1 1.988 -0.103 1.370 0.00 0.00 +0.000 C ATOM 49 O LIG 1 1.480 0.117 2.453 0.00 0.00 +0.000 OA ATOM 50 C LIG 1 3.415 -0.358 1.173 0.00 0.00 +0.000 A ATOM 51 C LIG 1 3.631 -0.573 -0.180 0.00 0.00 +0.000 A ATOM 52 C LIG 1 4.887 -0.843 -0.685 0.00 0.00 +0.000 A ATOM 53 C LIG 1 5.944 -0.891 0.228 0.00 0.00 +0.000 A ATOM 54 C LIG 1 5.724 -0.673 1.603 0.00 0.00 +0.000 A ATOM 55 C LIG 1 4.443 -0.402 2.092 0.00 0.00 +0.000 A ATOM 56 C LIG 1 2.346 -0.459 -0.868 0.00 0.00 +0.000 C ATOM 57 O LIG 1 2.197 -0.600 -2.067 0.00 0.00 +0.000 OA ENDBRANCH 46 47 BRANCH 44 58 ATOM 58 O LIG 1 -3.062 -1.631 1.222 0.00 0.00 +0.000 OA BRANCH 58 59 ATOM 59 C LIG 1 -3.899 -2.496 0.576 0.00 0.00 +0.000 C ATOM 60 O LIG 1 -4.071 -2.568 -0.633 0.00 0.00 +0.000 OA ATOM 61 C LIG 1 -4.596 -3.367 1.577 0.00 0.00 +0.000 C ENDBRANCH 58 59 ENDBRANCH 44 58 BRANCH 45 62 ATOM 62 O LIG 1 -0.555 -2.315 -0.027 0.00 0.00 +0.000 OA BRANCH 62 63 ATOM 63 C LIG 1 -0.059 -3.258 0.826 0.00 0.00 +0.000 C ATOM 64 O LIG 1 0.158 -3.111 2.021 0.00 0.00 +0.000 OA ATOM 65 C LIG 1 0.190 -4.533 0.078 0.00 0.00 +0.000 C ENDBRANCH 62 63 ENDBRANCH 45 62 BRANCH 43 66 ATOM 66 C LIG 1 -4.104 1.074 0.431 0.00 0.00 +0.000 C BRANCH 66 67 ATOM 67 O LIG 1 -4.324 2.423 0.801 0.00 0.00 +0.000 OA BRANCH 67 68 ATOM 68 C LIG 1 -5.587 2.908 0.585 0.00 0.00 +0.000 C ATOM 69 O LIG 1 -6.522 2.281 0.107 0.00 0.00 +0.000 OA ATOM 70 C LIG 1 -5.671 4.339 1.022 0.00 0.00 +0.000 C ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 43 66 ENDBRANCH 40 41 ENDBRANCH 2 40 BRANCH 1 71 ATOM 71 O LIG 1 0.772 4.064 0.203 0.00 0.00 +0.000 OA BRANCH 71 72 ATOM 72 C LIG 1 2.016 4.285 -0.295 0.00 0.00 +0.000 C ATOM 73 O LIG 1 3.044 4.402 0.354 0.00 0.00 +0.000 OA BRANCH 72 77 ATOM 74 C LIG 1 1.898 4.536 -4.561 0.00 0.00 +0.000 A ATOM 75 C LIG 1 0.792 4.931 -3.808 0.00 0.00 +0.000 A ATOM 76 C LIG 1 0.831 4.849 -2.416 0.00 0.00 +0.000 A ATOM 77 C LIG 1 1.975 4.372 -1.777 0.00 0.00 +0.000 A ATOM 78 C LIG 1 3.081 3.977 -2.530 0.00 0.00 +0.000 A ATOM 79 C LIG 1 3.043 4.059 -3.922 0.00 0.00 +0.000 A ENDBRANCH 72 77 ENDBRANCH 71 72 ENDBRANCH 1 71 TORSDOF 23 ENDMDL MODEL 4089 REMARK Name = DCSD004685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.434 -3.621 -12.068 0.00 0.00 +0.246 C ATOM 2 C LIG 1 4.140 -4.433 -12.107 0.00 0.00 +0.251 C ATOM 3 C LIG 1 2.962 -3.577 -12.573 0.00 0.00 +0.271 C ATOM 4 O LIG 1 3.252 -2.946 -13.819 0.00 0.00 -0.323 OA ATOM 5 C LIG 1 4.372 -2.062 -13.738 0.00 0.00 +0.205 C ATOM 6 C LIG 1 5.637 -2.842 -13.369 0.00 0.00 +0.242 C ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 4.322 -5.524 -13.008 0.00 0.00 -0.214 OA ATOM 8 H LIG 1 5.059 -6.048 -12.660 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 6 9 ATOM 9 O LIG 1 6.734 -1.952 -13.184 0.00 0.00 -0.443 OA BRANCH 9 10 ATOM 10 C LIG 1 7.966 -2.461 -13.455 0.00 0.00 +0.341 C ATOM 11 O LIG 1 8.208 -3.596 -13.836 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 C LIG 1 9.018 -1.439 -13.223 0.00 0.00 +0.076 A ATOM 13 C LIG 1 8.829 -0.451 -12.258 0.00 0.00 +0.006 A ATOM 14 C LIG 1 9.816 0.510 -12.040 0.00 0.00 +0.000 A ATOM 15 C LIG 1 10.994 0.481 -12.788 0.00 0.00 +0.000 A ATOM 16 C LIG 1 11.183 -0.507 -13.753 0.00 0.00 +0.000 A ATOM 17 C LIG 1 10.195 -1.468 -13.971 0.00 0.00 +0.006 A ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 6 9 BRANCH 5 18 ATOM 18 C LIG 1 4.496 -1.370 -15.092 0.00 0.00 +0.242 C BRANCH 18 19 ATOM 19 O LIG 1 5.577 -0.458 -15.034 0.00 0.00 -0.443 OA BRANCH 19 20 ATOM 20 C LIG 1 6.239 -0.230 -16.205 0.00 0.00 +0.341 C ATOM 21 O LIG 1 5.979 -0.742 -17.283 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 C LIG 1 7.346 0.740 -16.010 0.00 0.00 +0.076 A ATOM 23 C LIG 1 7.244 1.727 -15.029 0.00 0.00 +0.006 A ATOM 24 C LIG 1 8.284 2.638 -14.846 0.00 0.00 +0.000 A ATOM 25 C LIG 1 9.426 2.562 -15.644 0.00 0.00 +0.000 A ATOM 26 C LIG 1 9.528 1.575 -16.625 0.00 0.00 +0.000 A ATOM 27 C LIG 1 8.488 0.664 -16.808 0.00 0.00 +0.006 A ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 5 18 BRANCH 3 28 ATOM 28 O LIG 1 2.721 -2.590 -11.578 0.00 0.00 -0.329 OA BRANCH 28 29 ATOM 29 C LIG 1 1.409 -2.055 -11.680 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 C LIG 1 1.206 -0.972 -10.627 0.00 0.00 +0.032 C BRANCH 30 31 ATOM 31 C LIG 1 1.374 -1.510 -9.203 0.00 0.00 +0.003 C BRANCH 31 32 ATOM 32 C LIG 1 1.199 -0.397 -8.166 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 1.395 -0.929 -6.744 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 1.261 0.151 -5.667 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 1.383 -0.393 -4.242 0.00 0.00 +0.034 C BRANCH 35 36 ATOM 36 C LIG 1 1.278 0.726 -3.212 0.00 0.00 +0.216 C BRANCH 36 37 ATOM 37 N LIG 1 1.400 0.150 -1.872 0.00 0.00 +0.089 NA ATOM 38 N LIG 1 1.312 0.957 -0.930 0.00 0.00 -0.014 NA ATOM 39 N LIG 1 1.226 1.760 0.015 0.00 0.00 -0.328 NA ATOM 40 H LIG 1 1.078 2.718 -0.320 0.00 0.00 +0.000 HD ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 3 28 BRANCH 1 41 ATOM 41 O LIG 1 5.370 -2.688 -10.988 0.00 0.00 -0.443 OA BRANCH 41 42 ATOM 42 C LIG 1 5.838 -3.135 -9.793 0.00 0.00 +0.341 C ATOM 43 O LIG 1 6.300 -4.242 -9.567 0.00 0.00 -0.245 OA BRANCH 42 47 ATOM 44 C LIG 1 5.486 -0.090 -6.814 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.062 0.160 -8.119 0.00 0.00 +0.000 A ATOM 46 C LIG 1 5.177 -0.834 -9.091 0.00 0.00 +0.006 A ATOM 47 C LIG 1 5.716 -2.077 -8.758 0.00 0.00 +0.076 A ATOM 48 C LIG 1 6.139 -2.326 -7.453 0.00 0.00 +0.006 A ATOM 49 C LIG 1 6.024 -1.333 -6.481 0.00 0.00 +0.000 A ENDBRANCH 42 47 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 21 ENDMDL MODEL 4090 REMARK Name = DCSD004686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.000 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.000 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.000 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 +0.000 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.000 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.771 -1.456 2.050 0.00 0.00 +0.000 OA BRANCH 7 8 ATOM 8 C LIG 1 1.545 -1.258 3.151 0.00 0.00 +0.000 C ATOM 9 O LIG 1 2.074 -0.208 3.480 0.00 0.00 +0.000 OA BRANCH 8 13 ATOM 10 C LIG 1 1.918 -4.875 5.399 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.764 -4.632 4.654 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.642 -3.452 3.921 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.674 -2.514 3.932 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.829 -2.757 4.676 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.951 -3.937 5.410 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 16 ATOM 16 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 +0.000 OA BRANCH 16 17 ATOM 17 C LIG 1 3.034 -1.920 0.209 0.00 0.00 +0.000 C ATOM 18 O LIG 1 2.376 -2.934 0.382 0.00 0.00 +0.000 OA BRANCH 17 19 ATOM 19 C LIG 1 4.516 -1.887 0.293 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.238 -0.972 -0.474 0.00 0.00 +0.000 A ATOM 21 C LIG 1 6.630 -0.942 -0.395 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.301 -1.825 0.451 0.00 0.00 +0.000 A ATOM 23 C LIG 1 6.579 -2.740 1.218 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.186 -2.771 1.139 0.00 0.00 +0.000 A ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 3 25 ATOM 25 S LIG 1 1.275 0.153 -2.840 0.00 0.00 +0.000 S BRANCH 25 26 ATOM 26 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.000 C ATOM 27 C LIG 1 0.509 1.402 -5.141 0.00 0.00 +0.000 C ATOM 28 C LIG 1 1.656 2.798 -3.387 0.00 0.00 +0.000 C ENDBRANCH 25 26 ENDBRANCH 3 25 BRANCH 5 29 ATOM 29 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.000 C BRANCH 29 30 ATOM 30 O LIG 1 -3.322 0.368 -0.460 0.00 0.00 +0.000 OA BRANCH 30 31 ATOM 31 SI LIG 1 -4.977 0.445 -0.734 0.00 0.00 +0.000 Si ATOM 32 C LIG 1 -5.907 0.885 0.841 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -5.353 1.768 -2.021 0.00 0.00 +0.000 C BRANCH 31 34 ATOM 34 C LIG 1 -5.635 -1.196 -1.379 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -7.159 -1.105 -1.608 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -5.352 -2.321 -0.358 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -4.951 -1.555 -2.716 0.00 0.00 +0.000 C ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 5 29 BRANCH 6 38 ATOM 38 O LIG 1 -1.337 0.414 2.478 0.00 0.00 +0.000 OA BRANCH 38 39 ATOM 39 C LIG 1 -2.293 -0.364 3.050 0.00 0.00 +0.000 C ATOM 40 O LIG 1 -2.815 -1.350 2.554 0.00 0.00 +0.000 OA BRANCH 39 41 ATOM 41 C LIG 1 -2.640 0.149 4.400 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -1.679 0.814 5.162 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -2.006 1.296 6.429 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -3.292 1.112 6.935 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -4.253 0.447 6.173 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -3.927 -0.035 4.906 0.00 0.00 +0.000 A ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 15 ENDMDL MODEL 4091 REMARK Name = DCSD004687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.246 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.267 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.281 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.325 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.181 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.225 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -1.446 -1.056 2.238 0.00 0.00 -0.325 OA ATOM 8 C LIG 1 -2.199 -0.302 3.175 0.00 0.00 +0.177 C ENDBRANCH 3 7 BRANCH 6 9 ATOM 9 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.216 OA ATOM 10 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 6 9 BRANCH 1 11 ATOM 11 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.443 OA BRANCH 11 12 ATOM 12 C LIG 1 3.314 -1.318 -0.489 0.00 0.00 +0.341 C ATOM 13 O LIG 1 3.761 -0.794 0.520 0.00 0.00 -0.245 OA BRANCH 12 17 ATOM 14 C LIG 1 5.562 -4.025 -2.915 0.00 0.00 +0.000 A ATOM 15 C LIG 1 4.579 -3.222 -3.494 0.00 0.00 +0.000 A ATOM 16 C LIG 1 3.845 -2.339 -2.702 0.00 0.00 +0.006 A ATOM 17 C LIG 1 4.095 -2.258 -1.332 0.00 0.00 +0.076 A ATOM 18 C LIG 1 5.078 -3.061 -0.754 0.00 0.00 +0.006 A ATOM 19 C LIG 1 5.812 -3.945 -1.546 0.00 0.00 +0.000 A ENDBRANCH 12 17 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 2 20 ATOM 20 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.440 OA BRANCH 20 21 ATOM 21 C LIG 1 1.067 -2.626 2.409 0.00 0.00 +0.341 C ATOM 22 O LIG 1 0.123 -3.360 2.161 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 C LIG 1 2.079 -2.925 3.453 0.00 0.00 +0.076 A ATOM 24 C LIG 1 2.719 -1.883 4.124 0.00 0.00 +0.006 A ATOM 25 C LIG 1 3.670 -2.165 5.105 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.983 -3.489 5.413 0.00 0.00 +0.000 A ATOM 27 C LIG 1 3.343 -4.531 4.742 0.00 0.00 +0.000 A ATOM 28 C LIG 1 2.392 -4.249 3.762 0.00 0.00 +0.006 A ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 2 20 BRANCH 5 29 ATOM 29 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.175 C BRANCH 29 30 ATOM 30 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.346 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.832 3.067 -1.543 0.00 0.00 +0.169 C BRANCH 31 32 ATOM 32 C LIG 1 -4.833 3.772 -0.677 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -4.646 5.114 -0.346 0.00 0.00 -0.002 A ATOM 34 C LIG 1 -5.577 5.770 0.460 0.00 0.00 -0.000 A ATOM 35 C LIG 1 -6.695 5.084 0.934 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.882 3.742 0.603 0.00 0.00 -0.000 A ATOM 37 C LIG 1 -5.952 3.086 -0.203 0.00 0.00 -0.002 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 12 ENDMDL MODEL 4092 REMARK Name = DCSD004688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.234 C ATOM 2 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.205 C ATOM 3 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.312 OA ATOM 4 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.334 C ATOM 5 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.272 C ATOM 6 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.240 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.215 OA ATOM 8 H LIG 1 2.579 0.289 0.995 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 1 9 ATOM 9 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.444 OA BRANCH 9 10 ATOM 10 C LIG 1 1.601 0.773 -3.189 0.00 0.00 +0.341 C ATOM 11 O LIG 1 1.497 -0.389 -3.551 0.00 0.00 -0.245 OA BRANCH 10 15 ATOM 12 C LIG 1 3.832 3.711 -5.349 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.710 3.807 -3.963 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.982 2.849 -3.258 0.00 0.00 +0.006 A ATOM 15 C LIG 1 2.376 1.794 -3.940 0.00 0.00 +0.076 A ATOM 16 C LIG 1 2.498 1.697 -5.326 0.00 0.00 +0.006 A ATOM 17 C LIG 1 3.226 2.655 -6.030 0.00 0.00 +0.000 A ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 4 18 ATOM 18 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.421 OA BRANCH 18 19 ATOM 19 C LIG 1 -0.876 1.432 3.074 0.00 0.00 +0.319 C ATOM 20 O LIG 1 -2.031 1.125 3.336 0.00 0.00 -0.250 OA ATOM 21 C LIG 1 -0.118 2.522 3.769 0.00 0.00 +0.121 C ENDBRANCH 18 19 ENDBRANCH 4 18 BRANCH 5 22 ATOM 22 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.440 OA BRANCH 22 23 ATOM 23 C LIG 1 -0.242 -3.300 0.925 0.00 0.00 +0.341 C ATOM 24 O LIG 1 0.071 -3.387 2.102 0.00 0.00 -0.245 OA BRANCH 23 25 ATOM 25 C LIG 1 -0.827 -4.426 0.153 0.00 0.00 +0.076 A ATOM 26 C LIG 1 -1.161 -4.251 -1.190 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -1.711 -5.309 -1.915 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -1.927 -6.540 -1.297 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -1.593 -6.715 0.046 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -1.043 -5.657 0.771 0.00 0.00 +0.006 A ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 5 22 BRANCH 2 31 ATOM 31 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 31 32 ATOM 32 O LIG 1 -1.194 2.698 -2.351 0.00 0.00 -0.443 OA BRANCH 32 33 ATOM 33 C LIG 1 -1.732 2.836 -3.597 0.00 0.00 +0.341 C ATOM 34 O LIG 1 -2.722 2.255 -4.015 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 C LIG 1 -0.950 3.800 -4.411 0.00 0.00 +0.076 A ATOM 36 C LIG 1 -0.279 4.853 -3.790 0.00 0.00 +0.006 A ATOM 37 C LIG 1 0.456 5.760 -4.554 0.00 0.00 +0.000 A ATOM 38 C LIG 1 0.519 5.613 -5.940 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -0.152 4.560 -6.561 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -0.887 3.654 -5.797 0.00 0.00 +0.006 A ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 13 ENDMDL MODEL 4093 REMARK Name = DCSD004689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.227 -1.066 1.077 0.00 0.00 +0.333 C ATOM 2 O LIG 1 0.509 -1.114 -0.154 0.00 0.00 -0.312 OA ATOM 3 C LIG 1 0.670 0.076 -0.929 0.00 0.00 +0.206 C ATOM 4 C LIG 1 2.141 0.261 -1.318 0.00 0.00 +0.243 C ATOM 5 C LIG 1 3.032 0.268 -0.075 0.00 0.00 +0.257 C ATOM 6 C LIG 1 2.728 -0.926 0.829 0.00 0.00 +0.281 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.803 0.064 1.839 0.00 0.00 -0.450 OA BRANCH 7 12 ATOM 8 C LIG 1 -1.161 -0.116 4.928 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -2.396 -0.528 4.428 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -2.558 -0.742 3.059 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -1.484 -0.544 2.190 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -0.249 -0.132 2.691 0.00 0.00 +0.141 A ATOM 13 C LIG 1 -0.088 0.082 4.060 0.00 0.00 +0.037 A BRANCH 9 14 ATOM 14 C LIG 1 -3.544 -0.740 5.356 0.00 0.00 +0.243 C BRANCH 14 15 ATOM 15 N LIG 1 -3.437 -2.003 6.096 0.00 0.00 +0.094 NA ATOM 16 N LIG 1 -4.392 -2.266 6.844 0.00 0.00 -0.014 NA ATOM 17 N LIG 1 -5.344 -2.536 7.596 0.00 0.00 -0.328 NA ATOM 18 H LIG 1 -6.063 -1.806 7.568 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 9 14 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 3 19 ATOM 19 C LIG 1 -0.235 -0.057 -2.150 0.00 0.00 +0.242 C BRANCH 19 20 ATOM 20 O LIG 1 -1.568 -0.234 -1.705 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 -2.515 -0.371 -2.685 0.00 0.00 +0.318 C ATOM 22 O LIG 1 -2.307 -0.352 -3.891 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 -3.870 -0.551 -2.070 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 3 19 BRANCH 4 24 ATOM 24 O LIG 1 2.323 1.499 -2.000 0.00 0.00 -0.446 OA BRANCH 24 25 ATOM 25 C LIG 1 3.349 1.533 -2.901 0.00 0.00 +0.318 C ATOM 26 O LIG 1 4.108 0.611 -3.166 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 3.420 2.888 -3.537 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 5 28 ATOM 28 O LIG 1 4.396 0.204 -0.495 0.00 0.00 -0.444 OA BRANCH 28 29 ATOM 29 C LIG 1 5.293 0.833 0.318 0.00 0.00 +0.318 C ATOM 30 O LIG 1 5.035 1.435 1.352 0.00 0.00 -0.250 OA ATOM 31 C LIG 1 6.674 0.683 -0.244 0.00 0.00 +0.121 C ENDBRANCH 28 29 ENDBRANCH 5 28 BRANCH 6 32 ATOM 32 O LIG 1 3.401 -0.730 2.072 0.00 0.00 -0.442 OA BRANCH 32 33 ATOM 33 C LIG 1 3.813 -1.867 2.705 0.00 0.00 +0.318 C ATOM 34 O LIG 1 3.658 -3.014 2.307 0.00 0.00 -0.250 OA ATOM 35 C LIG 1 4.499 -1.510 3.989 0.00 0.00 +0.121 C ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 13 ENDMDL MODEL 4094 REMARK Name = DCSD004690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -11.840 1.831 -0.403 0.00 0.00 +0.145 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -11.091 2.448 -1.549 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -11.722 2.622 -2.781 0.00 0.00 +0.001 A ATOM 4 C LIG 1 -11.026 3.195 -3.846 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -9.701 3.596 -3.678 0.00 0.00 +0.141 A ATOM 6 C LIG 1 -9.070 3.422 -2.446 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -9.766 2.849 -1.381 0.00 0.00 +0.001 A BRANCH 5 8 ATOM 8 O LIG 1 -9.022 4.157 -4.716 0.00 0.00 -0.450 OA BRANCH 8 9 ATOM 9 C LIG 1 -7.843 3.487 -5.158 0.00 0.00 +0.333 C ATOM 10 O LIG 1 -8.177 2.536 -6.168 0.00 0.00 -0.312 OA ATOM 11 C LIG 1 -8.838 3.133 -7.285 0.00 0.00 +0.206 C ATOM 12 C LIG 1 -7.916 4.149 -7.967 0.00 0.00 +0.243 C ATOM 13 C LIG 1 -7.434 5.199 -6.966 0.00 0.00 +0.257 C ATOM 14 C LIG 1 -6.881 4.544 -5.701 0.00 0.00 +0.281 C BRANCH 12 15 ATOM 15 O LIG 1 -6.771 3.496 -8.510 0.00 0.00 -0.446 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.216 4.091 -9.607 0.00 0.00 +0.318 C ATOM 17 O LIG 1 -6.609 5.114 -10.151 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 -5.028 3.300 -10.066 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 12 15 BRANCH 11 19 ATOM 19 C LIG 1 -9.243 2.001 -8.225 0.00 0.00 +0.242 C BRANCH 19 20 ATOM 20 O LIG 1 -10.081 1.106 -7.517 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 -10.537 0.024 -8.223 0.00 0.00 +0.318 C ATOM 22 O LIG 1 -10.283 -0.227 -9.393 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 -11.406 -0.831 -7.351 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 BRANCH 13 24 ATOM 24 O LIG 1 -8.539 6.035 -6.617 0.00 0.00 -0.444 OA BRANCH 24 25 ATOM 25 C LIG 1 -8.226 7.327 -6.313 0.00 0.00 +0.318 C ATOM 26 O LIG 1 -7.107 7.822 -6.312 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 -9.476 8.080 -5.970 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 13 24 BRANCH 14 28 ATOM 28 O LIG 1 -5.632 3.932 -6.021 0.00 0.00 -0.442 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.534 4.734 -5.900 0.00 0.00 +0.318 C ATOM 30 O LIG 1 -4.529 5.906 -5.547 0.00 0.00 -0.250 OA ATOM 31 C LIG 1 -3.302 3.963 -6.265 0.00 0.00 +0.121 C ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 34 ATOM 32 C LIG 1 -10.412 0.107 0.686 0.00 0.00 +0.422 C ATOM 33 O LIG 1 -9.722 0.880 1.342 0.00 0.00 -0.225 OA ATOM 34 N LIG 1 -11.435 0.465 -0.166 0.00 0.00 -0.164 N ATOM 35 H LIG 1 -11.933 -0.273 -0.654 0.00 0.00 +0.000 HD BRANCH 32 36 ATOM 36 O LIG 1 -10.273 -1.253 0.695 0.00 0.00 -0.426 OA BRANCH 36 53 ATOM 37 C LIG 1 -4.636 0.360 -6.792 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.980 0.544 -5.578 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -4.628 0.251 -4.367 0.00 0.00 +0.017 A ATOM 40 C LIG 1 -5.965 -0.238 -4.373 0.00 0.00 +0.081 A ATOM 41 N LIG 1 -6.633 -0.535 -3.240 0.00 0.00 -0.244 NA ATOM 42 C LIG 1 -5.962 -0.342 -2.095 0.00 0.00 +0.095 A ATOM 43 C LIG 1 -6.466 -0.591 -0.753 0.00 0.00 +0.080 A ATOM 44 N LIG 1 -5.438 -0.256 0.142 0.00 0.00 -0.290 N ATOM 45 C LIG 1 -4.229 0.218 -0.553 0.00 0.00 +0.137 C ATOM 46 C LIG 1 -5.633 -0.434 1.662 0.00 0.00 +0.260 A ATOM 47 O LIG 1 -4.702 -0.152 2.392 0.00 0.00 -0.267 OA ATOM 48 C LIG 1 -6.976 -0.950 2.052 0.00 0.00 +0.077 A ATOM 49 C LIG 1 -7.245 -1.166 3.500 0.00 0.00 +0.240 C ATOM 50 O LIG 1 -8.648 -1.138 3.841 0.00 0.00 -0.441 OA ATOM 51 C LIG 1 -9.642 -1.319 2.941 0.00 0.00 +0.358 C ATOM 52 O LIG 1 -10.818 -1.164 3.268 0.00 0.00 -0.246 OA ATOM 53 C LIG 1 -9.242 -1.771 1.540 0.00 0.00 +0.244 C ATOM 54 C LIG 1 -7.905 -1.220 1.111 0.00 0.00 +0.030 A ATOM 55 C LIG 1 -7.647 -1.055 -0.326 0.00 0.00 +0.018 A ATOM 56 C LIG 1 -4.659 0.129 -1.984 0.00 0.00 +0.020 A ATOM 57 C LIG 1 -6.591 -0.410 -5.603 0.00 0.00 +0.019 A ATOM 58 C LIG 1 -3.974 0.434 -3.137 0.00 0.00 +0.001 A ATOM 59 C LIG 1 -5.941 -0.117 -6.804 0.00 0.00 +0.002 A BRANCH 53 60 ATOM 60 C LIG 1 -9.268 -3.300 1.476 0.00 0.00 +0.056 C ATOM 61 C LIG 1 -10.592 -3.843 1.901 0.00 0.00 +0.005 C ENDBRANCH 53 60 ENDBRANCH 36 53 ENDBRANCH 32 36 ENDBRANCH 1 34 TORSDOF 16 ENDMDL MODEL 4095 REMARK Name = DCSD004691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.333 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.163 C ATOM 4 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.036 C ATOM 5 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.239 C ATOM 6 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 7 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.281 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.450 OA BRANCH 8 13 ATOM 9 C LIG 1 -2.760 2.294 4.172 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -2.182 2.226 5.440 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -0.901 1.698 5.596 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -0.196 1.238 4.483 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.141 A ATOM 14 C LIG 1 -2.056 1.833 3.060 0.00 0.00 +0.037 A BRANCH 10 15 ATOM 15 C LIG 1 -2.916 2.705 6.601 0.00 0.00 +0.234 C ATOM 16 O LIG 1 -2.461 2.672 7.747 0.00 0.00 -0.283 OA ENDBRANCH 10 15 ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 5 17 ATOM 17 O LIG 1 -0.300 -0.573 -2.098 0.00 0.00 -0.446 OA BRANCH 17 18 ATOM 18 C LIG 1 0.418 -0.897 -3.214 0.00 0.00 +0.318 C ATOM 19 O LIG 1 1.487 -0.409 -3.553 0.00 0.00 -0.250 OA ATOM 20 C LIG 1 -0.302 -1.961 -3.987 0.00 0.00 +0.121 C ENDBRANCH 17 18 ENDBRANCH 5 17 BRANCH 6 21 ATOM 21 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.444 OA BRANCH 21 22 ATOM 22 C LIG 1 3.160 1.096 -0.245 0.00 0.00 +0.318 C ATOM 23 O LIG 1 3.587 0.626 -1.291 0.00 0.00 -0.250 OA ATOM 24 C LIG 1 3.864 2.154 0.549 0.00 0.00 +0.121 C ENDBRANCH 21 22 ENDBRANCH 6 21 BRANCH 7 25 ATOM 25 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.442 OA BRANCH 25 26 ATOM 26 C LIG 1 1.061 -2.631 2.409 0.00 0.00 +0.318 C ATOM 27 O LIG 1 0.114 -3.365 2.157 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 2.092 -2.921 3.457 0.00 0.00 +0.121 C ENDBRANCH 25 26 ENDBRANCH 7 25 TORSDOF 9 ENDMDL MODEL 4096 REMARK Name = DCSD004692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -3.873 -0.232 -0.762 0.00 0.00 -0.426 OA ENDROOT BRANCH 1 18 ATOM 2 C LIG 1 4.577 -4.401 0.523 0.00 0.00 +0.000 A ATOM 3 C LIG 1 4.675 -3.017 0.402 0.00 0.00 +0.002 A ATOM 4 C LIG 1 3.518 -2.227 0.309 0.00 0.00 +0.017 A ATOM 5 C LIG 1 2.232 -2.837 0.338 0.00 0.00 +0.081 A ATOM 6 N LIG 1 1.089 -2.126 0.252 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 1.232 -0.798 0.138 0.00 0.00 +0.095 A ATOM 8 C LIG 1 0.155 0.174 0.032 0.00 0.00 +0.080 A ATOM 9 N LIG 1 0.752 1.442 -0.068 0.00 0.00 -0.290 N ATOM 10 C LIG 1 2.223 1.367 -0.032 0.00 0.00 +0.137 C ATOM 11 C LIG 1 -0.117 2.712 -0.163 0.00 0.00 +0.260 A ATOM 12 O LIG 1 0.450 3.787 -0.224 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -1.585 2.453 -0.163 0.00 0.00 +0.077 A ATOM 14 C LIG 1 -2.499 3.625 -0.237 0.00 0.00 +0.240 C ATOM 15 O LIG 1 -3.807 3.311 -0.760 0.00 0.00 -0.441 OA ATOM 16 C LIG 1 -4.321 2.058 -0.792 0.00 0.00 +0.358 C ATOM 17 O LIG 1 -5.389 1.834 -1.359 0.00 0.00 -0.246 OA ATOM 18 C LIG 1 -3.548 0.968 -0.056 0.00 0.00 +0.244 C ATOM 19 C LIG 1 -2.057 1.190 -0.086 0.00 0.00 +0.030 A ATOM 20 C LIG 1 -1.174 0.022 0.031 0.00 0.00 +0.018 A ATOM 21 C LIG 1 2.439 -0.108 0.101 0.00 0.00 +0.020 A ATOM 22 C LIG 1 2.170 -4.222 0.459 0.00 0.00 +0.019 A ATOM 23 C LIG 1 3.607 -0.830 0.187 0.00 0.00 +0.001 A ATOM 24 C LIG 1 3.325 -5.002 0.551 0.00 0.00 +0.002 A BRANCH 18 25 ATOM 25 C LIG 1 -4.074 0.858 1.377 0.00 0.00 +0.056 C ATOM 26 C LIG 1 -5.549 0.638 1.405 0.00 0.00 +0.005 C ENDBRANCH 18 25 ENDBRANCH 1 18 BRANCH 1 27 ATOM 27 C LIG 1 -3.514 -0.265 -2.081 0.00 0.00 +0.422 C ATOM 28 O LIG 1 -2.947 0.649 -2.670 0.00 0.00 -0.225 OA ATOM 29 N LIG 1 -3.885 -1.472 -2.635 0.00 0.00 -0.164 N ATOM 30 H LIG 1 -4.351 -2.150 -2.039 0.00 0.00 +0.000 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.650 -1.828 -4.015 0.00 0.00 +0.145 C BRANCH 31 32 ATOM 32 C LIG 1 -2.323 -2.506 -4.202 0.00 0.00 -0.000 A ATOM 33 C LIG 1 -2.048 -3.696 -3.528 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -0.816 -4.327 -3.702 0.00 0.00 +0.037 A ATOM 35 C LIG 1 0.140 -3.768 -4.550 0.00 0.00 +0.141 A ATOM 36 C LIG 1 -0.135 -2.578 -5.224 0.00 0.00 +0.037 A ATOM 37 C LIG 1 -1.367 -1.948 -5.050 0.00 0.00 +0.001 A BRANCH 35 38 ATOM 38 O LIG 1 1.342 -4.384 -4.721 0.00 0.00 -0.451 OA BRANCH 38 39 ATOM 39 C LIG 1 2.508 -3.645 -4.360 0.00 0.00 +0.322 C ATOM 40 O LIG 1 2.971 -2.897 -5.483 0.00 0.00 -0.318 OA ATOM 41 C LIG 1 4.135 -2.124 -5.184 0.00 0.00 +0.152 C ATOM 42 C LIG 1 4.450 -1.289 -6.422 0.00 0.00 +0.035 C ATOM 43 C LIG 1 5.298 -3.043 -4.795 0.00 0.00 +0.212 C ATOM 44 C LIG 1 4.903 -3.950 -3.628 0.00 0.00 +0.221 C ATOM 45 C LIG 1 3.568 -4.643 -3.894 0.00 0.00 +0.254 C BRANCH 43 46 ATOM 46 O LIG 1 6.428 -2.273 -4.395 0.00 0.00 -0.218 OA ATOM 47 H LIG 1 6.152 -1.758 -3.621 0.00 0.00 +0.000 HD ENDBRANCH 43 46 BRANCH 44 48 ATOM 48 O LIG 1 5.920 -4.939 -3.460 0.00 0.00 -0.217 OA ATOM 49 H LIG 1 5.962 -5.432 -4.293 0.00 0.00 +0.000 HD ENDBRANCH 44 48 BRANCH 45 50 ATOM 50 O LIG 1 3.137 -5.266 -2.685 0.00 0.00 -0.213 OA ATOM 51 H LIG 1 3.045 -4.558 -2.029 0.00 0.00 +0.000 HD ENDBRANCH 45 50 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 1 27 TORSDOF 10 ENDMDL MODEL 4097 REMARK Name = DCSD004693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.333 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.312 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.206 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.243 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.281 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.450 OA BRANCH 7 12 ATOM 8 C LIG 1 -0.900 1.699 5.595 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -2.182 2.228 5.440 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -2.759 2.296 4.172 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -2.055 1.835 3.059 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.141 A ATOM 13 C LIG 1 -0.197 1.237 4.483 0.00 0.00 +0.037 A BRANCH 9 14 ATOM 14 C LIG 1 -2.934 2.722 6.629 0.00 0.00 +0.209 C BRANCH 14 15 ATOM 15 O LIG 1 -3.415 1.612 7.378 0.00 0.00 -0.215 OA ATOM 16 H LIG 1 -3.896 1.976 8.138 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 9 14 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 3 17 ATOM 17 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 17 18 ATOM 18 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.839 3.080 -1.427 0.00 0.00 +0.318 C ATOM 20 O LIG 1 -3.959 3.072 -2.645 0.00 0.00 -0.250 OA ATOM 21 C LIG 1 -4.795 3.760 -0.495 0.00 0.00 +0.121 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 BRANCH 4 22 ATOM 22 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.446 OA BRANCH 22 23 ATOM 23 C LIG 1 1.601 0.766 -3.193 0.00 0.00 +0.318 C ATOM 24 O LIG 1 1.495 -0.399 -3.552 0.00 0.00 -0.250 OA ATOM 25 C LIG 1 2.377 1.807 -3.940 0.00 0.00 +0.121 C ENDBRANCH 22 23 ENDBRANCH 4 22 BRANCH 5 26 ATOM 26 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.444 OA BRANCH 26 27 ATOM 27 C LIG 1 3.318 -1.315 -0.482 0.00 0.00 +0.318 C ATOM 28 O LIG 1 3.763 -0.788 0.529 0.00 0.00 -0.250 OA ATOM 29 C LIG 1 4.093 -2.267 -1.342 0.00 0.00 +0.121 C ENDBRANCH 26 27 ENDBRANCH 5 26 BRANCH 6 30 ATOM 30 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.442 OA BRANCH 30 31 ATOM 31 C LIG 1 1.061 -2.631 2.409 0.00 0.00 +0.318 C ATOM 32 O LIG 1 0.114 -3.365 2.157 0.00 0.00 -0.250 OA ATOM 33 C LIG 1 2.092 -2.921 3.457 0.00 0.00 +0.121 C ENDBRANCH 30 31 ENDBRANCH 6 30 TORSDOF 13 ENDMDL MODEL 4098 REMARK Name = DCSD004694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.227 -1.066 1.077 0.00 0.00 +0.333 C ATOM 2 O LIG 1 0.509 -1.114 -0.154 0.00 0.00 -0.312 OA ATOM 3 C LIG 1 0.670 0.076 -0.929 0.00 0.00 +0.206 C ATOM 4 C LIG 1 2.141 0.261 -1.318 0.00 0.00 +0.243 C ATOM 5 C LIG 1 3.032 0.268 -0.075 0.00 0.00 +0.257 C ATOM 6 C LIG 1 2.728 -0.926 0.829 0.00 0.00 +0.281 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.803 0.064 1.839 0.00 0.00 -0.450 OA BRANCH 7 12 ATOM 8 C LIG 1 -1.161 -0.116 4.928 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -2.396 -0.528 4.428 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -2.558 -0.742 3.059 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -1.484 -0.544 2.190 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -0.249 -0.132 2.691 0.00 0.00 +0.141 A ATOM 13 C LIG 1 -0.088 0.082 4.060 0.00 0.00 +0.037 A BRANCH 9 14 ATOM 14 C LIG 1 -3.544 -0.740 5.356 0.00 0.00 +0.243 C BRANCH 14 15 ATOM 15 N LIG 1 -3.437 -2.003 6.096 0.00 0.00 +0.094 NA ATOM 16 N LIG 1 -4.392 -2.266 6.844 0.00 0.00 -0.014 NA ATOM 17 N LIG 1 -5.344 -2.536 7.596 0.00 0.00 -0.328 NA ATOM 18 H LIG 1 -6.063 -1.806 7.568 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 9 14 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 3 19 ATOM 19 C LIG 1 -0.235 -0.057 -2.150 0.00 0.00 +0.242 C BRANCH 19 20 ATOM 20 O LIG 1 -1.568 -0.234 -1.705 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 -2.515 -0.371 -2.685 0.00 0.00 +0.318 C ATOM 22 O LIG 1 -2.307 -0.352 -3.891 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 -3.870 -0.551 -2.070 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 3 19 BRANCH 4 24 ATOM 24 O LIG 1 2.323 1.499 -2.000 0.00 0.00 -0.446 OA BRANCH 24 25 ATOM 25 C LIG 1 3.349 1.533 -2.901 0.00 0.00 +0.318 C ATOM 26 O LIG 1 4.108 0.611 -3.166 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 3.420 2.888 -3.537 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 5 28 ATOM 28 O LIG 1 4.396 0.204 -0.495 0.00 0.00 -0.444 OA BRANCH 28 29 ATOM 29 C LIG 1 5.293 0.833 0.318 0.00 0.00 +0.318 C ATOM 30 O LIG 1 5.035 1.435 1.352 0.00 0.00 -0.250 OA ATOM 31 C LIG 1 6.674 0.683 -0.244 0.00 0.00 +0.121 C ENDBRANCH 28 29 ENDBRANCH 5 28 BRANCH 6 32 ATOM 32 O LIG 1 3.401 -0.730 2.072 0.00 0.00 -0.442 OA BRANCH 32 33 ATOM 33 C LIG 1 3.813 -1.867 2.705 0.00 0.00 +0.318 C ATOM 34 O LIG 1 3.658 -3.014 2.307 0.00 0.00 -0.250 OA ATOM 35 C LIG 1 4.499 -1.510 3.989 0.00 0.00 +0.121 C ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 13 ENDMDL MODEL 4099 REMARK Name = DCSD004695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.162 -9.138 2.256 0.00 0.00 +0.203 C ATOM 2 C LIG 1 -0.004 -8.157 2.434 0.00 0.00 +0.255 C ATOM 3 C LIG 1 0.715 -7.900 1.110 0.00 0.00 +0.280 C ATOM 4 O LIG 1 -0.206 -7.486 0.103 0.00 0.00 -0.324 OA ATOM 5 C LIG 1 -1.198 -8.476 -0.174 0.00 0.00 +0.192 C ATOM 6 C LIG 1 -2.047 -8.739 1.074 0.00 0.00 +0.229 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 1.677 -6.881 1.330 0.00 0.00 -0.323 OA BRANCH 7 8 ATOM 8 C LIG 1 2.405 -6.590 0.136 0.00 0.00 +0.206 C ATOM 9 C LIG 1 2.828 -5.122 0.151 0.00 0.00 +0.269 C ATOM 10 C LIG 1 3.922 -4.870 1.189 0.00 0.00 +0.334 C ATOM 11 O LIG 1 5.022 -5.757 0.993 0.00 0.00 -0.314 OA ATOM 12 C LIG 1 4.653 -7.130 1.136 0.00 0.00 +0.193 C ATOM 13 C LIG 1 3.621 -7.515 0.071 0.00 0.00 +0.229 C BRANCH 9 14 ATOM 14 O LIG 1 1.684 -4.328 0.463 0.00 0.00 -0.443 OA BRANCH 14 15 ATOM 15 C LIG 1 0.928 -3.938 -0.605 0.00 0.00 +0.318 C ATOM 16 O LIG 1 1.142 -4.205 -1.779 0.00 0.00 -0.250 OA ATOM 17 C LIG 1 -0.232 -3.117 -0.129 0.00 0.00 +0.121 C ENDBRANCH 14 15 ENDBRANCH 9 14 BRANCH 10 18 ATOM 18 O LIG 1 4.359 -3.519 1.043 0.00 0.00 -0.418 OA BRANCH 18 19 ATOM 19 C LIG 1 4.998 -2.976 2.128 0.00 0.00 +0.362 C ATOM 20 O LIG 1 5.205 -3.571 3.179 0.00 0.00 -0.246 OA BRANCH 19 21 ATOM 21 C LIG 1 5.409 -1.545 1.849 0.00 0.00 +0.288 C ATOM 22 CL LIG 1 3.949 -0.594 1.502 0.00 0.00 -0.072 Cl ATOM 23 CL LIG 1 6.521 -1.534 0.464 0.00 0.00 -0.072 Cl ATOM 24 CL LIG 1 6.231 -0.871 3.275 0.00 0.00 -0.072 Cl ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 10 18 BRANCH 12 25 ATOM 25 C LIG 1 5.932 -7.954 1.023 0.00 0.00 +0.250 C BRANCH 25 26 ATOM 26 N LIG 1 6.639 -7.895 2.298 0.00 0.00 +0.092 NA ATOM 27 N LIG 1 7.709 -8.530 2.355 0.00 0.00 -0.014 NA ATOM 28 N LIG 1 8.777 -9.163 2.413 0.00 0.00 -0.328 NA ATOM 29 H LIG 1 8.983 -9.633 1.524 0.00 0.00 +0.000 HD ENDBRANCH 25 26 ENDBRANCH 12 25 BRANCH 13 30 ATOM 30 O LIG 1 4.188 -7.410 -1.233 0.00 0.00 -0.447 OA BRANCH 30 31 ATOM 31 C LIG 1 3.666 -8.251 -2.174 0.00 0.00 +0.318 C ATOM 32 O LIG 1 2.773 -9.069 -1.997 0.00 0.00 -0.250 OA ATOM 33 C LIG 1 4.354 -8.030 -3.487 0.00 0.00 +0.121 C ENDBRANCH 30 31 ENDBRANCH 13 30 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 2 34 ATOM 34 O LIG 1 0.913 -8.711 3.376 0.00 0.00 -0.444 OA BRANCH 34 35 ATOM 35 C LIG 1 1.588 -7.808 4.145 0.00 0.00 +0.318 C ATOM 36 O LIG 1 1.476 -6.590 4.097 0.00 0.00 -0.250 OA ATOM 37 C LIG 1 2.510 -8.529 5.081 0.00 0.00 +0.121 C ENDBRANCH 34 35 ENDBRANCH 2 34 BRANCH 5 38 ATOM 38 C LIG 1 -2.035 -7.959 -1.340 0.00 0.00 +0.250 C BRANCH 38 39 ATOM 39 N LIG 1 -2.668 -6.707 -0.943 0.00 0.00 +0.092 NA ATOM 40 N LIG 1 -3.386 -6.164 -1.804 0.00 0.00 -0.014 NA ATOM 41 N LIG 1 -4.102 -5.622 -2.662 0.00 0.00 -0.328 NA ATOM 42 H LIG 1 -4.125 -6.167 -3.531 0.00 0.00 +0.000 HD ENDBRANCH 38 39 ENDBRANCH 5 38 BRANCH 1 43 ATOM 43 O LIG 1 -1.961 -9.140 3.440 0.00 0.00 -0.344 OA BRANCH 43 44 ATOM 44 C LIG 1 -1.361 -9.917 4.465 0.00 0.00 +0.169 C BRANCH 44 48 ATOM 45 C LIG 1 -4.358 -11.003 7.336 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -4.105 -11.833 6.244 0.00 0.00 -0.000 A ATOM 47 C LIG 1 -3.131 -11.480 5.310 0.00 0.00 -0.002 A ATOM 48 C LIG 1 -2.409 -10.296 5.469 0.00 0.00 +0.007 A ATOM 49 C LIG 1 -2.662 -9.467 6.561 0.00 0.00 -0.002 A ATOM 50 C LIG 1 -3.637 -9.820 7.495 0.00 0.00 -0.000 A ENDBRANCH 44 48 ENDBRANCH 43 44 ENDBRANCH 1 43 BRANCH 6 51 ATOM 51 O LIG 1 -2.968 -9.800 0.834 0.00 0.00 -0.447 OA BRANCH 51 52 ATOM 52 C LIG 1 -4.131 -9.747 1.549 0.00 0.00 +0.318 C ATOM 53 O LIG 1 -4.442 -8.885 2.360 0.00 0.00 -0.250 OA ATOM 54 C LIG 1 -4.997 -10.918 1.196 0.00 0.00 +0.121 C ENDBRANCH 51 52 ENDBRANCH 6 51 TORSDOF 20 ENDMDL MODEL 4100 REMARK Name = DCSD004696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.225 3.992 -5.035 0.00 0.00 +0.190 C ATOM 2 C LIG 1 8.410 3.831 -4.083 0.00 0.00 +0.254 C ATOM 3 C LIG 1 8.037 2.976 -2.873 0.00 0.00 +0.280 C ATOM 4 O LIG 1 7.489 1.725 -3.283 0.00 0.00 -0.325 OA ATOM 5 C LIG 1 6.288 1.875 -4.043 0.00 0.00 +0.179 C ATOM 6 C LIG 1 6.573 2.642 -5.338 0.00 0.00 +0.176 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 5.362 2.886 -6.048 0.00 0.00 -0.346 OA BRANCH 7 8 ATOM 8 C LIG 1 4.934 1.731 -6.755 0.00 0.00 +0.169 C BRANCH 8 9 ATOM 9 C LIG 1 3.659 2.045 -7.481 0.00 0.00 +0.007 A ATOM 10 C LIG 1 3.704 2.545 -8.783 0.00 0.00 -0.002 A ATOM 11 C LIG 1 2.519 2.837 -9.458 0.00 0.00 -0.000 A ATOM 12 C LIG 1 1.290 2.630 -8.832 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.245 2.130 -7.531 0.00 0.00 -0.000 A ATOM 14 C LIG 1 2.430 1.837 -6.855 0.00 0.00 -0.002 A ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 5 15 ATOM 15 C LIG 1 5.278 2.594 -3.155 0.00 0.00 +0.248 C BRANCH 15 16 ATOM 16 N LIG 1 3.936 2.320 -3.659 0.00 0.00 +0.092 NA ATOM 17 N LIG 1 3.001 2.845 -3.025 0.00 0.00 -0.014 NA ATOM 18 N LIG 1 2.067 3.368 -2.393 0.00 0.00 -0.328 NA ATOM 19 H LIG 1 2.413 3.919 -1.600 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 5 15 BRANCH 3 20 ATOM 20 O LIG 1 9.217 2.758 -2.116 0.00 0.00 -0.323 OA BRANCH 20 21 ATOM 21 C LIG 1 8.923 2.621 -0.725 0.00 0.00 +0.206 C ATOM 22 C LIG 1 9.956 1.697 -0.082 0.00 0.00 +0.269 C ATOM 23 C LIG 1 11.325 2.372 0.008 0.00 0.00 +0.334 C ATOM 24 O LIG 1 11.228 3.632 0.670 0.00 0.00 -0.313 OA ATOM 25 C LIG 1 10.381 4.551 -0.022 0.00 0.00 +0.205 C ATOM 26 C LIG 1 8.949 4.010 -0.085 0.00 0.00 +0.230 C BRANCH 26 27 ATOM 27 O LIG 1 8.400 3.904 1.226 0.00 0.00 -0.447 OA BRANCH 27 28 ATOM 28 C LIG 1 7.043 4.037 1.312 0.00 0.00 +0.318 C ATOM 29 O LIG 1 6.277 4.237 0.379 0.00 0.00 -0.250 OA ATOM 30 C LIG 1 6.610 3.903 2.740 0.00 0.00 +0.121 C ENDBRANCH 27 28 ENDBRANCH 26 27 BRANCH 25 31 ATOM 31 C LIG 1 10.462 5.882 0.719 0.00 0.00 +0.242 C BRANCH 31 32 ATOM 32 O LIG 1 9.661 6.828 0.035 0.00 0.00 -0.446 OA BRANCH 32 33 ATOM 33 C LIG 1 9.623 8.087 0.575 0.00 0.00 +0.318 C ATOM 34 O LIG 1 10.215 8.452 1.582 0.00 0.00 -0.250 OA ATOM 35 C LIG 1 8.742 8.975 -0.249 0.00 0.00 +0.121 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 25 31 BRANCH 23 36 ATOM 36 O LIG 1 12.190 1.506 0.743 0.00 0.00 -0.418 OA BRANCH 36 37 ATOM 37 C LIG 1 13.534 1.710 0.564 0.00 0.00 +0.362 C ATOM 38 O LIG 1 14.012 2.568 -0.169 0.00 0.00 -0.246 OA BRANCH 37 39 ATOM 39 C LIG 1 14.341 0.732 1.392 0.00 0.00 +0.288 C ATOM 40 CL LIG 1 13.934 -0.918 0.877 0.00 0.00 -0.072 Cl ATOM 41 CL LIG 1 13.947 0.980 3.106 0.00 0.00 -0.072 Cl ATOM 42 CL LIG 1 16.078 1.022 1.135 0.00 0.00 -0.072 Cl ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 23 36 BRANCH 22 43 ATOM 43 O LIG 1 10.058 0.516 -0.876 0.00 0.00 -0.443 OA BRANCH 43 44 ATOM 44 C LIG 1 9.189 -0.487 -0.556 0.00 0.00 +0.318 C ATOM 45 O LIG 1 8.349 -0.461 0.333 0.00 0.00 -0.250 OA ATOM 46 C LIG 1 9.410 -1.656 -1.468 0.00 0.00 +0.121 C ENDBRANCH 43 44 ENDBRANCH 22 43 ENDBRANCH 20 21 ENDBRANCH 3 20 BRANCH 2 47 ATOM 47 O LIG 1 8.812 5.128 -3.645 0.00 0.00 -0.444 OA BRANCH 47 48 ATOM 48 C LIG 1 9.730 5.759 -4.434 0.00 0.00 +0.318 C ATOM 49 O LIG 1 10.226 5.318 -5.462 0.00 0.00 -0.250 OA ATOM 50 C LIG 1 10.056 7.102 -3.855 0.00 0.00 +0.121 C ENDBRANCH 47 48 ENDBRANCH 2 47 BRANCH 1 51 ATOM 51 O LIG 1 7.684 4.560 -6.263 0.00 0.00 -0.345 OA BRANCH 51 52 ATOM 52 C LIG 1 6.621 5.172 -6.976 0.00 0.00 +0.169 C BRANCH 52 56 ATOM 53 C LIG 1 8.250 7.959 -9.801 0.00 0.00 +0.000 A ATOM 54 C LIG 1 8.039 6.631 -10.173 0.00 0.00 -0.000 A ATOM 55 C LIG 1 7.509 5.725 -9.254 0.00 0.00 -0.002 A ATOM 56 C LIG 1 7.190 6.147 -7.964 0.00 0.00 +0.007 A ATOM 57 C LIG 1 7.402 7.474 -7.592 0.00 0.00 -0.002 A ATOM 58 C LIG 1 7.931 8.380 -8.511 0.00 0.00 -0.000 A ENDBRANCH 52 56 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 22 ENDMDL MODEL 4101 REMARK Name = DCSD004697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.313 -5.093 -10.255 0.00 0.00 +0.256 C ATOM 2 C LIG 1 -2.688 -4.353 -8.971 0.00 0.00 +0.268 C ATOM 3 C LIG 1 -3.110 -2.913 -9.264 0.00 0.00 +0.281 C ATOM 4 O LIG 1 -4.147 -2.875 -10.242 0.00 0.00 -0.323 OA ATOM 5 C LIG 1 -3.740 -3.428 -11.495 0.00 0.00 +0.205 C ATOM 6 C LIG 1 -3.384 -4.909 -11.331 0.00 0.00 +0.243 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 -2.877 -5.437 -12.554 0.00 0.00 -0.443 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.088 -6.765 -12.761 0.00 0.00 +0.341 C ATOM 9 O LIG 1 -3.665 -7.529 -12.003 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 C LIG 1 -2.513 -7.189 -14.063 0.00 0.00 +0.076 A ATOM 11 C LIG 1 -1.394 -6.535 -14.577 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -0.854 -6.934 -15.800 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.434 -7.986 -16.509 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -2.553 -8.640 -15.995 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -3.093 -8.241 -14.772 0.00 0.00 +0.006 A ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 5 16 ATOM 16 C LIG 1 -4.890 -3.217 -12.475 0.00 0.00 +0.242 C BRANCH 16 17 ATOM 17 O LIG 1 -4.503 -3.722 -13.740 0.00 0.00 -0.443 OA BRANCH 17 18 ATOM 18 C LIG 1 -5.505 -4.204 -14.530 0.00 0.00 +0.341 C ATOM 19 O LIG 1 -6.691 -4.235 -14.239 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 C LIG 1 -4.970 -4.703 -15.822 0.00 0.00 +0.076 A ATOM 21 C LIG 1 -3.825 -4.126 -16.372 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -3.322 -4.595 -17.586 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -3.965 -5.639 -18.250 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.110 -6.216 -17.700 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.612 -5.748 -16.486 0.00 0.00 +0.006 A ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 5 16 BRANCH 3 26 ATOM 26 O LIG 1 -3.575 -2.341 -8.048 0.00 0.00 -0.328 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.556 -0.921 -8.099 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 C LIG 1 -4.045 -0.375 -6.765 0.00 0.00 +0.032 C BRANCH 28 29 ATOM 29 C LIG 1 -3.150 -0.822 -5.610 0.00 0.00 +0.003 C BRANCH 29 30 ATOM 30 C LIG 1 -3.673 -0.302 -4.269 0.00 0.00 +0.000 C BRANCH 30 31 ATOM 31 C LIG 1 -2.799 -0.703 -3.078 0.00 0.00 +0.000 C BRANCH 31 32 ATOM 32 C LIG 1 -2.730 -2.215 -2.854 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 -1.905 -2.553 -1.611 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -1.863 -4.052 -1.361 0.00 0.00 +0.000 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 3 26 BRANCH 1 35 ATOM 35 O LIG 1 -2.188 -6.487 -9.973 0.00 0.00 -0.441 OA BRANCH 35 36 ATOM 36 C LIG 1 -0.951 -6.906 -9.596 0.00 0.00 +0.341 C ATOM 37 O LIG 1 0.043 -6.207 -9.481 0.00 0.00 -0.245 OA BRANCH 36 41 ATOM 38 C LIG 1 -0.960 -11.114 -8.844 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -2.116 -10.364 -8.628 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -2.113 -8.991 -8.873 0.00 0.00 +0.006 A ATOM 41 C LIG 1 -0.954 -8.368 -9.335 0.00 0.00 +0.076 A ATOM 42 C LIG 1 0.202 -9.117 -9.551 0.00 0.00 +0.006 A ATOM 43 C LIG 1 0.199 -10.490 -9.306 0.00 0.00 +0.000 A ENDBRANCH 36 41 ENDBRANCH 35 36 ENDBRANCH 1 35 BRANCH 2 44 ATOM 44 O LIG 1 -1.553 -4.350 -8.107 0.00 0.00 -0.440 OA BRANCH 44 45 ATOM 45 C LIG 1 -1.716 -4.978 -6.912 0.00 0.00 +0.341 C ATOM 46 O LIG 1 -2.732 -5.533 -6.523 0.00 0.00 -0.245 OA BRANCH 45 47 ATOM 47 C LIG 1 -0.470 -4.904 -6.109 0.00 0.00 +0.076 A ATOM 48 C LIG 1 0.391 -3.816 -6.256 0.00 0.00 +0.006 A ATOM 49 C LIG 1 1.562 -3.747 -5.502 0.00 0.00 +0.000 A ATOM 50 C LIG 1 1.873 -4.765 -4.600 0.00 0.00 +0.000 A ATOM 51 C LIG 1 1.012 -5.852 -4.453 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -0.160 -5.922 -5.207 0.00 0.00 +0.006 A ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 2 44 TORSDOF 21 ENDMDL MODEL 4102 REMARK Name = DCSD004698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.959 -1.682 -0.687 0.00 0.00 +0.333 C ATOM 2 O LIG 1 -3.188 -2.874 0.062 0.00 0.00 -0.312 OA ATOM 3 C LIG 1 -4.386 -2.813 0.838 0.00 0.00 +0.206 C ATOM 4 C LIG 1 -5.604 -2.664 -0.078 0.00 0.00 +0.243 C ATOM 5 C LIG 1 -5.453 -1.442 -0.986 0.00 0.00 +0.257 C ATOM 6 C LIG 1 -4.093 -1.437 -1.682 0.00 0.00 +0.281 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.902 -0.562 0.194 0.00 0.00 -0.448 OA BRANCH 7 15 ATOM 8 C LIG 1 -0.027 2.250 2.302 0.00 0.00 +0.018 A ATOM 9 C LIG 1 -0.457 1.086 1.694 0.00 0.00 +0.070 A ATOM 10 N LIG 1 0.213 0.264 0.775 0.00 0.00 -0.274 N ATOM 11 C LIG 1 1.663 0.436 0.175 0.00 0.00 +0.242 C ATOM 12 O LIG 1 2.073 1.583 0.061 0.00 0.00 -0.272 OA ATOM 13 C LIG 1 2.451 -0.776 -0.216 0.00 0.00 +0.098 C ATOM 14 C LIG 1 -0.533 -0.736 0.442 0.00 0.00 +0.120 C ATOM 15 C LIG 1 -1.873 -0.692 1.145 0.00 0.00 +0.161 C ATOM 16 C LIG 1 -1.721 0.552 1.947 0.00 0.00 +0.063 A ATOM 17 C LIG 1 -2.599 1.165 2.821 0.00 0.00 +0.068 A ATOM 18 CL LIG 1 -4.145 0.456 3.109 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 -2.182 2.342 3.445 0.00 0.00 +0.045 A ATOM 20 BR LIG 1 -3.287 3.290 4.670 0.00 0.00 -0.048 Br ATOM 21 C LIG 1 -0.909 2.879 3.188 0.00 0.00 +0.009 A ENDBRANCH 7 15 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -4.446 -4.088 1.674 0.00 0.00 +0.242 C BRANCH 22 23 ATOM 23 O LIG 1 -3.283 -4.154 2.480 0.00 0.00 -0.446 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.375 -3.569 3.715 0.00 0.00 +0.318 C ATOM 25 O LIG 1 -4.361 -3.005 4.170 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 -2.078 -3.716 4.452 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 3 22 BRANCH 4 27 ATOM 27 O LIG 1 -6.790 -2.496 0.695 0.00 0.00 -0.446 OA BRANCH 27 28 ATOM 28 C LIG 1 -7.942 -2.950 0.118 0.00 0.00 +0.318 C ATOM 29 O LIG 1 -8.040 -3.477 -0.983 0.00 0.00 -0.250 OA ATOM 30 C LIG 1 -9.099 -2.710 1.039 0.00 0.00 +0.121 C ENDBRANCH 27 28 ENDBRANCH 4 27 BRANCH 5 31 ATOM 31 O LIG 1 -6.485 -1.480 -1.972 0.00 0.00 -0.444 OA BRANCH 31 32 ATOM 32 C LIG 1 -6.926 -0.265 -2.410 0.00 0.00 +0.318 C ATOM 33 O LIG 1 -6.523 0.829 -2.038 0.00 0.00 -0.250 OA ATOM 34 C LIG 1 -8.001 -0.459 -3.436 0.00 0.00 +0.121 C ENDBRANCH 31 32 ENDBRANCH 5 31 BRANCH 6 35 ATOM 35 O LIG 1 -3.913 -0.167 -2.307 0.00 0.00 -0.442 OA BRANCH 35 36 ATOM 36 C LIG 1 -3.173 -0.173 -3.454 0.00 0.00 +0.318 C ATOM 37 O LIG 1 -2.663 -1.152 -3.981 0.00 0.00 -0.250 OA ATOM 38 C LIG 1 -3.070 1.221 -3.995 0.00 0.00 +0.121 C ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 11 ENDMDL MODEL 4103 REMARK Name = DCSD004699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.254 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.249 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.206 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.336 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.203 C ATOM 6 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.243 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.281 0.759 1.825 0.00 0.00 -0.444 OA BRANCH 7 8 ATOM 8 C LIG 1 1.941 0.454 2.981 0.00 0.00 +0.318 C ATOM 9 O LIG 1 1.976 -0.641 3.526 0.00 0.00 -0.250 OA ATOM 10 C LIG 1 2.637 1.674 3.504 0.00 0.00 +0.121 C ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 3.030 -1.927 0.210 0.00 0.00 +0.318 C ATOM 13 O LIG 1 2.368 -2.941 0.383 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 4.526 -1.879 0.290 0.00 0.00 +0.121 C ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 3 15 ATOM 15 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.108 S BRANCH 15 16 ATOM 16 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.060 C ATOM 17 C LIG 1 0.991 1.619 -5.133 0.00 0.00 +0.013 C ENDBRANCH 15 16 ENDBRANCH 3 15 BRANCH 5 18 ATOM 18 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.242 C BRANCH 18 19 ATOM 19 O LIG 1 -2.751 2.577 -0.906 0.00 0.00 -0.446 OA BRANCH 19 20 ATOM 20 C LIG 1 -4.024 3.015 -1.162 0.00 0.00 +0.318 C ATOM 21 O LIG 1 -5.049 2.567 -0.665 0.00 0.00 -0.250 OA ATOM 22 C LIG 1 -3.993 4.139 -2.152 0.00 0.00 +0.121 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 5 18 BRANCH 6 23 ATOM 23 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.446 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.754 -0.600 3.291 0.00 0.00 +0.318 C ATOM 25 O LIG 1 -1.799 -1.788 3.003 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 -2.160 -0.042 4.621 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 6 23 TORSDOF 11 ENDMDL MODEL 4104 REMARK Name = DCSD004700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.309 0.089 1.222 0.00 0.00 +0.256 C ATOM 2 C LIG 1 0.043 -1.256 0.576 0.00 0.00 +0.271 C ATOM 3 C LIG 1 -0.294 -1.260 -0.936 0.00 0.00 +0.313 C ATOM 4 O LIG 1 0.349 -0.133 -1.559 0.00 0.00 -0.321 OA ATOM 5 C LIG 1 -0.099 1.127 -1.057 0.00 0.00 +0.205 C ATOM 6 O LIG 1 0.232 -2.350 -1.470 0.00 0.00 -0.186 OA ATOM 7 C LIG 1 0.263 1.260 0.423 0.00 0.00 +0.243 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 0.242 0.101 2.541 0.00 0.00 -0.441 OA BRANCH 8 9 ATOM 9 C LIG 1 -0.452 0.818 3.464 0.00 0.00 +0.341 C ATOM 10 O LIG 1 -1.484 1.441 3.268 0.00 0.00 -0.245 OA BRANCH 9 14 ATOM 11 C LIG 1 1.486 0.627 7.269 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.239 0.542 6.098 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.607 0.604 4.856 0.00 0.00 +0.006 A ATOM 14 C LIG 1 0.222 0.752 4.785 0.00 0.00 +0.076 A ATOM 15 C LIG 1 -0.531 0.837 5.957 0.00 0.00 +0.006 A ATOM 16 C LIG 1 0.101 0.775 7.198 0.00 0.00 +0.000 A ENDBRANCH 9 14 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 O LIG 1 -0.715 -2.276 1.234 0.00 0.00 -0.440 OA BRANCH 17 18 ATOM 18 C LIG 1 -0.149 -2.804 2.349 0.00 0.00 +0.341 C ATOM 19 O LIG 1 0.929 -2.492 2.830 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 C LIG 1 -1.030 -3.847 2.934 0.00 0.00 +0.076 A ATOM 21 C LIG 1 -1.869 -4.595 2.108 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -2.696 -5.574 2.657 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.685 -5.805 4.033 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -1.846 -5.057 4.859 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.019 -4.078 4.309 0.00 0.00 +0.006 A ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 5 26 ATOM 26 C LIG 1 0.560 2.216 -1.898 0.00 0.00 +0.242 C BRANCH 26 27 ATOM 27 O LIG 1 -0.203 3.402 -1.777 0.00 0.00 -0.443 OA BRANCH 27 28 ATOM 28 C LIG 1 0.484 4.576 -1.890 0.00 0.00 +0.341 C ATOM 29 O LIG 1 1.685 4.684 -2.085 0.00 0.00 -0.245 OA BRANCH 28 30 ATOM 30 C LIG 1 -0.425 5.740 -1.744 0.00 0.00 +0.076 A ATOM 31 C LIG 1 -1.759 5.638 -2.139 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -2.613 6.732 -2.002 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -2.133 7.929 -1.468 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -0.800 8.031 -1.073 0.00 0.00 +0.000 A ATOM 35 C LIG 1 0.054 6.937 -1.210 0.00 0.00 +0.006 A ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 5 26 BRANCH 7 36 ATOM 36 O LIG 1 -0.270 2.483 0.923 0.00 0.00 -0.443 OA BRANCH 36 37 ATOM 37 C LIG 1 0.636 3.368 1.419 0.00 0.00 +0.341 C ATOM 38 O LIG 1 1.845 3.206 1.471 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 C LIG 1 -0.044 4.595 1.906 0.00 0.00 +0.076 A ATOM 40 C LIG 1 -1.431 4.708 1.812 0.00 0.00 +0.006 A ATOM 41 C LIG 1 -2.069 5.861 2.270 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -1.321 6.900 2.821 0.00 0.00 +0.000 A ATOM 43 C LIG 1 0.067 6.787 2.915 0.00 0.00 +0.000 A ATOM 44 C LIG 1 0.705 5.635 2.457 0.00 0.00 +0.006 A ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 13 ENDMDL MODEL 4105 REMARK Name = DCSD004701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.046 -0.867 0.531 0.00 0.00 +0.254 C ATOM 2 C LIG 1 1.227 0.505 -0.133 0.00 0.00 +0.250 C ATOM 3 C LIG 1 -0.033 1.352 0.035 0.00 0.00 +0.215 C ATOM 4 BR LIG 1 0.159 3.014 -0.989 0.00 0.00 -0.045 Br ATOM 5 O LIG 1 -1.181 0.671 -0.461 0.00 0.00 -0.336 OA ATOM 6 C LIG 1 -1.439 -0.562 0.220 0.00 0.00 +0.203 C ATOM 7 C LIG 1 -0.251 -1.526 0.060 0.00 0.00 +0.243 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 0.977 -0.717 1.950 0.00 0.00 -0.444 OA BRANCH 8 9 ATOM 9 C LIG 1 1.458 -1.767 2.676 0.00 0.00 +0.318 C ATOM 10 O LIG 1 1.932 -2.802 2.228 0.00 0.00 -0.250 OA ATOM 11 C LIG 1 1.323 -1.471 4.139 0.00 0.00 +0.121 C ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 12 ATOM 12 O LIG 1 2.345 1.166 0.450 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 3.557 0.903 -0.125 0.00 0.00 +0.318 C ATOM 14 O LIG 1 3.757 0.163 -1.078 0.00 0.00 -0.250 OA ATOM 15 C LIG 1 4.633 1.664 0.588 0.00 0.00 +0.121 C ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 6 16 ATOM 16 C LIG 1 -2.731 -1.134 -0.354 0.00 0.00 +0.242 C BRANCH 16 17 ATOM 17 O LIG 1 -3.028 -2.343 0.321 0.00 0.00 -0.446 OA BRANCH 17 18 ATOM 18 C LIG 1 -4.168 -2.990 -0.079 0.00 0.00 +0.318 C ATOM 19 O LIG 1 -4.934 -2.615 -0.956 0.00 0.00 -0.250 OA ATOM 20 C LIG 1 -4.353 -4.246 0.718 0.00 0.00 +0.121 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 6 16 BRANCH 7 21 ATOM 21 O LIG 1 -0.119 -1.901 -1.309 0.00 0.00 -0.446 OA BRANCH 21 22 ATOM 22 C LIG 1 0.375 -3.155 -1.534 0.00 0.00 +0.318 C ATOM 23 O LIG 1 0.706 -3.965 -0.679 0.00 0.00 -0.250 OA ATOM 24 C LIG 1 0.457 -3.409 -3.008 0.00 0.00 +0.121 C ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 9 ENDMDL MODEL 4106 REMARK Name = DCSD004702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.182 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.219 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.195 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.340 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.182 C ATOM 6 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.211 C ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.217 OA ATOM 8 H LIG 1 2.852 0.164 0.270 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 6 9 ATOM 9 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.218 OA ATOM 10 H LIG 1 -0.806 1.189 2.712 0.00 0.00 +0.000 HD ENDBRANCH 6 9 BRANCH 1 11 ATOM 11 O LIG 1 0.771 -1.456 2.050 0.00 0.00 -0.346 OA BRANCH 11 12 ATOM 12 C LIG 1 2.115 -1.542 2.498 0.00 0.00 +0.169 C BRANCH 12 16 ATOM 13 C LIG 1 2.276 -4.045 5.978 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.422 -4.605 4.709 0.00 0.00 -0.000 A ATOM 15 C LIG 1 2.370 -3.791 3.577 0.00 0.00 -0.002 A ATOM 16 C LIG 1 2.172 -2.417 3.715 0.00 0.00 +0.007 A ATOM 17 C LIG 1 2.026 -1.857 4.984 0.00 0.00 -0.002 A ATOM 18 C LIG 1 2.078 -2.671 6.116 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 3 19 ATOM 19 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.110 S BRANCH 19 20 ATOM 20 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.050 C ATOM 21 C LIG 1 0.509 1.402 -5.141 0.00 0.00 +0.012 C ATOM 22 C LIG 1 1.656 2.798 -3.387 0.00 0.00 +0.012 C ENDBRANCH 19 20 ENDBRANCH 3 19 BRANCH 5 23 ATOM 23 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.214 C BRANCH 23 24 ATOM 24 O LIG 1 -2.751 2.577 -0.906 0.00 0.00 -0.218 OA ATOM 25 H LIG 1 -3.698 2.781 -0.989 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 5 23 TORSDOF 9 ENDMDL MODEL 4107 REMARK Name = DCSD004703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.234 1.214 -0.774 0.00 0.00 +0.184 C ATOM 2 C LIG 1 -0.969 1.204 0.573 0.00 0.00 +0.259 C ATOM 3 O LIG 1 -1.451 -0.109 0.874 0.00 0.00 -0.326 OA ATOM 4 C LIG 1 -0.409 -1.085 0.970 0.00 0.00 +0.183 C ATOM 5 C LIG 1 0.354 -1.196 -0.355 0.00 0.00 +0.214 C ATOM 6 C LIG 1 0.882 0.167 -0.816 0.00 0.00 +0.209 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -0.139 3.257 -2.187 0.00 0.00 +0.242 C ATOM 8 O LIG 1 -0.958 2.904 -3.028 0.00 0.00 -0.273 OA ATOM 9 N LIG 1 0.271 2.532 -1.085 0.00 0.00 -0.199 N ATOM 10 H LIG 1 0.960 2.945 -0.464 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 0.512 4.595 -2.311 0.00 0.00 +0.096 C ENDBRANCH 1 9 BRANCH 2 12 ATOM 12 O LIG 1 -2.025 2.163 0.563 0.00 0.00 -0.327 OA ATOM 13 C LIG 1 -2.420 2.509 1.882 0.00 0.00 +0.177 C ENDBRANCH 2 12 BRANCH 5 14 ATOM 14 O LIG 1 1.469 -2.073 -0.212 0.00 0.00 -0.218 OA ATOM 15 H LIG 1 2.052 -1.673 0.451 0.00 0.00 +0.000 HD ENDBRANCH 5 14 BRANCH 6 16 ATOM 16 O LIG 1 1.354 0.050 -2.159 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 0.593 -0.225 -2.692 0.00 0.00 +0.000 HD ENDBRANCH 6 16 BRANCH 4 18 ATOM 18 C LIG 1 -1.068 -2.404 1.363 0.00 0.00 +0.214 C BRANCH 18 19 ATOM 19 O LIG 1 -1.739 -2.221 2.596 0.00 0.00 -0.218 OA ATOM 20 H LIG 1 -2.151 -3.071 2.827 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 4 18 TORSDOF 6 ENDMDL MODEL 4108 REMARK Name = DCSD004704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.234 C ATOM 2 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.205 C ATOM 3 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.313 OA ATOM 4 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.332 C ATOM 5 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.272 C ATOM 6 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.240 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.215 OA ATOM 8 H LIG 1 1.486 -1.781 -1.437 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 1 9 ATOM 9 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.444 OA BRANCH 9 10 ATOM 10 C LIG 1 1.601 0.773 -3.189 0.00 0.00 +0.341 C ATOM 11 O LIG 1 1.497 -0.389 -3.551 0.00 0.00 -0.245 OA BRANCH 10 15 ATOM 12 C LIG 1 3.832 3.711 -5.349 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.710 3.807 -3.963 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.982 2.849 -3.258 0.00 0.00 +0.006 A ATOM 15 C LIG 1 2.376 1.794 -3.940 0.00 0.00 +0.076 A ATOM 16 C LIG 1 2.498 1.697 -5.326 0.00 0.00 +0.006 A ATOM 17 C LIG 1 3.226 2.655 -6.030 0.00 0.00 +0.000 A ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 4 18 ATOM 18 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.450 OA BRANCH 18 19 ATOM 19 C LIG 1 -0.359 0.896 3.463 0.00 0.00 +0.142 A ATOM 20 C LIG 1 0.678 0.804 4.392 0.00 0.00 +0.040 A ATOM 21 C LIG 1 0.397 0.846 5.757 0.00 0.00 +0.040 A ATOM 22 C LIG 1 -0.921 0.980 6.194 0.00 0.00 +0.139 A ATOM 23 C LIG 1 -1.958 1.072 5.266 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -1.677 1.030 3.900 0.00 0.00 +0.040 A BRANCH 22 25 ATOM 25 O LIG 1 -1.196 1.020 7.527 0.00 0.00 -0.471 OA ATOM 26 C LIG 1 -0.088 0.920 8.421 0.00 0.00 +0.253 C ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 4 18 BRANCH 5 27 ATOM 27 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.440 OA BRANCH 27 28 ATOM 28 C LIG 1 1.067 -2.626 2.409 0.00 0.00 +0.341 C ATOM 29 O LIG 1 0.123 -3.360 2.161 0.00 0.00 -0.245 OA BRANCH 28 30 ATOM 30 C LIG 1 2.079 -2.925 3.453 0.00 0.00 +0.076 A ATOM 31 C LIG 1 3.389 -2.467 3.306 0.00 0.00 +0.006 A ATOM 32 C LIG 1 4.340 -2.749 4.287 0.00 0.00 +0.000 A ATOM 33 C LIG 1 3.982 -3.489 5.414 0.00 0.00 +0.000 A ATOM 34 C LIG 1 2.673 -3.947 5.560 0.00 0.00 +0.000 A ATOM 35 C LIG 1 1.722 -3.665 4.580 0.00 0.00 +0.006 A ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 5 27 BRANCH 2 36 ATOM 36 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 36 37 ATOM 37 O LIG 1 -1.194 2.698 -2.351 0.00 0.00 -0.443 OA BRANCH 37 38 ATOM 38 C LIG 1 -1.732 2.836 -3.597 0.00 0.00 +0.341 C ATOM 39 O LIG 1 -2.722 2.255 -4.015 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 C LIG 1 -0.950 3.800 -4.411 0.00 0.00 +0.076 A ATOM 41 C LIG 1 -0.279 4.853 -3.790 0.00 0.00 +0.006 A ATOM 42 C LIG 1 0.456 5.760 -4.554 0.00 0.00 +0.000 A ATOM 43 C LIG 1 0.519 5.613 -5.940 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -0.152 4.560 -6.561 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -0.887 3.654 -5.797 0.00 0.00 +0.006 A ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 14 ENDMDL MODEL 4109 REMARK Name = DCSD004705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.876 1.771 0.712 0.00 0.00 +0.206 C ATOM 2 O LIG 1 -1.465 0.766 -0.035 0.00 0.00 -0.346 OA ATOM 3 C LIG 1 -1.119 -0.572 0.349 0.00 0.00 +0.191 C ATOM 4 C LIG 1 0.416 -0.835 0.374 0.00 0.00 +0.206 C ATOM 5 O LIG 1 0.962 -0.926 -0.972 0.00 0.00 -0.330 OA ATOM 6 C LIG 1 0.306 -1.839 -1.806 0.00 0.00 +0.260 C ATOM 7 O LIG 1 -1.053 -2.165 -1.753 0.00 0.00 -0.325 OA ATOM 8 C LIG 1 1.109 0.260 1.098 0.00 0.00 +0.235 C ATOM 9 C LIG 1 -1.496 -1.469 -0.724 0.00 0.00 +0.170 C ATOM 10 C LIG 1 0.419 1.497 1.284 0.00 0.00 +0.248 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.025 -2.280 -2.959 0.00 0.00 +0.034 A ATOM 12 C LIG 1 0.546 -2.963 -3.976 0.00 0.00 +0.001 A ATOM 13 C LIG 1 1.251 -3.393 -5.098 0.00 0.00 -0.000 A ATOM 14 C LIG 1 2.427 -3.126 -5.170 0.00 0.00 -0.000 A ATOM 15 C LIG 1 3.075 -2.408 -4.170 0.00 0.00 -0.000 A ATOM 16 C LIG 1 2.436 -2.048 -3.209 0.00 0.00 +0.001 A ENDBRANCH 6 11 BRANCH 1 17 ATOM 17 S LIG 1 -1.559 3.351 0.627 0.00 0.00 -0.109 S BRANCH 17 19 ATOM 18 C LIG 1 -4.053 2.498 1.635 0.00 0.00 +0.012 C ATOM 19 C LIG 1 -3.212 2.913 0.428 0.00 0.00 +0.050 C ATOM 20 C LIG 1 -3.857 2.935 -0.958 0.00 0.00 +0.012 C ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 8 21 ATOM 21 O LIG 1 2.338 0.039 1.661 0.00 0.00 -0.446 OA BRANCH 21 22 ATOM 22 C LIG 1 3.360 0.603 0.966 0.00 0.00 +0.318 C ATOM 23 O LIG 1 3.382 1.264 -0.056 0.00 0.00 -0.250 OA ATOM 24 C LIG 1 4.736 0.361 1.568 0.00 0.00 +0.121 C ENDBRANCH 21 22 ENDBRANCH 8 21 BRANCH 10 25 ATOM 25 O LIG 1 0.995 2.402 2.143 0.00 0.00 -0.445 OA BRANCH 25 26 ATOM 26 C LIG 1 0.756 2.126 3.449 0.00 0.00 +0.318 C ATOM 27 O LIG 1 0.133 1.234 3.996 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 1.375 3.123 4.418 0.00 0.00 +0.121 C ENDBRANCH 25 26 ENDBRANCH 10 25 TORSDOF 7 ENDMDL MODEL 4110 REMARK Name = DCSD004706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.220 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.241 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.270 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.326 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.183 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.214 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 8 H LIG 1 2.651 -1.555 -0.348 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.215 OA ATOM 10 H LIG 1 -0.602 -2.679 0.827 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 3 11 ATOM 11 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.326 OA ATOM 12 C LIG 1 -0.988 1.395 3.074 0.00 0.00 +0.177 C ENDBRANCH 3 11 BRANCH 6 13 ATOM 13 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 14 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 6 13 BRANCH 5 15 ATOM 15 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.214 C BRANCH 15 16 ATOM 16 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 6 ENDMDL MODEL 4111 REMARK Name = DCSD004707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.509 -0.778 1.339 0.00 0.00 +0.061 C ATOM 2 C LIG 1 -2.090 -0.595 1.959 0.00 0.00 +0.187 C ATOM 3 O LIG 1 -1.336 0.410 1.207 0.00 0.00 -0.339 OA ATOM 4 C LIG 1 -0.851 0.015 -0.103 0.00 0.00 +0.187 C ATOM 5 C LIG 1 0.151 1.042 -0.561 0.00 0.00 +0.209 C ATOM 6 O LIG 1 0.391 0.930 -1.966 0.00 0.00 -0.336 OA ATOM 7 C LIG 1 1.812 1.054 -2.138 0.00 0.00 +0.189 C ATOM 8 O LIG 1 2.459 0.944 -0.861 0.00 0.00 -0.316 OA ATOM 9 C LIG 1 2.307 -0.087 -3.059 0.00 0.00 +0.061 C ATOM 10 C LIG 1 2.132 2.441 -2.746 0.00 0.00 +0.061 C ATOM 11 C LIG 1 1.443 0.589 0.073 0.00 0.00 +0.285 C ATOM 12 O LIG 1 1.346 -0.831 0.279 0.00 0.00 -0.340 OA ATOM 13 C LIG 1 0.009 -1.254 -0.016 0.00 0.00 +0.191 C ATOM 14 C LIG 1 -0.577 -1.953 1.099 0.00 0.00 +0.170 C ATOM 15 O LIG 1 -1.449 -1.898 2.090 0.00 0.00 -0.332 OA ATOM 16 C LIG 1 -2.238 -0.031 3.403 0.00 0.00 +0.061 C ENDROOT TORSDOF 0 ENDMDL MODEL 4112 REMARK Name = DCSD004708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.322 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.181 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.214 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.221 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 1.486 -1.781 -1.437 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.826 -1.944 2.445 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.451 OA BRANCH 13 18 ATOM 14 C LIG 1 -2.760 2.293 4.172 0.00 0.00 +0.078 A ATOM 15 C LIG 1 -2.183 2.226 5.440 0.00 0.00 +0.290 A ATOM 16 C LIG 1 -0.901 1.698 5.596 0.00 0.00 +0.078 A ATOM 17 C LIG 1 -0.197 1.237 4.483 0.00 0.00 +0.043 A ATOM 18 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.142 A ATOM 19 C LIG 1 -2.056 1.833 3.059 0.00 0.00 +0.043 A BRANCH 15 20 ATOM 20 N LIG 1 -2.900 2.694 6.572 0.00 0.00 +0.081 N ATOM 21 O LIG 1 -2.362 2.624 7.704 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 -4.051 3.166 6.411 0.00 0.00 -0.576 OA ENDBRANCH 15 20 ENDBRANCH 13 18 ENDBRANCH 1 13 BRANCH 3 23 ATOM 23 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.177 C BRANCH 23 24 ATOM 24 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.326 OA BRANCH 24 25 ATOM 25 C LIG 1 -3.832 3.067 -1.543 0.00 0.00 +0.270 C ATOM 26 O LIG 1 -3.341 4.282 -2.107 0.00 0.00 -0.326 OA ATOM 27 C LIG 1 -4.296 4.916 -2.959 0.00 0.00 +0.183 C ATOM 28 C LIG 1 -5.543 5.309 -2.160 0.00 0.00 +0.214 C ATOM 29 C LIG 1 -6.136 4.091 -1.449 0.00 0.00 +0.220 C ATOM 30 C LIG 1 -5.063 3.327 -0.676 0.00 0.00 +0.241 C BRANCH 28 31 ATOM 31 O LIG 1 -5.214 6.282 -1.171 0.00 0.00 -0.218 OA ATOM 32 H LIG 1 -4.841 7.042 -1.645 0.00 0.00 +0.000 HD ENDBRANCH 28 31 BRANCH 29 33 ATOM 33 O LIG 1 -7.139 4.543 -0.538 0.00 0.00 -0.217 OA ATOM 34 H LIG 1 -7.806 5.001 -1.071 0.00 0.00 +0.000 HD ENDBRANCH 29 33 BRANCH 30 35 ATOM 35 O LIG 1 -5.617 2.083 -0.250 0.00 0.00 -0.215 OA ATOM 36 H LIG 1 -5.880 1.610 -1.054 0.00 0.00 +0.000 HD ENDBRANCH 30 35 BRANCH 27 37 ATOM 37 C LIG 1 -4.617 3.938 -4.086 0.00 0.00 +0.214 C BRANCH 37 38 ATOM 38 O LIG 1 -5.154 4.666 -5.175 0.00 0.00 -0.218 OA ATOM 39 H LIG 1 -5.349 4.024 -5.879 0.00 0.00 +0.000 HD ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 14 ENDMDL MODEL 4113 REMARK Name = DCSD004709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.000 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.000 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.000 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 +0.000 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.000 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.771 -1.456 2.050 0.00 0.00 +0.000 OA BRANCH 7 8 ATOM 8 C LIG 1 1.545 -1.258 3.151 0.00 0.00 +0.000 C ATOM 9 O LIG 1 2.074 -0.208 3.480 0.00 0.00 +0.000 OA BRANCH 8 13 ATOM 10 C LIG 1 1.918 -4.875 5.399 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.764 -4.632 4.654 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.642 -3.452 3.921 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.674 -2.514 3.932 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.829 -2.757 4.676 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.951 -3.937 5.410 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 16 ATOM 16 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 +0.000 OA BRANCH 16 17 ATOM 17 C LIG 1 3.034 -1.920 0.209 0.00 0.00 +0.000 C ATOM 18 O LIG 1 2.376 -2.934 0.382 0.00 0.00 +0.000 OA BRANCH 17 19 ATOM 19 C LIG 1 4.516 -1.887 0.293 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.238 -0.972 -0.474 0.00 0.00 +0.000 A ATOM 21 C LIG 1 6.630 -0.942 -0.395 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.301 -1.825 0.451 0.00 0.00 +0.000 A ATOM 23 C LIG 1 6.579 -2.740 1.218 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.186 -2.771 1.139 0.00 0.00 +0.000 A ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 3 25 ATOM 25 S LIG 1 1.275 0.153 -2.840 0.00 0.00 +0.000 S BRANCH 25 26 ATOM 26 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.000 C ATOM 27 C LIG 1 0.509 1.402 -5.141 0.00 0.00 +0.000 C ATOM 28 C LIG 1 1.656 2.798 -3.387 0.00 0.00 +0.000 C ENDBRANCH 25 26 ENDBRANCH 3 25 BRANCH 5 29 ATOM 29 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.000 C BRANCH 29 30 ATOM 30 O LIG 1 -3.322 0.368 -0.460 0.00 0.00 +0.000 OA BRANCH 30 31 ATOM 31 SI LIG 1 -4.977 0.445 -0.734 0.00 0.00 +0.000 Si ATOM 32 C LIG 1 -5.907 0.885 0.841 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -5.353 1.768 -2.021 0.00 0.00 +0.000 C BRANCH 31 34 ATOM 34 C LIG 1 -5.635 -1.196 -1.379 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -7.159 -1.105 -1.608 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -5.352 -2.321 -0.358 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -4.951 -1.555 -2.716 0.00 0.00 +0.000 C ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 5 29 BRANCH 6 38 ATOM 38 O LIG 1 -1.337 0.414 2.478 0.00 0.00 +0.000 OA BRANCH 38 39 ATOM 39 C LIG 1 -2.293 -0.364 3.050 0.00 0.00 +0.000 C ATOM 40 O LIG 1 -2.815 -1.350 2.554 0.00 0.00 +0.000 OA BRANCH 39 41 ATOM 41 C LIG 1 -2.640 0.149 4.400 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -1.679 0.814 5.162 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -2.006 1.296 6.429 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -3.292 1.112 6.935 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -4.253 0.447 6.173 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -3.927 -0.035 4.906 0.00 0.00 +0.000 A ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 15 ENDMDL MODEL 4114 REMARK Name = DCSD004711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.333 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.312 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.206 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.243 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.281 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.450 OA BRANCH 7 12 ATOM 8 C LIG 1 -2.760 2.293 4.172 0.00 0.00 +0.078 A ATOM 9 C LIG 1 -2.183 2.226 5.440 0.00 0.00 +0.290 A ATOM 10 C LIG 1 -0.901 1.698 5.596 0.00 0.00 +0.078 A ATOM 11 C LIG 1 -0.197 1.237 4.483 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.142 A ATOM 13 C LIG 1 -2.056 1.833 3.059 0.00 0.00 +0.043 A BRANCH 9 14 ATOM 14 N LIG 1 -2.900 2.694 6.572 0.00 0.00 +0.081 N ATOM 15 O LIG 1 -2.362 2.624 7.704 0.00 0.00 +0.042 OA ATOM 16 O LIG 1 -4.051 3.166 6.411 0.00 0.00 -0.576 OA ENDBRANCH 9 14 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 3 17 ATOM 17 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 17 18 ATOM 18 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.839 3.080 -1.427 0.00 0.00 +0.318 C ATOM 20 O LIG 1 -3.959 3.072 -2.645 0.00 0.00 -0.250 OA ATOM 21 C LIG 1 -4.795 3.760 -0.495 0.00 0.00 +0.121 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 BRANCH 4 22 ATOM 22 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.446 OA BRANCH 22 23 ATOM 23 C LIG 1 1.601 0.766 -3.193 0.00 0.00 +0.318 C ATOM 24 O LIG 1 1.495 -0.399 -3.552 0.00 0.00 -0.250 OA ATOM 25 C LIG 1 2.377 1.807 -3.940 0.00 0.00 +0.121 C ENDBRANCH 22 23 ENDBRANCH 4 22 BRANCH 5 26 ATOM 26 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.444 OA BRANCH 26 27 ATOM 27 C LIG 1 3.318 -1.315 -0.482 0.00 0.00 +0.318 C ATOM 28 O LIG 1 3.763 -0.788 0.529 0.00 0.00 -0.250 OA ATOM 29 C LIG 1 4.093 -2.267 -1.342 0.00 0.00 +0.121 C ENDBRANCH 26 27 ENDBRANCH 5 26 BRANCH 6 30 ATOM 30 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.442 OA BRANCH 30 31 ATOM 31 C LIG 1 1.061 -2.631 2.409 0.00 0.00 +0.318 C ATOM 32 O LIG 1 0.114 -3.365 2.157 0.00 0.00 -0.250 OA ATOM 33 C LIG 1 2.092 -2.921 3.457 0.00 0.00 +0.121 C ENDBRANCH 30 31 ENDBRANCH 6 30 TORSDOF 12 ENDMDL MODEL 4115 REMARK Name = DCSD004712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.282 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.335 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.312 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.206 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.243 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.444 OA BRANCH 7 8 ATOM 8 C LIG 1 3.318 -1.315 -0.482 0.00 0.00 +0.318 C ATOM 9 O LIG 1 3.763 -0.788 0.529 0.00 0.00 -0.250 OA ATOM 10 C LIG 1 4.093 -2.267 -1.342 0.00 0.00 +0.121 C ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.442 OA BRANCH 11 12 ATOM 12 C LIG 1 1.061 -2.631 2.409 0.00 0.00 +0.318 C ATOM 13 O LIG 1 0.114 -3.365 2.157 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 2.092 -2.921 3.457 0.00 0.00 +0.121 C ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 3 15 ATOM 15 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.421 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.876 1.432 3.074 0.00 0.00 +0.319 C ATOM 17 O LIG 1 -2.031 1.125 3.336 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 -0.118 2.522 3.769 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 3 15 BRANCH 5 19 ATOM 19 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 19 20 ATOM 20 O LIG 1 -2.449 0.746 -2.214 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 -3.405 1.114 -3.124 0.00 0.00 +0.318 C ATOM 22 O LIG 1 -3.779 2.257 -3.348 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 -3.943 -0.098 -3.824 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 5 19 BRANCH 6 24 ATOM 24 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.446 OA BRANCH 24 25 ATOM 25 C LIG 1 1.065 1.034 -3.410 0.00 0.00 +0.318 C ATOM 26 O LIG 1 0.489 0.105 -3.960 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 1.909 2.042 -4.130 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 11 ENDMDL MODEL 4116 REMARK Name = DCSD004713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 6 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 9 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.421 C ATOM 17 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.169 N ATOM 19 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 -4.065 -10.202 0.559 0.00 0.00 +0.024 C BRANCH 21 22 ATOM 22 C LIG 1 -4.463 -10.253 2.038 0.00 0.00 +0.002 C BRANCH 22 23 ATOM 23 C LIG 1 -4.278 -11.659 2.613 0.00 0.00 +0.003 C BRANCH 23 24 ATOM 24 C LIG 1 -4.706 -11.720 4.077 0.00 0.00 +0.035 C BRANCH 24 25 ATOM 25 C LIG 1 -4.486 -13.105 4.669 0.00 0.00 +0.182 C BRANCH 25 26 ATOM 26 O LIG 1 -4.915 -13.100 6.024 0.00 0.00 -0.220 OA ATOM 27 H LIG 1 -4.762 -13.994 6.370 0.00 0.00 +0.000 HD ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 10 ENDMDL MODEL 4117 REMARK Name = DCSD004714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.218 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.222 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.196 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.340 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.182 C ATOM 6 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.214 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.771 -1.456 2.050 0.00 0.00 -0.217 OA ATOM 8 H LIG 1 0.262 -2.180 1.655 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 2.852 0.164 0.270 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 6 11 ATOM 11 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.218 OA ATOM 12 H LIG 1 -0.806 1.189 2.712 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 3 13 ATOM 13 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.110 S BRANCH 13 14 ATOM 14 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.050 C ATOM 15 C LIG 1 0.509 1.402 -5.141 0.00 0.00 +0.012 C ATOM 16 C LIG 1 1.656 2.798 -3.387 0.00 0.00 +0.012 C ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 5 17 ATOM 17 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.214 C BRANCH 17 18 ATOM 18 O LIG 1 -2.751 2.577 -0.906 0.00 0.00 -0.218 OA ATOM 19 H LIG 1 -3.698 2.781 -0.989 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 5 17 TORSDOF 7 ENDMDL MODEL 4118 REMARK Name = DCSD004715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.254 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.249 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.206 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.340 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.160 C ATOM 6 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.036 C ATOM 7 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.239 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 1.281 0.759 1.825 0.00 0.00 -0.444 OA BRANCH 8 9 ATOM 9 C LIG 1 1.941 0.454 2.981 0.00 0.00 +0.318 C ATOM 10 O LIG 1 1.976 -0.641 3.526 0.00 0.00 -0.250 OA ATOM 11 C LIG 1 2.637 1.674 3.504 0.00 0.00 +0.121 C ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 12 ATOM 12 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 3.030 -1.927 0.210 0.00 0.00 +0.318 C ATOM 14 O LIG 1 2.368 -2.941 0.383 0.00 0.00 -0.250 OA ATOM 15 C LIG 1 4.526 -1.879 0.290 0.00 0.00 +0.121 C ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 3 16 ATOM 16 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.109 S BRANCH 16 17 ATOM 17 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.050 C ATOM 18 C LIG 1 0.509 1.402 -5.141 0.00 0.00 +0.012 C ATOM 19 C LIG 1 1.656 2.798 -3.387 0.00 0.00 +0.012 C ENDBRANCH 16 17 ENDBRANCH 3 16 BRANCH 7 20 ATOM 20 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 -1.754 -0.600 3.291 0.00 0.00 +0.318 C ATOM 22 O LIG 1 -1.799 -1.788 3.003 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 -2.160 -0.042 4.621 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 7 20 TORSDOF 8 ENDMDL MODEL 4119 REMARK Name = DCSD004716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.806 -0.685 1.839 0.00 0.00 +0.270 C ATOM 2 O LIG 1 0.351 0.041 1.646 0.00 0.00 -0.333 OA ATOM 3 C LIG 1 0.238 1.095 0.681 0.00 0.00 +0.193 C ATOM 4 C LIG 1 -0.275 0.616 -0.711 0.00 0.00 +0.205 C ATOM 5 O LIG 1 0.754 -0.120 -1.431 0.00 0.00 -0.330 OA ATOM 6 C LIG 1 1.978 0.550 -1.546 0.00 0.00 +0.260 C ATOM 7 O LIG 1 2.512 1.443 -0.612 0.00 0.00 -0.325 OA ATOM 8 C LIG 1 -1.468 -0.261 -0.557 0.00 0.00 +0.227 C ATOM 9 C LIG 1 1.571 1.523 0.309 0.00 0.00 +0.170 C ATOM 10 C LIG 1 -1.702 -0.863 0.724 0.00 0.00 +0.250 C ATOM 11 O LIG 1 -2.745 -1.538 0.888 0.00 0.00 -0.214 OA ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 2.861 0.094 -2.572 0.00 0.00 +0.034 A ATOM 13 C LIG 1 4.123 0.425 -2.735 0.00 0.00 +0.001 A ATOM 14 C LIG 1 4.981 -0.019 -3.738 0.00 0.00 -0.000 A ATOM 15 C LIG 1 4.546 -0.792 -4.559 0.00 0.00 -0.000 A ATOM 16 C LIG 1 3.228 -1.235 -4.518 0.00 0.00 -0.000 A ATOM 17 C LIG 1 2.508 -0.831 -3.635 0.00 0.00 +0.001 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 18 C LIG 1 -0.334 -0.839 4.056 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -0.966 -1.444 2.974 0.00 0.00 -0.326 OA ENDBRANCH 1 19 BRANCH 8 20 ATOM 20 O LIG 1 -2.302 -0.450 -1.631 0.00 0.00 -0.444 OA BRANCH 20 21 ATOM 21 C LIG 1 -2.110 -1.634 -2.287 0.00 0.00 +0.341 C ATOM 22 O LIG 1 -1.306 -2.519 -2.038 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 C LIG 1 -3.065 -1.710 -3.398 0.00 0.00 +0.076 A ATOM 24 C LIG 1 -3.168 -2.708 -4.253 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -4.057 -2.801 -5.321 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.825 -1.887 -5.508 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.835 -0.763 -4.687 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -4.053 -0.709 -3.766 0.00 0.00 +0.006 A ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 8 20 TORSDOF 5 ENDMDL MODEL 4120 REMARK Name = DCSD004717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.282 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.335 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.312 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.206 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.243 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.444 OA BRANCH 7 8 ATOM 8 C LIG 1 3.318 -1.315 -0.482 0.00 0.00 +0.318 C ATOM 9 O LIG 1 3.763 -0.788 0.529 0.00 0.00 -0.250 OA ATOM 10 C LIG 1 4.093 -2.267 -1.342 0.00 0.00 +0.121 C ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.442 OA BRANCH 11 12 ATOM 12 C LIG 1 1.061 -2.631 2.409 0.00 0.00 +0.318 C ATOM 13 O LIG 1 0.114 -3.365 2.157 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 2.092 -2.921 3.457 0.00 0.00 +0.121 C ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 3 15 ATOM 15 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.421 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.876 1.432 3.074 0.00 0.00 +0.319 C ATOM 17 O LIG 1 -2.031 1.125 3.336 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 -0.118 2.522 3.769 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 3 15 BRANCH 5 19 ATOM 19 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 19 20 ATOM 20 O LIG 1 -2.449 0.746 -2.214 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 -3.405 1.114 -3.124 0.00 0.00 +0.318 C ATOM 22 O LIG 1 -3.779 2.257 -3.348 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 -3.943 -0.098 -3.824 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 5 19 BRANCH 6 24 ATOM 24 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.446 OA BRANCH 24 25 ATOM 25 C LIG 1 1.065 1.034 -3.410 0.00 0.00 +0.318 C ATOM 26 O LIG 1 0.489 0.105 -3.960 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 1.909 2.042 -4.130 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 11 ENDMDL MODEL 4121 REMARK Name = DCSD004718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.175 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.183 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.196 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.340 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.175 C ATOM 6 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.175 C ENDROOT BRANCH 3 7 ATOM 7 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.083 S BRANCH 7 8 ATOM 8 C LIG 1 0.721 1.610 -3.667 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -0.211 1.514 -4.700 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -0.649 2.665 -5.354 0.00 0.00 -0.004 A ATOM 11 C LIG 1 -0.154 3.913 -4.976 0.00 0.00 -0.022 A ATOM 12 C LIG 1 -0.623 5.145 -5.674 0.00 0.00 +0.031 C ATOM 13 C LIG 1 0.779 4.010 -3.943 0.00 0.00 -0.004 A ATOM 14 C LIG 1 1.216 2.858 -3.289 0.00 0.00 +0.006 A ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 2 15 ATOM 15 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.345 OA BRANCH 15 16 ATOM 16 C LIG 1 2.940 -1.964 0.390 0.00 0.00 +0.169 C BRANCH 16 17 ATOM 17 C LIG 1 4.378 -2.195 0.030 0.00 0.00 +0.007 A ATOM 18 C LIG 1 5.388 -1.811 0.911 0.00 0.00 -0.002 A ATOM 19 C LIG 1 6.725 -2.025 0.577 0.00 0.00 -0.000 A ATOM 20 C LIG 1 7.052 -2.624 -0.640 0.00 0.00 +0.000 A ATOM 21 C LIG 1 6.042 -3.009 -1.522 0.00 0.00 -0.000 A ATOM 22 C LIG 1 4.705 -2.794 -1.187 0.00 0.00 -0.002 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 5 23 ATOM 23 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.175 C BRANCH 23 24 ATOM 24 O LIG 1 -2.736 2.821 -0.510 0.00 0.00 -0.344 OA BRANCH 24 25 ATOM 25 C LIG 1 -4.017 3.390 -0.266 0.00 0.00 +0.149 C BRANCH 25 26 ATOM 26 C LIG 1 -4.043 4.805 -0.867 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -2.906 5.318 -1.492 0.00 0.00 -0.001 A ATOM 28 C LIG 1 -2.930 6.601 -2.038 0.00 0.00 -0.000 A ATOM 29 C LIG 1 -4.090 7.372 -1.959 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -5.227 6.859 -1.334 0.00 0.00 -0.000 A ATOM 31 C LIG 1 -5.203 5.575 -0.788 0.00 0.00 -0.001 A ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -5.008 2.350 -0.804 0.00 0.00 +0.010 A ATOM 33 C LIG 1 -5.477 1.336 0.031 0.00 0.00 -0.001 A ATOM 34 C LIG 1 -6.378 0.390 -0.458 0.00 0.00 -0.000 A ATOM 35 C LIG 1 -6.811 0.458 -1.782 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.342 1.472 -2.617 0.00 0.00 -0.000 A ATOM 37 C LIG 1 -5.441 2.418 -2.128 0.00 0.00 -0.001 A ENDBRANCH 25 32 BRANCH 25 38 ATOM 38 C LIG 1 -4.274 3.642 1.224 0.00 0.00 +0.010 A ATOM 39 C LIG 1 -3.201 3.858 2.090 0.00 0.00 -0.001 A ATOM 40 C LIG 1 -3.434 4.087 3.446 0.00 0.00 -0.000 A ATOM 41 C LIG 1 -4.740 4.099 3.937 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.812 3.883 3.071 0.00 0.00 -0.000 A ATOM 43 C LIG 1 -5.579 3.654 1.715 0.00 0.00 -0.001 A ENDBRANCH 25 38 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 BRANCH 1 44 ATOM 44 O LIG 1 1.281 0.759 1.825 0.00 0.00 -0.346 OA BRANCH 44 45 ATOM 45 C LIG 1 1.179 0.712 3.240 0.00 0.00 +0.169 C BRANCH 45 49 ATOM 46 C LIG 1 4.361 3.023 4.952 0.00 0.00 +0.000 A ATOM 47 C LIG 1 3.140 3.629 4.656 0.00 0.00 -0.000 A ATOM 48 C LIG 1 2.106 2.877 4.099 0.00 0.00 -0.002 A ATOM 49 C LIG 1 2.292 1.520 3.839 0.00 0.00 +0.007 A ATOM 50 C LIG 1 3.513 0.914 4.135 0.00 0.00 -0.002 A ATOM 51 C LIG 1 4.548 1.666 4.691 0.00 0.00 -0.000 A ENDBRANCH 45 49 ENDBRANCH 44 45 ENDBRANCH 1 44 BRANCH 6 52 ATOM 52 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.346 OA BRANCH 52 53 ATOM 53 C LIG 1 -1.565 -0.715 3.305 0.00 0.00 +0.169 C BRANCH 53 54 ATOM 54 C LIG 1 -2.442 -0.312 4.454 0.00 0.00 +0.007 A ATOM 55 C LIG 1 -3.829 -0.405 4.337 0.00 0.00 -0.002 A ATOM 56 C LIG 1 -4.646 -0.030 5.404 0.00 0.00 -0.000 A ATOM 57 C LIG 1 -4.075 0.437 6.588 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -2.689 0.529 6.705 0.00 0.00 -0.000 A ATOM 59 C LIG 1 -1.872 0.155 5.638 0.00 0.00 -0.002 A ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 6 52 TORSDOF 17 ENDMDL MODEL 4122 REMARK Name = DCSD004719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.890 -8.601 10.976 0.00 0.00 +0.220 C ATOM 2 C LIG 1 7.583 -7.659 9.992 0.00 0.00 +0.241 C ATOM 3 C LIG 1 6.663 -6.508 9.584 0.00 0.00 +0.269 C ATOM 4 O LIG 1 6.158 -5.829 10.732 0.00 0.00 -0.328 OA ATOM 5 C LIG 1 5.375 -6.679 11.572 0.00 0.00 +0.151 C ATOM 6 C LIG 1 4.803 -5.806 12.686 0.00 0.00 +0.035 C ATOM 7 C LIG 1 6.235 -7.823 12.119 0.00 0.00 +0.212 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 7.857 -9.494 11.531 0.00 0.00 -0.217 OA ATOM 9 H LIG 1 8.502 -8.941 11.999 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 2 10 ATOM 10 O LIG 1 7.950 -8.409 8.835 0.00 0.00 -0.215 OA ATOM 11 H LIG 1 7.127 -8.765 8.467 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 7 12 ATOM 12 O LIG 1 5.436 -8.731 12.871 0.00 0.00 -0.218 OA ATOM 13 H LIG 1 4.774 -9.089 12.259 0.00 0.00 +0.000 HD ENDBRANCH 7 12 BRANCH 3 14 ATOM 14 O LIG 1 7.421 -5.608 8.787 0.00 0.00 -0.329 OA BRANCH 14 15 ATOM 15 C LIG 1 6.583 -4.776 7.998 0.00 0.00 +0.145 C BRANCH 15 16 ATOM 16 C LIG 1 7.432 -3.824 7.165 0.00 0.00 +0.032 C BRANCH 16 17 ATOM 17 C LIG 1 6.578 -2.913 6.276 0.00 0.00 +0.003 C BRANCH 17 18 ATOM 18 C LIG 1 7.455 -1.986 5.431 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 C LIG 1 6.650 -1.033 4.542 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 7.527 -0.090 3.715 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 6.722 0.873 2.835 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C LIG 1 7.542 1.784 1.915 0.00 0.00 +0.000 C BRANCH 22 23 ATOM 23 C LIG 1 6.685 2.762 1.106 0.00 0.00 +0.000 C BRANCH 23 24 ATOM 24 C LIG 1 7.510 3.731 0.254 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 C LIG 1 6.658 4.727 -0.535 0.00 0.00 +0.000 C ATOM 26 C LIG 1 7.521 5.614 -1.420 0.00 0.00 +0.000 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 3 14 TORSDOF 15 ENDMDL MODEL 4123 REMARK Name = DCSD004720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.759 0.082 -2.955 0.00 0.00 +0.035 C ATOM 2 C LIG 1 1.045 0.450 -1.636 0.00 0.00 +0.149 C ATOM 3 O LIG 1 -0.134 1.150 -1.806 0.00 0.00 -0.343 OA ATOM 4 C LIG 1 -0.942 1.471 -0.734 0.00 0.00 +0.185 C ATOM 5 C LIG 1 -0.762 0.779 0.573 0.00 0.00 +0.199 C ATOM 6 O LIG 1 -1.450 -0.479 0.548 0.00 0.00 -0.338 OA ATOM 7 C LIG 1 -0.712 -1.351 1.416 0.00 0.00 +0.187 C ATOM 8 O LIG 1 0.559 -0.754 1.719 0.00 0.00 -0.338 OA ATOM 9 C LIG 1 -0.484 -2.701 0.695 0.00 0.00 +0.061 C ATOM 10 C LIG 1 -1.501 -1.549 2.733 0.00 0.00 +0.061 C ATOM 11 C LIG 1 0.676 0.422 0.902 0.00 0.00 +0.195 C ATOM 12 C LIG 1 1.511 0.140 -0.310 0.00 0.00 +0.202 C ATOM 13 O LIG 1 2.709 -0.196 -0.149 0.00 0.00 -0.218 OA ENDROOT BRANCH 4 14 ATOM 14 S LIG 1 -2.273 2.538 -0.995 0.00 0.00 -0.111 S BRANCH 14 15 ATOM 15 C LIG 1 -1.640 3.419 -2.330 0.00 0.00 +0.050 C ATOM 16 C LIG 1 -2.075 3.081 -3.757 0.00 0.00 +0.012 C ATOM 17 C LIG 1 -0.635 4.549 -2.106 0.00 0.00 +0.012 C ENDBRANCH 14 15 ENDBRANCH 4 14 TORSDOF 2 ENDMDL MODEL 4124 REMARK Name = DCSD004721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.200 C ATOM 2 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.339 OA ATOM 3 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.182 C ATOM 4 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.214 C ATOM 5 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.218 C ATOM 6 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.222 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 -0.806 1.189 2.712 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 0.771 -1.456 2.050 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 0.262 -2.180 1.655 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.217 OA ATOM 12 H LIG 1 2.852 0.164 0.270 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.083 S BRANCH 13 19 ATOM 14 C LIG 1 0.779 4.010 -3.943 0.00 0.00 -0.004 A ATOM 15 C LIG 1 -0.154 3.913 -4.976 0.00 0.00 -0.022 A ATOM 16 C LIG 1 -0.623 5.145 -5.674 0.00 0.00 +0.031 C ATOM 17 C LIG 1 -0.649 2.665 -5.354 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -0.211 1.514 -4.700 0.00 0.00 +0.006 A ATOM 19 C LIG 1 0.721 1.610 -3.667 0.00 0.00 +0.028 A ATOM 20 C LIG 1 1.216 2.858 -3.289 0.00 0.00 +0.006 A ENDBRANCH 13 19 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.214 C BRANCH 21 22 ATOM 22 O LIG 1 -2.751 2.577 -0.906 0.00 0.00 -0.218 OA ATOM 23 H LIG 1 -3.698 2.781 -0.989 0.00 0.00 +0.000 HD ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 7 ENDMDL MODEL 4125 REMARK Name = DCSD004722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.178 -5.368 2.009 0.00 0.00 +0.281 C ATOM 2 O LIG 1 -2.219 -5.598 3.416 0.00 0.00 -0.323 OA ATOM 3 C LIG 1 -1.706 -6.882 3.777 0.00 0.00 +0.205 C ATOM 4 C LIG 1 -0.229 -6.992 3.386 0.00 0.00 +0.243 C ATOM 5 C LIG 1 -0.040 -6.704 1.896 0.00 0.00 +0.256 C ATOM 6 C LIG 1 -0.740 -5.408 1.492 0.00 0.00 +0.268 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.712 -4.077 1.716 0.00 0.00 -0.323 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.131 -4.090 1.734 0.00 0.00 +0.171 C BRANCH 8 10 ATOM 9 C LIG 1 -5.410 -2.426 0.377 0.00 0.00 -0.002 C ATOM 10 C LIG 1 -4.626 -2.717 1.421 0.00 0.00 +0.006 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 11 ATOM 11 C LIG 1 -1.918 -7.045 5.279 0.00 0.00 +0.242 C BRANCH 11 12 ATOM 12 O LIG 1 -1.188 -6.033 5.949 0.00 0.00 -0.446 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.271 -6.038 7.317 0.00 0.00 +0.318 C ATOM 14 O LIG 1 -1.914 -6.830 7.993 0.00 0.00 -0.250 OA ATOM 15 C LIG 1 -0.453 -4.919 7.887 0.00 0.00 +0.121 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 4 16 ATOM 16 O LIG 1 0.258 -8.306 3.648 0.00 0.00 -0.446 OA BRANCH 16 17 ATOM 17 C LIG 1 1.590 -8.397 3.937 0.00 0.00 +0.318 C ATOM 18 O LIG 1 2.383 -7.466 3.988 0.00 0.00 -0.250 OA ATOM 19 C LIG 1 1.958 -9.828 4.188 0.00 0.00 +0.121 C ENDBRANCH 16 17 ENDBRANCH 4 16 BRANCH 5 20 ATOM 20 O LIG 1 -0.595 -7.790 1.151 0.00 0.00 -0.444 OA BRANCH 20 21 ATOM 21 C LIG 1 0.283 -8.471 0.360 0.00 0.00 +0.318 C ATOM 22 O LIG 1 1.478 -8.238 0.237 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 -0.434 -9.574 -0.356 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 5 20 BRANCH 6 24 ATOM 24 O LIG 1 -0.744 -5.325 0.067 0.00 0.00 -0.443 OA BRANCH 24 25 ATOM 25 C LIG 1 0.349 -4.728 -0.492 0.00 0.00 +0.318 C ATOM 26 O LIG 1 1.310 -4.269 0.110 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 0.208 -4.713 -1.984 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 12 ENDMDL MODEL 4126 REMARK Name = DCSD004723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.309 0.089 1.222 0.00 0.00 +0.256 C ATOM 2 C LIG 1 0.043 -1.256 0.576 0.00 0.00 +0.271 C ATOM 3 C LIG 1 -0.294 -1.260 -0.936 0.00 0.00 +0.313 C ATOM 4 O LIG 1 0.349 -0.133 -1.559 0.00 0.00 -0.324 OA ATOM 5 C LIG 1 -0.099 1.127 -1.057 0.00 0.00 +0.162 C ATOM 6 C LIG 1 0.560 2.216 -1.898 0.00 0.00 +0.036 C ATOM 7 O LIG 1 0.232 -2.350 -1.470 0.00 0.00 -0.186 OA ATOM 8 C LIG 1 0.263 1.260 0.423 0.00 0.00 +0.239 C ENDROOT BRANCH 1 9 ATOM 9 O LIG 1 0.242 0.101 2.541 0.00 0.00 -0.444 OA BRANCH 9 10 ATOM 10 C LIG 1 -0.459 0.823 3.463 0.00 0.00 +0.318 C ATOM 11 O LIG 1 -1.492 1.446 3.264 0.00 0.00 -0.250 OA ATOM 12 C LIG 1 0.231 0.745 4.792 0.00 0.00 +0.121 C ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 2 13 ATOM 13 O LIG 1 -0.715 -2.276 1.234 0.00 0.00 -0.443 OA BRANCH 13 14 ATOM 14 C LIG 1 -0.142 -2.803 2.353 0.00 0.00 +0.318 C ATOM 15 O LIG 1 0.939 -2.488 2.833 0.00 0.00 -0.250 OA ATOM 16 C LIG 1 -1.043 -3.851 2.933 0.00 0.00 +0.121 C ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 8 17 ATOM 17 O LIG 1 -0.270 2.483 0.923 0.00 0.00 -0.446 OA BRANCH 17 18 ATOM 18 C LIG 1 0.644 3.368 1.419 0.00 0.00 +0.318 C ATOM 19 O LIG 1 1.855 3.203 1.471 0.00 0.00 -0.250 OA ATOM 20 C LIG 1 -0.056 4.601 1.905 0.00 0.00 +0.121 C ENDBRANCH 17 18 ENDBRANCH 8 17 TORSDOF 6 ENDMDL MODEL 4127 REMARK Name = DCSD004726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.209 C ATOM 2 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.341 OA ATOM 3 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.149 C ATOM 4 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.035 C ATOM 5 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.213 C ATOM 6 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.228 C ATOM 7 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.239 C ENDROOT BRANCH 5 8 ATOM 8 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.218 OA ATOM 9 H LIG 1 -0.806 1.189 2.712 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 6 10 ATOM 10 O LIG 1 0.771 -1.456 2.050 0.00 0.00 -0.216 OA ATOM 11 H LIG 1 0.262 -2.180 1.655 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 1 12 ATOM 12 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.081 S BRANCH 12 16 ATOM 13 C LIG 1 -0.152 3.914 -4.976 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.648 2.666 -5.355 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -0.211 1.514 -4.701 0.00 0.00 +0.006 A ATOM 16 C LIG 1 0.721 1.610 -3.667 0.00 0.00 +0.028 A ATOM 17 C LIG 1 1.216 2.858 -3.288 0.00 0.00 +0.006 A ATOM 18 C LIG 1 0.779 4.010 -3.943 0.00 0.00 +0.001 A ENDBRANCH 12 16 ENDBRANCH 1 12 BRANCH 7 19 ATOM 19 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.446 OA BRANCH 19 20 ATOM 20 C LIG 1 3.030 -1.927 0.210 0.00 0.00 +0.318 C ATOM 21 O LIG 1 2.368 -2.941 0.383 0.00 0.00 -0.250 OA ATOM 22 C LIG 1 4.526 -1.879 0.290 0.00 0.00 +0.121 C ENDBRANCH 19 20 ENDBRANCH 7 19 TORSDOF 6 ENDMDL MODEL 4128 REMARK Name = DCSD004727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.813 -0.780 -1.866 0.00 0.00 +0.242 C ATOM 2 C LIG 1 -0.223 -1.866 -2.163 0.00 0.00 +0.257 C ATOM 3 C LIG 1 -0.060 -3.077 -1.235 0.00 0.00 +0.282 C ATOM 4 C LIG 1 0.108 -2.667 0.232 0.00 0.00 +0.335 C ATOM 5 O LIG 1 1.138 -1.685 0.378 0.00 0.00 -0.314 OA ATOM 6 C LIG 1 0.907 -0.491 -0.371 0.00 0.00 +0.193 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.100 -1.192 -2.320 0.00 0.00 -0.446 OA BRANCH 7 8 ATOM 8 C LIG 1 2.409 -0.858 -3.609 0.00 0.00 +0.318 C ATOM 9 O LIG 1 1.690 -0.249 -4.389 0.00 0.00 -0.250 OA ATOM 10 C LIG 1 3.784 -1.352 -3.946 0.00 0.00 +0.121 C ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 O LIG 1 -1.521 -1.302 -1.992 0.00 0.00 -0.444 OA BRANCH 11 12 ATOM 12 C LIG 1 -2.496 -1.810 -2.800 0.00 0.00 +0.318 C ATOM 13 O LIG 1 -2.355 -2.689 -3.640 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 -3.798 -1.128 -2.510 0.00 0.00 +0.121 C ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 3 15 ATOM 15 O LIG 1 1.095 -3.822 -1.618 0.00 0.00 -0.442 OA BRANCH 15 16 ATOM 16 C LIG 1 0.886 -4.794 -2.553 0.00 0.00 +0.318 C ATOM 17 O LIG 1 -0.183 -5.076 -3.078 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 2.179 -5.489 -2.857 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 3 15 BRANCH 4 19 ATOM 19 O LIG 1 -1.139 -2.223 0.758 0.00 0.00 -0.418 OA BRANCH 19 20 ATOM 20 C LIG 1 -1.139 -1.869 2.083 0.00 0.00 +0.362 C ATOM 21 O LIG 1 -0.155 -1.915 2.811 0.00 0.00 -0.246 OA BRANCH 20 22 ATOM 22 C LIG 1 -2.518 -1.420 2.519 0.00 0.00 +0.288 C ATOM 23 CL LIG 1 -3.655 -2.763 2.280 0.00 0.00 -0.072 Cl ATOM 24 CL LIG 1 -2.988 -0.007 1.549 0.00 0.00 -0.072 Cl ATOM 25 CL LIG 1 -2.483 -0.971 4.241 0.00 0.00 -0.072 Cl ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 9 ENDMDL MODEL 4129 REMARK Name = DCSD004728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.282 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.335 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.312 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.206 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.243 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.444 OA BRANCH 7 8 ATOM 8 C LIG 1 3.318 -1.315 -0.482 0.00 0.00 +0.318 C ATOM 9 O LIG 1 3.763 -0.788 0.529 0.00 0.00 -0.250 OA ATOM 10 C LIG 1 4.093 -2.267 -1.342 0.00 0.00 +0.121 C ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.442 OA BRANCH 11 12 ATOM 12 C LIG 1 1.061 -2.631 2.409 0.00 0.00 +0.318 C ATOM 13 O LIG 1 0.114 -3.365 2.157 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 2.092 -2.921 3.457 0.00 0.00 +0.121 C ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 3 15 ATOM 15 O LIG 1 -1.446 -1.056 2.238 0.00 0.00 -0.418 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.500 -0.464 2.885 0.00 0.00 +0.362 C ATOM 17 O LIG 1 -2.809 0.716 2.769 0.00 0.00 -0.246 OA BRANCH 16 18 ATOM 18 C LIG 1 -3.224 -1.466 3.760 0.00 0.00 +0.288 C ATOM 19 CL LIG 1 -2.083 -2.093 4.969 0.00 0.00 -0.072 Cl ATOM 20 CL LIG 1 -3.845 -2.774 2.732 0.00 0.00 -0.072 Cl ATOM 21 CL LIG 1 -4.582 -0.666 4.586 0.00 0.00 -0.072 Cl ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 3 15 BRANCH 5 22 ATOM 22 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 22 23 ATOM 23 O LIG 1 -2.449 0.746 -2.214 0.00 0.00 -0.446 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.405 1.114 -3.124 0.00 0.00 +0.318 C ATOM 25 O LIG 1 -3.779 2.257 -3.348 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 -3.943 -0.098 -3.824 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 5 22 BRANCH 6 27 ATOM 27 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.446 OA BRANCH 27 28 ATOM 28 C LIG 1 1.065 1.034 -3.410 0.00 0.00 +0.318 C ATOM 29 O LIG 1 0.489 0.105 -3.960 0.00 0.00 -0.250 OA ATOM 30 C LIG 1 1.909 2.042 -4.130 0.00 0.00 +0.121 C ENDBRANCH 27 28 ENDBRANCH 6 27 TORSDOF 12 ENDMDL MODEL 4130 REMARK Name = DCSD004729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.178 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.185 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.192 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.340 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.179 C ATOM 6 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.177 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.771 -1.456 2.050 0.00 0.00 -0.324 OA BRANCH 7 8 ATOM 8 C LIG 1 0.764 -1.114 3.435 0.00 0.00 +0.294 C BRANCH 8 9 ATOM 9 O LIG 1 1.345 -2.103 4.283 0.00 0.00 -0.324 OA ATOM 10 C LIG 1 0.687 -3.359 4.175 0.00 0.00 +0.177 C ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.323 OA BRANCH 11 12 ATOM 12 C LIG 1 2.959 -1.965 0.392 0.00 0.00 +0.294 C BRANCH 12 13 ATOM 13 O LIG 1 4.305 -2.302 0.058 0.00 0.00 -0.324 OA ATOM 14 C LIG 1 5.242 -1.393 0.620 0.00 0.00 +0.177 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 3 15 ATOM 15 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.110 S BRANCH 15 16 ATOM 16 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.060 C ATOM 17 C LIG 1 0.991 1.619 -5.133 0.00 0.00 +0.013 C ENDBRANCH 15 16 ENDBRANCH 3 15 BRANCH 5 18 ATOM 18 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.214 C BRANCH 18 19 ATOM 19 O LIG 1 -2.805 2.217 -1.197 0.00 0.00 -0.218 OA ATOM 20 H LIG 1 -3.751 2.428 -1.274 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 5 18 BRANCH 6 21 ATOM 21 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.324 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.749 0.305 2.640 0.00 0.00 +0.294 C BRANCH 22 23 ATOM 23 O LIG 1 -3.175 0.195 3.998 0.00 0.00 -0.324 OA ATOM 24 C LIG 1 -2.811 1.332 4.770 0.00 0.00 +0.177 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 13 ENDMDL MODEL 4131 REMARK Name = DCSD004730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.719 0.122 -0.414 0.00 0.00 +0.247 C ATOM 2 C LIG 1 -0.992 -0.575 -1.750 0.00 0.00 +0.241 C ATOM 3 C LIG 1 -0.013 -1.731 -1.967 0.00 0.00 +0.206 C ATOM 4 O LIG 1 1.332 -1.256 -1.887 0.00 0.00 -0.314 OA ATOM 5 C LIG 1 1.654 -0.728 -0.600 0.00 0.00 +0.324 C ATOM 6 C LIG 1 0.763 0.470 -0.262 0.00 0.00 +0.300 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 1.078 1.569 -1.187 0.00 0.00 +0.098 NA ATOM 8 N LIG 1 1.974 2.341 -0.809 0.00 0.00 -0.014 NA ATOM 9 N LIG 1 2.869 3.119 -0.440 0.00 0.00 -0.328 NA ATOM 10 H LIG 1 3.245 2.851 0.476 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 1 11 ATOM 11 O LIG 1 -1.477 1.332 -0.357 0.00 0.00 -0.446 OA BRANCH 11 12 ATOM 12 C LIG 1 -1.876 1.717 0.889 0.00 0.00 +0.318 C ATOM 13 O LIG 1 -1.647 1.130 1.938 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 -2.655 2.994 0.796 0.00 0.00 +0.121 C ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 2 15 ATOM 15 O LIG 1 -2.334 -1.054 -1.730 0.00 0.00 -0.446 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.285 -0.168 -2.149 0.00 0.00 +0.318 C ATOM 17 O LIG 1 -3.087 0.978 -2.531 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 -4.639 -0.806 -2.075 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 5 19 ATOM 19 O LIG 1 1.441 -1.730 0.392 0.00 0.00 -0.419 OA BRANCH 19 20 ATOM 20 C LIG 1 2.426 -2.677 0.510 0.00 0.00 +0.362 C ATOM 21 O LIG 1 3.445 -2.703 -0.171 0.00 0.00 -0.246 OA BRANCH 20 22 ATOM 22 C LIG 1 2.083 -3.680 1.591 0.00 0.00 +0.288 C ATOM 23 CL LIG 1 0.560 -4.484 1.155 0.00 0.00 -0.072 Cl ATOM 24 CL LIG 1 1.928 -2.819 3.136 0.00 0.00 -0.072 Cl ATOM 25 CL LIG 1 3.379 -4.892 1.715 0.00 0.00 -0.072 Cl ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 5 19 BRANCH 3 26 ATOM 26 C LIG 1 -0.181 -2.379 -3.338 0.00 0.00 +0.242 C BRANCH 26 27 ATOM 27 O LIG 1 0.764 -3.426 -3.461 0.00 0.00 -0.446 OA BRANCH 27 28 ATOM 28 C LIG 1 0.747 -4.116 -4.644 0.00 0.00 +0.318 C ATOM 29 O LIG 1 -0.005 -3.905 -5.586 0.00 0.00 -0.250 OA ATOM 30 C LIG 1 1.795 -5.187 -4.631 0.00 0.00 +0.121 C ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 11 ENDMDL MODEL 4132 REMARK Name = DCSD004731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.175 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.182 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.192 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.340 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.179 C ATOM 6 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.175 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.281 0.759 1.825 0.00 0.00 -0.346 OA BRANCH 7 8 ATOM 8 C LIG 1 1.179 0.712 3.240 0.00 0.00 +0.169 C BRANCH 8 12 ATOM 9 C LIG 1 4.361 3.023 4.952 0.00 0.00 +0.000 A ATOM 10 C LIG 1 3.140 3.629 4.656 0.00 0.00 -0.000 A ATOM 11 C LIG 1 2.106 2.877 4.099 0.00 0.00 -0.002 A ATOM 12 C LIG 1 2.292 1.520 3.839 0.00 0.00 +0.007 A ATOM 13 C LIG 1 3.513 0.914 4.135 0.00 0.00 -0.002 A ATOM 14 C LIG 1 4.548 1.666 4.691 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 15 ATOM 15 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.345 OA BRANCH 15 16 ATOM 16 C LIG 1 2.940 -1.964 0.390 0.00 0.00 +0.169 C BRANCH 16 17 ATOM 17 C LIG 1 4.378 -2.195 0.030 0.00 0.00 +0.007 A ATOM 18 C LIG 1 5.388 -1.811 0.911 0.00 0.00 -0.002 A ATOM 19 C LIG 1 6.725 -2.025 0.577 0.00 0.00 -0.000 A ATOM 20 C LIG 1 7.052 -2.624 -0.640 0.00 0.00 +0.000 A ATOM 21 C LIG 1 6.042 -3.009 -1.522 0.00 0.00 -0.000 A ATOM 22 C LIG 1 4.705 -2.794 -1.187 0.00 0.00 -0.002 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 3 23 ATOM 23 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.110 S BRANCH 23 24 ATOM 24 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.060 C ATOM 25 C LIG 1 0.991 1.619 -5.133 0.00 0.00 +0.013 C ENDBRANCH 23 24 ENDBRANCH 3 23 BRANCH 5 26 ATOM 26 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.214 C BRANCH 26 27 ATOM 27 O LIG 1 -2.751 2.577 -0.906 0.00 0.00 -0.218 OA ATOM 28 H LIG 1 -3.698 2.781 -0.989 0.00 0.00 +0.000 HD ENDBRANCH 26 27 ENDBRANCH 5 26 BRANCH 6 29 ATOM 29 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.346 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.565 -0.715 3.305 0.00 0.00 +0.169 C BRANCH 30 31 ATOM 31 C LIG 1 -2.001 -0.248 4.663 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -2.708 0.947 4.794 0.00 0.00 -0.002 A ATOM 33 C LIG 1 -3.114 1.382 6.056 0.00 0.00 -0.000 A ATOM 34 C LIG 1 -2.813 0.622 7.186 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.106 -0.573 7.054 0.00 0.00 -0.000 A ATOM 36 C LIG 1 -1.700 -1.008 5.793 0.00 0.00 -0.002 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 TORSDOF 13 ENDMDL MODEL 4133 REMARK Name = DCSD004732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.245 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.249 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.206 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.337 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.194 C ATOM 6 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.226 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.216 OA ATOM 8 H LIG 1 -0.806 1.189 2.712 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 1 9 ATOM 9 O LIG 1 0.771 -1.456 2.050 0.00 0.00 -0.443 OA BRANCH 9 10 ATOM 10 C LIG 1 1.949 -1.498 2.728 0.00 0.00 +0.341 C ATOM 11 O LIG 1 2.836 -0.659 2.683 0.00 0.00 -0.245 OA BRANCH 10 15 ATOM 12 C LIG 1 2.191 -5.038 5.111 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.950 -4.458 4.848 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.871 -3.303 4.070 0.00 0.00 +0.006 A ATOM 15 C LIG 1 2.033 -2.728 3.555 0.00 0.00 +0.076 A ATOM 16 C LIG 1 3.274 -3.308 3.818 0.00 0.00 +0.006 A ATOM 17 C LIG 1 3.353 -4.464 4.596 0.00 0.00 +0.000 A ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 2 18 ATOM 18 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.442 OA BRANCH 18 19 ATOM 19 C LIG 1 3.083 -1.885 -0.421 0.00 0.00 +0.341 C ATOM 20 O LIG 1 2.469 -2.869 -0.804 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 C LIG 1 4.560 -1.857 -0.267 0.00 0.00 +0.076 A ATOM 22 C LIG 1 5.257 -0.662 -0.446 0.00 0.00 +0.006 A ATOM 23 C LIG 1 6.644 -0.636 -0.300 0.00 0.00 +0.000 A ATOM 24 C LIG 1 7.334 -1.804 0.023 0.00 0.00 +0.000 A ATOM 25 C LIG 1 6.637 -2.999 0.202 0.00 0.00 +0.000 A ATOM 26 C LIG 1 5.250 -3.025 0.057 0.00 0.00 +0.006 A ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 2 18 BRANCH 3 27 ATOM 27 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.108 S BRANCH 27 28 ATOM 28 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.060 C ATOM 29 C LIG 1 0.991 1.619 -5.133 0.00 0.00 +0.013 C ENDBRANCH 27 28 ENDBRANCH 3 27 BRANCH 5 30 ATOM 30 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.241 C BRANCH 30 31 ATOM 31 O LIG 1 -2.751 2.577 -0.906 0.00 0.00 -0.443 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.016 3.017 -1.164 0.00 0.00 +0.341 C ATOM 33 O LIG 1 -5.041 2.573 -0.670 0.00 0.00 -0.245 OA BRANCH 32 34 ATOM 34 C LIG 1 -4.002 4.131 -2.146 0.00 0.00 +0.076 A ATOM 35 C LIG 1 -2.790 4.585 -2.668 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -2.776 5.631 -3.590 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.974 6.223 -3.991 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.186 5.769 -3.469 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.199 4.723 -2.547 0.00 0.00 +0.006 A ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 13 ENDMDL MODEL 4134 REMARK Name = DCSD004733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.188 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.235 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.205 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.339 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.175 C ATOM 6 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.176 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.771 -1.456 2.050 0.00 0.00 -0.345 OA BRANCH 7 8 ATOM 8 C LIG 1 2.115 -1.542 2.498 0.00 0.00 +0.169 C BRANCH 8 12 ATOM 9 C LIG 1 2.276 -4.045 5.978 0.00 0.00 +0.000 A ATOM 10 C LIG 1 2.422 -4.605 4.709 0.00 0.00 -0.000 A ATOM 11 C LIG 1 2.370 -3.791 3.577 0.00 0.00 -0.002 A ATOM 12 C LIG 1 2.172 -2.417 3.715 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.026 -1.857 4.984 0.00 0.00 -0.002 A ATOM 14 C LIG 1 2.078 -2.671 6.116 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 15 ATOM 15 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.446 OA BRANCH 15 16 ATOM 16 C LIG 1 3.144 -1.545 -0.955 0.00 0.00 +0.318 C ATOM 17 O LIG 1 2.581 -2.224 -1.802 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 4.625 -1.544 -0.729 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 3 19 ATOM 19 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.108 S BRANCH 19 20 ATOM 20 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.060 C ATOM 21 C LIG 1 0.991 1.619 -5.133 0.00 0.00 +0.013 C ENDBRANCH 19 20 ENDBRANCH 3 19 BRANCH 5 22 ATOM 22 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.175 C BRANCH 22 23 ATOM 23 O LIG 1 -3.145 1.898 1.282 0.00 0.00 -0.346 OA BRANCH 23 24 ATOM 24 C LIG 1 -4.525 2.240 1.210 0.00 0.00 +0.169 C BRANCH 24 25 ATOM 25 C LIG 1 -5.002 2.640 2.575 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -4.117 3.229 3.478 0.00 0.00 -0.002 A ATOM 27 C LIG 1 -4.560 3.601 4.747 0.00 0.00 -0.000 A ATOM 28 C LIG 1 -5.888 3.382 5.114 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.773 2.792 4.212 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -6.330 2.421 2.942 0.00 0.00 -0.002 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 5 22 BRANCH 6 31 ATOM 31 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.346 OA BRANCH 31 32 ATOM 32 C LIG 1 -1.565 -0.715 3.305 0.00 0.00 +0.169 C BRANCH 32 33 ATOM 33 C LIG 1 -2.442 -0.312 4.454 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -3.829 -0.405 4.337 0.00 0.00 -0.002 A ATOM 35 C LIG 1 -4.646 -0.030 5.404 0.00 0.00 -0.000 A ATOM 36 C LIG 1 -4.075 0.437 6.588 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.689 0.529 6.705 0.00 0.00 -0.000 A ATOM 38 C LIG 1 -1.872 0.155 5.638 0.00 0.00 -0.002 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 14 ENDMDL MODEL 4135 REMARK Name = DCSD004734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.734 0.802 0.698 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 2.300 1.333 -0.500 0.00 0.00 +0.000 OA ATOM 3 H LIG 1 3.073 0.785 -0.704 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 1.337 -0.667 0.428 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 0.250 -0.812 -0.610 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -0.955 -1.381 -0.431 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 -1.996 -1.508 -1.525 0.00 0.00 +0.000 C ATOM 8 O LIG 1 -3.126 -1.047 -1.019 0.00 0.00 +0.000 OA BRANCH 7 9 ATOM 9 O LIG 1 -2.124 -2.924 -1.776 0.00 0.00 +0.000 OA BRANCH 9 10 ATOM 10 C LIG 1 -2.698 -3.218 -3.046 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.787 -4.721 -3.210 0.00 0.00 +0.000 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 4 5 BRANCH 4 12 ATOM 12 O LIG 1 0.969 -1.302 1.649 0.00 0.00 +0.000 OA ATOM 13 H LIG 1 1.708 -1.169 2.263 0.00 0.00 +0.000 HD ENDBRANCH 4 12 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C LIG 1 0.586 1.709 1.193 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 O LIG 1 0.043 1.200 2.410 0.00 0.00 +0.000 OA ATOM 16 H LIG 1 -0.713 1.764 2.631 0.00 0.00 +0.000 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 1.010 3.157 1.456 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 O LIG 1 2.008 3.205 2.468 0.00 0.00 +0.000 OA BRANCH 18 19 ATOM 19 SI LIG 1 2.640 4.685 2.938 0.00 0.00 +0.000 Si ATOM 20 C LIG 1 3.442 5.576 1.488 0.00 0.00 +0.000 C ATOM 21 C LIG 1 1.260 5.783 3.604 0.00 0.00 +0.000 C BRANCH 19 22 ATOM 22 C LIG 1 3.924 4.477 4.297 0.00 0.00 +0.000 C ATOM 23 C LIG 1 4.497 5.853 4.703 0.00 0.00 +0.000 C ATOM 24 C LIG 1 5.082 3.582 3.803 0.00 0.00 +0.000 C ATOM 25 C LIG 1 3.283 3.819 5.539 0.00 0.00 +0.000 C ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 1 14 TORSDOF 13 ENDMDL MODEL 4136 REMARK Name = DCSD004736 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.446 -1.488 6.203 0.00 0.00 +0.192 C ATOM 2 C LIG 1 -2.939 -1.552 6.540 0.00 0.00 +0.192 C ATOM 3 O LIG 1 -3.437 -0.245 6.835 0.00 0.00 -0.324 OA ATOM 4 C LIG 1 -3.333 0.643 5.724 0.00 0.00 +0.281 C ATOM 5 C LIG 1 -1.874 0.832 5.310 0.00 0.00 +0.267 C ATOM 6 C LIG 1 -1.192 -0.511 5.054 0.00 0.00 +0.243 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 0.217 -0.307 4.936 0.00 0.00 -0.446 OA BRANCH 7 8 ATOM 8 C LIG 1 0.768 -0.677 3.744 0.00 0.00 +0.318 C ATOM 9 O LIG 1 0.173 -1.158 2.789 0.00 0.00 -0.250 OA ATOM 10 C LIG 1 2.242 -0.406 3.764 0.00 0.00 +0.121 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 2 11 ATOM 11 C LIG 1 -3.217 -2.425 7.760 0.00 0.00 +0.240 C BRANCH 11 12 ATOM 12 O LIG 1 -4.611 -2.422 8.008 0.00 0.00 -0.446 OA BRANCH 12 13 ATOM 13 C LIG 1 -5.033 -3.164 9.079 0.00 0.00 +0.318 C ATOM 14 O LIG 1 -4.316 -3.818 9.825 0.00 0.00 -0.250 OA ATOM 15 C LIG 1 -6.522 -3.067 9.220 0.00 0.00 +0.121 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 1 16 ATOM 16 O LIG 1 -0.972 -2.766 5.807 0.00 0.00 -0.324 OA BRANCH 16 19 ATOM 17 C LIG 1 0.145 -5.412 6.458 0.00 0.00 +0.256 C ATOM 18 C LIG 1 0.839 -4.316 5.651 0.00 0.00 +0.268 C ATOM 19 C LIG 1 0.411 -2.926 6.120 0.00 0.00 +0.281 C ATOM 20 O LIG 1 0.608 -2.780 7.526 0.00 0.00 -0.323 OA ATOM 21 C LIG 1 -0.167 -3.708 8.287 0.00 0.00 +0.205 C ATOM 22 C LIG 1 0.254 -5.145 7.960 0.00 0.00 +0.243 C BRANCH 22 23 ATOM 23 O LIG 1 -0.587 -6.075 8.637 0.00 0.00 -0.446 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.013 -7.276 8.946 0.00 0.00 +0.318 C ATOM 25 O LIG 1 1.137 -7.612 8.696 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 -1.008 -8.147 9.651 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 22 23 BRANCH 17 27 ATOM 27 O LIG 1 0.766 -6.668 6.176 0.00 0.00 -0.444 OA BRANCH 27 28 ATOM 28 C LIG 1 0.234 -7.365 5.130 0.00 0.00 +0.318 C ATOM 29 O LIG 1 -0.707 -7.016 4.430 0.00 0.00 -0.250 OA ATOM 30 C LIG 1 0.981 -8.652 4.951 0.00 0.00 +0.121 C ENDBRANCH 27 28 ENDBRANCH 17 27 BRANCH 21 31 ATOM 31 C LIG 1 0.042 -3.368 9.759 0.00 0.00 +0.242 C BRANCH 31 32 ATOM 32 O LIG 1 -0.359 -2.026 9.973 0.00 0.00 -0.446 OA BRANCH 32 33 ATOM 33 C LIG 1 -0.234 -1.559 11.255 0.00 0.00 +0.318 C ATOM 34 O LIG 1 0.189 -2.194 12.211 0.00 0.00 -0.250 OA ATOM 35 C LIG 1 -0.692 -0.134 11.330 0.00 0.00 +0.121 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 21 31 BRANCH 18 36 ATOM 36 O LIG 1 0.492 -4.483 4.277 0.00 0.00 -0.443 OA BRANCH 36 37 ATOM 37 C LIG 1 1.446 -4.102 3.377 0.00 0.00 +0.318 C ATOM 38 O LIG 1 2.547 -3.641 3.642 0.00 0.00 -0.250 OA ATOM 39 C LIG 1 0.946 -4.333 1.983 0.00 0.00 +0.121 C ENDBRANCH 36 37 ENDBRANCH 18 36 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 5 40 ATOM 40 O LIG 1 -1.815 1.602 4.110 0.00 0.00 -0.443 OA BRANCH 40 41 ATOM 41 C LIG 1 -0.698 2.373 3.959 0.00 0.00 +0.318 C ATOM 42 O LIG 1 0.235 2.458 4.746 0.00 0.00 -0.250 OA ATOM 43 C LIG 1 -0.773 3.120 2.662 0.00 0.00 +0.121 C ENDBRANCH 40 41 ENDBRANCH 5 40 BRANCH 4 44 ATOM 44 O LIG 1 -3.854 1.923 6.080 0.00 0.00 -0.324 OA BRANCH 44 45 ATOM 45 C LIG 1 -5.217 1.836 6.468 0.00 0.00 +0.192 C ATOM 46 C LIG 1 -5.764 3.224 6.818 0.00 0.00 +0.193 C ATOM 47 O LIG 1 -5.752 4.066 5.664 0.00 0.00 -0.314 OA ATOM 48 C LIG 1 -6.592 3.577 4.620 0.00 0.00 +0.335 C ATOM 49 C LIG 1 -6.123 2.203 4.143 0.00 0.00 +0.280 C ATOM 50 C LIG 1 -6.002 1.222 5.308 0.00 0.00 +0.244 C BRANCH 50 51 ATOM 51 O LIG 1 -7.309 0.883 5.774 0.00 0.00 -0.446 OA BRANCH 51 52 ATOM 52 C LIG 1 -7.887 -0.197 5.173 0.00 0.00 +0.318 C ATOM 53 O LIG 1 -7.394 -0.885 4.290 0.00 0.00 -0.250 OA ATOM 54 C LIG 1 -9.246 -0.433 5.760 0.00 0.00 +0.121 C ENDBRANCH 51 52 ENDBRANCH 50 51 BRANCH 48 55 ATOM 55 O LIG 1 -7.929 3.440 5.100 0.00 0.00 -0.418 OA BRANCH 55 56 ATOM 56 C LIG 1 -8.665 4.595 5.160 0.00 0.00 +0.362 C ATOM 57 O LIG 1 -8.248 5.699 4.833 0.00 0.00 -0.246 OA BRANCH 56 58 ATOM 58 C LIG 1 -10.059 4.317 5.685 0.00 0.00 +0.288 C ATOM 59 CL LIG 1 -9.924 3.633 7.318 0.00 0.00 -0.072 Cl ATOM 60 CL LIG 1 -10.864 3.180 4.583 0.00 0.00 -0.072 Cl ATOM 61 CL LIG 1 -10.985 5.835 5.752 0.00 0.00 -0.072 Cl ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 48 55 BRANCH 46 62 ATOM 62 C LIG 1 -4.930 3.918 7.890 0.00 0.00 +0.240 C BRANCH 62 63 ATOM 63 O LIG 1 -4.952 3.124 9.063 0.00 0.00 -0.446 OA BRANCH 63 64 ATOM 64 C LIG 1 -4.245 3.610 10.131 0.00 0.00 +0.318 C ATOM 65 O LIG 1 -3.607 4.654 10.153 0.00 0.00 -0.250 OA ATOM 66 C LIG 1 -4.359 2.671 11.294 0.00 0.00 +0.121 C ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 46 62 BRANCH 49 67 ATOM 67 O LIG 1 -4.844 2.324 3.523 0.00 0.00 -0.442 OA BRANCH 67 68 ATOM 68 C LIG 1 -4.859 2.566 2.179 0.00 0.00 +0.318 C ATOM 69 O LIG 1 -5.854 2.686 1.477 0.00 0.00 -0.250 OA ATOM 70 C LIG 1 -3.454 2.669 1.668 0.00 0.00 +0.121 C ENDBRANCH 67 68 ENDBRANCH 49 67 ENDBRANCH 44 45 ENDBRANCH 4 44 TORSDOF 30 ENDMDL MODEL 4137 REMARK Name = DCSD004737 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.446 -1.488 6.203 0.00 0.00 +0.192 C ATOM 2 C LIG 1 -2.939 -1.552 6.540 0.00 0.00 +0.192 C ATOM 3 O LIG 1 -3.437 -0.245 6.835 0.00 0.00 -0.324 OA ATOM 4 C LIG 1 -3.333 0.643 5.724 0.00 0.00 +0.281 C ATOM 5 C LIG 1 -1.874 0.832 5.310 0.00 0.00 +0.267 C ATOM 6 C LIG 1 -1.192 -0.511 5.054 0.00 0.00 +0.243 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -4.038 0.103 4.606 0.00 0.00 -0.324 OA BRANCH 7 8 ATOM 8 C LIG 1 -5.394 0.520 4.601 0.00 0.00 +0.192 C ATOM 9 C LIG 1 -5.716 1.275 3.307 0.00 0.00 +0.193 C ATOM 10 O LIG 1 -5.583 0.406 2.181 0.00 0.00 -0.314 OA ATOM 11 C LIG 1 -6.497 -0.689 2.222 0.00 0.00 +0.335 C ATOM 12 C LIG 1 -6.251 -1.557 3.456 0.00 0.00 +0.281 C ATOM 13 C LIG 1 -6.274 -0.723 4.736 0.00 0.00 +0.245 C BRANCH 11 14 ATOM 14 O LIG 1 -7.835 -0.198 2.294 0.00 0.00 -0.418 OA BRANCH 14 15 ATOM 15 C LIG 1 -8.383 0.223 1.110 0.00 0.00 +0.362 C ATOM 16 O LIG 1 -7.802 0.199 0.031 0.00 0.00 -0.246 OA BRANCH 15 17 ATOM 17 C LIG 1 -9.798 0.720 1.319 0.00 0.00 +0.288 C ATOM 18 CL LIG 1 -9.758 2.085 2.454 0.00 0.00 -0.072 Cl ATOM 19 CL LIG 1 -10.779 -0.614 1.962 0.00 0.00 -0.072 Cl ATOM 20 CL LIG 1 -10.478 1.259 -0.235 0.00 0.00 -0.072 Cl ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 11 14 BRANCH 12 21 ATOM 21 O LIG 1 -4.973 -2.183 3.351 0.00 0.00 -0.439 OA BRANCH 21 22 ATOM 22 C LIG 1 -4.956 -3.397 2.738 0.00 0.00 +0.341 C ATOM 23 O LIG 1 -5.922 -3.986 2.278 0.00 0.00 -0.245 OA BRANCH 22 24 ATOM 24 C LIG 1 -3.575 -3.939 2.694 0.00 0.00 +0.076 A ATOM 25 C LIG 1 -2.485 -3.070 2.632 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -1.188 -3.580 2.591 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -0.979 -4.959 2.612 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -2.068 -5.828 2.675 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.366 -5.319 2.716 0.00 0.00 +0.006 A ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 BRANCH 9 30 ATOM 30 C LIG 1 -4.776 2.454 3.079 0.00 0.00 +0.241 C BRANCH 30 31 ATOM 31 O LIG 1 -4.912 3.356 4.162 0.00 0.00 -0.443 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.135 4.476 4.117 0.00 0.00 +0.341 C ATOM 33 O LIG 1 -3.344 4.761 3.231 0.00 0.00 -0.245 OA BRANCH 32 34 ATOM 34 C LIG 1 -4.369 5.334 5.306 0.00 0.00 +0.076 A ATOM 35 C LIG 1 -5.290 4.942 6.278 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -5.510 5.748 7.395 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.810 6.946 7.540 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.889 7.337 6.568 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.669 6.531 5.451 0.00 0.00 +0.006 A ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 9 30 BRANCH 13 40 ATOM 40 O LIG 1 -7.614 -0.304 4.999 0.00 0.00 -0.443 OA BRANCH 40 41 ATOM 41 C LIG 1 -8.358 -1.146 5.762 0.00 0.00 +0.341 C ATOM 42 O LIG 1 -7.989 -2.210 6.233 0.00 0.00 -0.245 OA BRANCH 41 43 ATOM 43 C LIG 1 -9.725 -0.599 5.959 0.00 0.00 +0.076 A ATOM 44 C LIG 1 -9.927 0.781 5.976 0.00 0.00 +0.006 A ATOM 45 C LIG 1 -11.210 1.295 6.162 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -12.291 0.429 6.331 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -12.088 -0.951 6.314 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -10.805 -1.465 6.128 0.00 0.00 +0.006 A ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 13 40 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 6 49 ATOM 49 O LIG 1 0.217 -0.307 4.936 0.00 0.00 -0.443 OA BRANCH 49 50 ATOM 50 C LIG 1 0.675 -0.051 3.683 0.00 0.00 +0.341 C ATOM 51 O LIG 1 -0.001 0.017 2.667 0.00 0.00 -0.245 OA BRANCH 50 52 ATOM 52 C LIG 1 2.147 0.140 3.695 0.00 0.00 +0.076 A ATOM 53 C LIG 1 2.773 0.663 4.827 0.00 0.00 +0.006 A ATOM 54 C LIG 1 4.156 0.842 4.839 0.00 0.00 +0.000 A ATOM 55 C LIG 1 4.914 0.498 3.719 0.00 0.00 +0.000 A ATOM 56 C LIG 1 4.288 -0.025 2.588 0.00 0.00 +0.000 A ATOM 57 C LIG 1 2.905 -0.204 2.576 0.00 0.00 +0.006 A ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 6 49 BRANCH 1 58 ATOM 58 O LIG 1 -0.972 -2.766 5.807 0.00 0.00 -0.324 OA BRANCH 58 61 ATOM 59 C LIG 1 0.145 -5.412 6.458 0.00 0.00 +0.256 C ATOM 60 C LIG 1 0.839 -4.316 5.651 0.00 0.00 +0.268 C ATOM 61 C LIG 1 0.411 -2.926 6.120 0.00 0.00 +0.281 C ATOM 62 O LIG 1 0.608 -2.780 7.526 0.00 0.00 -0.323 OA ATOM 63 C LIG 1 -0.167 -3.708 8.287 0.00 0.00 +0.205 C ATOM 64 C LIG 1 0.254 -5.145 7.960 0.00 0.00 +0.243 C BRANCH 64 65 ATOM 65 O LIG 1 -0.587 -6.075 8.637 0.00 0.00 -0.443 OA BRANCH 65 66 ATOM 66 C LIG 1 -0.020 -7.272 8.947 0.00 0.00 +0.341 C ATOM 67 O LIG 1 1.127 -7.611 8.699 0.00 0.00 -0.245 OA BRANCH 66 68 ATOM 68 C LIG 1 -0.995 -8.148 9.645 0.00 0.00 +0.076 A ATOM 69 C LIG 1 -2.358 -8.030 9.372 0.00 0.00 +0.006 A ATOM 70 C LIG 1 -3.274 -8.853 10.028 0.00 0.00 +0.000 A ATOM 71 C LIG 1 -2.828 -9.793 10.956 0.00 0.00 +0.000 A ATOM 72 C LIG 1 -1.465 -9.911 11.228 0.00 0.00 +0.000 A ATOM 73 C LIG 1 -0.549 -9.089 10.573 0.00 0.00 +0.006 A ENDBRANCH 66 68 ENDBRANCH 65 66 ENDBRANCH 64 65 BRANCH 63 74 ATOM 74 C LIG 1 0.042 -3.368 9.759 0.00 0.00 +0.242 C BRANCH 74 75 ATOM 75 O LIG 1 1.415 -3.526 10.068 0.00 0.00 -0.443 OA BRANCH 75 76 ATOM 76 C LIG 1 1.780 -3.260 11.355 0.00 0.00 +0.341 C ATOM 77 O LIG 1 1.030 -2.901 12.249 0.00 0.00 -0.245 OA BRANCH 76 78 ATOM 78 C LIG 1 3.238 -3.462 11.547 0.00 0.00 +0.076 A ATOM 79 C LIG 1 4.032 -3.874 10.477 0.00 0.00 +0.006 A ATOM 80 C LIG 1 5.402 -4.063 10.658 0.00 0.00 +0.000 A ATOM 81 C LIG 1 5.978 -3.841 11.909 0.00 0.00 +0.000 A ATOM 82 C LIG 1 5.184 -3.429 12.979 0.00 0.00 +0.000 A ATOM 83 C LIG 1 3.814 -3.240 12.798 0.00 0.00 +0.006 A ENDBRANCH 76 78 ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 63 74 BRANCH 59 84 ATOM 84 O LIG 1 -1.238 -5.452 6.104 0.00 0.00 -0.441 OA BRANCH 84 85 ATOM 85 C LIG 1 -1.560 -6.274 5.071 0.00 0.00 +0.341 C ATOM 86 O LIG 1 -0.785 -6.968 4.432 0.00 0.00 -0.245 OA BRANCH 85 90 ATOM 87 C LIG 1 -5.762 -6.131 4.298 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -5.109 -5.012 4.815 0.00 0.00 +0.000 A ATOM 89 C LIG 1 -3.738 -5.058 5.067 0.00 0.00 +0.006 A ATOM 90 C LIG 1 -3.020 -6.224 4.803 0.00 0.00 +0.076 A ATOM 91 C LIG 1 -3.672 -7.344 4.286 0.00 0.00 +0.006 A ATOM 92 C LIG 1 -5.043 -7.297 4.033 0.00 0.00 +0.000 A ENDBRANCH 85 90 ENDBRANCH 84 85 ENDBRANCH 59 84 BRANCH 60 93 ATOM 93 O LIG 1 2.249 -4.462 5.815 0.00 0.00 -0.440 OA BRANCH 93 94 ATOM 94 C LIG 1 2.866 -5.288 4.930 0.00 0.00 +0.341 C ATOM 95 O LIG 1 2.328 -5.905 4.024 0.00 0.00 -0.245 OA BRANCH 94 96 ATOM 96 C LIG 1 4.323 -5.355 5.207 0.00 0.00 +0.076 A ATOM 97 C LIG 1 4.867 -4.621 6.262 0.00 0.00 +0.006 A ATOM 98 C LIG 1 6.236 -4.683 6.522 0.00 0.00 +0.000 A ATOM 99 C LIG 1 7.061 -5.480 5.729 0.00 0.00 +0.000 A ATOM 100 C LIG 1 6.518 -6.214 4.675 0.00 0.00 +0.000 A ATOM 101 C LIG 1 5.149 -6.151 4.414 0.00 0.00 +0.006 A ENDBRANCH 94 96 ENDBRANCH 93 94 ENDBRANCH 60 93 ENDBRANCH 58 61 ENDBRANCH 1 58 BRANCH 2 102 ATOM 102 C LIG 1 -3.217 -2.425 7.760 0.00 0.00 +0.241 C BRANCH 102 103 ATOM 103 O LIG 1 -4.611 -2.422 8.008 0.00 0.00 -0.443 OA BRANCH 103 104 ATOM 104 C LIG 1 -5.037 -3.159 9.074 0.00 0.00 +0.341 C ATOM 105 O LIG 1 -4.324 -3.813 9.820 0.00 0.00 -0.245 OA BRANCH 104 106 ATOM 106 C LIG 1 -6.511 -3.074 9.225 0.00 0.00 +0.076 A ATOM 107 C LIG 1 -7.120 -1.838 9.437 0.00 0.00 +0.006 A ATOM 108 C LIG 1 -8.506 -1.758 9.578 0.00 0.00 +0.000 A ATOM 109 C LIG 1 -9.282 -2.915 9.508 0.00 0.00 +0.000 A ATOM 110 C LIG 1 -8.673 -4.151 9.296 0.00 0.00 +0.000 A ATOM 111 C LIG 1 -7.287 -4.231 9.154 0.00 0.00 +0.006 A ENDBRANCH 104 106 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 2 102 BRANCH 5 112 ATOM 112 O LIG 1 -1.166 1.504 6.351 0.00 0.00 -0.440 OA BRANCH 112 113 ATOM 113 C LIG 1 -1.155 2.861 6.280 0.00 0.00 +0.341 C ATOM 114 O LIG 1 -1.688 3.542 5.418 0.00 0.00 -0.245 OA BRANCH 113 115 ATOM 115 C LIG 1 -0.388 3.436 7.415 0.00 0.00 +0.076 A ATOM 116 C LIG 1 0.193 2.593 8.362 0.00 0.00 +0.006 A ATOM 117 C LIG 1 0.913 3.134 9.428 0.00 0.00 +0.000 A ATOM 118 C LIG 1 1.051 4.517 9.546 0.00 0.00 +0.000 A ATOM 119 C LIG 1 0.469 5.359 8.599 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -0.250 4.819 7.533 0.00 0.00 +0.006 A ENDBRANCH 113 115 ENDBRANCH 112 113 ENDBRANCH 5 112 TORSDOF 40 ENDMDL MODEL 4138 REMARK Name = DCSD004738 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.220 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.241 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.270 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.326 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.183 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.214 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 8 H LIG 1 2.651 -1.555 -0.348 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.215 OA ATOM 10 H LIG 1 -0.602 -2.679 0.827 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 6 11 ATOM 11 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 12 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 3 13 ATOM 13 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.326 OA BRANCH 13 14 ATOM 14 C LIG 1 -0.988 1.395 3.074 0.00 0.00 +0.180 C BRANCH 14 15 ATOM 15 C LIG 1 -0.298 2.490 3.879 0.00 0.00 +0.214 C BRANCH 15 16 ATOM 16 O LIG 1 0.809 1.917 4.579 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 0.439 1.245 5.170 0.00 0.00 +0.000 HD ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 -1.239 3.102 4.909 0.00 0.00 +0.217 C BRANCH 18 19 ATOM 19 O LIG 1 -0.535 4.095 5.647 0.00 0.00 -0.217 OA ATOM 20 H LIG 1 -1.163 4.460 6.290 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 5 21 ATOM 21 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.214 C BRANCH 21 22 ATOM 22 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 23 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 21 22 ENDBRANCH 5 21 TORSDOF 11 ENDMDL MODEL 4139 REMARK Name = DCSD004739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.121 -0.679 -0.448 0.00 0.00 +0.198 C ATOM 2 C LIG 1 1.059 -0.491 1.094 0.00 0.00 +0.293 C ATOM 3 O LIG 1 0.347 0.726 1.388 0.00 0.00 -0.322 OA ATOM 4 C LIG 1 -1.009 0.713 0.940 0.00 0.00 +0.205 C ATOM 5 C LIG 1 -1.052 0.620 -0.586 0.00 0.00 +0.241 C ATOM 6 O LIG 1 2.292 -0.332 1.546 0.00 0.00 -0.188 OA ATOM 7 C LIG 1 -0.280 -0.606 -1.076 0.00 0.00 +0.236 C ENDROOT BRANCH 1 10 ATOM 8 C LIG 1 2.440 -2.132 -1.981 0.00 0.00 +0.284 C ATOM 9 O LIG 1 2.607 -1.254 -2.827 0.00 0.00 -0.269 OA ATOM 10 N LIG 1 1.737 -1.946 -0.803 0.00 0.00 -0.195 N ATOM 11 H LIG 1 1.607 -2.723 -0.168 0.00 0.00 +0.000 HD BRANCH 8 12 ATOM 12 C LIG 1 2.988 -3.545 -2.131 0.00 0.00 +0.268 C ATOM 13 CL LIG 1 4.076 -3.885 -0.767 0.00 0.00 -0.074 Cl ATOM 14 CL LIG 1 3.852 -3.665 -3.680 0.00 0.00 -0.074 Cl ATOM 15 CL LIG 1 1.645 -4.715 -2.117 0.00 0.00 -0.074 Cl ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 4 16 ATOM 16 C LIG 1 -1.670 1.992 1.446 0.00 0.00 +0.242 C BRANCH 16 17 ATOM 17 O LIG 1 -0.973 3.102 0.910 0.00 0.00 -0.446 OA BRANCH 17 18 ATOM 18 C LIG 1 -1.443 4.337 1.270 0.00 0.00 +0.318 C ATOM 19 O LIG 1 -2.398 4.555 2.003 0.00 0.00 -0.250 OA ATOM 20 C LIG 1 -0.614 5.410 0.632 0.00 0.00 +0.121 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 BRANCH 5 21 ATOM 21 O LIG 1 -2.411 0.527 -1.005 0.00 0.00 -0.446 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.847 1.528 -1.827 0.00 0.00 +0.318 C ATOM 23 O LIG 1 -2.184 2.476 -2.225 0.00 0.00 -0.250 OA ATOM 24 C LIG 1 -4.284 1.300 -2.185 0.00 0.00 +0.121 C ENDBRANCH 21 22 ENDBRANCH 5 21 BRANCH 7 25 ATOM 25 O LIG 1 -0.133 -0.525 -2.495 0.00 0.00 -0.446 OA BRANCH 25 26 ATOM 26 C LIG 1 -1.139 -1.089 -3.224 0.00 0.00 +0.318 C ATOM 27 O LIG 1 -2.133 -1.646 -2.777 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 -0.852 -0.929 -4.686 0.00 0.00 +0.121 C ENDBRANCH 25 26 ENDBRANCH 7 25 TORSDOF 9 ENDMDL MODEL 4140 REMARK Name = DCSD004740 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.234 1.214 -0.774 0.00 0.00 +0.209 C ATOM 2 C LIG 1 -0.969 1.204 0.573 0.00 0.00 +0.315 C ATOM 3 O LIG 1 -1.451 -0.109 0.874 0.00 0.00 -0.314 OA ATOM 4 C LIG 1 -0.409 -1.085 0.970 0.00 0.00 +0.206 C ATOM 5 C LIG 1 0.354 -1.196 -0.355 0.00 0.00 +0.241 C ATOM 6 C LIG 1 0.882 0.167 -0.816 0.00 0.00 +0.237 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -0.957 1.626 -3.121 0.00 0.00 +0.284 C ATOM 8 O LIG 1 0.013 2.332 -3.398 0.00 0.00 -0.269 OA ATOM 9 N LIG 1 -1.154 1.045 -1.875 0.00 0.00 -0.194 N ATOM 10 H LIG 1 -1.998 0.505 -1.711 0.00 0.00 +0.000 HD BRANCH 7 11 ATOM 11 C LIG 1 -2.063 1.308 -4.117 0.00 0.00 +0.268 C ATOM 12 CL LIG 1 -2.152 -0.455 -4.331 0.00 0.00 -0.074 Cl ATOM 13 CL LIG 1 -1.702 2.118 -5.658 0.00 0.00 -0.074 Cl ATOM 14 CL LIG 1 -3.623 1.903 -3.494 0.00 0.00 -0.074 Cl ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 2 15 ATOM 15 O LIG 1 -2.025 2.163 0.563 0.00 0.00 -0.420 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.749 2.270 1.723 0.00 0.00 +0.362 C ATOM 17 O LIG 1 -2.541 1.605 2.731 0.00 0.00 -0.246 OA BRANCH 16 18 ATOM 18 C LIG 1 -3.835 3.315 1.585 0.00 0.00 +0.288 C ATOM 19 CL LIG 1 -4.924 2.832 0.268 0.00 0.00 -0.072 Cl ATOM 20 CL LIG 1 -3.074 4.883 1.239 0.00 0.00 -0.072 Cl ATOM 21 CL LIG 1 -4.755 3.426 3.104 0.00 0.00 -0.072 Cl ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 4 22 ATOM 22 C LIG 1 -1.068 -2.404 1.363 0.00 0.00 +0.242 C BRANCH 22 23 ATOM 23 O LIG 1 -1.988 -2.767 0.350 0.00 0.00 -0.446 OA BRANCH 23 24 ATOM 24 C LIG 1 -2.671 -3.937 0.550 0.00 0.00 +0.318 C ATOM 25 O LIG 1 -2.553 -4.680 1.515 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 -3.603 -4.192 -0.596 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 BRANCH 5 27 ATOM 27 O LIG 1 1.469 -2.073 -0.212 0.00 0.00 -0.446 OA BRANCH 27 28 ATOM 28 C LIG 1 1.844 -2.741 -1.343 0.00 0.00 +0.318 C ATOM 29 O LIG 1 1.316 -2.652 -2.444 0.00 0.00 -0.250 OA ATOM 30 C LIG 1 3.021 -3.620 -1.045 0.00 0.00 +0.121 C ENDBRANCH 27 28 ENDBRANCH 5 27 BRANCH 6 31 ATOM 31 O LIG 1 1.932 0.577 0.062 0.00 0.00 -0.446 OA BRANCH 31 32 ATOM 32 C LIG 1 2.900 1.356 -0.503 0.00 0.00 +0.318 C ATOM 33 O LIG 1 2.945 1.724 -1.669 0.00 0.00 -0.250 OA ATOM 34 C LIG 1 3.928 1.708 0.529 0.00 0.00 +0.121 C ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 12 ENDMDL MODEL 4141 REMARK Name = DCSD004741 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.322 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.318 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.152 C ATOM 4 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.035 C ATOM 5 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.212 C ATOM 6 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.221 C ATOM 7 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.254 C ENDROOT BRANCH 5 8 ATOM 8 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 9 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 6 10 ATOM 10 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 11 H LIG 1 1.486 -1.781 -1.437 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 7 12 ATOM 12 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.213 OA ATOM 13 H LIG 1 0.826 -1.944 2.445 0.00 0.00 +0.000 HD ENDBRANCH 7 12 BRANCH 1 14 ATOM 14 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.450 OA BRANCH 14 20 ATOM 15 C LIG 1 -2.782 2.295 4.124 0.00 0.00 +0.078 A ATOM 16 C LIG 1 -2.230 2.239 5.404 0.00 0.00 +0.291 A ATOM 17 C LIG 1 -0.950 1.716 5.589 0.00 0.00 +0.090 A ATOM 18 C LIG 1 -0.222 1.249 4.495 0.00 0.00 +0.098 A ATOM 19 CL LIG 1 1.358 0.606 4.752 0.00 0.00 -0.079 Cl ATOM 20 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.152 A ATOM 21 C LIG 1 -2.054 1.828 3.030 0.00 0.00 +0.044 A BRANCH 16 22 ATOM 22 N LIG 1 -2.972 2.713 6.518 0.00 0.00 +0.081 N ATOM 23 O LIG 1 -2.457 2.653 7.661 0.00 0.00 +0.042 OA ATOM 24 O LIG 1 -4.122 3.178 6.329 0.00 0.00 -0.576 OA ENDBRANCH 16 22 ENDBRANCH 14 20 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 4142 REMARK Name = DCSD004742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.234 1.214 -0.774 0.00 0.00 +0.209 C ATOM 2 C LIG 1 -0.969 1.204 0.573 0.00 0.00 +0.314 C ATOM 3 O LIG 1 -1.451 -0.109 0.874 0.00 0.00 -0.314 OA ATOM 4 C LIG 1 -0.409 -1.085 0.970 0.00 0.00 +0.206 C ATOM 5 C LIG 1 0.354 -1.196 -0.355 0.00 0.00 +0.241 C ATOM 6 C LIG 1 0.882 0.167 -0.816 0.00 0.00 +0.237 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -0.957 1.626 -3.121 0.00 0.00 +0.284 C ATOM 8 O LIG 1 0.013 2.332 -3.398 0.00 0.00 -0.269 OA ATOM 9 N LIG 1 -1.154 1.045 -1.875 0.00 0.00 -0.194 N ATOM 10 H LIG 1 -1.998 0.505 -1.711 0.00 0.00 +0.000 HD BRANCH 7 11 ATOM 11 C LIG 1 -2.063 1.308 -4.117 0.00 0.00 +0.268 C ATOM 12 CL LIG 1 -2.152 -0.455 -4.331 0.00 0.00 -0.074 Cl ATOM 13 CL LIG 1 -1.702 2.118 -5.658 0.00 0.00 -0.074 Cl ATOM 14 CL LIG 1 -3.623 1.903 -3.494 0.00 0.00 -0.074 Cl ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 2 15 ATOM 15 O LIG 1 -2.025 2.163 0.563 0.00 0.00 -0.422 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.741 2.264 1.721 0.00 0.00 +0.319 C ATOM 17 O LIG 1 -2.559 1.616 2.743 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 -3.809 3.304 1.566 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 4 19 ATOM 19 C LIG 1 -1.068 -2.404 1.363 0.00 0.00 +0.242 C BRANCH 19 20 ATOM 20 O LIG 1 -1.988 -2.767 0.350 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 -2.671 -3.937 0.550 0.00 0.00 +0.318 C ATOM 22 O LIG 1 -2.553 -4.680 1.515 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 -3.603 -4.192 -0.596 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 4 19 BRANCH 5 24 ATOM 24 O LIG 1 1.469 -2.073 -0.212 0.00 0.00 -0.446 OA BRANCH 24 25 ATOM 25 C LIG 1 1.844 -2.741 -1.343 0.00 0.00 +0.318 C ATOM 26 O LIG 1 1.316 -2.652 -2.444 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 3.021 -3.620 -1.045 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 5 24 BRANCH 6 28 ATOM 28 O LIG 1 1.932 0.577 0.062 0.00 0.00 -0.446 OA BRANCH 28 29 ATOM 29 C LIG 1 2.900 1.356 -0.503 0.00 0.00 +0.318 C ATOM 30 O LIG 1 2.945 1.724 -1.669 0.00 0.00 -0.250 OA ATOM 31 C LIG 1 3.928 1.708 0.529 0.00 0.00 +0.121 C ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 11 ENDMDL MODEL 4143 REMARK Name = DCSD004743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.121 -0.679 -0.448 0.00 0.00 +0.187 C ATOM 2 C LIG 1 1.059 -0.491 1.094 0.00 0.00 +0.292 C ATOM 3 O LIG 1 0.347 0.726 1.388 0.00 0.00 -0.324 OA ATOM 4 C LIG 1 -1.009 0.713 0.940 0.00 0.00 +0.183 C ATOM 5 C LIG 1 -1.052 0.620 -0.586 0.00 0.00 +0.214 C ATOM 6 O LIG 1 2.292 -0.332 1.546 0.00 0.00 -0.188 OA ATOM 7 C LIG 1 -0.280 -0.606 -1.076 0.00 0.00 +0.209 C ENDROOT BRANCH 1 10 ATOM 8 C LIG 1 2.880 -2.031 -1.581 0.00 0.00 +0.284 C ATOM 9 O LIG 1 3.472 -1.054 -2.038 0.00 0.00 -0.269 OA ATOM 10 N LIG 1 1.737 -1.946 -0.803 0.00 0.00 -0.196 N ATOM 11 H LIG 1 1.279 -2.792 -0.489 0.00 0.00 +0.000 HD BRANCH 8 12 ATOM 12 C LIG 1 3.333 -3.464 -1.820 0.00 0.00 +0.268 C ATOM 13 CL LIG 1 3.663 -4.231 -0.250 0.00 0.00 -0.074 Cl ATOM 14 CL LIG 1 4.790 -3.445 -2.837 0.00 0.00 -0.074 Cl ATOM 15 CL LIG 1 2.046 -4.370 -2.656 0.00 0.00 -0.074 Cl ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 5 16 ATOM 16 O LIG 1 -2.411 0.527 -1.005 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 -2.767 -0.285 -0.612 0.00 0.00 +0.000 HD ENDBRANCH 5 16 BRANCH 7 18 ATOM 18 O LIG 1 -0.133 -0.525 -2.495 0.00 0.00 -0.218 OA ATOM 19 H LIG 1 0.378 0.280 -2.670 0.00 0.00 +0.000 HD ENDBRANCH 7 18 BRANCH 4 20 ATOM 20 C LIG 1 -1.670 1.992 1.446 0.00 0.00 +0.214 C BRANCH 20 21 ATOM 21 O LIG 1 -1.602 2.004 2.860 0.00 0.00 -0.218 OA ATOM 22 H LIG 1 -2.028 2.825 3.159 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 6 ENDMDL MODEL 4144 REMARK Name = DCSD004744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.513 -0.568 1.914 0.00 0.00 +0.207 C ATOM 2 C LIG 1 -0.933 -0.505 1.826 0.00 0.00 +0.314 C ATOM 3 O LIG 1 -1.521 -0.382 0.583 0.00 0.00 -0.323 OA ATOM 4 C LIG 1 -0.772 -0.936 -0.503 0.00 0.00 +0.194 C ATOM 5 C LIG 1 0.676 -0.378 -0.595 0.00 0.00 +0.204 C ATOM 6 O LIG 1 0.688 0.993 -1.082 0.00 0.00 -0.330 OA ATOM 7 C LIG 1 -0.004 1.189 -2.283 0.00 0.00 +0.260 C ATOM 8 O LIG 1 -1.132 0.477 -2.702 0.00 0.00 -0.325 OA ATOM 9 C LIG 1 -1.307 -0.412 -1.744 0.00 0.00 +0.170 C ATOM 10 C LIG 1 1.331 -0.419 0.740 0.00 0.00 +0.218 C ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 0.315 2.373 -3.018 0.00 0.00 +0.034 A ATOM 12 C LIG 1 -0.338 2.864 -4.049 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -0.022 4.016 -4.765 0.00 0.00 -0.000 A ATOM 14 C LIG 1 0.947 4.651 -4.424 0.00 0.00 -0.000 A ATOM 15 C LIG 1 1.738 4.257 -3.350 0.00 0.00 -0.000 A ATOM 16 C LIG 1 1.439 3.251 -2.748 0.00 0.00 +0.001 A ENDBRANCH 7 11 BRANCH 1 20 ATOM 17 C LIG 1 1.396 -2.400 4.956 0.00 0.00 +0.096 C ATOM 18 C LIG 1 0.737 -2.003 3.629 0.00 0.00 +0.242 C ATOM 19 O LIG 1 -0.074 -2.858 3.302 0.00 0.00 -0.273 OA ATOM 20 N LIG 1 1.125 -0.860 3.073 0.00 0.00 -0.197 NA ENDBRANCH 1 20 BRANCH 2 21 ATOM 21 O LIG 1 -1.677 -0.221 2.949 0.00 0.00 -0.422 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.973 -0.607 2.844 0.00 0.00 +0.319 C ATOM 23 O LIG 1 -3.593 -1.152 1.950 0.00 0.00 -0.250 OA ATOM 24 C LIG 1 -3.817 -0.292 4.071 0.00 0.00 +0.121 C ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 10 25 ATOM 25 O LIG 1 2.697 -0.351 0.842 0.00 0.00 -0.448 OA BRANCH 25 26 ATOM 26 C LIG 1 3.148 0.877 1.204 0.00 0.00 +0.318 C ATOM 27 O LIG 1 2.569 1.918 1.452 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 4.663 0.978 1.313 0.00 0.00 +0.121 C ENDBRANCH 25 26 ENDBRANCH 10 25 TORSDOF 6 ENDMDL MODEL 4145 REMARK Name = DCSD004745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.322 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.185 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.214 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.221 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 1.486 -1.781 -1.437 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.826 -1.944 2.445 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.451 OA BRANCH 13 18 ATOM 14 C LIG 1 -2.760 2.293 4.172 0.00 0.00 +0.078 A ATOM 15 C LIG 1 -2.183 2.226 5.440 0.00 0.00 +0.290 A ATOM 16 C LIG 1 -0.901 1.698 5.596 0.00 0.00 +0.078 A ATOM 17 C LIG 1 -0.197 1.237 4.483 0.00 0.00 +0.043 A ATOM 18 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.142 A ATOM 19 C LIG 1 -2.056 1.833 3.059 0.00 0.00 +0.043 A BRANCH 15 20 ATOM 20 N LIG 1 -2.900 2.694 6.572 0.00 0.00 +0.081 N ATOM 21 O LIG 1 -2.362 2.624 7.704 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 -4.051 3.166 6.411 0.00 0.00 -0.576 OA ENDBRANCH 15 20 ENDBRANCH 13 18 ENDBRANCH 1 13 BRANCH 3 23 ATOM 23 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.214 C BRANCH 23 24 ATOM 24 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 25 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 8 ENDMDL MODEL 4146 REMARK Name = DCSD004746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.884 1.223 3.236 0.00 0.00 +0.192 C ATOM 2 C LIG 1 -0.672 2.701 3.580 0.00 0.00 +0.193 C ATOM 3 O LIG 1 -1.398 3.042 4.763 0.00 0.00 -0.314 OA ATOM 4 C LIG 1 -0.953 2.316 5.907 0.00 0.00 +0.335 C ATOM 5 C LIG 1 -1.151 0.814 5.710 0.00 0.00 +0.280 C ATOM 6 C LIG 1 -0.496 0.332 4.417 0.00 0.00 +0.244 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -1.708 2.710 7.052 0.00 0.00 -0.418 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.639 4.037 7.389 0.00 0.00 +0.362 C ATOM 9 O LIG 1 -0.983 4.873 6.777 0.00 0.00 -0.246 OA BRANCH 8 10 ATOM 10 C LIG 1 -2.478 4.325 8.616 0.00 0.00 +0.288 C ATOM 11 CL LIG 1 -1.858 3.354 9.968 0.00 0.00 -0.072 Cl ATOM 12 CL LIG 1 -4.168 3.913 8.257 0.00 0.00 -0.072 Cl ATOM 13 CL LIG 1 -2.364 6.053 9.026 0.00 0.00 -0.072 Cl ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 5 14 ATOM 14 O LIG 1 -0.562 0.108 6.802 0.00 0.00 -0.442 OA BRANCH 14 15 ATOM 15 C LIG 1 -1.383 -0.123 7.867 0.00 0.00 +0.318 C ATOM 16 O LIG 1 -2.555 0.215 7.965 0.00 0.00 -0.250 OA ATOM 17 C LIG 1 -0.634 -0.868 8.930 0.00 0.00 +0.121 C ENDBRANCH 14 15 ENDBRANCH 5 14 BRANCH 1 18 ATOM 18 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.324 OA BRANCH 18 21 ATOM 19 C LIG 1 1.204 -0.232 -0.293 0.00 0.00 +0.256 C ATOM 20 C LIG 1 0.439 -1.035 0.758 0.00 0.00 +0.268 C ATOM 21 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.281 C ATOM 22 O LIG 1 -1.538 0.333 0.374 0.00 0.00 -0.323 OA ATOM 23 C LIG 1 -0.848 1.212 -0.516 0.00 0.00 +0.205 C ATOM 24 C LIG 1 0.247 0.451 -1.271 0.00 0.00 +0.243 C BRANCH 20 25 ATOM 25 O LIG 1 1.357 -1.434 1.774 0.00 0.00 -0.443 OA BRANCH 25 26 ATOM 26 C LIG 1 1.998 -2.620 1.558 0.00 0.00 +0.318 C ATOM 27 O LIG 1 1.856 -3.353 0.589 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 2.926 -2.909 2.699 0.00 0.00 +0.121 C ENDBRANCH 25 26 ENDBRANCH 20 25 BRANCH 23 29 ATOM 29 C LIG 1 -1.890 1.806 -1.459 0.00 0.00 +0.242 C BRANCH 29 30 ATOM 30 O LIG 1 -2.866 2.480 -0.685 0.00 0.00 -0.446 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.883 3.075 -1.384 0.00 0.00 +0.318 C ATOM 32 O LIG 1 -4.013 3.071 -2.601 0.00 0.00 -0.250 OA ATOM 33 C LIG 1 -4.835 3.744 -0.440 0.00 0.00 +0.121 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 BRANCH 19 34 ATOM 34 O LIG 1 2.054 -1.112 -1.030 0.00 0.00 -0.444 OA BRANCH 34 35 ATOM 35 C LIG 1 3.204 -0.555 -1.510 0.00 0.00 +0.318 C ATOM 36 O LIG 1 3.561 0.606 -1.367 0.00 0.00 -0.250 OA ATOM 37 C LIG 1 3.990 -1.590 -2.257 0.00 0.00 +0.121 C ENDBRANCH 34 35 ENDBRANCH 19 34 BRANCH 24 38 ATOM 38 O LIG 1 1.006 1.345 -2.081 0.00 0.00 -0.446 OA BRANCH 38 39 ATOM 39 C LIG 1 1.016 1.068 -3.419 0.00 0.00 +0.318 C ATOM 40 O LIG 1 0.442 0.138 -3.968 0.00 0.00 -0.250 OA ATOM 41 C LIG 1 1.848 2.084 -4.140 0.00 0.00 +0.121 C ENDBRANCH 38 39 ENDBRANCH 24 38 ENDBRANCH 18 21 ENDBRANCH 1 18 BRANCH 2 42 ATOM 42 C LIG 1 -1.161 3.627 2.470 0.00 0.00 +0.240 C BRANCH 42 43 ATOM 43 O LIG 1 -0.941 4.966 2.870 0.00 0.00 -0.446 OA BRANCH 43 44 ATOM 44 C LIG 1 -1.327 5.932 1.979 0.00 0.00 +0.318 C ATOM 45 O LIG 1 -1.839 5.733 0.885 0.00 0.00 -0.250 OA ATOM 46 C LIG 1 -1.035 7.293 2.534 0.00 0.00 +0.121 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 2 42 BRANCH 6 47 ATOM 47 O LIG 1 -0.930 -1.001 4.139 0.00 0.00 -0.446 OA BRANCH 47 48 ATOM 48 C LIG 1 -0.161 -1.993 4.675 0.00 0.00 +0.318 C ATOM 49 O LIG 1 0.845 -1.843 5.356 0.00 0.00 -0.250 OA ATOM 50 C LIG 1 -0.732 -3.328 4.304 0.00 0.00 +0.121 C ENDBRANCH 47 48 ENDBRANCH 6 47 TORSDOF 21 ENDMDL MODEL 4147 REMARK Name = DCSD004748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.333 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.163 C ATOM 4 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.036 C ATOM 5 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.239 C ATOM 6 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 7 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.281 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.450 OA BRANCH 8 13 ATOM 9 C LIG 1 -2.760 2.293 4.172 0.00 0.00 +0.078 A ATOM 10 C LIG 1 -2.183 2.226 5.440 0.00 0.00 +0.290 A ATOM 11 C LIG 1 -0.901 1.698 5.596 0.00 0.00 +0.078 A ATOM 12 C LIG 1 -0.197 1.237 4.483 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.142 A ATOM 14 C LIG 1 -2.056 1.833 3.059 0.00 0.00 +0.043 A BRANCH 10 15 ATOM 15 N LIG 1 -2.900 2.694 6.572 0.00 0.00 +0.081 N ATOM 16 O LIG 1 -2.362 2.624 7.704 0.00 0.00 +0.042 OA ATOM 17 O LIG 1 -4.051 3.166 6.411 0.00 0.00 -0.576 OA ENDBRANCH 10 15 ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 5 18 ATOM 18 O LIG 1 -0.300 -0.573 -2.098 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 0.418 -0.897 -3.214 0.00 0.00 +0.318 C ATOM 20 O LIG 1 1.487 -0.409 -3.553 0.00 0.00 -0.250 OA ATOM 21 C LIG 1 -0.302 -1.961 -3.987 0.00 0.00 +0.121 C ENDBRANCH 18 19 ENDBRANCH 5 18 BRANCH 6 22 ATOM 22 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.444 OA BRANCH 22 23 ATOM 23 C LIG 1 3.160 1.096 -0.245 0.00 0.00 +0.318 C ATOM 24 O LIG 1 3.587 0.626 -1.291 0.00 0.00 -0.250 OA ATOM 25 C LIG 1 3.864 2.154 0.549 0.00 0.00 +0.121 C ENDBRANCH 22 23 ENDBRANCH 6 22 BRANCH 7 26 ATOM 26 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.442 OA BRANCH 26 27 ATOM 27 C LIG 1 1.061 -2.631 2.409 0.00 0.00 +0.318 C ATOM 28 O LIG 1 0.114 -3.365 2.157 0.00 0.00 -0.250 OA ATOM 29 C LIG 1 2.092 -2.921 3.457 0.00 0.00 +0.121 C ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 9 ENDMDL MODEL 4148 REMARK Name = DCSD004749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.432 3.846 -2.556 0.00 0.00 +0.192 C ATOM 2 C LIG 1 -4.426 3.842 -4.088 0.00 0.00 +0.192 C ATOM 3 O LIG 1 -3.429 4.739 -4.582 0.00 0.00 -0.324 OA ATOM 4 C LIG 1 -2.110 4.359 -4.193 0.00 0.00 +0.281 C ATOM 5 C LIG 1 -1.966 4.366 -2.671 0.00 0.00 +0.267 C ATOM 6 C LIG 1 -3.044 3.510 -2.008 0.00 0.00 +0.243 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -1.833 3.036 -4.652 0.00 0.00 -0.324 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.934 2.948 -6.064 0.00 0.00 +0.192 C ATOM 9 C LIG 1 -1.005 1.854 -6.600 0.00 0.00 +0.193 C ATOM 10 O LIG 1 -1.413 0.575 -6.111 0.00 0.00 -0.314 OA ATOM 11 C LIG 1 -2.721 0.213 -6.549 0.00 0.00 +0.333 C ATOM 12 C LIG 1 -3.762 1.210 -6.040 0.00 0.00 +0.281 C ATOM 13 C LIG 1 -3.391 2.643 -6.419 0.00 0.00 +0.245 C BRANCH 11 14 ATOM 14 O LIG 1 -2.772 0.220 -7.976 0.00 0.00 -0.448 OA BRANCH 14 15 ATOM 15 C LIG 1 -3.107 -1.060 -8.486 0.00 0.00 +0.164 C ATOM 16 C LIG 1 -4.614 -1.142 -8.665 0.00 0.00 +0.154 C ATOM 17 N LIG 1 -4.904 -1.312 -9.906 0.00 0.00 -0.166 N ATOM 18 C LIG 1 -3.773 -1.371 -10.711 0.00 0.00 +0.102 A ATOM 19 C LIG 1 -3.694 -1.541 -12.078 0.00 0.00 +0.021 A ATOM 20 C LIG 1 -2.414 -1.564 -12.636 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -1.269 -1.417 -11.828 0.00 0.00 +0.045 A ATOM 22 BR LIG 1 0.417 -1.464 -12.710 0.00 0.00 -0.048 Br ATOM 23 C LIG 1 -1.381 -1.246 -10.444 0.00 0.00 +0.068 A ATOM 24 CL LIG 1 -0.010 -1.051 -9.415 0.00 0.00 -0.082 Cl ATOM 25 C LIG 1 -2.648 -1.226 -9.899 0.00 0.00 +0.066 A BRANCH 17 26 ATOM 26 O LIG 1 -6.171 -1.418 -10.385 0.00 0.00 -0.334 OA BRANCH 26 27 ATOM 27 C LIG 1 -6.674 -0.186 -10.716 0.00 0.00 +0.343 C ATOM 28 O LIG 1 -6.109 0.897 -10.616 0.00 0.00 -0.248 OA ATOM 29 C LIG 1 -8.071 -0.346 -11.239 0.00 0.00 +0.124 C ENDBRANCH 26 27 ENDBRANCH 17 26 ENDBRANCH 14 15 ENDBRANCH 11 14 BRANCH 12 30 ATOM 30 O LIG 1 -3.844 1.129 -4.617 0.00 0.00 -0.439 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.746 0.238 -4.125 0.00 0.00 +0.341 C ATOM 32 O LIG 1 -5.478 -0.484 -4.783 0.00 0.00 -0.245 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.734 0.251 -2.641 0.00 0.00 +0.076 A ATOM 34 C LIG 1 -4.407 1.421 -1.956 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -4.396 1.433 -0.561 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.712 0.274 0.149 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.039 -0.896 -0.536 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.050 -0.907 -1.931 0.00 0.00 +0.006 A ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 12 30 BRANCH 9 39 ATOM 39 C LIG 1 0.442 2.063 -6.163 0.00 0.00 +0.241 C BRANCH 39 40 ATOM 40 O LIG 1 0.889 3.309 -6.665 0.00 0.00 -0.443 OA BRANCH 40 41 ATOM 41 C LIG 1 2.174 3.655 -6.363 0.00 0.00 +0.341 C ATOM 42 O LIG 1 2.957 2.987 -5.705 0.00 0.00 -0.245 OA BRANCH 41 43 ATOM 43 C LIG 1 2.518 4.977 -6.943 0.00 0.00 +0.076 A ATOM 44 C LIG 1 1.570 5.682 -7.684 0.00 0.00 +0.006 A ATOM 45 C LIG 1 1.894 6.925 -8.229 0.00 0.00 +0.000 A ATOM 46 C LIG 1 3.166 7.462 -8.034 0.00 0.00 +0.000 A ATOM 47 C LIG 1 4.115 6.757 -7.293 0.00 0.00 +0.000 A ATOM 48 C LIG 1 3.791 5.514 -6.748 0.00 0.00 +0.006 A ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 9 39 BRANCH 13 49 ATOM 49 O LIG 1 -3.560 2.815 -7.827 0.00 0.00 -0.443 OA BRANCH 49 50 ATOM 50 C LIG 1 -3.897 4.067 -8.233 0.00 0.00 +0.341 C ATOM 51 O LIG 1 -4.064 5.039 -7.513 0.00 0.00 -0.245 OA BRANCH 50 52 ATOM 52 C LIG 1 -4.044 4.113 -9.709 0.00 0.00 +0.076 A ATOM 53 C LIG 1 -3.289 3.258 -10.512 0.00 0.00 +0.006 A ATOM 54 C LIG 1 -3.427 3.301 -11.900 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -4.320 4.199 -12.484 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -5.075 5.054 -11.681 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -4.937 5.011 -10.294 0.00 0.00 +0.006 A ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 13 49 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 6 58 ATOM 58 O LIG 1 -3.040 3.757 -0.601 0.00 0.00 -0.443 OA BRANCH 58 59 ATOM 59 C LIG 1 -2.224 2.960 0.137 0.00 0.00 +0.341 C ATOM 60 O LIG 1 -1.506 2.069 -0.290 0.00 0.00 -0.245 OA BRANCH 59 61 ATOM 61 C LIG 1 -2.312 3.316 1.575 0.00 0.00 +0.076 A ATOM 62 C LIG 1 -2.597 4.628 1.954 0.00 0.00 +0.006 A ATOM 63 C LIG 1 -2.680 4.962 3.305 0.00 0.00 +0.000 A ATOM 64 C LIG 1 -2.478 3.983 4.279 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -2.193 2.671 3.901 0.00 0.00 +0.000 A ATOM 66 C LIG 1 -2.110 2.337 2.549 0.00 0.00 +0.006 A ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 6 58 BRANCH 1 67 ATOM 67 O LIG 1 -5.346 2.880 -2.062 0.00 0.00 -0.324 OA BRANCH 67 70 ATOM 68 C LIG 1 -7.310 1.196 -0.653 0.00 0.00 +0.256 C ATOM 69 C LIG 1 -6.177 1.991 -0.006 0.00 0.00 +0.268 C ATOM 70 C LIG 1 -5.873 3.265 -0.793 0.00 0.00 +0.281 C ATOM 71 O LIG 1 -7.053 4.044 -0.976 0.00 0.00 -0.323 OA ATOM 72 C LIG 1 -8.057 3.352 -1.722 0.00 0.00 +0.205 C ATOM 73 C LIG 1 -8.506 2.096 -0.968 0.00 0.00 +0.243 C BRANCH 73 74 ATOM 74 O LIG 1 -9.429 1.347 -1.754 0.00 0.00 -0.443 OA BRANCH 74 75 ATOM 75 C LIG 1 -10.338 0.610 -1.063 0.00 0.00 +0.341 C ATOM 76 O LIG 1 -10.430 0.536 0.153 0.00 0.00 -0.245 OA BRANCH 75 77 ATOM 77 C LIG 1 -11.236 -0.121 -1.993 0.00 0.00 +0.076 A ATOM 78 C LIG 1 -10.767 -0.520 -3.245 0.00 0.00 +0.006 A ATOM 79 C LIG 1 -11.610 -1.206 -4.119 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -12.922 -1.494 -3.741 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -13.390 -1.096 -2.489 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -12.547 -0.409 -1.615 0.00 0.00 +0.006 A ENDBRANCH 75 77 ENDBRANCH 74 75 ENDBRANCH 73 74 BRANCH 72 83 ATOM 83 C LIG 1 -9.205 4.331 -1.947 0.00 0.00 +0.242 C BRANCH 83 84 ATOM 84 O LIG 1 -9.962 3.890 -3.059 0.00 0.00 -0.443 OA BRANCH 84 85 ATOM 85 C LIG 1 -11.036 4.657 -3.402 0.00 0.00 +0.341 C ATOM 86 O LIG 1 -11.393 5.678 -2.835 0.00 0.00 -0.245 OA BRANCH 85 87 ATOM 87 C LIG 1 -11.743 4.089 -4.577 0.00 0.00 +0.076 A ATOM 88 C LIG 1 -11.275 2.918 -5.173 0.00 0.00 +0.006 A ATOM 89 C LIG 1 -11.939 2.384 -6.278 0.00 0.00 +0.000 A ATOM 90 C LIG 1 -13.070 3.022 -6.787 0.00 0.00 +0.000 A ATOM 91 C LIG 1 -13.538 4.193 -6.191 0.00 0.00 +0.000 A ATOM 92 C LIG 1 -12.874 4.727 -5.087 0.00 0.00 +0.006 A ENDBRANCH 85 87 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 72 83 BRANCH 68 93 ATOM 93 O LIG 1 -6.843 0.621 -1.875 0.00 0.00 -0.441 OA BRANCH 93 94 ATOM 94 C LIG 1 -6.290 -0.616 -1.772 0.00 0.00 +0.341 C ATOM 95 O LIG 1 -6.162 -1.266 -0.746 0.00 0.00 -0.245 OA BRANCH 94 99 ATOM 96 C LIG 1 -5.009 -2.006 -5.606 0.00 0.00 +0.000 A ATOM 97 C LIG 1 -6.098 -1.140 -5.506 0.00 0.00 +0.000 A ATOM 98 C LIG 1 -6.516 -0.686 -4.255 0.00 0.00 +0.006 A ATOM 99 C LIG 1 -5.845 -1.099 -3.104 0.00 0.00 +0.076 A ATOM 100 C LIG 1 -4.756 -1.965 -3.203 0.00 0.00 +0.006 A ATOM 101 C LIG 1 -4.338 -2.419 -4.454 0.00 0.00 +0.000 A ENDBRANCH 94 99 ENDBRANCH 93 94 ENDBRANCH 68 93 BRANCH 69 102 ATOM 102 O LIG 1 -6.570 2.333 1.322 0.00 0.00 -0.440 OA BRANCH 102 103 ATOM 103 C LIG 1 -6.270 1.419 2.283 0.00 0.00 +0.341 C ATOM 104 O LIG 1 -5.703 0.351 2.110 0.00 0.00 -0.245 OA BRANCH 103 105 ATOM 105 C LIG 1 -6.730 1.891 3.613 0.00 0.00 +0.076 A ATOM 106 C LIG 1 -7.848 2.720 3.711 0.00 0.00 +0.006 A ATOM 107 C LIG 1 -8.280 3.163 4.961 0.00 0.00 +0.000 A ATOM 108 C LIG 1 -7.595 2.777 6.113 0.00 0.00 +0.000 A ATOM 109 C LIG 1 -6.478 1.948 6.016 0.00 0.00 +0.000 A ATOM 110 C LIG 1 -6.045 1.505 4.766 0.00 0.00 +0.006 A ENDBRANCH 103 105 ENDBRANCH 102 103 ENDBRANCH 69 102 ENDBRANCH 67 70 ENDBRANCH 1 67 BRANCH 2 111 ATOM 111 C LIG 1 -5.762 4.291 -4.671 0.00 0.00 +0.241 C BRANCH 111 112 ATOM 112 O LIG 1 -6.034 5.603 -4.215 0.00 0.00 -0.443 OA BRANCH 112 113 ATOM 113 C LIG 1 -7.202 6.162 -4.646 0.00 0.00 +0.341 C ATOM 114 O LIG 1 -8.019 5.630 -5.381 0.00 0.00 -0.245 OA BRANCH 113 115 ATOM 115 C LIG 1 -7.368 7.533 -4.102 0.00 0.00 +0.076 A ATOM 116 C LIG 1 -6.391 8.075 -3.267 0.00 0.00 +0.006 A ATOM 117 C LIG 1 -6.546 9.363 -2.755 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -7.679 10.110 -3.079 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -8.656 9.568 -3.914 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -8.501 8.280 -4.425 0.00 0.00 +0.006 A ENDBRANCH 113 115 ENDBRANCH 112 113 ENDBRANCH 111 112 ENDBRANCH 2 111 BRANCH 5 121 ATOM 121 O LIG 1 -2.094 5.702 -2.187 0.00 0.00 -0.440 OA BRANCH 121 122 ATOM 122 C LIG 1 -0.939 6.414 -2.100 0.00 0.00 +0.341 C ATOM 123 O LIG 1 0.177 6.016 -2.396 0.00 0.00 -0.245 OA BRANCH 122 124 ATOM 124 C LIG 1 -1.206 7.780 -1.583 0.00 0.00 +0.076 A ATOM 125 C LIG 1 -2.509 8.164 -1.267 0.00 0.00 +0.006 A ATOM 126 C LIG 1 -2.759 9.447 -0.781 0.00 0.00 +0.000 A ATOM 127 C LIG 1 -1.707 10.347 -0.613 0.00 0.00 +0.000 A ATOM 128 C LIG 1 -0.404 9.963 -0.930 0.00 0.00 +0.000 A ATOM 129 C LIG 1 -0.153 8.680 -1.415 0.00 0.00 +0.006 A ENDBRANCH 122 124 ENDBRANCH 121 122 ENDBRANCH 5 121 TORSDOF 41 ENDMDL MODEL 4149 REMARK Name = DCSD004750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.806 -0.026 -1.030 0.00 0.00 +0.186 C ATOM 2 C LIG 1 0.968 1.049 -1.610 0.00 0.00 +0.291 C ATOM 3 O LIG 1 -0.329 1.131 -1.121 0.00 0.00 -0.331 OA ATOM 4 C LIG 1 -0.955 -0.123 -0.843 0.00 0.00 +0.192 C ATOM 5 C LIG 1 -0.203 -0.913 0.259 0.00 0.00 +0.194 C ATOM 6 O LIG 1 -0.405 -0.300 1.568 0.00 0.00 -0.331 OA ATOM 7 C LIG 1 -1.747 -0.103 1.918 0.00 0.00 +0.260 C ATOM 8 O LIG 1 -2.790 0.172 1.028 0.00 0.00 -0.325 OA ATOM 9 C LIG 1 -2.203 0.132 -0.152 0.00 0.00 +0.170 C ATOM 10 O LIG 1 1.558 1.877 -2.351 0.00 0.00 -0.188 OA ATOM 11 C LIG 1 1.260 -0.954 -0.049 0.00 0.00 +0.200 C ATOM 12 O LIG 1 1.974 -1.827 0.503 0.00 0.00 -0.219 OA ENDROOT BRANCH 7 13 ATOM 13 C LIG 1 -2.024 0.081 3.307 0.00 0.00 +0.034 A ATOM 14 C LIG 1 -3.157 0.484 3.841 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -3.423 0.665 5.196 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -2.539 0.434 5.987 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -1.284 -0.001 5.573 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -1.083 -0.148 4.389 0.00 0.00 +0.001 A ENDBRANCH 7 13 BRANCH 1 22 ATOM 19 C LIG 1 4.659 -1.224 -2.983 0.00 0.00 +0.096 C ATOM 20 C LIG 1 3.230 -0.988 -2.479 0.00 0.00 +0.242 C ATOM 21 O LIG 1 2.441 -1.608 -3.178 0.00 0.00 -0.273 OA ATOM 22 N LIG 1 3.091 -0.195 -1.428 0.00 0.00 -0.199 NA ENDBRANCH 1 22 TORSDOF 2 ENDMDL MODEL 4150 REMARK Name = DCSD004751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.561 0.831 -1.064 0.00 0.00 +0.196 C ATOM 2 C LIG 1 -0.427 0.714 -2.000 0.00 0.00 +0.292 C ATOM 3 O LIG 1 0.763 0.264 -1.440 0.00 0.00 -0.331 OA ATOM 4 C LIG 1 1.041 0.760 -0.128 0.00 0.00 +0.193 C ATOM 5 C LIG 1 -0.038 0.335 0.900 0.00 0.00 +0.204 C ATOM 6 O LIG 1 0.072 -1.076 1.240 0.00 0.00 -0.330 OA ATOM 7 C LIG 1 1.349 -1.478 1.651 0.00 0.00 +0.260 C ATOM 8 O LIG 1 2.559 -0.936 1.207 0.00 0.00 -0.325 OA ATOM 9 C LIG 1 2.180 0.041 0.405 0.00 0.00 +0.170 C ATOM 10 O LIG 1 -0.693 0.865 -3.221 0.00 0.00 -0.188 OA ATOM 11 C LIG 1 -1.395 0.587 0.349 0.00 0.00 +0.216 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 1.427 -2.703 2.384 0.00 0.00 +0.034 A ATOM 13 C LIG 1 2.515 -3.377 2.684 0.00 0.00 +0.001 A ATOM 14 C LIG 1 2.587 -4.572 3.395 0.00 0.00 -0.000 A ATOM 15 C LIG 1 1.557 -5.063 3.791 0.00 0.00 -0.000 A ATOM 16 C LIG 1 0.324 -4.465 3.552 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.294 -3.428 2.931 0.00 0.00 +0.001 A ENDBRANCH 7 12 BRANCH 1 21 ATOM 18 C LIG 1 -4.395 2.981 -1.924 0.00 0.00 +0.096 C ATOM 19 C LIG 1 -3.011 2.500 -1.471 0.00 0.00 +0.242 C ATOM 20 O LIG 1 -2.319 3.464 -1.174 0.00 0.00 -0.273 OA ATOM 21 N LIG 1 -2.796 1.191 -1.473 0.00 0.00 -0.198 NA ENDBRANCH 1 21 BRANCH 11 22 ATOM 22 O LIG 1 -2.480 0.605 1.190 0.00 0.00 -0.448 OA BRANCH 22 23 ATOM 23 C LIG 1 -3.197 -0.546 1.163 0.00 0.00 +0.318 C ATOM 24 O LIG 1 -3.058 -1.581 0.536 0.00 0.00 -0.250 OA ATOM 25 C LIG 1 -4.412 -0.545 2.080 0.00 0.00 +0.121 C ENDBRANCH 22 23 ENDBRANCH 11 22 TORSDOF 4 ENDMDL MODEL 4151 REMARK Name = DCSD004752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.548 -2.887 2.401 0.00 0.00 +0.322 C ATOM 2 O LIG 1 1.863 -3.272 1.210 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 2.082 -4.642 0.870 0.00 0.00 +0.181 C ATOM 4 C LIG 1 1.534 -5.556 1.971 0.00 0.00 +0.180 C ATOM 5 C LIG 1 2.152 -5.202 3.325 0.00 0.00 +0.218 C ATOM 6 C LIG 1 2.059 -3.701 3.598 0.00 0.00 +0.254 C ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 1.445 -5.910 4.345 0.00 0.00 -0.217 OA ATOM 8 H LIG 1 0.522 -5.619 4.289 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 6 9 ATOM 9 O LIG 1 2.863 -3.402 4.739 0.00 0.00 -0.213 OA ATOM 10 H LIG 1 3.768 -3.667 4.513 0.00 0.00 +0.000 HD ENDBRANCH 6 9 BRANCH 1 11 ATOM 11 O LIG 1 2.301 -1.528 2.675 0.00 0.00 -0.451 OA BRANCH 11 13 ATOM 12 C LIG 1 1.675 0.106 1.064 0.00 0.00 +0.033 C ATOM 13 C LIG 1 2.715 -0.696 1.662 0.00 0.00 +0.140 C ATOM 14 C LIG 1 3.994 -0.583 1.267 0.00 0.00 +0.054 C ATOM 15 C LIG 1 4.399 0.375 0.176 0.00 0.00 +0.202 C ATOM 16 O LIG 1 4.950 1.528 0.855 0.00 0.00 -0.444 OA ATOM 17 C LIG 1 5.122 2.716 0.231 0.00 0.00 +0.341 C ATOM 18 O LIG 1 5.788 3.623 0.719 0.00 0.00 -0.245 OA ATOM 19 C LIG 1 4.447 2.894 -1.061 0.00 0.00 +0.074 C ATOM 20 C LIG 1 3.550 2.012 -1.519 0.00 0.00 -0.030 C ATOM 21 C LIG 1 2.847 2.229 -2.830 0.00 0.00 +0.027 C ATOM 22 C LIG 1 3.236 0.740 -0.775 0.00 0.00 +0.085 C ATOM 23 C LIG 1 1.897 0.790 -0.069 0.00 0.00 -0.015 C ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 3 24 ATOM 24 C LIG 1 1.399 -4.886 -0.473 0.00 0.00 +0.214 C BRANCH 24 25 ATOM 25 O LIG 1 1.952 -3.998 -1.427 0.00 0.00 -0.218 OA ATOM 26 H LIG 1 1.503 -4.172 -2.272 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 3 24 BRANCH 4 27 ATOM 27 O LIG 1 1.843 -6.918 1.687 0.00 0.00 -0.326 OA BRANCH 27 28 ATOM 28 C LIG 1 0.667 -7.707 1.591 0.00 0.00 +0.270 C ATOM 29 O LIG 1 -0.053 -7.650 2.821 0.00 0.00 -0.326 OA ATOM 30 C LIG 1 -1.257 -8.418 2.788 0.00 0.00 +0.183 C ATOM 31 C LIG 1 -0.936 -9.900 2.568 0.00 0.00 +0.214 C ATOM 32 C LIG 1 -0.105 -10.091 1.299 0.00 0.00 +0.220 C ATOM 33 C LIG 1 1.091 -9.141 1.273 0.00 0.00 +0.241 C BRANCH 31 34 ATOM 34 O LIG 1 -2.137 -10.654 2.429 0.00 0.00 -0.218 OA ATOM 35 H LIG 1 -2.594 -10.304 1.648 0.00 0.00 +0.000 HD ENDBRANCH 31 34 BRANCH 32 36 ATOM 36 O LIG 1 0.366 -11.440 1.265 0.00 0.00 -0.217 OA ATOM 37 H LIG 1 0.904 -11.561 2.062 0.00 0.00 +0.000 HD ENDBRANCH 32 36 BRANCH 33 38 ATOM 38 O LIG 1 1.674 -9.188 -0.029 0.00 0.00 -0.215 OA ATOM 39 H LIG 1 0.984 -8.907 -0.649 0.00 0.00 +0.000 HD ENDBRANCH 33 38 BRANCH 30 40 ATOM 40 C LIG 1 -1.982 -8.175 4.108 0.00 0.00 +0.214 C BRANCH 40 41 ATOM 41 O LIG 1 -2.231 -6.787 4.237 0.00 0.00 -0.218 OA ATOM 42 H LIG 1 -2.692 -6.657 5.083 0.00 0.00 +0.000 HD ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 13 ENDMDL MODEL 4152 REMARK Name = DCSD004753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.121 -0.679 -0.448 0.00 0.00 +0.187 C ATOM 2 C LIG 1 1.059 -0.491 1.094 0.00 0.00 +0.292 C ATOM 3 O LIG 1 0.347 0.726 1.388 0.00 0.00 -0.324 OA ATOM 4 C LIG 1 -1.009 0.713 0.940 0.00 0.00 +0.183 C ATOM 5 C LIG 1 -1.052 0.620 -0.586 0.00 0.00 +0.214 C ATOM 6 O LIG 1 2.292 -0.332 1.546 0.00 0.00 -0.188 OA ATOM 7 C LIG 1 -0.280 -0.606 -1.076 0.00 0.00 +0.209 C ENDROOT BRANCH 1 10 ATOM 8 C LIG 1 2.873 -2.035 -1.576 0.00 0.00 +0.242 C ATOM 9 O LIG 1 3.506 -1.102 -2.059 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 1.737 -1.946 -0.803 0.00 0.00 -0.199 N ATOM 11 H LIG 1 1.312 -2.801 -0.466 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 3.332 -3.435 -1.813 0.00 0.00 +0.096 C ENDBRANCH 1 10 BRANCH 5 13 ATOM 13 O LIG 1 -2.411 0.527 -1.005 0.00 0.00 -0.218 OA ATOM 14 H LIG 1 -2.767 -0.285 -0.612 0.00 0.00 +0.000 HD ENDBRANCH 5 13 BRANCH 7 15 ATOM 15 O LIG 1 -0.133 -0.525 -2.495 0.00 0.00 -0.218 OA ATOM 16 H LIG 1 0.378 0.280 -2.670 0.00 0.00 +0.000 HD ENDBRANCH 7 15 BRANCH 4 17 ATOM 17 C LIG 1 -1.670 1.992 1.446 0.00 0.00 +0.214 C BRANCH 17 18 ATOM 18 O LIG 1 -1.602 2.004 2.860 0.00 0.00 -0.218 OA ATOM 19 H LIG 1 -2.028 2.825 3.159 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 5 ENDMDL MODEL 4153 REMARK Name = DCSD004754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.436 3.159 0.249 0.00 0.00 +0.333 C ATOM 2 O LIG 1 -0.562 4.042 0.758 0.00 0.00 -0.312 OA ATOM 3 C LIG 1 -0.345 4.381 2.129 0.00 0.00 +0.206 C ATOM 4 C LIG 1 0.983 5.128 2.288 0.00 0.00 +0.243 C ATOM 5 C LIG 1 2.139 4.303 1.718 0.00 0.00 +0.257 C ATOM 6 C LIG 1 1.819 3.806 0.309 0.00 0.00 +0.281 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.476 1.969 1.037 0.00 0.00 -0.450 OA BRANCH 7 9 ATOM 8 C LIG 1 -1.747 1.174 1.487 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -0.510 1.050 0.747 0.00 0.00 +0.143 C ATOM 10 C LIG 1 -0.344 0.068 -0.153 0.00 0.00 +0.092 C ATOM 11 C LIG 1 -1.415 -0.944 -0.455 0.00 0.00 +0.041 C ATOM 12 C LIG 1 -2.816 -0.566 0.059 0.00 0.00 +0.031 C ATOM 13 C LIG 1 -2.822 0.435 1.177 0.00 0.00 -0.023 C BRANCH 10 14 ATOM 14 C LIG 1 0.975 -0.050 -0.901 0.00 0.00 +0.387 C ATOM 15 O LIG 1 1.024 0.595 -1.980 0.00 0.00 -0.241 OA ATOM 16 O LIG 1 1.833 -0.775 -0.336 0.00 0.00 -0.241 OA ENDBRANCH 10 14 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 17 ATOM 17 C LIG 1 -1.536 5.223 2.577 0.00 0.00 +0.242 C BRANCH 17 18 ATOM 18 O LIG 1 -2.719 4.468 2.388 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.889 5.085 2.744 0.00 0.00 +0.318 C ATOM 20 O LIG 1 -3.993 6.214 3.204 0.00 0.00 -0.250 OA ATOM 21 C LIG 1 -5.051 4.172 2.491 0.00 0.00 +0.121 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 BRANCH 4 22 ATOM 22 O LIG 1 1.253 5.375 3.665 0.00 0.00 -0.446 OA BRANCH 22 23 ATOM 23 C LIG 1 2.001 6.487 3.931 0.00 0.00 +0.318 C ATOM 24 O LIG 1 2.448 7.271 3.105 0.00 0.00 -0.250 OA ATOM 25 C LIG 1 2.203 6.619 5.410 0.00 0.00 +0.121 C ENDBRANCH 22 23 ENDBRANCH 4 22 BRANCH 5 26 ATOM 26 O LIG 1 3.304 5.128 1.671 0.00 0.00 -0.444 OA BRANCH 26 27 ATOM 27 C LIG 1 4.492 4.478 1.837 0.00 0.00 +0.318 C ATOM 28 O LIG 1 4.642 3.277 2.018 0.00 0.00 -0.250 OA ATOM 29 C LIG 1 5.619 5.463 1.765 0.00 0.00 +0.121 C ENDBRANCH 26 27 ENDBRANCH 5 26 BRANCH 6 30 ATOM 30 O LIG 1 2.810 2.849 -0.065 0.00 0.00 -0.442 OA BRANCH 30 31 ATOM 31 C LIG 1 3.109 2.798 -1.396 0.00 0.00 +0.318 C ATOM 32 O LIG 1 2.612 3.487 -2.276 0.00 0.00 -0.250 OA ATOM 33 C LIG 1 4.158 1.755 -1.638 0.00 0.00 +0.121 C ENDBRANCH 30 31 ENDBRANCH 6 30 TORSDOF 12 ENDMDL MODEL 4154 REMARK Name = DCSD004755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.282 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.336 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.312 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.206 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.243 C ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.439 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.242 -3.300 0.925 0.00 0.00 +0.341 C ATOM 9 O LIG 1 0.071 -3.387 2.102 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 C LIG 1 -0.827 -4.426 0.153 0.00 0.00 +0.076 A ATOM 11 C LIG 1 -1.161 -4.251 -1.190 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -1.711 -5.309 -1.915 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.927 -6.540 -1.297 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.593 -6.715 0.046 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -1.043 -5.657 0.771 0.00 0.00 +0.006 A ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 3 16 ATOM 16 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.417 OA BRANCH 16 17 ATOM 17 C LIG 1 0.383 0.524 3.357 0.00 0.00 +0.343 C ATOM 18 O LIG 1 0.333 -0.581 3.875 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 C LIG 1 0.980 1.709 4.024 0.00 0.00 +0.076 A ATOM 20 C LIG 1 0.498 2.986 3.737 0.00 0.00 +0.006 A ATOM 21 C LIG 1 1.058 4.099 4.364 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.101 3.935 5.276 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.583 2.658 5.562 0.00 0.00 +0.000 A ATOM 24 C LIG 1 2.022 1.545 4.936 0.00 0.00 +0.006 A ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 3 16 BRANCH 1 25 ATOM 25 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.441 OA BRANCH 25 26 ATOM 26 C LIG 1 3.247 0.384 0.751 0.00 0.00 +0.341 C ATOM 27 O LIG 1 3.757 -0.712 0.579 0.00 0.00 -0.245 OA BRANCH 26 31 ATOM 28 C LIG 1 5.259 3.631 2.670 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.299 3.886 1.691 0.00 0.00 +0.000 A ATOM 30 C LIG 1 3.643 2.827 1.064 0.00 0.00 +0.006 A ATOM 31 C LIG 1 3.946 1.512 1.418 0.00 0.00 +0.076 A ATOM 32 C LIG 1 4.906 1.257 2.397 0.00 0.00 +0.006 A ATOM 33 C LIG 1 5.562 2.316 3.024 0.00 0.00 +0.000 A ENDBRANCH 26 31 ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 5 34 ATOM 34 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 34 35 ATOM 35 O LIG 1 -2.449 0.746 -2.214 0.00 0.00 -0.443 OA BRANCH 35 36 ATOM 36 C LIG 1 -3.402 1.107 -3.122 0.00 0.00 +0.341 C ATOM 37 O LIG 1 -3.777 2.246 -3.347 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.946 -0.084 -3.822 0.00 0.00 +0.076 A ATOM 39 C LIG 1 -3.466 -1.357 -3.510 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -3.978 -2.475 -4.168 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.968 -2.321 -5.138 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.447 -1.049 -5.450 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -4.936 0.069 -4.792 0.00 0.00 +0.006 A ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 5 34 BRANCH 6 44 ATOM 44 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.443 OA BRANCH 44 45 ATOM 45 C LIG 1 1.601 0.773 -3.189 0.00 0.00 +0.341 C ATOM 46 O LIG 1 1.497 -0.389 -3.551 0.00 0.00 -0.245 OA BRANCH 45 47 ATOM 47 C LIG 1 2.376 1.794 -3.940 0.00 0.00 +0.076 A ATOM 48 C LIG 1 2.449 3.103 -3.464 0.00 0.00 +0.006 A ATOM 49 C LIG 1 3.177 4.061 -4.168 0.00 0.00 +0.000 A ATOM 50 C LIG 1 3.832 3.711 -5.349 0.00 0.00 +0.000 A ATOM 51 C LIG 1 3.759 2.401 -5.825 0.00 0.00 +0.000 A ATOM 52 C LIG 1 3.031 1.443 -5.120 0.00 0.00 +0.006 A ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 6 44 TORSDOF 16 ENDMDL MODEL 4155 REMARK Name = DCSD004756 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.220 1.210 -0.768 0.00 0.00 +0.186 C ATOM 2 C LIG 1 -0.950 1.196 0.580 0.00 0.00 +0.309 C ATOM 3 O LIG 1 -1.418 -0.121 0.887 0.00 0.00 -0.316 OA ATOM 4 C LIG 1 -0.366 -1.086 0.982 0.00 0.00 +0.184 C ATOM 5 C LIG 1 0.394 -1.192 -0.345 0.00 0.00 +0.214 C ATOM 6 C LIG 1 0.907 0.173 -0.811 0.00 0.00 +0.209 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 1.384 6.698 -2.640 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.559 5.616 -2.962 0.00 0.00 +0.005 A ATOM 9 C LIG 1 0.593 4.527 -2.117 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -0.140 3.263 -2.183 0.00 0.00 +0.255 C ATOM 11 O LIG 1 -0.935 2.978 -3.059 0.00 0.00 -0.270 OA ATOM 12 N LIG 1 0.271 2.532 -1.085 0.00 0.00 -0.216 N ATOM 13 C LIG 1 1.204 3.209 -0.325 0.00 0.00 +0.255 C ATOM 14 O LIG 1 1.781 2.873 0.693 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 1.405 4.494 -0.993 0.00 0.00 +0.058 A ATOM 16 C LIG 1 2.228 5.550 -0.656 0.00 0.00 +0.005 A ATOM 17 C LIG 1 2.210 6.665 -1.498 0.00 0.00 +0.000 A ENDBRANCH 1 12 BRANCH 5 18 ATOM 18 O LIG 1 1.518 -2.059 -0.204 0.00 0.00 -0.218 OA ATOM 19 H LIG 1 2.099 -1.651 0.456 0.00 0.00 +0.000 HD ENDBRANCH 5 18 BRANCH 6 20 ATOM 20 O LIG 1 1.375 0.058 -2.156 0.00 0.00 -0.218 OA ATOM 21 H LIG 1 0.615 -0.226 -2.686 0.00 0.00 +0.000 HD ENDBRANCH 6 20 BRANCH 2 22 ATOM 22 O LIG 1 -2.016 2.145 0.572 0.00 0.00 -0.451 OA BRANCH 22 23 ATOM 23 C LIG 1 -2.324 2.730 1.770 0.00 0.00 +0.142 A ATOM 24 C LIG 1 -2.232 4.114 1.914 0.00 0.00 +0.040 A ATOM 25 C LIG 1 -2.544 4.711 3.135 0.00 0.00 +0.040 A ATOM 26 C LIG 1 -2.949 3.923 4.213 0.00 0.00 +0.139 A ATOM 27 C LIG 1 -3.042 2.539 4.069 0.00 0.00 +0.040 A ATOM 28 C LIG 1 -2.729 1.942 2.847 0.00 0.00 +0.040 A BRANCH 26 29 ATOM 29 O LIG 1 -3.254 4.505 5.405 0.00 0.00 -0.471 OA ATOM 30 C LIG 1 -3.138 5.925 5.482 0.00 0.00 +0.253 C ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 2 22 BRANCH 4 31 ATOM 31 C LIG 1 -1.011 -2.410 1.381 0.00 0.00 +0.214 C BRANCH 31 32 ATOM 32 O LIG 1 -1.680 -2.231 2.616 0.00 0.00 -0.218 OA ATOM 33 H LIG 1 -2.082 -3.085 2.850 0.00 0.00 +0.000 HD ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 8 ENDMDL MODEL 4156 REMARK Name = DCSD004757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.178 -5.368 2.009 0.00 0.00 +0.281 C ATOM 2 O LIG 1 -2.219 -5.598 3.416 0.00 0.00 -0.323 OA ATOM 3 C LIG 1 -1.706 -6.882 3.777 0.00 0.00 +0.205 C ATOM 4 C LIG 1 -0.229 -6.992 3.386 0.00 0.00 +0.243 C ATOM 5 C LIG 1 -0.040 -6.704 1.896 0.00 0.00 +0.256 C ATOM 6 C LIG 1 -0.740 -5.408 1.492 0.00 0.00 +0.268 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.712 -4.077 1.716 0.00 0.00 -0.323 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.131 -4.090 1.734 0.00 0.00 +0.171 C BRANCH 8 10 ATOM 9 C LIG 1 -5.410 -2.426 0.377 0.00 0.00 -0.002 C ATOM 10 C LIG 1 -4.626 -2.717 1.421 0.00 0.00 +0.006 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 11 ATOM 11 C LIG 1 -1.918 -7.045 5.279 0.00 0.00 +0.242 C BRANCH 11 12 ATOM 12 O LIG 1 -1.188 -6.033 5.949 0.00 0.00 -0.446 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.271 -6.038 7.317 0.00 0.00 +0.318 C ATOM 14 O LIG 1 -1.914 -6.830 7.993 0.00 0.00 -0.250 OA ATOM 15 C LIG 1 -0.453 -4.919 7.887 0.00 0.00 +0.121 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 4 16 ATOM 16 O LIG 1 0.258 -8.306 3.648 0.00 0.00 -0.446 OA BRANCH 16 17 ATOM 17 C LIG 1 1.590 -8.397 3.937 0.00 0.00 +0.318 C ATOM 18 O LIG 1 2.383 -7.466 3.988 0.00 0.00 -0.250 OA ATOM 19 C LIG 1 1.958 -9.828 4.188 0.00 0.00 +0.121 C ENDBRANCH 16 17 ENDBRANCH 4 16 BRANCH 5 20 ATOM 20 O LIG 1 -0.595 -7.790 1.151 0.00 0.00 -0.444 OA BRANCH 20 21 ATOM 21 C LIG 1 0.283 -8.471 0.360 0.00 0.00 +0.318 C ATOM 22 O LIG 1 1.478 -8.238 0.237 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 -0.434 -9.574 -0.356 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 5 20 BRANCH 6 24 ATOM 24 O LIG 1 -0.744 -5.325 0.067 0.00 0.00 -0.443 OA BRANCH 24 25 ATOM 25 C LIG 1 0.349 -4.728 -0.492 0.00 0.00 +0.318 C ATOM 26 O LIG 1 1.310 -4.269 0.110 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 0.208 -4.713 -1.984 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 12 ENDMDL MODEL 4157 REMARK Name = DCSD004759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.063 -0.770 0.562 0.00 0.00 +0.256 C ATOM 2 C LIG 1 1.216 0.562 -0.177 0.00 0.00 +0.273 C ATOM 3 C LIG 1 -0.053 1.395 -0.063 0.00 0.00 +0.323 C ATOM 4 F LIG 1 0.076 2.484 -0.871 0.00 0.00 -0.200 F ATOM 5 O LIG 1 -1.183 0.671 -0.537 0.00 0.00 -0.319 OA ATOM 6 C LIG 1 -1.427 -0.529 0.207 0.00 0.00 +0.205 C ATOM 7 C LIG 1 -0.218 -1.480 0.120 0.00 0.00 +0.243 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 0.981 -0.542 1.969 0.00 0.00 -0.444 OA BRANCH 8 9 ATOM 9 C LIG 1 1.479 -1.539 2.758 0.00 0.00 +0.318 C ATOM 10 O LIG 1 1.978 -2.587 2.371 0.00 0.00 -0.250 OA ATOM 11 C LIG 1 1.327 -1.163 4.201 0.00 0.00 +0.121 C ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 12 ATOM 12 O LIG 1 2.307 1.300 0.360 0.00 0.00 -0.443 OA BRANCH 12 13 ATOM 13 C LIG 1 3.525 1.067 -0.217 0.00 0.00 +0.318 C ATOM 14 O LIG 1 3.749 0.293 -1.138 0.00 0.00 -0.250 OA ATOM 15 C LIG 1 4.573 1.908 0.446 0.00 0.00 +0.121 C ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 6 16 ATOM 16 C LIG 1 -2.699 -1.158 -0.349 0.00 0.00 +0.242 C BRANCH 16 17 ATOM 17 O LIG 1 -2.984 -2.332 0.391 0.00 0.00 -0.446 OA BRANCH 17 18 ATOM 18 C LIG 1 -4.106 -3.022 0.014 0.00 0.00 +0.318 C ATOM 19 O LIG 1 -4.867 -2.712 -0.893 0.00 0.00 -0.250 OA ATOM 20 C LIG 1 -4.280 -4.233 0.879 0.00 0.00 +0.121 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 6 16 BRANCH 7 21 ATOM 21 O LIG 1 -0.064 -1.934 -1.223 0.00 0.00 -0.446 OA BRANCH 21 22 ATOM 22 C LIG 1 0.454 -3.189 -1.367 0.00 0.00 +0.318 C ATOM 23 O LIG 1 0.790 -3.940 -0.462 0.00 0.00 -0.250 OA ATOM 24 C LIG 1 0.557 -3.530 -2.823 0.00 0.00 +0.121 C ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 9 ENDMDL MODEL 4158 REMARK Name = DCSD004760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.322 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.185 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.214 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.221 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 1.486 -1.781 -1.437 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.826 -1.944 2.445 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.451 OA BRANCH 13 18 ATOM 14 C LIG 1 -2.760 2.293 4.172 0.00 0.00 +0.078 A ATOM 15 C LIG 1 -2.183 2.226 5.440 0.00 0.00 +0.290 A ATOM 16 C LIG 1 -0.901 1.698 5.596 0.00 0.00 +0.078 A ATOM 17 C LIG 1 -0.197 1.237 4.483 0.00 0.00 +0.043 A ATOM 18 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.142 A ATOM 19 C LIG 1 -2.056 1.833 3.059 0.00 0.00 +0.043 A BRANCH 15 20 ATOM 20 N LIG 1 -2.900 2.694 6.572 0.00 0.00 +0.081 N ATOM 21 O LIG 1 -2.362 2.624 7.704 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 -4.051 3.166 6.411 0.00 0.00 -0.576 OA ENDBRANCH 15 20 ENDBRANCH 13 18 ENDBRANCH 1 13 BRANCH 3 23 ATOM 23 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.214 C BRANCH 23 24 ATOM 24 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 25 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 8 ENDMDL MODEL 4159 REMARK Name = DCSD004761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.255 1.567 -3.390 0.00 0.00 +0.270 C ATOM 2 O LIG 1 2.810 2.838 -3.724 0.00 0.00 -0.326 OA ATOM 3 C LIG 1 4.222 2.783 -3.933 0.00 0.00 +0.180 C ATOM 4 C LIG 1 4.548 1.869 -5.119 0.00 0.00 +0.214 C ATOM 5 C LIG 1 3.950 0.477 -4.910 0.00 0.00 +0.220 C ATOM 6 C LIG 1 2.474 0.563 -4.522 0.00 0.00 +0.241 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 2.045 -0.731 -4.100 0.00 0.00 -0.215 OA ATOM 8 H LIG 1 2.599 -0.970 -3.341 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 5 9 ATOM 9 O LIG 1 4.072 -0.256 -6.130 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 3.581 0.243 -6.799 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 4 11 ATOM 11 O LIG 1 5.958 1.727 -5.265 0.00 0.00 -0.218 OA ATOM 12 H LIG 1 6.281 1.320 -4.446 0.00 0.00 +0.000 HD ENDBRANCH 4 11 BRANCH 3 13 ATOM 13 C LIG 1 4.696 4.203 -4.158 0.00 0.00 +0.177 C BRANCH 13 14 ATOM 14 O LIG 1 4.352 4.990 -3.029 0.00 0.00 -0.326 OA BRANCH 14 15 ATOM 15 C LIG 1 4.345 6.381 -3.348 0.00 0.00 +0.270 C ATOM 16 O LIG 1 3.135 6.714 -4.026 0.00 0.00 -0.326 OA ATOM 17 C LIG 1 1.972 6.391 -3.262 0.00 0.00 +0.183 C ATOM 18 C LIG 1 1.950 7.200 -1.961 0.00 0.00 +0.214 C ATOM 19 C LIG 1 3.234 6.975 -1.162 0.00 0.00 +0.220 C ATOM 20 C LIG 1 4.471 7.161 -2.040 0.00 0.00 +0.241 C BRANCH 20 21 ATOM 21 O LIG 1 4.612 8.552 -2.327 0.00 0.00 -0.215 OA ATOM 22 H LIG 1 5.401 8.639 -2.883 0.00 0.00 +0.000 HD ENDBRANCH 20 21 BRANCH 19 23 ATOM 23 O LIG 1 3.273 7.919 -0.090 0.00 0.00 -0.217 OA ATOM 24 H LIG 1 4.095 7.750 0.393 0.00 0.00 +0.000 HD ENDBRANCH 19 23 BRANCH 18 25 ATOM 25 O LIG 1 0.848 6.805 -1.148 0.00 0.00 -0.218 OA ATOM 26 H LIG 1 0.979 5.866 -0.942 0.00 0.00 +0.000 HD ENDBRANCH 18 25 BRANCH 17 27 ATOM 27 C LIG 1 0.761 6.683 -4.142 0.00 0.00 +0.214 C BRANCH 27 28 ATOM 28 O LIG 1 0.864 5.908 -5.322 0.00 0.00 -0.218 OA ATOM 29 H LIG 1 0.083 6.110 -5.866 0.00 0.00 +0.000 HD ENDBRANCH 27 28 ENDBRANCH 17 27 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 1 30 ATOM 30 O LIG 1 0.849 1.693 -3.186 0.00 0.00 -0.326 OA BRANCH 30 31 ATOM 31 C LIG 1 0.560 2.224 -1.902 0.00 0.00 +0.177 C BRANCH 31 36 ATOM 32 C LIG 1 -3.158 1.135 -1.836 0.00 0.00 +0.220 C ATOM 33 C LIG 1 -3.638 2.220 -2.808 0.00 0.00 +0.243 C ATOM 34 C LIG 1 -2.830 3.530 -2.633 0.00 0.00 +0.302 C ATOM 35 O LIG 1 -1.427 3.232 -2.746 0.00 0.00 -0.324 OA ATOM 36 C LIG 1 -0.953 2.336 -1.739 0.00 0.00 +0.180 C ATOM 37 O LIG 1 -3.136 4.337 -3.635 0.00 0.00 -0.187 OA ATOM 38 C LIG 1 -1.639 0.977 -1.881 0.00 0.00 +0.214 C BRANCH 38 39 ATOM 39 O LIG 1 -1.217 0.131 -0.814 0.00 0.00 -0.218 OA ATOM 40 H LIG 1 -1.495 0.564 0.008 0.00 0.00 +0.000 HD ENDBRANCH 38 39 BRANCH 33 41 ATOM 41 O LIG 1 -5.020 2.475 -2.541 0.00 0.00 -0.215 OA ATOM 42 H LIG 1 -5.295 3.161 -3.167 0.00 0.00 +0.000 HD ENDBRANCH 33 41 BRANCH 32 43 ATOM 43 O LIG 1 -3.775 -0.097 -2.213 0.00 0.00 -0.217 OA ATOM 44 H LIG 1 -3.472 -0.290 -3.112 0.00 0.00 +0.000 HD ENDBRANCH 32 43 ENDBRANCH 31 36 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 17 ENDMDL MODEL 4160 REMARK Name = DCSD004762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.454 -2.936 2.505 0.00 0.00 +0.311 C ATOM 2 O LIG 1 1.290 -3.650 2.932 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 1.010 -3.492 4.326 0.00 0.00 +0.184 C ATOM 4 C LIG 1 2.174 -4.013 5.175 0.00 0.00 +0.214 C ATOM 5 C LIG 1 3.500 -3.356 4.777 0.00 0.00 +0.211 C ATOM 6 C LIG 1 3.696 -3.427 3.260 0.00 0.00 +0.198 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 4.879 -2.705 2.850 0.00 0.00 -0.198 N ATOM 8 H LIG 1 5.145 -1.876 3.374 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 5.664 -3.087 1.779 0.00 0.00 +0.242 C ATOM 10 O LIG 1 5.480 -4.055 1.050 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 6.835 -2.194 1.534 0.00 0.00 +0.096 C ENDBRANCH 6 7 BRANCH 4 12 ATOM 12 O LIG 1 1.944 -3.736 6.555 0.00 0.00 -0.218 OA ATOM 13 H LIG 1 1.904 -2.771 6.639 0.00 0.00 +0.000 HD ENDBRANCH 4 12 BRANCH 5 14 ATOM 14 O LIG 1 4.572 -4.054 5.413 0.00 0.00 -0.218 OA ATOM 15 H LIG 1 4.529 -4.968 5.095 0.00 0.00 +0.000 HD ENDBRANCH 5 14 BRANCH 1 16 ATOM 16 O LIG 1 2.301 -1.528 2.675 0.00 0.00 -0.451 OA BRANCH 16 18 ATOM 17 C LIG 1 0.647 0.181 2.646 0.00 0.00 +0.033 C ATOM 18 C LIG 1 1.225 -0.981 2.016 0.00 0.00 +0.140 C ATOM 19 C LIG 1 0.754 -1.445 0.847 0.00 0.00 +0.054 C ATOM 20 C LIG 1 -0.405 -0.783 0.146 0.00 0.00 +0.202 C ATOM 21 O LIG 1 0.183 0.028 -0.898 0.00 0.00 -0.444 OA ATOM 22 C LIG 1 -0.509 1.008 -1.522 0.00 0.00 +0.341 C ATOM 23 O LIG 1 -0.106 1.545 -2.548 0.00 0.00 -0.245 OA ATOM 24 C LIG 1 -1.768 1.436 -0.899 0.00 0.00 +0.074 C ATOM 25 C LIG 1 -2.130 1.024 0.323 0.00 0.00 -0.030 C ATOM 26 C LIG 1 -3.409 1.499 0.955 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -1.306 0.033 1.102 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -0.530 0.676 2.232 0.00 0.00 -0.015 C ENDBRANCH 16 18 ENDBRANCH 1 16 BRANCH 3 29 ATOM 29 C LIG 1 -0.287 -4.246 4.607 0.00 0.00 +0.214 C BRANCH 29 30 ATOM 30 O LIG 1 -1.310 -3.700 3.795 0.00 0.00 -0.218 OA ATOM 31 H LIG 1 -2.124 -4.193 3.991 0.00 0.00 +0.000 HD ENDBRANCH 29 30 ENDBRANCH 3 29 TORSDOF 7 ENDMDL MODEL 4161 REMARK Name = DCSD004763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.063 -0.770 0.562 0.00 0.00 +0.256 C ATOM 2 C LIG 1 1.216 0.562 -0.177 0.00 0.00 +0.273 C ATOM 3 C LIG 1 -0.053 1.395 -0.063 0.00 0.00 +0.323 C ATOM 4 F LIG 1 0.076 2.484 -0.871 0.00 0.00 -0.200 F ATOM 5 O LIG 1 -1.183 0.671 -0.537 0.00 0.00 -0.319 OA ATOM 6 C LIG 1 -1.427 -0.529 0.207 0.00 0.00 +0.205 C ATOM 7 C LIG 1 -0.218 -1.480 0.120 0.00 0.00 +0.243 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 0.981 -0.542 1.969 0.00 0.00 -0.444 OA BRANCH 8 9 ATOM 9 C LIG 1 1.478 -1.538 2.764 0.00 0.00 +0.316 C ATOM 10 O LIG 1 1.974 -2.581 2.355 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 C LIG 1 1.330 -1.171 4.245 0.00 0.00 +0.090 C ATOM 12 C LIG 1 2.125 0.108 4.539 0.00 0.00 +0.011 C ATOM 13 C LIG 1 1.882 -2.313 5.114 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -0.154 -0.967 4.576 0.00 0.00 +0.011 C ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 15 ATOM 15 O LIG 1 2.307 1.300 0.360 0.00 0.00 -0.443 OA BRANCH 15 16 ATOM 16 C LIG 1 3.530 1.070 -0.214 0.00 0.00 +0.316 C ATOM 17 O LIG 1 3.732 0.290 -1.137 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 C LIG 1 4.615 1.922 0.453 0.00 0.00 +0.090 C ATOM 19 C LIG 1 4.284 3.409 0.271 0.00 0.00 +0.011 C ATOM 20 C LIG 1 5.973 1.629 -0.204 0.00 0.00 +0.011 C ATOM 21 C LIG 1 4.697 1.570 1.944 0.00 0.00 +0.011 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 6 22 ATOM 22 C LIG 1 -2.699 -1.158 -0.349 0.00 0.00 +0.242 C BRANCH 22 23 ATOM 23 O LIG 1 -2.984 -2.332 0.391 0.00 0.00 -0.446 OA BRANCH 23 24 ATOM 24 C LIG 1 -4.107 -3.027 0.017 0.00 0.00 +0.316 C ATOM 25 O LIG 1 -4.856 -2.699 -0.896 0.00 0.00 -0.250 OA BRANCH 24 26 ATOM 26 C LIG 1 -4.303 -4.269 0.893 0.00 0.00 +0.090 C ATOM 27 C LIG 1 -3.098 -5.206 0.729 0.00 0.00 +0.011 C ATOM 28 C LIG 1 -5.575 -5.011 0.454 0.00 0.00 +0.011 C ATOM 29 C LIG 1 -4.454 -3.844 2.359 0.00 0.00 +0.011 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 6 22 BRANCH 7 30 ATOM 30 O LIG 1 -0.064 -1.934 -1.223 0.00 0.00 -0.446 OA BRANCH 30 31 ATOM 31 C LIG 1 0.455 -3.192 -1.373 0.00 0.00 +0.316 C ATOM 32 O LIG 1 0.785 -3.927 -0.451 0.00 0.00 -0.250 OA BRANCH 31 33 ATOM 33 C LIG 1 0.569 -3.557 -2.857 0.00 0.00 +0.090 C ATOM 34 C LIG 1 -0.825 -3.545 -3.497 0.00 0.00 +0.011 C ATOM 35 C LIG 1 1.169 -4.966 -2.993 0.00 0.00 +0.011 C ATOM 36 C LIG 1 1.491 -2.553 -3.562 0.00 0.00 +0.011 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 13 ENDMDL MODEL 4162 REMARK Name = DCSD004764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.256 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.268 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.281 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.323 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.205 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.243 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -1.446 -1.056 2.238 0.00 0.00 -0.325 OA ATOM 8 C LIG 1 -2.199 -0.302 3.175 0.00 0.00 +0.177 C ENDBRANCH 3 7 BRANCH 1 9 ATOM 9 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.444 OA BRANCH 9 10 ATOM 10 C LIG 1 3.322 -1.319 -0.485 0.00 0.00 +0.316 C ATOM 11 O LIG 1 3.747 -0.780 0.530 0.00 0.00 -0.250 OA BRANCH 10 12 ATOM 12 C LIG 1 4.130 -2.290 -1.353 0.00 0.00 +0.090 C ATOM 13 C LIG 1 3.432 -3.656 -1.380 0.00 0.00 +0.011 C ATOM 14 C LIG 1 5.537 -2.460 -0.758 0.00 0.00 +0.011 C ATOM 15 C LIG 1 4.255 -1.724 -2.774 0.00 0.00 +0.011 C ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 2 16 ATOM 16 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.443 OA BRANCH 16 17 ATOM 17 C LIG 1 1.065 -2.634 2.414 0.00 0.00 +0.316 C ATOM 18 O LIG 1 0.110 -3.353 2.145 0.00 0.00 -0.250 OA BRANCH 17 19 ATOM 19 C LIG 1 2.109 -2.945 3.491 0.00 0.00 +0.090 C ATOM 20 C LIG 1 3.246 -3.774 2.878 0.00 0.00 +0.011 C ATOM 21 C LIG 1 1.454 -3.756 4.620 0.00 0.00 +0.011 C ATOM 22 C LIG 1 2.655 -1.633 4.070 0.00 0.00 +0.011 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 5 23 ATOM 23 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 23 24 ATOM 24 O LIG 1 -2.449 0.746 -2.214 0.00 0.00 -0.446 OA BRANCH 24 25 ATOM 25 C LIG 1 -3.408 1.109 -3.127 0.00 0.00 +0.316 C ATOM 26 O LIG 1 -3.767 2.262 -3.335 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.971 -0.118 -3.852 0.00 0.00 +0.090 C ATOM 28 C LIG 1 -2.843 -0.824 -4.617 0.00 0.00 +0.011 C ATOM 29 C LIG 1 -5.049 0.327 -4.853 0.00 0.00 +0.011 C ATOM 30 C LIG 1 -4.602 -1.072 -2.830 0.00 0.00 +0.011 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 BRANCH 6 31 ATOM 31 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.446 OA BRANCH 31 32 ATOM 32 C LIG 1 1.069 1.038 -3.414 0.00 0.00 +0.316 C ATOM 33 O LIG 1 0.484 0.101 -3.943 0.00 0.00 -0.250 OA BRANCH 32 34 ATOM 34 C LIG 1 1.929 2.059 -4.166 0.00 0.00 +0.090 C ATOM 35 C LIG 1 1.332 3.462 -3.990 0.00 0.00 +0.011 C ATOM 36 C LIG 1 1.948 1.710 -5.663 0.00 0.00 +0.011 C ATOM 37 C LIG 1 3.365 2.016 -3.626 0.00 0.00 +0.011 C ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 14 ENDMDL MODEL 4163 REMARK Name = DCSD004765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.309 0.089 1.222 0.00 0.00 +0.256 C ATOM 2 C LIG 1 0.043 -1.256 0.576 0.00 0.00 +0.271 C ATOM 3 C LIG 1 -0.294 -1.260 -0.936 0.00 0.00 +0.313 C ATOM 4 O LIG 1 0.349 -0.133 -1.559 0.00 0.00 -0.321 OA ATOM 5 C LIG 1 -0.099 1.127 -1.057 0.00 0.00 +0.205 C ATOM 6 O LIG 1 0.232 -2.350 -1.470 0.00 0.00 -0.186 OA ATOM 7 C LIG 1 0.263 1.260 0.423 0.00 0.00 +0.243 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 0.242 0.101 2.541 0.00 0.00 -0.444 OA BRANCH 8 9 ATOM 9 C LIG 1 -0.456 0.823 3.470 0.00 0.00 +0.316 C ATOM 10 O LIG 1 -1.491 1.440 3.247 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 C LIG 1 0.236 0.755 4.835 0.00 0.00 +0.090 C ATOM 12 C LIG 1 0.288 -0.702 5.312 0.00 0.00 +0.011 C ATOM 13 C LIG 1 -0.559 1.586 5.855 0.00 0.00 +0.011 C ATOM 14 C LIG 1 1.653 1.332 4.720 0.00 0.00 +0.011 C ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 15 ATOM 15 O LIG 1 -0.715 -2.276 1.234 0.00 0.00 -0.443 OA BRANCH 15 16 ATOM 16 C LIG 1 0.014 -3.222 1.899 0.00 0.00 +0.316 C ATOM 17 O LIG 1 1.237 -3.249 1.964 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 C LIG 1 -0.912 -4.251 2.556 0.00 0.00 +0.090 C ATOM 19 C LIG 1 -1.817 -3.548 3.577 0.00 0.00 +0.011 C ATOM 20 C LIG 1 -0.068 -5.310 3.283 0.00 0.00 +0.011 C ATOM 21 C LIG 1 -1.757 -4.941 1.477 0.00 0.00 +0.011 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 5 22 ATOM 22 C LIG 1 0.560 2.216 -1.898 0.00 0.00 +0.242 C BRANCH 22 23 ATOM 23 O LIG 1 1.964 2.111 -1.751 0.00 0.00 -0.446 OA BRANCH 23 24 ATOM 24 C LIG 1 2.718 3.023 -2.447 0.00 0.00 +0.316 C ATOM 25 O LIG 1 2.256 3.899 -3.169 0.00 0.00 -0.250 OA BRANCH 24 26 ATOM 26 C LIG 1 4.215 2.802 -2.203 0.00 0.00 +0.090 C ATOM 27 C LIG 1 4.523 2.985 -0.711 0.00 0.00 +0.011 C ATOM 28 C LIG 1 5.023 3.831 -3.010 0.00 0.00 +0.011 C ATOM 29 C LIG 1 4.605 1.391 -2.662 0.00 0.00 +0.011 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 5 22 BRANCH 7 30 ATOM 30 O LIG 1 -0.270 2.483 0.923 0.00 0.00 -0.446 OA BRANCH 30 31 ATOM 31 C LIG 1 0.642 3.374 1.422 0.00 0.00 +0.316 C ATOM 32 O LIG 1 1.852 3.187 1.463 0.00 0.00 -0.250 OA BRANCH 31 33 ATOM 33 C LIG 1 -0.057 4.641 1.925 0.00 0.00 +0.090 C ATOM 34 C LIG 1 0.489 5.861 1.171 0.00 0.00 +0.011 C ATOM 35 C LIG 1 0.219 4.818 3.427 0.00 0.00 +0.011 C ATOM 36 C LIG 1 -1.571 4.511 1.709 0.00 0.00 +0.011 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 13 ENDMDL MODEL 4164 REMARK Name = DCSD004766 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.322 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.181 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.214 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.221 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 1.486 -1.781 -1.437 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.826 -1.944 2.445 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.451 OA BRANCH 13 18 ATOM 14 C LIG 1 -2.760 2.293 4.172 0.00 0.00 +0.078 A ATOM 15 C LIG 1 -2.183 2.226 5.440 0.00 0.00 +0.290 A ATOM 16 C LIG 1 -0.901 1.698 5.596 0.00 0.00 +0.078 A ATOM 17 C LIG 1 -0.197 1.237 4.483 0.00 0.00 +0.043 A ATOM 18 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.142 A ATOM 19 C LIG 1 -2.056 1.833 3.059 0.00 0.00 +0.043 A BRANCH 15 20 ATOM 20 N LIG 1 -2.900 2.694 6.572 0.00 0.00 +0.081 N ATOM 21 O LIG 1 -2.362 2.624 7.704 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 -4.051 3.166 6.411 0.00 0.00 -0.576 OA ENDBRANCH 15 20 ENDBRANCH 13 18 ENDBRANCH 1 13 BRANCH 3 23 ATOM 23 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.177 C BRANCH 23 24 ATOM 24 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.326 OA BRANCH 24 25 ATOM 25 C LIG 1 -3.832 3.067 -1.543 0.00 0.00 +0.270 C ATOM 26 O LIG 1 -3.341 4.282 -2.107 0.00 0.00 -0.326 OA ATOM 27 C LIG 1 -4.296 4.916 -2.959 0.00 0.00 +0.183 C ATOM 28 C LIG 1 -5.543 5.309 -2.160 0.00 0.00 +0.214 C ATOM 29 C LIG 1 -6.136 4.091 -1.449 0.00 0.00 +0.220 C ATOM 30 C LIG 1 -5.063 3.327 -0.676 0.00 0.00 +0.241 C BRANCH 28 31 ATOM 31 O LIG 1 -5.214 6.282 -1.171 0.00 0.00 -0.218 OA ATOM 32 H LIG 1 -4.841 7.042 -1.645 0.00 0.00 +0.000 HD ENDBRANCH 28 31 BRANCH 29 33 ATOM 33 O LIG 1 -7.139 4.543 -0.538 0.00 0.00 -0.217 OA ATOM 34 H LIG 1 -7.806 5.001 -1.071 0.00 0.00 +0.000 HD ENDBRANCH 29 33 BRANCH 30 35 ATOM 35 O LIG 1 -5.617 2.083 -0.250 0.00 0.00 -0.215 OA ATOM 36 H LIG 1 -5.880 1.610 -1.054 0.00 0.00 +0.000 HD ENDBRANCH 30 35 BRANCH 27 37 ATOM 37 C LIG 1 -4.617 3.938 -4.086 0.00 0.00 +0.214 C BRANCH 37 38 ATOM 38 O LIG 1 -5.154 4.666 -5.175 0.00 0.00 -0.218 OA ATOM 39 H LIG 1 -5.349 4.024 -5.879 0.00 0.00 +0.000 HD ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 14 ENDMDL MODEL 4165 REMARK Name = DCSD004767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.256 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.268 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.281 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.323 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.205 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.243 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -1.446 -1.056 2.238 0.00 0.00 -0.325 OA ATOM 8 C LIG 1 -2.199 -0.302 3.175 0.00 0.00 +0.177 C ENDBRANCH 3 7 BRANCH 1 9 ATOM 9 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.444 OA BRANCH 9 10 ATOM 10 C LIG 1 3.322 -1.319 -0.485 0.00 0.00 +0.316 C ATOM 11 O LIG 1 3.747 -0.780 0.530 0.00 0.00 -0.250 OA BRANCH 10 12 ATOM 12 C LIG 1 4.130 -2.290 -1.353 0.00 0.00 +0.090 C ATOM 13 C LIG 1 3.432 -3.656 -1.380 0.00 0.00 +0.011 C ATOM 14 C LIG 1 5.537 -2.460 -0.758 0.00 0.00 +0.011 C ATOM 15 C LIG 1 4.255 -1.724 -2.774 0.00 0.00 +0.011 C ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 2 16 ATOM 16 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.443 OA BRANCH 16 17 ATOM 17 C LIG 1 1.065 -2.634 2.414 0.00 0.00 +0.316 C ATOM 18 O LIG 1 0.110 -3.353 2.145 0.00 0.00 -0.250 OA BRANCH 17 19 ATOM 19 C LIG 1 2.109 -2.945 3.491 0.00 0.00 +0.090 C ATOM 20 C LIG 1 3.246 -3.774 2.878 0.00 0.00 +0.011 C ATOM 21 C LIG 1 1.454 -3.756 4.620 0.00 0.00 +0.011 C ATOM 22 C LIG 1 2.655 -1.633 4.070 0.00 0.00 +0.011 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 5 23 ATOM 23 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 23 24 ATOM 24 O LIG 1 -2.449 0.746 -2.214 0.00 0.00 -0.446 OA BRANCH 24 25 ATOM 25 C LIG 1 -3.408 1.109 -3.127 0.00 0.00 +0.316 C ATOM 26 O LIG 1 -3.767 2.262 -3.335 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.971 -0.118 -3.852 0.00 0.00 +0.090 C ATOM 28 C LIG 1 -2.843 -0.824 -4.617 0.00 0.00 +0.011 C ATOM 29 C LIG 1 -5.049 0.327 -4.853 0.00 0.00 +0.011 C ATOM 30 C LIG 1 -4.602 -1.072 -2.830 0.00 0.00 +0.011 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 BRANCH 6 31 ATOM 31 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.446 OA BRANCH 31 32 ATOM 32 C LIG 1 1.069 1.038 -3.414 0.00 0.00 +0.316 C ATOM 33 O LIG 1 0.484 0.101 -3.943 0.00 0.00 -0.250 OA BRANCH 32 34 ATOM 34 C LIG 1 1.929 2.059 -4.166 0.00 0.00 +0.090 C ATOM 35 C LIG 1 1.332 3.462 -3.990 0.00 0.00 +0.011 C ATOM 36 C LIG 1 1.948 1.710 -5.663 0.00 0.00 +0.011 C ATOM 37 C LIG 1 3.365 2.016 -3.626 0.00 0.00 +0.011 C ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 14 ENDMDL MODEL 4166 REMARK Name = DCSD004768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.063 -0.770 0.562 0.00 0.00 +0.256 C ATOM 2 C LIG 1 1.216 0.562 -0.177 0.00 0.00 +0.273 C ATOM 3 C LIG 1 -0.053 1.395 -0.063 0.00 0.00 +0.323 C ATOM 4 F LIG 1 0.076 2.484 -0.871 0.00 0.00 -0.200 F ATOM 5 O LIG 1 -1.183 0.671 -0.537 0.00 0.00 -0.319 OA ATOM 6 C LIG 1 -1.427 -0.529 0.207 0.00 0.00 +0.205 C ATOM 7 C LIG 1 -0.218 -1.480 0.120 0.00 0.00 +0.243 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 0.981 -0.542 1.969 0.00 0.00 -0.444 OA BRANCH 8 9 ATOM 9 C LIG 1 1.478 -1.538 2.764 0.00 0.00 +0.316 C ATOM 10 O LIG 1 1.974 -2.581 2.355 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 C LIG 1 1.330 -1.171 4.245 0.00 0.00 +0.090 C ATOM 12 C LIG 1 2.125 0.108 4.539 0.00 0.00 +0.011 C ATOM 13 C LIG 1 1.882 -2.313 5.114 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -0.154 -0.967 4.576 0.00 0.00 +0.011 C ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 15 ATOM 15 O LIG 1 2.307 1.300 0.360 0.00 0.00 -0.443 OA BRANCH 15 16 ATOM 16 C LIG 1 3.530 1.070 -0.214 0.00 0.00 +0.316 C ATOM 17 O LIG 1 3.732 0.290 -1.137 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 C LIG 1 4.615 1.922 0.453 0.00 0.00 +0.090 C ATOM 19 C LIG 1 4.284 3.409 0.271 0.00 0.00 +0.011 C ATOM 20 C LIG 1 5.973 1.629 -0.204 0.00 0.00 +0.011 C ATOM 21 C LIG 1 4.697 1.570 1.944 0.00 0.00 +0.011 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 6 22 ATOM 22 C LIG 1 -2.699 -1.158 -0.349 0.00 0.00 +0.242 C BRANCH 22 23 ATOM 23 O LIG 1 -2.984 -2.332 0.391 0.00 0.00 -0.446 OA BRANCH 23 24 ATOM 24 C LIG 1 -4.107 -3.027 0.017 0.00 0.00 +0.316 C ATOM 25 O LIG 1 -4.856 -2.699 -0.896 0.00 0.00 -0.250 OA BRANCH 24 26 ATOM 26 C LIG 1 -4.303 -4.269 0.893 0.00 0.00 +0.090 C ATOM 27 C LIG 1 -3.098 -5.206 0.729 0.00 0.00 +0.011 C ATOM 28 C LIG 1 -5.575 -5.011 0.454 0.00 0.00 +0.011 C ATOM 29 C LIG 1 -4.454 -3.844 2.359 0.00 0.00 +0.011 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 6 22 BRANCH 7 30 ATOM 30 O LIG 1 -0.064 -1.934 -1.223 0.00 0.00 -0.446 OA BRANCH 30 31 ATOM 31 C LIG 1 0.455 -3.192 -1.373 0.00 0.00 +0.316 C ATOM 32 O LIG 1 0.785 -3.927 -0.451 0.00 0.00 -0.250 OA BRANCH 31 33 ATOM 33 C LIG 1 0.569 -3.557 -2.857 0.00 0.00 +0.090 C ATOM 34 C LIG 1 -0.825 -3.545 -3.497 0.00 0.00 +0.011 C ATOM 35 C LIG 1 1.169 -4.966 -2.993 0.00 0.00 +0.011 C ATOM 36 C LIG 1 1.491 -2.553 -3.562 0.00 0.00 +0.011 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 13 ENDMDL MODEL 4167 REMARK Name = DCSD004769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.932 -1.635 -0.406 0.00 0.00 +0.154 C ATOM 2 O LIG 1 -0.452 -1.562 -0.440 0.00 0.00 -0.335 OA ATOM 3 C LIG 1 -0.755 -0.248 -0.952 0.00 0.00 +0.284 C ATOM 4 O LIG 1 -1.823 0.373 -0.239 0.00 0.00 -0.316 OA ATOM 5 C LIG 1 -1.217 1.213 0.755 0.00 0.00 +0.189 C ATOM 6 O LIG 1 0.201 1.273 0.538 0.00 0.00 -0.338 OA ATOM 7 C LIG 1 -1.486 0.617 2.157 0.00 0.00 +0.061 C ATOM 8 C LIG 1 -1.807 2.638 0.630 0.00 0.00 +0.061 C ATOM 9 C LIG 1 0.446 0.636 -0.715 0.00 0.00 +0.193 C ATOM 10 C LIG 1 1.529 -0.353 -0.593 0.00 0.00 +0.090 C ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 3.725 -4.907 1.980 0.00 0.00 +0.067 C ATOM 12 C LIG 1 2.631 -4.352 1.083 0.00 0.00 +0.235 C ATOM 13 O LIG 1 2.673 -3.027 0.611 0.00 0.00 -0.328 OA ATOM 14 C LIG 1 1.492 -2.912 -0.101 0.00 0.00 +0.175 C ATOM 15 C LIG 1 0.875 -4.151 0.076 0.00 0.00 +0.177 C ATOM 16 O LIG 1 1.479 -5.103 0.780 0.00 0.00 -0.328 OA ENDBRANCH 1 14 BRANCH 10 17 ATOM 17 C LIG 1 2.941 -0.042 -0.634 0.00 0.00 +0.043 C ATOM 18 S LIG 1 3.738 1.012 0.426 0.00 0.00 -0.049 S BRANCH 17 19 ATOM 19 S LIG 1 3.820 -0.828 -1.961 0.00 0.00 -0.110 S ATOM 20 C LIG 1 3.617 0.444 -3.213 0.00 0.00 +0.074 C ENDBRANCH 17 19 ENDBRANCH 10 17 TORSDOF 3 ENDMDL MODEL 4168 REMARK Name = DCSD004770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.549 -0.433 -0.439 0.00 0.00 +0.250 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.045 -1.847 -0.456 0.00 0.00 +0.046 N ATOM 3 O LIG 1 -0.208 -2.725 -0.241 0.00 0.00 +0.035 OA ATOM 4 O LIG 1 -2.241 -2.011 -0.701 0.00 0.00 -0.581 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.425 0.287 0.618 0.00 0.00 +0.077 C BRANCH 5 6 ATOM 6 C LIG 1 -1.221 -0.199 2.062 0.00 0.00 +0.019 C BRANCH 6 7 ATOM 7 C LIG 1 -2.156 0.507 3.042 0.00 0.00 +0.114 C BRANCH 7 8 ATOM 8 C LIG 1 -2.022 0.117 4.518 0.00 0.00 +0.365 C ATOM 9 O LIG 1 -1.102 -0.698 4.801 0.00 0.00 -0.246 OA ATOM 10 O LIG 1 -2.874 0.660 5.278 0.00 0.00 -0.246 OA ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 11 ATOM 11 C LIG 1 0.956 -0.488 -0.091 0.00 0.00 +0.077 C BRANCH 11 12 ATOM 12 C LIG 1 1.694 0.863 -0.114 0.00 0.00 +0.019 C BRANCH 12 13 ATOM 13 C LIG 1 3.187 0.701 0.168 0.00 0.00 +0.114 C BRANCH 13 14 ATOM 14 C LIG 1 4.023 1.986 0.186 0.00 0.00 +0.365 C ATOM 15 O LIG 1 3.346 3.047 0.062 0.00 0.00 -0.246 OA ATOM 16 O LIG 1 5.268 1.843 0.333 0.00 0.00 -0.246 OA ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 1 17 ATOM 17 C LIG 1 -0.829 0.127 -1.860 0.00 0.00 +0.088 C BRANCH 17 18 ATOM 18 C LIG 1 -0.031 -0.492 -3.015 0.00 0.00 +0.121 C BRANCH 18 19 ATOM 19 C LIG 1 -0.264 0.082 -4.417 0.00 0.00 +0.365 C ATOM 20 O LIG 1 -1.101 1.022 -4.503 0.00 0.00 -0.246 OA ATOM 21 O LIG 1 0.411 -0.476 -5.329 0.00 0.00 -0.246 OA ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 12 ENDMDL MODEL 4169 REMARK Name = DCSD004771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.712 1.205 0.421 0.00 0.00 +0.219 C ATOM 2 C LIG 1 1.392 -0.150 0.199 0.00 0.00 +0.230 C ATOM 3 C LIG 1 0.533 -1.261 0.823 0.00 0.00 +0.240 C ATOM 4 O LIG 1 -0.796 -1.221 0.287 0.00 0.00 -0.336 OA ATOM 5 C LIG 1 -1.484 0.005 0.576 0.00 0.00 +0.150 C ATOM 6 C LIG 1 -2.912 -0.146 0.065 0.00 0.00 +0.035 C ATOM 7 C LIG 1 -0.746 1.196 -0.051 0.00 0.00 +0.212 C ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 1.142 -2.572 0.609 0.00 0.00 -0.097 NA ATOM 9 H LIG 1 2.136 -2.636 0.635 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 0.552 -3.374 0.649 0.00 0.00 +0.000 HD ENDBRANCH 3 8 BRANCH 1 11 ATOM 11 O LIG 1 1.428 2.247 -0.231 0.00 0.00 -0.217 OA ATOM 12 H LIG 1 1.378 2.066 -1.183 0.00 0.00 +0.000 HD ENDBRANCH 1 11 BRANCH 2 13 ATOM 13 O LIG 1 2.686 -0.129 0.804 0.00 0.00 -0.216 OA ATOM 14 H LIG 1 2.543 0.041 1.747 0.00 0.00 +0.000 HD ENDBRANCH 2 13 BRANCH 7 15 ATOM 15 O LIG 1 -1.371 2.423 0.324 0.00 0.00 -0.218 OA ATOM 16 H LIG 1 -1.319 2.474 1.290 0.00 0.00 +0.000 HD ENDBRANCH 7 15 TORSDOF 4 ENDMDL MODEL 4170 REMARK Name = DCSD004772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.282 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.335 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.312 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.206 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.243 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.421 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.873 1.437 3.077 0.00 0.00 +0.318 C ATOM 9 O LIG 1 -2.029 1.113 3.324 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 C LIG 1 -0.114 2.555 3.798 0.00 0.00 +0.090 C ATOM 11 C LIG 1 1.117 1.969 4.502 0.00 0.00 +0.011 C ATOM 12 C LIG 1 -1.030 3.201 4.851 0.00 0.00 +0.011 C ATOM 13 C LIG 1 0.308 3.625 2.782 0.00 0.00 +0.011 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 5 14 ATOM 14 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 14 15 ATOM 15 O LIG 1 -2.449 0.746 -2.214 0.00 0.00 -0.446 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.408 1.109 -3.127 0.00 0.00 +0.316 C ATOM 17 O LIG 1 -3.767 2.262 -3.335 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 C LIG 1 -3.971 -0.118 -3.852 0.00 0.00 +0.090 C ATOM 19 C LIG 1 -2.843 -0.824 -4.617 0.00 0.00 +0.011 C ATOM 20 C LIG 1 -5.049 0.327 -4.853 0.00 0.00 +0.011 C ATOM 21 C LIG 1 -4.602 -1.072 -2.830 0.00 0.00 +0.011 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 BRANCH 2 22 ATOM 22 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.442 OA BRANCH 22 23 ATOM 23 C LIG 1 1.065 -2.634 2.414 0.00 0.00 +0.316 C ATOM 24 O LIG 1 0.110 -3.353 2.145 0.00 0.00 -0.250 OA BRANCH 23 25 ATOM 25 C LIG 1 2.109 -2.945 3.491 0.00 0.00 +0.090 C ATOM 26 C LIG 1 3.246 -3.774 2.878 0.00 0.00 +0.011 C ATOM 27 C LIG 1 1.454 -3.756 4.620 0.00 0.00 +0.011 C ATOM 28 C LIG 1 2.655 -1.633 4.070 0.00 0.00 +0.011 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 2 22 BRANCH 6 29 ATOM 29 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.446 OA BRANCH 29 30 ATOM 30 C LIG 1 1.069 1.038 -3.414 0.00 0.00 +0.316 C ATOM 31 O LIG 1 0.484 0.101 -3.943 0.00 0.00 -0.250 OA BRANCH 30 32 ATOM 32 C LIG 1 1.929 2.059 -4.166 0.00 0.00 +0.090 C ATOM 33 C LIG 1 1.332 3.462 -3.990 0.00 0.00 +0.011 C ATOM 34 C LIG 1 1.948 1.710 -5.663 0.00 0.00 +0.011 C ATOM 35 C LIG 1 3.365 2.016 -3.626 0.00 0.00 +0.011 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 1 36 ATOM 36 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.444 OA BRANCH 36 37 ATOM 37 C LIG 1 3.322 -1.319 -0.485 0.00 0.00 +0.316 C ATOM 38 O LIG 1 3.747 -0.780 0.530 0.00 0.00 -0.250 OA BRANCH 37 39 ATOM 39 C LIG 1 4.130 -2.290 -1.353 0.00 0.00 +0.090 C ATOM 40 C LIG 1 3.432 -3.656 -1.380 0.00 0.00 +0.011 C ATOM 41 C LIG 1 5.537 -2.460 -0.758 0.00 0.00 +0.011 C ATOM 42 C LIG 1 4.255 -1.724 -2.774 0.00 0.00 +0.011 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 16 ENDMDL MODEL 4171 REMARK Name = DCSD004773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.648 3.313 5.075 0.00 0.00 +0.270 C ATOM 2 O LIG 1 -2.503 2.852 4.030 0.00 0.00 -0.326 OA ATOM 3 C LIG 1 -1.776 2.417 2.880 0.00 0.00 +0.180 C ATOM 4 C LIG 1 -0.884 1.223 3.236 0.00 0.00 +0.180 C ATOM 5 C LIG 1 0.048 1.572 4.397 0.00 0.00 +0.217 C ATOM 6 C LIG 1 -0.726 2.194 5.559 0.00 0.00 +0.240 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 0.215 2.722 6.493 0.00 0.00 -0.215 OA ATOM 8 H LIG 1 0.733 3.387 6.015 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 5 9 ATOM 9 O LIG 1 0.683 0.373 4.845 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 -0.027 -0.223 5.127 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 4 11 ATOM 11 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.326 OA BRANCH 11 12 ATOM 12 C LIG 1 0.230 -0.538 2.150 0.00 0.00 +0.270 C ATOM 13 O LIG 1 -0.777 -1.272 1.455 0.00 0.00 -0.326 OA ATOM 14 C LIG 1 -0.935 -0.840 0.102 0.00 0.00 +0.183 C ATOM 15 C LIG 1 0.359 -1.073 -0.684 0.00 0.00 +0.214 C ATOM 16 C LIG 1 1.540 -0.381 -0.002 0.00 0.00 +0.220 C ATOM 17 C LIG 1 1.595 -0.723 1.486 0.00 0.00 +0.241 C BRANCH 17 18 ATOM 18 O LIG 1 2.009 -2.082 1.620 0.00 0.00 -0.215 OA ATOM 19 H LIG 1 2.035 -2.269 2.570 0.00 0.00 +0.000 HD ENDBRANCH 17 18 BRANCH 16 20 ATOM 20 O LIG 1 2.746 -0.818 -0.629 0.00 0.00 -0.217 OA ATOM 21 H LIG 1 3.470 -0.363 -0.175 0.00 0.00 +0.000 HD ENDBRANCH 16 20 BRANCH 15 22 ATOM 22 O LIG 1 0.241 -0.548 -2.004 0.00 0.00 -0.218 OA ATOM 23 H LIG 1 0.088 0.405 -1.909 0.00 0.00 +0.000 HD ENDBRANCH 15 22 BRANCH 14 24 ATOM 24 C LIG 1 -2.112 -1.615 -0.483 0.00 0.00 +0.214 C BRANCH 24 25 ATOM 25 O LIG 1 -3.259 -1.354 0.305 0.00 0.00 -0.218 OA ATOM 26 H LIG 1 -3.994 -1.857 -0.086 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 14 24 ENDBRANCH 11 12 ENDBRANCH 4 11 BRANCH 3 27 ATOM 27 C LIG 1 -2.802 2.068 1.806 0.00 0.00 +0.214 C BRANCH 27 28 ATOM 28 O LIG 1 -3.589 3.216 1.544 0.00 0.00 -0.218 OA ATOM 29 H LIG 1 -4.234 2.970 0.859 0.00 0.00 +0.000 HD ENDBRANCH 27 28 ENDBRANCH 3 27 BRANCH 1 30 ATOM 30 O LIG 1 -2.433 3.742 6.187 0.00 0.00 -0.326 OA BRANCH 30 34 ATOM 31 C LIG 1 -5.331 6.667 6.691 0.00 0.00 +0.322 C ATOM 32 O LIG 1 -3.996 7.059 6.378 0.00 0.00 -0.316 OA ATOM 33 C LIG 1 -3.041 6.038 6.673 0.00 0.00 +0.181 C ATOM 34 C LIG 1 -3.313 4.794 5.822 0.00 0.00 +0.180 C ATOM 35 C LIG 1 -4.748 4.304 6.024 0.00 0.00 +0.218 C ATOM 36 C LIG 1 -5.749 5.448 5.868 0.00 0.00 +0.254 C BRANCH 36 37 ATOM 37 O LIG 1 -7.026 4.990 6.310 0.00 0.00 -0.213 OA ATOM 38 H LIG 1 -6.920 4.735 7.239 0.00 0.00 +0.000 HD ENDBRANCH 36 37 BRANCH 35 39 ATOM 39 O LIG 1 -5.026 3.301 5.045 0.00 0.00 -0.217 OA ATOM 40 H LIG 1 -4.914 3.725 4.181 0.00 0.00 +0.000 HD ENDBRANCH 35 39 BRANCH 33 41 ATOM 41 C LIG 1 -1.658 6.626 6.408 0.00 0.00 +0.214 C BRANCH 41 42 ATOM 42 O LIG 1 -1.492 7.772 7.221 0.00 0.00 -0.218 OA ATOM 43 H LIG 1 -0.606 8.129 7.035 0.00 0.00 +0.000 HD ENDBRANCH 41 42 ENDBRANCH 33 41 BRANCH 31 44 ATOM 44 O LIG 1 -6.231 7.731 6.383 0.00 0.00 -0.450 OA BRANCH 44 50 ATOM 45 C LIG 1 -5.882 10.127 9.120 0.00 0.00 +0.078 A ATOM 46 C LIG 1 -5.612 11.302 8.418 0.00 0.00 +0.291 A ATOM 47 C LIG 1 -5.548 11.283 7.025 0.00 0.00 +0.090 A ATOM 48 C LIG 1 -5.754 10.090 6.333 0.00 0.00 +0.098 A ATOM 49 CL LIG 1 -5.668 10.095 4.611 0.00 0.00 -0.079 Cl ATOM 50 C LIG 1 -6.025 8.915 7.035 0.00 0.00 +0.152 A ATOM 51 C LIG 1 -6.089 8.934 8.428 0.00 0.00 +0.044 A BRANCH 46 52 ATOM 52 N LIG 1 -5.400 12.517 9.123 0.00 0.00 +0.081 N ATOM 53 O LIG 1 -5.158 13.562 8.473 0.00 0.00 +0.042 OA ATOM 54 O LIG 1 -5.461 12.511 10.376 0.00 0.00 -0.576 OA ENDBRANCH 46 52 ENDBRANCH 44 50 ENDBRANCH 31 44 ENDBRANCH 30 34 ENDBRANCH 1 30 TORSDOF 20 ENDMDL MODEL 4172 REMARK Name = DCSD004774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.027 1.323 -0.314 0.00 0.00 +0.219 C ATOM 2 C LIG 1 0.735 0.212 -1.044 0.00 0.00 +0.231 C ATOM 3 C LIG 1 1.224 -0.845 -0.044 0.00 0.00 +0.251 C ATOM 4 O LIG 1 0.153 -1.328 0.767 0.00 0.00 -0.333 OA ATOM 5 C LIG 1 -0.475 -0.300 1.541 0.00 0.00 +0.183 C ATOM 6 C LIG 1 -1.100 0.743 0.608 0.00 0.00 +0.214 C ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.903 -1.933 -0.811 0.00 0.00 -0.052 N ATOM 8 H LIG 1 2.682 -1.539 -1.348 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.241 -2.352 -1.471 0.00 0.00 +0.000 HD BRANCH 7 10 ATOM 10 O LIG 1 2.381 -2.919 0.100 0.00 0.00 -0.264 OA BRANCH 10 11 ATOM 11 C LIG 1 3.022 -3.939 -0.656 0.00 0.00 +0.168 C BRANCH 11 12 ATOM 12 C LIG 1 3.552 -5.022 0.276 0.00 0.00 +0.034 C BRANCH 12 13 ATOM 13 C LIG 1 4.236 -6.160 -0.488 0.00 0.00 +0.004 C BRANCH 13 14 ATOM 14 C LIG 1 4.790 -7.217 0.473 0.00 0.00 +0.021 C BRANCH 14 15 ATOM 15 C LIG 1 5.529 -8.337 -0.253 0.00 0.00 +0.109 C BRANCH 15 16 ATOM 16 N LIG 1 6.069 -9.317 0.648 0.00 0.00 -0.131 NA ATOM 17 H LIG 1 5.527 -9.599 1.450 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 6.875 -9.853 0.368 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 3 7 BRANCH 1 19 ATOM 19 O LIG 1 -0.640 2.201 -1.255 0.00 0.00 -0.217 OA ATOM 20 H LIG 1 -1.277 1.668 -1.756 0.00 0.00 +0.000 HD ENDBRANCH 1 19 BRANCH 2 21 ATOM 21 O LIG 1 1.843 0.820 -1.705 0.00 0.00 -0.216 OA ATOM 22 H LIG 1 2.382 1.234 -1.014 0.00 0.00 +0.000 HD ENDBRANCH 2 21 BRANCH 6 23 ATOM 23 O LIG 1 -1.667 1.808 1.374 0.00 0.00 -0.218 OA ATOM 24 H LIG 1 -0.939 2.197 1.880 0.00 0.00 +0.000 HD ENDBRANCH 6 23 BRANCH 5 25 ATOM 25 C LIG 1 -1.498 -0.974 2.447 0.00 0.00 +0.214 C BRANCH 25 26 ATOM 26 O LIG 1 -0.828 -1.923 3.258 0.00 0.00 -0.218 OA ATOM 27 H LIG 1 -1.499 -2.338 3.826 0.00 0.00 +0.000 HD ENDBRANCH 25 26 ENDBRANCH 5 25 TORSDOF 13 ENDMDL MODEL 4173 REMARK Name = DCSD004775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.748 -0.742 1.565 0.00 0.00 +0.177 C ATOM 2 O LIG 1 0.243 -1.460 0.439 0.00 0.00 -0.328 OA ATOM 3 C LIG 1 0.261 -0.699 -0.780 0.00 0.00 +0.248 C ATOM 4 O LIG 1 1.582 -0.273 -1.141 0.00 0.00 -0.310 OA ATOM 5 C LIG 1 2.138 -1.350 -1.909 0.00 0.00 +0.190 C ATOM 6 O LIG 1 1.120 -2.323 -2.184 0.00 0.00 -0.329 OA ATOM 7 C LIG 1 3.253 -2.019 -1.115 0.00 0.00 +0.061 C ATOM 8 C LIG 1 2.663 -0.784 -3.223 0.00 0.00 +0.061 C ATOM 9 C LIG 1 -0.690 0.490 -0.629 0.00 0.00 +0.235 C ATOM 10 C LIG 1 -0.296 1.363 0.566 0.00 0.00 +0.182 C ATOM 11 O LIG 1 -1.416 2.180 0.944 0.00 0.00 -0.331 OA ATOM 12 C LIG 1 -2.036 1.506 2.052 0.00 0.00 +0.188 C ATOM 13 O LIG 1 -1.301 0.308 2.350 0.00 0.00 -0.332 OA ATOM 14 C LIG 1 -2.010 2.439 3.261 0.00 0.00 +0.061 C ATOM 15 C LIG 1 -3.470 1.136 1.697 0.00 0.00 +0.061 C ATOM 16 C LIG 1 -0.110 -1.643 -1.911 0.00 0.00 +0.203 C ATOM 17 C LIG 1 0.002 0.557 1.811 0.00 0.00 +0.177 C ENDROOT BRANCH 9 18 ATOM 18 O LIG 1 -0.680 1.315 -1.792 0.00 0.00 -0.215 OA ATOM 19 H LIG 1 -0.931 0.747 -2.536 0.00 0.00 +0.000 HD ENDBRANCH 9 18 TORSDOF 1 ENDMDL MODEL 4174 REMARK Name = DCSD004776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.322 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.318 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.152 C ATOM 4 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.035 C ATOM 5 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.212 C ATOM 6 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.221 C ATOM 7 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.254 C ENDROOT BRANCH 5 8 ATOM 8 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 9 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 6 10 ATOM 10 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 11 H LIG 1 1.486 -1.781 -1.437 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 7 12 ATOM 12 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.213 OA ATOM 13 H LIG 1 0.826 -1.944 2.445 0.00 0.00 +0.000 HD ENDBRANCH 7 12 BRANCH 1 14 ATOM 14 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.451 OA BRANCH 14 19 ATOM 15 C LIG 1 -2.760 2.293 4.172 0.00 0.00 +0.078 A ATOM 16 C LIG 1 -2.183 2.226 5.440 0.00 0.00 +0.290 A ATOM 17 C LIG 1 -0.901 1.698 5.596 0.00 0.00 +0.078 A ATOM 18 C LIG 1 -0.197 1.237 4.483 0.00 0.00 +0.043 A ATOM 19 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.142 A ATOM 20 C LIG 1 -2.056 1.833 3.059 0.00 0.00 +0.043 A BRANCH 16 21 ATOM 21 N LIG 1 -2.900 2.694 6.572 0.00 0.00 +0.081 N ATOM 22 O LIG 1 -2.362 2.624 7.704 0.00 0.00 +0.042 OA ATOM 23 O LIG 1 -4.051 3.166 6.411 0.00 0.00 -0.576 OA ENDBRANCH 16 21 ENDBRANCH 14 19 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 4175 REMARK Name = DCSD004777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.220 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.241 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.270 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.326 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.183 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.214 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 8 H LIG 1 2.651 -1.555 -0.348 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.215 OA ATOM 10 H LIG 1 -0.602 -2.679 0.827 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 3 11 ATOM 11 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.326 OA ATOM 12 C LIG 1 -0.988 1.395 3.074 0.00 0.00 +0.177 C ENDBRANCH 3 11 BRANCH 6 13 ATOM 13 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 14 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 6 13 BRANCH 5 15 ATOM 15 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.214 C BRANCH 15 16 ATOM 16 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 6 ENDMDL MODEL 4176 REMARK Name = DCSD004779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.333 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.163 C ATOM 4 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.036 C ATOM 5 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.239 C ATOM 6 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 7 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.281 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.450 OA BRANCH 8 13 ATOM 9 C LIG 1 -2.760 2.293 4.172 0.00 0.00 +0.078 A ATOM 10 C LIG 1 -2.183 2.226 5.440 0.00 0.00 +0.290 A ATOM 11 C LIG 1 -0.901 1.698 5.596 0.00 0.00 +0.078 A ATOM 12 C LIG 1 -0.197 1.237 4.483 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.142 A ATOM 14 C LIG 1 -2.056 1.833 3.059 0.00 0.00 +0.043 A BRANCH 10 15 ATOM 15 N LIG 1 -2.900 2.694 6.572 0.00 0.00 +0.081 N ATOM 16 O LIG 1 -2.362 2.624 7.704 0.00 0.00 +0.042 OA ATOM 17 O LIG 1 -4.051 3.166 6.411 0.00 0.00 -0.576 OA ENDBRANCH 10 15 ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 5 18 ATOM 18 O LIG 1 -0.300 -0.573 -2.098 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 0.418 -0.897 -3.214 0.00 0.00 +0.318 C ATOM 20 O LIG 1 1.487 -0.409 -3.553 0.00 0.00 -0.250 OA ATOM 21 C LIG 1 -0.302 -1.961 -3.987 0.00 0.00 +0.121 C ENDBRANCH 18 19 ENDBRANCH 5 18 BRANCH 6 22 ATOM 22 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.444 OA BRANCH 22 23 ATOM 23 C LIG 1 3.160 1.096 -0.245 0.00 0.00 +0.318 C ATOM 24 O LIG 1 3.587 0.626 -1.291 0.00 0.00 -0.250 OA ATOM 25 C LIG 1 3.864 2.154 0.549 0.00 0.00 +0.121 C ENDBRANCH 22 23 ENDBRANCH 6 22 BRANCH 7 26 ATOM 26 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.442 OA BRANCH 26 27 ATOM 27 C LIG 1 1.061 -2.631 2.409 0.00 0.00 +0.318 C ATOM 28 O LIG 1 0.114 -3.365 2.157 0.00 0.00 -0.250 OA ATOM 29 C LIG 1 2.092 -2.921 3.457 0.00 0.00 +0.121 C ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 9 ENDMDL MODEL 4177 REMARK Name = DCSD004780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.434 3.132 -2.328 0.00 0.00 -0.326 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.307 3.420 -3.720 0.00 0.00 +0.270 C ATOM 3 O LIG 1 -1.027 4.611 -4.035 0.00 0.00 -0.326 OA ATOM 4 C LIG 1 -0.587 5.735 -3.271 0.00 0.00 +0.183 C ATOM 5 C LIG 1 0.880 6.048 -3.582 0.00 0.00 +0.214 C ATOM 6 C LIG 1 1.758 4.819 -3.341 0.00 0.00 +0.220 C ATOM 7 C LIG 1 1.181 3.584 -4.030 0.00 0.00 +0.241 C BRANCH 5 8 ATOM 8 O LIG 1 1.353 7.100 -2.746 0.00 0.00 -0.218 OA ATOM 9 H LIG 1 1.278 6.782 -1.833 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 6 10 ATOM 10 O LIG 1 3.061 5.083 -3.865 0.00 0.00 -0.217 OA ATOM 11 H LIG 1 3.589 4.289 -3.697 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 7 12 ATOM 12 O LIG 1 1.361 3.730 -5.438 0.00 0.00 -0.215 OA ATOM 13 H LIG 1 0.987 2.935 -5.847 0.00 0.00 +0.000 HD ENDBRANCH 7 12 BRANCH 4 14 ATOM 14 C LIG 1 -1.510 6.900 -3.614 0.00 0.00 +0.214 C BRANCH 14 15 ATOM 15 O LIG 1 -2.841 6.527 -3.308 0.00 0.00 -0.218 OA ATOM 16 H LIG 1 -3.409 7.283 -3.534 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 4 14 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -1.684 2.527 -2.038 0.00 0.00 +0.177 C BRANCH 17 22 ATOM 18 C LIG 1 -1.588 3.197 1.776 0.00 0.00 +0.220 C ATOM 19 C LIG 1 -0.559 2.103 2.084 0.00 0.00 +0.243 C ATOM 20 C LIG 1 -0.736 0.884 1.145 0.00 0.00 +0.302 C ATOM 21 O LIG 1 -0.706 1.339 -0.220 0.00 0.00 -0.324 OA ATOM 22 C LIG 1 -1.764 2.243 -0.541 0.00 0.00 +0.180 C ATOM 23 O LIG 1 0.305 0.085 1.310 0.00 0.00 -0.187 OA ATOM 24 C LIG 1 -1.628 3.523 0.284 0.00 0.00 +0.214 C BRANCH 18 25 ATOM 25 O LIG 1 -1.218 4.368 2.508 0.00 0.00 -0.217 OA ATOM 26 H LIG 1 -0.342 4.625 2.184 0.00 0.00 +0.000 HD ENDBRANCH 18 25 BRANCH 19 27 ATOM 27 O LIG 1 -0.745 1.688 3.441 0.00 0.00 -0.215 OA ATOM 28 H LIG 1 -0.085 0.999 3.607 0.00 0.00 +0.000 HD ENDBRANCH 19 27 BRANCH 24 29 ATOM 29 O LIG 1 -2.741 4.371 0.011 0.00 0.00 -0.218 OA ATOM 30 H LIG 1 -3.534 3.881 0.280 0.00 0.00 +0.000 HD ENDBRANCH 24 29 ENDBRANCH 17 22 ENDBRANCH 1 17 TORSDOF 11 ENDMDL MODEL 4178 REMARK Name = DCSD004782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.210 C ATOM 2 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.336 OA ATOM 3 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.203 C ATOM 4 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.243 C ATOM 5 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.254 C ATOM 6 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.250 C ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.081 S BRANCH 7 11 ATOM 8 C LIG 1 -0.152 3.914 -4.976 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -0.648 2.666 -5.355 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -0.211 1.514 -4.701 0.00 0.00 +0.006 A ATOM 11 C LIG 1 0.721 1.610 -3.667 0.00 0.00 +0.028 A ATOM 12 C LIG 1 1.216 2.858 -3.288 0.00 0.00 +0.006 A ATOM 13 C LIG 1 0.779 4.010 -3.943 0.00 0.00 +0.001 A ENDBRANCH 7 11 ENDBRANCH 1 7 BRANCH 3 14 ATOM 14 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.242 C BRANCH 14 15 ATOM 15 O LIG 1 -2.751 2.577 -0.906 0.00 0.00 -0.446 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.024 3.015 -1.162 0.00 0.00 +0.318 C ATOM 17 O LIG 1 -5.049 2.567 -0.665 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 -3.993 4.139 -2.152 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 3 14 BRANCH 4 19 ATOM 19 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.446 OA BRANCH 19 20 ATOM 20 C LIG 1 -1.754 -0.600 3.291 0.00 0.00 +0.318 C ATOM 21 O LIG 1 -1.799 -1.788 3.003 0.00 0.00 -0.250 OA ATOM 22 C LIG 1 -2.160 -0.042 4.621 0.00 0.00 +0.121 C ENDBRANCH 19 20 ENDBRANCH 4 19 BRANCH 5 23 ATOM 23 O LIG 1 1.281 0.759 1.825 0.00 0.00 -0.444 OA BRANCH 23 24 ATOM 24 C LIG 1 1.941 0.454 2.981 0.00 0.00 +0.318 C ATOM 25 O LIG 1 1.976 -0.641 3.526 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 2.637 1.674 3.504 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 5 23 BRANCH 6 27 ATOM 27 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.445 OA BRANCH 27 28 ATOM 28 C LIG 1 3.030 -1.927 0.210 0.00 0.00 +0.318 C ATOM 29 O LIG 1 2.368 -2.941 0.383 0.00 0.00 -0.250 OA ATOM 30 C LIG 1 4.526 -1.879 0.290 0.00 0.00 +0.121 C ENDBRANCH 27 28 ENDBRANCH 6 27 TORSDOF 11 ENDMDL MODEL 4179 REMARK Name = DCSD004783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.254 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.249 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.206 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.336 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.203 C ATOM 6 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.243 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.281 0.759 1.825 0.00 0.00 -0.444 OA BRANCH 7 8 ATOM 8 C LIG 1 1.941 0.454 2.981 0.00 0.00 +0.318 C ATOM 9 O LIG 1 1.976 -0.641 3.526 0.00 0.00 -0.250 OA ATOM 10 C LIG 1 2.637 1.674 3.504 0.00 0.00 +0.121 C ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 3.030 -1.927 0.210 0.00 0.00 +0.318 C ATOM 13 O LIG 1 2.368 -2.941 0.383 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 4.526 -1.879 0.290 0.00 0.00 +0.121 C ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 3 15 ATOM 15 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.109 S BRANCH 15 16 ATOM 16 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.050 C ATOM 17 C LIG 1 0.509 1.402 -5.141 0.00 0.00 +0.012 C ATOM 18 C LIG 1 1.656 2.798 -3.387 0.00 0.00 +0.012 C ENDBRANCH 15 16 ENDBRANCH 3 15 BRANCH 5 19 ATOM 19 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.242 C BRANCH 19 20 ATOM 20 O LIG 1 -2.751 2.577 -0.906 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 -4.024 3.015 -1.162 0.00 0.00 +0.318 C ATOM 22 O LIG 1 -5.049 2.567 -0.665 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 -3.993 4.139 -2.152 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 5 19 BRANCH 6 24 ATOM 24 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.446 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.754 -0.600 3.291 0.00 0.00 +0.318 C ATOM 26 O LIG 1 -1.799 -1.788 3.003 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 -2.160 -0.042 4.621 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 11 ENDMDL MODEL 4180 REMARK Name = DCSD004784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.210 C ATOM 2 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.336 OA ATOM 3 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.203 C ATOM 4 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.243 C ATOM 5 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.254 C ATOM 6 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.250 C ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.081 S BRANCH 7 11 ATOM 8 C LIG 1 -0.152 3.914 -4.976 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -0.648 2.666 -5.355 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -0.211 1.514 -4.701 0.00 0.00 +0.006 A ATOM 11 C LIG 1 0.721 1.610 -3.667 0.00 0.00 +0.028 A ATOM 12 C LIG 1 1.216 2.858 -3.288 0.00 0.00 +0.006 A ATOM 13 C LIG 1 0.779 4.010 -3.943 0.00 0.00 +0.001 A ENDBRANCH 7 11 ENDBRANCH 1 7 BRANCH 3 14 ATOM 14 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.242 C BRANCH 14 15 ATOM 15 O LIG 1 -2.751 2.577 -0.906 0.00 0.00 -0.446 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.024 3.015 -1.162 0.00 0.00 +0.318 C ATOM 17 O LIG 1 -5.049 2.567 -0.665 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 -3.993 4.139 -2.152 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 3 14 BRANCH 4 19 ATOM 19 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.446 OA BRANCH 19 20 ATOM 20 C LIG 1 -1.754 -0.600 3.291 0.00 0.00 +0.318 C ATOM 21 O LIG 1 -1.799 -1.788 3.003 0.00 0.00 -0.250 OA ATOM 22 C LIG 1 -2.160 -0.042 4.621 0.00 0.00 +0.121 C ENDBRANCH 19 20 ENDBRANCH 4 19 BRANCH 5 23 ATOM 23 O LIG 1 1.281 0.759 1.825 0.00 0.00 -0.444 OA BRANCH 23 24 ATOM 24 C LIG 1 1.941 0.454 2.981 0.00 0.00 +0.318 C ATOM 25 O LIG 1 1.976 -0.641 3.526 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 2.637 1.674 3.504 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 5 23 BRANCH 6 27 ATOM 27 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.445 OA BRANCH 27 28 ATOM 28 C LIG 1 3.030 -1.927 0.210 0.00 0.00 +0.318 C ATOM 29 O LIG 1 2.368 -2.941 0.383 0.00 0.00 -0.250 OA ATOM 30 C LIG 1 4.526 -1.879 0.290 0.00 0.00 +0.121 C ENDBRANCH 27 28 ENDBRANCH 6 27 TORSDOF 11 ENDMDL MODEL 4181 REMARK Name = DCSD004785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.890 -8.601 10.976 0.00 0.00 +0.220 C ATOM 2 C LIG 1 7.583 -7.659 9.992 0.00 0.00 +0.241 C ATOM 3 C LIG 1 6.663 -6.508 9.584 0.00 0.00 +0.270 C ATOM 4 O LIG 1 6.158 -5.829 10.732 0.00 0.00 -0.326 OA ATOM 5 C LIG 1 5.375 -6.679 11.572 0.00 0.00 +0.183 C ATOM 6 C LIG 1 6.235 -7.823 12.119 0.00 0.00 +0.214 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 5.436 -8.731 12.871 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 4.774 -9.089 12.259 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 2 9 ATOM 9 O LIG 1 7.950 -8.409 8.835 0.00 0.00 -0.215 OA ATOM 10 H LIG 1 7.127 -8.765 8.467 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 1 11 ATOM 11 O LIG 1 7.857 -9.494 11.531 0.00 0.00 -0.217 OA ATOM 12 H LIG 1 8.502 -8.941 11.999 0.00 0.00 +0.000 HD ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 O LIG 1 7.421 -5.608 8.787 0.00 0.00 -0.329 OA BRANCH 13 14 ATOM 14 C LIG 1 6.583 -4.776 7.998 0.00 0.00 +0.145 C BRANCH 14 15 ATOM 15 C LIG 1 7.432 -3.824 7.165 0.00 0.00 +0.032 C BRANCH 15 16 ATOM 16 C LIG 1 6.578 -2.913 6.276 0.00 0.00 +0.003 C BRANCH 16 17 ATOM 17 C LIG 1 7.455 -1.986 5.431 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 6.650 -1.033 4.542 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 C LIG 1 7.527 -0.090 3.715 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 6.722 0.873 2.835 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 7.542 1.784 1.915 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C LIG 1 6.685 2.762 1.106 0.00 0.00 +0.000 C BRANCH 22 23 ATOM 23 C LIG 1 7.510 3.731 0.254 0.00 0.00 +0.000 C BRANCH 23 24 ATOM 24 C LIG 1 6.658 4.727 -0.535 0.00 0.00 +0.000 C ATOM 25 C LIG 1 7.521 5.614 -1.420 0.00 0.00 +0.000 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 5 26 ATOM 26 C LIG 1 4.803 -5.806 12.686 0.00 0.00 +0.214 C BRANCH 26 27 ATOM 27 O LIG 1 4.034 -4.773 12.098 0.00 0.00 -0.218 OA ATOM 28 H LIG 1 3.681 -4.231 12.825 0.00 0.00 +0.000 HD ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 17 ENDMDL MODEL 4182 REMARK Name = DCSD004786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.333 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.312 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.206 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.243 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.281 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.450 OA BRANCH 7 12 ATOM 8 C LIG 1 -2.760 2.293 4.172 0.00 0.00 +0.078 A ATOM 9 C LIG 1 -2.183 2.226 5.440 0.00 0.00 +0.290 A ATOM 10 C LIG 1 -0.901 1.698 5.596 0.00 0.00 +0.078 A ATOM 11 C LIG 1 -0.197 1.237 4.483 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.142 A ATOM 13 C LIG 1 -2.056 1.833 3.059 0.00 0.00 +0.043 A BRANCH 9 14 ATOM 14 N LIG 1 -2.900 2.694 6.572 0.00 0.00 +0.081 N ATOM 15 O LIG 1 -2.362 2.624 7.704 0.00 0.00 +0.042 OA ATOM 16 O LIG 1 -4.051 3.166 6.411 0.00 0.00 -0.576 OA ENDBRANCH 9 14 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 3 17 ATOM 17 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 17 18 ATOM 18 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.839 3.080 -1.427 0.00 0.00 +0.318 C ATOM 20 O LIG 1 -3.959 3.072 -2.645 0.00 0.00 -0.250 OA ATOM 21 C LIG 1 -4.795 3.760 -0.495 0.00 0.00 +0.121 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 BRANCH 4 22 ATOM 22 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.446 OA BRANCH 22 23 ATOM 23 C LIG 1 1.601 0.766 -3.193 0.00 0.00 +0.318 C ATOM 24 O LIG 1 1.495 -0.399 -3.552 0.00 0.00 -0.250 OA ATOM 25 C LIG 1 2.377 1.807 -3.940 0.00 0.00 +0.121 C ENDBRANCH 22 23 ENDBRANCH 4 22 BRANCH 5 26 ATOM 26 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.444 OA BRANCH 26 27 ATOM 27 C LIG 1 3.318 -1.315 -0.482 0.00 0.00 +0.318 C ATOM 28 O LIG 1 3.763 -0.788 0.529 0.00 0.00 -0.250 OA ATOM 29 C LIG 1 4.093 -2.267 -1.342 0.00 0.00 +0.121 C ENDBRANCH 26 27 ENDBRANCH 5 26 BRANCH 6 30 ATOM 30 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.442 OA BRANCH 30 31 ATOM 31 C LIG 1 1.061 -2.631 2.409 0.00 0.00 +0.318 C ATOM 32 O LIG 1 0.114 -3.365 2.157 0.00 0.00 -0.250 OA ATOM 33 C LIG 1 2.092 -2.921 3.457 0.00 0.00 +0.121 C ENDBRANCH 30 31 ENDBRANCH 6 30 TORSDOF 12 ENDMDL MODEL 4183 REMARK Name = DCSD004103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.141 1.672 -1.506 0.00 0.00 +0.002 C ATOM 2 C LIG 1 1.955 0.470 -1.426 0.00 0.00 +0.002 C ATOM 3 C LIG 1 1.768 -0.434 -0.449 0.00 0.00 +0.021 C ATOM 4 C LIG 1 0.741 -0.188 0.605 0.00 0.00 +0.100 C ATOM 5 N LIG 1 -0.025 -1.368 1.041 0.00 0.00 -0.228 NA ATOM 6 C LIG 1 -1.267 -0.994 0.918 0.00 0.00 +0.158 C ATOM 7 N LIG 1 -1.525 0.217 0.318 0.00 0.00 -0.228 NA ATOM 8 C LIG 1 -0.356 0.663 0.020 0.00 0.00 +0.100 C ATOM 9 C LIG 1 -0.009 1.813 -0.828 0.00 0.00 +0.021 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.422 -1.852 1.308 0.00 0.00 +0.174 C BRANCH 10 11 ATOM 11 N LIG 1 -2.728 -2.706 0.194 0.00 0.00 -0.123 NA ATOM 12 H LIG 1 -3.228 -3.567 0.355 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -2.626 -2.349 -0.744 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 4184 REMARK Name = DCSD004104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.387 0.950 0.516 0.00 0.00 +0.025 C ATOM 2 C LIG 1 0.884 -0.151 -0.355 0.00 0.00 +0.063 C ATOM 3 C LIG 1 -0.471 -0.629 -0.798 0.00 0.00 +0.102 C ATOM 4 N LIG 1 -1.497 -0.000 -0.315 0.00 0.00 -0.242 NA ATOM 5 C LIG 1 -0.948 0.963 0.487 0.00 0.00 +0.099 C ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 1.728 0.413 -1.444 0.00 0.00 +0.236 C ATOM 7 O LIG 1 1.418 0.373 -2.630 0.00 0.00 -0.283 OA ENDBRANCH 2 6 TORSDOF 1 ENDMDL MODEL 4185 REMARK Name = DCSD004105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.524 3.891 -0.747 0.00 0.00 -0.000 A ATOM 2 C LIG 1 1.024 2.628 -0.430 0.00 0.00 -0.003 A ATOM 3 C LIG 1 1.118 2.229 0.903 0.00 0.00 -0.011 A ATOM 4 C LIG 1 0.712 3.093 1.920 0.00 0.00 +0.054 A ATOM 5 CL LIG 1 0.814 2.634 3.580 0.00 0.00 -0.083 Cl ATOM 6 C LIG 1 0.212 4.356 1.603 0.00 0.00 +0.011 A ATOM 7 C LIG 1 0.118 4.755 0.270 0.00 0.00 +0.001 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.667 0.853 1.203 0.00 0.00 +0.042 C ATOM 9 C LIG 1 3.097 0.657 0.690 0.00 0.00 +0.093 C ATOM 10 N LIG 1 3.159 -0.769 0.371 0.00 0.00 -0.218 NA ATOM 11 H LIG 1 3.221 -1.295 1.244 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 1.878 -1.067 -0.264 0.00 0.00 +0.089 C ATOM 13 C LIG 1 0.871 -0.309 0.587 0.00 0.00 +0.025 C ENDBRANCH 3 8 TORSDOF 1 ENDMDL MODEL 4186 REMARK Name = DCSD004106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.775 0.476 -1.245 0.00 0.00 +0.123 C ATOM 2 N LIG 1 1.060 0.102 -2.517 0.00 0.00 -0.213 NA ATOM 3 H LIG 1 0.300 0.745 -2.743 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.574 -1.140 -1.817 0.00 0.00 +0.123 C ATOM 5 C LIG 1 0.869 -0.484 -0.459 0.00 0.00 +0.186 C ENDROOT BRANCH 5 6 ATOM 6 O LIG 1 1.525 -1.316 0.515 0.00 0.00 -0.220 OA ATOM 7 H LIG 1 0.828 -1.851 0.915 0.00 0.00 +0.000 HD ENDBRANCH 5 6 TORSDOF 1 ENDMDL MODEL 4187 REMARK Name = DCSD004107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.047 -0.268 -3.549 0.00 0.00 +0.103 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.066 1.497 -7.324 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.053 1.172 -6.421 0.00 0.00 -0.000 A ATOM 4 C LIG 1 0.373 0.597 -5.191 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.705 0.347 -4.864 0.00 0.00 -0.004 A ATOM 6 C LIG 1 2.718 0.672 -5.766 0.00 0.00 -0.003 A ATOM 7 C LIG 1 2.399 1.247 -6.996 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 2.211 -1.782 -3.585 0.00 0.00 -0.004 A ATOM 9 C LIG 1 1.140 -2.608 -3.243 0.00 0.00 -0.003 A ATOM 10 C LIG 1 1.290 -3.995 -3.276 0.00 0.00 -0.000 A ATOM 11 C LIG 1 2.511 -4.555 -3.652 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.582 -3.730 -3.994 0.00 0.00 -0.000 A ATOM 13 C LIG 1 3.432 -2.343 -3.961 0.00 0.00 -0.003 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 N LIG 1 1.060 0.102 -2.517 0.00 0.00 -0.264 NA ATOM 15 C LIG 1 1.123 1.586 -2.268 0.00 0.00 +0.093 C ATOM 16 C LIG 1 1.234 1.323 -0.758 0.00 0.00 +0.124 C ATOM 17 C LIG 1 1.660 -0.100 -1.150 0.00 0.00 +0.093 C BRANCH 16 18 ATOM 18 N LIG 1 2.364 2.058 -0.196 0.00 0.00 -0.130 NA ATOM 19 H LIG 1 2.443 3.029 -0.405 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 2.892 1.623 0.529 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 1 14 TORSDOF 4 ENDMDL MODEL 4188 REMARK Name = DCSD004108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.052 -0.283 -3.514 0.00 0.00 +0.103 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 4.487 3.101 -4.579 0.00 0.00 +0.000 A ATOM 3 C LIG 1 3.164 3.292 -4.181 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.375 2.194 -3.836 0.00 0.00 -0.003 A ATOM 5 C LIG 1 2.909 0.907 -3.888 0.00 0.00 -0.004 A ATOM 6 C LIG 1 4.233 0.717 -4.287 0.00 0.00 -0.003 A ATOM 7 C LIG 1 5.021 1.814 -4.632 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 1.390 -0.953 -4.699 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.089 -0.602 -5.060 0.00 0.00 -0.003 A ATOM 10 C LIG 1 -0.522 -1.219 -6.152 0.00 0.00 -0.000 A ATOM 11 C LIG 1 0.169 -2.185 -6.884 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.470 -2.535 -6.523 0.00 0.00 -0.000 A ATOM 13 C LIG 1 2.080 -1.919 -5.431 0.00 0.00 -0.003 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 N LIG 1 1.060 0.102 -2.517 0.00 0.00 -0.264 NA ATOM 15 C LIG 1 1.775 0.476 -1.245 0.00 0.00 +0.096 C ATOM 16 C LIG 1 0.869 -0.484 -0.459 0.00 0.00 +0.131 C ATOM 17 C LIG 1 0.574 -1.140 -1.817 0.00 0.00 +0.096 C BRANCH 16 18 ATOM 18 N LIG 1 -0.269 0.137 0.180 0.00 0.00 -0.168 N ATOM 19 H LIG 1 -1.192 -0.047 -0.202 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -0.173 0.963 1.280 0.00 0.00 +0.421 C ATOM 21 O LIG 1 0.866 1.277 1.852 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O LIG 1 -1.419 1.391 1.650 0.00 0.00 -0.441 OA BRANCH 22 23 ATOM 23 C LIG 1 -1.473 2.259 2.782 0.00 0.00 +0.138 C ATOM 24 C LIG 1 -0.901 1.520 3.990 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -2.938 2.620 3.017 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -0.654 3.512 2.472 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 16 18 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 4189 REMARK Name = DCSD004109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.165 N ATOM 2 H LIG 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 4 O LIG 1 -1.798 0.854 2.478 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -3.317 0.993 6.530 0.00 0.00 +0.030 C ATOM 7 C LIG 1 -3.099 2.116 5.560 0.00 0.00 +0.030 C BRANCH 5 8 ATOM 8 C LIG 1 -4.242 0.236 4.284 0.00 0.00 +0.227 C ATOM 9 O LIG 1 -4.638 -0.925 4.276 0.00 0.00 -0.286 OA ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 3 10 ATOM 10 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 0.562 -0.397 2.073 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -0.347 -1.018 1.014 0.00 0.00 +0.044 C ATOM 13 C LIG 1 1.855 -1.198 2.208 0.00 0.00 +0.044 C ATOM 14 C LIG 1 0.867 1.063 1.740 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 4 ENDMDL MODEL 4190 REMARK Name = DCSD004110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.697 1.160 1.257 0.00 0.00 +0.405 C ATOM 2 O LIG 1 0.343 1.652 2.327 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 0.190 -0.032 0.732 0.00 0.00 -0.243 N ATOM 4 C LIG 1 0.696 -0.667 -0.492 0.00 0.00 +0.113 C ATOM 5 C LIG 1 -0.463 -1.132 -1.347 0.00 0.00 +0.078 C ATOM 6 N LIG 1 -1.483 -1.927 -0.614 0.00 0.00 -0.217 NA ATOM 7 H LIG 1 -1.062 -2.798 -0.291 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -1.987 -1.179 0.540 0.00 0.00 +0.110 C ATOM 9 C LIG 1 -0.161 -1.503 -2.783 0.00 0.00 +0.019 C ATOM 10 C LIG 1 -0.910 -0.238 -2.484 0.00 0.00 +0.019 C ATOM 11 C LIG 1 -0.834 -0.785 1.461 0.00 0.00 +0.116 C ENDROOT BRANCH 1 12 ATOM 12 O LIG 1 1.645 1.732 0.450 0.00 0.00 -0.442 OA BRANCH 12 13 ATOM 13 C LIG 1 2.217 2.958 0.918 0.00 0.00 +0.138 C ATOM 14 C LIG 1 1.101 3.993 1.060 0.00 0.00 +0.044 C ATOM 15 C LIG 1 3.242 3.413 -0.118 0.00 0.00 +0.044 C ATOM 16 C LIG 1 2.892 2.697 2.264 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 4191 REMARK Name = DCSD004111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.937 -0.555 0.088 0.00 0.00 +0.166 C ATOM 2 C LIG 1 -1.444 -1.430 1.197 0.00 0.00 +0.030 C ATOM 3 C LIG 1 -1.635 0.057 1.267 0.00 0.00 +0.030 C ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 0.502 -0.362 -0.089 0.00 0.00 -0.123 NA ATOM 5 H LIG 1 1.059 -1.163 -0.287 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 0.837 0.568 -0.207 0.00 0.00 +0.000 HD ENDBRANCH 1 4 BRANCH 1 7 ATOM 7 C LIG 1 -1.638 -0.584 -1.237 0.00 0.00 +0.333 C ATOM 8 O LIG 1 -1.904 -1.609 -1.849 0.00 0.00 -0.249 OA BRANCH 7 9 ATOM 9 O LIG 1 -1.919 0.690 -1.632 0.00 0.00 -0.448 OA BRANCH 9 10 ATOM 10 C LIG 1 -2.591 0.810 -2.889 0.00 0.00 +0.209 C ATOM 11 C LIG 1 -2.830 2.276 -3.183 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 TORSDOF 4 ENDMDL MODEL 4192 REMARK Name = DCSD004112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.081 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.099 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 -0.003 A ATOM 10 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.002 A ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -2.074 5.659 -1.544 0.00 0.00 +0.121 C ATOM 12 CL LIG 1 -1.220 5.697 -3.101 0.00 0.00 -0.108 Cl ENDBRANCH 9 11 TORSDOF 1 ENDMDL MODEL 4193 REMARK Name = DCSD004113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.026 -3.288 4.630 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.093 A ATOM 3 C LIG 1 -2.986 -1.974 6.657 0.00 0.00 +0.107 A ATOM 4 C LIG 1 -3.941 -2.818 7.223 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -4.438 -3.897 6.493 0.00 0.00 +0.142 A ATOM 6 F LIG 1 -5.355 -4.708 7.038 0.00 0.00 -0.204 F ATOM 7 C LIG 1 -3.981 -4.133 5.197 0.00 0.00 +0.031 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.141 N ATOM 9 H LIG 1 -1.229 -0.595 5.339 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.425 C ATOM 11 O LIG 1 -1.248 -2.304 2.643 0.00 0.00 -0.224 OA BRANCH 10 12 ATOM 12 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 0.560 -0.398 2.071 0.00 0.00 +0.138 C ATOM 14 C LIG 1 1.350 -1.693 1.891 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.500 0.806 2.093 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -0.489 -0.242 0.971 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 2 8 BRANCH 3 17 ATOM 17 N LIG 1 -2.494 -0.887 7.415 0.00 0.00 -0.127 N ATOM 18 H LIG 1 -1.846 -0.256 6.994 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 -2.874 -0.718 8.323 0.00 0.00 +0.000 HD ENDBRANCH 3 17 TORSDOF 4 ENDMDL MODEL 4194 REMARK Name = DCSD004114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.301 0.375 1.220 0.00 0.00 +0.156 C ATOM 2 N LIG 1 1.519 -0.251 1.109 0.00 0.00 -0.144 NA ATOM 3 N LIG 1 1.546 -0.955 0.050 0.00 0.00 -0.152 NA ATOM 4 C LIG 1 0.193 -1.000 -0.540 0.00 0.00 +0.078 C ATOM 5 C LIG 1 0.029 -0.380 -1.911 0.00 0.00 +0.048 C ATOM 6 C LIG 1 -1.424 0.142 -1.882 0.00 0.00 +0.011 C ATOM 7 C LIG 1 -1.709 0.577 -0.431 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -0.537 0.001 0.261 0.00 0.00 +0.017 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 0.082 1.491 2.125 0.00 0.00 +0.301 C ATOM 10 O LIG 1 -0.938 2.187 2.056 0.00 0.00 -0.265 OA ATOM 11 N LIG 1 1.114 1.667 3.034 0.00 0.00 -0.087 N ATOM 12 H LIG 1 1.932 1.066 3.051 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 N LIG 1 1.043 2.690 3.958 0.00 0.00 +0.007 NA ATOM 14 H LIG 1 0.059 2.806 4.196 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 1.500 2.356 4.806 0.00 0.00 +0.000 HD ENDBRANCH 11 13 ENDBRANCH 1 9 TORSDOF 2 ENDMDL MODEL 4195 REMARK Name = DCSD004115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.981 2.208 5.257 0.00 0.00 +0.050 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -0.898 3.805 2.512 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -1.888 4.250 1.636 0.00 0.00 +0.080 A ATOM 4 C LIG 1 -3.233 4.033 1.935 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -3.588 3.371 3.111 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -2.598 2.926 3.987 0.00 0.00 -0.020 A ATOM 7 C LIG 1 -1.253 3.143 3.688 0.00 0.00 -0.004 A BRANCH 3 8 ATOM 8 C LIG 1 -1.513 4.949 0.396 0.00 0.00 +0.388 C ATOM 9 O LIG 1 -0.264 5.136 0.144 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 -2.446 5.349 -0.396 0.00 0.00 -0.241 OA ENDBRANCH 3 8 ENDBRANCH 1 6 BRANCH 1 11 ATOM 11 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.123 C BRANCH 11 12 ATOM 12 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.168 N ATOM 13 H LIG 1 -1.639 0.019 3.677 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -0.880 -0.365 5.556 0.00 0.00 +0.421 C ATOM 15 O LIG 1 -0.966 -0.338 6.779 0.00 0.00 -0.225 OA BRANCH 14 16 ATOM 16 O LIG 1 0.189 -0.870 4.867 0.00 0.00 -0.441 OA BRANCH 16 17 ATOM 17 C LIG 1 1.256 -1.390 5.660 0.00 0.00 +0.138 C ATOM 18 C LIG 1 1.806 -0.263 6.534 0.00 0.00 +0.044 C ATOM 19 C LIG 1 2.332 -1.903 4.705 0.00 0.00 +0.044 C ATOM 20 C LIG 1 0.712 -2.530 6.520 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 4196 REMARK Name = DCSD004116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.119 -1.097 0.281 0.00 0.00 +0.102 C ATOM 2 N LIG 1 1.115 -1.066 -0.123 0.00 0.00 -0.147 NA ATOM 3 N LIG 1 1.373 0.205 -0.705 0.00 0.00 -0.130 NA ATOM 4 C LIG 1 0.294 0.928 -0.639 0.00 0.00 +0.189 C ATOM 5 C LIG 1 -0.831 0.210 0.060 0.00 0.00 +0.034 C ATOM 6 C LIG 1 -1.220 0.884 1.361 0.00 0.00 +0.036 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -2.011 -4.445 2.067 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.638 -4.256 2.221 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -0.015 -3.155 1.633 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -0.766 -2.242 0.892 0.00 0.00 +0.019 A ATOM 11 C LIG 1 -2.140 -2.431 0.739 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -2.762 -3.532 1.327 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 4 13 ATOM 13 N LIG 1 0.115 2.193 -1.119 0.00 0.00 -0.106 N ATOM 14 H LIG 1 0.877 2.643 -1.576 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -0.774 2.627 -0.997 0.00 0.00 +0.000 HD ENDBRANCH 4 13 TORSDOF 2 ENDMDL MODEL 4197 REMARK Name = DCSD004117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.667 -0.456 -1.994 0.00 0.00 +0.100 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.580 -0.425 -1.016 0.00 0.00 -0.263 NA ATOM 3 C LIG 1 0.465 0.516 -1.443 0.00 0.00 +0.073 C ATOM 4 C LIG 1 1.658 0.447 -0.489 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.245 0.745 0.943 0.00 0.00 +0.067 C ATOM 6 C LIG 1 0.038 -0.089 1.300 0.00 0.00 +0.167 C ATOM 7 O LIG 1 -0.055 -0.654 2.389 0.00 0.00 -0.295 OA ATOM 8 C LIG 1 -1.105 -0.083 0.309 0.00 0.00 +0.138 C ENDBRANCH 1 2 BRANCH 1 12 ATOM 9 C LIG 1 -3.884 -4.126 -1.815 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -4.270 -3.039 -1.031 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -3.549 -1.846 -1.089 0.00 0.00 -0.003 A ATOM 12 C LIG 1 -2.443 -1.740 -1.932 0.00 0.00 -0.006 A ATOM 13 C LIG 1 -2.057 -2.828 -2.716 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -2.778 -4.021 -2.658 0.00 0.00 -0.000 A ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 4198 REMARK Name = DCSD004118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.269 C ATOM 2 O LIG 1 2.223 -2.045 4.780 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.100 -0.009 4.721 0.00 0.00 -0.175 N ATOM 4 H LIG 1 0.759 0.703 4.080 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.851 0.229 6.096 0.00 0.00 +0.084 A ATOM 6 C LIG 1 0.178 1.373 6.526 0.00 0.00 +0.073 A ATOM 7 CL LIG 1 -0.387 2.563 5.407 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 -0.052 1.577 7.886 0.00 0.00 +0.012 A ATOM 9 C LIG 1 0.390 0.637 8.817 0.00 0.00 -0.003 A ATOM 10 C LIG 1 1.063 -0.507 8.387 0.00 0.00 -0.021 A ATOM 11 C LIG 1 1.536 -1.512 9.383 0.00 0.00 +0.031 C ATOM 12 C LIG 1 1.293 -0.711 7.027 0.00 0.00 +0.013 A ENDBRANCH 3 5 BRANCH 1 16 ATOM 13 C LIG 1 2.140 -0.894 -0.092 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.049 0.278 0.658 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.922 0.210 2.045 0.00 0.00 +0.005 A ATOM 16 C LIG 1 1.887 -1.030 2.683 0.00 0.00 +0.055 A ATOM 17 C LIG 1 1.979 -2.202 1.932 0.00 0.00 +0.005 A ATOM 18 C LIG 1 2.106 -2.135 0.545 0.00 0.00 +0.000 A ENDBRANCH 1 16 TORSDOF 2 ENDMDL MODEL 4199 REMARK Name = DCSD004119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.240 -0.624 1.465 0.00 0.00 +0.347 C ATOM 2 O LIG 1 2.896 -1.768 1.126 0.00 0.00 -0.429 OA ATOM 3 C LIG 1 3.195 -1.683 -0.261 0.00 0.00 +0.233 C ATOM 4 O LIG 1 2.459 -0.602 -0.824 0.00 0.00 -0.315 OA ATOM 5 C LIG 1 2.796 -2.988 -0.946 0.00 0.00 +0.076 C ATOM 6 C LIG 1 4.681 -1.401 -0.434 0.00 0.00 +0.076 C ATOM 7 O LIG 1 1.828 -0.366 2.585 0.00 0.00 -0.247 OA ATOM 8 C LIG 1 2.132 0.264 0.258 0.00 0.00 +0.228 C ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 3.111 1.418 0.292 0.00 0.00 +0.155 C BRANCH 9 10 ATOM 10 C LIG 1 2.714 2.592 1.193 0.00 0.00 +0.368 C ATOM 11 O LIG 1 3.693 3.193 1.723 0.00 0.00 -0.245 OA ATOM 12 O LIG 1 1.479 2.825 1.305 0.00 0.00 -0.245 OA ENDBRANCH 9 10 ENDBRANCH 8 9 TORSDOF 2 ENDMDL MODEL 4200 REMARK Name = DCSD004120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.923 1.078 -0.444 0.00 0.00 +0.177 C ATOM 2 C LIG 1 3.181 1.210 0.375 0.00 0.00 +0.261 C ATOM 3 O LIG 1 3.247 1.294 1.590 0.00 0.00 -0.272 OA ATOM 4 N LIG 1 4.222 1.192 -0.567 0.00 0.00 -0.158 N ATOM 5 N LIG 1 3.784 1.069 -1.865 0.00 0.00 -0.179 NA ATOM 6 C LIG 1 2.491 1.005 -1.827 0.00 0.00 +0.071 C ATOM 7 C LIG 1 1.632 0.884 -3.038 0.00 0.00 +0.050 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 5.561 1.289 -0.222 0.00 0.00 +0.077 A ATOM 9 C LIG 1 6.531 0.672 -1.012 0.00 0.00 +0.017 A ATOM 10 C LIG 1 7.878 0.770 -0.664 0.00 0.00 +0.001 A ATOM 11 C LIG 1 8.255 1.484 0.473 0.00 0.00 +0.000 A ATOM 12 C LIG 1 7.285 2.100 1.263 0.00 0.00 +0.001 A ATOM 13 C LIG 1 5.938 2.003 0.916 0.00 0.00 +0.017 A ENDBRANCH 4 8 BRANCH 1 14 ATOM 14 C LIG 1 1.094 -0.101 -0.068 0.00 0.00 +0.187 C ATOM 15 O LIG 1 1.607 -1.214 -0.124 0.00 0.00 -0.290 OA BRANCH 14 19 ATOM 16 C LIG 1 -2.922 0.649 1.121 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -2.661 -0.164 0.017 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -1.345 -0.410 -0.372 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -0.289 0.157 0.342 0.00 0.00 +0.036 A ATOM 20 C LIG 1 -0.550 0.970 1.445 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -1.866 1.216 1.834 0.00 0.00 +0.000 A ENDBRANCH 14 19 ENDBRANCH 1 14 TORSDOF 3 ENDMDL MODEL 4201 REMARK Name = DCSD004121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 8.656 0.509 5.805 0.00 0.00 +0.000 A ATOM 2 C LIG 1 7.933 -0.402 5.035 0.00 0.00 +0.005 A ATOM 3 C LIG 1 7.621 -1.659 5.552 0.00 0.00 +0.058 A ATOM 4 C LIG 1 8.033 -2.006 6.839 0.00 0.00 +0.197 A ATOM 5 C LIG 1 8.756 -1.095 7.609 0.00 0.00 +0.042 A ATOM 6 C LIG 1 9.067 0.163 7.092 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 6.866 -2.595 4.731 0.00 0.00 +0.096 C ATOM 8 N LIG 1 6.466 -2.312 3.529 0.00 0.00 -0.271 NA BRANCH 8 9 ATOM 9 C LIG 1 5.724 -3.394 2.888 0.00 0.00 +0.103 C ATOM 10 C LIG 1 4.745 -3.029 1.811 0.00 0.00 +0.026 C ATOM 11 C LIG 1 4.250 -3.486 3.152 0.00 0.00 +0.026 C ENDBRANCH 8 9 ENDBRANCH 3 7 BRANCH 4 12 ATOM 12 O LIG 1 7.736 -3.229 7.362 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 8.093 -3.304 8.261 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 3 ENDMDL MODEL 4202 REMARK Name = DCSD004122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.395 -0.503 6.263 0.00 0.00 +0.082 A ATOM 2 C LIG 1 1.514 0.339 6.941 0.00 0.00 +0.025 A ATOM 3 C LIG 1 1.358 0.219 8.322 0.00 0.00 +0.077 A ATOM 4 C LIG 1 2.083 -0.743 9.025 0.00 0.00 +0.290 A ATOM 5 C LIG 1 2.964 -1.585 8.347 0.00 0.00 +0.077 A ATOM 6 C LIG 1 3.120 -1.465 6.966 0.00 0.00 +0.025 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.924 -0.866 10.431 0.00 0.00 +0.081 N ATOM 8 O LIG 1 1.126 -0.098 11.021 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 2.586 -1.738 11.044 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 1 11 ATOM 10 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.099 C ATOM 11 N LIG 1 2.551 -0.382 4.872 0.00 0.00 -0.244 NA BRANCH 10 15 ATOM 12 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.764 -0.242 0.624 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.721 -0.264 2.018 0.00 0.00 +0.002 A ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 16 C LIG 1 0.921 -1.873 1.939 0.00 0.00 +0.002 A ATOM 17 C LIG 1 0.964 -1.852 0.545 0.00 0.00 +0.000 A ENDBRANCH 10 15 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 4203 REMARK Name = DCSD004123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.970 -2.278 2.735 0.00 0.00 +0.102 C ATOM 2 N LIG 1 5.107 -1.679 2.954 0.00 0.00 -0.244 NA ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 2.011 0.260 0.806 0.00 0.00 +0.000 A ATOM 4 C LIG 1 3.045 -0.357 1.511 0.00 0.00 +0.005 A ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.058 A ATOM 6 C LIG 1 1.678 -2.330 1.789 0.00 0.00 +0.197 A ATOM 7 C LIG 1 0.644 -1.712 1.085 0.00 0.00 +0.042 A ATOM 8 C LIG 1 0.811 -0.418 0.593 0.00 0.00 +0.003 A BRANCH 6 9 ATOM 9 O LIG 1 1.496 -3.596 2.260 0.00 0.00 -0.286 OA ATOM 10 H LIG 1 0.612 -3.917 2.024 0.00 0.00 +0.000 HD ENDBRANCH 6 9 ENDBRANCH 1 5 BRANCH 2 11 ATOM 11 C LIG 1 6.070 -2.403 3.677 0.00 0.00 +0.082 A ATOM 12 C LIG 1 6.112 -2.312 5.068 0.00 0.00 +0.025 A ATOM 13 C LIG 1 7.067 -3.031 5.786 0.00 0.00 +0.077 A ATOM 14 C LIG 1 7.981 -3.842 5.112 0.00 0.00 +0.290 A ATOM 15 C LIG 1 7.940 -3.933 3.721 0.00 0.00 +0.077 A ATOM 16 C LIG 1 6.984 -3.213 3.003 0.00 0.00 +0.025 A BRANCH 14 17 ATOM 17 N LIG 1 8.954 -4.574 5.843 0.00 0.00 +0.081 N ATOM 18 O LIG 1 8.974 -4.478 7.094 0.00 0.00 +0.042 OA ATOM 19 O LIG 1 9.766 -5.298 5.218 0.00 0.00 -0.576 OA ENDBRANCH 14 17 ENDBRANCH 2 11 TORSDOF 4 ENDMDL MODEL 4204 REMARK Name = DCSD004124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.081 A ATOM 2 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.018 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 5 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.002 A ATOM 10 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.019 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 5.057 -1.447 -0.295 0.00 0.00 +0.099 C ATOM 12 N LIG 1 4.314 -2.013 -1.193 0.00 0.00 -0.244 NA BRANCH 11 16 ATOM 13 C LIG 1 7.907 1.567 -1.275 0.00 0.00 +0.000 A ATOM 14 C LIG 1 7.133 0.987 -2.279 0.00 0.00 +0.000 A ATOM 15 C LIG 1 6.200 0.000 -1.959 0.00 0.00 +0.002 A ATOM 16 C LIG 1 6.041 -0.405 -0.633 0.00 0.00 +0.019 A ATOM 17 C LIG 1 6.816 0.175 0.371 0.00 0.00 +0.002 A ATOM 18 C LIG 1 7.749 1.161 0.050 0.00 0.00 +0.000 A ENDBRANCH 11 16 ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 4205 REMARK Name = DCSD004125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.851 -5.973 -3.254 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.488 -5.931 -1.908 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.005 -4.941 -1.056 0.00 0.00 +0.001 A ATOM 4 C LIG 1 2.903 -3.980 -1.578 0.00 0.00 +0.018 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.081 A ATOM 6 C LIG 1 3.058 -2.949 0.620 0.00 0.00 +0.019 A ATOM 7 C LIG 1 2.175 -3.894 1.133 0.00 0.00 +0.002 A ATOM 8 C LIG 1 3.258 -4.037 -2.936 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.651 -4.884 0.301 0.00 0.00 +0.000 A ATOM 10 C LIG 1 2.734 -5.027 -3.767 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 4.314 -2.013 -1.193 0.00 0.00 -0.244 NA ATOM 12 C LIG 1 3.779 -0.923 -1.645 0.00 0.00 +0.099 C BRANCH 12 13 ATOM 13 C LIG 1 4.589 0.191 -2.167 0.00 0.00 +0.019 A ATOM 14 C LIG 1 5.981 0.093 -2.184 0.00 0.00 +0.005 A ATOM 15 C LIG 1 6.748 1.148 -2.678 0.00 0.00 +0.037 A ATOM 16 C LIG 1 6.124 2.301 -3.155 0.00 0.00 +0.139 A ATOM 17 C LIG 1 4.732 2.398 -3.138 0.00 0.00 +0.037 A ATOM 18 C LIG 1 3.965 1.344 -2.644 0.00 0.00 +0.005 A BRANCH 16 19 ATOM 19 O LIG 1 6.873 3.330 -3.637 0.00 0.00 -0.471 OA ATOM 20 C LIG 1 6.170 4.479 -4.109 0.00 0.00 +0.253 C ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 4206 REMARK Name = DCSD004126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.597 1.675 0.923 0.00 0.00 +0.005 A ATOM 2 C LIG 1 4.687 2.682 1.248 0.00 0.00 +0.019 A ATOM 3 C LIG 1 5.115 3.807 1.952 0.00 0.00 +0.005 A ATOM 4 C LIG 1 6.452 3.926 2.332 0.00 0.00 +0.037 A ATOM 5 C LIG 1 7.361 2.920 2.007 0.00 0.00 +0.139 A ATOM 6 C LIG 1 6.934 1.794 1.303 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 3.276 2.556 0.847 0.00 0.00 +0.093 C ATOM 8 N LIG 1 2.409 3.464 1.126 0.00 0.00 -0.271 NA BRANCH 8 9 ATOM 9 C LIG 1 1.064 3.134 0.633 0.00 0.00 +0.103 C ATOM 10 C LIG 1 0.332 4.428 0.277 0.00 0.00 +0.024 C ATOM 11 C LIG 1 -0.044 5.253 1.508 0.00 0.00 +0.002 C ATOM 12 C LIG 1 -0.816 4.423 2.528 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -0.053 3.162 2.921 0.00 0.00 +0.002 C ATOM 14 C LIG 1 0.322 2.325 1.698 0.00 0.00 +0.024 C ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 O LIG 1 8.665 3.036 2.378 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 9.542 1.971 2.014 0.00 0.00 +0.253 C ENDBRANCH 5 15 TORSDOF 3 ENDMDL MODEL 4207 REMARK Name = DCSD004127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.093 -1.544 -0.463 0.00 0.00 -0.244 NA ATOM 2 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.099 C ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 8.098 -3.652 -2.495 0.00 0.00 -0.000 A ATOM 4 C LIG 1 8.142 -3.552 -1.105 0.00 0.00 -0.003 A ATOM 5 C LIG 1 7.146 -2.853 -0.423 0.00 0.00 -0.005 A ATOM 6 C LIG 1 6.105 -2.253 -1.133 0.00 0.00 +0.077 A ATOM 7 C LIG 1 6.061 -2.353 -2.523 0.00 0.00 +0.019 A ATOM 8 C LIG 1 7.057 -3.052 -3.204 0.00 0.00 +0.002 A BRANCH 5 9 ATOM 9 C LIG 1 7.216 -2.758 1.066 0.00 0.00 +0.024 C ATOM 10 C LIG 1 7.125 -4.136 1.746 0.00 0.00 +0.005 C ATOM 11 C LIG 1 8.477 -2.018 1.548 0.00 0.00 +0.005 C ENDBRANCH 5 9 ENDBRANCH 1 6 BRANCH 2 12 ATOM 12 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.019 A ATOM 13 C LIG 1 2.934 -0.270 0.915 0.00 0.00 +0.005 A ATOM 14 C LIG 1 1.855 0.303 1.588 0.00 0.00 +0.037 A ATOM 15 C LIG 1 0.763 -0.484 1.954 0.00 0.00 +0.139 A ATOM 16 C LIG 1 0.750 -1.845 1.647 0.00 0.00 +0.037 A ATOM 17 C LIG 1 1.829 -2.418 0.974 0.00 0.00 +0.005 A BRANCH 15 18 ATOM 18 O LIG 1 -0.289 0.076 2.611 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 -1.372 -0.786 2.955 0.00 0.00 +0.253 C ENDBRANCH 15 18 ENDBRANCH 2 12 TORSDOF 4 ENDMDL MODEL 4208 REMARK Name = DCSD004128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.099 C ATOM 2 N LIG 1 5.093 -1.544 -0.463 0.00 0.00 -0.244 NA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.829 -2.418 0.974 0.00 0.00 +0.005 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.019 A ATOM 5 C LIG 1 2.934 -0.270 0.915 0.00 0.00 +0.005 A ATOM 6 C LIG 1 1.855 0.303 1.588 0.00 0.00 +0.037 A ATOM 7 C LIG 1 0.763 -0.484 1.954 0.00 0.00 +0.139 A ATOM 8 C LIG 1 0.750 -1.845 1.647 0.00 0.00 +0.037 A BRANCH 7 9 ATOM 9 O LIG 1 -0.289 0.076 2.611 0.00 0.00 -0.471 OA ATOM 10 C LIG 1 -1.372 -0.786 2.956 0.00 0.00 +0.253 C ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 2 11 ATOM 11 C LIG 1 6.105 -2.253 -1.133 0.00 0.00 +0.082 A ATOM 12 C LIG 1 7.138 -2.847 -0.407 0.00 0.00 +0.025 A ATOM 13 C LIG 1 8.142 -3.551 -1.071 0.00 0.00 +0.077 A ATOM 14 C LIG 1 8.114 -3.661 -2.461 0.00 0.00 +0.290 A ATOM 15 C LIG 1 7.081 -3.067 -3.187 0.00 0.00 +0.077 A ATOM 16 C LIG 1 6.077 -2.363 -2.523 0.00 0.00 +0.025 A BRANCH 14 17 ATOM 17 N LIG 1 9.136 -4.379 -3.137 0.00 0.00 +0.081 N ATOM 18 O LIG 1 10.056 -4.905 -2.465 0.00 0.00 +0.042 OA ATOM 19 O LIG 1 9.092 -4.466 -4.388 0.00 0.00 -0.576 OA ENDBRANCH 14 17 ENDBRANCH 2 11 TORSDOF 4 ENDMDL MODEL 4209 REMARK Name = DCSD004129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.986 -2.286 2.707 0.00 0.00 +0.099 C ATOM 2 N LIG 1 5.125 -1.687 2.911 0.00 0.00 -0.244 NA ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 2.034 0.300 0.856 0.00 0.00 +0.000 A ATOM 4 C LIG 1 3.063 -0.350 1.536 0.00 0.00 +0.002 A ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.664 -2.304 1.788 0.00 0.00 +0.036 A ATOM 7 BR LIG 1 1.359 -4.072 2.403 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.634 -1.653 1.107 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.819 -0.352 0.641 0.00 0.00 +0.001 A ENDBRANCH 1 5 BRANCH 2 10 ATOM 10 C LIG 1 6.103 -2.419 3.606 0.00 0.00 +0.082 A ATOM 11 C LIG 1 6.170 -2.346 4.998 0.00 0.00 +0.025 A ATOM 12 C LIG 1 7.140 -3.073 5.688 0.00 0.00 +0.077 A ATOM 13 C LIG 1 8.043 -3.872 4.987 0.00 0.00 +0.290 A ATOM 14 C LIG 1 7.975 -3.945 3.595 0.00 0.00 +0.077 A ATOM 15 C LIG 1 7.005 -3.219 2.905 0.00 0.00 +0.025 A BRANCH 13 16 ATOM 16 N LIG 1 9.030 -4.612 5.690 0.00 0.00 +0.081 N ATOM 17 O LIG 1 9.073 -4.533 6.941 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 9.832 -5.326 5.040 0.00 0.00 -0.576 OA ENDBRANCH 13 16 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 4210 REMARK Name = DCSD004130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.001 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.018 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.081 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.019 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 4.314 -2.013 -1.193 0.00 0.00 -0.244 NA ATOM 12 C LIG 1 5.057 -1.447 -0.295 0.00 0.00 +0.099 C BRANCH 12 13 ATOM 13 C LIG 1 6.041 -0.405 -0.633 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.839 0.206 0.334 0.00 0.00 +0.036 A ATOM 15 BR LIG 1 6.718 -0.264 2.168 0.00 0.00 -0.049 Br ATOM 16 C LIG 1 7.758 1.188 -0.038 0.00 0.00 +0.007 A ATOM 17 C LIG 1 7.878 1.558 -1.377 0.00 0.00 +0.001 A ATOM 18 C LIG 1 7.080 0.947 -2.345 0.00 0.00 +0.000 A ATOM 19 C LIG 1 6.162 -0.035 -1.973 0.00 0.00 +0.002 A ENDBRANCH 12 13 ENDBRANCH 5 11 TORSDOF 2 ENDMDL MODEL 4211 REMARK Name = DCSD004131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.985 -2.285 2.709 0.00 0.00 +0.099 C ATOM 2 N LIG 1 5.125 -1.687 2.911 0.00 0.00 -0.244 NA ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 2.034 0.300 0.856 0.00 0.00 +0.000 A ATOM 4 C LIG 1 3.063 -0.350 1.537 0.00 0.00 +0.002 A ATOM 5 C LIG 1 2.877 -1.651 2.005 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.662 -2.301 1.793 0.00 0.00 +0.036 A ATOM 7 BR LIG 1 1.355 -4.069 2.411 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.632 -1.651 1.112 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.818 -0.351 0.644 0.00 0.00 +0.001 A ENDBRANCH 1 5 BRANCH 2 10 ATOM 10 C LIG 1 6.103 -2.419 3.606 0.00 0.00 +0.077 A ATOM 11 C LIG 1 6.187 -2.355 4.997 0.00 0.00 -0.005 A ATOM 12 C LIG 1 7.165 -3.088 5.670 0.00 0.00 -0.003 A ATOM 13 C LIG 1 8.057 -3.885 4.953 0.00 0.00 -0.000 A ATOM 14 C LIG 1 7.972 -3.948 3.562 0.00 0.00 +0.002 A ATOM 15 C LIG 1 6.995 -3.215 2.889 0.00 0.00 +0.019 A BRANCH 11 16 ATOM 16 C LIG 1 5.244 -1.508 5.787 0.00 0.00 +0.024 C ATOM 17 C LIG 1 4.377 -2.338 6.751 0.00 0.00 +0.005 C ATOM 18 C LIG 1 5.967 -0.392 6.562 0.00 0.00 +0.005 C ENDBRANCH 11 16 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 4212 REMARK Name = DCSD004132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.886 -1.227 4.133 0.00 0.00 +0.099 C ATOM 2 N LIG 1 2.551 -0.382 4.872 0.00 0.00 -0.244 NA ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 2.395 -0.503 6.263 0.00 0.00 +0.081 A ATOM 4 C LIG 1 1.386 0.205 6.916 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.232 0.086 8.297 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.086 -0.741 9.026 0.00 0.00 -0.022 A ATOM 7 C LIG 1 1.921 -0.869 10.502 0.00 0.00 +0.031 C ATOM 8 C LIG 1 3.095 -1.449 8.373 0.00 0.00 -0.003 A ATOM 9 C LIG 1 3.250 -1.330 6.992 0.00 0.00 +0.019 A ENDBRANCH 2 3 BRANCH 1 13 ATOM 10 C LIG 1 2.067 -1.213 -0.107 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.802 -0.281 0.625 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.743 -0.285 2.019 0.00 0.00 +0.002 A ATOM 13 C LIG 1 1.948 -1.222 2.680 0.00 0.00 +0.019 A ATOM 14 C LIG 1 1.213 -2.154 1.947 0.00 0.00 +0.002 A ATOM 15 C LIG 1 1.273 -2.149 0.554 0.00 0.00 +0.000 A ENDBRANCH 1 13 TORSDOF 2 ENDMDL MODEL 4213 REMARK Name = DCSD004133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.397 1.517 2.636 0.00 0.00 -0.175 N ATOM 2 H LIG 1 0.346 1.971 2.111 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.361 0.114 2.657 0.00 0.00 +0.269 C ATOM 4 O LIG 1 -1.198 -0.577 3.254 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -3.181 4.088 4.464 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -2.125 4.618 3.721 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.202 3.765 3.116 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.335 2.383 3.252 0.00 0.00 +0.074 A ATOM 9 C LIG 1 -2.391 1.854 3.994 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -3.314 2.706 4.600 0.00 0.00 +0.001 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.061 A ATOM 12 C LIG 1 0.649 -1.766 1.417 0.00 0.00 +0.080 A ATOM 13 C LIG 1 1.729 -2.339 0.744 0.00 0.00 +0.290 A ATOM 14 C LIG 1 2.922 -1.630 0.610 0.00 0.00 +0.075 A ATOM 15 C LIG 1 3.037 -0.348 1.147 0.00 0.00 +0.006 A ATOM 16 C LIG 1 1.958 0.225 1.820 0.00 0.00 +0.005 A BRANCH 13 17 ATOM 17 N LIG 1 1.613 -3.644 0.197 0.00 0.00 +0.081 N ATOM 18 O LIG 1 0.530 -4.265 0.329 0.00 0.00 +0.042 OA ATOM 19 O LIG 1 2.596 -4.141 -0.405 0.00 0.00 -0.576 OA ENDBRANCH 13 17 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 4214 REMARK Name = DCSD004134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.361 0.114 2.657 0.00 0.00 +0.269 C ATOM 2 O LIG 1 -1.240 -0.579 3.187 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -0.397 1.517 2.636 0.00 0.00 -0.175 N ATOM 4 H LIG 1 0.383 1.973 2.170 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.380 2.381 3.180 0.00 0.00 +0.074 A ATOM 6 C LIG 1 -1.239 3.763 3.057 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -2.206 4.614 3.593 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -3.314 4.082 4.251 0.00 0.00 -0.022 A ATOM 9 C LIG 1 -4.348 4.992 4.824 0.00 0.00 +0.031 C ATOM 10 C LIG 1 -3.456 2.700 4.374 0.00 0.00 -0.003 A ATOM 11 C LIG 1 -2.489 1.850 3.839 0.00 0.00 +0.016 A ENDBRANCH 3 5 BRANCH 1 16 ATOM 12 C LIG 1 3.142 -0.342 1.410 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.071 -1.623 0.862 0.00 0.00 +0.075 A ATOM 14 C LIG 1 1.871 -2.333 0.904 0.00 0.00 +0.290 A ATOM 15 C LIG 1 0.743 -1.762 1.494 0.00 0.00 +0.080 A ATOM 16 C LIG 1 0.815 -0.482 2.042 0.00 0.00 +0.061 A ATOM 17 C LIG 1 2.014 0.229 2.000 0.00 0.00 +0.005 A BRANCH 14 18 ATOM 18 N LIG 1 1.799 -3.637 0.347 0.00 0.00 +0.081 N ATOM 19 O LIG 1 0.710 -4.259 0.395 0.00 0.00 +0.042 OA ATOM 20 O LIG 1 2.825 -4.131 -0.179 0.00 0.00 -0.576 OA ENDBRANCH 14 18 ENDBRANCH 1 16 TORSDOF 3 ENDMDL MODEL 4215 REMARK Name = DCSD004135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.361 0.114 2.657 0.00 0.00 +0.269 C ATOM 2 O LIG 1 -1.198 -0.577 3.254 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -0.397 1.517 2.636 0.00 0.00 -0.175 N ATOM 4 H LIG 1 0.346 1.971 2.111 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 3.037 -0.348 1.147 0.00 0.00 +0.006 A ATOM 6 C LIG 1 2.922 -1.630 0.610 0.00 0.00 +0.075 A ATOM 7 C LIG 1 1.729 -2.339 0.744 0.00 0.00 +0.290 A ATOM 8 C LIG 1 0.649 -1.766 1.417 0.00 0.00 +0.080 A ATOM 9 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.061 A ATOM 10 C LIG 1 1.958 0.225 1.820 0.00 0.00 +0.005 A BRANCH 7 11 ATOM 11 N LIG 1 1.613 -3.644 0.197 0.00 0.00 +0.081 N ATOM 12 O LIG 1 0.530 -4.265 0.329 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 2.596 -4.141 -0.405 0.00 0.00 -0.576 OA ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 3 14 ATOM 14 C LIG 1 -1.335 2.383 3.252 0.00 0.00 +0.074 A ATOM 15 C LIG 1 -1.202 3.765 3.116 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -2.125 4.618 3.721 0.00 0.00 +0.077 A ATOM 17 C LIG 1 -3.181 4.088 4.464 0.00 0.00 +0.290 A ATOM 18 C LIG 1 -3.314 2.707 4.600 0.00 0.00 +0.077 A ATOM 19 C LIG 1 -2.391 1.854 3.994 0.00 0.00 +0.023 A BRANCH 17 20 ATOM 20 N LIG 1 -4.120 4.956 5.080 0.00 0.00 +0.081 N ATOM 21 O LIG 1 -3.982 6.196 4.946 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 -5.063 4.460 5.744 0.00 0.00 -0.576 OA ENDBRANCH 17 20 ENDBRANCH 3 14 TORSDOF 4 ENDMDL MODEL 4216 REMARK Name = DCSD004136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.316 -2.019 -1.192 0.00 0.00 -0.175 N ATOM 2 H LIG 1 3.895 -1.214 -1.665 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 5.719 -2.008 -1.093 0.00 0.00 +0.269 C ATOM 4 O LIG 1 6.378 -2.896 -0.556 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.001 A ATOM 8 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.015 A ATOM 9 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.074 A ATOM 10 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.017 A ATOM 11 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.001 A ATOM 12 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.001 A ATOM 13 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDBRANCH 1 9 BRANCH 3 15 ATOM 15 C LIG 1 6.372 -0.812 -1.651 0.00 0.00 +0.061 A ATOM 16 C LIG 1 5.683 0.400 -1.702 0.00 0.00 +0.080 A ATOM 17 C LIG 1 6.302 1.533 -2.231 0.00 0.00 +0.290 A ATOM 18 C LIG 1 7.610 1.453 -2.709 0.00 0.00 +0.075 A ATOM 19 C LIG 1 8.299 0.241 -2.659 0.00 0.00 +0.006 A ATOM 20 C LIG 1 7.680 -0.891 -2.130 0.00 0.00 +0.005 A BRANCH 17 21 ATOM 21 N LIG 1 5.601 2.767 -2.282 0.00 0.00 +0.081 N ATOM 22 O LIG 1 4.426 2.817 -1.846 0.00 0.00 +0.042 OA ATOM 23 O LIG 1 6.177 3.773 -2.762 0.00 0.00 -0.576 OA ENDBRANCH 17 21 ENDBRANCH 3 15 TORSDOF 3 ENDMDL MODEL 4217 REMARK Name = DCSD004137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.290 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.061 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.005 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.361 0.114 2.657 0.00 0.00 +0.265 C ATOM 8 O LIG 1 -0.680 -0.282 3.792 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 -1.036 1.154 2.006 0.00 0.00 -0.203 N ATOM 10 H LIG 1 -0.695 1.480 1.108 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -2.156 1.863 2.582 0.00 0.00 +0.096 C ATOM 12 C LIG 1 -3.165 2.556 1.714 0.00 0.00 +0.023 C ATOM 13 C LIG 1 -3.552 1.323 2.477 0.00 0.00 +0.023 C ENDBRANCH 9 11 ENDBRANCH 5 7 BRANCH 3 14 ATOM 14 N LIG 1 3.933 -2.257 2.735 0.00 0.00 +0.081 N ATOM 15 O LIG 1 3.876 -2.266 3.989 0.00 0.00 +0.042 OA ATOM 16 O LIG 1 4.894 -2.767 2.110 0.00 0.00 -0.576 OA ENDBRANCH 3 14 TORSDOF 3 ENDMDL MODEL 4218 REMARK Name = DCSD004138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.896 4.043 0.604 0.00 0.00 +0.265 C ATOM 2 O LIG 1 3.653 4.928 -0.213 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 3.013 3.039 0.971 0.00 0.00 -0.203 N ATOM 4 H LIG 1 3.308 2.305 1.607 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 7.595 4.505 1.205 0.00 0.00 +0.006 A ATOM 6 C LIG 1 7.745 3.916 2.460 0.00 0.00 +0.075 A ATOM 7 C LIG 1 6.639 3.368 3.111 0.00 0.00 +0.290 A ATOM 8 C LIG 1 5.383 3.410 2.505 0.00 0.00 +0.080 A ATOM 9 C LIG 1 5.234 3.999 1.250 0.00 0.00 +0.061 A ATOM 10 C LIG 1 6.340 4.546 0.599 0.00 0.00 +0.005 A BRANCH 7 11 ATOM 11 N LIG 1 6.793 2.769 4.389 0.00 0.00 +0.081 N ATOM 12 O LIG 1 5.785 2.283 4.957 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 7.931 2.743 4.915 0.00 0.00 -0.576 OA ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 3 14 ATOM 14 C LIG 1 1.667 2.931 0.405 0.00 0.00 +0.096 C ATOM 15 C LIG 1 0.704 2.326 1.436 0.00 0.00 +0.022 C ATOM 16 C LIG 1 0.987 0.849 1.716 0.00 0.00 +0.002 C ATOM 17 C LIG 1 1.009 0.028 0.430 0.00 0.00 +0.000 C ATOM 18 C LIG 1 1.979 0.605 -0.598 0.00 0.00 +0.002 C ATOM 19 C LIG 1 1.694 2.082 -0.873 0.00 0.00 +0.022 C ENDBRANCH 3 14 TORSDOF 3 ENDMDL MODEL 4219 REMARK Name = DCSD004139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.367 5.284 6.168 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.733 5.063 5.989 0.00 0.00 +0.075 A ATOM 3 C LIG 1 3.196 4.474 4.813 0.00 0.00 +0.290 A ATOM 4 C LIG 1 2.295 4.106 3.815 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.929 4.327 3.993 0.00 0.00 +0.061 A ATOM 6 C LIG 1 0.465 4.916 5.169 0.00 0.00 +0.005 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.033 3.935 2.930 0.00 0.00 +0.265 C ATOM 8 O LIG 1 0.352 3.877 1.765 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 -1.323 3.634 3.352 0.00 0.00 -0.202 N ATOM 10 H LIG 1 -1.544 3.647 4.346 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -2.357 3.216 2.447 0.00 0.00 +0.116 C BRANCH 11 12 ATOM 12 C LIG 1 -2.400 1.702 2.272 0.00 0.00 +0.023 C BRANCH 12 13 ATOM 13 C LIG 1 -2.686 0.966 3.583 0.00 0.00 +0.002 C ATOM 14 C LIG 1 -2.782 -0.536 3.368 0.00 0.00 +0.000 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 5 7 BRANCH 3 15 ATOM 15 N LIG 1 4.587 4.249 4.633 0.00 0.00 +0.081 N ATOM 16 O LIG 1 4.984 3.718 3.568 0.00 0.00 +0.042 OA ATOM 17 O LIG 1 5.381 4.588 5.543 0.00 0.00 -0.576 OA ENDBRANCH 3 15 TORSDOF 5 ENDMDL MODEL 4220 REMARK Name = DCSD004140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.180 0.511 -1.456 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.061 0.735 -0.187 0.00 0.00 +0.060 C ATOM 3 C LIG 1 0.776 -0.343 0.504 0.00 0.00 +0.020 C ATOM 4 C LIG 1 0.864 -1.310 -0.624 0.00 0.00 +0.061 C ATOM 5 C LIG 1 0.049 -0.760 1.743 0.00 0.00 +0.002 C ATOM 6 C LIG 1 -0.766 0.103 2.376 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -1.004 1.440 1.859 0.00 0.00 +0.002 C ATOM 8 C LIG 1 -0.693 1.799 0.603 0.00 0.00 +0.017 C ATOM 9 C LIG 1 0.361 -0.755 -1.725 0.00 0.00 +0.080 C ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 1.488 -2.619 -0.578 0.00 0.00 +0.236 C ATOM 11 O LIG 1 1.947 -3.111 0.455 0.00 0.00 -0.283 OA ENDBRANCH 4 10 BRANCH 1 12 ATOM 12 C LIG 1 -0.859 1.244 -2.524 0.00 0.00 +0.133 C BRANCH 12 16 ATOM 13 C LIG 1 2.026 3.587 -4.665 0.00 0.00 +0.000 A ATOM 14 C LIG 1 1.748 2.281 -5.071 0.00 0.00 -0.000 A ATOM 15 C LIG 1 0.809 1.520 -4.375 0.00 0.00 -0.002 A ATOM 16 C LIG 1 0.149 2.063 -3.273 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.428 3.368 -2.867 0.00 0.00 -0.002 A ATOM 18 C LIG 1 1.366 4.130 -3.563 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 1 12 TORSDOF 3 ENDMDL MODEL 4221 REMARK Name = DCSD004141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.180 0.511 -1.456 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.061 0.735 -0.187 0.00 0.00 +0.060 C ATOM 3 C LIG 1 0.776 -0.343 0.504 0.00 0.00 +0.017 C ATOM 4 C LIG 1 0.864 -1.310 -0.624 0.00 0.00 +0.020 C ATOM 5 C LIG 1 0.049 -0.760 1.743 0.00 0.00 +0.002 C ATOM 6 C LIG 1 -0.766 0.103 2.376 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -1.004 1.440 1.859 0.00 0.00 +0.002 C ATOM 8 C LIG 1 -0.693 1.799 0.603 0.00 0.00 +0.017 C ATOM 9 C LIG 1 0.361 -0.755 -1.725 0.00 0.00 +0.076 C ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 1.494 -2.589 -0.527 0.00 0.00 +0.015 C ATOM 11 C LIG 1 1.130 -3.732 -1.142 0.00 0.00 +0.069 C ATOM 12 BR LIG 1 -0.335 -3.899 -2.298 0.00 0.00 -0.042 Br ATOM 13 BR LIG 1 2.107 -5.316 -0.873 0.00 0.00 -0.042 Br ENDBRANCH 4 10 BRANCH 1 14 ATOM 14 C LIG 1 -0.860 1.243 -2.524 0.00 0.00 +0.133 C BRANCH 14 18 ATOM 15 C LIG 1 2.024 3.586 -4.667 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.745 2.281 -5.073 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.808 1.519 -4.376 0.00 0.00 -0.002 A ATOM 18 C LIG 1 0.148 2.063 -3.273 0.00 0.00 +0.000 A ATOM 19 C LIG 1 0.427 3.368 -2.868 0.00 0.00 -0.002 A ATOM 20 C LIG 1 1.365 4.130 -3.565 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 1 14 TORSDOF 3 ENDMDL MODEL 4222 REMARK Name = DCSD004142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.864 -1.310 -0.624 0.00 0.00 +0.066 C ATOM 2 C LIG 1 0.776 -0.343 0.504 0.00 0.00 +0.021 C ATOM 3 C LIG 1 -0.061 0.735 -0.187 0.00 0.00 +0.060 C ATOM 4 N LIG 1 -0.180 0.511 -1.456 0.00 0.00 -0.322 N ATOM 5 C LIG 1 -0.693 1.799 0.603 0.00 0.00 +0.017 C ATOM 6 C LIG 1 -1.004 1.440 1.859 0.00 0.00 +0.002 C ATOM 7 C LIG 1 -0.766 0.103 2.376 0.00 0.00 +0.000 C ATOM 8 C LIG 1 0.049 -0.760 1.743 0.00 0.00 +0.002 C ATOM 9 C LIG 1 0.361 -0.755 -1.725 0.00 0.00 +0.080 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.488 -2.619 -0.578 0.00 0.00 +0.239 C ATOM 11 O LIG 1 1.941 -3.093 0.469 0.00 0.00 -0.277 OA BRANCH 10 13 ATOM 12 C LIG 1 1.680 -4.069 -2.793 0.00 0.00 -0.057 C ATOM 13 C LIG 1 1.596 -3.419 -1.787 0.00 0.00 -0.018 C BRANCH 12 14 ATOM 14 C LIG 1 1.778 -4.844 -3.992 0.00 0.00 +0.042 A ATOM 15 C LIG 1 2.905 -4.727 -4.807 0.00 0.00 +0.008 A ATOM 16 C LIG 1 3.001 -5.482 -5.976 0.00 0.00 +0.001 A ATOM 17 C LIG 1 1.971 -6.354 -6.330 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.845 -6.471 -5.515 0.00 0.00 +0.001 A ATOM 19 C LIG 1 0.749 -5.716 -4.346 0.00 0.00 +0.008 A ENDBRANCH 12 14 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 4 20 ATOM 20 C LIG 1 -0.859 1.244 -2.524 0.00 0.00 +0.133 C BRANCH 20 21 ATOM 21 C LIG 1 0.149 2.063 -3.273 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.809 1.520 -4.375 0.00 0.00 -0.002 A ATOM 23 C LIG 1 1.748 2.281 -5.071 0.00 0.00 -0.000 A ATOM 24 C LIG 1 2.026 3.587 -4.665 0.00 0.00 +0.000 A ATOM 25 C LIG 1 1.366 4.130 -3.563 0.00 0.00 -0.000 A ATOM 26 C LIG 1 0.428 3.368 -2.867 0.00 0.00 -0.002 A ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 5 ENDMDL MODEL 4223 REMARK Name = DCSD004143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.101 4.129 0.00 0.00 +0.074 C ATOM 2 C LIG 1 0.766 -1.812 4.729 0.00 0.00 +0.059 C ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 4.567 0.895 6.604 0.00 0.00 +0.000 A ATOM 4 C LIG 1 3.402 1.549 6.204 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.478 0.893 5.390 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.719 -0.417 4.978 0.00 0.00 +0.015 A ATOM 7 C LIG 1 3.885 -1.071 5.378 0.00 0.00 +0.001 A ATOM 8 C LIG 1 4.808 -0.415 6.192 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 N LIG 1 1.930 -0.962 2.770 0.00 0.00 -0.212 N ATOM 10 H LIG 1 2.886 -0.836 2.490 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 0.955 -0.975 1.776 0.00 0.00 +0.070 A ATOM 12 C LIG 1 -0.335 -0.526 2.059 0.00 0.00 +0.017 A ATOM 13 C LIG 1 -1.312 -0.539 1.063 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -0.998 -1.002 -0.215 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.292 -1.451 -0.497 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.268 -1.438 0.498 0.00 0.00 +0.017 A ENDBRANCH 9 11 ENDBRANCH 1 9 BRANCH 2 17 ATOM 17 C LIG 1 0.608 -1.936 6.208 0.00 0.00 +0.197 C ATOM 18 O LIG 1 1.372 -1.406 7.007 0.00 0.00 -0.286 OA BRANCH 17 19 ATOM 19 C LIG 1 -0.511 -2.771 6.709 0.00 0.00 +0.045 A ATOM 20 C LIG 1 -0.298 -3.910 7.485 0.00 0.00 +0.038 A ATOM 21 BR LIG 1 1.448 -4.478 7.965 0.00 0.00 -0.049 Br ATOM 22 C LIG 1 -1.385 -4.662 7.932 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -2.683 -4.276 7.603 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -2.896 -3.137 6.826 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.810 -2.384 6.379 0.00 0.00 +0.004 A ENDBRANCH 17 19 ENDBRANCH 2 17 TORSDOF 5 ENDMDL MODEL 4224 REMARK Name = DCSD004144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.231 -3.401 1.360 0.00 0.00 +0.405 C ATOM 2 O LIG 1 3.301 -3.752 0.869 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 1.559 -2.264 1.006 0.00 0.00 -0.241 N ATOM 4 C LIG 1 0.291 -1.697 1.414 0.00 0.00 +0.131 C ATOM 5 C LIG 1 0.736 -0.419 0.691 0.00 0.00 +0.192 C ATOM 6 C LIG 1 1.867 -1.228 0.044 0.00 0.00 +0.131 C ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -0.224 0.155 -0.215 0.00 0.00 -0.220 OA ATOM 8 H LIG 1 -0.860 0.624 0.339 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 1 9 ATOM 9 O LIG 1 1.559 -4.096 2.327 0.00 0.00 -0.442 OA BRANCH 9 10 ATOM 10 C LIG 1 2.179 -5.308 2.769 0.00 0.00 +0.138 C ATOM 11 C LIG 1 2.306 -6.253 1.575 0.00 0.00 +0.044 C ATOM 12 C LIG 1 1.281 -5.918 3.843 0.00 0.00 +0.044 C ATOM 13 C LIG 1 3.553 -4.970 3.345 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 4225 REMARK Name = DCSD004145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.063 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.205 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.092 A ATOM 4 BR LIG 1 3.207 -0.194 3.881 0.00 0.00 -0.044 Br ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.109 A ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.102 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 2.245 0.818 1.072 0.00 0.00 -0.286 OA ATOM 9 H LIG 1 1.902 1.099 0.209 0.00 0.00 +0.000 HD ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 4226 REMARK Name = DCSD004146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.036 1.375 1.760 0.00 0.00 +0.101 A ATOM 2 CL LIG 1 1.408 2.336 1.411 0.00 0.00 -0.079 Cl ATOM 3 C LIG 1 -0.442 0.318 0.935 0.00 0.00 +0.157 A ATOM 4 CL LIG 1 0.273 -0.170 -0.541 0.00 0.00 -0.060 Cl ATOM 5 N LIG 1 -1.525 -0.336 1.348 0.00 0.00 -0.197 NA ATOM 6 S LIG 1 -2.010 0.332 2.791 0.00 0.00 +0.021 S ATOM 7 C LIG 1 -0.766 1.507 2.872 0.00 0.00 +0.140 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 -0.602 2.520 4.006 0.00 0.00 +0.396 C ATOM 9 O LIG 1 0.371 3.318 3.911 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 -1.454 2.469 4.935 0.00 0.00 -0.240 OA ENDBRANCH 7 8 TORSDOF 1 ENDMDL MODEL 4227 REMARK Name = DCSD004147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.051 A ATOM 4 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.060 S ATOM 5 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.191 A ATOM 6 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.230 NA ATOM 7 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.115 A ATOM 8 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.158 A ATOM 9 F LIG 1 2.798 -0.377 -3.520 0.00 0.00 -0.203 F ATOM 10 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.031 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.159 -4.027 -6.083 0.00 0.00 +0.411 C ATOM 12 O LIG 1 0.784 -3.923 -6.909 0.00 0.00 -0.238 OA ATOM 13 O LIG 1 -1.174 -4.765 -6.163 0.00 0.00 -0.238 OA ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 4228 REMARK Name = DCSD004148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.557 -1.307 0.717 0.00 0.00 +0.137 A ATOM 2 N LIG 1 -1.957 -2.574 0.945 0.00 0.00 -0.237 NA ATOM 3 C LIG 1 -1.077 -3.541 0.619 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.159 -3.252 0.083 0.00 0.00 +0.159 A ATOM 5 CL LIG 1 1.280 -4.474 -0.334 0.00 0.00 -0.060 Cl ATOM 6 N LIG 1 0.559 -1.985 -0.144 0.00 0.00 -0.213 NA ATOM 7 C LIG 1 -0.321 -1.018 0.182 0.00 0.00 +0.190 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 0.019 0.337 -0.024 0.00 0.00 -0.105 N ATOM 9 H LIG 1 0.893 0.558 -0.455 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -0.657 1.044 0.177 0.00 0.00 +0.000 HD ENDBRANCH 7 8 TORSDOF 1 ENDMDL MODEL 4229 REMARK Name = DCSD004150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 8.191 -37.672 0.000 0.00 0.00 -0.004 C ATOM 2 C LIG 1 9.510 -36.910 0.000 0.00 0.00 +0.017 C ATOM 3 C LIG 1 10.829 -37.672 0.000 0.00 0.00 +0.093 C ATOM 4 C LIG 1 10.829 -39.195 0.000 0.00 0.00 +0.093 C ATOM 5 C LIG 1 9.510 -39.956 0.000 0.00 0.00 +0.017 C ATOM 6 C LIG 1 12.277 -39.666 0.000 0.00 0.00 +0.243 C ATOM 7 O LIG 1 12.780 -40.790 0.000 0.00 0.00 -0.273 OA ATOM 8 N LIG 1 13.172 -38.433 0.000 0.00 0.00 -0.145 NA ATOM 9 C LIG 1 12.277 -37.201 0.000 0.00 0.00 +0.243 C ATOM 10 O LIG 1 12.781 -36.077 0.000 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 9.904 -38.382 0.000 0.00 0.00 -0.007 C ATOM 12 C LIG 1 8.191 -39.195 0.000 0.00 0.00 -0.004 C ENDROOT TORSDOF 0 ENDMDL MODEL 4230 REMARK Name = DCSD004151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.051 A ATOM 4 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.068 S ATOM 5 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.122 A ATOM 6 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.238 NA ATOM 7 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.115 A ATOM 8 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.158 A ATOM 9 F LIG 1 2.798 -0.377 -3.521 0.00 0.00 -0.203 F ATOM 10 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.031 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.215 -4.019 -6.011 0.00 0.00 +0.234 C BRANCH 11 12 ATOM 12 O LIG 1 0.076 -5.371 -5.662 0.00 0.00 -0.213 OA ATOM 13 H LIG 1 -0.042 -5.894 -6.470 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 2 ENDMDL MODEL 4231 REMARK Name = DCSD004152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.009 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.055 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.123 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.157 A ATOM 6 F LIG 1 -0.279 0.070 2.590 0.00 0.00 -0.203 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.031 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 1.724 -1.083 4.088 0.00 0.00 -0.125 N ATOM 9 H LIG 1 2.483 -1.464 4.612 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 0.960 -0.621 4.533 0.00 0.00 +0.000 HD ENDBRANCH 4 8 BRANCH 3 11 ATOM 11 S LIG 1 4.235 -2.430 2.873 0.00 0.00 -0.049 S ATOM 12 H LIG 1 4.941 -2.786 1.791 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 4232 REMARK Name = DCSD004153 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.118 1.603 0.819 0.00 0.00 +0.002 A ATOM 2 C LIG 1 1.789 0.264 0.890 0.00 0.00 +0.014 A ATOM 3 C LIG 1 0.544 -0.399 0.562 0.00 0.00 +0.111 C ATOM 4 N LIG 1 -0.573 0.199 0.328 0.00 0.00 -0.174 NA ATOM 5 N LIG 1 -1.653 -0.629 0.165 0.00 0.00 -0.134 N ATOM 6 C LIG 1 -1.612 -2.023 0.613 0.00 0.00 +0.266 C ATOM 7 O LIG 1 -0.389 -2.386 1.256 0.00 0.00 -0.321 OA ATOM 8 C LIG 1 -2.860 -0.082 -0.310 0.00 0.00 +0.341 C ATOM 9 O LIG 1 -3.721 -0.767 -0.874 0.00 0.00 -0.250 OA ATOM 10 N LIG 1 -2.998 1.322 -0.152 0.00 0.00 -0.157 N ATOM 11 C LIG 1 -2.430 2.013 0.943 0.00 0.00 +0.416 C ATOM 12 O LIG 1 -2.040 3.178 0.928 0.00 0.00 -0.225 OA ATOM 13 C LIG 1 0.738 -1.888 0.573 0.00 0.00 +0.223 C ATOM 14 C LIG 1 2.042 -2.081 1.380 0.00 0.00 +0.070 C ATOM 15 C LIG 1 2.665 -0.714 1.354 0.00 0.00 -0.017 A ATOM 16 C LIG 1 3.937 -0.355 1.767 0.00 0.00 +0.007 A ATOM 17 C LIG 1 4.305 0.993 1.696 0.00 0.00 +0.057 A ATOM 18 CL LIG 1 5.882 1.471 2.198 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 3.403 1.964 1.227 0.00 0.00 +0.011 A ENDROOT BRANCH 10 20 ATOM 20 C LIG 1 -3.660 2.055 -1.211 0.00 0.00 +0.066 A ATOM 21 C LIG 1 -4.375 3.216 -0.914 0.00 0.00 +0.019 A ATOM 22 C LIG 1 -5.013 3.922 -1.934 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -4.935 3.468 -3.250 0.00 0.00 +0.147 A ATOM 24 C LIG 1 -4.221 2.308 -3.547 0.00 0.00 +0.038 A ATOM 25 C LIG 1 -3.583 1.601 -2.527 0.00 0.00 +0.019 A BRANCH 23 26 ATOM 26 O LIG 1 -5.558 4.157 -4.245 0.00 0.00 -0.405 OA BRANCH 26 27 ATOM 27 C LIG 1 -4.763 4.671 -5.308 0.00 0.00 +0.575 C ATOM 28 F LIG 1 -4.702 3.798 -6.336 0.00 0.00 -0.133 F ATOM 29 F LIG 1 -5.329 5.812 -5.764 0.00 0.00 -0.133 F ATOM 30 F LIG 1 -3.516 4.967 -4.883 0.00 0.00 -0.133 F ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 10 20 BRANCH 11 31 ATOM 31 O LIG 1 -2.411 1.236 2.077 0.00 0.00 -0.430 OA ATOM 32 C LIG 1 -1.907 1.862 3.262 0.00 0.00 +0.257 C ENDBRANCH 11 31 BRANCH 13 33 ATOM 33 C LIG 1 0.897 -2.507 -0.789 0.00 0.00 +0.348 C ATOM 34 O LIG 1 0.550 -3.646 -1.070 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 1.478 -1.607 -1.633 0.00 0.00 -0.443 OA ATOM 36 C LIG 1 1.690 -2.067 -2.972 0.00 0.00 +0.256 C ENDBRANCH 33 35 ENDBRANCH 13 33 TORSDOF 6 ENDMDL MODEL 4233 REMARK Name = DCSD004154 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.512 -2.610 -1.610 0.00 0.00 +0.016 A ATOM 2 C LIG 1 0.943 -1.352 -1.399 0.00 0.00 +0.058 A ATOM 3 CL LIG 1 0.863 -0.227 -2.703 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 0.436 -0.987 -0.135 0.00 0.00 +0.008 A ATOM 5 C LIG 1 0.487 -1.873 0.947 0.00 0.00 -0.006 A ATOM 6 C LIG 1 -0.049 -1.476 2.276 0.00 0.00 +0.032 C ATOM 7 C LIG 1 1.051 -3.112 0.722 0.00 0.00 +0.073 A ATOM 8 N LIG 1 1.213 -4.154 1.638 0.00 0.00 -0.173 N ATOM 9 H LIG 1 0.922 -4.117 2.608 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 1.823 -5.244 1.044 0.00 0.00 +0.308 C ATOM 11 O LIG 1 2.138 -6.329 1.481 0.00 0.00 -0.265 OA ATOM 12 C LIG 1 2.064 -4.824 -0.403 0.00 0.00 +0.252 C ATOM 13 O LIG 1 2.583 -5.521 -1.240 0.00 0.00 -0.282 OA ATOM 14 C LIG 1 1.549 -3.463 -0.529 0.00 0.00 +0.059 A ENDROOT TORSDOF 0 ENDMDL MODEL 4234 REMARK Name = DCSD004155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.575 1.596 -2.171 0.00 0.00 +0.265 C ATOM 2 O LIG 1 -4.650 0.429 -1.793 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -3.949 2.617 -1.500 0.00 0.00 -0.192 N ATOM 4 H LIG 1 -3.861 3.541 -1.884 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -6.310 2.693 -5.921 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -6.160 3.649 -4.916 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -5.594 3.291 -3.692 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -5.178 1.977 -3.474 0.00 0.00 +0.055 A ATOM 9 C LIG 1 -5.328 1.022 -4.479 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -5.894 1.380 -5.703 0.00 0.00 +0.000 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 -3.282 2.394 -0.209 0.00 0.00 +0.202 C BRANCH 11 12 ATOM 12 C LIG 1 -1.841 2.020 -0.443 0.00 0.00 +0.264 C ATOM 13 O LIG 1 -1.339 1.926 -1.560 0.00 0.00 -0.271 OA ATOM 14 N LIG 1 -1.175 1.799 0.754 0.00 0.00 -0.202 N ATOM 15 H LIG 1 -1.693 1.907 1.621 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 0.219 1.423 0.828 0.00 0.00 +0.139 C ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 4235 REMARK Name = DCSD004156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.265 C ATOM 2 O LIG 1 3.912 -2.652 -1.256 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 5.267 -2.277 0.588 0.00 0.00 -0.192 N ATOM 4 H LIG 1 5.337 -1.860 1.510 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.055 A ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 8 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 9 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 10 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A BRANCH 9 11 ATOM 11 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 -1.313 0.666 1.814 0.00 0.00 +0.253 C ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 6.480 -2.818 0.017 0.00 0.00 +0.203 C BRANCH 13 14 ATOM 14 C LIG 1 7.242 -1.723 -0.692 0.00 0.00 +0.283 C ATOM 15 O LIG 1 6.838 -0.568 -0.804 0.00 0.00 -0.270 OA ATOM 16 N LIG 1 8.420 -2.178 -1.245 0.00 0.00 -0.086 N ATOM 17 H LIG 1 9.051 -1.570 -1.757 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 8.696 -3.150 -1.156 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 4236 REMARK Name = DCSD004157 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.444 -0.724 4.414 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -0.706 0.164 4.835 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 -3.715 -3.047 6.341 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -3.229 -2.407 7.459 0.00 0.00 +0.035 A ATOM 5 S LIG 1 -2.091 -1.191 7.060 0.00 0.00 -0.084 S ATOM 6 C LIG 1 -2.247 -1.518 5.387 0.00 0.00 +0.065 A ATOM 7 C LIG 1 -3.146 -2.533 5.140 0.00 0.00 +0.010 A ENDBRANCH 1 6 BRANCH 1 8 ATOM 8 C LIG 1 -1.592 -1.024 2.934 0.00 0.00 +0.134 C BRANCH 8 9 ATOM 9 C LIG 1 -0.740 -0.192 1.995 0.00 0.00 +0.159 C ATOM 10 O LIG 1 0.372 0.235 2.300 0.00 0.00 -0.296 OA ATOM 11 C LIG 1 -1.309 0.050 0.621 0.00 0.00 +0.073 C ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 3 ENDMDL MODEL 4237 REMARK Name = DCSD004158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.327 -1.907 0.369 0.00 0.00 -0.196 N ATOM 2 H LIG 1 5.428 -1.245 1.131 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.265 C ATOM 4 O LIG 1 3.856 -2.972 -1.073 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.056 A ATOM 6 C LIG 1 3.048 -1.271 1.950 0.00 0.00 +0.011 A ATOM 7 C LIG 1 1.969 -0.698 2.623 0.00 0.00 +0.075 A ATOM 8 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 9 C LIG 1 0.637 -0.844 0.613 0.00 0.00 +0.075 A ATOM 10 C LIG 1 1.715 -1.417 -0.060 0.00 0.00 +0.011 A BRANCH 8 11 ATOM 11 N LIG 1 -0.334 0.099 2.640 0.00 0.00 +0.081 N ATOM 12 O LIG 1 -0.199 0.415 3.847 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 -1.410 0.282 2.021 0.00 0.00 -0.576 OA ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 14 ATOM 14 C LIG 1 6.543 -2.401 -0.237 0.00 0.00 +0.148 C BRANCH 14 18 ATOM 15 C LIG 1 7.901 0.414 -2.374 0.00 0.00 +0.007 A ATOM 16 C LIG 1 7.841 -0.493 -3.409 0.00 0.00 +0.035 A ATOM 17 S LIG 1 7.248 -2.016 -2.896 0.00 0.00 -0.089 S ATOM 18 C LIG 1 7.069 -1.464 -1.285 0.00 0.00 +0.029 A ATOM 19 C LIG 1 7.454 -0.148 -1.144 0.00 0.00 +0.004 A ENDBRANCH 14 18 ENDBRANCH 1 14 TORSDOF 4 ENDMDL MODEL 4238 REMARK Name = DCSD004159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.327 -1.908 0.369 0.00 0.00 -0.196 N ATOM 2 H LIG 1 5.428 -1.246 1.131 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.265 C ATOM 4 O LIG 1 3.856 -2.973 -1.073 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.055 A ATOM 6 C LIG 1 3.048 -1.271 1.950 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.970 -0.698 2.623 0.00 0.00 +0.018 A ATOM 8 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 9 C LIG 1 0.637 -0.844 0.613 0.00 0.00 +0.018 A ATOM 10 C LIG 1 1.715 -1.417 -0.060 0.00 0.00 +0.006 A BRANCH 8 11 ATOM 11 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.128 N ATOM 12 H LIG 1 -0.208 0.392 3.584 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -1.170 0.287 2.134 0.00 0.00 +0.000 HD ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 14 ATOM 14 C LIG 1 6.542 -2.402 -0.237 0.00 0.00 +0.148 C BRANCH 14 18 ATOM 15 C LIG 1 7.901 0.412 -2.374 0.00 0.00 +0.007 A ATOM 16 C LIG 1 7.842 -0.495 -3.409 0.00 0.00 +0.035 A ATOM 17 S LIG 1 7.248 -2.017 -2.896 0.00 0.00 -0.089 S ATOM 18 C LIG 1 7.070 -1.465 -1.285 0.00 0.00 +0.029 A ATOM 19 C LIG 1 7.454 -0.150 -1.143 0.00 0.00 +0.004 A ENDBRANCH 14 18 ENDBRANCH 1 14 TORSDOF 4 ENDMDL MODEL 4239 REMARK Name = DCSD004160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.284 -0.179 5.039 0.00 0.00 +0.243 A ATOM 2 N LIG 1 0.783 -0.695 6.178 0.00 0.00 -0.173 NA ATOM 3 C LIG 1 0.340 0.215 7.070 0.00 0.00 +0.283 A ATOM 4 C LIG 1 0.384 1.579 6.859 0.00 0.00 +0.077 A ATOM 5 C LIG 1 0.920 1.980 5.653 0.00 0.00 +0.067 A ATOM 6 C LIG 1 1.009 3.435 5.336 0.00 0.00 +0.052 C ATOM 7 N LIG 1 1.381 1.125 4.716 0.00 0.00 -0.216 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.757 -1.100 4.085 0.00 0.00 -0.178 N ATOM 9 H LIG 1 1.664 -2.070 4.372 0.00 0.00 +0.000 HD BRANCH 8 13 ATOM 10 C LIG 1 3.480 -0.627 0.284 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.562 0.311 0.756 0.00 0.00 +0.001 A ATOM 12 C LIG 1 1.990 0.154 2.018 0.00 0.00 +0.017 A ATOM 13 C LIG 1 2.335 -0.942 2.809 0.00 0.00 +0.074 A ATOM 14 C LIG 1 3.253 -1.880 2.337 0.00 0.00 +0.017 A ATOM 15 C LIG 1 3.826 -1.723 1.075 0.00 0.00 +0.001 A ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 3 16 ATOM 16 O LIG 1 -0.179 -0.263 8.243 0.00 0.00 -0.265 OA ATOM 17 H LIG 1 -0.464 0.475 8.801 0.00 0.00 +0.000 HD ENDBRANCH 3 16 TORSDOF 3 ENDMDL MODEL 4240 REMARK Name = DCSD004161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.284 -0.179 5.039 0.00 0.00 +0.243 A ATOM 2 N LIG 1 0.782 -0.695 6.177 0.00 0.00 -0.174 NA ATOM 3 C LIG 1 0.339 0.215 7.069 0.00 0.00 +0.279 A ATOM 4 C LIG 1 0.383 1.579 6.859 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.118 2.548 7.870 0.00 0.00 +0.037 C ATOM 6 C LIG 1 0.920 1.980 5.653 0.00 0.00 +0.063 A ATOM 7 C LIG 1 1.019 3.431 5.314 0.00 0.00 +0.052 C ATOM 8 N LIG 1 1.382 1.125 4.716 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 9 ATOM 9 N LIG 1 1.757 -1.100 4.085 0.00 0.00 -0.178 N ATOM 10 H LIG 1 1.664 -2.070 4.372 0.00 0.00 +0.000 HD BRANCH 9 14 ATOM 11 C LIG 1 3.481 -0.627 0.285 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.563 0.312 0.756 0.00 0.00 +0.001 A ATOM 13 C LIG 1 1.990 0.154 2.018 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.336 -0.942 2.809 0.00 0.00 +0.074 A ATOM 15 C LIG 1 3.254 -1.880 2.338 0.00 0.00 +0.017 A ATOM 16 C LIG 1 3.826 -1.723 1.075 0.00 0.00 +0.001 A ENDBRANCH 9 14 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 O LIG 1 -0.178 -0.279 8.238 0.00 0.00 -0.265 OA ATOM 18 H LIG 1 -0.138 -1.245 8.231 0.00 0.00 +0.000 HD ENDBRANCH 3 17 TORSDOF 3 ENDMDL MODEL 4241 REMARK Name = DCSD004162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.089 A ATOM 2 N LIG 1 0.769 -1.853 4.653 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 0.730 -1.871 5.998 0.00 0.00 +0.243 A ATOM 4 N LIG 1 1.560 -1.227 6.841 0.00 0.00 -0.173 NA ATOM 5 C LIG 1 2.522 -0.494 6.243 0.00 0.00 +0.283 A ATOM 6 C LIG 1 2.669 -0.392 4.875 0.00 0.00 +0.082 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.887 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.750 -0.585 0.557 0.00 0.00 +0.000 A ATOM 9 C LIG 1 0.706 -0.606 1.951 0.00 0.00 +0.002 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 11 C LIG 1 2.937 -1.530 2.006 0.00 0.00 +0.002 A ATOM 12 C LIG 1 2.981 -1.509 0.613 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 3 13 ATOM 13 N LIG 1 -0.290 -2.649 6.589 0.00 0.00 -0.178 N ATOM 14 H LIG 1 -0.276 -2.631 7.604 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 -1.317 -3.443 6.047 0.00 0.00 +0.074 A ATOM 16 C LIG 1 -1.871 -3.116 4.809 0.00 0.00 +0.017 A ATOM 17 C LIG 1 -2.890 -3.902 4.271 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -3.354 -5.016 4.971 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -2.801 -5.343 6.209 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -1.782 -4.556 6.747 0.00 0.00 +0.017 A ENDBRANCH 13 15 ENDBRANCH 3 13 BRANCH 5 21 ATOM 21 O LIG 1 3.390 0.180 7.060 0.00 0.00 -0.265 OA ATOM 22 H LIG 1 4.032 0.668 6.525 0.00 0.00 +0.000 HD ENDBRANCH 5 21 TORSDOF 4 ENDMDL MODEL 4242 REMARK Name = DCSD004163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.443 2.817 -2.182 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -4.025 2.042 -1.100 0.00 0.00 +0.041 A ATOM 3 C LIG 1 -4.775 0.934 -0.705 0.00 0.00 +0.040 A ATOM 4 C LIG 1 -5.942 0.601 -1.392 0.00 0.00 +0.139 A ATOM 5 C LIG 1 -6.360 1.376 -2.474 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -5.611 2.484 -2.869 0.00 0.00 +0.041 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -3.710 3.897 -2.568 0.00 0.00 -0.451 OA BRANCH 7 12 ATOM 8 C LIG 1 -5.764 7.432 -3.413 0.00 0.00 +0.071 A ATOM 9 C LIG 1 -4.992 6.821 -4.402 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.306 5.640 -4.120 0.00 0.00 +0.175 A ATOM 11 F LIG 1 -3.566 5.057 -5.074 0.00 0.00 -0.201 F ATOM 12 C LIG 1 -4.391 5.069 -2.850 0.00 0.00 +0.173 A ATOM 13 C LIG 1 -5.163 5.680 -1.861 0.00 0.00 +0.041 A ATOM 14 C LIG 1 -5.849 6.862 -2.143 0.00 0.00 +0.014 A BRANCH 8 15 ATOM 15 C LIG 1 -6.468 8.641 -3.702 0.00 0.00 +0.101 C ATOM 16 N LIG 1 -7.040 9.623 -3.937 0.00 0.00 -0.191 NA ENDBRANCH 8 15 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 4 17 ATOM 17 O LIG 1 -6.680 -0.488 -1.003 0.00 0.00 -0.468 OA BRANCH 17 18 ATOM 18 C LIG 1 -7.190 -0.479 0.321 0.00 0.00 +0.263 C ATOM 19 C LIG 1 -8.704 -0.570 0.244 0.00 0.00 +0.060 C BRANCH 18 20 ATOM 20 C LIG 1 -6.603 -1.655 1.075 0.00 0.00 +0.358 C ATOM 21 O LIG 1 -5.849 -2.486 0.586 0.00 0.00 -0.246 OA BRANCH 20 22 ATOM 22 O LIG 1 -7.017 -1.629 2.381 0.00 0.00 -0.446 OA BRANCH 22 23 ATOM 23 C LIG 1 -6.514 -2.667 3.212 0.00 0.00 +0.208 C BRANCH 23 24 ATOM 24 C LIG 1 -7.072 -2.485 4.617 0.00 0.00 +0.047 C BRANCH 24 25 ATOM 25 C LIG 1 -6.559 -3.560 5.570 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -7.084 -3.350 6.981 0.00 0.00 +0.000 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 10 ENDMDL MODEL 4243 REMARK Name = DCSD004164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.370 -2.814 -0.993 0.00 0.00 -0.183 N ATOM 2 C LIG 1 0.999 -1.516 -1.211 0.00 0.00 +0.212 C ATOM 3 C LIG 1 0.757 -0.782 0.117 0.00 0.00 +0.247 C ATOM 4 N LIG 1 0.260 -1.832 0.983 0.00 0.00 -0.057 N ATOM 5 H LIG 1 0.076 -1.675 1.966 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -0.000 -3.019 0.328 0.00 0.00 +0.480 C ATOM 7 N LIG 1 -0.487 -4.087 0.874 0.00 0.00 +0.260 NA ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 -0.643 -5.109 0.007 0.00 0.00 +0.275 N ATOM 9 O LIG 1 -1.730 -5.236 -0.579 0.00 0.00 +0.087 OA ATOM 10 O LIG 1 0.298 -5.903 -0.148 0.00 0.00 -0.539 OA ENDBRANCH 7 8 BRANCH 1 11 ATOM 11 C LIG 1 0.373 -3.806 -2.042 0.00 0.00 +0.196 C BRANCH 11 13 ATOM 12 C LIG 1 2.154 -3.552 -3.802 0.00 0.00 +0.003 A ATOM 13 C LIG 1 0.878 -3.249 -3.341 0.00 0.00 +0.034 A ATOM 14 C LIG 1 0.088 -2.417 -4.118 0.00 0.00 +0.099 A ATOM 15 N LIG 1 0.482 -1.883 -5.296 0.00 0.00 -0.233 NA ATOM 16 C LIG 1 1.728 -2.200 -5.712 0.00 0.00 +0.138 A ATOM 17 CL LIG 1 2.187 -1.502 -7.210 0.00 0.00 -0.061 Cl ATOM 18 C LIG 1 2.595 -3.022 -5.010 0.00 0.00 +0.031 A ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 4244 REMARK Name = DCSD004165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.477 -0.654 0.450 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.847 0.507 0.003 0.00 0.00 +0.006 A ATOM 3 C LIG 1 0.480 0.450 -0.202 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.404 1.504 -0.674 0.00 0.00 +0.342 C ATOM 5 O LIG 1 -1.659 0.956 -0.728 0.00 0.00 -0.433 OA ATOM 6 C LIG 1 -1.678 -0.425 -0.299 0.00 0.00 +0.247 C ATOM 7 BR LIG 1 -2.296 -1.553 -1.744 0.00 0.00 -0.029 Br ATOM 8 O LIG 1 -0.091 2.642 -0.965 0.00 0.00 -0.245 OA ATOM 9 C LIG 1 -0.264 -0.692 0.022 0.00 0.00 +0.035 A ATOM 10 C LIG 1 0.356 -1.852 0.455 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.737 -1.827 0.673 0.00 0.00 -0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 4245 REMARK Name = DCSD004166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.388 0.132 2.674 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.021 A ATOM 3 C LIG 1 1.059 -0.097 0.648 0.00 0.00 -0.001 A ATOM 4 C LIG 1 2.135 -0.675 -0.025 0.00 0.00 +0.006 A ATOM 5 C LIG 1 2.916 -1.642 0.610 0.00 0.00 +0.080 A ATOM 6 C LIG 1 2.621 -2.029 1.917 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.545 -1.450 2.589 0.00 0.00 -0.001 A BRANCH 5 8 ATOM 8 C LIG 1 4.052 -2.252 -0.099 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.757 -3.142 0.509 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 4.304 -1.877 -1.306 0.00 0.00 -0.241 OA ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 O LIG 1 -1.465 -0.796 2.724 0.00 0.00 -0.470 OA BRANCH 11 14 ATOM 12 C LIG 1 -3.908 0.655 5.024 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -3.023 0.510 3.955 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.326 -0.686 3.784 0.00 0.00 +0.145 A ATOM 15 C LIG 1 -2.514 -1.737 4.681 0.00 0.00 +0.069 A ATOM 16 BR LIG 1 -1.584 -3.377 4.480 0.00 0.00 -0.046 Br ATOM 17 C LIG 1 -3.398 -1.592 5.750 0.00 0.00 +0.010 A ATOM 18 C LIG 1 -4.095 -0.396 5.922 0.00 0.00 +0.001 A ENDBRANCH 11 14 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 4246 REMARK Name = DCSD004167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.080 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.045 -2.228 -0.094 0.00 0.00 +0.173 C ATOM 8 O LIG 1 5.195 -2.304 0.347 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 3.787 -2.802 -1.457 0.00 0.00 +0.077 C ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.375 0.120 2.665 0.00 0.00 +0.388 C ATOM 11 O LIG 1 -1.318 0.662 1.975 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 -0.391 0.088 3.952 0.00 0.00 -0.241 OA ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 4247 REMARK Name = DCSD004168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.013 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.149 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.296 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.075 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.990 -2.287 2.736 0.00 0.00 +0.394 C ATOM 8 O LIG 1 3.910 -3.540 3.011 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 4.999 -1.563 3.072 0.00 0.00 -0.240 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 N LIG 1 1.732 -1.087 4.097 0.00 0.00 +0.081 N ATOM 11 O LIG 1 2.234 -0.130 4.732 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 1.174 -2.052 4.670 0.00 0.00 -0.576 OA ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 4248 REMARK Name = DCSD004169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.076 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.341 C ATOM 8 O LIG 1 4.168 -2.255 -1.326 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 4.958 -2.758 0.777 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 6.116 -3.376 0.204 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 11 ATOM 11 C LIG 1 -0.360 0.115 2.657 0.00 0.00 +0.341 C ATOM 12 O LIG 1 -1.320 0.665 2.102 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 -0.227 -0.004 4.014 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 -1.275 0.549 4.818 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 5 11 TORSDOF 4 ENDMDL MODEL 4249 REMARK Name = DCSD004170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.044 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.142 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.074 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.142 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.044 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.086 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 -0.287 0.163 -0.200 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -0.224 0.168 -1.486 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -1.271 0.685 0.446 0.00 0.00 -0.240 OA ENDBRANCH 6 7 BRANCH 2 10 ATOM 10 O LIG 1 3.974 -2.191 -0.049 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 4.998 -2.781 0.750 0.00 0.00 +0.253 C ENDBRANCH 2 10 BRANCH 4 12 ATOM 12 O LIG 1 1.757 -1.100 4.036 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 2.849 -1.724 4.710 0.00 0.00 +0.253 C ENDBRANCH 4 12 TORSDOF 3 ENDMDL MODEL 4250 REMARK Name = DCSD004171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.072 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.013 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.107 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.146 A ATOM 6 F LIG 1 -0.278 0.069 2.592 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.074 -2.244 -0.113 0.00 0.00 +0.419 C ATOM 9 F LIG 1 4.211 -3.576 0.154 0.00 0.00 -0.166 F ATOM 10 F LIG 1 5.278 -1.681 0.202 0.00 0.00 -0.166 F ATOM 11 F LIG 1 3.982 -2.150 -1.472 0.00 0.00 -0.166 F ENDBRANCH 2 8 BRANCH 4 12 ATOM 12 C LIG 1 1.757 -1.103 4.147 0.00 0.00 +0.390 C ATOM 13 O LIG 1 0.750 -0.569 4.747 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 2.727 -1.659 4.786 0.00 0.00 -0.240 OA ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 4251 REMARK Name = DCSD004172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.082 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.296 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.150 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.296 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.082 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.092 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.019 -2.215 -0.078 0.00 0.00 +0.081 N ATOM 8 O LIG 1 4.940 -2.744 0.589 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 4.037 -2.184 -1.332 0.00 0.00 -0.576 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 1.757 -1.099 4.095 0.00 0.00 +0.081 N ATOM 11 O LIG 1 2.699 -1.639 4.724 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 0.778 -0.576 4.681 0.00 0.00 -0.576 OA ENDBRANCH 4 10 BRANCH 6 13 ATOM 13 C LIG 1 -0.286 0.166 -0.199 0.00 0.00 +0.388 C ATOM 14 O LIG 1 -0.221 0.173 -1.486 0.00 0.00 -0.240 OA ATOM 15 O LIG 1 -1.270 0.688 0.447 0.00 0.00 -0.240 OA ENDBRANCH 6 13 TORSDOF 3 ENDMDL MODEL 4252 REMARK Name = DCSD004173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.012 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.068 A ATOM 4 CL LIG 1 4.196 -2.405 2.831 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.074 A ATOM 6 CL LIG 1 1.728 -1.095 4.410 0.00 0.00 -0.081 Cl ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.091 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -0.398 0.133 2.623 0.00 0.00 +0.389 C ATOM 10 O LIG 1 -0.339 1.379 2.935 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 -1.427 -0.598 2.869 0.00 0.00 -0.240 OA ENDBRANCH 7 9 TORSDOF 1 ENDMDL MODEL 4253 REMARK Name = DCSD004174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.073 -2.245 -0.113 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.015 A ATOM 7 C LIG 1 -0.402 0.139 2.651 0.00 0.00 +0.031 C ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.774 -1.114 4.149 0.00 0.00 +0.387 C ATOM 10 O LIG 1 1.219 -2.117 4.734 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 2.308 -0.140 4.799 0.00 0.00 -0.241 OA ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 4254 REMARK Name = DCSD004175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.083 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.208 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.323 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.079 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 -0.344 0.105 2.625 0.00 0.00 +0.084 N ATOM 11 O LIG 1 -0.286 1.317 2.941 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 -1.345 -0.605 2.879 0.00 0.00 -0.576 OA ENDBRANCH 5 10 BRANCH 4 13 ATOM 13 O LIG 1 1.780 -1.112 4.039 0.00 0.00 -0.465 OA ATOM 14 C LIG 1 2.385 -0.015 4.721 0.00 0.00 +0.253 C ENDBRANCH 4 13 TORSDOF 3 ENDMDL MODEL 4255 REMARK Name = DCSD004176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.021 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.128 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.219 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.120 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.936 -2.256 2.718 0.00 0.00 -0.125 N ATOM 8 H LIG 1 3.879 -2.311 3.714 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.674 -2.700 2.211 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.384 0.127 2.648 0.00 0.00 +0.391 C ATOM 11 O LIG 1 -0.320 1.371 2.970 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 -1.411 -0.605 2.907 0.00 0.00 -0.240 OA ENDBRANCH 5 10 BRANCH 4 13 ATOM 13 O LIG 1 1.758 -1.097 4.040 0.00 0.00 -0.285 OA ATOM 14 H LIG 1 0.951 -0.661 4.354 0.00 0.00 +0.000 HD ENDBRANCH 4 13 TORSDOF 3 ENDMDL MODEL 4256 REMARK Name = DCSD004177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.090 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.064 A ATOM 7 CL LIG 1 -0.589 0.237 2.750 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.011 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.790 -1.121 4.151 0.00 0.00 +0.389 C ATOM 10 O LIG 1 1.241 -2.127 4.735 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 2.332 -0.150 4.798 0.00 0.00 -0.240 OA ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 4257 REMARK Name = DCSD004178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.754 -1.102 4.147 0.00 0.00 +0.388 C ATOM 8 O LIG 1 0.746 -0.566 4.744 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 2.723 -1.657 4.788 0.00 0.00 -0.241 OA ENDBRANCH 4 7 TORSDOF 1 ENDMDL MODEL 4258 REMARK Name = DCSD004179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.080 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.080 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.971 -2.279 2.762 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.956 -2.801 2.116 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 3.908 -2.285 4.048 0.00 0.00 -0.241 OA ENDBRANCH 3 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.375 0.120 2.665 0.00 0.00 +0.388 C ATOM 11 O LIG 1 -1.318 0.662 1.976 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 -0.391 0.088 3.953 0.00 0.00 -0.241 OA ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 4259 REMARK Name = DCSD005254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.060 C ATOM 2 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 3 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 4 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 5 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ATOM 6 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.126 C ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 0.017 0.922 2.100 0.00 0.00 +0.392 C ATOM 8 O LIG 1 -1.110 1.373 2.457 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 1.172 1.273 2.480 0.00 0.00 -0.240 OA ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 0.011 0.084 -0.403 0.00 0.00 +0.181 C ATOM 11 O LIG 1 0.937 -0.348 -1.091 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 -1.074 0.926 -1.026 0.00 0.00 +0.077 C ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 4260 REMARK Name = DCSD005255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.007 0.001 -0.413 0.00 0.00 +0.203 C ATOM 2 O LIG 1 -0.442 -0.825 -1.200 0.00 0.00 -0.286 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.099 -0.270 1.052 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -1.026 -0.517 1.731 0.00 0.00 +0.060 C ATOM 5 S LIG 1 -2.582 -0.531 0.953 0.00 0.00 -0.106 S ATOM 6 C LIG 1 -3.468 -1.247 2.373 0.00 0.00 +0.075 C ATOM 7 C LIG 1 -2.819 -0.720 3.642 0.00 0.00 +0.075 C ATOM 8 S LIG 1 -1.015 -0.844 3.439 0.00 0.00 -0.106 S BRANCH 3 9 ATOM 9 C LIG 1 1.403 -0.219 1.855 0.00 0.00 +0.392 C ATOM 10 O LIG 1 1.712 0.924 2.300 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 2.015 -1.319 1.976 0.00 0.00 -0.240 OA ENDBRANCH 3 9 ENDBRANCH 1 3 BRANCH 1 13 ATOM 12 C LIG 1 0.472 1.657 -2.159 0.00 0.00 +0.003 C ATOM 13 C LIG 1 0.516 1.329 -0.859 0.00 0.00 +0.042 C BRANCH 12 15 ATOM 14 C LIG 1 1.113 4.041 -1.882 0.00 0.00 +0.001 A ATOM 15 C LIG 1 0.956 2.933 -2.714 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.258 3.032 -4.072 0.00 0.00 +0.001 A ATOM 17 C LIG 1 1.716 4.240 -4.598 0.00 0.00 +0.011 A ATOM 18 C LIG 1 1.873 5.348 -3.766 0.00 0.00 +0.058 A ATOM 19 CL LIG 1 2.438 6.838 -4.415 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 1.572 5.249 -2.408 0.00 0.00 +0.011 A ENDBRANCH 12 15 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 4261 REMARK Name = DCSD005256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.007 0.001 -0.413 0.00 0.00 +0.203 C ATOM 2 O LIG 1 -0.442 -0.825 -1.200 0.00 0.00 -0.286 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.099 -0.270 1.052 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -1.026 -0.517 1.731 0.00 0.00 +0.060 C ATOM 5 S LIG 1 -2.582 -0.531 0.953 0.00 0.00 -0.106 S ATOM 6 C LIG 1 -3.468 -1.247 2.373 0.00 0.00 +0.075 C ATOM 7 C LIG 1 -2.819 -0.720 3.642 0.00 0.00 +0.075 C ATOM 8 S LIG 1 -1.015 -0.844 3.439 0.00 0.00 -0.106 S BRANCH 3 9 ATOM 9 C LIG 1 1.403 -0.219 1.855 0.00 0.00 +0.392 C ATOM 10 O LIG 1 1.712 0.924 2.300 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 2.015 -1.319 1.976 0.00 0.00 -0.240 OA ENDBRANCH 3 9 ENDBRANCH 1 3 BRANCH 1 13 ATOM 12 C LIG 1 0.472 1.657 -2.159 0.00 0.00 +0.003 C ATOM 13 C LIG 1 0.516 1.329 -0.859 0.00 0.00 +0.042 C BRANCH 12 15 ATOM 14 C LIG 1 1.113 4.041 -1.882 0.00 0.00 -0.000 A ATOM 15 C LIG 1 0.956 2.933 -2.714 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.259 3.032 -4.072 0.00 0.00 -0.000 A ATOM 17 C LIG 1 1.718 4.239 -4.598 0.00 0.00 -0.004 A ATOM 18 C LIG 1 1.875 5.348 -3.765 0.00 0.00 -0.022 A ATOM 19 C LIG 1 2.363 6.640 -4.327 0.00 0.00 +0.031 C ATOM 20 C LIG 1 1.572 5.248 -2.407 0.00 0.00 -0.004 A ENDBRANCH 12 15 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 4262 REMARK Name = DCSD005257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.007 0.001 -0.413 0.00 0.00 +0.203 C ATOM 2 O LIG 1 -0.339 -0.867 -1.208 0.00 0.00 -0.286 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -1.212 -0.477 1.642 0.00 0.00 +0.060 C ATOM 5 S LIG 1 -2.684 -0.571 0.721 0.00 0.00 -0.106 S ATOM 6 C LIG 1 -3.680 -1.266 2.076 0.00 0.00 +0.075 C ATOM 7 C LIG 1 -3.172 -0.673 3.380 0.00 0.00 +0.075 C ATOM 8 S LIG 1 -1.354 -0.742 3.355 0.00 0.00 -0.106 S BRANCH 3 9 ATOM 9 C LIG 1 1.185 -0.092 1.984 0.00 0.00 +0.392 C ATOM 10 O LIG 1 1.415 1.076 2.413 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 1.816 -1.165 2.204 0.00 0.00 -0.240 OA ENDBRANCH 3 9 ENDBRANCH 1 3 BRANCH 1 13 ATOM 12 C LIG 1 0.587 1.609 -2.169 0.00 0.00 +0.041 C ATOM 13 C LIG 1 0.516 1.329 -0.859 0.00 0.00 +0.045 C BRANCH 12 17 ATOM 14 C LIG 1 1.719 4.538 -4.075 0.00 0.00 +0.044 A ATOM 15 C LIG 1 1.884 4.907 -2.760 0.00 0.00 +0.180 A ATOM 16 O LIG 1 1.499 3.903 -1.930 0.00 0.00 -0.450 OA ATOM 17 C LIG 1 1.084 2.881 -2.724 0.00 0.00 +0.146 A ATOM 18 C LIG 1 1.200 3.222 -4.051 0.00 0.00 +0.041 A ENDBRANCH 12 17 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 4263 REMARK Name = DCSD005258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.007 0.001 -0.413 0.00 0.00 +0.203 C ATOM 2 O LIG 1 -0.442 -0.825 -1.200 0.00 0.00 -0.286 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.099 -0.270 1.052 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -1.026 -0.517 1.731 0.00 0.00 +0.060 C ATOM 5 S LIG 1 -2.582 -0.531 0.953 0.00 0.00 -0.106 S ATOM 6 C LIG 1 -3.468 -1.247 2.373 0.00 0.00 +0.075 C ATOM 7 C LIG 1 -2.819 -0.720 3.642 0.00 0.00 +0.075 C ATOM 8 S LIG 1 -1.015 -0.844 3.439 0.00 0.00 -0.106 S BRANCH 3 9 ATOM 9 C LIG 1 1.403 -0.219 1.855 0.00 0.00 +0.392 C ATOM 10 O LIG 1 1.712 0.924 2.300 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 2.015 -1.319 1.976 0.00 0.00 -0.240 OA ENDBRANCH 3 9 ENDBRANCH 1 3 BRANCH 1 13 ATOM 12 C LIG 1 0.472 1.657 -2.159 0.00 0.00 +0.003 C ATOM 13 C LIG 1 0.516 1.329 -0.859 0.00 0.00 +0.042 C BRANCH 12 15 ATOM 14 C LIG 1 1.113 4.041 -1.881 0.00 0.00 +0.003 A ATOM 15 C LIG 1 0.956 2.933 -2.714 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.259 3.032 -4.072 0.00 0.00 +0.003 A ATOM 17 C LIG 1 1.718 4.240 -4.598 0.00 0.00 +0.037 A ATOM 18 C LIG 1 1.874 5.348 -3.765 0.00 0.00 +0.139 A ATOM 19 C LIG 1 1.572 5.248 -2.407 0.00 0.00 +0.037 A BRANCH 18 20 ATOM 20 O LIG 1 2.322 6.527 -4.278 0.00 0.00 -0.471 OA ATOM 21 C LIG 1 2.459 7.619 -3.371 0.00 0.00 +0.253 C ENDBRANCH 18 20 ENDBRANCH 12 15 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 4264 REMARK Name = DCSD005259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.475 1.667 -2.163 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.516 1.329 -0.859 0.00 0.00 +0.042 C ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -1.496 5.612 -4.849 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -0.150 5.911 -4.634 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.676 5.025 -3.924 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.130 3.818 -3.424 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.956 2.933 -2.714 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.302 3.232 -2.499 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.839 4.418 -2.990 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.226 3.534 -3.650 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.033 5.309 -3.698 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -2.033 4.425 -4.358 0.00 0.00 +0.000 A ENDBRANCH 1 7 BRANCH 2 13 ATOM 13 C LIG 1 0.007 0.001 -0.413 0.00 0.00 +0.203 C ATOM 14 O LIG 1 -0.442 -0.825 -1.200 0.00 0.00 -0.286 OA BRANCH 13 15 ATOM 15 C LIG 1 0.099 -0.270 1.052 0.00 0.00 +0.130 C ATOM 16 C LIG 1 -1.027 -0.517 1.731 0.00 0.00 +0.060 C ATOM 17 S LIG 1 -2.582 -0.531 0.953 0.00 0.00 -0.106 S ATOM 18 C LIG 1 -3.469 -1.247 2.372 0.00 0.00 +0.075 C ATOM 19 C LIG 1 -2.820 -0.720 3.642 0.00 0.00 +0.075 C ATOM 20 S LIG 1 -1.015 -0.844 3.439 0.00 0.00 -0.106 S BRANCH 15 21 ATOM 21 C LIG 1 1.403 -0.218 1.855 0.00 0.00 +0.392 C ATOM 22 O LIG 1 1.712 0.925 2.300 0.00 0.00 -0.240 OA ATOM 23 O LIG 1 2.015 -1.318 1.976 0.00 0.00 -0.240 OA ENDBRANCH 15 21 ENDBRANCH 13 15 ENDBRANCH 2 13 TORSDOF 4 ENDMDL MODEL 4265 REMARK Name = DCSD005260 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.469 2.246 0.632 0.00 0.00 +0.203 C ATOM 2 O LIG 1 1.959 2.832 -0.317 0.00 0.00 -0.286 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.130 C ATOM 4 C LIG 1 1.805 -0.083 0.354 0.00 0.00 +0.060 C ATOM 5 S LIG 1 2.431 0.018 -1.266 0.00 0.00 -0.107 S ATOM 6 C LIG 1 1.007 -0.595 -2.208 0.00 0.00 +0.064 C ATOM 7 C LIG 1 0.522 -1.964 -1.739 0.00 0.00 +0.024 C ATOM 8 C LIG 1 -0.071 -1.944 -0.334 0.00 0.00 +0.064 C ATOM 9 S LIG 1 1.154 -1.580 0.954 0.00 0.00 -0.107 S BRANCH 3 10 ATOM 10 C LIG 1 1.370 0.808 2.597 0.00 0.00 +0.392 C ATOM 11 O LIG 1 0.153 1.119 2.748 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 2.200 0.384 3.450 0.00 0.00 -0.240 OA ENDBRANCH 3 10 ENDBRANCH 1 3 BRANCH 1 14 ATOM 13 C LIG 1 4.275 3.883 0.885 0.00 0.00 +0.003 C ATOM 14 C LIG 1 3.701 2.746 1.306 0.00 0.00 +0.042 C BRANCH 13 16 ATOM 15 C LIG 1 5.907 4.094 2.747 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.499 4.464 1.465 0.00 0.00 +0.000 A ATOM 17 C LIG 1 6.249 5.384 0.733 0.00 0.00 +0.001 A ATOM 18 C LIG 1 7.407 5.934 1.282 0.00 0.00 +0.011 A ATOM 19 C LIG 1 7.815 5.564 2.563 0.00 0.00 +0.058 A ATOM 20 CL LIG 1 9.243 6.243 3.241 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 7.065 4.644 3.296 0.00 0.00 +0.011 A ENDBRANCH 13 16 ENDBRANCH 1 14 TORSDOF 4 ENDMDL MODEL 4266 REMARK Name = DCSD005261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.469 2.246 0.632 0.00 0.00 +0.203 C ATOM 2 O LIG 1 1.959 2.832 -0.317 0.00 0.00 -0.286 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.130 C ATOM 4 C LIG 1 1.805 -0.083 0.354 0.00 0.00 +0.060 C ATOM 5 S LIG 1 2.431 0.018 -1.266 0.00 0.00 -0.107 S ATOM 6 C LIG 1 1.007 -0.595 -2.208 0.00 0.00 +0.064 C ATOM 7 C LIG 1 0.522 -1.964 -1.739 0.00 0.00 +0.024 C ATOM 8 C LIG 1 -0.071 -1.944 -0.334 0.00 0.00 +0.064 C ATOM 9 S LIG 1 1.154 -1.580 0.954 0.00 0.00 -0.107 S BRANCH 3 10 ATOM 10 C LIG 1 1.370 0.808 2.597 0.00 0.00 +0.392 C ATOM 11 O LIG 1 0.153 1.119 2.748 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 2.200 0.384 3.450 0.00 0.00 -0.240 OA ENDBRANCH 3 10 ENDBRANCH 1 3 BRANCH 1 14 ATOM 13 C LIG 1 4.275 3.883 0.885 0.00 0.00 +0.003 C ATOM 14 C LIG 1 3.701 2.746 1.306 0.00 0.00 +0.042 C BRANCH 13 16 ATOM 15 C LIG 1 5.906 4.093 2.747 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.499 4.464 1.465 0.00 0.00 +0.000 A ATOM 17 C LIG 1 6.249 5.385 0.734 0.00 0.00 +0.001 A ATOM 18 C LIG 1 7.406 5.935 1.284 0.00 0.00 +0.007 A ATOM 19 C LIG 1 7.814 5.565 2.565 0.00 0.00 +0.035 A ATOM 20 BR LIG 1 9.382 6.311 3.311 0.00 0.00 -0.049 Br ATOM 21 C LIG 1 7.064 4.644 3.297 0.00 0.00 +0.007 A ENDBRANCH 13 16 ENDBRANCH 1 14 TORSDOF 4 ENDMDL MODEL 4267 REMARK Name = DCSD005262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.060 C ATOM 2 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 3 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 4 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 6 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ATOM 7 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.126 C ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 2.236 0.412 2.567 0.00 0.00 +0.392 C ATOM 9 O LIG 1 1.462 0.791 3.494 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 3.232 -0.365 2.629 0.00 0.00 -0.240 OA ENDBRANCH 7 8 BRANCH 7 11 ATOM 11 C LIG 1 2.527 2.249 0.694 0.00 0.00 +0.181 C ATOM 12 O LIG 1 1.811 3.197 0.369 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 4.029 2.360 0.600 0.00 0.00 +0.077 C ENDBRANCH 7 11 TORSDOF 2 ENDMDL MODEL 4268 REMARK Name = DCSD005264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.074 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.053 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.108 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.108 S ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.672 3.349 0.914 0.00 0.00 -0.176 N ATOM 9 H LIG 1 0.834 3.194 1.471 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 2.463 2.248 0.617 0.00 0.00 +0.268 C ATOM 11 O LIG 1 3.534 2.229 0.019 0.00 0.00 -0.268 OA BRANCH 8 15 ATOM 12 C LIG 1 2.353 7.352 -0.182 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.246 6.357 -0.583 0.00 0.00 +0.001 A ATOM 14 C LIG 1 3.020 5.030 -0.219 0.00 0.00 +0.017 A ATOM 15 C LIG 1 1.901 4.697 0.545 0.00 0.00 +0.074 A ATOM 16 C LIG 1 1.009 5.691 0.945 0.00 0.00 +0.017 A ATOM 17 C LIG 1 1.235 7.019 0.582 0.00 0.00 +0.001 A ENDBRANCH 8 15 ENDBRANCH 1 10 BRANCH 1 18 ATOM 18 C LIG 1 2.353 0.523 2.539 0.00 0.00 +0.180 C ATOM 19 C LIG 1 1.449 1.051 3.648 0.00 0.00 +0.041 C BRANCH 18 20 ATOM 20 O LIG 1 3.690 0.963 2.768 0.00 0.00 -0.218 OA ATOM 21 H LIG 1 3.675 1.931 2.709 0.00 0.00 +0.000 HD ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 4 ENDMDL MODEL 4269 REMARK Name = DCSD005265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.672 3.349 0.914 0.00 0.00 -0.176 N ATOM 2 H LIG 1 0.834 3.194 1.471 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.463 2.248 0.617 0.00 0.00 +0.268 C ATOM 4 O LIG 1 3.534 2.229 0.019 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 1.009 5.691 0.945 0.00 0.00 +0.018 A ATOM 6 C LIG 1 1.901 4.697 0.545 0.00 0.00 +0.074 A ATOM 7 C LIG 1 3.020 5.030 -0.220 0.00 0.00 +0.018 A ATOM 8 C LIG 1 3.246 6.357 -0.584 0.00 0.00 +0.013 A ATOM 9 C LIG 1 2.353 7.352 -0.183 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 2.632 8.990 -0.632 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 1.235 7.019 0.581 0.00 0.00 +0.013 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.074 C ATOM 13 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.053 C ATOM 14 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.108 S ATOM 15 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 16 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 18 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.108 S BRANCH 12 19 ATOM 19 C LIG 1 2.353 0.523 2.539 0.00 0.00 +0.180 C ATOM 20 C LIG 1 1.449 1.051 3.648 0.00 0.00 +0.041 C BRANCH 19 21 ATOM 21 O LIG 1 3.690 0.963 2.768 0.00 0.00 -0.218 OA ATOM 22 H LIG 1 3.675 1.931 2.709 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 12 19 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 4270 REMARK Name = DCSD005266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.315 0.647 1.146 0.00 0.00 -0.176 N ATOM 2 H LIG 1 -2.211 -0.331 1.409 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.247 1.222 0.472 0.00 0.00 +0.268 C ATOM 4 O LIG 1 -1.123 2.371 0.065 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -4.512 0.543 2.187 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -3.534 1.268 1.507 0.00 0.00 +0.074 A ATOM 7 C LIG 1 -3.757 2.607 1.183 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -4.959 3.219 1.539 0.00 0.00 +0.038 A ATOM 9 C LIG 1 -5.937 2.493 2.219 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -5.713 1.155 2.543 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 -7.109 3.091 2.566 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 -8.066 2.291 3.260 0.00 0.00 +0.253 C ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 -0.128 0.235 0.274 0.00 0.00 +0.074 C ATOM 14 C LIG 1 -0.114 -0.526 -0.848 0.00 0.00 +0.053 C BRANCH 13 15 ATOM 15 C LIG 1 0.896 0.222 1.396 0.00 0.00 +0.180 C ATOM 16 C LIG 1 2.003 1.248 1.179 0.00 0.00 +0.041 C BRANCH 15 17 ATOM 17 O LIG 1 0.245 0.489 2.639 0.00 0.00 -0.218 OA ATOM 18 H LIG 1 0.936 0.470 3.318 0.00 0.00 +0.000 HD ENDBRANCH 15 17 ENDBRANCH 13 15 BRANCH 14 19 ATOM 19 S LIG 1 -1.385 -0.414 -2.054 0.00 0.00 -0.107 S ATOM 20 C LIG 1 -0.681 0.877 -3.108 0.00 0.00 +0.075 C ENDBRANCH 14 19 BRANCH 14 21 ATOM 21 S LIG 1 1.146 -1.708 -1.179 0.00 0.00 -0.107 S ATOM 22 C LIG 1 0.406 -3.163 -0.398 0.00 0.00 +0.075 C ENDBRANCH 14 21 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 4271 REMARK Name = DCSD005267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.672 3.349 0.914 0.00 0.00 -0.176 N ATOM 2 H LIG 1 0.834 3.194 1.471 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.463 2.248 0.617 0.00 0.00 +0.268 C ATOM 4 O LIG 1 3.534 2.229 0.019 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 3.269 6.331 -0.593 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.388 7.340 -0.203 0.00 0.00 -0.022 A ATOM 7 C LIG 1 2.648 8.753 -0.604 0.00 0.00 +0.031 C ATOM 8 C LIG 1 1.264 7.027 0.562 0.00 0.00 -0.007 A ATOM 9 C LIG 1 1.021 5.706 0.935 0.00 0.00 -0.007 A ATOM 10 C LIG 1 -0.193 5.399 1.752 0.00 0.00 +0.032 C ATOM 11 C LIG 1 1.901 4.697 0.545 0.00 0.00 +0.070 A ATOM 12 C LIG 1 3.026 5.010 -0.219 0.00 0.00 +0.016 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.074 C ATOM 14 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.053 C ATOM 15 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.108 S ATOM 16 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 17 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 18 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 19 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.108 S BRANCH 13 20 ATOM 20 C LIG 1 2.353 0.523 2.539 0.00 0.00 +0.180 C ATOM 21 C LIG 1 1.449 1.051 3.648 0.00 0.00 +0.041 C BRANCH 20 22 ATOM 22 O LIG 1 3.690 0.963 2.768 0.00 0.00 -0.218 OA ATOM 23 H LIG 1 3.675 1.931 2.709 0.00 0.00 +0.000 HD ENDBRANCH 20 22 ENDBRANCH 13 20 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 4272 REMARK Name = DCSD005268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.672 3.349 0.914 0.00 0.00 -0.176 N ATOM 2 H LIG 1 0.834 3.194 1.471 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.463 2.248 0.617 0.00 0.00 +0.268 C ATOM 4 O LIG 1 3.534 2.229 0.019 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 1.236 7.019 0.581 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.355 7.352 -0.182 0.00 0.00 -0.022 A ATOM 7 C LIG 1 2.597 8.771 -0.571 0.00 0.00 +0.031 C ATOM 8 C LIG 1 3.247 6.357 -0.583 0.00 0.00 -0.003 A ATOM 9 C LIG 1 3.020 5.029 -0.219 0.00 0.00 +0.016 A ATOM 10 C LIG 1 1.901 4.697 0.545 0.00 0.00 +0.074 A ATOM 11 C LIG 1 1.009 5.692 0.945 0.00 0.00 +0.016 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.074 C ATOM 13 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.053 C ATOM 14 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.108 S ATOM 15 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 16 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 18 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.108 S BRANCH 12 19 ATOM 19 C LIG 1 2.353 0.523 2.539 0.00 0.00 +0.180 C ATOM 20 C LIG 1 1.449 1.051 3.648 0.00 0.00 +0.041 C BRANCH 19 21 ATOM 21 O LIG 1 3.690 0.963 2.768 0.00 0.00 -0.218 OA ATOM 22 H LIG 1 3.675 1.931 2.709 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 12 19 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 4273 REMARK Name = DCSD005269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.672 3.349 0.914 0.00 0.00 -0.176 N ATOM 2 H LIG 1 0.834 3.194 1.471 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.463 2.248 0.617 0.00 0.00 +0.268 C ATOM 4 O LIG 1 3.534 2.229 0.019 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 2.388 7.340 -0.203 0.00 0.00 -0.000 A ATOM 6 C LIG 1 1.264 7.027 0.561 0.00 0.00 -0.003 A ATOM 7 C LIG 1 1.021 5.706 0.935 0.00 0.00 -0.006 A ATOM 8 C LIG 1 -0.192 5.400 1.754 0.00 0.00 +0.032 C ATOM 9 C LIG 1 1.901 4.697 0.545 0.00 0.00 +0.070 A ATOM 10 C LIG 1 3.026 5.010 -0.219 0.00 0.00 +0.016 A ATOM 11 C LIG 1 3.269 6.331 -0.593 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.074 C ATOM 13 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.053 C ATOM 14 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.108 S ATOM 15 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 16 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 18 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.108 S BRANCH 12 19 ATOM 19 C LIG 1 2.353 0.523 2.539 0.00 0.00 +0.180 C ATOM 20 C LIG 1 1.449 1.051 3.648 0.00 0.00 +0.041 C BRANCH 19 21 ATOM 21 O LIG 1 3.690 0.963 2.768 0.00 0.00 -0.218 OA ATOM 22 H LIG 1 3.675 1.931 2.709 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 12 19 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 4274 REMARK Name = DCSD005270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.471 3.137 0.227 0.00 0.00 -0.176 N ATOM 2 H LIG 1 0.502 2.856 0.365 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.463 2.248 0.617 0.00 0.00 +0.268 C ATOM 4 O LIG 1 3.677 2.418 0.595 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.074 C ATOM 6 C LIG 1 1.675 -0.036 0.322 0.00 0.00 +0.053 C ATOM 7 S LIG 1 2.129 0.122 -1.349 0.00 0.00 -0.108 S ATOM 8 C LIG 1 0.588 -0.391 -2.159 0.00 0.00 +0.064 C ATOM 9 C LIG 1 0.100 -1.762 -1.704 0.00 0.00 +0.024 C ATOM 10 C LIG 1 -0.340 -1.792 -0.243 0.00 0.00 +0.064 C ATOM 11 S LIG 1 1.030 -1.536 0.919 0.00 0.00 -0.108 S BRANCH 5 12 ATOM 12 C LIG 1 1.677 0.870 2.658 0.00 0.00 +0.180 C ATOM 13 C LIG 1 0.272 1.307 3.059 0.00 0.00 +0.041 C BRANCH 12 14 ATOM 14 O LIG 1 2.636 1.673 3.341 0.00 0.00 -0.218 OA ATOM 15 H LIG 1 2.505 2.583 3.033 0.00 0.00 +0.000 HD ENDBRANCH 12 14 ENDBRANCH 5 12 ENDBRANCH 3 5 BRANCH 1 17 ATOM 16 C LIG 1 0.530 5.201 -0.656 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.644 4.425 -0.336 0.00 0.00 +0.074 A ATOM 18 C LIG 1 2.928 4.916 -0.571 0.00 0.00 +0.020 A ATOM 19 C LIG 1 3.098 6.185 -1.125 0.00 0.00 +0.038 A ATOM 20 C LIG 1 1.985 6.962 -1.445 0.00 0.00 +0.139 A ATOM 21 C LIG 1 0.701 6.470 -1.211 0.00 0.00 +0.038 A BRANCH 20 22 ATOM 22 O LIG 1 2.151 8.200 -1.986 0.00 0.00 -0.475 OA BRANCH 22 23 ATOM 23 C LIG 1 1.129 8.666 -2.865 0.00 0.00 +0.205 C ATOM 24 C LIG 1 1.744 9.609 -3.879 0.00 0.00 +0.051 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 1 17 TORSDOF 6 ENDMDL MODEL 4275 REMARK Name = DCSD005271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.672 3.349 0.914 0.00 0.00 -0.172 N ATOM 2 H LIG 1 0.834 3.194 1.471 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.463 2.248 0.617 0.00 0.00 +0.268 C ATOM 4 O LIG 1 3.534 2.229 0.019 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.074 C ATOM 6 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.053 C ATOM 7 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.108 S ATOM 8 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 9 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 10 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 11 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.108 S BRANCH 5 12 ATOM 12 C LIG 1 2.353 0.523 2.539 0.00 0.00 +0.180 C ATOM 13 C LIG 1 1.449 1.051 3.648 0.00 0.00 +0.041 C BRANCH 12 14 ATOM 14 O LIG 1 3.690 0.963 2.768 0.00 0.00 -0.218 OA ATOM 15 H LIG 1 3.675 1.931 2.709 0.00 0.00 +0.000 HD ENDBRANCH 12 14 ENDBRANCH 5 12 ENDBRANCH 3 5 BRANCH 1 18 ATOM 16 C LIG 1 3.264 6.337 -0.590 0.00 0.00 +0.002 A ATOM 17 C LIG 1 3.024 5.014 -0.219 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.901 4.697 0.545 0.00 0.00 +0.107 A ATOM 19 C LIG 1 1.018 5.703 0.938 0.00 0.00 +0.154 A ATOM 20 C LIG 1 1.258 7.026 0.567 0.00 0.00 +0.038 A ATOM 21 C LIG 1 2.381 7.343 -0.197 0.00 0.00 +0.003 A BRANCH 19 22 ATOM 22 O LIG 1 -0.085 5.414 1.685 0.00 0.00 -0.470 OA ATOM 23 C LIG 1 -1.282 5.101 0.977 0.00 0.00 +0.253 C ENDBRANCH 19 22 ENDBRANCH 1 18 TORSDOF 5 ENDMDL MODEL 4276 REMARK Name = DCSD005272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.315 0.647 1.146 0.00 0.00 -0.176 N ATOM 2 H LIG 1 -2.211 -0.331 1.409 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.247 1.222 0.472 0.00 0.00 +0.268 C ATOM 4 O LIG 1 -1.123 2.371 0.065 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 -5.713 1.156 2.543 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -5.937 2.494 2.219 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -7.221 3.149 2.600 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -4.958 3.220 1.539 0.00 0.00 -0.003 A ATOM 9 C LIG 1 -3.757 2.607 1.183 0.00 0.00 +0.016 A ATOM 10 C LIG 1 -3.534 1.268 1.507 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.512 0.543 2.187 0.00 0.00 +0.016 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 -0.128 0.235 0.274 0.00 0.00 +0.074 C ATOM 13 C LIG 1 -0.114 -0.526 -0.848 0.00 0.00 +0.053 C BRANCH 12 14 ATOM 14 C LIG 1 0.896 0.222 1.396 0.00 0.00 +0.180 C ATOM 15 C LIG 1 2.003 1.248 1.179 0.00 0.00 +0.041 C BRANCH 14 16 ATOM 16 O LIG 1 0.245 0.489 2.639 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 0.936 0.470 3.318 0.00 0.00 +0.000 HD ENDBRANCH 14 16 ENDBRANCH 12 14 BRANCH 13 18 ATOM 18 S LIG 1 -1.385 -0.414 -2.054 0.00 0.00 -0.107 S ATOM 19 C LIG 1 -0.681 0.877 -3.108 0.00 0.00 +0.075 C ENDBRANCH 13 18 BRANCH 13 20 ATOM 20 S LIG 1 1.146 -1.708 -1.179 0.00 0.00 -0.107 S ATOM 21 C LIG 1 0.406 -3.163 -0.398 0.00 0.00 +0.075 C ENDBRANCH 13 20 ENDBRANCH 3 12 TORSDOF 6 ENDMDL MODEL 4277 REMARK Name = DCSD005273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.315 0.647 1.146 0.00 0.00 -0.176 N ATOM 2 H LIG 1 -2.211 -0.331 1.409 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.247 1.222 0.472 0.00 0.00 +0.268 C ATOM 4 O LIG 1 -1.123 2.371 0.065 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -5.924 2.529 2.201 0.00 0.00 -0.000 A ATOM 6 C LIG 1 -5.719 1.190 2.534 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -4.524 0.559 2.187 0.00 0.00 -0.006 A ATOM 8 C LIG 1 -4.332 -0.876 2.556 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -3.534 1.268 1.507 0.00 0.00 +0.070 A ATOM 10 C LIG 1 -3.739 2.607 1.174 0.00 0.00 +0.016 A ATOM 11 C LIG 1 -4.934 3.237 1.521 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 -0.128 0.235 0.274 0.00 0.00 +0.074 C ATOM 13 C LIG 1 -0.114 -0.526 -0.848 0.00 0.00 +0.053 C BRANCH 12 14 ATOM 14 C LIG 1 0.896 0.222 1.396 0.00 0.00 +0.180 C ATOM 15 C LIG 1 2.003 1.248 1.179 0.00 0.00 +0.041 C BRANCH 14 16 ATOM 16 O LIG 1 0.245 0.489 2.639 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 0.936 0.470 3.318 0.00 0.00 +0.000 HD ENDBRANCH 14 16 ENDBRANCH 12 14 BRANCH 13 18 ATOM 18 S LIG 1 -1.385 -0.414 -2.054 0.00 0.00 -0.107 S ATOM 19 C LIG 1 -0.681 0.877 -3.108 0.00 0.00 +0.075 C ENDBRANCH 13 18 BRANCH 13 20 ATOM 20 S LIG 1 1.146 -1.708 -1.179 0.00 0.00 -0.107 S ATOM 21 C LIG 1 0.406 -3.163 -0.398 0.00 0.00 +0.075 C ENDBRANCH 13 20 ENDBRANCH 3 12 TORSDOF 6 ENDMDL MODEL 4278 REMARK Name = DCSD005274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.315 0.647 1.146 0.00 0.00 -0.176 N ATOM 2 H LIG 1 -2.211 -0.331 1.409 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.247 1.222 0.472 0.00 0.00 +0.268 C ATOM 4 O LIG 1 -1.123 2.371 0.065 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -5.937 2.493 2.219 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -4.960 3.219 1.539 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.758 2.607 1.183 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.534 1.268 1.507 0.00 0.00 +0.074 A ATOM 9 C LIG 1 -4.512 0.542 2.187 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -5.713 1.155 2.543 0.00 0.00 +0.001 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 -0.128 0.235 0.274 0.00 0.00 +0.074 C ATOM 12 C LIG 1 -0.114 -0.526 -0.848 0.00 0.00 +0.053 C BRANCH 11 13 ATOM 13 C LIG 1 0.896 0.222 1.396 0.00 0.00 +0.180 C ATOM 14 C LIG 1 2.003 1.248 1.179 0.00 0.00 +0.041 C BRANCH 13 15 ATOM 15 O LIG 1 0.245 0.489 2.639 0.00 0.00 -0.218 OA ATOM 16 H LIG 1 0.936 0.470 3.318 0.00 0.00 +0.000 HD ENDBRANCH 13 15 ENDBRANCH 11 13 BRANCH 12 17 ATOM 17 S LIG 1 -1.385 -0.414 -2.054 0.00 0.00 -0.107 S ATOM 18 C LIG 1 -0.681 0.877 -3.108 0.00 0.00 +0.075 C ENDBRANCH 12 17 BRANCH 12 19 ATOM 19 S LIG 1 1.146 -1.708 -1.179 0.00 0.00 -0.107 S ATOM 20 C LIG 1 0.406 -3.163 -0.398 0.00 0.00 +0.075 C ENDBRANCH 12 19 ENDBRANCH 3 11 TORSDOF 6 ENDMDL MODEL 4279 REMARK Name = DCSD005275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.315 0.647 1.146 0.00 0.00 -0.172 N ATOM 2 H LIG 1 -2.211 -0.331 1.409 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.247 1.222 0.472 0.00 0.00 +0.268 C ATOM 4 O LIG 1 -1.123 2.371 0.065 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.939 3.234 1.526 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -3.743 2.607 1.176 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -3.534 1.268 1.507 0.00 0.00 +0.107 A ATOM 8 C LIG 1 -4.521 0.556 2.188 0.00 0.00 +0.154 A ATOM 9 C LIG 1 -5.717 1.182 2.538 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -5.926 2.521 2.207 0.00 0.00 +0.003 A BRANCH 8 11 ATOM 11 O LIG 1 -4.337 -0.753 2.521 0.00 0.00 -0.470 OA ATOM 12 C LIG 1 -4.759 -1.728 1.570 0.00 0.00 +0.253 C ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 C LIG 1 -0.128 0.235 0.274 0.00 0.00 +0.074 C ATOM 14 C LIG 1 -0.114 -0.526 -0.848 0.00 0.00 +0.053 C BRANCH 13 15 ATOM 15 C LIG 1 0.896 0.222 1.396 0.00 0.00 +0.180 C ATOM 16 C LIG 1 2.003 1.248 1.179 0.00 0.00 +0.041 C BRANCH 15 17 ATOM 17 O LIG 1 0.245 0.489 2.639 0.00 0.00 -0.218 OA ATOM 18 H LIG 1 0.936 0.470 3.318 0.00 0.00 +0.000 HD ENDBRANCH 15 17 ENDBRANCH 13 15 BRANCH 14 19 ATOM 19 S LIG 1 -1.385 -0.414 -2.054 0.00 0.00 -0.107 S ATOM 20 C LIG 1 -0.681 0.877 -3.108 0.00 0.00 +0.075 C ENDBRANCH 14 19 BRANCH 14 21 ATOM 21 S LIG 1 1.146 -1.708 -1.179 0.00 0.00 -0.107 S ATOM 22 C LIG 1 0.406 -3.163 -0.398 0.00 0.00 +0.075 C ENDBRANCH 14 21 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 4280 REMARK Name = DCSD005276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.315 0.647 1.146 0.00 0.00 -0.176 N ATOM 2 H LIG 1 -2.211 -0.331 1.409 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.247 1.222 0.472 0.00 0.00 +0.268 C ATOM 4 O LIG 1 -1.123 2.371 0.065 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -4.512 0.543 2.187 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.534 1.268 1.507 0.00 0.00 +0.074 A ATOM 7 C LIG 1 -3.758 2.606 1.183 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -4.960 3.219 1.538 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -5.938 2.493 2.218 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 -7.421 3.248 2.657 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 -5.714 1.155 2.543 0.00 0.00 +0.013 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 -0.128 0.235 0.274 0.00 0.00 +0.074 C ATOM 13 C LIG 1 -0.114 -0.526 -0.848 0.00 0.00 +0.053 C BRANCH 12 14 ATOM 14 C LIG 1 0.896 0.222 1.396 0.00 0.00 +0.180 C ATOM 15 C LIG 1 2.003 1.248 1.179 0.00 0.00 +0.041 C BRANCH 14 16 ATOM 16 O LIG 1 0.245 0.489 2.639 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 0.936 0.470 3.318 0.00 0.00 +0.000 HD ENDBRANCH 14 16 ENDBRANCH 12 14 BRANCH 13 18 ATOM 18 S LIG 1 -1.385 -0.414 -2.054 0.00 0.00 -0.107 S ATOM 19 C LIG 1 -0.681 0.877 -3.108 0.00 0.00 +0.075 C ENDBRANCH 13 18 BRANCH 13 20 ATOM 20 S LIG 1 1.146 -1.708 -1.179 0.00 0.00 -0.107 S ATOM 21 C LIG 1 0.406 -3.163 -0.398 0.00 0.00 +0.075 C ENDBRANCH 13 20 ENDBRANCH 3 12 TORSDOF 6 ENDMDL MODEL 4281 REMARK Name = DCSD005277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.395 0.599 0.941 0.00 0.00 -0.176 N ATOM 2 H LIG 1 -2.336 -0.408 1.085 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.247 1.222 0.472 0.00 0.00 +0.268 C ATOM 4 O LIG 1 -1.060 2.409 0.235 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -4.698 0.429 1.706 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -3.637 1.205 1.240 0.00 0.00 +0.074 A ATOM 7 C LIG 1 -3.801 2.580 1.071 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -5.026 3.178 1.366 0.00 0.00 +0.038 A ATOM 9 C LIG 1 -6.087 2.401 1.831 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -5.923 1.027 2.001 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 -7.282 2.985 2.120 0.00 0.00 -0.475 OA BRANCH 11 12 ATOM 12 C LIG 1 -8.453 2.187 1.949 0.00 0.00 +0.205 C ATOM 13 C LIG 1 -9.617 3.089 1.598 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 14 ATOM 14 C LIG 1 -0.128 0.235 0.274 0.00 0.00 +0.074 C ATOM 15 C LIG 1 0.004 -0.376 -0.929 0.00 0.00 +0.053 C BRANCH 14 16 ATOM 16 C LIG 1 0.759 0.047 1.492 0.00 0.00 +0.180 C ATOM 17 C LIG 1 1.900 1.059 1.537 0.00 0.00 +0.041 C BRANCH 16 18 ATOM 18 O LIG 1 -0.027 0.173 2.679 0.00 0.00 -0.218 OA ATOM 19 H LIG 1 0.581 0.046 3.423 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 14 16 BRANCH 15 20 ATOM 20 S LIG 1 -1.118 -0.072 -2.245 0.00 0.00 -0.107 S ATOM 21 C LIG 1 -0.277 1.320 -3.036 0.00 0.00 +0.075 C ENDBRANCH 15 20 BRANCH 15 22 ATOM 22 S LIG 1 1.274 -1.544 -1.267 0.00 0.00 -0.107 S ATOM 23 C LIG 1 0.427 -3.063 -0.771 0.00 0.00 +0.075 C ENDBRANCH 15 22 ENDBRANCH 3 14 TORSDOF 8 ENDMDL MODEL 4282 REMARK Name = DCSD005278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.395 0.599 0.941 0.00 0.00 -0.176 N ATOM 2 H LIG 1 -2.336 -0.408 1.085 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.247 1.222 0.472 0.00 0.00 +0.268 C ATOM 4 O LIG 1 -1.060 2.409 0.235 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 -4.998 3.198 1.354 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -6.071 2.438 1.820 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -7.374 3.097 2.128 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -5.927 1.062 1.997 0.00 0.00 -0.007 A ATOM 9 C LIG 1 -4.710 0.446 1.707 0.00 0.00 -0.007 A ATOM 10 C LIG 1 -4.585 -1.031 1.902 0.00 0.00 +0.032 C ATOM 11 C LIG 1 -3.637 1.205 1.240 0.00 0.00 +0.070 A ATOM 12 C LIG 1 -3.781 2.581 1.064 0.00 0.00 +0.016 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 -0.128 0.235 0.274 0.00 0.00 +0.074 C ATOM 14 C LIG 1 0.004 -0.376 -0.929 0.00 0.00 +0.053 C BRANCH 13 15 ATOM 15 C LIG 1 0.759 0.047 1.492 0.00 0.00 +0.180 C ATOM 16 C LIG 1 1.900 1.059 1.537 0.00 0.00 +0.041 C BRANCH 15 17 ATOM 17 O LIG 1 -0.027 0.173 2.679 0.00 0.00 -0.218 OA ATOM 18 H LIG 1 0.581 0.046 3.423 0.00 0.00 +0.000 HD ENDBRANCH 15 17 ENDBRANCH 13 15 BRANCH 14 19 ATOM 19 S LIG 1 -1.118 -0.072 -2.245 0.00 0.00 -0.107 S ATOM 20 C LIG 1 -0.277 1.320 -3.036 0.00 0.00 +0.075 C ENDBRANCH 14 19 BRANCH 14 21 ATOM 21 S LIG 1 1.274 -1.544 -1.267 0.00 0.00 -0.107 S ATOM 22 C LIG 1 0.427 -3.063 -0.771 0.00 0.00 +0.075 C ENDBRANCH 14 21 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 4283 REMARK Name = DCSD005279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.315 0.647 1.146 0.00 0.00 -0.175 N ATOM 2 H LIG 1 -2.211 -0.331 1.409 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.247 1.222 0.472 0.00 0.00 +0.268 C ATOM 4 O LIG 1 -1.123 2.371 0.065 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.916 3.250 1.509 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.726 2.608 1.168 0.00 0.00 +0.018 A ATOM 7 C LIG 1 -3.534 1.268 1.507 0.00 0.00 +0.084 A ATOM 8 C LIG 1 -4.532 0.571 2.187 0.00 0.00 +0.073 A ATOM 9 CL LIG 1 -4.336 -1.087 2.629 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -5.723 1.214 2.528 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.915 2.553 2.189 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 -0.128 0.235 0.274 0.00 0.00 +0.074 C ATOM 13 C LIG 1 -0.114 -0.526 -0.848 0.00 0.00 +0.053 C BRANCH 12 14 ATOM 14 C LIG 1 0.896 0.222 1.396 0.00 0.00 +0.180 C ATOM 15 C LIG 1 2.003 1.248 1.179 0.00 0.00 +0.041 C BRANCH 14 16 ATOM 16 O LIG 1 0.245 0.489 2.639 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 0.936 0.470 3.318 0.00 0.00 +0.000 HD ENDBRANCH 14 16 ENDBRANCH 12 14 BRANCH 13 18 ATOM 18 S LIG 1 -1.385 -0.414 -2.054 0.00 0.00 -0.107 S ATOM 19 C LIG 1 -0.681 0.877 -3.108 0.00 0.00 +0.075 C ENDBRANCH 13 18 BRANCH 13 20 ATOM 20 S LIG 1 1.146 -1.708 -1.179 0.00 0.00 -0.107 S ATOM 21 C LIG 1 0.406 -3.163 -0.398 0.00 0.00 +0.075 C ENDBRANCH 13 20 ENDBRANCH 3 12 TORSDOF 6 ENDMDL MODEL 4284 REMARK Name = DCSD005280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.128 0.235 0.274 0.00 0.00 +0.074 C ATOM 2 C LIG 1 -0.114 -0.526 -0.848 0.00 0.00 +0.053 C ENDROOT BRANCH 1 5 ATOM 3 N LIG 1 -2.315 0.647 1.146 0.00 0.00 -0.176 N ATOM 4 H LIG 1 -2.211 -0.331 1.409 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -1.247 1.222 0.472 0.00 0.00 +0.268 C ATOM 6 O LIG 1 -1.123 2.371 0.065 0.00 0.00 -0.268 OA BRANCH 3 8 ATOM 7 C LIG 1 -4.512 0.543 2.187 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -3.534 1.268 1.507 0.00 0.00 +0.074 A ATOM 9 C LIG 1 -3.758 2.606 1.183 0.00 0.00 +0.018 A ATOM 10 C LIG 1 -4.960 3.219 1.538 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.938 2.493 2.218 0.00 0.00 +0.058 A ATOM 12 CL LIG 1 -7.421 3.248 2.657 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -5.714 1.155 2.543 0.00 0.00 +0.013 A ENDBRANCH 3 8 ENDBRANCH 1 5 BRANCH 1 14 ATOM 14 C LIG 1 0.896 0.222 1.396 0.00 0.00 +0.180 C ATOM 15 C LIG 1 2.003 1.248 1.179 0.00 0.00 +0.041 C BRANCH 14 16 ATOM 16 O LIG 1 0.245 0.489 2.639 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 0.936 0.470 3.318 0.00 0.00 +0.000 HD ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 2 18 ATOM 18 S LIG 1 -1.385 -0.414 -2.054 0.00 0.00 -0.108 S BRANCH 18 19 ATOM 19 C LIG 1 -0.681 0.877 -3.108 0.00 0.00 +0.063 C ATOM 20 C LIG 1 -1.608 1.181 -4.270 0.00 0.00 +0.013 C ENDBRANCH 18 19 ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 S LIG 1 1.146 -1.708 -1.179 0.00 0.00 -0.108 S BRANCH 21 22 ATOM 22 C LIG 1 0.406 -3.163 -0.398 0.00 0.00 +0.063 C ATOM 23 C LIG 1 1.318 -4.366 -0.541 0.00 0.00 +0.013 C ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 8 ENDMDL MODEL 4285 REMARK Name = DCSD005281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.315 0.647 1.146 0.00 0.00 -0.172 N ATOM 2 H LIG 1 -2.211 -0.331 1.409 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.247 1.222 0.472 0.00 0.00 +0.268 C ATOM 4 O LIG 1 -1.123 2.371 0.065 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.939 3.234 1.526 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -3.743 2.607 1.176 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -3.534 1.268 1.507 0.00 0.00 +0.107 A ATOM 8 C LIG 1 -4.521 0.556 2.188 0.00 0.00 +0.154 A ATOM 9 C LIG 1 -5.717 1.182 2.538 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -5.926 2.521 2.207 0.00 0.00 +0.003 A BRANCH 8 11 ATOM 11 O LIG 1 -4.337 -0.753 2.521 0.00 0.00 -0.470 OA ATOM 12 C LIG 1 -4.759 -1.728 1.570 0.00 0.00 +0.253 C ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 C LIG 1 -0.128 0.235 0.274 0.00 0.00 +0.074 C ATOM 14 C LIG 1 -0.114 -0.526 -0.848 0.00 0.00 +0.053 C BRANCH 13 15 ATOM 15 C LIG 1 0.896 0.222 1.396 0.00 0.00 +0.180 C ATOM 16 C LIG 1 2.003 1.248 1.179 0.00 0.00 +0.041 C BRANCH 15 17 ATOM 17 O LIG 1 0.245 0.489 2.639 0.00 0.00 -0.218 OA ATOM 18 H LIG 1 0.936 0.470 3.318 0.00 0.00 +0.000 HD ENDBRANCH 15 17 ENDBRANCH 13 15 BRANCH 14 19 ATOM 19 S LIG 1 -1.385 -0.414 -2.054 0.00 0.00 -0.108 S BRANCH 19 20 ATOM 20 C LIG 1 -0.681 0.877 -3.108 0.00 0.00 +0.063 C ATOM 21 C LIG 1 -1.608 1.181 -4.270 0.00 0.00 +0.013 C ENDBRANCH 19 20 ENDBRANCH 14 19 BRANCH 14 22 ATOM 22 S LIG 1 1.146 -1.708 -1.179 0.00 0.00 -0.108 S BRANCH 22 23 ATOM 23 C LIG 1 0.406 -3.163 -0.398 0.00 0.00 +0.063 C ATOM 24 C LIG 1 1.318 -4.366 -0.541 0.00 0.00 +0.013 C ENDBRANCH 22 23 ENDBRANCH 14 22 ENDBRANCH 3 13 TORSDOF 9 ENDMDL MODEL 4286 REMARK Name = DCSD005282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.128 0.235 0.274 0.00 0.00 +0.074 C ATOM 2 C LIG 1 -0.114 -0.526 -0.848 0.00 0.00 +0.053 C ENDROOT BRANCH 1 5 ATOM 3 N LIG 1 -2.315 0.647 1.146 0.00 0.00 -0.176 N ATOM 4 H LIG 1 -2.211 -0.331 1.409 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -1.247 1.222 0.472 0.00 0.00 +0.268 C ATOM 6 O LIG 1 -1.123 2.371 0.065 0.00 0.00 -0.268 OA BRANCH 3 11 ATOM 7 C LIG 1 -5.924 2.529 2.201 0.00 0.00 -0.000 A ATOM 8 C LIG 1 -5.719 1.190 2.534 0.00 0.00 -0.003 A ATOM 9 C LIG 1 -4.524 0.559 2.187 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -4.332 -0.876 2.556 0.00 0.00 +0.032 C ATOM 11 C LIG 1 -3.534 1.268 1.507 0.00 0.00 +0.070 A ATOM 12 C LIG 1 -3.739 2.607 1.174 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -4.934 3.237 1.521 0.00 0.00 +0.001 A ENDBRANCH 3 11 ENDBRANCH 1 5 BRANCH 1 14 ATOM 14 C LIG 1 0.896 0.222 1.396 0.00 0.00 +0.180 C ATOM 15 C LIG 1 2.003 1.248 1.179 0.00 0.00 +0.041 C BRANCH 14 16 ATOM 16 O LIG 1 0.245 0.489 2.639 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 0.936 0.470 3.318 0.00 0.00 +0.000 HD ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 2 18 ATOM 18 S LIG 1 -1.385 -0.414 -2.054 0.00 0.00 -0.108 S BRANCH 18 19 ATOM 19 C LIG 1 -0.681 0.877 -3.108 0.00 0.00 +0.063 C ATOM 20 C LIG 1 -1.608 1.181 -4.270 0.00 0.00 +0.013 C ENDBRANCH 18 19 ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 S LIG 1 1.146 -1.708 -1.179 0.00 0.00 -0.108 S BRANCH 21 22 ATOM 22 C LIG 1 0.406 -3.163 -0.398 0.00 0.00 +0.063 C ATOM 23 C LIG 1 1.318 -4.366 -0.541 0.00 0.00 +0.013 C ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 8 ENDMDL MODEL 4287 REMARK Name = DCSD005283 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.128 0.235 0.274 0.00 0.00 +0.074 C ATOM 2 C LIG 1 -0.114 -0.526 -0.848 0.00 0.00 +0.053 C ENDROOT BRANCH 1 5 ATOM 3 N LIG 1 -2.315 0.647 1.146 0.00 0.00 -0.176 N ATOM 4 H LIG 1 -2.211 -0.331 1.409 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -1.247 1.222 0.472 0.00 0.00 +0.268 C ATOM 6 O LIG 1 -1.123 2.371 0.065 0.00 0.00 -0.268 OA BRANCH 3 12 ATOM 7 C LIG 1 -5.713 1.156 2.543 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -5.937 2.494 2.219 0.00 0.00 -0.022 A ATOM 9 C LIG 1 -7.221 3.149 2.600 0.00 0.00 +0.031 C ATOM 10 C LIG 1 -4.958 3.220 1.539 0.00 0.00 -0.003 A ATOM 11 C LIG 1 -3.757 2.607 1.183 0.00 0.00 +0.016 A ATOM 12 C LIG 1 -3.534 1.268 1.507 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -4.512 0.543 2.187 0.00 0.00 +0.016 A ENDBRANCH 3 12 ENDBRANCH 1 5 BRANCH 1 14 ATOM 14 C LIG 1 0.896 0.222 1.396 0.00 0.00 +0.180 C ATOM 15 C LIG 1 2.003 1.248 1.179 0.00 0.00 +0.041 C BRANCH 14 16 ATOM 16 O LIG 1 0.245 0.489 2.639 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 0.936 0.470 3.318 0.00 0.00 +0.000 HD ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 2 18 ATOM 18 S LIG 1 -1.385 -0.414 -2.054 0.00 0.00 -0.108 S BRANCH 18 19 ATOM 19 C LIG 1 -0.681 0.877 -3.108 0.00 0.00 +0.063 C ATOM 20 C LIG 1 -1.608 1.181 -4.270 0.00 0.00 +0.013 C ENDBRANCH 18 19 ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 S LIG 1 1.146 -1.708 -1.179 0.00 0.00 -0.108 S BRANCH 21 22 ATOM 22 C LIG 1 0.406 -3.163 -0.398 0.00 0.00 +0.063 C ATOM 23 C LIG 1 1.318 -4.366 -0.541 0.00 0.00 +0.013 C ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 8 ENDMDL MODEL 4288 REMARK Name = DCSD005284 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.128 0.235 0.274 0.00 0.00 +0.074 C ATOM 2 C LIG 1 -0.114 -0.526 -0.848 0.00 0.00 +0.053 C ENDROOT BRANCH 1 5 ATOM 3 N LIG 1 -2.315 0.647 1.146 0.00 0.00 -0.176 N ATOM 4 H LIG 1 -2.211 -0.331 1.409 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -1.247 1.222 0.472 0.00 0.00 +0.268 C ATOM 6 O LIG 1 -1.123 2.371 0.065 0.00 0.00 -0.268 OA BRANCH 3 10 ATOM 7 C LIG 1 -5.937 2.493 2.219 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -4.960 3.219 1.539 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -3.758 2.607 1.183 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -3.534 1.268 1.507 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.512 0.542 2.187 0.00 0.00 +0.017 A ATOM 12 C LIG 1 -5.713 1.155 2.543 0.00 0.00 +0.001 A ENDBRANCH 3 10 ENDBRANCH 1 5 BRANCH 1 13 ATOM 13 C LIG 1 0.896 0.222 1.396 0.00 0.00 +0.180 C ATOM 14 C LIG 1 2.003 1.248 1.179 0.00 0.00 +0.041 C BRANCH 13 15 ATOM 15 O LIG 1 0.245 0.489 2.639 0.00 0.00 -0.218 OA ATOM 16 H LIG 1 0.936 0.470 3.318 0.00 0.00 +0.000 HD ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 2 17 ATOM 17 S LIG 1 -1.385 -0.414 -2.054 0.00 0.00 -0.108 S BRANCH 17 18 ATOM 18 C LIG 1 -0.681 0.877 -3.108 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -1.608 1.181 -4.270 0.00 0.00 +0.013 C ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 2 20 ATOM 20 S LIG 1 1.146 -1.708 -1.179 0.00 0.00 -0.108 S BRANCH 20 21 ATOM 21 C LIG 1 0.406 -3.163 -0.398 0.00 0.00 +0.063 C ATOM 22 C LIG 1 1.318 -4.366 -0.541 0.00 0.00 +0.013 C ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 8 ENDMDL MODEL 4289 REMARK Name = DCSD005285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.315 0.647 1.146 0.00 0.00 -0.176 N ATOM 2 H LIG 1 -2.211 -0.331 1.409 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.247 1.222 0.472 0.00 0.00 +0.268 C ATOM 4 O LIG 1 -1.123 2.371 0.065 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 -4.934 3.237 1.521 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -5.924 2.529 2.202 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -7.203 3.202 2.571 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -5.719 1.190 2.534 0.00 0.00 -0.007 A ATOM 9 C LIG 1 -4.524 0.559 2.187 0.00 0.00 -0.007 A ATOM 10 C LIG 1 -4.333 -0.877 2.554 0.00 0.00 +0.032 C ATOM 11 C LIG 1 -3.534 1.268 1.507 0.00 0.00 +0.070 A ATOM 12 C LIG 1 -3.739 2.607 1.174 0.00 0.00 +0.016 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 -0.128 0.235 0.274 0.00 0.00 +0.074 C ATOM 14 C LIG 1 -0.114 -0.526 -0.848 0.00 0.00 +0.053 C BRANCH 13 15 ATOM 15 C LIG 1 0.896 0.222 1.396 0.00 0.00 +0.180 C ATOM 16 C LIG 1 2.003 1.248 1.179 0.00 0.00 +0.041 C BRANCH 15 17 ATOM 17 O LIG 1 0.245 0.489 2.639 0.00 0.00 -0.218 OA ATOM 18 H LIG 1 0.936 0.470 3.318 0.00 0.00 +0.000 HD ENDBRANCH 15 17 ENDBRANCH 13 15 BRANCH 14 19 ATOM 19 S LIG 1 -1.385 -0.414 -2.054 0.00 0.00 -0.108 S BRANCH 19 20 ATOM 20 C LIG 1 -0.681 0.877 -3.108 0.00 0.00 +0.063 C ATOM 21 C LIG 1 -1.608 1.181 -4.270 0.00 0.00 +0.013 C ENDBRANCH 19 20 ENDBRANCH 14 19 BRANCH 14 22 ATOM 22 S LIG 1 1.146 -1.708 -1.179 0.00 0.00 -0.108 S BRANCH 22 23 ATOM 23 C LIG 1 0.406 -3.163 -0.398 0.00 0.00 +0.063 C ATOM 24 C LIG 1 1.318 -4.366 -0.541 0.00 0.00 +0.013 C ENDBRANCH 22 23 ENDBRANCH 14 22 ENDBRANCH 3 13 TORSDOF 8 ENDMDL MODEL 4290 REMARK Name = DCSD005286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.315 0.647 1.146 0.00 0.00 -0.176 N ATOM 2 H LIG 1 -2.211 -0.331 1.409 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.247 1.222 0.472 0.00 0.00 +0.268 C ATOM 4 O LIG 1 -1.123 2.371 0.065 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -4.512 0.543 2.187 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -3.534 1.268 1.507 0.00 0.00 +0.074 A ATOM 7 C LIG 1 -3.757 2.607 1.183 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -4.959 3.219 1.539 0.00 0.00 +0.038 A ATOM 9 C LIG 1 -5.937 2.493 2.219 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -5.713 1.155 2.543 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 -7.109 3.091 2.566 0.00 0.00 -0.475 OA BRANCH 11 12 ATOM 12 C LIG 1 -8.267 2.260 2.635 0.00 0.00 +0.205 C ATOM 13 C LIG 1 -9.490 3.090 2.308 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 14 ATOM 14 C LIG 1 -0.128 0.235 0.274 0.00 0.00 +0.074 C ATOM 15 C LIG 1 -0.114 -0.526 -0.848 0.00 0.00 +0.053 C BRANCH 14 16 ATOM 16 C LIG 1 0.896 0.222 1.396 0.00 0.00 +0.180 C ATOM 17 C LIG 1 2.003 1.248 1.179 0.00 0.00 +0.041 C BRANCH 16 18 ATOM 18 O LIG 1 0.245 0.489 2.639 0.00 0.00 -0.218 OA ATOM 19 H LIG 1 0.936 0.470 3.318 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 14 16 BRANCH 15 20 ATOM 20 S LIG 1 -1.385 -0.414 -2.054 0.00 0.00 -0.108 S BRANCH 20 21 ATOM 21 C LIG 1 -0.681 0.877 -3.108 0.00 0.00 +0.063 C ATOM 22 C LIG 1 -1.608 1.181 -4.270 0.00 0.00 +0.013 C ENDBRANCH 20 21 ENDBRANCH 15 20 BRANCH 15 23 ATOM 23 S LIG 1 1.146 -1.708 -1.179 0.00 0.00 -0.108 S BRANCH 23 24 ATOM 24 C LIG 1 0.406 -3.163 -0.398 0.00 0.00 +0.063 C ATOM 25 C LIG 1 1.318 -4.366 -0.541 0.00 0.00 +0.013 C ENDBRANCH 23 24 ENDBRANCH 15 23 ENDBRANCH 3 14 TORSDOF 10 ENDMDL MODEL 4291 REMARK Name = DCSD005287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.259 0.114 -0.974 0.00 0.00 -0.176 N ATOM 2 H LIG 1 -2.058 0.078 -0.344 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.007 -0.015 -0.420 0.00 0.00 +0.268 C ATOM 4 O LIG 1 1.090 0.062 -0.989 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -2.916 0.443 -2.727 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -1.583 0.313 -2.338 0.00 0.00 +0.074 A ATOM 7 C LIG 1 -0.568 0.379 -3.293 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -0.887 0.575 -4.637 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.221 0.705 -5.026 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 -2.615 0.946 -6.684 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 -3.235 0.639 -4.071 0.00 0.00 +0.013 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.074 C ATOM 13 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.053 C ATOM 14 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.107 S ATOM 15 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 16 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 17 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.107 S BRANCH 12 18 ATOM 18 C LIG 1 0.048 0.992 1.961 0.00 0.00 +0.180 C ATOM 19 C LIG 1 -1.329 1.554 2.301 0.00 0.00 +0.041 C BRANCH 18 20 ATOM 20 O LIG 1 0.828 2.001 1.325 0.00 0.00 -0.218 OA ATOM 21 H LIG 1 0.378 2.216 0.494 0.00 0.00 +0.000 HD ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 4292 REMARK Name = DCSD005288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.072 -0.603 -1.066 0.00 0.00 -0.176 N ATOM 2 H LIG 1 -1.765 -1.080 -0.492 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.007 -0.015 -0.420 0.00 0.00 +0.268 C ATOM 4 O LIG 1 0.909 0.652 -0.914 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -2.491 -1.232 -2.941 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -1.343 -0.606 -2.455 0.00 0.00 +0.074 A ATOM 7 C LIG 1 -0.462 0.017 -3.339 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -0.729 0.014 -4.708 0.00 0.00 +0.038 A ATOM 9 C LIG 1 -1.877 -0.612 -5.194 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -2.758 -1.235 -4.310 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 -2.137 -0.615 -6.530 0.00 0.00 -0.475 OA BRANCH 11 12 ATOM 12 C LIG 1 -2.863 -1.729 -7.048 0.00 0.00 +0.205 C ATOM 13 C LIG 1 -2.454 -1.958 -8.487 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 14 ATOM 14 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.074 C ATOM 15 C LIG 1 0.566 -1.300 1.568 0.00 0.00 +0.053 C ATOM 16 S LIG 1 1.375 -2.457 0.551 0.00 0.00 -0.107 S ATOM 17 C LIG 1 2.168 -3.353 1.922 0.00 0.00 +0.075 C ATOM 18 C LIG 1 1.219 -3.326 3.109 0.00 0.00 +0.075 C ATOM 19 S LIG 1 0.579 -1.630 3.275 0.00 0.00 -0.107 S BRANCH 14 20 ATOM 20 C LIG 1 -0.703 0.828 1.918 0.00 0.00 +0.180 C ATOM 21 C LIG 1 -2.183 0.534 2.140 0.00 0.00 +0.041 C BRANCH 20 22 ATOM 22 O LIG 1 -0.561 2.106 1.301 0.00 0.00 -0.218 OA ATOM 23 H LIG 1 -0.988 2.042 0.433 0.00 0.00 +0.000 HD ENDBRANCH 20 22 ENDBRANCH 14 20 ENDBRANCH 3 14 TORSDOF 6 ENDMDL MODEL 4293 REMARK Name = DCSD005289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.072 -0.603 -1.066 0.00 0.00 -0.172 N ATOM 2 H LIG 1 -1.765 -1.080 -0.492 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.007 -0.015 -0.420 0.00 0.00 +0.268 C ATOM 4 O LIG 1 0.909 0.652 -0.914 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -0.706 0.027 -4.698 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.453 0.021 -3.327 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -1.343 -0.606 -2.455 0.00 0.00 +0.107 A ATOM 8 C LIG 1 -2.487 -1.228 -2.956 0.00 0.00 +0.154 A ATOM 9 C LIG 1 -2.741 -1.222 -4.327 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -1.851 -0.594 -5.199 0.00 0.00 +0.003 A BRANCH 8 11 ATOM 11 O LIG 1 -3.370 -1.846 -2.122 0.00 0.00 -0.470 OA ATOM 12 C LIG 1 -3.145 -3.228 -1.850 0.00 0.00 +0.253 C ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.074 C ATOM 14 C LIG 1 0.566 -1.300 1.568 0.00 0.00 +0.053 C ATOM 15 S LIG 1 1.375 -2.457 0.551 0.00 0.00 -0.107 S ATOM 16 C LIG 1 2.168 -3.353 1.922 0.00 0.00 +0.075 C ATOM 17 C LIG 1 1.219 -3.326 3.109 0.00 0.00 +0.075 C ATOM 18 S LIG 1 0.579 -1.630 3.275 0.00 0.00 -0.107 S BRANCH 13 19 ATOM 19 C LIG 1 -0.703 0.828 1.918 0.00 0.00 +0.180 C ATOM 20 C LIG 1 -2.183 0.534 2.140 0.00 0.00 +0.041 C BRANCH 19 21 ATOM 21 O LIG 1 -0.561 2.106 1.301 0.00 0.00 -0.218 OA ATOM 22 H LIG 1 -0.988 2.042 0.433 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 13 19 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 4294 REMARK Name = DCSD005290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.259 0.114 -0.974 0.00 0.00 -0.176 N ATOM 2 H LIG 1 -2.058 0.078 -0.344 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.007 -0.015 -0.420 0.00 0.00 +0.268 C ATOM 4 O LIG 1 1.090 0.062 -0.989 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -2.180 0.704 -5.035 0.00 0.00 -0.000 A ATOM 6 C LIG 1 -3.209 0.640 -4.095 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -2.910 0.445 -2.747 0.00 0.00 -0.006 A ATOM 8 C LIG 1 -4.032 0.381 -1.762 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -1.583 0.313 -2.338 0.00 0.00 +0.070 A ATOM 10 C LIG 1 -0.554 0.377 -3.278 0.00 0.00 +0.016 A ATOM 11 C LIG 1 -0.853 0.572 -4.627 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.074 C ATOM 13 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.053 C ATOM 14 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.107 S ATOM 15 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 16 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 17 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.107 S BRANCH 12 18 ATOM 18 C LIG 1 0.048 0.992 1.961 0.00 0.00 +0.180 C ATOM 19 C LIG 1 -1.329 1.554 2.301 0.00 0.00 +0.041 C BRANCH 18 20 ATOM 20 O LIG 1 0.828 2.001 1.325 0.00 0.00 -0.218 OA ATOM 21 H LIG 1 0.378 2.216 0.494 0.00 0.00 +0.000 HD ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 4295 REMARK Name = DCSD005291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.072 -0.603 -1.066 0.00 0.00 -0.176 N ATOM 2 H LIG 1 -1.765 -1.080 -0.492 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.007 -0.015 -0.420 0.00 0.00 +0.268 C ATOM 4 O LIG 1 0.909 0.652 -0.914 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 -0.699 0.030 -4.696 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -1.842 -0.591 -5.200 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -2.107 -0.584 -6.668 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -2.735 -1.219 -4.332 0.00 0.00 -0.007 A ATOM 9 C LIG 1 -2.486 -1.227 -2.960 0.00 0.00 -0.007 A ATOM 10 C LIG 1 -3.458 -1.911 -2.054 0.00 0.00 +0.032 C ATOM 11 C LIG 1 -1.343 -0.606 -2.455 0.00 0.00 +0.070 A ATOM 12 C LIG 1 -0.450 0.022 -3.323 0.00 0.00 +0.016 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.074 C ATOM 14 C LIG 1 0.566 -1.300 1.568 0.00 0.00 +0.053 C ATOM 15 S LIG 1 1.375 -2.457 0.551 0.00 0.00 -0.107 S ATOM 16 C LIG 1 2.168 -3.353 1.922 0.00 0.00 +0.075 C ATOM 17 C LIG 1 1.219 -3.326 3.109 0.00 0.00 +0.075 C ATOM 18 S LIG 1 0.579 -1.630 3.275 0.00 0.00 -0.107 S BRANCH 13 19 ATOM 19 C LIG 1 -0.703 0.828 1.918 0.00 0.00 +0.180 C ATOM 20 C LIG 1 -2.183 0.534 2.140 0.00 0.00 +0.041 C BRANCH 19 21 ATOM 21 O LIG 1 -0.561 2.106 1.301 0.00 0.00 -0.218 OA ATOM 22 H LIG 1 -0.988 2.042 0.433 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 13 19 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 4296 REMARK Name = DCSD005293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.050 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.053 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 1.815 3.442 0.888 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.477 2.235 0.663 0.00 0.00 +0.004 A ATOM 10 C LIG 1 3.679 2.220 -0.045 0.00 0.00 +0.002 A ATOM 11 C LIG 1 4.219 3.412 -0.528 0.00 0.00 +0.030 A ATOM 12 C LIG 1 3.557 4.619 -0.303 0.00 0.00 +0.140 A ATOM 13 F LIG 1 4.074 5.764 -0.768 0.00 0.00 -0.204 F ATOM 14 C LIG 1 2.355 4.634 0.405 0.00 0.00 +0.030 A ENDBRANCH 1 9 BRANCH 1 15 ATOM 15 C LIG 1 2.269 0.386 2.506 0.00 0.00 +0.197 C ATOM 16 O LIG 1 3.192 -0.412 2.632 0.00 0.00 -0.286 OA BRANCH 15 17 ATOM 17 C LIG 1 1.428 0.812 3.662 0.00 0.00 +0.042 C ATOM 18 C LIG 1 1.687 0.332 4.887 0.00 0.00 +0.003 C BRANCH 18 19 ATOM 19 C LIG 1 0.918 0.677 6.095 0.00 0.00 +0.000 A ATOM 20 C LIG 1 0.971 -0.153 7.216 0.00 0.00 +0.001 A ATOM 21 C LIG 1 0.244 0.174 8.360 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -0.537 1.330 8.384 0.00 0.00 +0.058 A ATOM 23 CL LIG 1 -1.434 1.733 9.796 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 -0.590 2.159 7.264 0.00 0.00 +0.011 A ATOM 25 C LIG 1 0.138 1.832 6.120 0.00 0.00 +0.001 A ENDBRANCH 18 19 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 4297 REMARK Name = DCSD005294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.050 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.053 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 1.815 3.442 0.888 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.477 2.235 0.663 0.00 0.00 +0.004 A ATOM 10 C LIG 1 3.679 2.220 -0.045 0.00 0.00 +0.002 A ATOM 11 C LIG 1 4.219 3.412 -0.528 0.00 0.00 +0.030 A ATOM 12 C LIG 1 3.557 4.619 -0.303 0.00 0.00 +0.140 A ATOM 13 F LIG 1 4.074 5.764 -0.768 0.00 0.00 -0.204 F ATOM 14 C LIG 1 2.355 4.634 0.405 0.00 0.00 +0.030 A ENDBRANCH 1 9 BRANCH 1 15 ATOM 15 C LIG 1 2.269 0.386 2.506 0.00 0.00 +0.197 C ATOM 16 O LIG 1 3.192 -0.412 2.632 0.00 0.00 -0.286 OA BRANCH 15 17 ATOM 17 C LIG 1 1.428 0.812 3.662 0.00 0.00 +0.042 C ATOM 18 C LIG 1 1.687 0.332 4.887 0.00 0.00 +0.003 C BRANCH 18 19 ATOM 19 C LIG 1 0.918 0.677 6.095 0.00 0.00 +0.000 A ATOM 20 C LIG 1 0.971 -0.152 7.216 0.00 0.00 +0.001 A ATOM 21 C LIG 1 0.244 0.176 8.361 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -0.536 1.332 8.384 0.00 0.00 +0.035 A ATOM 23 BR LIG 1 -1.521 1.776 9.935 0.00 0.00 -0.049 Br ATOM 24 C LIG 1 -0.589 2.160 7.263 0.00 0.00 +0.007 A ATOM 25 C LIG 1 0.138 1.833 6.119 0.00 0.00 +0.001 A ENDBRANCH 18 19 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 4298 REMARK Name = DCSD005295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.050 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.053 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.477 2.235 0.663 0.00 0.00 +0.004 A ATOM 9 C LIG 1 3.679 2.220 -0.045 0.00 0.00 +0.002 A ATOM 10 C LIG 1 4.219 3.412 -0.528 0.00 0.00 +0.030 A ATOM 11 C LIG 1 3.557 4.619 -0.303 0.00 0.00 +0.140 A ATOM 12 F LIG 1 4.074 5.764 -0.768 0.00 0.00 -0.204 F ATOM 13 C LIG 1 2.355 4.634 0.405 0.00 0.00 +0.030 A ATOM 14 C LIG 1 1.815 3.442 0.888 0.00 0.00 +0.002 A ENDBRANCH 1 8 BRANCH 1 15 ATOM 15 C LIG 1 2.269 0.386 2.506 0.00 0.00 +0.197 C ATOM 16 O LIG 1 3.192 -0.412 2.632 0.00 0.00 -0.286 OA BRANCH 15 18 ATOM 17 C LIG 1 1.687 0.332 4.887 0.00 0.00 +0.003 C ATOM 18 C LIG 1 1.428 0.812 3.662 0.00 0.00 +0.042 C BRANCH 17 22 ATOM 19 C LIG 1 -0.538 1.329 8.384 0.00 0.00 +0.000 A ATOM 20 C LIG 1 0.243 0.173 8.360 0.00 0.00 +0.000 A ATOM 21 C LIG 1 0.971 -0.153 7.215 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.918 0.677 6.095 0.00 0.00 +0.000 A ATOM 23 C LIG 1 0.138 1.832 6.120 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -0.590 2.159 7.264 0.00 0.00 +0.000 A ENDBRANCH 17 22 ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 4299 REMARK Name = DCSD005296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.050 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.053 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.477 2.235 0.663 0.00 0.00 +0.004 A ATOM 9 C LIG 1 3.679 2.220 -0.045 0.00 0.00 +0.002 A ATOM 10 C LIG 1 4.219 3.412 -0.528 0.00 0.00 +0.030 A ATOM 11 C LIG 1 3.557 4.619 -0.303 0.00 0.00 +0.140 A ATOM 12 F LIG 1 4.074 5.764 -0.768 0.00 0.00 -0.204 F ATOM 13 C LIG 1 2.355 4.634 0.405 0.00 0.00 +0.030 A ATOM 14 C LIG 1 1.815 3.442 0.888 0.00 0.00 +0.002 A ENDBRANCH 1 8 BRANCH 1 15 ATOM 15 C LIG 1 2.269 0.386 2.506 0.00 0.00 +0.197 C ATOM 16 O LIG 1 3.192 -0.412 2.632 0.00 0.00 -0.286 OA BRANCH 15 18 ATOM 17 C LIG 1 1.687 0.332 4.887 0.00 0.00 +0.003 C ATOM 18 C LIG 1 1.428 0.812 3.662 0.00 0.00 +0.042 C BRANCH 17 20 ATOM 19 C LIG 1 0.138 1.833 6.119 0.00 0.00 -0.000 A ATOM 20 C LIG 1 0.918 0.677 6.095 0.00 0.00 +0.000 A ATOM 21 C LIG 1 0.970 -0.153 7.216 0.00 0.00 -0.000 A ATOM 22 C LIG 1 0.242 0.174 8.360 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -0.538 1.329 8.384 0.00 0.00 -0.022 A ATOM 24 C LIG 1 -1.315 1.680 9.607 0.00 0.00 +0.031 C ATOM 25 C LIG 1 -0.591 2.159 7.263 0.00 0.00 -0.004 A ENDBRANCH 17 20 ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 4300 REMARK Name = DCSD005297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.050 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.053 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.477 2.235 0.663 0.00 0.00 +0.004 A ATOM 9 C LIG 1 3.679 2.220 -0.045 0.00 0.00 +0.002 A ATOM 10 C LIG 1 4.219 3.412 -0.528 0.00 0.00 +0.030 A ATOM 11 C LIG 1 3.557 4.619 -0.303 0.00 0.00 +0.140 A ATOM 12 F LIG 1 4.074 5.764 -0.768 0.00 0.00 -0.204 F ATOM 13 C LIG 1 2.355 4.634 0.405 0.00 0.00 +0.030 A ATOM 14 C LIG 1 1.815 3.442 0.888 0.00 0.00 +0.002 A ENDBRANCH 1 8 BRANCH 1 15 ATOM 15 C LIG 1 2.269 0.386 2.506 0.00 0.00 +0.197 C ATOM 16 O LIG 1 3.192 -0.412 2.632 0.00 0.00 -0.286 OA BRANCH 15 18 ATOM 17 C LIG 1 1.687 0.332 4.887 0.00 0.00 +0.041 C ATOM 18 C LIG 1 1.428 0.812 3.662 0.00 0.00 +0.045 C BRANCH 17 22 ATOM 19 C LIG 1 0.135 0.829 8.179 0.00 0.00 +0.044 A ATOM 20 C LIG 1 -0.597 1.633 7.336 0.00 0.00 +0.180 A ATOM 21 O LIG 1 -0.127 1.545 6.064 0.00 0.00 -0.450 OA ATOM 22 C LIG 1 0.918 0.677 6.095 0.00 0.00 +0.146 A ATOM 23 C LIG 1 1.119 0.208 7.373 0.00 0.00 +0.041 A ENDBRANCH 17 22 ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 4301 REMARK Name = DCSD005298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.050 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.053 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.477 2.235 0.663 0.00 0.00 +0.004 A ATOM 9 C LIG 1 3.679 2.220 -0.045 0.00 0.00 +0.002 A ATOM 10 C LIG 1 4.219 3.412 -0.528 0.00 0.00 +0.030 A ATOM 11 C LIG 1 3.557 4.619 -0.303 0.00 0.00 +0.140 A ATOM 12 F LIG 1 4.074 5.764 -0.768 0.00 0.00 -0.204 F ATOM 13 C LIG 1 2.355 4.634 0.405 0.00 0.00 +0.030 A ATOM 14 C LIG 1 1.815 3.442 0.888 0.00 0.00 +0.002 A ENDBRANCH 1 8 BRANCH 1 15 ATOM 15 C LIG 1 2.269 0.386 2.506 0.00 0.00 +0.197 C ATOM 16 O LIG 1 3.192 -0.412 2.632 0.00 0.00 -0.286 OA BRANCH 15 18 ATOM 17 C LIG 1 1.687 0.332 4.887 0.00 0.00 +0.003 C ATOM 18 C LIG 1 1.428 0.812 3.662 0.00 0.00 +0.042 C BRANCH 17 20 ATOM 19 C LIG 1 0.138 1.833 6.119 0.00 0.00 +0.003 A ATOM 20 C LIG 1 0.918 0.677 6.095 0.00 0.00 +0.000 A ATOM 21 C LIG 1 0.970 -0.153 7.216 0.00 0.00 +0.003 A ATOM 22 C LIG 1 0.242 0.174 8.360 0.00 0.00 +0.037 A ATOM 23 C LIG 1 -0.538 1.330 8.383 0.00 0.00 +0.139 A ATOM 24 C LIG 1 -0.590 2.159 7.263 0.00 0.00 +0.037 A BRANCH 23 25 ATOM 25 O LIG 1 -1.249 1.649 9.500 0.00 0.00 -0.471 OA ATOM 26 C LIG 1 -2.025 2.845 9.456 0.00 0.00 +0.253 C ENDBRANCH 23 25 ENDBRANCH 17 20 ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 4302 REMARK Name = DCSD005299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.268 0.385 2.504 0.00 0.00 +0.197 C ATOM 2 O LIG 1 3.191 -0.414 2.632 0.00 0.00 -0.286 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.050 C ATOM 4 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.053 C ATOM 5 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 6 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 7 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 8 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 9 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S BRANCH 3 10 ATOM 10 C LIG 1 2.476 2.234 0.662 0.00 0.00 +0.004 A ATOM 11 C LIG 1 3.677 2.219 -0.047 0.00 0.00 +0.002 A ATOM 12 C LIG 1 4.216 3.411 -0.531 0.00 0.00 +0.030 A ATOM 13 C LIG 1 3.553 4.618 -0.306 0.00 0.00 +0.140 A ATOM 14 F LIG 1 4.070 5.762 -0.773 0.00 0.00 -0.204 F ATOM 15 C LIG 1 2.352 4.633 0.402 0.00 0.00 +0.030 A ATOM 16 C LIG 1 1.813 3.441 0.886 0.00 0.00 +0.002 A ENDBRANCH 3 10 ENDBRANCH 1 3 BRANCH 1 18 ATOM 17 C LIG 1 1.677 0.333 4.895 0.00 0.00 +0.003 C ATOM 18 C LIG 1 1.426 0.811 3.660 0.00 0.00 +0.042 C BRANCH 17 23 ATOM 19 C LIG 1 -1.179 -2.164 8.397 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -1.190 -0.817 8.763 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -0.496 0.137 8.002 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.219 -0.280 6.854 0.00 0.00 +0.000 A ATOM 23 C LIG 1 0.913 0.675 6.093 0.00 0.00 +0.000 A ATOM 24 C LIG 1 0.902 2.022 6.458 0.00 0.00 +0.000 A ATOM 25 C LIG 1 0.198 2.432 7.587 0.00 0.00 +0.000 A ATOM 26 C LIG 1 0.219 -1.639 6.501 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -0.497 1.497 8.354 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -0.476 -2.574 7.269 0.00 0.00 +0.000 A ENDBRANCH 17 23 ENDBRANCH 1 18 TORSDOF 4 ENDMDL MODEL 4303 REMARK Name = DCSD005300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.053 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 1.802 3.440 0.864 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.469 2.234 0.647 0.00 0.00 +0.004 A ATOM 10 C LIG 1 3.666 2.218 -0.069 0.00 0.00 +0.002 A ATOM 11 C LIG 1 4.197 3.408 -0.566 0.00 0.00 +0.030 A ATOM 12 C LIG 1 3.530 4.614 -0.349 0.00 0.00 +0.140 A ATOM 13 F LIG 1 4.039 5.756 -0.828 0.00 0.00 -0.204 F ATOM 14 C LIG 1 2.333 4.630 0.367 0.00 0.00 +0.030 A ENDBRANCH 1 9 BRANCH 1 15 ATOM 15 C LIG 1 2.279 0.505 2.552 0.00 0.00 +0.174 C ATOM 16 O LIG 1 1.408 0.357 3.411 0.00 0.00 -0.291 OA ATOM 17 C LIG 1 3.724 0.227 2.881 0.00 0.00 +0.077 C ENDBRANCH 1 15 TORSDOF 2 ENDMDL MODEL 4304 REMARK Name = DCSD005301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.089 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.057 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.449 2.241 0.599 0.00 0.00 +0.200 C ATOM 9 O LIG 1 1.718 3.158 0.240 0.00 0.00 -0.286 OA BRANCH 8 11 ATOM 10 C LIG 1 4.518 3.391 -0.037 0.00 0.00 +0.003 C ATOM 11 C LIG 1 3.932 2.296 0.468 0.00 0.00 +0.042 C BRANCH 10 13 ATOM 12 C LIG 1 6.846 2.744 0.535 0.00 0.00 +0.001 A ATOM 13 C LIG 1 5.973 3.546 -0.199 0.00 0.00 +0.000 A ATOM 14 C LIG 1 6.478 4.497 -1.087 0.00 0.00 +0.001 A ATOM 15 C LIG 1 7.857 4.645 -1.240 0.00 0.00 +0.011 A ATOM 16 C LIG 1 8.730 3.843 -0.505 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 10.431 4.025 -0.693 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 8.225 2.892 0.383 0.00 0.00 +0.011 A ENDBRANCH 10 13 ENDBRANCH 8 11 ENDBRANCH 1 8 BRANCH 1 19 ATOM 19 C LIG 1 2.223 0.421 2.523 0.00 0.00 +0.200 C ATOM 20 O LIG 1 2.721 -0.690 2.670 0.00 0.00 -0.286 OA BRANCH 19 21 ATOM 21 C LIG 1 1.861 1.298 3.671 0.00 0.00 +0.042 C ATOM 22 C LIG 1 2.576 1.244 4.803 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 3.733 0.356 5.015 0.00 0.00 +0.000 A ATOM 24 C LIG 1 4.853 0.461 4.190 0.00 0.00 +0.001 A ATOM 25 C LIG 1 5.948 -0.379 4.390 0.00 0.00 +0.011 A ATOM 26 C LIG 1 5.924 -1.324 5.417 0.00 0.00 +0.058 A ATOM 27 CL LIG 1 7.276 -2.360 5.665 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 4.805 -1.428 6.242 0.00 0.00 +0.011 A ATOM 29 C LIG 1 3.709 -0.589 6.042 0.00 0.00 +0.001 A ENDBRANCH 22 23 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 6 ENDMDL MODEL 4305 REMARK Name = DCSD005302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.089 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.057 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.449 2.241 0.599 0.00 0.00 +0.200 C ATOM 9 O LIG 1 1.718 3.158 0.240 0.00 0.00 -0.286 OA BRANCH 8 11 ATOM 10 C LIG 1 4.518 3.391 -0.037 0.00 0.00 +0.003 C ATOM 11 C LIG 1 3.932 2.296 0.468 0.00 0.00 +0.042 C BRANCH 10 13 ATOM 12 C LIG 1 6.846 2.744 0.536 0.00 0.00 +0.001 A ATOM 13 C LIG 1 5.973 3.546 -0.199 0.00 0.00 +0.000 A ATOM 14 C LIG 1 6.479 4.497 -1.086 0.00 0.00 +0.001 A ATOM 15 C LIG 1 7.857 4.645 -1.238 0.00 0.00 +0.007 A ATOM 16 C LIG 1 8.730 3.843 -0.503 0.00 0.00 +0.035 A ATOM 17 BR LIG 1 10.598 4.044 -0.708 0.00 0.00 -0.049 Br ATOM 18 C LIG 1 8.224 2.892 0.384 0.00 0.00 +0.007 A ENDBRANCH 10 13 ENDBRANCH 8 11 ENDBRANCH 1 8 BRANCH 1 19 ATOM 19 C LIG 1 2.223 0.421 2.523 0.00 0.00 +0.200 C ATOM 20 O LIG 1 2.721 -0.690 2.670 0.00 0.00 -0.286 OA BRANCH 19 21 ATOM 21 C LIG 1 1.861 1.298 3.671 0.00 0.00 +0.042 C ATOM 22 C LIG 1 2.576 1.244 4.803 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 3.733 0.356 5.015 0.00 0.00 +0.000 A ATOM 24 C LIG 1 4.853 0.461 4.191 0.00 0.00 +0.001 A ATOM 25 C LIG 1 5.949 -0.379 4.392 0.00 0.00 +0.007 A ATOM 26 C LIG 1 5.924 -1.323 5.419 0.00 0.00 +0.035 A ATOM 27 BR LIG 1 7.409 -2.461 5.692 0.00 0.00 -0.049 Br ATOM 28 C LIG 1 4.804 -1.428 6.243 0.00 0.00 +0.007 A ATOM 29 C LIG 1 3.709 -0.588 6.042 0.00 0.00 +0.001 A ENDBRANCH 22 23 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 6 ENDMDL MODEL 4306 REMARK Name = DCSD005303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.089 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.057 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.449 2.241 0.599 0.00 0.00 +0.200 C ATOM 9 O LIG 1 3.498 2.271 -0.035 0.00 0.00 -0.286 OA BRANCH 8 11 ATOM 10 C LIG 1 2.041 4.650 0.402 0.00 0.00 +0.041 C ATOM 11 C LIG 1 1.640 3.461 0.874 0.00 0.00 +0.045 C BRANCH 10 15 ATOM 12 C LIG 1 0.646 8.040 0.620 0.00 0.00 +0.044 A ATOM 13 C LIG 1 -0.258 7.259 1.301 0.00 0.00 +0.180 A ATOM 14 O LIG 1 0.138 5.959 1.302 0.00 0.00 -0.450 OA ATOM 15 C LIG 1 1.308 5.910 0.612 0.00 0.00 +0.146 A ATOM 16 C LIG 1 1.664 7.163 0.172 0.00 0.00 +0.041 A ENDBRANCH 10 15 ENDBRANCH 8 11 ENDBRANCH 1 8 BRANCH 1 17 ATOM 17 C LIG 1 2.223 0.421 2.523 0.00 0.00 +0.200 C ATOM 18 O LIG 1 1.357 0.251 3.375 0.00 0.00 -0.286 OA BRANCH 17 19 ATOM 19 C LIG 1 3.661 0.121 2.767 0.00 0.00 +0.045 C ATOM 20 C LIG 1 4.310 0.739 3.765 0.00 0.00 +0.041 C BRANCH 20 21 ATOM 21 C LIG 1 3.698 1.724 4.673 0.00 0.00 +0.146 A ATOM 22 O LIG 1 2.656 2.508 4.292 0.00 0.00 -0.450 OA ATOM 23 C LIG 1 2.347 3.290 5.359 0.00 0.00 +0.180 A ATOM 24 C LIG 1 3.181 3.014 6.418 0.00 0.00 +0.044 A ATOM 25 C LIG 1 4.058 1.996 5.972 0.00 0.00 +0.041 A ENDBRANCH 20 21 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 6 ENDMDL MODEL 4307 REMARK Name = DCSD005304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.089 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.057 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.449 2.241 0.599 0.00 0.00 +0.200 C ATOM 9 O LIG 1 1.718 3.158 0.240 0.00 0.00 -0.286 OA BRANCH 8 11 ATOM 10 C LIG 1 4.529 3.392 -0.039 0.00 0.00 +0.003 C ATOM 11 C LIG 1 3.932 2.296 0.468 0.00 0.00 +0.042 C BRANCH 10 16 ATOM 12 C LIG 1 8.194 6.617 1.641 0.00 0.00 +0.000 A ATOM 13 C LIG 1 8.832 5.678 0.830 0.00 0.00 +0.000 A ATOM 14 C LIG 1 8.102 4.651 0.211 0.00 0.00 +0.000 A ATOM 15 C LIG 1 6.704 4.574 0.419 0.00 0.00 +0.000 A ATOM 16 C LIG 1 5.973 3.546 -0.199 0.00 0.00 +0.000 A ATOM 17 C LIG 1 6.611 2.608 -1.011 0.00 0.00 +0.000 A ATOM 18 C LIG 1 7.986 2.683 -1.215 0.00 0.00 +0.000 A ATOM 19 C LIG 1 6.078 5.527 1.239 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.727 3.698 -0.609 0.00 0.00 +0.000 A ATOM 21 C LIG 1 6.820 6.541 1.846 0.00 0.00 +0.000 A ENDBRANCH 10 16 ENDBRANCH 8 11 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 C LIG 1 2.223 0.421 2.523 0.00 0.00 +0.200 C ATOM 23 O LIG 1 2.721 -0.690 2.670 0.00 0.00 -0.286 OA BRANCH 22 24 ATOM 24 C LIG 1 1.861 1.298 3.671 0.00 0.00 +0.042 C ATOM 25 C LIG 1 2.576 1.244 4.803 0.00 0.00 +0.003 C BRANCH 25 26 ATOM 26 C LIG 1 3.733 0.356 5.015 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.055 0.748 4.746 0.00 0.00 +0.000 A ATOM 28 C LIG 1 6.109 -0.168 4.979 0.00 0.00 +0.000 A ATOM 29 C LIG 1 5.810 -1.448 5.473 0.00 0.00 +0.000 A ATOM 30 C LIG 1 4.491 -1.820 5.735 0.00 0.00 +0.000 A ATOM 31 C LIG 1 7.430 0.224 4.710 0.00 0.00 +0.000 A ATOM 32 C LIG 1 7.709 1.500 4.219 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.672 2.400 3.990 0.00 0.00 +0.000 A ATOM 34 C LIG 1 5.353 2.027 4.252 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.455 -0.920 5.506 0.00 0.00 +0.000 A ENDBRANCH 25 26 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 6 ENDMDL MODEL 4308 REMARK Name = DCSD005305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.333 -0.988 0.605 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.874 -0.277 1.170 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.985 -1.438 -1.611 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -3.611 -4.403 2.700 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -3.828 -4.306 1.325 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.404 -3.174 0.630 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.763 -2.137 1.310 0.00 0.00 +0.073 A ATOM 9 C LIG 1 -2.547 -2.234 2.684 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -2.971 -3.367 3.379 0.00 0.00 +0.001 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.604 1.730 -0.347 0.00 0.00 +0.014 C ATOM 13 C LIG 1 -2.875 2.810 -1.387 0.00 0.00 +0.001 C ATOM 14 C LIG 1 -3.147 2.016 -2.650 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -2.101 0.907 -2.608 0.00 0.00 +0.014 C BRANCH 11 16 ATOM 16 C LIG 1 -0.412 0.656 -0.780 0.00 0.00 +0.087 C ATOM 17 N LIG 1 -0.004 1.543 0.074 0.00 0.00 -0.038 NA ATOM 18 C LIG 1 0.489 -0.346 -1.459 0.00 0.00 +0.051 C BRANCH 17 19 ATOM 19 O LIG 1 1.375 1.448 0.274 0.00 0.00 -0.144 OA ATOM 20 H LIG 1 1.528 2.158 0.921 0.00 0.00 +0.000 HD ENDBRANCH 17 19 ENDBRANCH 11 16 ENDBRANCH 3 11 TORSDOF 4 ENDMDL MODEL 4309 REMARK Name = DCSD005306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.630 1.874 -0.010 0.00 0.00 +0.148 C ATOM 2 N LIG 1 0.719 1.898 0.607 0.00 0.00 -0.249 N ATOM 3 C LIG 1 1.094 0.711 1.278 0.00 0.00 +0.257 C ATOM 4 O LIG 1 2.118 0.462 1.890 0.00 0.00 -0.269 OA ATOM 5 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.102 C ATOM 6 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.058 C ATOM 7 S LIG 1 -1.475 -2.488 1.217 0.00 0.00 -0.106 S ATOM 8 C LIG 1 -0.687 -4.013 1.822 0.00 0.00 +0.075 C ATOM 9 C LIG 1 0.235 -3.638 2.971 0.00 0.00 +0.075 C ATOM 10 S LIG 1 1.182 -2.168 2.470 0.00 0.00 -0.106 S ATOM 11 C LIG 1 -1.067 0.453 0.262 0.00 0.00 +0.197 C ATOM 12 O LIG 1 -2.118 -0.052 -0.098 0.00 0.00 -0.289 OA ENDROOT BRANCH 2 13 ATOM 13 C LIG 1 1.557 3.010 0.529 0.00 0.00 +0.055 A ATOM 14 C LIG 1 1.486 3.862 -0.573 0.00 0.00 +0.016 A ATOM 15 C LIG 1 2.324 4.974 -0.650 0.00 0.00 +0.013 A ATOM 16 C LIG 1 3.233 5.235 0.375 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 4.267 6.608 0.280 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 3.304 4.384 1.477 0.00 0.00 +0.013 A ATOM 19 C LIG 1 2.466 3.271 1.554 0.00 0.00 +0.016 A ENDBRANCH 2 13 BRANCH 1 20 ATOM 20 C LIG 1 -1.589 2.868 0.624 0.00 0.00 +0.074 C BRANCH 20 23 ATOM 21 C LIG 1 -2.812 1.605 3.951 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -2.709 1.787 2.577 0.00 0.00 +0.015 A ATOM 23 C LIG 1 -1.728 2.646 2.108 0.00 0.00 +0.061 A ATOM 24 N LIG 1 -0.865 3.316 2.904 0.00 0.00 -0.248 NA ATOM 25 C LIG 1 -0.995 3.114 4.234 0.00 0.00 +0.098 A ATOM 26 C LIG 1 -1.942 2.277 4.803 0.00 0.00 +0.021 A ENDBRANCH 20 23 ENDBRANCH 1 20 TORSDOF 3 ENDMDL MODEL 4310 REMARK Name = DCSD005307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.004 0.896 2.072 0.00 0.00 +0.206 C ATOM 2 O LIG 1 0.478 0.602 3.163 0.00 0.00 -0.286 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.695 -0.122 1.213 0.00 0.00 +0.119 C ATOM 4 C LIG 1 0.019 -1.181 0.814 0.00 0.00 +0.063 C ATOM 5 S LIG 1 -0.670 -2.427 -0.186 0.00 0.00 -0.106 S ATOM 6 C LIG 1 0.917 -3.239 -0.552 0.00 0.00 +0.075 C ATOM 7 C LIG 1 1.804 -3.104 0.675 0.00 0.00 +0.075 C ATOM 8 S LIG 1 1.686 -1.386 1.264 0.00 0.00 -0.106 S BRANCH 3 9 ATOM 9 C LIG 1 -2.057 -0.008 0.811 0.00 0.00 +0.105 C ATOM 10 N LIG 1 -3.166 0.079 0.480 0.00 0.00 -0.191 NA ENDBRANCH 3 9 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 C LIG 1 0.073 2.288 1.538 0.00 0.00 +0.043 C ATOM 12 C LIG 1 0.095 3.326 2.389 0.00 0.00 +0.003 C BRANCH 12 13 ATOM 13 C LIG 1 0.048 3.204 3.857 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.044 2.590 4.470 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -1.089 2.473 5.859 0.00 0.00 +0.011 A ATOM 16 C LIG 1 -0.042 2.970 6.635 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 -0.096 2.826 8.349 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 1.050 3.584 6.021 0.00 0.00 +0.011 A ATOM 19 C LIG 1 1.095 3.701 4.632 0.00 0.00 +0.001 A ENDBRANCH 12 13 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 4311 REMARK Name = DCSD005308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.005 -0.045 -0.418 0.00 0.00 +0.201 C ATOM 2 O LIG 1 -1.044 -0.349 -0.974 0.00 0.00 -0.286 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.503 -0.774 0.785 0.00 0.00 +0.107 C ATOM 4 C LIG 1 -0.273 -0.744 1.874 0.00 0.00 +0.058 C ATOM 5 S LIG 1 -1.792 0.102 1.895 0.00 0.00 -0.106 S ATOM 6 C LIG 1 -2.346 -0.593 3.483 0.00 0.00 +0.075 C ATOM 7 C LIG 1 -1.120 -0.783 4.362 0.00 0.00 +0.075 C ATOM 8 S LIG 1 0.182 -1.550 3.347 0.00 0.00 -0.106 S BRANCH 3 9 ATOM 9 C LIG 1 1.791 -1.519 0.885 0.00 0.00 +0.288 C ATOM 10 O LIG 1 2.673 -1.203 1.679 0.00 0.00 -0.267 OA ATOM 11 N LIG 1 1.903 -2.561 -0.005 0.00 0.00 -0.084 N ATOM 12 H LIG 1 2.743 -3.131 -0.032 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 1.181 -2.796 -0.678 0.00 0.00 +0.000 HD ENDBRANCH 3 9 ENDBRANCH 1 3 BRANCH 1 15 ATOM 14 C LIG 1 0.908 1.354 -2.215 0.00 0.00 +0.003 C ATOM 15 C LIG 1 0.890 1.048 -0.910 0.00 0.00 +0.042 C BRANCH 14 17 ATOM 16 C LIG 1 -0.818 1.404 -4.001 0.00 0.00 +0.006 A ATOM 17 C LIG 1 0.098 0.676 -3.242 0.00 0.00 +0.001 A ATOM 18 C LIG 1 0.248 -0.695 -3.455 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -0.519 -1.337 -4.427 0.00 0.00 +0.075 A ATOM 20 C LIG 1 -1.435 -0.609 -5.186 0.00 0.00 +0.290 A ATOM 21 C LIG 1 -1.584 0.761 -4.973 0.00 0.00 +0.075 A BRANCH 20 22 ATOM 22 N LIG 1 -2.215 -1.263 -6.176 0.00 0.00 +0.081 N ATOM 23 O LIG 1 -2.065 -2.497 -6.352 0.00 0.00 +0.042 OA ATOM 24 O LIG 1 -3.034 -0.590 -6.848 0.00 0.00 -0.576 OA ENDBRANCH 20 22 ENDBRANCH 14 17 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 4312 REMARK Name = DCSD005309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.469 2.246 0.632 0.00 0.00 +0.203 C ATOM 2 O LIG 1 2.192 2.540 -0.526 0.00 0.00 -0.286 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.604 1.347 1.451 0.00 0.00 +0.130 C ATOM 4 C LIG 1 1.372 0.102 1.009 0.00 0.00 +0.060 C ATOM 5 S LIG 1 2.170 -0.466 -0.428 0.00 0.00 -0.107 S ATOM 6 C LIG 1 0.755 -1.133 -1.347 0.00 0.00 +0.064 C ATOM 7 C LIG 1 -0.047 -2.159 -0.553 0.00 0.00 +0.024 C ATOM 8 C LIG 1 -0.767 -1.559 0.652 0.00 0.00 +0.064 C ATOM 9 S LIG 1 0.367 -0.970 1.940 0.00 0.00 -0.107 S BRANCH 3 10 ATOM 10 C LIG 1 0.899 1.773 2.741 0.00 0.00 +0.392 C ATOM 11 O LIG 1 -0.237 2.306 2.579 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 1.531 1.545 3.812 0.00 0.00 -0.240 OA ENDBRANCH 3 10 ENDBRANCH 1 3 BRANCH 1 14 ATOM 13 C LIG 1 4.204 3.943 0.969 0.00 0.00 +0.003 C ATOM 14 C LIG 1 3.701 2.746 1.306 0.00 0.00 +0.042 C BRANCH 13 16 ATOM 15 C LIG 1 4.372 5.209 -1.162 0.00 0.00 -0.000 A ATOM 16 C LIG 1 3.621 4.838 -0.046 0.00 0.00 +0.000 A ATOM 17 C LIG 1 2.319 5.313 0.108 0.00 0.00 -0.000 A ATOM 18 C LIG 1 1.767 6.160 -0.853 0.00 0.00 -0.004 A ATOM 19 C LIG 1 2.517 6.531 -1.969 0.00 0.00 -0.022 A ATOM 20 C LIG 1 1.928 7.438 -2.996 0.00 0.00 +0.031 C ATOM 21 C LIG 1 3.820 6.056 -2.123 0.00 0.00 -0.004 A ENDBRANCH 13 16 ENDBRANCH 1 14 TORSDOF 4 ENDMDL MODEL 4313 REMARK Name = DCSD005310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.472 1.657 -2.159 0.00 0.00 +0.009 C ATOM 2 C LIG 1 0.516 1.329 -0.859 0.00 0.00 +0.043 C ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 -1.955 0.049 -4.522 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -1.416 0.859 -3.523 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -0.056 0.783 -3.221 0.00 0.00 +0.070 A ATOM 6 C LIG 1 0.765 -0.103 -3.920 0.00 0.00 +0.290 A ATOM 7 C LIG 1 0.226 -0.913 -4.919 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -1.134 -0.837 -5.220 0.00 0.00 +0.006 A BRANCH 6 9 ATOM 9 N LIG 1 2.156 -0.207 -3.635 0.00 0.00 +0.081 N ATOM 10 O LIG 1 2.536 -1.032 -2.772 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 2.957 0.529 -4.257 0.00 0.00 -0.576 OA ENDBRANCH 6 9 ENDBRANCH 1 5 BRANCH 2 12 ATOM 12 C LIG 1 0.007 0.001 -0.413 0.00 0.00 +0.203 C ATOM 13 O LIG 1 -0.886 -0.591 -1.010 0.00 0.00 -0.286 OA BRANCH 12 14 ATOM 14 C LIG 1 0.670 -0.575 0.795 0.00 0.00 +0.130 C ATOM 15 C LIG 1 -0.077 -0.833 1.875 0.00 0.00 +0.060 C ATOM 16 S LIG 1 -1.787 -0.517 1.904 0.00 0.00 -0.106 S ATOM 17 C LIG 1 -2.091 -1.409 3.461 0.00 0.00 +0.075 C ATOM 18 C LIG 1 -0.871 -1.229 4.348 0.00 0.00 +0.075 C ATOM 19 S LIG 1 0.609 -1.504 3.325 0.00 0.00 -0.106 S BRANCH 14 20 ATOM 20 C LIG 1 2.175 -0.832 0.907 0.00 0.00 +0.392 C ATOM 21 O LIG 1 2.858 0.154 1.311 0.00 0.00 -0.240 OA ATOM 22 O LIG 1 2.558 -1.994 0.585 0.00 0.00 -0.240 OA ENDBRANCH 14 20 ENDBRANCH 12 14 ENDBRANCH 2 12 TORSDOF 5 ENDMDL MODEL 4314 REMARK Name = DCSD005311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.719 1.898 0.607 0.00 0.00 -0.249 N ATOM 2 C LIG 1 -0.630 1.874 -0.010 0.00 0.00 +0.146 C ATOM 3 C LIG 1 -1.067 0.453 0.262 0.00 0.00 +0.197 C ATOM 4 O LIG 1 -2.118 -0.052 -0.098 0.00 0.00 -0.289 OA ATOM 5 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.102 C ATOM 6 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.058 C ATOM 7 S LIG 1 -1.475 -2.488 1.217 0.00 0.00 -0.106 S ATOM 8 C LIG 1 -0.687 -4.013 1.822 0.00 0.00 +0.075 C ATOM 9 C LIG 1 0.235 -3.638 2.971 0.00 0.00 +0.075 C ATOM 10 S LIG 1 1.182 -2.168 2.470 0.00 0.00 -0.106 S ATOM 11 C LIG 1 1.094 0.711 1.278 0.00 0.00 +0.257 C ATOM 12 O LIG 1 2.118 0.462 1.890 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 16 ATOM 13 C LIG 1 3.234 5.235 0.375 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.325 4.974 -0.651 0.00 0.00 +0.001 A ATOM 15 C LIG 1 1.486 3.862 -0.573 0.00 0.00 +0.015 A ATOM 16 C LIG 1 1.557 3.010 0.529 0.00 0.00 +0.054 A ATOM 17 C LIG 1 2.466 3.271 1.554 0.00 0.00 +0.015 A ATOM 18 C LIG 1 3.304 4.383 1.477 0.00 0.00 +0.001 A ENDBRANCH 1 16 BRANCH 2 19 ATOM 19 C LIG 1 -1.589 2.868 0.624 0.00 0.00 +0.061 C BRANCH 19 20 ATOM 20 C LIG 1 -2.971 2.769 0.033 0.00 0.00 +0.049 A ATOM 21 C LIG 1 -4.077 2.457 0.824 0.00 0.00 +0.286 A ATOM 22 C LIG 1 -5.345 2.375 0.248 0.00 0.00 +0.075 A ATOM 23 C LIG 1 -5.507 2.605 -1.118 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -4.401 2.918 -1.908 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.133 3.000 -1.333 0.00 0.00 +0.002 A BRANCH 21 26 ATOM 26 N LIG 1 -3.936 2.220 2.219 0.00 0.00 +0.081 N ATOM 27 O LIG 1 -4.036 3.188 3.011 0.00 0.00 +0.042 OA ATOM 28 O LIG 1 -3.716 1.052 2.616 0.00 0.00 -0.576 OA ENDBRANCH 21 26 ENDBRANCH 19 20 ENDBRANCH 2 19 TORSDOF 4 ENDMDL MODEL 4315 REMARK Name = DCSD005312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.347 3.926 3.822 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.117 3.837 3.163 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.852 2.673 2.468 0.00 0.00 +0.042 A ATOM 4 C LIG 1 1.644 2.338 1.699 0.00 0.00 +0.200 C ATOM 5 O LIG 1 0.662 3.030 1.539 0.00 0.00 -0.286 OA ATOM 6 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.089 C ATOM 7 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.057 C ATOM 8 S LIG 1 -0.424 0.995 -0.133 0.00 0.00 -0.107 S ATOM 9 C LIG 1 -1.608 -0.301 0.325 0.00 0.00 +0.064 C ATOM 10 C LIG 1 -1.257 -1.667 -0.256 0.00 0.00 +0.024 C ATOM 11 C LIG 1 0.025 -2.257 0.324 0.00 0.00 +0.064 C ATOM 12 S LIG 1 1.511 -1.322 -0.134 0.00 0.00 -0.107 S ATOM 13 C LIG 1 3.244 0.506 1.620 0.00 0.00 +0.200 C ATOM 14 O LIG 1 3.789 -0.550 1.384 0.00 0.00 -0.286 OA ATOM 15 C LIG 1 3.772 1.620 2.422 0.00 0.00 +0.042 A ATOM 16 C LIG 1 4.990 1.694 3.069 0.00 0.00 +0.003 A ATOM 17 C LIG 1 5.273 2.866 3.775 0.00 0.00 +0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 4316 REMARK Name = DCSD005314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.014 -5.298 0.466 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -0.351 -5.362 1.414 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.341 -4.178 -0.279 0.00 0.00 +0.252 C ATOM 4 O LIG 1 -0.019 -3.922 -1.436 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 1.083 -7.432 0.942 0.00 0.00 +0.020 A ATOM 6 C LIG 1 0.831 -6.380 0.061 0.00 0.00 +0.074 A ATOM 7 C LIG 1 1.385 -6.396 -1.219 0.00 0.00 +0.020 A ATOM 8 C LIG 1 2.190 -7.462 -1.618 0.00 0.00 +0.038 A ATOM 9 C LIG 1 2.442 -8.514 -0.737 0.00 0.00 +0.139 A ATOM 10 C LIG 1 1.888 -8.498 0.543 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 3.228 -9.555 -1.126 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 3.444 -10.596 -0.175 0.00 0.00 +0.253 C ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 -1.240 -3.236 0.517 0.00 0.00 +0.136 C ATOM 14 C LIG 1 -2.697 -3.658 0.343 0.00 0.00 +0.018 C BRANCH 13 15 ATOM 15 C LIG 1 -1.042 -1.772 0.133 0.00 0.00 +0.159 C ATOM 16 O LIG 1 -1.949 -1.079 -0.328 0.00 0.00 -0.296 OA ATOM 17 C LIG 1 0.344 -1.208 0.320 0.00 0.00 +0.073 C ENDBRANCH 13 15 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 4317 REMARK Name = DCSD005315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.512 1.089 -3.741 0.00 0.00 -0.179 N ATOM 2 H LIG 1 0.853 0.226 -4.160 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.018 1.404 -2.485 0.00 0.00 +0.252 C ATOM 4 O LIG 1 0.758 2.392 -1.804 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -2.263 3.315 -5.982 0.00 0.00 -0.000 A ATOM 6 C LIG 1 -1.756 2.122 -6.498 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -0.835 1.379 -5.760 0.00 0.00 -0.006 A ATOM 8 C LIG 1 -0.309 0.105 -6.337 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -0.421 1.828 -4.506 0.00 0.00 +0.069 A ATOM 10 C LIG 1 -0.928 3.021 -3.990 0.00 0.00 +0.016 A ATOM 11 C LIG 1 -1.849 3.764 -4.729 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 2.009 0.346 -1.995 0.00 0.00 +0.136 C BRANCH 12 13 ATOM 13 C LIG 1 1.972 0.200 -0.473 0.00 0.00 +0.159 C ATOM 14 O LIG 1 2.682 0.870 0.276 0.00 0.00 -0.296 OA ATOM 15 C LIG 1 0.976 -0.786 0.082 0.00 0.00 +0.073 C ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C LIG 1 3.415 0.697 -2.509 0.00 0.00 +0.017 C ATOM 17 C LIG 1 4.459 -0.335 -2.102 0.00 0.00 +0.001 C ENDBRANCH 12 16 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 4318 REMARK Name = DCSD005316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.061 0.283 -0.052 0.00 0.00 +0.135 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.774 -0.942 -0.676 0.00 0.00 +0.159 C ATOM 3 O LIG 1 0.835 -1.110 -1.896 0.00 0.00 -0.296 OA ATOM 4 C LIG 1 1.369 -1.974 0.254 0.00 0.00 +0.073 C ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.046 1.132 0.802 0.00 0.00 +0.181 C ATOM 6 O LIG 1 0.867 1.329 2.005 0.00 0.00 -0.291 OA BRANCH 5 7 ATOM 7 C LIG 1 2.263 1.737 0.201 0.00 0.00 +0.035 A ATOM 8 C LIG 1 3.462 1.024 0.185 0.00 0.00 +0.003 A ATOM 9 C LIG 1 4.604 1.591 -0.379 0.00 0.00 +0.000 A ATOM 10 C LIG 1 4.548 2.873 -0.928 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.349 3.586 -0.913 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.207 3.018 -0.348 0.00 0.00 +0.003 A ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 13 ATOM 13 C LIG 1 -1.053 -0.257 0.902 0.00 0.00 +0.121 C BRANCH 13 14 ATOM 14 C LIG 1 -2.067 -1.086 0.227 0.00 0.00 +0.074 C ATOM 15 N LIG 1 -2.867 -1.740 -0.301 0.00 0.00 -0.196 NA ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 1 16 ATOM 16 C LIG 1 -0.571 1.152 -1.183 0.00 0.00 +0.121 C BRANCH 16 17 ATOM 17 C LIG 1 -1.330 2.309 -0.681 0.00 0.00 +0.074 C ATOM 18 N LIG 1 -1.927 3.224 -0.288 0.00 0.00 -0.196 NA ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 4319 REMARK Name = DCSD005317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.333 -0.988 0.605 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.874 -0.277 1.170 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.985 -1.438 -1.611 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 -2.972 -3.367 3.379 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -3.612 -4.403 2.699 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -4.066 -5.614 3.441 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -3.828 -4.306 1.324 0.00 0.00 -0.003 A ATOM 9 C LIG 1 -3.404 -3.173 0.629 0.00 0.00 +0.016 A ATOM 10 C LIG 1 -2.763 -2.137 1.310 0.00 0.00 +0.073 A ATOM 11 C LIG 1 -2.547 -2.234 2.684 0.00 0.00 +0.016 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.105 C ATOM 13 C LIG 1 -2.604 1.730 -0.347 0.00 0.00 +0.014 C ATOM 14 C LIG 1 -2.875 2.810 -1.387 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -3.147 2.016 -2.650 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -2.101 0.907 -2.608 0.00 0.00 +0.014 C BRANCH 12 17 ATOM 17 C LIG 1 -0.412 0.656 -0.780 0.00 0.00 +0.087 C ATOM 18 N LIG 1 -0.004 1.543 0.074 0.00 0.00 -0.038 NA ATOM 19 C LIG 1 0.489 -0.346 -1.459 0.00 0.00 +0.051 C BRANCH 18 20 ATOM 20 O LIG 1 1.375 1.448 0.274 0.00 0.00 -0.144 OA ATOM 21 H LIG 1 1.528 2.158 0.921 0.00 0.00 +0.000 HD ENDBRANCH 18 20 ENDBRANCH 12 17 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 4320 REMARK Name = DCSD005318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.275 -1.211 -1.776 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -3.368 -0.631 -2.607 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.214 -1.260 0.324 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 -4.628 -4.490 -0.713 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -5.401 -4.838 -1.820 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -6.155 -6.125 -1.828 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -5.472 -3.982 -2.919 0.00 0.00 -0.007 A ATOM 9 C LIG 1 -4.769 -2.777 -2.911 0.00 0.00 -0.007 A ATOM 10 C LIG 1 -4.866 -1.878 -4.101 0.00 0.00 +0.032 C ATOM 11 C LIG 1 -3.996 -2.429 -1.804 0.00 0.00 +0.069 A ATOM 12 C LIG 1 -3.925 -3.285 -0.705 0.00 0.00 +0.016 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -1.008 0.481 -2.377 0.00 0.00 +0.014 C ATOM 15 C LIG 1 0.273 1.242 -2.057 0.00 0.00 +0.001 C ATOM 16 C LIG 1 0.476 0.974 -0.579 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -0.928 1.090 0.003 0.00 0.00 +0.014 C BRANCH 13 18 ATOM 18 C LIG 1 -2.958 1.623 -1.358 0.00 0.00 +0.087 C ATOM 19 N LIG 1 -3.026 2.178 -2.529 0.00 0.00 -0.038 NA ATOM 20 C LIG 1 -3.904 1.923 -0.221 0.00 0.00 +0.051 C BRANCH 19 21 ATOM 21 O LIG 1 -4.084 3.087 -2.592 0.00 0.00 -0.144 OA ATOM 22 H LIG 1 -4.008 3.413 -3.505 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 4321 REMARK Name = DCSD005319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.333 -0.988 0.605 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.874 -0.277 1.170 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.985 -1.438 -1.611 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -3.626 -4.419 2.663 0.00 0.00 -0.000 A ATOM 6 C LIG 1 -2.988 -3.394 3.361 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -2.556 -2.253 2.684 0.00 0.00 -0.006 A ATOM 8 C LIG 1 -1.875 -1.171 3.457 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -2.763 -2.137 1.310 0.00 0.00 +0.069 A ATOM 10 C LIG 1 -3.402 -3.163 0.612 0.00 0.00 +0.016 A ATOM 11 C LIG 1 -3.833 -4.303 1.289 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.105 C ATOM 13 C LIG 1 -2.604 1.730 -0.347 0.00 0.00 +0.014 C ATOM 14 C LIG 1 -2.875 2.810 -1.387 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -3.147 2.016 -2.650 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -2.101 0.907 -2.608 0.00 0.00 +0.014 C BRANCH 12 17 ATOM 17 C LIG 1 -0.412 0.656 -0.780 0.00 0.00 +0.087 C ATOM 18 N LIG 1 -0.004 1.543 0.074 0.00 0.00 -0.038 NA ATOM 19 C LIG 1 0.489 -0.346 -1.459 0.00 0.00 +0.051 C BRANCH 18 20 ATOM 20 O LIG 1 1.375 1.448 0.274 0.00 0.00 -0.144 OA ATOM 21 H LIG 1 1.528 2.158 0.921 0.00 0.00 +0.000 HD ENDBRANCH 18 20 ENDBRANCH 12 17 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 4322 REMARK Name = DCSD005320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.333 -0.988 0.605 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.874 -0.277 1.170 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.985 -1.438 -1.611 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -2.547 -2.234 2.684 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -2.763 -2.137 1.310 0.00 0.00 +0.074 A ATOM 7 C LIG 1 -3.404 -3.173 0.630 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -3.828 -4.306 1.324 0.00 0.00 +0.038 A ATOM 9 C LIG 1 -3.612 -4.403 2.699 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -2.971 -3.367 3.379 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 -4.026 -5.508 3.377 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 -3.773 -5.542 4.780 0.00 0.00 +0.253 C ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -2.604 1.730 -0.347 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -2.875 2.810 -1.387 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -3.147 2.016 -2.650 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -2.101 0.907 -2.608 0.00 0.00 +0.014 C BRANCH 13 18 ATOM 18 C LIG 1 -0.412 0.656 -0.780 0.00 0.00 +0.087 C ATOM 19 N LIG 1 -0.004 1.543 0.074 0.00 0.00 -0.038 NA ATOM 20 C LIG 1 0.489 -0.346 -1.459 0.00 0.00 +0.051 C BRANCH 19 21 ATOM 21 O LIG 1 1.375 1.448 0.274 0.00 0.00 -0.144 OA ATOM 22 H LIG 1 1.528 2.158 0.921 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 4323 REMARK Name = DCSD005321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.333 -0.988 0.605 0.00 0.00 -0.176 N ATOM 2 H LIG 1 -1.874 -0.277 1.170 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.985 -1.438 -1.611 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.833 -4.304 1.297 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -3.402 -3.165 0.616 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -2.763 -2.137 1.310 0.00 0.00 +0.107 A ATOM 8 C LIG 1 -2.555 -2.248 2.684 0.00 0.00 +0.154 A ATOM 9 C LIG 1 -2.985 -3.387 3.365 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -3.624 -4.415 2.672 0.00 0.00 +0.003 A BRANCH 8 11 ATOM 11 O LIG 1 -1.933 -1.256 3.381 0.00 0.00 -0.470 OA ATOM 12 C LIG 1 -0.514 -1.337 3.497 0.00 0.00 +0.253 C ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -2.604 1.730 -0.347 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -2.875 2.810 -1.387 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -3.147 2.016 -2.650 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -2.101 0.907 -2.608 0.00 0.00 +0.014 C BRANCH 13 18 ATOM 18 C LIG 1 -0.412 0.656 -0.780 0.00 0.00 +0.087 C ATOM 19 N LIG 1 -0.004 1.543 0.074 0.00 0.00 -0.038 NA ATOM 20 C LIG 1 0.489 -0.346 -1.459 0.00 0.00 +0.051 C BRANCH 19 21 ATOM 21 O LIG 1 1.375 1.448 0.274 0.00 0.00 -0.144 OA ATOM 22 H LIG 1 1.528 2.158 0.921 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 4324 REMARK Name = DCSD005322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.693 -0.755 -2.618 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.739 -0.879 -1.272 0.00 0.00 +0.043 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.792 -2.895 -3.169 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.374 -1.624 -3.564 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.609 -1.187 -4.868 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.263 -2.020 -5.776 0.00 0.00 +0.011 A ATOM 7 C LIG 1 2.681 -3.290 -5.380 0.00 0.00 +0.058 A ATOM 8 CL LIG 1 3.488 -4.318 -6.500 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 2.446 -3.728 -4.077 0.00 0.00 +0.011 A ENDBRANCH 1 4 BRANCH 2 10 ATOM 10 C LIG 1 0.011 0.088 -0.400 0.00 0.00 +0.203 C ATOM 11 O LIG 1 -0.617 1.036 -0.863 0.00 0.00 -0.286 OA BRANCH 10 12 ATOM 12 C LIG 1 0.112 -0.118 1.078 0.00 0.00 +0.085 C ATOM 13 BR LIG 1 1.820 0.023 1.833 0.00 0.00 -0.045 Br ATOM 14 C LIG 1 -0.966 -0.339 1.839 0.00 0.00 +0.060 C ATOM 15 S LIG 1 -2.567 -0.402 1.164 0.00 0.00 -0.106 S ATOM 16 C LIG 1 -3.354 -1.051 2.671 0.00 0.00 +0.075 C ATOM 17 C LIG 1 -2.631 -0.457 3.869 0.00 0.00 +0.075 C ATOM 18 S LIG 1 -0.842 -0.578 3.557 0.00 0.00 -0.106 S ENDBRANCH 10 12 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 4325 REMARK Name = DCSD005323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.333 -0.988 0.605 0.00 0.00 -0.178 N ATOM 2 H LIG 1 -1.874 -0.277 1.170 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.985 -1.438 -1.611 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.837 -4.301 1.264 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.400 -3.155 0.600 0.00 0.00 +0.018 A ATOM 7 C LIG 1 -2.763 -2.137 1.310 0.00 0.00 +0.084 A ATOM 8 C LIG 1 -2.562 -2.266 2.684 0.00 0.00 +0.073 A ATOM 9 CL LIG 1 -1.781 -1.028 3.603 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -2.999 -3.412 3.349 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -3.636 -4.430 2.639 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.105 C ATOM 13 C LIG 1 -2.604 1.730 -0.347 0.00 0.00 +0.014 C ATOM 14 C LIG 1 -2.875 2.810 -1.387 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -3.147 2.016 -2.650 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -2.101 0.907 -2.608 0.00 0.00 +0.014 C BRANCH 12 17 ATOM 17 C LIG 1 -0.412 0.656 -0.780 0.00 0.00 +0.087 C ATOM 18 N LIG 1 -0.004 1.543 0.074 0.00 0.00 -0.038 NA ATOM 19 C LIG 1 0.489 -0.346 -1.459 0.00 0.00 +0.051 C BRANCH 18 20 ATOM 20 O LIG 1 1.375 1.448 0.274 0.00 0.00 -0.144 OA ATOM 21 H LIG 1 1.528 2.158 0.921 0.00 0.00 +0.000 HD ENDBRANCH 18 20 ENDBRANCH 12 17 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 4326 REMARK Name = DCSD005324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.333 -0.988 0.605 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.874 -0.277 1.170 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.467 -0.730 -0.753 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.985 -1.438 -1.611 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -2.547 -2.234 2.684 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.763 -2.137 1.310 0.00 0.00 +0.073 A ATOM 7 C LIG 1 -3.403 -3.174 0.630 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -3.827 -4.307 1.324 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -3.611 -4.403 2.699 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 -4.134 -5.801 3.556 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 -2.971 -3.367 3.379 0.00 0.00 +0.013 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 -1.878 0.606 -1.112 0.00 0.00 +0.105 C ATOM 13 C LIG 1 -2.604 1.730 -0.347 0.00 0.00 +0.014 C ATOM 14 C LIG 1 -2.875 2.810 -1.387 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -3.147 2.016 -2.650 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -2.101 0.907 -2.608 0.00 0.00 +0.014 C BRANCH 12 17 ATOM 17 C LIG 1 -0.412 0.656 -0.780 0.00 0.00 +0.087 C ATOM 18 N LIG 1 -0.004 1.543 0.074 0.00 0.00 -0.038 NA ATOM 19 C LIG 1 0.489 -0.346 -1.459 0.00 0.00 +0.051 C BRANCH 18 20 ATOM 20 O LIG 1 1.375 1.448 0.274 0.00 0.00 -0.144 OA ATOM 21 H LIG 1 1.528 2.158 0.921 0.00 0.00 +0.000 HD ENDBRANCH 18 20 ENDBRANCH 12 17 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 4327 REMARK Name = DCSD005325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.472 1.657 -2.159 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.516 1.329 -0.859 0.00 0.00 +0.042 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.113 4.041 -1.881 0.00 0.00 +0.006 A ATOM 4 C LIG 1 0.956 2.933 -2.714 0.00 0.00 +0.001 A ATOM 5 C LIG 1 1.259 3.032 -4.072 0.00 0.00 +0.006 A ATOM 6 C LIG 1 1.718 4.240 -4.598 0.00 0.00 +0.075 A ATOM 7 C LIG 1 1.874 5.348 -3.765 0.00 0.00 +0.290 A ATOM 8 C LIG 1 1.572 5.248 -2.407 0.00 0.00 +0.075 A BRANCH 7 9 ATOM 9 N LIG 1 2.342 6.578 -4.300 0.00 0.00 +0.081 N ATOM 10 O LIG 1 2.608 6.646 -5.524 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 2.476 7.562 -3.534 0.00 0.00 -0.576 OA ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 2 12 ATOM 12 C LIG 1 0.007 0.001 -0.413 0.00 0.00 +0.203 C ATOM 13 O LIG 1 -0.442 -0.825 -1.200 0.00 0.00 -0.286 OA BRANCH 12 14 ATOM 14 C LIG 1 0.099 -0.270 1.052 0.00 0.00 +0.130 C ATOM 15 C LIG 1 -1.026 -0.517 1.731 0.00 0.00 +0.060 C ATOM 16 S LIG 1 -2.582 -0.531 0.953 0.00 0.00 -0.106 S ATOM 17 C LIG 1 -3.468 -1.247 2.373 0.00 0.00 +0.075 C ATOM 18 C LIG 1 -2.819 -0.720 3.642 0.00 0.00 +0.075 C ATOM 19 S LIG 1 -1.015 -0.844 3.439 0.00 0.00 -0.106 S BRANCH 14 20 ATOM 20 C LIG 1 1.403 -0.219 1.855 0.00 0.00 +0.392 C ATOM 21 O LIG 1 1.712 0.924 2.300 0.00 0.00 -0.240 OA ATOM 22 O LIG 1 2.015 -1.319 1.976 0.00 0.00 -0.240 OA ENDBRANCH 14 20 ENDBRANCH 12 14 ENDBRANCH 2 12 TORSDOF 5 ENDMDL MODEL 4328 REMARK Name = DCSD005326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.010 -0.045 0.129 0.00 0.00 +0.058 C ATOM 2 C LIG 1 0.323 0.098 -0.059 0.00 0.00 +0.101 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 1.007 1.398 0.260 0.00 0.00 +0.273 C ATOM 4 O LIG 1 0.663 2.433 -0.299 0.00 0.00 -0.268 OA ATOM 5 N LIG 1 1.985 1.221 1.227 0.00 0.00 -0.175 N ATOM 6 H LIG 1 2.128 0.280 1.587 0.00 0.00 +0.000 HD BRANCH 5 7 ATOM 7 C LIG 1 2.833 2.210 1.779 0.00 0.00 +0.074 A ATOM 8 C LIG 1 2.724 3.536 1.359 0.00 0.00 +0.018 A ATOM 9 C LIG 1 3.560 4.511 1.904 0.00 0.00 +0.013 A ATOM 10 C LIG 1 4.504 4.160 2.869 0.00 0.00 +0.058 A ATOM 11 CL LIG 1 5.535 5.363 3.541 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 4.613 2.835 3.289 0.00 0.00 +0.013 A ATOM 13 C LIG 1 3.777 1.860 2.744 0.00 0.00 +0.018 A ENDBRANCH 5 7 ENDBRANCH 2 3 BRANCH 2 14 ATOM 14 C LIG 1 1.179 -1.030 -0.564 0.00 0.00 +0.179 C ATOM 15 O LIG 1 1.236 -2.109 0.022 0.00 0.00 -0.291 OA ATOM 16 C LIG 1 1.916 -0.800 -1.857 0.00 0.00 +0.077 C ENDBRANCH 2 14 BRANCH 1 17 ATOM 17 S LIG 1 -2.024 1.266 0.719 0.00 0.00 -0.102 S BRANCH 17 18 ATOM 18 C LIG 1 -1.903 0.961 2.498 0.00 0.00 +0.089 C BRANCH 18 22 ATOM 19 C LIG 1 -2.931 4.429 4.811 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -3.838 3.377 4.691 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -3.504 2.250 3.939 0.00 0.00 -0.003 A ATOM 22 C LIG 1 -2.262 2.176 3.308 0.00 0.00 -0.011 A ATOM 23 C LIG 1 -1.355 3.228 3.429 0.00 0.00 -0.003 A ATOM 24 C LIG 1 -1.689 4.355 4.180 0.00 0.00 -0.000 A ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 1 17 BRANCH 1 25 ATOM 25 S LIG 1 -1.857 -1.553 -0.191 0.00 0.00 -0.102 S BRANCH 25 26 ATOM 26 C LIG 1 -2.295 -1.287 -1.926 0.00 0.00 +0.089 C BRANCH 26 27 ATOM 27 C LIG 1 -3.056 -2.449 -2.504 0.00 0.00 -0.011 A ATOM 28 C LIG 1 -4.435 -2.356 -2.688 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -5.142 -3.433 -3.224 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -4.469 -4.603 -3.574 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -3.089 -4.696 -3.389 0.00 0.00 -0.000 A ATOM 32 C LIG 1 -2.383 -3.619 -2.854 0.00 0.00 -0.003 A ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 9 ENDMDL MODEL 4329 REMARK Name = DCSD005327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.010 -0.045 0.129 0.00 0.00 +0.058 C ATOM 2 C LIG 1 0.323 0.098 -0.059 0.00 0.00 +0.101 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 1.007 1.398 0.260 0.00 0.00 +0.273 C ATOM 4 O LIG 1 0.663 2.433 -0.299 0.00 0.00 -0.268 OA ATOM 5 N LIG 1 1.985 1.221 1.227 0.00 0.00 -0.172 N ATOM 6 H LIG 1 2.128 0.280 1.587 0.00 0.00 +0.000 HD BRANCH 5 7 ATOM 7 C LIG 1 2.833 2.210 1.779 0.00 0.00 +0.107 A ATOM 8 C LIG 1 3.783 1.875 2.745 0.00 0.00 +0.154 A ATOM 9 C LIG 1 4.612 2.861 3.279 0.00 0.00 +0.038 A ATOM 10 C LIG 1 4.492 4.182 2.849 0.00 0.00 +0.003 A ATOM 11 C LIG 1 3.542 4.518 1.883 0.00 0.00 +0.002 A ATOM 12 C LIG 1 2.713 3.531 1.349 0.00 0.00 +0.020 A BRANCH 8 13 ATOM 13 O LIG 1 3.917 0.590 3.179 0.00 0.00 -0.470 OA ATOM 14 C LIG 1 3.127 0.200 4.301 0.00 0.00 +0.253 C ENDBRANCH 8 13 ENDBRANCH 5 7 ENDBRANCH 2 3 BRANCH 2 15 ATOM 15 C LIG 1 1.179 -1.030 -0.564 0.00 0.00 +0.179 C ATOM 16 O LIG 1 1.236 -2.109 0.022 0.00 0.00 -0.291 OA ATOM 17 C LIG 1 1.916 -0.800 -1.857 0.00 0.00 +0.077 C ENDBRANCH 2 15 BRANCH 1 18 ATOM 18 S LIG 1 -2.024 1.266 0.719 0.00 0.00 -0.102 S BRANCH 18 19 ATOM 19 C LIG 1 -1.903 0.961 2.498 0.00 0.00 +0.089 C BRANCH 19 23 ATOM 20 C LIG 1 -2.931 4.429 4.811 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -3.838 3.377 4.691 0.00 0.00 -0.000 A ATOM 22 C LIG 1 -3.504 2.250 3.939 0.00 0.00 -0.003 A ATOM 23 C LIG 1 -2.262 2.176 3.308 0.00 0.00 -0.011 A ATOM 24 C LIG 1 -1.355 3.228 3.429 0.00 0.00 -0.003 A ATOM 25 C LIG 1 -1.689 4.355 4.180 0.00 0.00 -0.000 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 S LIG 1 -1.857 -1.553 -0.191 0.00 0.00 -0.102 S BRANCH 26 27 ATOM 27 C LIG 1 -2.295 -1.287 -1.926 0.00 0.00 +0.089 C BRANCH 27 28 ATOM 28 C LIG 1 -3.056 -2.449 -2.504 0.00 0.00 -0.011 A ATOM 29 C LIG 1 -4.435 -2.356 -2.688 0.00 0.00 -0.003 A ATOM 30 C LIG 1 -5.142 -3.433 -3.224 0.00 0.00 -0.000 A ATOM 31 C LIG 1 -4.469 -4.603 -3.574 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -3.089 -4.696 -3.389 0.00 0.00 -0.000 A ATOM 33 C LIG 1 -2.383 -3.619 -2.854 0.00 0.00 -0.003 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 10 ENDMDL MODEL 4330 REMARK Name = DCSD005328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.106 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.058 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.320 0.893 3.491 0.00 0.00 -0.175 N ATOM 9 H LIG 1 0.587 1.530 3.186 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 2.208 0.424 2.533 0.00 0.00 +0.273 C ATOM 11 O LIG 1 3.136 -0.361 2.691 0.00 0.00 -0.268 OA BRANCH 8 15 ATOM 12 C LIG 1 1.270 -0.021 7.596 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.244 -0.580 6.768 0.00 0.00 +0.001 A ATOM 14 C LIG 1 2.260 -0.277 5.407 0.00 0.00 +0.017 A ATOM 15 C LIG 1 1.303 0.586 4.873 0.00 0.00 +0.074 A ATOM 16 C LIG 1 0.329 1.145 5.700 0.00 0.00 +0.017 A ATOM 17 C LIG 1 0.312 0.842 7.061 0.00 0.00 +0.001 A ENDBRANCH 8 15 ENDBRANCH 1 10 BRANCH 1 18 ATOM 18 C LIG 1 2.455 2.244 0.607 0.00 0.00 +0.201 C ATOM 19 O LIG 1 1.728 3.165 0.251 0.00 0.00 -0.286 OA BRANCH 18 20 ATOM 20 C LIG 1 3.938 2.299 0.480 0.00 0.00 +0.042 C ATOM 21 C LIG 1 4.526 3.396 -0.017 0.00 0.00 +0.003 C BRANCH 21 22 ATOM 22 C LIG 1 5.982 3.553 -0.179 0.00 0.00 +0.000 A ATOM 23 C LIG 1 6.486 4.509 -1.060 0.00 0.00 +0.002 A ATOM 24 C LIG 1 7.864 4.658 -1.213 0.00 0.00 +0.030 A ATOM 25 C LIG 1 8.739 3.851 -0.485 0.00 0.00 +0.140 A ATOM 26 F LIG 1 10.062 3.996 -0.631 0.00 0.00 -0.204 F ATOM 27 C LIG 1 8.234 2.895 0.397 0.00 0.00 +0.030 A ATOM 28 C LIG 1 6.856 2.746 0.550 0.00 0.00 +0.002 A ENDBRANCH 21 22 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5 ENDMDL MODEL 4331 REMARK Name = DCSD005329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.106 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.058 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 1.270 1.210 2.476 0.00 0.00 -0.175 N ATOM 8 H LIG 1 2.039 0.698 2.050 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.020 0.882 2.082 0.00 0.00 +0.273 C ATOM 10 O LIG 1 -1.071 1.393 2.455 0.00 0.00 -0.268 OA BRANCH 7 14 ATOM 11 C LIG 1 2.425 4.135 5.268 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.073 3.930 4.992 0.00 0.00 +0.001 A ATOM 13 C LIG 1 0.690 2.960 4.066 0.00 0.00 +0.017 A ATOM 14 C LIG 1 1.658 2.194 3.416 0.00 0.00 +0.074 A ATOM 15 C LIG 1 3.010 2.399 3.693 0.00 0.00 +0.017 A ATOM 16 C LIG 1 3.393 3.369 4.619 0.00 0.00 +0.001 A ENDBRANCH 7 14 ENDBRANCH 1 9 BRANCH 1 17 ATOM 17 C LIG 1 0.006 -0.029 -0.418 0.00 0.00 +0.201 C ATOM 18 O LIG 1 0.911 -0.486 -1.108 0.00 0.00 -0.286 OA BRANCH 17 19 ATOM 19 C LIG 1 -1.112 0.771 -0.991 0.00 0.00 +0.042 C ATOM 20 C LIG 1 -1.166 0.994 -2.312 0.00 0.00 +0.003 C BRANCH 20 21 ATOM 21 C LIG 1 -2.230 1.765 -2.978 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.012 2.301 -4.247 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.018 3.032 -4.878 0.00 0.00 +0.030 A ATOM 24 C LIG 1 -4.243 3.227 -4.240 0.00 0.00 +0.140 A ATOM 25 F LIG 1 -5.211 3.927 -4.846 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -4.461 2.691 -2.971 0.00 0.00 +0.030 A ATOM 27 C LIG 1 -3.455 1.960 -2.340 0.00 0.00 +0.002 A ENDBRANCH 20 21 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 4332 REMARK Name = DCSD005330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.106 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.058 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.020 0.882 2.082 0.00 0.00 +0.273 C ATOM 8 O LIG 1 -1.071 1.393 2.455 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 1.270 1.210 2.476 0.00 0.00 -0.175 N ATOM 10 H LIG 1 2.039 0.698 2.050 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 1.658 2.194 3.416 0.00 0.00 +0.074 A ATOM 12 C LIG 1 0.690 2.960 4.066 0.00 0.00 +0.017 A ATOM 13 C LIG 1 1.073 3.930 4.992 0.00 0.00 +0.001 A ATOM 14 C LIG 1 2.425 4.135 5.268 0.00 0.00 +0.000 A ATOM 15 C LIG 1 3.393 3.369 4.619 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.010 2.399 3.693 0.00 0.00 +0.017 A ENDBRANCH 9 11 ENDBRANCH 1 7 BRANCH 1 17 ATOM 17 C LIG 1 0.006 -0.029 -0.418 0.00 0.00 +0.201 C ATOM 18 O LIG 1 0.911 -0.486 -1.108 0.00 0.00 -0.286 OA BRANCH 17 20 ATOM 19 C LIG 1 -1.166 0.994 -2.312 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -1.112 0.771 -0.991 0.00 0.00 +0.042 C BRANCH 19 24 ATOM 21 C LIG 1 -4.243 3.227 -4.240 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.018 3.032 -4.878 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.011 2.301 -4.247 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -2.230 1.765 -2.978 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.455 1.960 -2.340 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.461 2.691 -2.971 0.00 0.00 +0.000 A ENDBRANCH 19 24 ENDBRANCH 17 20 ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 4333 REMARK Name = DCSD005331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.089 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.057 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.444 2.239 0.592 0.00 0.00 +0.200 C ATOM 9 O LIG 1 1.708 3.162 0.257 0.00 0.00 -0.286 OA BRANCH 8 13 ATOM 10 C LIG 1 6.671 2.628 0.110 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.888 3.759 0.343 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.508 3.632 0.500 0.00 0.00 +0.003 A ATOM 13 C LIG 1 3.910 2.374 0.424 0.00 0.00 +0.039 A ATOM 14 C LIG 1 4.693 1.243 0.192 0.00 0.00 +0.003 A ATOM 15 C LIG 1 6.073 1.370 0.035 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 1 16 ATOM 16 C LIG 1 2.223 0.432 2.529 0.00 0.00 +0.200 C ATOM 17 O LIG 1 2.727 -0.674 2.687 0.00 0.00 -0.286 OA BRANCH 16 18 ATOM 18 C LIG 1 1.863 1.319 3.669 0.00 0.00 +0.042 C ATOM 19 C LIG 1 2.107 0.922 4.926 0.00 0.00 +0.003 C BRANCH 19 20 ATOM 20 C LIG 1 1.806 1.730 6.120 0.00 0.00 +0.000 A ATOM 21 C LIG 1 1.693 1.115 7.367 0.00 0.00 -0.000 A ATOM 22 C LIG 1 1.408 1.881 8.498 0.00 0.00 -0.004 A ATOM 23 C LIG 1 1.235 3.260 8.382 0.00 0.00 -0.022 A ATOM 24 C LIG 1 0.933 4.079 9.591 0.00 0.00 +0.031 C ATOM 25 C LIG 1 1.348 3.874 7.135 0.00 0.00 -0.004 A ATOM 26 C LIG 1 1.633 3.109 6.004 0.00 0.00 -0.000 A ENDBRANCH 19 20 ENDBRANCH 16 18 ENDBRANCH 1 16 TORSDOF 5 ENDMDL MODEL 4334 REMARK Name = DCSD004181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.486 0.098 -1.565 0.00 0.00 +0.216 C ATOM 2 O LIG 1 0.501 -0.910 -1.331 0.00 0.00 -0.340 OA ATOM 3 C LIG 1 0.516 -1.420 -0.001 0.00 0.00 +0.203 C ATOM 4 C LIG 1 0.746 -0.325 1.037 0.00 0.00 +0.243 C ATOM 5 C LIG 1 -0.233 0.835 0.849 0.00 0.00 +0.254 C ATOM 6 C LIG 1 -0.273 1.280 -0.612 0.00 0.00 +0.246 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.898 -0.491 -1.542 0.00 0.00 +0.182 C ATOM 8 O LIG 1 -2.769 -0.049 -0.794 0.00 0.00 -0.293 OA ATOM 9 C LIG 1 -2.168 -1.637 -2.478 0.00 0.00 +0.075 C ENDBRANCH 1 7 BRANCH 3 10 ATOM 10 C LIG 1 1.670 -2.370 -0.027 0.00 0.00 +0.242 C BRANCH 10 11 ATOM 11 O LIG 1 1.406 -3.369 -0.994 0.00 0.00 -0.446 OA BRANCH 11 12 ATOM 12 C LIG 1 2.372 -4.329 -1.146 0.00 0.00 +0.318 C ATOM 13 O LIG 1 3.425 -4.391 -0.526 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 1.959 -5.315 -2.197 0.00 0.00 +0.121 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 3 10 BRANCH 4 15 ATOM 15 O LIG 1 0.561 -0.894 2.333 0.00 0.00 -0.446 OA BRANCH 15 16 ATOM 16 C LIG 1 1.304 -0.336 3.335 0.00 0.00 +0.318 C ATOM 17 O LIG 1 2.096 0.590 3.218 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 1.008 -1.028 4.630 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 4 15 BRANCH 5 19 ATOM 19 O LIG 1 0.197 1.947 1.638 0.00 0.00 -0.445 OA BRANCH 19 20 ATOM 20 C LIG 1 -0.796 2.768 2.086 0.00 0.00 +0.318 C ATOM 21 O LIG 1 -1.995 2.638 1.876 0.00 0.00 -0.250 OA ATOM 22 C LIG 1 -0.202 3.881 2.894 0.00 0.00 +0.121 C ENDBRANCH 19 20 ENDBRANCH 5 19 BRANCH 6 23 ATOM 23 O LIG 1 -1.302 2.250 -0.777 0.00 0.00 -0.445 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.065 3.212 -1.719 0.00 0.00 +0.318 C ATOM 25 O LIG 1 -0.064 3.307 -2.417 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 -2.225 4.158 -1.783 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 6 23 TORSDOF 10 ENDMDL MODEL 4335 REMARK Name = DCSD004182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.575 -1.077 -1.159 0.00 0.00 +0.218 C ATOM 2 C LIG 1 -0.201 -0.814 0.257 0.00 0.00 +0.204 C ATOM 3 O LIG 1 -1.128 0.155 0.814 0.00 0.00 -0.337 OA ATOM 4 C LIG 1 -0.940 0.480 2.233 0.00 0.00 +0.187 C ATOM 5 O LIG 1 0.429 0.736 2.670 0.00 0.00 -0.332 OA ATOM 6 C LIG 1 1.203 0.307 1.688 0.00 0.00 +0.170 C ATOM 7 C LIG 1 -1.546 -0.653 3.116 0.00 0.00 +0.061 C ATOM 8 C LIG 1 -1.736 1.796 2.482 0.00 0.00 +0.061 C ATOM 9 C LIG 1 1.250 -0.275 0.363 0.00 0.00 +0.194 C ATOM 10 O LIG 1 1.541 0.770 -0.571 0.00 0.00 -0.323 OA ATOM 11 C LIG 1 1.276 0.461 -1.886 0.00 0.00 +0.314 C ATOM 12 C LIG 1 0.166 -0.411 -2.202 0.00 0.00 +0.207 C ENDROOT BRANCH 12 13 ATOM 13 N LIG 1 -0.200 -0.519 -3.491 0.00 0.00 -0.194 NA ATOM 14 C LIG 1 0.354 -1.542 -4.164 0.00 0.00 +0.284 C ATOM 15 O LIG 1 1.149 -2.378 -3.731 0.00 0.00 -0.269 OA BRANCH 14 16 ATOM 16 C LIG 1 -0.121 -1.584 -5.622 0.00 0.00 +0.268 C ATOM 17 CL LIG 1 0.667 -2.934 -6.479 0.00 0.00 -0.074 Cl ATOM 18 CL LIG 1 -1.896 -1.742 -5.677 0.00 0.00 -0.074 Cl ATOM 19 CL LIG 1 0.332 -0.058 -6.442 0.00 0.00 -0.074 Cl ENDBRANCH 14 16 ENDBRANCH 12 13 BRANCH 1 20 ATOM 20 O LIG 1 -1.413 -2.133 -1.418 0.00 0.00 -0.448 OA BRANCH 20 22 ATOM 21 C LIG 1 -3.575 -2.908 -2.177 0.00 0.00 +0.121 C ATOM 22 C LIG 1 -2.626 -1.753 -1.894 0.00 0.00 +0.318 C ATOM 23 O LIG 1 -3.102 -0.658 -2.131 0.00 0.00 -0.250 OA ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 11 24 ATOM 24 O LIG 1 1.871 1.175 -2.897 0.00 0.00 -0.422 OA BRANCH 24 25 ATOM 25 C LIG 1 3.121 1.602 -2.587 0.00 0.00 +0.319 C ATOM 26 O LIG 1 3.806 1.470 -1.589 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 3.796 2.406 -3.690 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 11 24 TORSDOF 6 ENDMDL MODEL 4336 REMARK Name = DCSD004183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.175 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.183 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.196 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.340 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.175 C ATOM 6 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.175 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.281 0.759 1.825 0.00 0.00 -0.346 OA BRANCH 7 8 ATOM 8 C LIG 1 2.548 0.338 2.306 0.00 0.00 +0.169 C BRANCH 8 12 ATOM 9 C LIG 1 3.929 3.139 5.248 0.00 0.00 +0.000 A ATOM 10 C LIG 1 3.163 2.041 5.636 0.00 0.00 -0.000 A ATOM 11 C LIG 1 2.714 1.130 4.679 0.00 0.00 -0.002 A ATOM 12 C LIG 1 3.032 1.318 3.334 0.00 0.00 +0.007 A ATOM 13 C LIG 1 3.799 2.417 2.946 0.00 0.00 -0.002 A ATOM 14 C LIG 1 4.247 3.327 3.903 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 15 ATOM 15 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.345 OA BRANCH 15 16 ATOM 16 C LIG 1 2.940 -1.964 0.390 0.00 0.00 +0.169 C BRANCH 16 17 ATOM 17 C LIG 1 4.437 -2.010 0.482 0.00 0.00 +0.007 A ATOM 18 C LIG 1 5.213 -1.246 -0.389 0.00 0.00 -0.002 A ATOM 19 C LIG 1 6.605 -1.289 -0.304 0.00 0.00 -0.000 A ATOM 20 C LIG 1 7.220 -2.096 0.653 0.00 0.00 +0.000 A ATOM 21 C LIG 1 6.445 -2.861 1.524 0.00 0.00 -0.000 A ATOM 22 C LIG 1 5.053 -2.818 1.439 0.00 0.00 -0.002 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 3 23 ATOM 23 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.083 S BRANCH 23 24 ATOM 24 C LIG 1 0.721 1.610 -3.667 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -0.211 1.514 -4.701 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -0.648 2.666 -5.355 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -0.152 3.914 -4.976 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.779 4.010 -3.943 0.00 0.00 +0.001 A ATOM 29 C LIG 1 1.216 2.858 -3.288 0.00 0.00 +0.006 A ENDBRANCH 23 24 ENDBRANCH 3 23 BRANCH 5 30 ATOM 30 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.175 C BRANCH 30 31 ATOM 31 O LIG 1 -2.751 2.577 -0.906 0.00 0.00 -0.346 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.108 2.958 -1.103 0.00 0.00 +0.169 C BRANCH 32 33 ATOM 33 C LIG 1 -4.162 4.087 -2.090 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -4.278 3.817 -3.453 0.00 0.00 -0.002 A ATOM 35 C LIG 1 -4.328 4.866 -4.371 0.00 0.00 -0.000 A ATOM 36 C LIG 1 -4.261 6.186 -3.925 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.144 6.457 -2.562 0.00 0.00 -0.000 A ATOM 38 C LIG 1 -4.095 5.407 -1.644 0.00 0.00 -0.002 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 5 30 BRANCH 6 39 ATOM 39 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.346 OA BRANCH 39 40 ATOM 40 C LIG 1 -1.565 -0.715 3.305 0.00 0.00 +0.169 C BRANCH 40 41 ATOM 41 C LIG 1 -2.001 -0.248 4.663 0.00 0.00 +0.007 A ATOM 42 C LIG 1 -3.357 -0.063 4.933 0.00 0.00 -0.002 A ATOM 43 C LIG 1 -3.763 0.372 6.195 0.00 0.00 -0.000 A ATOM 44 C LIG 1 -2.814 0.621 7.186 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -1.458 0.436 6.915 0.00 0.00 -0.000 A ATOM 46 C LIG 1 -1.052 0.002 5.654 0.00 0.00 -0.002 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 6 39 TORSDOF 15 ENDMDL MODEL 4337 REMARK Name = DCSD004184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -9.274 -5.754 -11.473 0.00 0.00 +0.192 C ATOM 2 C LIG 1 -9.816 -4.533 -10.724 0.00 0.00 +0.192 C ATOM 3 O LIG 1 -9.167 -4.400 -9.458 0.00 0.00 -0.324 OA ATOM 4 C LIG 1 -7.763 -4.178 -9.584 0.00 0.00 +0.281 C ATOM 5 C LIG 1 -7.086 -5.357 -10.283 0.00 0.00 +0.267 C ATOM 6 C LIG 1 -7.754 -5.667 -11.622 0.00 0.00 +0.243 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 -7.448 -4.626 -12.551 0.00 0.00 -0.446 OA BRANCH 7 8 ATOM 8 C LIG 1 -7.389 -5.005 -13.861 0.00 0.00 +0.318 C ATOM 9 O LIG 1 -7.571 -6.133 -14.297 0.00 0.00 -0.250 OA ATOM 10 C LIG 1 -7.063 -3.817 -14.714 0.00 0.00 +0.121 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 2 11 ATOM 11 C LIG 1 -11.314 -4.643 -10.452 0.00 0.00 +0.240 C BRANCH 11 12 ATOM 12 O LIG 1 -11.730 -3.486 -9.750 0.00 0.00 -0.446 OA BRANCH 12 13 ATOM 13 C LIG 1 -13.060 -3.427 -9.426 0.00 0.00 +0.318 C ATOM 14 O LIG 1 -13.900 -4.277 -9.688 0.00 0.00 -0.250 OA ATOM 15 C LIG 1 -13.354 -2.154 -8.690 0.00 0.00 +0.121 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 1 16 ATOM 16 O LIG 1 -9.581 -6.951 -10.764 0.00 0.00 -0.324 OA BRANCH 16 19 ATOM 17 C LIG 1 -11.578 -10.044 -11.449 0.00 0.00 +0.256 C ATOM 18 C LIG 1 -10.624 -9.093 -10.726 0.00 0.00 +0.268 C ATOM 19 C LIG 1 -10.354 -7.839 -11.557 0.00 0.00 +0.281 C ATOM 20 O LIG 1 -11.575 -7.208 -11.937 0.00 0.00 -0.323 OA ATOM 21 C LIG 1 -12.398 -8.048 -12.748 0.00 0.00 +0.205 C ATOM 22 C LIG 1 -12.810 -9.301 -11.968 0.00 0.00 +0.243 C BRANCH 22 23 ATOM 23 O LIG 1 -13.618 -8.948 -10.849 0.00 0.00 -0.446 OA BRANCH 23 24 ATOM 24 C LIG 1 -14.522 -9.892 -10.451 0.00 0.00 +0.318 C ATOM 25 O LIG 1 -14.692 -10.990 -10.962 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 -15.296 -9.386 -9.271 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 22 23 BRANCH 17 27 ATOM 27 O LIG 1 -10.901 -10.632 -12.561 0.00 0.00 -0.444 OA BRANCH 27 28 ATOM 28 C LIG 1 -11.310 -11.888 -12.902 0.00 0.00 +0.318 C ATOM 29 O LIG 1 -12.188 -12.539 -12.350 0.00 0.00 -0.250 OA ATOM 30 C LIG 1 -10.518 -12.374 -14.077 0.00 0.00 +0.121 C ENDBRANCH 27 28 ENDBRANCH 17 27 BRANCH 21 31 ATOM 31 C LIG 1 -13.603 -7.217 -13.179 0.00 0.00 +0.242 C BRANCH 31 32 ATOM 32 O LIG 1 -13.137 -6.078 -13.880 0.00 0.00 -0.446 OA BRANCH 32 33 ATOM 33 C LIG 1 -14.101 -5.220 -14.340 0.00 0.00 +0.318 C ATOM 34 O LIG 1 -15.308 -5.355 -14.196 0.00 0.00 -0.250 OA ATOM 35 C LIG 1 -13.465 -4.068 -15.057 0.00 0.00 +0.121 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 21 31 BRANCH 18 36 ATOM 36 O LIG 1 -9.397 -9.782 -10.490 0.00 0.00 -0.443 OA BRANCH 36 37 ATOM 37 C LIG 1 -9.332 -10.488 -9.323 0.00 0.00 +0.318 C ATOM 38 O LIG 1 -10.215 -10.579 -8.482 0.00 0.00 -0.250 OA ATOM 39 C LIG 1 -7.994 -11.155 -9.211 0.00 0.00 +0.121 C ENDBRANCH 36 37 ENDBRANCH 18 36 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 5 40 ATOM 40 O LIG 1 -7.176 -6.517 -9.457 0.00 0.00 -0.443 OA BRANCH 40 41 ATOM 41 C LIG 1 -6.144 -6.699 -8.581 0.00 0.00 +0.318 C ATOM 42 O LIG 1 -5.171 -5.969 -8.447 0.00 0.00 -0.250 OA ATOM 43 C LIG 1 -6.372 -7.948 -7.785 0.00 0.00 +0.121 C ENDBRANCH 40 41 ENDBRANCH 5 40 BRANCH 4 44 ATOM 44 O LIG 1 -7.181 -4.045 -8.294 0.00 0.00 -0.328 OA BRANCH 44 45 ATOM 45 C LIG 1 -7.397 -2.749 -7.755 0.00 0.00 +0.145 C BRANCH 45 46 ATOM 46 C LIG 1 -6.763 -2.649 -6.373 0.00 0.00 +0.032 C BRANCH 46 47 ATOM 47 C LIG 1 -7.363 -3.654 -5.386 0.00 0.00 +0.003 C BRANCH 47 48 ATOM 48 C LIG 1 -6.688 -3.558 -4.015 0.00 0.00 +0.000 C BRANCH 48 49 ATOM 49 C LIG 1 -7.268 -4.583 -3.039 0.00 0.00 +0.000 C BRANCH 49 50 ATOM 50 C LIG 1 -6.649 -4.511 -1.640 0.00 0.00 +0.000 C BRANCH 50 51 ATOM 51 C LIG 1 -7.176 -5.584 -0.685 0.00 0.00 +0.000 C BRANCH 51 52 ATOM 52 C LIG 1 -6.472 -5.511 0.672 0.00 0.00 +0.000 C BRANCH 52 53 ATOM 53 C LIG 1 -6.968 -6.607 1.616 0.00 0.00 +0.000 C ATOM 54 C LIG 1 -6.247 -6.558 2.953 0.00 0.00 +0.000 C ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 4 44 TORSDOF 28 ENDMDL MODEL 4338 REMARK Name = DCSD004185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.551 0.828 0.274 0.00 0.00 +0.206 C ATOM 2 O LIG 1 -0.979 0.364 -1.006 0.00 0.00 -0.329 OA ATOM 3 C LIG 1 -1.428 -0.980 -0.794 0.00 0.00 +0.190 C ATOM 4 O LIG 1 -0.968 -1.460 0.474 0.00 0.00 -0.308 OA ATOM 5 C LIG 1 -2.952 -1.003 -0.797 0.00 0.00 +0.061 C ATOM 6 C LIG 1 -0.863 -1.864 -1.898 0.00 0.00 +0.061 C ATOM 7 C LIG 1 -0.149 -0.427 1.010 0.00 0.00 +0.268 C ATOM 8 O LIG 1 1.252 -0.637 0.765 0.00 0.00 -0.326 OA ATOM 9 C LIG 1 1.758 0.471 -0.004 0.00 0.00 +0.183 C ATOM 10 C LIG 1 0.741 1.598 0.161 0.00 0.00 +0.214 C ENDROOT BRANCH 10 11 ATOM 11 O LIG 1 0.941 2.320 1.369 0.00 0.00 -0.218 OA ATOM 12 H LIG 1 1.776 2.805 1.270 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 9 13 ATOM 13 C LIG 1 2.020 0.015 -1.428 0.00 0.00 +0.214 C BRANCH 13 14 ATOM 14 O LIG 1 2.880 0.959 -2.067 0.00 0.00 -0.218 OA ATOM 15 H LIG 1 3.699 0.978 -1.548 0.00 0.00 +0.000 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 2.700 -1.349 -1.464 0.00 0.00 +0.217 C BRANCH 16 17 ATOM 17 O LIG 1 2.945 -1.711 -2.818 0.00 0.00 -0.217 OA ATOM 18 H LIG 1 3.376 -2.580 -2.800 0.00 0.00 +0.000 HD ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 13 TORSDOF 5 ENDMDL MODEL 4339 REMARK Name = DCSD004186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.016 0.476 0.728 0.00 0.00 +0.177 C ATOM 2 C LIG 1 2.482 1.782 1.366 0.00 0.00 +0.177 C ATOM 3 O LIG 1 1.319 2.618 1.517 0.00 0.00 -0.326 OA ATOM 4 C LIG 1 0.167 1.934 1.004 0.00 0.00 +0.266 C ATOM 5 C LIG 1 0.694 0.843 0.087 0.00 0.00 +0.201 C ENDROOT BRANCH 4 6 ATOM 6 O LIG 1 -0.578 1.343 2.062 0.00 0.00 -0.324 OA BRANCH 6 7 ATOM 7 C LIG 1 -1.093 2.327 2.949 0.00 0.00 +0.171 C BRANCH 7 8 ATOM 8 C LIG 1 -1.866 1.646 4.040 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -1.220 1.256 5.213 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -1.938 0.623 6.227 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -3.303 0.381 6.069 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -3.949 0.771 4.896 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -3.231 1.404 3.882 0.00 0.00 -0.002 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 BRANCH 2 14 ATOM 14 C LIG 1 3.489 2.539 0.511 0.00 0.00 +0.175 C BRANCH 14 15 ATOM 15 O LIG 1 3.820 3.762 1.165 0.00 0.00 -0.346 OA BRANCH 15 16 ATOM 16 C LIG 1 4.371 4.702 0.255 0.00 0.00 +0.169 C BRANCH 16 17 ATOM 17 C LIG 1 4.699 5.965 0.994 0.00 0.00 +0.007 A ATOM 18 C LIG 1 5.959 6.129 1.571 0.00 0.00 -0.002 A ATOM 19 C LIG 1 6.264 7.303 2.258 0.00 0.00 -0.000 A ATOM 20 C LIG 1 5.310 8.315 2.370 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.050 8.152 1.793 0.00 0.00 -0.000 A ATOM 22 C LIG 1 3.745 6.977 1.106 0.00 0.00 -0.002 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 BRANCH 14 23 ATOM 23 C LIG 1 4.769 1.736 0.319 0.00 0.00 +0.175 C BRANCH 23 24 ATOM 24 O LIG 1 5.334 1.456 1.595 0.00 0.00 -0.346 OA BRANCH 24 25 ATOM 25 C LIG 1 6.545 0.724 1.478 0.00 0.00 +0.169 C BRANCH 25 26 ATOM 26 C LIG 1 7.092 0.459 2.849 0.00 0.00 +0.007 A ATOM 27 C LIG 1 6.725 -0.700 3.535 0.00 0.00 -0.002 A ATOM 28 C LIG 1 7.233 -0.946 4.810 0.00 0.00 -0.000 A ATOM 29 C LIG 1 8.108 -0.035 5.400 0.00 0.00 +0.000 A ATOM 30 C LIG 1 8.476 1.123 4.715 0.00 0.00 -0.000 A ATOM 31 C LIG 1 7.968 1.370 3.440 0.00 0.00 -0.002 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 14 23 ENDBRANCH 2 14 BRANCH 1 32 ATOM 32 O LIG 1 1.771 -0.488 1.750 0.00 0.00 -0.346 OA BRANCH 32 33 ATOM 33 C LIG 1 2.950 -1.207 2.077 0.00 0.00 +0.169 C BRANCH 33 37 ATOM 34 C LIG 1 2.045 -4.056 5.154 0.00 0.00 +0.000 A ATOM 35 C LIG 1 1.923 -4.416 3.812 0.00 0.00 -0.000 A ATOM 36 C LIG 1 2.218 -3.490 2.812 0.00 0.00 -0.002 A ATOM 37 C LIG 1 2.634 -2.203 3.153 0.00 0.00 +0.007 A ATOM 38 C LIG 1 2.756 -1.843 4.495 0.00 0.00 -0.002 A ATOM 39 C LIG 1 2.462 -2.769 5.496 0.00 0.00 -0.000 A ENDBRANCH 33 37 ENDBRANCH 32 33 ENDBRANCH 1 32 BRANCH 5 40 ATOM 40 O LIG 1 0.917 1.395 -1.204 0.00 0.00 -0.344 OA BRANCH 40 41 ATOM 41 C LIG 1 1.148 0.382 -2.173 0.00 0.00 +0.169 C BRANCH 41 42 ATOM 42 C LIG 1 1.376 1.024 -3.509 0.00 0.00 +0.007 A ATOM 43 C LIG 1 2.667 1.375 -3.903 0.00 0.00 -0.002 A ATOM 44 C LIG 1 2.880 1.972 -5.145 0.00 0.00 -0.000 A ATOM 45 C LIG 1 1.801 2.218 -5.994 0.00 0.00 +0.000 A ATOM 46 C LIG 1 0.510 1.867 -5.601 0.00 0.00 -0.000 A ATOM 47 C LIG 1 0.297 1.270 -4.359 0.00 0.00 -0.002 A ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 17 ENDMDL MODEL 4340 REMARK Name = DCSD004187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.512 0.285 -1.117 0.00 0.00 +0.255 C ATOM 2 C LIG 1 -0.844 -0.409 -0.992 0.00 0.00 +0.270 C ATOM 3 C LIG 1 -1.531 -0.067 0.337 0.00 0.00 +0.348 C ATOM 4 O LIG 1 -0.647 -0.343 1.429 0.00 0.00 -0.321 OA ATOM 5 C LIG 1 0.550 0.436 1.390 0.00 0.00 +0.205 C ATOM 6 C LIG 1 1.358 0.088 0.139 0.00 0.00 +0.243 C ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.798 -0.817 0.386 0.00 0.00 +0.122 NA ATOM 8 N LIG 1 -3.493 -0.615 1.393 0.00 0.00 -0.011 NA ATOM 9 N LIG 1 -4.198 -0.422 2.398 0.00 0.00 -0.328 NA ATOM 10 H LIG 1 -3.760 0.248 3.040 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 1 11 ATOM 11 O LIG 1 1.222 -0.267 -2.228 0.00 0.00 -0.444 OA BRANCH 11 12 ATOM 12 C LIG 1 1.008 0.347 -3.426 0.00 0.00 +0.318 C ATOM 13 O LIG 1 0.279 1.309 -3.629 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 1.812 -0.334 -4.492 0.00 0.00 +0.121 C ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 2 15 ATOM 15 O LIG 1 -1.658 0.024 -2.082 0.00 0.00 -0.443 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.058 -0.956 -2.944 0.00 0.00 +0.318 C ATOM 17 O LIG 1 -1.784 -2.146 -2.865 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 -2.900 -0.359 -4.031 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 5 19 ATOM 19 C LIG 1 1.331 0.141 2.667 0.00 0.00 +0.242 C BRANCH 19 20 ATOM 20 O LIG 1 0.529 0.496 3.778 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 1.088 0.292 5.012 0.00 0.00 +0.318 C ATOM 22 O LIG 1 2.203 -0.164 5.227 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 0.131 0.710 6.087 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 5 19 BRANCH 6 24 ATOM 24 O LIG 1 2.507 0.928 0.071 0.00 0.00 -0.446 OA BRANCH 24 25 ATOM 25 C LIG 1 3.600 0.387 -0.544 0.00 0.00 +0.318 C ATOM 26 O LIG 1 3.674 -0.733 -1.031 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 4.724 1.378 -0.543 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 10 ENDMDL MODEL 4341 REMARK Name = DCSD004188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.138 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.075 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.479 OA BRANCH 10 11 ATOM 11 C LIG 1 -1.061 -0.782 3.451 0.00 0.00 +0.166 C ATOM 12 C LIG 1 -2.493 -0.827 2.939 0.00 0.00 +0.047 C ATOM 13 C LIG 1 -0.987 -0.280 4.885 0.00 0.00 +0.047 C ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 4342 REMARK Name = DCSD004189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.082 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.082 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.295 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.099 A ATOM 6 I LIG 1 -0.894 0.401 2.888 0.00 0.00 -0.036 I ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.012 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 1.803 -1.128 4.099 0.00 0.00 +0.081 N ATOM 9 O LIG 1 1.276 -2.110 4.670 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 2.334 -0.188 4.734 0.00 0.00 -0.576 OA ENDBRANCH 4 8 BRANCH 2 11 ATOM 11 C LIG 1 4.045 -2.229 -0.095 0.00 0.00 +0.342 C ATOM 12 O LIG 1 5.197 -2.295 0.355 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 3.674 -2.713 -1.319 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 4.696 -3.329 -2.109 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 4343 REMARK Name = DCSD004191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.307 -1.075 -2.162 0.00 0.00 -0.022 C ATOM 2 C LIG 1 -0.712 -1.656 -1.211 0.00 0.00 +0.048 C ATOM 3 C LIG 1 -0.310 -1.448 0.247 0.00 0.00 +0.102 C ATOM 4 N LIG 1 0.090 -0.062 0.478 0.00 0.00 -0.242 N ATOM 5 C LIG 1 1.180 0.454 -0.357 0.00 0.00 +0.123 C ATOM 6 C LIG 1 -0.449 0.656 1.551 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -1.362 0.252 2.269 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 1.159 -0.120 -1.745 0.00 0.00 -0.009 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -0.839 -2.044 -4.163 0.00 0.00 +0.009 A ATOM 10 C LIG 1 0.321 -1.575 -3.558 0.00 0.00 +0.015 A ATOM 11 C LIG 1 1.492 -1.591 -4.300 0.00 0.00 +0.105 A ATOM 12 N LIG 1 1.574 -2.033 -5.575 0.00 0.00 -0.179 NA ATOM 13 C LIG 1 0.425 -2.480 -6.130 0.00 0.00 +0.377 A ATOM 14 C LIG 1 -0.795 -2.506 -5.474 0.00 0.00 +0.097 A BRANCH 13 15 ATOM 15 N LIG 1 0.414 -2.966 -7.475 0.00 0.00 +0.101 N ATOM 16 O LIG 1 1.485 -2.967 -8.119 0.00 0.00 +0.043 OA ATOM 17 O LIG 1 -0.666 -3.371 -7.956 0.00 0.00 -0.575 OA ENDBRANCH 13 15 ENDBRANCH 1 10 BRANCH 6 18 ATOM 18 O LIG 1 0.158 1.872 1.726 0.00 0.00 -0.442 OA BRANCH 18 19 ATOM 19 C LIG 1 -0.331 2.671 2.810 0.00 0.00 +0.138 C ATOM 20 C LIG 1 -1.810 2.967 2.568 0.00 0.00 +0.044 C ATOM 21 C LIG 1 0.480 3.965 2.829 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -0.136 1.895 4.112 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 6 18 TORSDOF 4 ENDMDL MODEL 4344 REMARK Name = DCSD004192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.108 1.946 2.615 0.00 0.00 +0.009 A ATOM 2 C LIG 1 3.628 0.642 2.592 0.00 0.00 +0.015 A ATOM 3 C LIG 1 4.530 -0.385 2.818 0.00 0.00 +0.105 A ATOM 4 N LIG 1 5.847 -0.197 3.060 0.00 0.00 -0.179 NA ATOM 5 C LIG 1 6.277 1.085 3.074 0.00 0.00 +0.377 A ATOM 6 C LIG 1 5.457 2.181 2.860 0.00 0.00 +0.097 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.237 0.367 2.341 0.00 0.00 -0.022 C ATOM 8 C LIG 1 1.495 -0.317 3.468 0.00 0.00 +0.045 C ATOM 9 C LIG 1 -0.028 -0.190 3.330 0.00 0.00 +0.094 C ATOM 10 N LIG 1 -0.447 -0.516 1.968 0.00 0.00 -0.213 NA ATOM 11 H LIG 1 -1.465 -0.471 1.911 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.129 0.424 1.002 0.00 0.00 +0.114 C ATOM 13 C LIG 1 1.587 0.718 1.217 0.00 0.00 -0.012 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 7.653 1.383 3.323 0.00 0.00 +0.101 N ATOM 15 O LIG 1 8.443 0.435 3.524 0.00 0.00 +0.043 OA ATOM 16 O LIG 1 8.015 2.579 3.329 0.00 0.00 -0.575 OA ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 4345 REMARK Name = DCSD004193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.776 -1.688 4.868 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.706 -1.695 6.262 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.615 -1.114 6.908 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.594 -0.526 6.161 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.664 -0.519 4.768 0.00 0.00 +0.000 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.886 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.281 -2.103 0.550 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.238 -2.125 1.944 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.405 -0.011 2.013 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.448 0.011 0.619 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 2 13 ATOM 13 C LIG 1 3.945 -2.312 4.218 0.00 0.00 +0.388 C ATOM 14 O LIG 1 4.978 -1.584 3.980 0.00 0.00 -0.241 OA ATOM 15 O LIG 1 3.888 -3.561 3.916 0.00 0.00 -0.241 OA ENDBRANCH 2 13 TORSDOF 2 ENDMDL MODEL 4346 REMARK Name = DCSD004194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.076 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.173 C ATOM 8 O LIG 1 5.194 -2.304 0.347 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 3.787 -2.802 -1.457 0.00 0.00 +0.077 C ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.360 0.115 2.657 0.00 0.00 +0.341 C ATOM 11 O LIG 1 -0.481 0.143 3.889 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 -1.271 0.649 1.787 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 -2.425 1.271 2.360 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 4347 REMARK Name = DCSD004195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.515 -0.778 4.897 0.00 0.00 +0.045 A ATOM 2 C LIG 1 0.495 -0.819 6.291 0.00 0.00 +0.083 A ATOM 3 C LIG 1 -0.679 -0.515 6.981 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.833 -0.170 6.277 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -1.812 -0.130 4.883 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.639 -0.434 4.193 0.00 0.00 +0.003 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.701 -1.179 7.060 0.00 0.00 +0.388 C ATOM 8 O LIG 1 2.507 -0.243 7.418 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 1.903 -2.417 7.346 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 1 10 ATOM 10 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.196 C ATOM 11 O LIG 1 1.931 -2.284 3.803 0.00 0.00 -0.287 OA BRANCH 10 15 ATOM 12 C LIG 1 4.607 1.858 3.068 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.466 2.215 3.787 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.529 1.243 4.136 0.00 0.00 +0.003 A ATOM 15 C LIG 1 2.732 -0.087 3.766 0.00 0.00 +0.039 A ATOM 16 C LIG 1 3.873 -0.444 3.047 0.00 0.00 +0.003 A ATOM 17 C LIG 1 4.811 0.528 2.698 0.00 0.00 +0.000 A ENDBRANCH 10 15 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 4348 REMARK Name = DCSD004196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.017 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.141 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.294 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.784 -1.118 4.170 0.00 0.00 +0.424 C ATOM 8 F LIG 1 0.701 -1.783 4.663 0.00 0.00 -0.166 F ATOM 9 F LIG 1 1.752 0.119 4.746 0.00 0.00 -0.166 F ATOM 10 F LIG 1 2.874 -1.737 4.709 0.00 0.00 -0.166 F ENDBRANCH 4 7 BRANCH 2 11 ATOM 11 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 12 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 11 BRANCH 5 14 ATOM 14 N LIG 1 -0.346 0.106 2.621 0.00 0.00 +0.081 N ATOM 15 O LIG 1 -0.288 1.319 2.935 0.00 0.00 +0.042 OA ATOM 16 O LIG 1 -1.348 -0.603 2.873 0.00 0.00 -0.576 OA ENDBRANCH 5 14 TORSDOF 3 ENDMDL MODEL 4349 REMARK Name = DCSD004197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.081 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.123 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.155 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 1.769 -1.107 4.087 0.00 0.00 -0.125 N ATOM 11 H LIG 1 0.973 -0.738 4.564 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.499 -1.580 4.580 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 5 13 ATOM 13 O LIG 1 -0.299 0.081 2.594 0.00 0.00 -0.470 OA ATOM 14 C LIG 1 -0.191 1.462 2.934 0.00 0.00 +0.253 C ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 4350 REMARK Name = DCSD004198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.084 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.080 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.034 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.272 0.067 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 3.974 -2.283 2.798 0.00 0.00 +0.419 C ATOM 9 F LIG 1 5.185 -1.697 2.576 0.00 0.00 -0.166 F ATOM 10 F LIG 1 4.150 -3.609 2.526 0.00 0.00 -0.166 F ATOM 11 F LIG 1 3.775 -2.217 4.147 0.00 0.00 -0.166 F ENDBRANCH 3 8 BRANCH 2 12 ATOM 12 C LIG 1 4.051 -2.231 -0.125 0.00 0.00 +0.388 C ATOM 13 O LIG 1 3.978 -3.470 -0.463 0.00 0.00 -0.241 OA ATOM 14 O LIG 1 5.069 -1.494 -0.400 0.00 0.00 -0.241 OA ENDBRANCH 2 12 TORSDOF 2 ENDMDL MODEL 4351 REMARK Name = DCSD004199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.010 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.114 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.146 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.982 -2.284 2.748 0.00 0.00 +0.391 C ATOM 8 O LIG 1 3.931 -2.297 4.034 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 4.957 -2.801 2.087 0.00 0.00 -0.240 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 O LIG 1 1.740 -1.089 4.037 0.00 0.00 -0.464 OA BRANCH 10 11 ATOM 11 C LIG 1 0.624 -1.750 4.631 0.00 0.00 +0.319 C BRANCH 11 12 ATOM 12 C LIG 1 1.080 -2.287 5.978 0.00 0.00 +0.408 C ATOM 13 O LIG 1 0.967 -3.537 6.122 0.00 0.00 -0.241 OA ATOM 14 O LIG 1 1.508 -1.415 6.786 0.00 0.00 -0.241 OA ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 4 ENDMDL MODEL 4352 REMARK Name = DCSD004200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.014 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.085 A ATOM 4 CL LIG 1 4.160 -2.388 2.884 0.00 0.00 -0.080 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.157 A ATOM 6 F LIG 1 1.755 -1.098 4.017 0.00 0.00 -0.203 F ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.108 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.009 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -0.376 0.122 2.662 0.00 0.00 +0.390 C ATOM 10 O LIG 1 -0.394 0.091 3.950 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 -1.317 0.664 1.970 0.00 0.00 -0.240 OA ENDBRANCH 7 9 TORSDOF 1 ENDMDL MODEL 4353 REMARK Name = DCSD004201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.083 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.046 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.166 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.174 A ATOM 6 F LIG 1 -0.275 0.069 2.597 0.00 0.00 -0.201 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.033 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 8 BRANCH 4 11 ATOM 11 O LIG 1 1.759 -1.101 4.036 0.00 0.00 -0.469 OA ATOM 12 C LIG 1 2.852 -1.725 4.708 0.00 0.00 +0.253 C ENDBRANCH 4 11 TORSDOF 2 ENDMDL MODEL 4354 REMARK Name = DCSD004202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.057 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.080 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.045 -2.228 -0.094 0.00 0.00 +0.284 C ATOM 8 O LIG 1 4.975 -2.780 0.521 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 4.040 -2.180 -1.485 0.00 0.00 -0.084 N ATOM 10 H LIG 1 4.796 -2.579 -2.032 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.264 -1.736 -1.963 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 C LIG 1 -0.375 0.120 2.665 0.00 0.00 +0.388 C ATOM 13 O LIG 1 -1.318 0.662 1.975 0.00 0.00 -0.241 OA ATOM 14 O LIG 1 -0.391 0.088 3.952 0.00 0.00 -0.241 OA ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 4355 REMARK Name = DCSD004203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.036 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.141 A ATOM 3 F LIG 1 3.957 -2.182 -0.039 0.00 0.00 -0.204 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.041 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.060 A ATOM 6 CL LIG 1 1.748 -1.105 4.396 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.083 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 -0.286 0.164 -0.200 0.00 0.00 +0.388 C ATOM 10 O LIG 1 -0.222 0.170 -1.486 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 -1.271 0.686 0.446 0.00 0.00 -0.241 OA ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 4356 REMARK Name = DCSD004204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.178 -0.368 3.614 0.00 0.00 +0.000 A ATOM 2 C LIG 1 5.037 0.190 4.189 0.00 0.00 +0.008 A ATOM 3 C LIG 1 3.777 -0.109 3.669 0.00 0.00 +0.093 A ATOM 4 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.054 A ATOM 5 C LIG 1 4.801 -1.523 2.000 0.00 0.00 +0.015 A ATOM 6 C LIG 1 6.061 -1.224 2.519 0.00 0.00 +0.001 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.304 N ATOM 8 C LIG 1 1.949 -2.671 2.016 0.00 0.00 +0.110 C ATOM 9 C LIG 1 0.429 -2.737 1.875 0.00 0.00 +0.110 C ATOM 10 N LIG 1 -0.035 -1.963 0.725 0.00 0.00 -0.214 NA ATOM 11 H LIG 1 -1.052 -2.023 0.668 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.358 -0.562 0.869 0.00 0.00 +0.110 C ATOM 13 C LIG 1 1.876 -0.417 0.971 0.00 0.00 +0.110 C ENDBRANCH 4 7 BRANCH 3 14 ATOM 14 C LIG 1 2.586 0.494 4.297 0.00 0.00 +0.389 C ATOM 15 O LIG 1 2.009 -0.136 5.258 0.00 0.00 -0.240 OA ATOM 16 O LIG 1 2.167 1.630 3.860 0.00 0.00 -0.240 OA ENDBRANCH 3 14 TORSDOF 2 ENDMDL MODEL 4357 REMARK Name = DCSD004205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 4.072 -2.243 -0.116 0.00 0.00 +0.033 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.143 A ATOM 5 F LIG 1 3.876 -2.225 2.692 0.00 0.00 -0.204 F ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.117 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.066 A ATOM 8 CL LIG 1 -0.590 0.237 2.749 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.011 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 1.787 -1.119 4.151 0.00 0.00 +0.391 C ATOM 11 O LIG 1 2.326 -0.147 4.798 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 1.236 -2.123 4.735 0.00 0.00 -0.240 OA ENDBRANCH 6 10 TORSDOF 1 ENDMDL MODEL 4358 REMARK Name = DCSD004207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.019 A ATOM 3 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.025 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.140 A ATOM 6 F LIG 1 1.759 -1.099 4.015 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.082 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 -0.286 0.165 -0.199 0.00 0.00 +0.388 C ATOM 10 O LIG 1 -0.223 0.171 -1.485 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 -1.271 0.686 0.447 0.00 0.00 -0.241 OA ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 4359 REMARK Name = DCSD004208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.016 A ATOM 5 C LIG 1 1.808 -1.131 4.170 0.00 0.00 +0.032 C ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.026 A ATOM 7 I LIG 1 -0.882 0.394 2.902 0.00 0.00 -0.043 I ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.045 -2.228 -0.095 0.00 0.00 +0.341 C ATOM 10 O LIG 1 5.197 -2.295 0.355 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 3.674 -2.712 -1.319 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 4.696 -3.328 -2.110 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 2 9 TORSDOF 2 ENDMDL MODEL 4360 REMARK Name = DCSD004209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.252 1.847 -0.565 0.00 0.00 +0.008 A ATOM 2 C LIG 1 -0.367 0.976 -1.552 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -0.602 -0.323 -1.300 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -0.226 -0.839 -0.023 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.403 -0.001 1.010 0.00 0.00 +0.081 A ATOM 6 N LIG 1 0.705 -0.570 2.138 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 0.264 -1.975 1.943 0.00 0.00 +0.099 C ATOM 8 C LIG 1 -0.301 -2.030 0.562 0.00 0.00 +0.022 C ATOM 9 C LIG 1 0.627 1.419 0.653 0.00 0.00 +0.019 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -0.756 1.495 -2.866 0.00 0.00 +0.341 C ATOM 11 O LIG 1 -0.774 0.819 -3.882 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 -1.078 2.807 -2.736 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 -1.484 3.461 -3.943 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 4361 REMARK Name = DCSD004210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.011 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.054 A ATOM 4 CL LIG 1 4.181 -2.397 2.856 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.005 A ATOM 6 C LIG 1 1.743 -1.090 4.172 0.00 0.00 +0.032 C ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.077 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -0.389 0.128 2.642 0.00 0.00 +0.388 C ATOM 10 O LIG 1 -0.327 1.372 2.962 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 -1.415 -0.605 2.896 0.00 0.00 -0.241 OA ENDBRANCH 7 9 TORSDOF 1 ENDMDL MODEL 4362 REMARK Name = DCSD004211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.037 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.148 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.147 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.148 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.755 -1.101 4.151 0.00 0.00 +0.394 C ATOM 8 O LIG 1 1.191 -2.098 4.735 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 2.282 -0.122 4.797 0.00 0.00 -0.240 OA ENDBRANCH 4 7 BRANCH 3 10 ATOM 10 O LIG 1 3.901 -2.237 2.687 0.00 0.00 -0.475 OA BRANCH 10 11 ATOM 11 C LIG 1 4.143 -3.619 2.432 0.00 0.00 +0.205 C ATOM 12 C LIG 1 4.725 -4.256 3.677 0.00 0.00 +0.051 C ENDBRANCH 10 11 ENDBRANCH 3 10 BRANCH 5 13 ATOM 13 O LIG 1 -0.299 0.082 2.594 0.00 0.00 -0.475 OA BRANCH 13 14 ATOM 14 C LIG 1 -0.526 1.471 2.368 0.00 0.00 +0.205 C ATOM 15 C LIG 1 -1.182 2.070 3.593 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 5 ENDMDL MODEL 4363 REMARK Name = DCSD004212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.109 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.173 A ATOM 4 F LIG 1 3.868 -2.222 2.704 0.00 0.00 -0.202 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.164 A ATOM 6 F LIG 1 1.767 -1.104 4.015 0.00 0.00 -0.202 F ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -0.391 0.129 2.672 0.00 0.00 +0.034 C ATOM 9 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.002 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 4.058 -2.234 -0.106 0.00 0.00 +0.390 C ATOM 11 O LIG 1 5.003 -2.776 0.580 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 4.070 -2.199 -1.393 0.00 0.00 -0.240 OA ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 4364 REMARK Name = DCSD004213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.040 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.178 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.236 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.122 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.384 0.126 2.649 0.00 0.00 +0.391 C ATOM 8 O LIG 1 -0.321 1.370 2.973 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -1.410 -0.607 2.907 0.00 0.00 -0.240 OA ENDBRANCH 5 7 BRANCH 3 10 ATOM 10 O LIG 1 3.896 -2.237 2.693 0.00 0.00 -0.468 OA ATOM 11 C LIG 1 4.960 -2.799 1.928 0.00 0.00 +0.253 C ENDBRANCH 3 10 BRANCH 4 12 ATOM 12 O LIG 1 1.764 -1.103 4.039 0.00 0.00 -0.283 OA ATOM 13 H LIG 1 0.959 -0.669 4.359 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 3 ENDMDL MODEL 4365 REMARK Name = DCSD004214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.068 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -0.401 0.137 2.654 0.00 0.00 +0.031 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 1.776 -1.111 4.169 0.00 0.00 +0.418 C ATOM 9 F LIG 1 0.690 -1.775 4.660 0.00 0.00 -0.166 F ATOM 10 F LIG 1 1.739 0.128 4.740 0.00 0.00 -0.166 F ATOM 11 F LIG 1 2.863 -1.727 4.718 0.00 0.00 -0.166 F ENDBRANCH 4 8 BRANCH 2 12 ATOM 12 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 13 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 14 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 12 TORSDOF 2 ENDMDL MODEL 4366 REMARK Name = DCSD004215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.013 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.075 A ATOM 4 CL LIG 1 4.185 -2.398 2.853 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.106 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.097 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.008 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 1.747 -1.094 4.090 0.00 0.00 -0.127 N ATOM 9 H LIG 1 2.515 -1.480 4.597 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 0.990 -0.636 4.550 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 6 11 ATOM 11 C LIG 1 -0.390 0.130 2.639 0.00 0.00 +0.389 C ATOM 12 O LIG 1 -0.327 1.375 2.956 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 -1.417 -0.601 2.892 0.00 0.00 -0.240 OA ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 4367 REMARK Name = DCSD004216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.196 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.083 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.374 0.121 2.666 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -1.317 0.664 1.977 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 -0.389 0.088 3.953 0.00 0.00 -0.241 OA ENDBRANCH 5 7 BRANCH 3 10 ATOM 10 O LIG 1 3.889 -2.231 2.705 0.00 0.00 -0.287 OA ATOM 11 H LIG 1 4.562 -2.582 2.100 0.00 0.00 +0.000 HD ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 4368 REMARK Name = DCSD004217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.080 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.375 0.121 2.665 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -1.318 0.663 1.976 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 -0.391 0.088 3.952 0.00 0.00 -0.241 OA ENDBRANCH 5 7 BRANCH 3 10 ATOM 10 S LIG 1 4.202 -2.412 2.922 0.00 0.00 -0.051 S ATOM 11 H LIG 1 3.712 -2.181 4.149 0.00 0.00 +0.000 HD ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 4369 REMARK Name = DCSD004218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.075 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.085 A ATOM 3 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.011 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 3.955 -2.269 2.716 0.00 0.00 +0.101 C ATOM 8 N LIG 1 4.829 -2.769 3.294 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 C LIG 1 1.716 -1.079 4.132 0.00 0.00 +0.342 C ATOM 10 O LIG 1 1.695 -2.101 4.827 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 1.664 0.192 4.629 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 1.581 0.324 6.053 0.00 0.00 +0.209 C ATOM 13 C LIG 1 1.534 1.794 6.410 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 4370 REMARK Name = DCSD004219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.743 -1.397 3.161 0.00 0.00 +0.145 A ATOM 2 C LIG 1 0.837 -1.043 1.815 0.00 0.00 +0.114 A ATOM 3 C LIG 1 -0.194 -1.368 0.934 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -1.321 -2.046 1.399 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -1.416 -2.401 2.745 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -0.384 -2.076 3.626 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.020 -0.326 1.307 0.00 0.00 +0.391 C ATOM 8 O LIG 1 2.965 -0.031 2.130 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 2.067 -0.018 0.058 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 1 10 ATOM 10 O LIG 1 1.740 -1.089 4.037 0.00 0.00 -0.470 OA BRANCH 10 11 ATOM 11 C LIG 1 2.374 -2.178 4.705 0.00 0.00 +0.232 C BRANCH 11 15 ATOM 12 C LIG 1 6.416 -1.082 5.639 0.00 0.00 +0.000 A ATOM 13 C LIG 1 5.393 -0.820 6.551 0.00 0.00 -0.000 A ATOM 14 C LIG 1 4.080 -1.177 6.247 0.00 0.00 -0.001 A ATOM 15 C LIG 1 3.788 -1.795 5.031 0.00 0.00 +0.021 A ATOM 16 C LIG 1 4.810 -2.057 4.119 0.00 0.00 -0.001 A ATOM 17 C LIG 1 6.124 -1.701 4.423 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4371 REMARK Name = DCSD004220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.091 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.025 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.081 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.374 0.122 2.665 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -1.317 0.665 1.975 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 -0.390 0.089 3.952 0.00 0.00 -0.241 OA ENDBRANCH 5 7 BRANCH 3 10 ATOM 10 N LIG 1 3.938 -2.262 2.740 0.00 0.00 -0.101 N ATOM 11 H LIG 1 4.859 -2.218 2.274 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 S LIG 1 3.615 -3.747 3.550 0.00 0.00 +0.075 S ATOM 13 O LIG 1 2.255 -3.780 4.048 0.00 0.00 -0.153 OA ATOM 14 O LIG 1 4.731 -4.040 4.431 0.00 0.00 -0.153 OA ATOM 15 C LIG 1 3.725 -4.881 2.184 0.00 0.00 +0.202 C ENDBRANCH 10 12 ENDBRANCH 3 10 TORSDOF 3 ENDMDL MODEL 4372 REMARK Name = DCSD004221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.015 A ATOM 3 C LIG 1 4.064 -2.238 -0.138 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.078 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.036 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 7 F LIG 1 -0.272 0.066 2.602 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.029 A ENDROOT BRANCH 4 9 ATOM 9 C LIG 1 3.962 -2.275 2.784 0.00 0.00 +0.388 C ATOM 10 O LIG 1 4.960 -1.547 3.144 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 3.870 -3.524 3.080 0.00 0.00 -0.241 OA ENDBRANCH 4 9 TORSDOF 1 ENDMDL MODEL 4373 REMARK Name = DCSD004222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.067 A ATOM 3 CL LIG 1 4.235 -2.331 -0.268 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.125 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.156 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.092 A ATOM 7 CL LIG 1 -0.583 0.235 2.759 0.00 0.00 -0.079 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.015 A ENDROOT BRANCH 4 9 ATOM 9 C LIG 1 3.967 -2.278 2.782 0.00 0.00 +0.392 C ATOM 10 O LIG 1 3.873 -3.526 3.074 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 4.964 -1.549 3.138 0.00 0.00 -0.240 OA ENDBRANCH 4 9 BRANCH 5 12 ATOM 12 O LIG 1 1.763 -1.101 4.040 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 1.133 -2.224 4.650 0.00 0.00 +0.253 C ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 4374 REMARK Name = DCSD004223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.043 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.202 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.115 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 -0.697 0.294 2.868 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 3.965 -2.188 -0.068 0.00 0.00 -0.286 OA ATOM 9 H LIG 1 4.607 -2.561 0.556 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 3 10 ATOM 10 C LIG 1 3.949 -2.268 2.773 0.00 0.00 +0.344 C ATOM 11 O LIG 1 5.130 -2.324 2.407 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 3.487 -2.777 3.955 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 4.450 -3.410 4.805 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 3 10 TORSDOF 3 ENDMDL MODEL 4375 REMARK Name = DCSD004224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.085 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.037 A ATOM 4 I LIG 1 4.397 -2.526 3.149 0.00 0.00 -0.042 I ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.017 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 7 CL LIG 1 -0.568 0.224 2.785 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.012 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.037 -2.222 -0.155 0.00 0.00 +0.388 C ATOM 10 O LIG 1 3.958 -3.457 -0.505 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 5.048 -1.481 -0.442 0.00 0.00 -0.240 OA ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 4376 REMARK Name = DCSD004225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.260 -0.872 -1.510 0.00 0.00 +0.006 A ATOM 2 C LIG 1 0.333 -0.919 -0.474 0.00 0.00 +0.079 A ATOM 3 C LIG 1 -0.169 -2.147 -0.044 0.00 0.00 +0.002 A ATOM 4 C LIG 1 0.256 -3.342 -0.643 0.00 0.00 -0.026 A ATOM 5 C LIG 1 -0.335 -4.648 -0.172 0.00 0.00 +0.026 C ATOM 6 C LIG 1 0.466 -5.869 -0.619 0.00 0.00 +0.005 C ATOM 7 C LIG 1 0.804 -5.769 -2.101 0.00 0.00 +0.005 C ATOM 8 C LIG 1 1.685 -4.550 -2.367 0.00 0.00 +0.026 C ATOM 9 C LIG 1 1.178 -3.293 -1.704 0.00 0.00 -0.026 A ATOM 10 C LIG 1 1.683 -2.052 -2.121 0.00 0.00 -0.004 A ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -0.119 0.326 0.167 0.00 0.00 +0.388 C ATOM 12 O LIG 1 0.360 1.447 -0.249 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 -0.978 0.255 1.124 0.00 0.00 -0.241 OA ENDBRANCH 2 11 TORSDOF 1 ENDMDL MODEL 4377 REMARK Name = DCSD004226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.092 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.096 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.059 A ATOM 6 CL LIG 1 -0.568 0.223 2.785 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.012 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 3.917 -2.249 2.751 0.00 0.00 -0.128 N ATOM 9 H LIG 1 4.711 -2.618 2.270 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.882 -2.208 3.748 0.00 0.00 +0.000 HD ENDBRANCH 3 8 BRANCH 2 11 ATOM 11 C LIG 1 4.033 -2.222 -0.126 0.00 0.00 +0.343 C ATOM 12 O LIG 1 4.697 -3.186 0.273 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 4.247 -1.579 -1.312 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 5.317 -2.070 -2.128 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 4378 REMARK Name = DCSD004228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.068 A ATOM 3 CL LIG 1 4.230 -2.324 -0.284 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.068 A ATOM 5 CL LIG 1 4.131 -2.373 2.951 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.087 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.087 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -0.365 0.116 2.690 0.00 0.00 +0.388 C ATOM 10 O LIG 1 -1.383 -0.621 2.966 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 -0.292 1.354 3.030 0.00 0.00 -0.240 OA ENDBRANCH 7 9 BRANCH 8 12 ATOM 12 C LIG 1 -0.276 0.159 -0.224 0.00 0.00 +0.388 C ATOM 13 O LIG 1 -0.185 1.407 -0.520 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 -1.274 -0.570 -0.584 0.00 0.00 -0.240 OA ENDBRANCH 8 12 TORSDOF 2 ENDMDL MODEL 4379 REMARK Name = DCSD004229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.012 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.036 A ATOM 5 I LIG 1 1.801 -1.147 4.769 0.00 0.00 -0.042 I ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.081 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.045 -2.228 -0.096 0.00 0.00 +0.341 C ATOM 9 O LIG 1 5.197 -2.295 0.354 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 O LIG 1 3.673 -2.711 -1.320 0.00 0.00 -0.441 OA ATOM 11 C LIG 1 4.695 -3.326 -2.111 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 2 8 BRANCH 6 12 ATOM 12 C LIG 1 -0.391 0.133 2.598 0.00 0.00 +0.342 C ATOM 13 O LIG 1 -0.323 1.082 3.387 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 -1.556 -0.470 2.216 0.00 0.00 -0.441 OA ATOM 15 C LIG 1 -2.765 0.050 2.781 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 6 12 TORSDOF 4 ENDMDL MODEL 4380 REMARK Name = DCSD004230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.145 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.075 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.454 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.849 -0.640 3.657 0.00 0.00 +0.145 A ATOM 12 C LIG 1 -1.156 0.003 4.857 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -1.720 -0.717 5.910 0.00 0.00 +0.033 A ATOM 14 C LIG 1 -1.977 -2.080 5.763 0.00 0.00 +0.140 A ATOM 15 F LIG 1 -2.519 -2.772 6.774 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -1.670 -2.723 4.564 0.00 0.00 +0.033 A ATOM 17 C LIG 1 -1.106 -2.003 3.511 0.00 0.00 +0.040 A ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 4381 REMARK Name = DCSD004231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.087 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.024 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.081 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.374 0.121 2.665 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -1.317 0.664 1.976 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 -0.390 0.088 3.952 0.00 0.00 -0.241 OA ENDBRANCH 5 7 BRANCH 3 10 ATOM 10 N LIG 1 3.925 -2.254 2.731 0.00 0.00 -0.130 N ATOM 11 H LIG 1 3.864 -2.252 3.739 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 N LIG 1 5.125 -2.576 2.141 0.00 0.00 +0.004 NA ATOM 13 H LIG 1 5.839 -1.938 2.489 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 5.398 -3.505 2.460 0.00 0.00 +0.000 HD ENDBRANCH 10 12 ENDBRANCH 3 10 TORSDOF 3 ENDMDL MODEL 4382 REMARK Name = DCSD004232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.014 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.149 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.297 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.087 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.064 A ATOM 6 CL LIG 1 -0.567 0.224 2.785 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.012 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.048 -2.229 -0.133 0.00 0.00 +0.394 C ATOM 9 O LIG 1 3.974 -3.467 -0.474 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 5.064 -1.490 -0.411 0.00 0.00 -0.240 OA ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 N LIG 1 3.923 -2.251 2.760 0.00 0.00 +0.081 N ATOM 12 O LIG 1 4.896 -1.545 3.113 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 3.838 -3.467 3.051 0.00 0.00 -0.576 OA ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 4383 REMARK Name = DCSD004233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.011 A ATOM 4 C LIG 1 4.011 -2.300 2.732 0.00 0.00 +0.032 C ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.060 A ATOM 6 CL LIG 1 1.751 -1.107 4.407 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.090 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -0.396 0.134 2.627 0.00 0.00 +0.389 C ATOM 10 O LIG 1 -0.335 1.380 2.939 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 -1.425 -0.597 2.875 0.00 0.00 -0.240 OA ENDBRANCH 7 9 TORSDOF 1 ENDMDL MODEL 4384 REMARK Name = DCSD004234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.296 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.110 A ATOM 5 BR LIG 1 1.732 -1.104 4.584 0.00 0.00 -0.042 Br ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.092 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 3.959 -2.272 2.692 0.00 0.00 +0.081 N ATOM 9 O LIG 1 3.887 -3.495 2.953 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 4.948 -1.574 3.016 0.00 0.00 -0.576 OA ENDBRANCH 3 8 BRANCH 6 11 ATOM 11 C LIG 1 -0.400 0.136 2.618 0.00 0.00 +0.388 C ATOM 12 O LIG 1 -0.340 1.383 2.927 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 -1.430 -0.594 2.863 0.00 0.00 -0.240 OA ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 4385 REMARK Name = DCSD004235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.031 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.146 A ATOM 3 F LIG 1 3.953 -2.179 -0.049 0.00 0.00 -0.204 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.108 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 7 CL LIG 1 -0.568 0.223 2.786 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.014 A ENDROOT BRANCH 4 9 ATOM 9 C LIG 1 3.970 -2.279 2.765 0.00 0.00 +0.390 C ATOM 10 O LIG 1 4.955 -2.802 2.122 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 3.904 -2.283 4.051 0.00 0.00 -0.240 OA ENDBRANCH 4 9 TORSDOF 1 ENDMDL MODEL 4386 REMARK Name = DCSD004237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.004 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.015 A ATOM 4 C LIG 1 4.014 -2.302 2.725 0.00 0.00 +0.032 C ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 6 BR LIG 1 1.746 -1.110 4.580 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.086 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -0.399 0.136 2.620 0.00 0.00 +0.388 C ATOM 10 O LIG 1 -0.339 1.383 2.929 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 -1.429 -0.594 2.866 0.00 0.00 -0.240 OA ENDBRANCH 7 9 TORSDOF 1 ENDMDL MODEL 4387 REMARK Name = DCSD004238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.040 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.139 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.047 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.117 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.202 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.045 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.775 -1.111 4.131 0.00 0.00 +0.344 C ATOM 8 O LIG 1 0.742 -1.147 4.811 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 3.038 -1.099 4.655 0.00 0.00 -0.445 OA BRANCH 9 10 ATOM 10 C LIG 1 3.145 -1.130 6.082 0.00 0.00 +0.209 C ATOM 11 C LIG 1 4.609 -1.111 6.467 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 5 12 ATOM 12 O LIG 1 -0.299 0.081 2.595 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 -0.923 0.446 1.948 0.00 0.00 +0.000 HD ENDBRANCH 5 12 BRANCH 2 14 ATOM 14 O LIG 1 3.973 -2.190 -0.049 0.00 0.00 -0.475 OA BRANCH 14 15 ATOM 15 C LIG 1 5.234 -2.182 0.618 0.00 0.00 +0.205 C ATOM 16 C LIG 1 6.339 -2.136 -0.416 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 2 14 TORSDOF 6 ENDMDL MODEL 4388 REMARK Name = DCSD004239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.813 -0.289 1.411 0.00 0.00 +0.139 A ATOM 2 C LIG 1 -0.385 0.340 0.242 0.00 0.00 +0.037 A ATOM 3 C LIG 1 -0.923 -0.034 -0.990 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -1.889 -1.038 -1.052 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -2.318 -1.667 0.116 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.780 -1.293 1.348 0.00 0.00 +0.037 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.457 -1.432 -2.352 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -3.348 -2.362 -2.382 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 -2.045 -0.835 -3.415 0.00 0.00 -0.241 OA ENDBRANCH 4 7 BRANCH 1 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.772 -0.610 3.767 0.00 0.00 +0.232 C BRANCH 11 15 ATOM 12 C LIG 1 1.145 0.998 7.252 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.053 1.550 6.797 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -0.676 1.027 5.664 0.00 0.00 -0.001 A ATOM 15 C LIG 1 -0.101 -0.048 4.986 0.00 0.00 +0.021 A ATOM 16 C LIG 1 1.096 -0.600 5.441 0.00 0.00 -0.001 A ATOM 17 C LIG 1 1.719 -0.077 6.574 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4389 REMARK Name = DCSD004240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.017 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.072 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.017 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.008 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.023 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.063 -2.237 -0.140 0.00 0.00 +0.022 C ATOM 8 C LIG 1 3.621 -3.404 -1.041 0.00 0.00 +0.005 C ATOM 9 C LIG 1 4.838 -1.198 -0.971 0.00 0.00 +0.005 C ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 C LIG 1 3.975 -2.281 2.765 0.00 0.00 +0.387 C ATOM 11 O LIG 1 4.977 -1.556 3.114 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 3.886 -3.532 3.051 0.00 0.00 -0.241 OA ENDBRANCH 3 10 BRANCH 4 13 ATOM 13 C LIG 1 1.727 -1.086 4.168 0.00 0.00 +0.022 C ATOM 14 C LIG 1 1.729 0.334 4.763 0.00 0.00 +0.005 C ATOM 15 C LIG 1 0.511 -1.873 4.691 0.00 0.00 +0.005 C ENDBRANCH 4 13 BRANCH 6 16 ATOM 16 C LIG 1 -0.301 0.173 -0.209 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -1.654 -0.528 0.017 0.00 0.00 +0.005 C ATOM 18 C LIG 1 -0.437 1.678 0.088 0.00 0.00 +0.005 C ENDBRANCH 6 16 TORSDOF 4 ENDMDL MODEL 4390 REMARK Name = DCSD004241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.017 2.612 1.087 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.286 2.339 0.674 0.00 0.00 +0.006 A ATOM 3 C LIG 1 0.612 1.068 0.187 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.988 0.782 -0.248 0.00 0.00 +0.348 C ATOM 5 O LIG 1 2.261 -0.463 -0.714 0.00 0.00 -0.386 OA ATOM 6 C LIG 1 1.352 -1.466 -0.805 0.00 0.00 +0.348 C ATOM 7 O LIG 1 1.661 -2.571 -1.236 0.00 0.00 -0.244 OA ATOM 8 C LIG 1 -0.026 -1.188 -0.372 0.00 0.00 +0.082 A ATOM 9 C LIG 1 -0.997 -2.193 -0.449 0.00 0.00 +0.082 A ATOM 10 C LIG 1 -2.303 -1.932 -0.039 0.00 0.00 +0.290 A ATOM 11 C LIG 1 -2.644 -0.671 0.448 0.00 0.00 +0.075 A ATOM 12 C LIG 1 -1.679 0.344 0.530 0.00 0.00 +0.006 A ATOM 13 O LIG 1 2.855 1.647 -0.188 0.00 0.00 -0.244 OA ATOM 14 C LIG 1 -0.354 0.072 0.112 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -1.995 1.621 1.016 0.00 0.00 +0.000 A ENDROOT BRANCH 10 16 ATOM 16 N LIG 1 -3.288 -2.952 -0.117 0.00 0.00 +0.081 N ATOM 17 O LIG 1 -2.961 -4.080 -0.559 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 -4.458 -2.697 0.257 0.00 0.00 -0.576 OA ENDBRANCH 10 16 TORSDOF 1 ENDMDL MODEL 4391 REMARK Name = DCSD004242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.017 A ATOM 3 C LIG 1 4.067 -2.240 -0.130 0.00 0.00 +0.034 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.188 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.017 A ATOM 6 C LIG 1 1.735 -1.092 4.168 0.00 0.00 +0.034 C ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.005 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.079 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 -0.287 0.163 -0.199 0.00 0.00 +0.388 C ATOM 10 O LIG 1 -0.224 0.169 -1.486 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 -1.271 0.685 0.447 0.00 0.00 -0.241 OA ENDBRANCH 8 9 BRANCH 4 12 ATOM 12 O LIG 1 3.891 -2.233 2.707 0.00 0.00 -0.287 OA ATOM 13 H LIG 1 4.561 -2.584 2.101 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 4392 REMARK Name = DCSD004243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.040 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.178 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.235 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.117 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.896 -2.236 2.694 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 4.960 -2.799 1.929 0.00 0.00 +0.253 C ENDBRANCH 3 7 BRANCH 4 9 ATOM 9 O LIG 1 1.766 -1.101 4.039 0.00 0.00 -0.283 OA ATOM 10 H LIG 1 0.962 -0.665 4.360 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 5 11 ATOM 11 C LIG 1 -0.371 0.123 2.637 0.00 0.00 +0.345 C ATOM 12 O LIG 1 -0.810 -0.252 3.731 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 -0.890 1.163 1.917 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 -2.013 1.845 2.487 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 5 11 TORSDOF 4 ENDMDL MODEL 4393 REMARK Name = DCSD004244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.372 -0.669 0.045 0.00 0.00 +0.328 C ATOM 2 O LIG 1 -1.009 -1.554 0.601 0.00 0.00 -0.257 OA ATOM 3 N LIG 1 0.010 -0.678 -1.275 0.00 0.00 -0.076 N ATOM 4 H LIG 1 -0.229 -1.456 -1.881 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 0.539 0.080 -1.694 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 0.366 1.462 1.425 0.00 0.00 -0.005 C ATOM 7 C LIG 1 0.032 0.496 0.796 0.00 0.00 +0.009 C ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 4394 REMARK Name = DCSD004245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.021 A ATOM 3 C LIG 1 4.073 -2.244 -0.113 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.009 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.148 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.296 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 1.783 -1.117 4.151 0.00 0.00 +0.394 C ATOM 9 O LIG 1 1.231 -2.122 4.734 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 2.321 -0.145 4.799 0.00 0.00 -0.240 OA ENDBRANCH 5 8 BRANCH 6 11 ATOM 11 N LIG 1 -0.347 0.109 2.618 0.00 0.00 +0.081 N ATOM 12 O LIG 1 -0.288 1.322 2.929 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 -1.350 -0.599 2.870 0.00 0.00 -0.576 OA ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 4395 REMARK Name = DCSD004246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.034 -0.228 0.710 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.959 -0.300 1.771 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.321 -0.166 2.997 0.00 0.00 +0.045 A ATOM 4 C LIG 1 2.930 -0.190 4.219 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.911 -0.022 5.111 0.00 0.00 -0.141 N ATOM 6 H LIG 1 1.976 0.015 6.120 0.00 0.00 +0.000 HD ATOM 7 N LIG 1 0.691 0.109 4.555 0.00 0.00 -0.148 NA ATOM 8 C LIG 1 0.909 0.024 3.231 0.00 0.00 +0.105 A ATOM 9 C LIG 1 0.008 0.092 2.152 0.00 0.00 +0.021 A ATOM 10 C LIG 1 0.627 -0.041 0.890 0.00 0.00 +0.002 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 4.406 -0.363 4.558 0.00 0.00 +0.407 C ATOM 12 O LIG 1 5.198 -0.507 3.585 0.00 0.00 -0.239 OA ATOM 13 O LIG 1 4.712 -0.349 5.784 0.00 0.00 -0.239 OA ENDBRANCH 4 11 TORSDOF 1 ENDMDL MODEL 4396 REMARK Name = DCSD004247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.125 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.004 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.003 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 2.316 0.133 4.690 0.00 0.00 -0.128 NA ATOM 9 H LIG 1 2.160 0.980 4.182 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 2.660 0.138 5.629 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 C LIG 1 2.470 -2.326 4.770 0.00 0.00 +0.138 C BRANCH 11 12 ATOM 12 C LIG 1 2.119 -2.713 6.213 0.00 0.00 +0.367 C ATOM 13 O LIG 1 1.233 -2.022 6.786 0.00 0.00 -0.246 OA ATOM 14 O LIG 1 2.772 -3.704 6.654 0.00 0.00 -0.246 OA ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 4397 REMARK Name = DCSD004248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.094 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.047 A ATOM 4 I LIG 1 4.397 -2.526 3.152 0.00 0.00 -0.041 I ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 7 BR LIG 1 -0.699 0.292 2.866 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.008 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 3.995 -2.199 -0.114 0.00 0.00 -0.128 N ATOM 10 H LIG 1 4.720 -2.670 0.386 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.960 -2.202 -1.112 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 4398 REMARK Name = DCSD004249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.942 -0.931 0.003 0.00 0.00 +0.035 A ATOM 2 C LIG 1 2.874 -1.553 -0.802 0.00 0.00 +0.160 A ATOM 3 CL LIG 1 4.360 -2.133 -0.178 0.00 0.00 -0.059 Cl ATOM 4 N LIG 1 2.688 -1.750 -2.124 0.00 0.00 -0.136 NA ATOM 5 N LIG 1 1.534 -1.321 -2.702 0.00 0.00 -0.136 NA ATOM 6 C LIG 1 0.604 -0.709 -1.938 0.00 0.00 +0.160 A ATOM 7 CL LIG 1 -0.809 -0.207 -2.767 0.00 0.00 -0.059 Cl ATOM 8 C LIG 1 0.767 -0.494 -0.585 0.00 0.00 +0.035 A ENDROOT TORSDOF 0 ENDMDL MODEL 4399 REMARK Name = DCSD004250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.016 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 -0.167 0.309 -0.718 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.112 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.179 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.377 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.098 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 1.050 -2.056 4.705 0.00 0.00 +0.101 N ATOM 9 O LIG 1 0.256 -2.868 5.228 0.00 0.00 +0.043 OA ATOM 10 O LIG 1 2.112 -1.696 5.258 0.00 0.00 -0.575 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 4400 REMARK Name = DCSD004251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.036 A ATOM 4 BR LIG 1 4.314 -2.473 2.932 0.00 0.00 -0.049 Br ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.054 A ATOM 6 C LIG 1 1.741 -1.095 4.173 0.00 0.00 +0.038 C ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.286 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 7 9 ATOM 9 N LIG 1 -0.348 0.107 2.616 0.00 0.00 +0.081 N ATOM 10 O LIG 1 -0.292 1.320 2.929 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 -1.351 -0.602 2.866 0.00 0.00 -0.576 OA ENDBRANCH 7 9 TORSDOF 1 ENDMDL MODEL 4401 REMARK Name = DCSD004252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.530 -0.958 0.053 0.00 0.00 +0.052 C ATOM 2 C LIG 1 1.952 -0.745 0.572 0.00 0.00 +0.155 C ATOM 3 C LIG 1 2.631 -2.088 0.841 0.00 0.00 +0.052 C ATOM 4 C LIG 1 1.760 -2.999 1.708 0.00 0.00 +0.091 C ATOM 5 N LIG 1 0.432 -3.186 1.123 0.00 0.00 -0.218 NA ATOM 6 H LIG 1 -0.120 -3.782 1.740 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.262 -1.910 0.952 0.00 0.00 +0.091 C ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 1.917 0.001 1.787 0.00 0.00 -0.223 OA ATOM 9 H LIG 1 1.497 0.851 1.581 0.00 0.00 +0.000 HD ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 4402 REMARK Name = DCSD004254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.021 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.108 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.116 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.247 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.059 A ATOM 6 C LIG 1 0.981 -2.130 4.757 0.00 0.00 +0.052 C ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.016 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -0.067 0.123 -0.288 0.00 0.00 -0.126 N ATOM 9 H LIG 1 -0.933 -0.109 -0.736 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 0.547 0.810 -0.685 0.00 0.00 +0.000 HD ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 4403 REMARK Name = DCSD004255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.008 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.104 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.170 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.084 0.155 -0.363 0.00 0.00 +0.420 C ATOM 8 F LIG 1 -1.258 0.854 -0.379 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -0.206 -0.782 -1.351 0.00 0.00 -0.166 F ATOM 10 F LIG 1 0.864 1.028 -0.821 0.00 0.00 -0.166 F ENDBRANCH 2 7 BRANCH 5 11 ATOM 11 N LIG 1 1.013 -2.072 4.693 0.00 0.00 -0.107 N ATOM 12 H LIG 1 0.391 -2.752 5.070 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 1.874 -1.840 5.138 0.00 0.00 +0.000 HD ENDBRANCH 5 11 TORSDOF 2 ENDMDL MODEL 4404 REMARK Name = DCSD004256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.559 -2.149 -2.601 0.00 0.00 +0.011 A ATOM 2 C LIG 1 -0.404 -3.318 -1.886 0.00 0.00 +0.060 A ATOM 3 C LIG 1 -0.496 -4.710 -2.326 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -0.740 -5.065 -3.464 0.00 0.00 -0.268 OA ATOM 5 N LIG 1 -0.255 -5.468 -1.206 0.00 0.00 -0.137 N ATOM 6 H LIG 1 -0.253 -6.482 -1.205 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.015 -4.707 -0.086 0.00 0.00 +0.272 C ATOM 8 O LIG 1 0.231 -5.061 1.052 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 -0.112 -3.317 -0.529 0.00 0.00 +0.066 A ATOM 10 C LIG 1 0.041 -2.146 0.184 0.00 0.00 +0.080 A ATOM 11 C LIG 1 -0.112 -0.948 -0.520 0.00 0.00 +0.290 A ATOM 12 C LIG 1 -0.409 -0.949 -1.899 0.00 0.00 +0.075 A ENDROOT BRANCH 11 13 ATOM 13 N LIG 1 0.035 0.290 0.161 0.00 0.00 +0.081 N ATOM 14 O LIG 1 0.299 0.281 1.388 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 -0.104 1.358 -0.482 0.00 0.00 -0.576 OA ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 4405 REMARK Name = DCSD004257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.675 -2.292 6.008 0.00 0.00 +0.226 A ATOM 2 N LIG 1 1.889 -1.489 6.758 0.00 0.00 -0.204 NA ATOM 3 C LIG 1 1.946 -1.674 8.096 0.00 0.00 +0.177 A ATOM 4 C LIG 1 2.747 -2.620 8.715 0.00 0.00 +0.309 A ATOM 5 C LIG 1 3.542 -3.427 7.909 0.00 0.00 +0.082 A ATOM 6 C LIG 1 3.511 -3.267 6.529 0.00 0.00 +0.064 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.757 -2.759 10.126 0.00 0.00 +0.083 N ATOM 8 O LIG 1 2.024 -2.010 10.819 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 3.497 -3.629 10.648 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 1 10 ATOM 10 O LIG 1 2.628 -2.114 4.650 0.00 0.00 -0.455 OA BRANCH 10 11 ATOM 11 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.234 C BRANCH 11 15 ATOM 12 C LIG 1 1.883 -1.037 -0.113 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.957 -1.847 0.546 0.00 0.00 -0.000 A ATOM 14 C LIG 1 0.915 -1.867 1.940 0.00 0.00 -0.001 A ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 16 C LIG 1 2.726 -0.269 2.018 0.00 0.00 -0.001 A ATOM 17 C LIG 1 2.767 -0.248 0.623 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4406 REMARK Name = DCSD004259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.443 -3.825 6.441 0.00 0.00 +0.225 A ATOM 2 N LIG 1 -4.651 -3.354 5.191 0.00 0.00 -0.209 NA ATOM 3 C LIG 1 -3.686 -2.557 4.681 0.00 0.00 +0.119 A ATOM 4 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.096 A ATOM 5 C LIG 1 -2.351 -2.712 6.644 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -3.322 -3.536 7.202 0.00 0.00 +0.059 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.141 N ATOM 8 H LIG 1 -0.741 -1.162 5.333 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -1.589 -0.791 3.511 0.00 0.00 +0.425 C ATOM 10 O LIG 1 -2.462 -0.895 2.658 0.00 0.00 -0.224 OA BRANCH 9 11 ATOM 11 O LIG 1 -0.448 -0.050 3.337 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 -0.316 0.619 2.082 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -0.311 -0.430 0.971 0.00 0.00 +0.044 C ATOM 14 C LIG 1 1.006 1.382 2.105 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -1.490 1.582 1.918 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 16 ATOM 16 O LIG 1 -5.413 -4.635 6.969 0.00 0.00 -0.455 OA BRANCH 16 17 ATOM 17 C LIG 1 -6.544 -4.900 6.147 0.00 0.00 +0.234 C BRANCH 17 21 ATOM 18 C LIG 1 -9.291 -7.392 8.303 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -9.393 -6.003 8.390 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -8.499 -5.193 7.689 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -7.505 -5.772 6.901 0.00 0.00 +0.021 A ATOM 22 C LIG 1 -7.403 -7.160 6.814 0.00 0.00 -0.001 A ATOM 23 C LIG 1 -8.296 -7.970 7.515 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 6 ENDMDL MODEL 4407 REMARK Name = DCSD004260 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 8.181 -2.715 -3.993 0.00 0.00 +0.007 A ATOM 2 C LIG 1 8.621 -4.002 -3.683 0.00 0.00 +0.056 A ATOM 3 C LIG 1 9.140 -4.822 -4.686 0.00 0.00 +0.013 A ATOM 4 C LIG 1 9.218 -4.354 -5.998 0.00 0.00 +0.062 A ATOM 5 BR LIG 1 9.921 -5.473 -7.352 0.00 0.00 -0.047 Br ATOM 6 C LIG 1 8.778 -3.067 -6.307 0.00 0.00 +0.146 A ATOM 7 F LIG 1 8.846 -2.601 -7.563 0.00 0.00 -0.204 F ATOM 8 C LIG 1 8.260 -2.248 -5.305 0.00 0.00 +0.030 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 8.540 -4.488 -2.315 0.00 0.00 +0.265 C ATOM 10 O LIG 1 8.459 -5.707 -2.081 0.00 0.00 -0.268 OA ATOM 11 N LIG 1 8.582 -3.528 -1.297 0.00 0.00 -0.202 N ATOM 12 H LIG 1 8.712 -2.552 -1.540 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 8.536 -3.854 0.111 0.00 0.00 +0.115 C BRANCH 13 14 ATOM 14 C LIG 1 9.906 -4.063 0.660 0.00 0.00 +0.022 C ATOM 15 C LIG 1 10.500 -5.440 0.642 0.00 0.00 +0.002 C ATOM 16 C LIG 1 10.074 -4.824 1.942 0.00 0.00 +0.002 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 4408 REMARK Name = DCSD004261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.015 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.062 A ATOM 5 BR LIG 1 1.750 -1.112 4.566 0.00 0.00 -0.047 Br ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.146 A ATOM 7 F LIG 1 -0.281 0.072 2.585 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.059 -2.235 -0.103 0.00 0.00 +0.388 C ATOM 10 O LIG 1 4.074 -2.201 -1.391 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 5.003 -2.778 0.585 0.00 0.00 -0.241 OA ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 4409 REMARK Name = DCSD004263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.211 -0.976 1.472 0.00 0.00 +0.109 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.030 0.303 1.415 0.00 0.00 +0.002 C ATOM 3 C LIG 1 0.407 0.187 0.999 0.00 0.00 +0.019 C ATOM 4 C LIG 1 -0.684 -0.036 -0.006 0.00 0.00 +0.002 C ENDBRANCH 1 3 BRANCH 1 5 ATOM 5 N LIG 1 1.677 -0.773 2.816 0.00 0.00 -0.131 NA ATOM 6 H LIG 1 1.895 -1.575 3.388 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 1.972 0.147 3.101 0.00 0.00 +0.000 HD ENDBRANCH 1 5 TORSDOF 2 ENDMDL MODEL 4410 REMARK Name = DCSD004264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.677 0.097 1.260 0.00 0.00 -0.082 N ATOM 2 H LIG 1 2.485 -0.376 1.658 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.568 1.477 1.438 0.00 0.00 +0.535 C ATOM 4 N LIG 1 0.473 2.146 0.901 0.00 0.00 +0.135 N ATOM 5 H LIG 1 -0.246 1.648 0.382 0.00 0.00 +0.000 HD ATOM 6 H LIG 1 0.363 3.151 1.014 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 N LIG 1 2.527 2.199 2.141 0.00 0.00 +0.135 N ATOM 8 H LIG 1 2.452 3.204 2.275 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.337 1.736 2.546 0.00 0.00 +0.000 HD ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 0.678 -0.678 0.524 0.00 0.00 +0.247 C BRANCH 10 14 ATOM 11 C LIG 1 1.597 -4.869 0.499 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.812 -4.333 1.520 0.00 0.00 -0.000 A ATOM 13 C LIG 1 0.513 -2.971 1.528 0.00 0.00 -0.001 A ATOM 14 C LIG 1 1.000 -2.144 0.515 0.00 0.00 +0.021 A ATOM 15 C LIG 1 1.784 -2.680 -0.506 0.00 0.00 -0.001 A ATOM 16 C LIG 1 2.083 -4.043 -0.514 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4411 REMARK Name = DCSD004266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.308 1.257 -0.213 0.00 0.00 -0.188 N ATOM 2 C LIG 1 -0.927 0.708 -0.800 0.00 0.00 +0.170 C ATOM 3 C LIG 1 -0.773 -0.782 -1.095 0.00 0.00 +0.062 C ATOM 4 C LIG 1 -0.240 -1.561 0.114 0.00 0.00 +0.105 C ATOM 5 C LIG 1 1.062 -0.938 0.633 0.00 0.00 +0.062 C ATOM 6 C LIG 1 0.911 0.551 0.930 0.00 0.00 +0.170 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.893 2.413 -0.730 0.00 0.00 +0.495 C ATOM 8 N LIG 1 0.754 2.720 -2.075 0.00 0.00 +0.130 N ATOM 9 H LIG 1 1.173 3.558 -2.471 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 0.228 2.114 -2.702 0.00 0.00 +0.000 HD BRANCH 7 11 ATOM 11 N LIG 1 1.615 3.256 0.102 0.00 0.00 +0.130 N ATOM 12 H LIG 1 2.050 4.103 -0.255 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 1.730 3.049 1.091 0.00 0.00 +0.000 HD ENDBRANCH 7 11 ENDBRANCH 1 7 BRANCH 4 14 ATOM 14 N LIG 1 -1.233 -1.648 1.160 0.00 0.00 -0.170 N ATOM 15 H LIG 1 -1.235 -0.933 1.880 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -2.179 -2.649 1.236 0.00 0.00 +0.421 C ATOM 17 O LIG 1 -2.304 -3.578 0.445 0.00 0.00 -0.225 OA BRANCH 16 18 ATOM 18 O LIG 1 -2.969 -2.453 2.334 0.00 0.00 -0.441 OA BRANCH 18 19 ATOM 19 C LIG 1 -4.002 -3.423 2.540 0.00 0.00 +0.138 C ATOM 20 C LIG 1 -4.938 -3.401 1.332 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.755 -3.029 3.809 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -3.354 -4.797 2.704 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 4 14 TORSDOF 5 ENDMDL MODEL 4412 REMARK Name = DCSD004267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.995 1.549 -0.229 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.696 2.191 -0.336 0.00 0.00 +0.000 C ATOM 3 C LIG 1 -0.428 1.553 0.036 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.353 0.179 0.610 0.00 0.00 +0.044 C ATOM 5 C LIG 1 -1.347 -0.851 0.188 0.00 0.00 +0.134 C ATOM 6 I LIG 1 -3.365 -0.717 0.448 0.00 0.00 -0.019 I ATOM 7 N LIG 1 -0.799 -1.918 -0.306 0.00 0.00 -0.142 NA ATOM 8 N LIG 1 0.614 -1.704 -0.388 0.00 0.00 -0.147 NA ATOM 9 C LIG 1 0.857 -0.506 0.035 0.00 0.00 +0.105 C ATOM 10 C LIG 1 2.131 0.225 -0.058 0.00 0.00 +0.021 C ENDROOT TORSDOF 0 ENDMDL MODEL 4413 REMARK Name = DCSD004268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.020 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.092 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.116 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.116 A ATOM 6 BR LIG 1 1.071 -2.285 5.124 0.00 0.00 -0.028 Br ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.027 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -0.065 0.119 -0.278 0.00 0.00 -0.178 N ATOM 9 H LIG 1 0.620 0.782 -0.662 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.182 -0.127 -1.089 0.00 0.00 +0.246 C ATOM 11 O LIG 1 -2.128 -0.870 -0.848 0.00 0.00 -0.273 OA ATOM 12 C LIG 1 -1.124 0.657 -2.376 0.00 0.00 +0.097 C ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 4414 REMARK Name = DCSD004269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.085 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 7 I LIG 1 -0.887 0.396 2.897 0.00 0.00 -0.042 I ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.805 -1.129 4.151 0.00 0.00 +0.388 C ATOM 10 O LIG 1 1.262 -2.138 4.734 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 2.353 -0.162 4.798 0.00 0.00 -0.240 OA ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 4415 REMARK Name = DCSD004270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.675 -2.292 6.008 0.00 0.00 +0.225 A ATOM 2 N LIG 1 1.888 -1.491 6.759 0.00 0.00 -0.209 NA ATOM 3 C LIG 1 1.943 -1.678 8.097 0.00 0.00 +0.120 A ATOM 4 C LIG 1 2.745 -2.624 8.715 0.00 0.00 +0.108 A ATOM 5 C LIG 1 3.541 -3.430 7.908 0.00 0.00 +0.024 A ATOM 6 C LIG 1 3.511 -3.267 6.528 0.00 0.00 +0.059 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.754 -2.765 10.112 0.00 0.00 -0.126 N ATOM 8 H LIG 1 2.137 -2.205 10.669 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.308 -3.489 10.532 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 1 10 ATOM 10 O LIG 1 2.628 -2.114 4.650 0.00 0.00 -0.455 OA BRANCH 10 11 ATOM 11 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.234 C BRANCH 11 15 ATOM 12 C LIG 1 1.883 -1.037 -0.113 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.957 -1.847 0.546 0.00 0.00 -0.000 A ATOM 14 C LIG 1 0.915 -1.867 1.940 0.00 0.00 -0.001 A ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 16 C LIG 1 2.726 -0.269 2.018 0.00 0.00 -0.001 A ATOM 17 C LIG 1 2.767 -0.248 0.623 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4416 REMARK Name = DCSD004271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.058 -0.388 5.520 0.00 0.00 +0.151 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -5.096 -2.241 2.422 0.00 0.00 +0.119 A ATOM 3 C LIG 1 -4.239 -3.183 3.009 0.00 0.00 +0.394 A ATOM 4 N LIG 1 -3.771 -2.625 4.184 0.00 0.00 -0.099 N ATOM 5 H LIG 1 -3.132 -3.036 4.854 0.00 0.00 +0.000 HD ATOM 6 N LIG 1 -4.321 -1.298 4.383 0.00 0.00 -0.242 N ATOM 7 C LIG 1 -5.131 -1.087 3.288 0.00 0.00 +0.103 A BRANCH 3 8 ATOM 8 N LIG 1 -3.853 -4.461 2.593 0.00 0.00 +0.103 N ATOM 9 O LIG 1 -3.052 -5.138 3.302 0.00 0.00 +0.043 OA ATOM 10 O LIG 1 -4.305 -4.935 1.511 0.00 0.00 -0.575 OA ENDBRANCH 3 8 ENDBRANCH 1 6 BRANCH 1 11 ATOM 11 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.145 C BRANCH 11 12 ATOM 12 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.167 N ATOM 13 H LIG 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 15 O LIG 1 -1.798 0.854 2.478 0.00 0.00 -0.225 OA BRANCH 14 16 ATOM 16 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 16 17 ATOM 17 C LIG 1 0.562 -0.396 2.073 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -0.346 -1.018 1.014 0.00 0.00 +0.044 C ATOM 19 C LIG 1 1.855 -1.197 2.208 0.00 0.00 +0.044 C ATOM 20 C LIG 1 0.867 1.064 1.740 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 4417 REMARK Name = DCSD004272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.061 0.266 0.052 0.00 0.00 +0.495 C ATOM 2 N LIG 1 -0.145 -0.205 0.551 0.00 0.00 +0.130 N ATOM 3 H LIG 1 -0.414 -1.180 0.445 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -0.792 0.413 1.035 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 N LIG 1 1.396 1.571 0.207 0.00 0.00 -0.189 N ATOM 6 C LIG 1 0.381 2.608 0.346 0.00 0.00 +0.168 C ATOM 7 C LIG 1 0.645 3.763 -0.616 0.00 0.00 +0.041 C ATOM 8 C LIG 1 2.079 4.277 -0.483 0.00 0.00 +0.007 C ATOM 9 C LIG 1 3.087 3.139 -0.646 0.00 0.00 +0.041 C ATOM 10 C LIG 1 2.787 1.994 0.317 0.00 0.00 +0.168 C ENDBRANCH 1 5 BRANCH 1 11 ATOM 11 N LIG 1 1.925 -0.599 -0.604 0.00 0.00 +0.130 N ATOM 12 H LIG 1 1.693 -1.581 -0.729 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.814 -0.274 -0.975 0.00 0.00 +0.000 HD ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 4418 REMARK Name = DCSD004273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.080 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.000 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.007 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.080 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.007 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.125 0.365 -0.014 0.00 0.00 +0.388 C ATOM 12 O LIG 1 -1.328 0.624 0.366 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 0.678 1.278 -0.439 0.00 0.00 -0.241 OA ENDBRANCH 5 11 BRANCH 8 14 ATOM 14 C LIG 1 3.498 -6.709 -0.168 0.00 0.00 +0.388 C ATOM 15 O LIG 1 4.701 -6.968 -0.547 0.00 0.00 -0.241 OA ATOM 16 O LIG 1 2.695 -7.622 0.258 0.00 0.00 -0.241 OA ENDBRANCH 8 14 TORSDOF 2 ENDMDL MODEL 4419 REMARK Name = DCSD004274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.030 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.149 A ATOM 4 F LIG 1 3.880 -2.226 2.684 0.00 0.00 -0.204 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.141 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.147 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 1.768 -1.108 4.149 0.00 0.00 +0.393 C ATOM 9 O LIG 1 1.209 -2.108 4.735 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 2.300 -0.132 4.798 0.00 0.00 -0.240 OA ENDBRANCH 5 8 BRANCH 6 11 ATOM 11 O LIG 1 -0.298 0.082 2.595 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 -1.310 0.666 1.777 0.00 0.00 +0.253 C ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 4420 REMARK Name = DCSD004275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.030 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.146 A ATOM 4 F LIG 1 3.883 -2.231 2.676 0.00 0.00 -0.204 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.068 A ATOM 6 BR LIG 1 1.781 -1.129 4.574 0.00 0.00 -0.046 Br ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.088 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -0.394 0.139 2.625 0.00 0.00 +0.388 C ATOM 10 O LIG 1 -0.331 1.386 2.932 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 -1.425 -0.588 2.876 0.00 0.00 -0.240 OA ENDBRANCH 7 9 TORSDOF 1 ENDMDL MODEL 4421 REMARK Name = DCSD004277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.037 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.135 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 1.762 -1.106 4.171 0.00 0.00 +0.034 C ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.079 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -0.387 0.129 2.644 0.00 0.00 +0.388 C ATOM 9 O LIG 1 -0.323 1.373 2.964 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 -1.413 -0.603 2.901 0.00 0.00 -0.241 OA ENDBRANCH 6 8 BRANCH 3 11 ATOM 11 O LIG 1 3.900 -2.237 2.688 0.00 0.00 -0.472 OA ATOM 12 C LIG 1 4.961 -2.797 1.918 0.00 0.00 +0.253 C ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 4422 REMARK Name = DCSD004278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.021 A ATOM 3 C LIG 1 4.074 -2.244 -0.113 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.107 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.146 A ATOM 7 F LIG 1 -0.278 0.069 2.592 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.029 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.757 -1.103 4.147 0.00 0.00 +0.390 C ATOM 10 O LIG 1 0.750 -0.569 4.747 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 2.727 -1.659 4.786 0.00 0.00 -0.240 OA ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 4423 REMARK Name = DCSD004279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.443 0.545 -1.139 0.00 0.00 +0.019 A ATOM 2 C LIG 1 -1.504 1.917 -0.879 0.00 0.00 +0.068 A ATOM 3 CL LIG 1 -2.704 2.836 -1.720 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 -0.616 2.515 0.035 0.00 0.00 +0.068 A ATOM 5 CL LIG 1 -0.666 4.210 0.380 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 0.345 1.750 0.702 0.00 0.00 +0.019 A ATOM 7 C LIG 1 0.382 0.398 0.425 0.00 0.00 +0.083 A ATOM 8 C LIG 1 1.253 -0.627 0.954 0.00 0.00 +0.348 C ATOM 9 O LIG 1 0.853 -1.783 0.339 0.00 0.00 -0.386 OA ATOM 10 C LIG 1 -0.189 -1.599 -0.530 0.00 0.00 +0.348 C ATOM 11 O LIG 1 -0.745 -2.439 -1.207 0.00 0.00 -0.244 OA ATOM 12 O LIG 1 2.145 -0.492 1.766 0.00 0.00 -0.244 OA ATOM 13 C LIG 1 -0.483 -0.185 -0.465 0.00 0.00 +0.083 A ENDROOT TORSDOF 0 ENDMDL MODEL 4424 REMARK Name = DCSD004280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.075 -2.203 -1.389 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 S LIG 1 -0.613 0.250 2.816 0.00 0.00 -0.113 S ATOM 11 C LIG 1 -1.227 -1.202 3.697 0.00 0.00 +0.074 C ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 4425 REMARK Name = DCSD004282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.075 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.004 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.776 -1.111 4.169 0.00 0.00 +0.418 C ATOM 8 F LIG 1 0.690 -1.775 4.660 0.00 0.00 -0.166 F ATOM 9 F LIG 1 1.739 0.128 4.740 0.00 0.00 -0.166 F ATOM 10 F LIG 1 2.863 -1.727 4.718 0.00 0.00 -0.166 F ENDBRANCH 4 7 BRANCH 5 11 ATOM 11 C LIG 1 -0.401 0.137 2.654 0.00 0.00 +0.418 C ATOM 12 F LIG 1 -0.032 1.153 3.485 0.00 0.00 -0.166 F ATOM 13 F LIG 1 -1.100 -0.740 3.432 0.00 0.00 -0.166 F ATOM 14 F LIG 1 -1.324 0.673 1.803 0.00 0.00 -0.166 F ENDBRANCH 5 11 BRANCH 2 15 ATOM 15 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 16 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 17 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 15 TORSDOF 3 ENDMDL MODEL 4426 REMARK Name = DCSD004283 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 5.898 -2.563 -1.439 0.00 0.00 +0.007 A ATOM 8 C LIG 1 5.699 -3.828 -0.933 0.00 0.00 +0.035 A ATOM 9 S LIG 1 4.356 -3.893 0.128 0.00 0.00 -0.086 S ATOM 10 C LIG 1 4.037 -2.224 -0.088 0.00 0.00 +0.029 A ATOM 11 C LIG 1 4.935 -1.633 -0.949 0.00 0.00 +0.007 A ENDBRANCH 1 10 BRANCH 4 12 ATOM 12 C LIG 1 -0.374 0.121 2.666 0.00 0.00 +0.388 C ATOM 13 O LIG 1 -1.317 0.665 1.978 0.00 0.00 -0.241 OA ATOM 14 O LIG 1 -0.389 0.088 3.954 0.00 0.00 -0.241 OA ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 4427 REMARK Name = DCSD004285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.011 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.075 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.986 -2.288 2.773 0.00 0.00 +0.094 C ATOM 8 BR LIG 1 3.383 -3.990 3.495 0.00 0.00 -0.076 Br ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 C LIG 1 -0.361 0.113 2.657 0.00 0.00 +0.341 C ATOM 10 O LIG 1 -1.020 1.073 2.235 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -0.605 -0.518 3.846 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 -1.694 -0.021 4.631 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 5 9 TORSDOF 3 ENDMDL MODEL 4428 REMARK Name = DCSD004287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.800 1.277 -0.610 0.00 0.00 +0.002 A ATOM 2 C LIG 1 0.096 0.636 0.454 0.00 0.00 +0.022 A ATOM 3 C LIG 1 -0.445 -0.729 0.317 0.00 0.00 +0.082 A ATOM 4 N LIG 1 -1.072 -1.235 1.338 0.00 0.00 -0.244 NA ATOM 5 C LIG 1 -1.006 -0.154 2.355 0.00 0.00 +0.102 C ATOM 6 C LIG 1 -0.219 -1.402 -0.986 0.00 0.00 +0.025 A ATOM 7 C LIG 1 0.453 -0.736 -1.942 0.00 0.00 +0.077 A ATOM 8 C LIG 1 -0.259 0.953 1.695 0.00 0.00 +0.063 C ATOM 9 C LIG 1 0.969 0.611 -1.764 0.00 0.00 +0.006 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 0.655 -1.436 -3.215 0.00 0.00 +0.341 C ATOM 11 O LIG 1 0.754 -2.648 -3.309 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 0.706 -0.517 -4.212 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 0.901 -1.049 -5.526 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 7 10 BRANCH 8 14 ATOM 14 C LIG 1 0.029 2.215 2.358 0.00 0.00 +0.236 C ATOM 15 O LIG 1 -0.324 2.461 3.511 0.00 0.00 -0.283 OA ENDBRANCH 8 14 TORSDOF 3 ENDMDL MODEL 4429 REMARK Name = DCSD004288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.096 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.095 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.014 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.021 A ATOM 6 C LIG 1 -0.390 0.129 2.675 0.00 0.00 +0.031 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.050 -2.230 -0.129 0.00 0.00 +0.389 C ATOM 9 O LIG 1 3.976 -3.468 -0.469 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 5.066 -1.492 -0.406 0.00 0.00 -0.240 OA ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 N LIG 1 3.917 -2.249 2.750 0.00 0.00 -0.128 N ATOM 12 H LIG 1 4.712 -2.617 2.270 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.883 -2.208 3.748 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 4430 REMARK Name = DCSD004289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.010 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.114 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.145 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.982 -2.284 2.748 0.00 0.00 +0.391 C ATOM 8 O LIG 1 3.931 -2.297 4.034 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 4.957 -2.801 2.087 0.00 0.00 -0.240 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 O LIG 1 1.740 -1.089 4.037 0.00 0.00 -0.475 OA BRANCH 10 11 ATOM 11 C LIG 1 0.624 -1.750 4.631 0.00 0.00 +0.205 C BRANCH 11 12 ATOM 12 C LIG 1 1.040 -2.292 5.990 0.00 0.00 +0.047 C ATOM 13 C LIG 1 -0.097 -3.025 6.678 0.00 0.00 +0.004 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 4 ENDMDL MODEL 4431 REMARK Name = DCSD004290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.047 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.175 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.206 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.175 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.047 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.086 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 -0.288 0.162 -0.198 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -0.227 0.167 -1.485 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -1.272 0.684 0.449 0.00 0.00 -0.240 OA ENDBRANCH 6 7 BRANCH 2 10 ATOM 10 O LIG 1 3.968 -2.188 -0.061 0.00 0.00 -0.472 OA BRANCH 10 11 ATOM 11 C LIG 1 4.732 -1.326 -0.903 0.00 0.00 +0.206 C ATOM 12 C LIG 1 6.163 -1.818 -0.943 0.00 0.00 +0.051 C ENDBRANCH 10 11 ENDBRANCH 2 10 BRANCH 3 13 ATOM 13 O LIG 1 3.892 -2.232 2.706 0.00 0.00 -0.469 OA BRANCH 13 14 ATOM 14 C LIG 1 4.985 -1.395 3.076 0.00 0.00 +0.206 C ATOM 15 C LIG 1 5.991 -2.214 3.857 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 4 16 ATOM 16 O LIG 1 1.745 -1.094 4.037 0.00 0.00 -0.472 OA BRANCH 16 17 ATOM 17 C LIG 1 1.694 0.169 4.697 0.00 0.00 +0.206 C ATOM 18 C LIG 1 2.345 0.041 6.058 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 7 ENDMDL MODEL 4432 REMARK Name = DCSD004291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.041 A ATOM 4 BR LIG 1 4.316 -2.474 2.930 0.00 0.00 -0.049 Br ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.082 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.015 A ATOM 7 C LIG 1 -0.405 0.139 2.647 0.00 0.00 +0.031 C ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.734 -1.091 4.152 0.00 0.00 +0.388 C ATOM 10 O LIG 1 1.163 -2.084 4.733 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 2.253 -0.107 4.797 0.00 0.00 -0.240 OA ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 4433 REMARK Name = DCSD004292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.020 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.080 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.031 -2.221 -0.085 0.00 0.00 +0.111 A ATOM 8 N LIG 1 4.730 -3.297 0.440 0.00 0.00 -0.141 NA ATOM 9 N LIG 1 5.710 -3.678 -0.364 0.00 0.00 -0.109 NA ATOM 10 S LIG 1 5.806 -2.752 -1.757 0.00 0.00 +0.038 S ATOM 11 C LIG 1 4.476 -1.764 -1.310 0.00 0.00 +0.077 A ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 C LIG 1 -0.373 0.123 2.665 0.00 0.00 +0.388 C ATOM 13 O LIG 1 -1.316 0.667 1.976 0.00 0.00 -0.241 OA ATOM 14 O LIG 1 -0.389 0.090 3.953 0.00 0.00 -0.241 OA ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 4434 REMARK Name = DCSD004293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.122 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.020 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.587 0.233 2.798 0.00 0.00 +0.081 S ATOM 8 CL LIG 1 0.037 2.164 3.066 0.00 0.00 +0.060 Cl ATOM 9 O LIG 1 -1.734 0.327 1.913 0.00 0.00 -0.153 OA ATOM 10 O LIG 1 -0.683 -0.348 4.124 0.00 0.00 -0.153 OA ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 12 O LIG 1 4.075 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4435 REMARK Name = DCSD004294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.059 A ATOM 3 CL LIG 1 4.251 -2.340 -0.224 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.024 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 6 CL LIG 1 1.789 -1.129 4.403 0.00 0.00 -0.081 Cl ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.106 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.098 A ENDROOT BRANCH 7 9 ATOM 9 N LIG 1 -0.335 0.100 2.629 0.00 0.00 -0.127 N ATOM 10 H LIG 1 -0.333 0.122 3.627 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -1.040 0.561 2.095 0.00 0.00 +0.000 HD ENDBRANCH 7 9 BRANCH 8 12 ATOM 12 C LIG 1 -0.274 0.159 -0.228 0.00 0.00 +0.389 C ATOM 13 O LIG 1 -0.180 1.406 -0.526 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 -1.270 -0.570 -0.590 0.00 0.00 -0.240 OA ENDBRANCH 8 12 TORSDOF 2 ENDMDL MODEL 4436 REMARK Name = DCSD004295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.060 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.151 A ATOM 3 F LIG 1 3.953 -2.179 -0.049 0.00 0.00 -0.204 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.135 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.151 A ATOM 6 F LIG 1 1.748 -1.094 4.015 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.060 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -0.188 0.108 -0.131 0.00 0.00 -0.204 F ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 3.971 -2.279 2.763 0.00 0.00 +0.392 C ATOM 11 O LIG 1 4.955 -2.802 2.117 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 3.907 -2.285 4.049 0.00 0.00 -0.240 OA ENDBRANCH 4 10 TORSDOF 1 ENDMDL MODEL 4437 REMARK Name = DCSD004296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.483 -0.185 -0.465 0.00 0.00 +0.114 A ATOM 2 C LIG 1 -0.189 -1.599 -0.530 0.00 0.00 +0.350 C ATOM 3 O LIG 1 0.853 -1.783 0.339 0.00 0.00 -0.386 OA ATOM 4 C LIG 1 1.253 -0.627 0.954 0.00 0.00 +0.350 C ATOM 5 O LIG 1 2.146 -0.492 1.765 0.00 0.00 -0.244 OA ATOM 6 O LIG 1 -0.744 -2.439 -1.207 0.00 0.00 -0.244 OA ATOM 7 C LIG 1 -1.443 0.545 -1.139 0.00 0.00 +0.176 A ATOM 8 F LIG 1 -2.284 -0.029 -2.006 0.00 0.00 -0.202 F ATOM 9 C LIG 1 -1.504 1.917 -0.879 0.00 0.00 +0.197 A ATOM 10 F LIG 1 -2.416 2.671 -1.506 0.00 0.00 -0.199 F ATOM 11 C LIG 1 -0.616 2.515 0.035 0.00 0.00 +0.197 A ATOM 12 F LIG 1 -0.694 3.832 0.268 0.00 0.00 -0.199 F ATOM 13 C LIG 1 0.345 1.750 0.702 0.00 0.00 +0.176 A ATOM 14 F LIG 1 1.191 2.314 1.571 0.00 0.00 -0.202 F ATOM 15 C LIG 1 0.382 0.398 0.425 0.00 0.00 +0.114 A ENDROOT TORSDOF 0 ENDMDL MODEL 4438 REMARK Name = DCSD004297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.011 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.110 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.146 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.055 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.092 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.326 0.097 2.636 0.00 0.00 -0.128 N ATOM 8 H LIG 1 -0.322 0.117 3.636 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -1.038 0.561 2.110 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.038 -2.223 -0.115 0.00 0.00 +0.344 C ATOM 11 O LIG 1 5.194 -2.291 0.321 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 3.650 -2.696 -1.337 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 4.663 -3.305 -2.145 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 2 10 BRANCH 3 14 ATOM 14 O LIG 1 3.881 -2.228 2.724 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 3.744 -3.614 3.031 0.00 0.00 +0.253 C ENDBRANCH 3 14 TORSDOF 4 ENDMDL MODEL 4439 REMARK Name = DCSD004298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.006 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.080 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.007 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.369 -1.969 -1.220 0.00 0.00 +0.388 C ATOM 12 O LIG 1 5.132 -1.379 -0.370 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 4.394 -1.712 -2.478 0.00 0.00 -0.241 OA ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 4440 REMARK Name = DCSD004299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.149 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.297 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.082 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.041 A ATOM 6 BR LIG 1 -0.698 0.294 2.866 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.048 -2.229 -0.133 0.00 0.00 +0.394 C ATOM 9 O LIG 1 3.974 -3.466 -0.474 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 5.063 -1.490 -0.411 0.00 0.00 -0.240 OA ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 N LIG 1 3.921 -2.254 2.760 0.00 0.00 +0.081 N ATOM 12 O LIG 1 4.897 -1.550 3.113 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 3.834 -3.470 3.051 0.00 0.00 -0.576 OA ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 4441 REMARK Name = DCSD004300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.443 0.886 0.447 0.00 0.00 +0.010 A ATOM 2 C LIG 1 0.365 2.001 0.725 0.00 0.00 +0.080 A ATOM 3 C LIG 1 -0.181 3.149 1.306 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.534 3.158 1.587 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -2.355 4.195 2.248 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -3.745 3.640 1.932 0.00 0.00 +0.210 C ATOM 7 O LIG 1 -3.640 2.222 1.665 0.00 0.00 -0.475 OA ATOM 8 C LIG 1 -2.326 2.054 1.308 0.00 0.00 +0.135 A ATOM 9 C LIG 1 -1.807 0.904 0.746 0.00 0.00 +0.037 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 1.802 1.956 0.407 0.00 0.00 +0.388 C ATOM 11 O LIG 1 2.286 0.885 -0.121 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 2.526 2.987 0.668 0.00 0.00 -0.241 OA ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 4442 REMARK Name = DCSD004302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.053 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.173 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.178 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.115 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.299 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.148 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.325 0.094 2.666 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -1.318 -0.622 2.937 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -0.258 1.300 2.999 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 O LIG 1 3.970 -2.187 -0.061 0.00 0.00 -0.468 OA ATOM 11 C LIG 1 3.937 -2.123 -1.485 0.00 0.00 +0.253 C ENDBRANCH 2 10 BRANCH 3 12 ATOM 12 O LIG 1 3.885 -2.229 2.717 0.00 0.00 -0.468 OA ATOM 13 C LIG 1 3.751 -3.616 3.021 0.00 0.00 +0.253 C ENDBRANCH 3 12 BRANCH 6 14 ATOM 14 C LIG 1 -0.258 0.148 -0.226 0.00 0.00 +0.347 C ATOM 15 O LIG 1 -1.440 -0.212 -0.197 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 0.216 1.169 -1.000 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 -0.737 1.852 -1.821 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 6 14 TORSDOF 5 ENDMDL MODEL 4443 REMARK Name = DCSD004303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.438 -0.624 1.671 0.00 0.00 +0.172 C ATOM 2 C LIG 1 1.184 0.584 1.115 0.00 0.00 +0.061 C ATOM 3 C LIG 1 1.108 0.703 -0.418 0.00 0.00 +0.076 C ATOM 4 N LIG 1 -0.361 0.582 -0.836 0.00 0.00 -0.138 N ATOM 5 H LIG 1 -0.796 1.463 -0.460 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -1.251 -0.523 -0.256 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -2.714 -0.121 -0.535 0.00 0.00 +0.019 C ATOM 8 C LIG 1 -0.996 -1.892 -0.901 0.00 0.00 +0.019 C ATOM 9 C LIG 1 1.582 2.113 -0.828 0.00 0.00 +0.019 C ATOM 10 C LIG 1 2.010 -0.329 -1.107 0.00 0.00 +0.019 C ATOM 11 C LIG 1 -1.033 -0.568 1.267 0.00 0.00 +0.061 C ENDROOT BRANCH 4 12 ATOM 12 O LIG 1 -0.502 0.666 -2.265 0.00 0.00 -0.118 OA ATOM 13 H LIG 1 -0.215 -0.231 -2.491 0.00 0.00 +0.000 HD ENDBRANCH 4 12 BRANCH 1 14 ATOM 14 O LIG 1 0.534 -0.591 3.094 0.00 0.00 -0.449 OA BRANCH 14 15 ATOM 15 C LIG 1 0.526 -1.799 3.717 0.00 0.00 +0.341 C ATOM 16 O LIG 1 0.444 -2.890 3.173 0.00 0.00 -0.245 OA BRANCH 15 20 ATOM 17 C LIG 1 0.828 -1.307 7.952 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.819 -0.188 7.119 0.00 0.00 +0.000 A ATOM 19 C LIG 1 0.721 -0.349 5.737 0.00 0.00 +0.006 A ATOM 20 C LIG 1 0.631 -1.628 5.188 0.00 0.00 +0.076 A ATOM 21 C LIG 1 0.639 -2.747 6.021 0.00 0.00 +0.006 A ATOM 22 C LIG 1 0.737 -2.586 7.403 0.00 0.00 +0.000 A ENDBRANCH 15 20 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 4 ENDMDL MODEL 4444 REMARK Name = DCSD004304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.434 -1.506 6.270 0.00 0.00 -0.002 A ATOM 2 C LIG 1 -3.877 -0.220 5.965 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -5.085 0.244 6.487 0.00 0.00 -0.003 A ATOM 4 C LIG 1 -5.849 -0.579 7.314 0.00 0.00 -0.000 A ATOM 5 C LIG 1 -5.405 -1.866 7.619 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -4.198 -2.330 7.097 0.00 0.00 -0.000 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 0.205 -2.287 5.988 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.014 -1.811 6.473 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.183 -2.012 5.740 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -2.134 -2.689 4.522 0.00 0.00 +0.080 A ATOM 11 C LIG 1 -0.916 -3.165 4.037 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.253 -2.964 4.770 0.00 0.00 +0.000 A BRANCH 10 13 ATOM 13 C LIG 1 -3.351 -2.920 3.719 0.00 0.00 +0.388 C ATOM 14 O LIG 1 -3.690 -2.038 2.847 0.00 0.00 -0.241 OA ATOM 15 O LIG 1 -4.027 -3.995 3.921 0.00 0.00 -0.241 OA ENDBRANCH 10 13 ENDBRANCH 1 9 BRANCH 2 16 ATOM 16 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.145 C BRANCH 16 17 ATOM 17 N LIG 1 -1.935 1.248 5.761 0.00 0.00 -0.164 N ATOM 18 H LIG 1 -1.986 1.359 6.769 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -0.775 1.632 5.122 0.00 0.00 +0.421 C ATOM 20 O LIG 1 -0.564 1.559 3.916 0.00 0.00 -0.225 OA BRANCH 19 21 ATOM 21 O LIG 1 0.121 2.114 6.036 0.00 0.00 -0.441 OA BRANCH 21 22 ATOM 22 C LIG 1 1.375 2.552 5.513 0.00 0.00 +0.138 C ATOM 23 C LIG 1 2.058 1.367 4.831 0.00 0.00 +0.044 C ATOM 24 C LIG 1 2.214 3.053 6.686 0.00 0.00 +0.044 C ATOM 25 C LIG 1 1.118 3.680 4.515 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 16 17 ENDBRANCH 2 16 TORSDOF 6 ENDMDL MODEL 4445 REMARK Name = DCSD004305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.090 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.066 A ATOM 4 CL LIG 1 4.140 -2.377 2.932 0.00 0.00 -0.082 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.041 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.141 A ATOM 7 F LIG 1 -0.273 0.065 2.602 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.043 -2.230 -0.140 0.00 0.00 +0.389 C ATOM 10 O LIG 1 3.963 -3.467 -0.485 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 5.059 -1.494 -0.421 0.00 0.00 -0.240 OA ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 4446 REMARK Name = DCSD004306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.082 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.047 A ATOM 4 BR LIG 1 4.263 -2.446 3.029 0.00 0.00 -0.049 Br ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.082 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.291 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -0.334 0.101 2.641 0.00 0.00 +0.081 N ATOM 9 O LIG 1 -0.353 0.071 3.895 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 -1.254 0.631 1.973 0.00 0.00 -0.576 OA ENDBRANCH 6 8 BRANCH 2 11 ATOM 11 C LIG 1 4.024 -2.215 -0.144 0.00 0.00 +0.342 C ATOM 12 O LIG 1 4.350 -3.407 -0.092 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 4.653 -1.279 -0.917 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 5.758 -1.733 -1.707 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 4447 REMARK Name = DCSD004307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.073 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.003 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 3.974 -2.279 2.730 0.00 0.00 +0.341 C ATOM 8 O LIG 1 3.842 -3.241 3.496 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 5.168 -1.670 2.459 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 6.324 -2.199 3.117 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 11 ATOM 11 C LIG 1 1.729 -1.087 4.168 0.00 0.00 +0.132 C BRANCH 11 12 ATOM 12 C LIG 1 2.631 -0.073 4.732 0.00 0.00 +0.078 C ATOM 13 N LIG 1 3.344 0.726 5.180 0.00 0.00 -0.196 NA ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 4448 REMARK Name = DCSD004308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.011 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.079 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.290 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.082 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.086 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.074 -2.244 -0.113 0.00 0.00 +0.419 C ATOM 8 F LIG 1 4.212 -3.576 0.154 0.00 0.00 -0.166 F ATOM 9 F LIG 1 5.278 -1.681 0.203 0.00 0.00 -0.166 F ATOM 10 F LIG 1 3.982 -2.150 -1.472 0.00 0.00 -0.166 F ENDBRANCH 2 7 BRANCH 4 11 ATOM 11 N LIG 1 1.756 -1.102 4.095 0.00 0.00 +0.081 N ATOM 12 O LIG 1 2.698 -1.642 4.724 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 0.775 -0.582 4.681 0.00 0.00 -0.576 OA ENDBRANCH 4 11 BRANCH 6 14 ATOM 14 C LIG 1 -0.288 0.163 -0.199 0.00 0.00 +0.388 C ATOM 15 O LIG 1 -0.225 0.167 -1.486 0.00 0.00 -0.240 OA ATOM 16 O LIG 1 -1.272 0.684 0.447 0.00 0.00 -0.240 OA ENDBRANCH 6 14 TORSDOF 3 ENDMDL MODEL 4449 REMARK Name = DCSD004309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.004 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.049 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.083 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.730 -1.087 4.149 0.00 0.00 +0.388 C ATOM 8 O LIG 1 2.246 -0.102 4.796 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 1.157 -2.079 4.734 0.00 0.00 -0.241 OA ENDBRANCH 4 7 BRANCH 3 10 ATOM 10 C LIG 1 3.974 -2.282 2.726 0.00 0.00 +0.234 C ATOM 11 O LIG 1 4.941 -2.800 2.163 0.00 0.00 -0.283 OA ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 4450 REMARK Name = DCSD004312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.082 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.083 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.300 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.127 A ATOM 6 CL LIG 1 -0.594 0.239 2.743 0.00 0.00 -0.076 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 1.793 -1.118 4.099 0.00 0.00 +0.082 N ATOM 9 O LIG 1 1.259 -2.094 4.674 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 2.321 -0.174 4.732 0.00 0.00 -0.576 OA ENDBRANCH 4 8 BRANCH 2 11 ATOM 11 C LIG 1 4.043 -2.232 -0.095 0.00 0.00 +0.342 C ATOM 12 O LIG 1 4.701 -3.192 0.327 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 4.284 -1.605 -1.287 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 5.368 -2.109 -2.075 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 4451 REMARK Name = DCSD004313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.679 -1.065 4.464 0.00 0.00 -0.086 S ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.860 -1.974 3.710 0.00 0.00 +0.074 A ATOM 3 C LIG 1 0.251 -1.193 3.389 0.00 0.00 +0.039 A ATOM 4 C LIG 1 0.277 -0.476 2.193 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -0.806 -0.540 1.317 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.917 -1.322 1.637 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.944 -2.038 2.834 0.00 0.00 +0.011 A BRANCH 2 8 ATOM 8 C LIG 1 -0.936 -2.728 4.926 0.00 0.00 +0.101 C ATOM 9 N LIG 1 -0.998 -3.340 5.910 0.00 0.00 -0.191 NA ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 1.701 0.689 4.792 0.00 0.00 +0.036 A ATOM 11 C LIG 1 2.792 1.488 4.452 0.00 0.00 +0.086 A ATOM 12 C LIG 1 2.768 2.855 4.729 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.653 3.423 5.346 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.562 2.623 5.686 0.00 0.00 +0.001 A ATOM 15 C LIG 1 0.586 1.256 5.409 0.00 0.00 +0.007 A BRANCH 11 16 ATOM 16 C LIG 1 3.994 0.933 3.799 0.00 0.00 +0.388 C ATOM 17 O LIG 1 4.035 0.898 2.514 0.00 0.00 -0.240 OA ATOM 18 O LIG 1 4.954 0.505 4.538 0.00 0.00 -0.240 OA ENDBRANCH 11 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4452 REMARK Name = DCSD004314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.025 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.091 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.091 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.083 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.012 -2.211 -0.073 0.00 0.00 -0.128 N ATOM 8 H LIG 1 4.724 -2.675 0.453 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.008 -2.231 -1.073 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 1.756 -1.100 4.085 0.00 0.00 -0.128 N ATOM 11 H LIG 1 2.527 -1.487 4.591 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.002 -0.644 4.557 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 6 13 ATOM 13 C LIG 1 -0.286 0.164 -0.199 0.00 0.00 +0.388 C ATOM 14 O LIG 1 -0.223 0.171 -1.486 0.00 0.00 -0.241 OA ATOM 15 O LIG 1 -1.271 0.686 0.447 0.00 0.00 -0.241 OA ENDBRANCH 6 13 TORSDOF 3 ENDMDL MODEL 4453 REMARK Name = DCSD004315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.285 -1.536 -0.808 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.218 -2.536 -0.532 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.560 -2.738 0.792 0.00 0.00 +0.075 A ATOM 4 C LIG 1 3.495 -3.703 1.349 0.00 0.00 +0.341 C ATOM 5 O LIG 1 3.484 -3.508 2.705 0.00 0.00 -0.440 OA ATOM 6 C LIG 1 2.579 -2.449 3.109 0.00 0.00 +0.236 C ATOM 7 O LIG 1 4.153 -4.517 0.732 0.00 0.00 -0.245 OA ATOM 8 C LIG 1 2.018 -1.998 1.823 0.00 0.00 +0.028 A ATOM 9 C LIG 1 1.093 -1.004 1.562 0.00 0.00 -0.001 A ATOM 10 C LIG 1 0.726 -0.775 0.233 0.00 0.00 -0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 4454 REMARK Name = DCSD004316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.005 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.063 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.084 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.974 -2.282 2.726 0.00 0.00 +0.284 C ATOM 8 O LIG 1 3.954 -3.493 3.003 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 5.056 -1.484 3.081 0.00 0.00 -0.084 N ATOM 10 H LIG 1 5.850 -1.864 3.587 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 5.052 -0.501 2.830 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 4 12 ATOM 12 C LIG 1 1.730 -1.087 4.149 0.00 0.00 +0.388 C ATOM 13 O LIG 1 2.246 -0.102 4.796 0.00 0.00 -0.241 OA ATOM 14 O LIG 1 1.157 -2.079 4.734 0.00 0.00 -0.241 OA ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 4455 REMARK Name = DCSD004317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.084 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.079 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.566 0.223 2.786 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.012 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 3.974 -2.283 2.798 0.00 0.00 +0.419 C ATOM 9 F LIG 1 5.186 -1.697 2.575 0.00 0.00 -0.166 F ATOM 10 F LIG 1 4.150 -3.609 2.526 0.00 0.00 -0.166 F ATOM 11 F LIG 1 3.775 -2.217 4.147 0.00 0.00 -0.166 F ENDBRANCH 3 8 BRANCH 2 12 ATOM 12 C LIG 1 4.050 -2.232 -0.124 0.00 0.00 +0.388 C ATOM 13 O LIG 1 3.976 -3.472 -0.463 0.00 0.00 -0.241 OA ATOM 14 O LIG 1 5.069 -1.497 -0.400 0.00 0.00 -0.241 OA ENDBRANCH 2 12 TORSDOF 2 ENDMDL MODEL 4456 REMARK Name = DCSD004318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.072 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.076 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.015 A ATOM 6 C LIG 1 -0.402 0.139 2.651 0.00 0.00 +0.031 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.073 -2.245 -0.113 0.00 0.00 +0.419 C ATOM 9 F LIG 1 4.211 -3.576 0.154 0.00 0.00 -0.166 F ATOM 10 F LIG 1 5.277 -1.682 0.202 0.00 0.00 -0.166 F ATOM 11 F LIG 1 3.981 -2.152 -1.472 0.00 0.00 -0.166 F ENDBRANCH 2 8 BRANCH 4 12 ATOM 12 C LIG 1 1.774 -1.114 4.149 0.00 0.00 +0.387 C ATOM 13 O LIG 1 1.219 -2.117 4.734 0.00 0.00 -0.241 OA ATOM 14 O LIG 1 2.308 -0.140 4.799 0.00 0.00 -0.241 OA ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 4457 REMARK Name = DCSD004319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.101 4.129 0.00 0.00 +0.005 C ATOM 2 C LIG 1 0.642 -0.942 4.879 0.00 0.00 +0.061 C ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 2 9 ATOM 9 C LIG 1 0.718 -0.994 6.364 0.00 0.00 +0.284 C ATOM 10 O LIG 1 1.761 -1.177 6.981 0.00 0.00 -0.267 OA ATOM 11 N LIG 1 -0.510 -0.812 6.958 0.00 0.00 -0.084 N ATOM 12 H LIG 1 -0.603 -0.825 7.968 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -1.331 -0.665 6.379 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 2 ENDMDL MODEL 4458 REMARK Name = DCSD004320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.086 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.099 A ATOM 3 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.020 A ATOM 4 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.565 0.228 2.785 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.023 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.002 -2.203 -0.101 0.00 0.00 -0.127 N ATOM 9 H LIG 1 4.722 -2.671 0.409 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.977 -2.211 -1.099 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 1 11 ATOM 11 C LIG 1 3.930 -2.250 2.769 0.00 0.00 +0.102 C ATOM 12 N LIG 1 4.782 -2.734 3.390 0.00 0.00 -0.191 NA ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 4459 REMARK Name = DCSD004321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.992 1.065 2.082 0.00 0.00 +0.107 C ATOM 2 N LIG 1 -3.704 0.870 1.625 0.00 0.00 -0.225 NA ATOM 3 C LIG 1 -3.615 0.672 0.356 0.00 0.00 +0.163 A ATOM 4 N LIG 1 -2.336 0.422 -0.476 0.00 0.00 -0.209 N ATOM 5 N LIG 1 -2.691 0.268 -1.753 0.00 0.00 -0.163 NA ATOM 6 C LIG 1 -4.064 0.398 -1.789 0.00 0.00 +0.139 A ATOM 7 C LIG 1 -4.698 0.632 -0.633 0.00 0.00 +0.058 A ATOM 8 C LIG 1 -6.089 0.837 -0.167 0.00 0.00 +0.013 C ATOM 9 C LIG 1 -6.110 1.062 1.329 0.00 0.00 +0.054 C ATOM 10 BR LIG 1 -7.806 1.339 2.063 0.00 0.00 -0.047 Br ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -0.971 0.372 0.072 0.00 0.00 +0.223 C ATOM 12 O LIG 1 -0.063 -0.488 -0.625 0.00 0.00 -0.334 OA ATOM 13 C LIG 1 1.220 -0.545 -0.004 0.00 0.00 +0.144 C ATOM 14 C LIG 1 1.877 0.828 -0.001 0.00 0.00 +0.032 C ATOM 15 C LIG 1 0.974 1.854 0.674 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -0.433 1.806 0.083 0.00 0.00 +0.056 C ENDBRANCH 4 11 BRANCH 6 17 ATOM 17 C LIG 1 -4.787 0.282 -3.050 0.00 0.00 +0.203 C ATOM 18 O LIG 1 -6.014 0.432 -3.085 0.00 0.00 -0.289 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.962 0.016 -4.301 0.00 0.00 +0.180 C BRANCH 19 20 ATOM 20 C LIG 1 -4.726 -0.086 -5.599 0.00 0.00 +0.325 C ATOM 21 O LIG 1 -5.940 0.007 -5.716 0.00 0.00 -0.250 OA BRANCH 20 22 ATOM 22 O LIG 1 -3.842 -0.325 -6.613 0.00 0.00 -0.448 OA BRANCH 22 23 ATOM 23 C LIG 1 -4.421 -0.475 -7.913 0.00 0.00 +0.209 C ATOM 24 C LIG 1 -3.318 -0.732 -8.918 0.00 0.00 +0.051 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 6 17 TORSDOF 6 ENDMDL MODEL 4460 REMARK Name = DCSD004322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.154 -2.046 4.340 0.00 0.00 +0.180 A ATOM 2 N LIG 1 3.017 -2.028 3.557 0.00 0.00 -0.235 NA ATOM 3 C LIG 1 3.244 -1.291 2.493 0.00 0.00 +0.089 A ATOM 4 S LIG 1 4.806 -0.590 2.368 0.00 0.00 -0.053 S ATOM 5 C LIG 1 5.227 -1.324 3.860 0.00 0.00 +0.143 A ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 2.236 -1.034 1.402 0.00 0.00 +0.047 C ATOM 7 C LIG 1 1.749 -2.304 0.675 0.00 0.00 +0.006 C ATOM 8 C LIG 1 0.246 -2.369 0.918 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -0.161 -0.914 1.064 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.964 -0.325 1.901 0.00 0.00 +0.006 C ENDBRANCH 3 6 BRANCH 5 11 ATOM 11 N LIG 1 6.453 -1.170 4.418 0.00 0.00 -0.119 N ATOM 12 H LIG 1 7.170 -0.567 3.995 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 6.687 -1.574 5.334 0.00 0.00 +0.000 HD ENDBRANCH 5 11 BRANCH 1 14 ATOM 14 C LIG 1 4.161 -2.791 5.569 0.00 0.00 +0.361 C ATOM 15 O LIG 1 5.130 -2.877 6.351 0.00 0.00 -0.243 OA BRANCH 14 16 ATOM 16 O LIG 1 2.959 -3.415 5.805 0.00 0.00 -0.444 OA BRANCH 16 17 ATOM 17 C LIG 1 2.840 -4.190 7.003 0.00 0.00 +0.209 C ATOM 18 C LIG 1 1.449 -4.785 7.068 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 5 ENDMDL MODEL 4461 REMARK Name = DCSD004323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.149 -1.096 0.369 0.00 0.00 +0.241 C ATOM 2 O LIG 1 0.303 -2.297 0.198 0.00 0.00 -0.274 OA ATOM 3 N LIG 1 0.001 -0.111 -0.577 0.00 0.00 -0.174 N ATOM 4 BR LIG 1 0.005 -0.463 -2.414 0.00 0.00 +0.047 Br ATOM 5 C LIG 1 -0.150 1.155 -0.063 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -0.302 2.207 -0.667 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -0.094 1.044 1.434 0.00 0.00 +0.096 C ATOM 8 C LIG 1 0.088 -0.440 1.719 0.00 0.00 +0.096 C ENDROOT TORSDOF 0 ENDMDL MODEL 4462 REMARK Name = DCSD004324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.140 N ATOM 2 H LIG 1 -1.229 -0.595 5.339 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.425 C ATOM 4 O LIG 1 -1.248 -2.304 2.643 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -3.028 -3.286 4.636 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.101 A ATOM 7 C LIG 1 -3.011 -2.011 6.644 0.00 0.00 +0.132 A ATOM 8 BR LIG 1 -2.375 -0.556 7.702 0.00 0.00 -0.027 Br ATOM 9 N LIG 1 -3.935 -2.800 7.235 0.00 0.00 -0.226 NA ATOM 10 C LIG 1 -4.397 -3.837 6.501 0.00 0.00 +0.139 A ATOM 11 CL LIG 1 -5.571 -4.811 7.288 0.00 0.00 -0.061 Cl ATOM 12 C LIG 1 -3.980 -4.121 5.210 0.00 0.00 +0.032 A ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 0.560 -0.398 2.071 0.00 0.00 +0.138 C ATOM 15 C LIG 1 1.350 -1.693 1.891 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.500 0.806 2.093 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -0.489 -0.242 0.971 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 4463 REMARK Name = DCSD004325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.009 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.105 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.170 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.078 0.144 -0.330 0.00 0.00 +0.286 C ATOM 8 O LIG 1 0.695 0.944 -0.889 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 -1.259 -0.255 -0.950 0.00 0.00 -0.084 N ATOM 10 H LIG 1 -1.528 0.103 -1.861 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -1.866 -0.918 -0.481 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 N LIG 1 1.014 -2.073 4.692 0.00 0.00 -0.107 N ATOM 13 H LIG 1 0.391 -2.754 5.069 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 1.876 -1.843 5.137 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 4464 REMARK Name = DCSD004326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.063 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.205 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.138 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.109 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.102 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 2.866 -0.282 3.656 0.00 0.00 +0.392 C ATOM 8 O LIG 1 3.704 0.553 3.144 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 3.054 -0.829 4.808 0.00 0.00 -0.240 OA ENDBRANCH 3 7 BRANCH 2 10 ATOM 10 O LIG 1 2.251 0.818 1.083 0.00 0.00 -0.286 OA ATOM 11 H LIG 1 3.012 0.967 1.666 0.00 0.00 +0.000 HD ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 4465 REMARK Name = DCSD004327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.107 -1.891 -0.291 0.00 0.00 +0.007 A ATOM 2 C LIG 1 -0.114 -1.060 0.180 0.00 0.00 +0.084 A ATOM 3 S LIG 1 1.020 -1.898 1.152 0.00 0.00 -0.087 S ATOM 4 C LIG 1 0.189 -3.369 0.941 0.00 0.00 +0.003 A ATOM 5 C LIG 1 0.641 -4.641 1.587 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -0.064 -5.850 0.953 0.00 0.00 +0.005 C ATOM 7 C LIG 1 -1.565 -5.594 0.753 0.00 0.00 +0.005 C ATOM 8 C LIG 1 -1.816 -4.402 -0.185 0.00 0.00 +0.027 C ATOM 9 C LIG 1 -0.938 -3.237 0.151 0.00 0.00 -0.019 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 0.062 0.339 -0.041 0.00 0.00 +0.277 C ATOM 11 O LIG 1 0.630 1.026 0.839 0.00 0.00 -0.267 OA ATOM 12 N LIG 1 -0.387 0.917 -1.233 0.00 0.00 -0.162 N ATOM 13 C LIG 1 -0.238 2.325 -1.550 0.00 0.00 +0.148 C BRANCH 12 14 ATOM 14 O LIG 1 -1.031 0.195 -2.255 0.00 0.00 -0.260 OA ATOM 15 C LIG 1 -0.050 -0.297 -3.163 0.00 0.00 +0.206 C ENDBRANCH 12 14 ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 4466 REMARK Name = DCSD004328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.850 -0.278 3.629 0.00 0.00 +0.083 A ATOM 2 N LIG 1 3.664 0.602 3.005 0.00 0.00 -0.237 NA ATOM 3 C LIG 1 4.793 0.946 3.664 0.00 0.00 +0.174 A ATOM 4 C LIG 1 5.144 0.454 4.911 0.00 0.00 +0.305 A ATOM 5 C LIG 1 4.281 -0.450 5.521 0.00 0.00 +0.051 A ATOM 6 C LIG 1 4.583 -1.029 6.864 0.00 0.00 +0.038 C ATOM 7 C LIG 1 3.110 -0.828 4.874 0.00 0.00 +0.021 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 0.228 -2.239 1.830 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -0.633 -1.198 1.523 0.00 0.00 +0.099 A ATOM 10 N LIG 1 -0.412 0.092 1.864 0.00 0.00 -0.242 NA ATOM 11 C LIG 1 0.727 0.346 2.545 0.00 0.00 +0.100 A ATOM 12 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.037 A ATOM 13 C LIG 1 1.390 -1.938 2.531 0.00 0.00 +0.005 A ENDBRANCH 1 12 BRANCH 4 14 ATOM 14 N LIG 1 6.353 0.871 5.527 0.00 0.00 +0.082 N ATOM 15 O LIG 1 7.403 0.218 5.311 0.00 0.00 +0.042 OA ATOM 16 O LIG 1 6.340 1.882 6.271 0.00 0.00 -0.576 OA ENDBRANCH 4 14 TORSDOF 2 ENDMDL MODEL 4467 REMARK Name = DCSD004329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.850 -0.278 3.629 0.00 0.00 +0.083 A ATOM 2 N LIG 1 3.663 0.605 3.008 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 4.794 0.946 3.666 0.00 0.00 +0.117 A ATOM 4 C LIG 1 5.147 0.447 4.910 0.00 0.00 +0.104 A ATOM 5 C LIG 1 4.285 -0.460 5.516 0.00 0.00 -0.002 A ATOM 6 C LIG 1 4.594 -1.042 6.857 0.00 0.00 +0.033 C ATOM 7 C LIG 1 3.112 -0.835 4.870 0.00 0.00 +0.016 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -0.743 -0.722 2.708 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -0.566 -1.300 1.462 0.00 0.00 +0.099 A ATOM 10 N LIG 1 0.642 -1.552 0.909 0.00 0.00 -0.242 NA ATOM 11 C LIG 1 1.722 -1.206 1.645 0.00 0.00 +0.100 A ATOM 12 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.037 A ATOM 13 C LIG 1 0.392 -0.379 3.435 0.00 0.00 +0.005 A ENDBRANCH 1 12 BRANCH 4 14 ATOM 14 N LIG 1 6.345 0.855 5.524 0.00 0.00 -0.127 N ATOM 15 H LIG 1 6.610 0.450 6.401 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 6.963 1.473 5.035 0.00 0.00 +0.000 HD ENDBRANCH 4 14 TORSDOF 2 ENDMDL MODEL 4468 REMARK Name = DCSD004330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.078 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.286 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.051 A ATOM 4 C LIG 1 3.972 -2.281 2.804 0.00 0.00 +0.038 C ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.044 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.048 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.010 -2.211 -0.100 0.00 0.00 +0.081 N ATOM 9 O LIG 1 3.942 -3.418 -0.432 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 5.005 -1.498 -0.370 0.00 0.00 -0.576 OA ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.287 OA ATOM 12 H LIG 1 -0.174 -0.018 3.571 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 4469 REMARK Name = DCSD004331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.180 2.001 1.688 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -0.173 0.803 0.970 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -0.217 0.823 -0.534 0.00 0.00 +0.125 C ATOM 4 N LIG 1 -0.188 -0.506 -1.160 0.00 0.00 -0.241 N ATOM 5 C LIG 1 -0.765 -1.607 -0.391 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.101 -1.708 0.976 0.00 0.00 +0.067 C ATOM 7 C LIG 1 0.217 -0.708 -2.484 0.00 0.00 +0.405 C ATOM 8 O LIG 1 0.255 -1.804 -3.040 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 -0.139 -0.389 1.698 0.00 0.00 +0.062 A ATOM 10 N LIG 1 -0.094 -0.433 3.052 0.00 0.00 -0.212 NA ATOM 11 C LIG 1 -0.101 0.750 3.705 0.00 0.00 +0.279 A ATOM 12 C LIG 1 -0.143 1.981 3.077 0.00 0.00 +0.062 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 -0.060 0.703 5.074 0.00 0.00 -0.265 OA ATOM 14 H LIG 1 -0.067 1.601 5.433 0.00 0.00 +0.000 HD ENDBRANCH 11 13 BRANCH 7 15 ATOM 15 O LIG 1 0.566 0.462 -3.108 0.00 0.00 -0.442 OA BRANCH 15 16 ATOM 16 C LIG 1 0.988 0.347 -4.472 0.00 0.00 +0.138 C ATOM 17 C LIG 1 2.225 -0.548 -4.525 0.00 0.00 +0.044 C ATOM 18 C LIG 1 1.319 1.752 -4.971 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -0.156 -0.257 -5.285 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 7 15 TORSDOF 3 ENDMDL MODEL 4470 REMARK Name = DCSD004332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.031 A ATOM 5 BR LIG 1 1.698 -1.080 4.569 0.00 0.00 -0.049 Br ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 4.011 -2.300 2.731 0.00 0.00 +0.141 C BRANCH 8 9 ATOM 9 C LIG 1 3.703 -3.781 2.940 0.00 0.00 +0.369 C ATOM 10 O LIG 1 3.610 -4.146 4.146 0.00 0.00 -0.245 OA ATOM 11 O LIG 1 3.569 -4.457 1.881 0.00 0.00 -0.245 OA ENDBRANCH 8 9 ENDBRANCH 3 8 TORSDOF 2 ENDMDL MODEL 4471 REMARK Name = DCSD004333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.741 -0.418 0.687 0.00 0.00 +0.205 C ATOM 2 C LIG 1 1.855 -1.240 0.027 0.00 0.00 +0.142 C ATOM 3 N LIG 1 1.560 -2.264 1.007 0.00 0.00 -0.238 N ATOM 4 C LIG 1 2.231 -3.401 1.360 0.00 0.00 +0.405 C ATOM 5 O LIG 1 3.311 -3.741 0.884 0.00 0.00 -0.226 OA ATOM 6 C LIG 1 0.302 -1.685 1.432 0.00 0.00 +0.142 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.232 0.153 -0.208 0.00 0.00 -0.475 OA BRANCH 7 9 ATOM 8 C LIG 1 -1.155 1.777 1.260 0.00 0.00 +0.058 A ATOM 9 C LIG 1 -1.325 0.717 0.376 0.00 0.00 +0.148 A ATOM 10 C LIG 1 -2.605 0.247 0.102 0.00 0.00 +0.133 A ATOM 11 C LIG 1 -3.672 0.866 0.733 0.00 0.00 +0.108 A ATOM 12 N LIG 1 -3.546 1.898 1.597 0.00 0.00 -0.242 NA ATOM 13 C LIG 1 -2.287 2.328 1.839 0.00 0.00 +0.102 A BRANCH 10 14 ATOM 14 C LIG 1 -2.836 -0.872 -0.825 0.00 0.00 +0.392 C ATOM 15 O LIG 1 -1.822 -1.426 -1.394 0.00 0.00 -0.240 OA ATOM 16 O LIG 1 -4.046 -1.262 -1.037 0.00 0.00 -0.240 OA ENDBRANCH 10 14 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 17 ATOM 17 O LIG 1 1.546 -4.109 2.308 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 2.164 -5.323 2.748 0.00 0.00 +0.138 C ATOM 19 C LIG 1 2.317 -6.255 1.547 0.00 0.00 +0.044 C ATOM 20 C LIG 1 1.252 -5.949 3.800 0.00 0.00 +0.044 C ATOM 21 C LIG 1 3.527 -4.984 3.351 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 5 ENDMDL MODEL 4472 REMARK Name = DCSD004334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.041 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.083 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.974 -2.282 2.726 0.00 0.00 +0.174 C ATOM 8 O LIG 1 4.354 -1.956 3.851 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 4.687 -3.416 2.051 0.00 0.00 +0.077 C ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 C LIG 1 1.730 -1.087 4.149 0.00 0.00 +0.388 C ATOM 11 O LIG 1 2.246 -0.102 4.796 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 1.157 -2.079 4.734 0.00 0.00 -0.241 OA ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 4473 REMARK Name = DCSD004335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.087 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.021 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.011 -2.211 -0.073 0.00 0.00 -0.130 N ATOM 8 H LIG 1 4.012 -2.179 -1.082 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 N LIG 1 4.902 -3.043 0.563 0.00 0.00 +0.004 NA ATOM 10 H LIG 1 4.754 -3.994 0.228 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 5.844 -2.786 0.271 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 -0.269 0.018 4.038 0.00 0.00 +0.253 C ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 4474 REMARK Name = DCSD005332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.723 1.310 0.489 0.00 0.00 +0.058 C ATOM 2 C LIG 1 0.200 0.407 0.851 0.00 0.00 -0.000 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.827 2.605 1.210 0.00 0.00 +0.284 C ATOM 4 O LIG 1 -0.099 2.915 2.147 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 -1.825 3.406 0.707 0.00 0.00 -0.084 N ATOM 6 H LIG 1 -2.006 4.321 1.107 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 -2.417 3.129 -0.070 0.00 0.00 +0.000 HD ENDBRANCH 1 3 BRANCH 2 8 ATOM 8 C LIG 1 0.359 -0.921 0.160 0.00 0.00 +0.117 C BRANCH 8 9 ATOM 9 S LIG 1 2.052 -1.065 -0.519 0.00 0.00 -0.126 S BRANCH 9 10 ATOM 10 C LIG 1 1.852 -0.086 -2.030 0.00 0.00 +0.059 C ATOM 11 C LIG 1 3.151 -0.039 -2.810 0.00 0.00 +0.013 C ENDBRANCH 9 10 ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 S LIG 1 0.041 -2.243 1.390 0.00 0.00 -0.126 S BRANCH 12 13 ATOM 13 C LIG 1 -1.770 -2.229 1.386 0.00 0.00 +0.059 C ATOM 14 C LIG 1 -2.313 -3.265 2.351 0.00 0.00 +0.013 C ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 2 8 TORSDOF 6 ENDMDL MODEL 4475 REMARK Name = DCSD005333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.854 0.720 0.132 0.00 0.00 +0.057 C ATOM 2 C LIG 1 0.174 -0.146 -0.028 0.00 0.00 +0.081 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 0.801 -0.840 1.147 0.00 0.00 +0.177 C ATOM 4 O LIG 1 1.365 -0.210 2.039 0.00 0.00 -0.291 OA ATOM 5 C LIG 1 0.756 -2.345 1.155 0.00 0.00 +0.077 C ENDBRANCH 2 3 BRANCH 2 6 ATOM 6 C LIG 1 0.734 -0.454 -1.386 0.00 0.00 +0.177 C ATOM 7 O LIG 1 0.048 -0.980 -2.260 0.00 0.00 -0.291 OA ATOM 8 C LIG 1 2.189 -0.137 -1.612 0.00 0.00 +0.077 C ENDBRANCH 2 6 BRANCH 1 9 ATOM 9 S LIG 1 -1.533 1.101 1.709 0.00 0.00 -0.102 S BRANCH 9 10 ATOM 10 C LIG 1 -2.809 -0.178 1.802 0.00 0.00 +0.089 C BRANCH 10 14 ATOM 11 C LIG 1 -5.040 0.022 5.466 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -5.601 0.497 4.280 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -4.876 0.432 3.091 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -3.590 -0.108 3.086 0.00 0.00 -0.011 A ATOM 15 C LIG 1 -3.029 -0.584 4.271 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -3.754 -0.519 5.461 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 1 17 ATOM 17 S LIG 1 -1.611 1.550 -1.222 0.00 0.00 -0.102 S BRANCH 17 18 ATOM 18 C LIG 1 -0.579 3.035 -1.276 0.00 0.00 +0.089 C BRANCH 18 19 ATOM 19 C LIG 1 -0.995 3.975 -2.373 0.00 0.00 -0.011 A ATOM 20 C LIG 1 -1.718 5.128 -2.065 0.00 0.00 -0.003 A ATOM 21 C LIG 1 -2.105 6.001 -3.082 0.00 0.00 -0.000 A ATOM 22 C LIG 1 -1.769 5.721 -4.407 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -1.046 4.568 -4.715 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -0.659 3.696 -3.698 0.00 0.00 -0.003 A ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 4476 REMARK Name = DCSD005334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.558 -0.053 0.155 0.00 0.00 +0.117 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.310 1.436 -0.594 0.00 0.00 +0.083 C ATOM 3 C LIG 1 0.110 0.881 -0.819 0.00 0.00 +0.002 C BRANCH 2 4 ATOM 4 C LIG 1 1.971 2.383 -1.606 0.00 0.00 +0.388 C ATOM 5 O LIG 1 3.102 2.819 -1.239 0.00 0.00 -0.241 OA ATOM 6 O LIG 1 1.334 2.621 -2.670 0.00 0.00 -0.241 OA ENDBRANCH 2 4 ENDBRANCH 1 3 BRANCH 1 7 ATOM 7 S LIG 1 -2.135 0.717 0.688 0.00 0.00 -0.126 S BRANCH 7 8 ATOM 8 C LIG 1 -1.501 1.877 1.925 0.00 0.00 +0.059 C ATOM 9 C LIG 1 -2.637 2.670 2.544 0.00 0.00 +0.013 C ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 S LIG 1 -0.866 -1.666 -0.651 0.00 0.00 -0.126 S BRANCH 10 11 ATOM 11 C LIG 1 0.787 -2.391 -0.507 0.00 0.00 +0.059 C ATOM 12 C LIG 1 0.814 -3.780 -1.118 0.00 0.00 +0.013 C ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 4477 REMARK Name = DCSD005335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.014 -5.298 0.466 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -0.351 -5.362 1.414 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.341 -4.178 -0.279 0.00 0.00 +0.252 C ATOM 4 O LIG 1 -0.019 -3.922 -1.436 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 2.447 -8.495 -0.774 0.00 0.00 -0.000 A ATOM 6 C LIG 1 1.903 -8.498 0.511 0.00 0.00 -0.003 A ATOM 7 C LIG 1 1.095 -7.441 0.928 0.00 0.00 -0.006 A ATOM 8 C LIG 1 0.525 -7.471 2.309 0.00 0.00 +0.032 C ATOM 9 C LIG 1 0.831 -6.380 0.061 0.00 0.00 +0.069 A ATOM 10 C LIG 1 1.375 -6.378 -1.223 0.00 0.00 +0.016 A ATOM 11 C LIG 1 2.183 -7.435 -1.641 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 -1.240 -3.236 0.517 0.00 0.00 +0.136 C ATOM 13 C LIG 1 -2.697 -3.658 0.343 0.00 0.00 +0.018 C BRANCH 12 14 ATOM 14 C LIG 1 -1.042 -1.772 0.133 0.00 0.00 +0.159 C ATOM 15 O LIG 1 -1.949 -1.079 -0.328 0.00 0.00 -0.296 OA ATOM 16 C LIG 1 0.344 -1.208 0.320 0.00 0.00 +0.073 C ENDBRANCH 12 14 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 4478 REMARK Name = DCSD005336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.215 1.064 0.00 0.00 +0.106 C ATOM 2 C LIG 1 -0.101 -1.469 1.527 0.00 0.00 +0.058 C ATOM 3 S LIG 1 -0.139 -2.840 0.459 0.00 0.00 -0.106 S ATOM 4 C LIG 1 0.120 -4.076 1.769 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -0.571 -3.575 3.027 0.00 0.00 +0.075 C ATOM 6 S LIG 1 -0.152 -1.815 3.231 0.00 0.00 -0.106 S ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 1.270 1.210 2.476 0.00 0.00 -0.175 N ATOM 8 H LIG 1 2.039 0.698 2.050 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.020 0.882 2.082 0.00 0.00 +0.273 C ATOM 10 O LIG 1 -1.071 1.393 2.455 0.00 0.00 -0.268 OA BRANCH 7 14 ATOM 11 C LIG 1 2.425 4.135 5.268 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.073 3.930 4.992 0.00 0.00 +0.001 A ATOM 13 C LIG 1 0.690 2.960 4.066 0.00 0.00 +0.017 A ATOM 14 C LIG 1 1.658 2.194 3.416 0.00 0.00 +0.074 A ATOM 15 C LIG 1 3.010 2.399 3.693 0.00 0.00 +0.017 A ATOM 16 C LIG 1 3.393 3.369 4.619 0.00 0.00 +0.001 A ENDBRANCH 7 14 ENDBRANCH 1 9 BRANCH 1 17 ATOM 17 C LIG 1 0.006 -0.029 -0.418 0.00 0.00 +0.201 C ATOM 18 O LIG 1 0.911 -0.486 -1.108 0.00 0.00 -0.286 OA BRANCH 17 19 ATOM 19 C LIG 1 -1.112 0.771 -0.991 0.00 0.00 +0.042 C ATOM 20 C LIG 1 -1.166 0.994 -2.312 0.00 0.00 +0.003 C BRANCH 20 21 ATOM 21 C LIG 1 -2.230 1.765 -2.978 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.012 2.302 -4.247 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -3.019 3.032 -4.878 0.00 0.00 +0.037 A ATOM 24 C LIG 1 -4.244 3.227 -4.239 0.00 0.00 +0.139 A ATOM 25 C LIG 1 -4.462 2.691 -2.970 0.00 0.00 +0.037 A ATOM 26 C LIG 1 -3.454 1.960 -2.339 0.00 0.00 +0.003 A BRANCH 24 27 ATOM 27 O LIG 1 -5.226 3.940 -4.854 0.00 0.00 -0.471 OA ATOM 28 C LIG 1 -6.454 4.100 -4.144 0.00 0.00 +0.253 C ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 6 ENDMDL MODEL 4479 REMARK Name = DCSD005337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.722 -0.973 6.366 0.00 0.00 +0.196 C ATOM 2 O LIG 1 1.770 -1.150 6.975 0.00 0.00 -0.287 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.755 -1.108 4.129 0.00 0.00 +0.003 C ATOM 4 C LIG 1 0.642 -0.940 4.879 0.00 0.00 +0.042 C BRANCH 3 8 ATOM 5 C LIG 1 1.884 -1.045 -0.113 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.049 -0.832 0.624 0.00 0.00 +0.000 A ATOM 7 C LIG 1 3.006 -0.852 2.018 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.799 -1.086 2.676 0.00 0.00 +0.000 A ATOM 9 C LIG 1 0.633 -1.299 1.939 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.676 -1.278 0.545 0.00 0.00 +0.000 A ENDBRANCH 3 8 ENDBRANCH 1 4 BRANCH 1 11 ATOM 11 C LIG 1 -0.589 -0.773 7.043 0.00 0.00 +0.042 C ATOM 12 C LIG 1 -0.654 -0.780 8.383 0.00 0.00 +0.003 C BRANCH 12 13 ATOM 13 C LIG 1 -1.890 -0.584 9.161 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.817 -0.195 10.499 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.986 -0.009 11.236 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -4.229 -0.211 10.636 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.302 -0.600 9.298 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -3.132 -0.786 8.561 0.00 0.00 +0.000 A ENDBRANCH 12 13 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 4480 REMARK Name = DCSD005338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.134 1.871 -2.050 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.082 1.486 -0.755 0.00 0.00 +0.042 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -0.165 4.291 -1.672 0.00 0.00 -0.000 A ATOM 4 C LIG 1 0.217 3.246 -2.514 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.677 3.521 -3.802 0.00 0.00 -0.000 A ATOM 6 C LIG 1 0.756 4.840 -4.248 0.00 0.00 -0.004 A ATOM 7 C LIG 1 0.375 5.885 -3.405 0.00 0.00 -0.022 A ATOM 8 C LIG 1 0.457 7.296 -3.882 0.00 0.00 +0.031 C ATOM 9 C LIG 1 -0.085 5.610 -2.118 0.00 0.00 -0.004 A ENDBRANCH 1 4 BRANCH 2 10 ATOM 10 C LIG 1 0.009 0.042 -0.399 0.00 0.00 +0.197 C ATOM 11 O LIG 1 -0.008 -0.854 -1.234 0.00 0.00 -0.286 OA BRANCH 10 12 ATOM 12 C LIG 1 -0.042 -0.215 1.064 0.00 0.00 +0.054 C ATOM 13 C LIG 1 0.912 -0.944 1.655 0.00 0.00 +0.054 C ATOM 14 S LIG 1 2.240 -1.617 0.756 0.00 0.00 -0.106 S ATOM 15 C LIG 1 3.198 -2.108 2.224 0.00 0.00 +0.075 C ATOM 16 C LIG 1 2.214 -2.518 3.308 0.00 0.00 +0.075 C ATOM 17 S LIG 1 0.891 -1.269 3.363 0.00 0.00 -0.106 S ENDBRANCH 10 12 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 4481 REMARK Name = DCSD005339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.907 0.974 1.173 0.00 0.00 +0.089 C ATOM 2 C LIG 1 1.062 0.269 0.407 0.00 0.00 +0.057 C ATOM 3 S LIG 1 0.737 0.786 -1.221 0.00 0.00 -0.107 S ATOM 4 C LIG 1 -1.077 0.744 -1.224 0.00 0.00 +0.064 C ATOM 5 C LIG 1 -1.647 -0.607 -0.803 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.371 -0.948 0.659 0.00 0.00 +0.064 C ATOM 7 S LIG 1 0.389 -1.218 1.008 0.00 0.00 -0.107 S ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.449 2.241 0.599 0.00 0.00 +0.200 C ATOM 9 O LIG 1 3.498 2.272 -0.035 0.00 0.00 -0.286 OA BRANCH 8 11 ATOM 10 C LIG 1 2.041 4.650 0.402 0.00 0.00 +0.003 C ATOM 11 C LIG 1 1.640 3.461 0.875 0.00 0.00 +0.042 C BRANCH 10 13 ATOM 12 C LIG 1 -0.043 5.881 0.957 0.00 0.00 +0.003 A ATOM 13 C LIG 1 1.308 5.910 0.613 0.00 0.00 +0.000 A ATOM 14 C LIG 1 1.966 7.131 0.468 0.00 0.00 +0.003 A ATOM 15 C LIG 1 1.272 8.325 0.667 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -0.080 8.297 1.012 0.00 0.00 +0.139 A ATOM 17 C LIG 1 -0.737 7.075 1.157 0.00 0.00 +0.037 A BRANCH 16 18 ATOM 18 O LIG 1 -0.757 9.461 1.206 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 -2.136 9.360 1.557 0.00 0.00 +0.253 C ENDBRANCH 16 18 ENDBRANCH 10 13 ENDBRANCH 8 11 ENDBRANCH 1 8 BRANCH 1 20 ATOM 20 C LIG 1 2.223 0.420 2.523 0.00 0.00 +0.200 C ATOM 21 O LIG 1 1.357 0.251 3.375 0.00 0.00 -0.286 OA BRANCH 20 22 ATOM 22 C LIG 1 3.662 0.121 2.767 0.00 0.00 +0.042 C ATOM 23 C LIG 1 4.047 -0.379 3.950 0.00 0.00 +0.003 C BRANCH 23 24 ATOM 24 C LIG 1 5.436 -0.733 4.291 0.00 0.00 +0.000 A ATOM 25 C LIG 1 5.693 -1.611 5.345 0.00 0.00 +0.003 A ATOM 26 C LIG 1 7.008 -1.946 5.668 0.00 0.00 +0.037 A ATOM 27 C LIG 1 8.065 -1.403 4.938 0.00 0.00 +0.139 A ATOM 28 C LIG 1 7.808 -0.525 3.885 0.00 0.00 +0.037 A ATOM 29 C LIG 1 6.493 -0.191 3.562 0.00 0.00 +0.003 A BRANCH 27 30 ATOM 30 O LIG 1 9.348 -1.730 5.254 0.00 0.00 -0.471 OA ATOM 31 C LIG 1 10.381 -1.139 4.467 0.00 0.00 +0.253 C ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 8 ENDMDL MODEL 4482 REMARK Name = DCSD005340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.378 -0.283 -0.054 0.00 0.00 -0.269 NA ATOM 2 C LIG 1 -1.266 -0.236 0.903 0.00 0.00 +0.075 C ATOM 3 C LIG 1 -0.002 -0.950 0.359 0.00 0.00 +0.048 C ATOM 4 C LIG 1 0.410 -0.421 -1.036 0.00 0.00 +0.136 C ATOM 5 C LIG 1 -0.825 -0.344 -1.955 0.00 0.00 +0.044 C ATOM 6 C LIG 1 1.133 0.901 -0.950 0.00 0.00 -0.002 C ATOM 7 C LIG 1 1.722 1.375 0.154 0.00 0.00 +0.035 C ATOM 8 C LIG 1 1.745 0.569 1.397 0.00 0.00 +0.173 C ATOM 9 O LIG 1 2.300 1.014 2.401 0.00 0.00 -0.291 OA ATOM 10 C LIG 1 1.140 -0.820 1.377 0.00 0.00 +0.072 C ATOM 11 C LIG 1 -2.007 0.377 -1.310 0.00 0.00 +0.074 C ENDROOT BRANCH 4 12 ATOM 12 S LIG 1 1.600 -1.523 -1.806 0.00 0.00 +0.009 S ATOM 13 O LIG 1 2.802 -1.457 -1.009 0.00 0.00 -0.168 OA ATOM 14 O LIG 1 0.932 -2.777 -2.062 0.00 0.00 -0.168 OA BRANCH 12 15 ATOM 15 C LIG 1 1.909 -0.752 -3.359 0.00 0.00 +0.106 A ATOM 16 C LIG 1 1.129 -1.080 -4.468 0.00 0.00 +0.018 A ATOM 17 C LIG 1 1.375 -0.472 -5.699 0.00 0.00 +0.001 A ATOM 18 C LIG 1 2.402 0.465 -5.821 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.182 0.793 -4.712 0.00 0.00 +0.001 A ATOM 20 C LIG 1 2.935 0.184 -3.481 0.00 0.00 +0.018 A ENDBRANCH 12 15 ENDBRANCH 4 12 BRANCH 1 21 ATOM 21 C LIG 1 -3.571 0.340 0.518 0.00 0.00 +0.099 C BRANCH 21 25 ATOM 22 C LIG 1 -5.537 -2.237 3.330 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.548 -1.354 3.765 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -3.909 -0.517 2.851 0.00 0.00 -0.003 A ATOM 25 C LIG 1 -4.260 -0.561 1.502 0.00 0.00 -0.006 A ATOM 26 C LIG 1 -5.249 -1.444 1.067 0.00 0.00 -0.003 A ATOM 27 C LIG 1 -5.887 -2.281 1.981 0.00 0.00 -0.000 A ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 4 ENDMDL MODEL 4483 REMARK Name = DCSD005341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.881 -2.319 -1.205 0.00 0.00 +0.111 A ATOM 2 S LIG 1 -3.283 -0.985 -0.308 0.00 0.00 -0.052 S ATOM 3 C LIG 1 -1.714 -1.616 -0.593 0.00 0.00 +0.139 A ATOM 4 N LIG 1 -1.685 -2.726 -1.299 0.00 0.00 -0.143 NA ATOM 5 N LIG 1 -2.957 -3.138 -1.659 0.00 0.00 -0.145 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -0.500 -0.899 -0.043 0.00 0.00 +0.180 C ATOM 7 O LIG 1 0.600 -1.091 -0.944 0.00 0.00 -0.347 OA ATOM 8 C LIG 1 1.769 -0.412 -0.484 0.00 0.00 +0.161 C ATOM 9 C LIG 1 2.171 -0.921 0.895 0.00 0.00 +0.121 C ATOM 10 N LIG 1 1.076 -0.745 1.853 0.00 0.00 -0.212 NA ATOM 11 H LIG 1 1.341 -1.147 2.751 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 -0.129 -1.417 1.354 0.00 0.00 +0.125 C ENDBRANCH 3 6 BRANCH 1 13 ATOM 13 C LIG 1 -5.371 -2.478 -1.419 0.00 0.00 +0.048 C ATOM 14 C LIG 1 -5.761 -2.400 -2.907 0.00 0.00 +0.006 C ATOM 15 C LIG 1 -7.269 -2.538 -3.101 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -7.807 -3.811 -2.454 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -7.429 -3.895 -0.978 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -5.921 -3.764 -0.773 0.00 0.00 +0.006 C ENDBRANCH 1 13 TORSDOF 2 ENDMDL MODEL 4484 REMARK Name = DCSD005342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.551 2.566 -0.321 0.00 0.00 +0.035 A ATOM 2 S LIG 1 -0.177 2.199 1.206 0.00 0.00 -0.085 S ATOM 3 C LIG 1 -0.256 0.538 0.783 0.00 0.00 +0.043 A ATOM 4 C LIG 1 0.289 0.277 -0.559 0.00 0.00 +0.089 A ATOM 5 N LIG 1 0.361 -0.867 -1.146 0.00 0.00 -0.208 NA ATOM 6 C LIG 1 -0.102 -1.993 -0.504 0.00 0.00 +0.279 C ATOM 7 O LIG 1 -0.058 -3.107 -1.030 0.00 0.00 -0.265 OA ATOM 8 C LIG 1 -0.687 -1.874 0.900 0.00 0.00 +0.059 C ATOM 9 C LIG 1 -0.728 -0.491 1.493 0.00 0.00 -0.010 C ATOM 10 C LIG 1 0.756 1.546 -1.162 0.00 0.00 +0.035 A ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -1.307 -0.395 2.857 0.00 0.00 +0.023 C ATOM 12 C LIG 1 -0.728 -1.242 3.952 0.00 0.00 +0.005 C ATOM 13 C LIG 1 -0.492 0.240 3.945 0.00 0.00 +0.005 C ENDBRANCH 9 11 BRANCH 10 14 ATOM 14 C LIG 1 1.359 1.601 -2.518 0.00 0.00 +0.203 C BRANCH 14 15 ATOM 15 O LIG 1 2.522 0.787 -2.573 0.00 0.00 -0.219 OA BRANCH 15 16 ATOM 16 S LIG 1 3.351 0.698 -3.978 0.00 0.00 +0.096 S ATOM 17 O LIG 1 2.551 0.001 -4.965 0.00 0.00 -0.146 OA ATOM 18 O LIG 1 3.969 1.978 -4.255 0.00 0.00 -0.146 OA ATOM 19 C LIG 1 4.612 -0.412 -3.404 0.00 0.00 +0.210 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 TORSDOF 4 ENDMDL MODEL 4485 REMARK Name = DCSD005343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.156 -1.395 -0.608 0.00 0.00 +0.043 A ATOM 2 S LIG 1 1.464 -1.810 0.926 0.00 0.00 -0.085 S ATOM 3 C LIG 1 0.227 -0.640 0.700 0.00 0.00 +0.044 A ATOM 4 C LIG 1 0.359 0.075 -0.579 0.00 0.00 +0.097 A ATOM 5 N LIG 1 -0.414 1.004 -1.024 0.00 0.00 -0.207 NA ATOM 6 C LIG 1 -1.491 1.410 -0.269 0.00 0.00 +0.279 C ATOM 7 O LIG 1 -2.258 2.294 -0.653 0.00 0.00 -0.265 OA ATOM 8 C LIG 1 -1.754 0.755 1.084 0.00 0.00 +0.059 C ATOM 9 C LIG 1 -0.788 -0.319 1.508 0.00 0.00 -0.010 C ATOM 10 C LIG 1 1.540 -0.436 -1.305 0.00 0.00 +0.100 A ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -1.061 -0.944 2.827 0.00 0.00 +0.023 C ATOM 12 C LIG 1 0.022 -0.945 3.865 0.00 0.00 +0.005 C ATOM 13 C LIG 1 -1.177 -0.060 4.035 0.00 0.00 +0.005 C ENDBRANCH 9 11 BRANCH 10 14 ATOM 14 C LIG 1 2.020 0.005 -2.607 0.00 0.00 +0.343 C ATOM 15 O LIG 1 3.010 -0.456 -3.164 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 1.200 0.985 -3.074 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 1.544 1.524 -4.355 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 10 14 TORSDOF 3 ENDMDL MODEL 4486 REMARK Name = DCSD005344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.551 2.566 -0.321 0.00 0.00 +0.034 A ATOM 2 S LIG 1 -0.177 2.199 1.206 0.00 0.00 -0.086 S ATOM 3 C LIG 1 -0.256 0.538 0.783 0.00 0.00 +0.043 A ATOM 4 C LIG 1 0.289 0.277 -0.559 0.00 0.00 +0.088 A ATOM 5 N LIG 1 0.361 -0.867 -1.146 0.00 0.00 -0.208 NA ATOM 6 C LIG 1 -0.102 -1.993 -0.504 0.00 0.00 +0.279 C ATOM 7 O LIG 1 -0.058 -3.107 -1.030 0.00 0.00 -0.265 OA ATOM 8 C LIG 1 -0.687 -1.874 0.900 0.00 0.00 +0.059 C ATOM 9 C LIG 1 -0.728 -0.491 1.493 0.00 0.00 -0.010 C ATOM 10 C LIG 1 0.756 1.546 -1.162 0.00 0.00 +0.020 A ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -1.307 -0.395 2.857 0.00 0.00 +0.023 C ATOM 12 C LIG 1 -2.452 0.547 3.092 0.00 0.00 +0.005 C ATOM 13 C LIG 1 -2.686 -0.935 3.096 0.00 0.00 +0.005 C ENDBRANCH 9 11 BRANCH 10 14 ATOM 14 C LIG 1 1.359 1.601 -2.518 0.00 0.00 +0.117 C BRANCH 14 15 ATOM 15 N LIG 1 0.300 1.458 -3.480 0.00 0.00 -0.212 NA ATOM 16 H LIG 1 -0.382 2.217 -3.370 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 0.809 1.491 -4.851 0.00 0.00 +0.108 C ENDBRANCH 14 15 ENDBRANCH 10 14 TORSDOF 3 ENDMDL MODEL 4487 REMARK Name = DCSD005345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.151 2.376 3.244 0.00 0.00 +0.405 C ATOM 2 O LIG 1 5.774 3.353 2.833 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 3.797 2.141 2.988 0.00 0.00 -0.246 N ATOM 4 C LIG 1 3.006 3.111 2.231 0.00 0.00 +0.098 C ATOM 5 C LIG 1 2.291 2.437 1.063 0.00 0.00 +0.039 C ATOM 6 C LIG 1 1.467 1.236 1.540 0.00 0.00 +0.084 C ATOM 7 C LIG 1 2.341 0.262 2.336 0.00 0.00 +0.039 C ATOM 8 C LIG 1 3.058 0.973 3.481 0.00 0.00 +0.098 C ENDROOT BRANCH 6 9 ATOM 9 N LIG 1 0.876 0.534 0.372 0.00 0.00 -0.145 NA ATOM 10 S LIG 1 -0.644 -0.244 0.660 0.00 0.00 +0.116 S ATOM 11 O LIG 1 -0.422 -1.413 1.492 0.00 0.00 -0.140 OA ATOM 12 O LIG 1 -1.622 0.754 1.048 0.00 0.00 -0.140 OA ATOM 13 N LIG 1 -0.996 -0.760 -0.944 0.00 0.00 -0.067 NA ATOM 14 H LIG 1 -1.365 -0.025 -1.567 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 0.067 -1.565 -1.598 0.00 0.00 +0.118 C ATOM 16 C LIG 1 1.341 -0.732 -1.711 0.00 0.00 +0.040 C ATOM 17 C LIG 1 1.888 -0.301 -0.349 0.00 0.00 +0.098 C ENDBRANCH 6 9 BRANCH 1 18 ATOM 18 O LIG 1 5.722 1.395 4.010 0.00 0.00 -0.429 OA BRANCH 18 19 ATOM 19 C LIG 1 7.111 1.562 4.317 0.00 0.00 +0.237 C BRANCH 19 23 ATOM 20 C LIG 1 8.422 -1.746 6.714 0.00 0.00 +0.000 A ATOM 21 C LIG 1 8.504 -1.817 5.324 0.00 0.00 -0.000 A ATOM 22 C LIG 1 8.078 -0.741 4.544 0.00 0.00 -0.001 A ATOM 23 C LIG 1 7.570 0.405 5.156 0.00 0.00 +0.021 A ATOM 24 C LIG 1 7.489 0.476 6.546 0.00 0.00 -0.001 A ATOM 25 C LIG 1 7.915 -0.600 7.326 0.00 0.00 -0.000 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 4 ENDMDL MODEL 4488 REMARK Name = DCSD005346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.341 -1.236 0.697 0.00 0.00 -0.265 NA ATOM 2 C LIG 1 1.412 -0.386 0.161 0.00 0.00 +0.079 C ATOM 3 C LIG 1 0.920 0.376 -1.080 0.00 0.00 +0.062 C ATOM 4 C LIG 1 -0.441 0.965 -0.881 0.00 0.00 +0.086 C ATOM 5 C LIG 1 -1.232 0.618 0.143 0.00 0.00 +0.006 C ATOM 6 C LIG 1 -0.806 -0.424 1.141 0.00 0.00 +0.100 C ENDROOT BRANCH 4 7 ATOM 7 S LIG 1 -1.028 2.161 -1.968 0.00 0.00 +0.024 S ATOM 8 O LIG 1 -0.357 2.038 -3.252 0.00 0.00 -0.165 OA ATOM 9 O LIG 1 -2.480 2.192 -1.914 0.00 0.00 -0.165 OA BRANCH 7 10 ATOM 10 C LIG 1 -0.437 3.658 -1.229 0.00 0.00 +0.110 A ATOM 11 C LIG 1 -1.225 4.333 -0.296 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -0.761 5.513 0.285 0.00 0.00 +0.031 A ATOM 13 C LIG 1 0.491 6.019 -0.066 0.00 0.00 +0.140 A ATOM 14 F LIG 1 0.936 7.151 0.493 0.00 0.00 -0.204 F ATOM 15 C LIG 1 1.278 5.344 -0.999 0.00 0.00 +0.031 A ATOM 16 C LIG 1 0.815 4.164 -1.580 0.00 0.00 +0.021 A ENDBRANCH 7 10 ENDBRANCH 4 7 BRANCH 1 17 ATOM 17 C LIG 1 0.833 -2.075 1.788 0.00 0.00 +0.099 C BRANCH 17 21 ATOM 18 C LIG 1 -1.560 -5.598 2.312 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -0.463 -5.621 1.450 0.00 0.00 -0.000 A ATOM 20 C LIG 1 0.315 -4.476 1.280 0.00 0.00 -0.003 A ATOM 21 C LIG 1 -0.004 -3.307 1.972 0.00 0.00 -0.006 A ATOM 22 C LIG 1 -1.101 -3.284 2.833 0.00 0.00 -0.003 A ATOM 23 C LIG 1 -1.879 -4.429 3.003 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 1 17 TORSDOF 4 ENDMDL MODEL 4489 REMARK Name = DCSD005347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.232 2.881 -2.609 0.00 0.00 -0.086 N ATOM 2 H LIG 1 -0.671 2.012 -2.893 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.659 2.903 -1.555 0.00 0.00 +0.290 C ATOM 4 O LIG 1 1.246 3.896 -1.130 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.883 1.548 -0.971 0.00 0.00 +0.214 C ATOM 6 O LIG 1 1.893 1.742 0.019 0.00 0.00 -0.344 OA ATOM 7 C LIG 1 2.237 0.505 0.650 0.00 0.00 +0.164 C ATOM 8 C LIG 1 1.023 -0.080 1.360 0.00 0.00 +0.129 C ATOM 9 N LIG 1 -0.098 -0.203 0.430 0.00 0.00 -0.240 N ATOM 10 C LIG 1 -0.873 -1.363 0.396 0.00 0.00 +0.405 C ATOM 11 O LIG 1 -0.686 -2.342 1.117 0.00 0.00 -0.226 OA ATOM 12 C LIG 1 -0.394 1.010 -0.338 0.00 0.00 +0.136 C BRANCH 10 13 ATOM 13 O LIG 1 -1.876 -1.299 -0.534 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 -2.720 -2.452 -0.633 0.00 0.00 +0.138 C ATOM 15 C LIG 1 -1.859 -3.654 -1.020 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -3.763 -2.168 -1.711 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -3.394 -2.678 0.720 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 3 5 BRANCH 1 20 ATOM 18 C LIG 1 -1.561 4.833 -2.824 0.00 0.00 +0.260 C ATOM 19 O LIG 1 -2.292 4.582 -1.869 0.00 0.00 -0.272 OA ATOM 20 N LIG 1 -0.513 4.051 -3.267 0.00 0.00 -0.088 N ATOM 21 H LIG 1 0.041 4.338 -4.068 0.00 0.00 +0.000 HD BRANCH 18 22 ATOM 22 C LIG 1 -1.715 6.090 -3.630 0.00 0.00 +0.080 C ATOM 23 C LIG 1 -0.792 7.182 -3.084 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -1.310 7.812 -1.793 0.00 0.00 +0.001 C ATOM 25 C LIG 1 -2.746 8.303 -1.942 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -3.672 7.183 -2.401 0.00 0.00 +0.001 C ATOM 27 C LIG 1 -3.179 6.528 -3.691 0.00 0.00 +0.009 C ENDBRANCH 18 22 ENDBRANCH 1 20 TORSDOF 5 ENDMDL MODEL 4490 REMARK Name = DCSD005348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.827 -0.062 1.014 0.00 0.00 +0.132 C ATOM 2 C LIG 1 -0.694 -0.180 1.210 0.00 0.00 +0.050 C ATOM 3 C LIG 1 -1.488 0.384 0.027 0.00 0.00 +0.075 C ATOM 4 N LIG 1 -1.079 -0.247 -1.234 0.00 0.00 -0.269 NA ATOM 5 C LIG 1 0.349 -0.032 -1.496 0.00 0.00 +0.075 C ATOM 6 C LIG 1 1.212 -0.612 -0.369 0.00 0.00 +0.050 C ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.621 2.480 1.277 0.00 0.00 -0.013 C ATOM 8 C LIG 1 1.265 1.340 1.159 0.00 0.00 -0.059 C ENDBRANCH 1 8 BRANCH 1 9 ATOM 9 N LIG 1 1.494 -0.850 2.035 0.00 0.00 -0.229 N ATOM 10 H LIG 1 1.031 -0.950 2.926 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 2.717 -1.461 1.844 0.00 0.00 +0.066 A ATOM 12 C LIG 1 3.839 -0.693 1.531 0.00 0.00 +0.016 A ATOM 13 C LIG 1 5.075 -1.310 1.339 0.00 0.00 +0.001 A ATOM 14 C LIG 1 5.189 -2.695 1.459 0.00 0.00 +0.000 A ATOM 15 C LIG 1 4.068 -3.463 1.772 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.832 -2.846 1.965 0.00 0.00 +0.016 A ENDBRANCH 9 11 ENDBRANCH 1 9 BRANCH 4 17 ATOM 17 C LIG 1 -1.885 0.259 -2.345 0.00 0.00 +0.099 C BRANCH 17 18 ATOM 18 C LIG 1 -1.921 -0.703 -3.498 0.00 0.00 -0.006 A ATOM 19 C LIG 1 -2.918 -1.676 -3.562 0.00 0.00 -0.003 A ATOM 20 C LIG 1 -2.951 -2.570 -4.632 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -1.988 -2.491 -5.638 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.992 -1.517 -5.574 0.00 0.00 -0.000 A ATOM 23 C LIG 1 -0.958 -0.623 -4.504 0.00 0.00 -0.003 A ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 5 ENDMDL MODEL 4491 REMARK Name = DCSD005349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.421 0.533 -1.505 0.00 0.00 -0.145 NA ATOM 2 S LIG 1 2.620 -0.333 -2.401 0.00 0.00 +0.102 S ATOM 3 O LIG 1 3.945 0.169 -2.095 0.00 0.00 -0.141 OA ATOM 4 O LIG 1 2.158 -0.472 -3.767 0.00 0.00 -0.141 OA ATOM 5 N LIG 1 2.378 -1.804 -1.525 0.00 0.00 -0.144 NA ATOM 6 C LIG 1 1.132 -1.717 -0.715 0.00 0.00 +0.116 C ATOM 7 C LIG 1 1.023 -0.245 -0.299 0.00 0.00 +0.116 C ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 0.490 2.558 -0.427 0.00 0.00 +0.037 C ATOM 9 C LIG 1 1.624 1.974 -1.273 0.00 0.00 +0.084 C ATOM 10 C LIG 1 1.756 2.737 -2.594 0.00 0.00 +0.037 C ATOM 11 C LIG 1 0.413 2.902 -3.309 0.00 0.00 +0.090 C ATOM 12 N LIG 1 -0.589 3.514 -2.436 0.00 0.00 -0.218 NA ATOM 13 H LIG 1 -1.469 3.599 -2.943 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -0.803 2.718 -1.228 0.00 0.00 +0.090 C ENDBRANCH 1 9 BRANCH 5 15 ATOM 15 C LIG 1 2.567 -3.082 -2.235 0.00 0.00 +0.097 C BRANCH 15 16 ATOM 16 C LIG 1 3.023 -4.200 -1.306 0.00 0.00 +0.019 C ATOM 17 C LIG 1 4.338 -3.884 -0.606 0.00 0.00 +0.002 C ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 3 ENDMDL MODEL 4492 REMARK Name = DCSD005350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.188 1.673 0.074 0.00 0.00 +0.050 C ATOM 2 C LIG 1 1.829 0.595 -0.719 0.00 0.00 +0.268 C ATOM 3 N LIG 1 1.324 -0.572 -0.971 0.00 0.00 -0.031 NA ATOM 4 C LIG 1 0.074 -0.758 -0.445 0.00 0.00 +0.360 C ATOM 5 N LIG 1 -0.879 -1.382 -1.070 0.00 0.00 -0.034 NA ATOM 6 C LIG 1 -1.976 -1.177 -0.276 0.00 0.00 +0.239 C ATOM 7 C LIG 1 -1.722 -0.451 0.815 0.00 0.00 +0.075 C ATOM 8 BR LIG 1 -2.888 0.028 2.149 0.00 0.00 -0.049 Br ATOM 9 C LIG 1 -0.267 -0.143 0.899 0.00 0.00 +0.166 C ATOM 10 C LIG 1 0.156 1.289 0.840 0.00 0.00 -0.005 C ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 3.162 0.899 -1.297 0.00 0.00 +0.385 C ATOM 12 O LIG 1 3.305 1.387 -2.395 0.00 0.00 -0.241 OA BRANCH 11 13 ATOM 13 O LIG 1 4.098 0.536 -0.394 0.00 0.00 -0.443 OA BRANCH 13 14 ATOM 14 C LIG 1 5.448 0.770 -0.809 0.00 0.00 +0.209 C ATOM 15 C LIG 1 6.387 0.321 0.290 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 4493 REMARK Name = DCSD005351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.193 1.495 -0.693 0.00 0.00 +0.183 C ATOM 2 O LIG 1 1.032 1.128 -2.072 0.00 0.00 -0.346 OA ATOM 3 C LIG 1 -0.248 0.536 -2.310 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.398 -0.740 -1.495 0.00 0.00 +0.129 C ATOM 5 N LIG 1 -0.153 -0.468 -0.081 0.00 0.00 -0.240 N ATOM 6 C LIG 1 -1.009 -0.969 0.901 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -2.004 -1.654 0.669 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 1.094 0.250 0.197 0.00 0.00 +0.133 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 2.522 2.195 -0.521 0.00 0.00 +0.141 A ATOM 10 S LIG 1 2.693 3.432 0.654 0.00 0.00 -0.029 S ATOM 11 C LIG 1 4.323 3.568 0.140 0.00 0.00 +0.222 A ATOM 12 N LIG 1 4.667 2.744 -0.827 0.00 0.00 -0.122 NA ATOM 13 N LIG 1 3.611 1.939 -1.215 0.00 0.00 -0.141 NA BRANCH 11 14 ATOM 14 N LIG 1 5.149 4.475 0.722 0.00 0.00 -0.098 N ATOM 15 H LIG 1 4.840 5.062 1.506 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 6.141 4.546 0.467 0.00 0.00 +0.000 HD ENDBRANCH 11 14 ENDBRANCH 1 9 BRANCH 6 17 ATOM 17 O LIG 1 -0.623 -0.614 2.167 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 -1.450 -1.090 3.235 0.00 0.00 +0.138 C ATOM 19 C LIG 1 -2.858 -0.526 3.049 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -0.841 -0.592 4.544 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -1.465 -2.617 3.195 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 6 17 TORSDOF 4 ENDMDL MODEL 4494 REMARK Name = DCSD005352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.333 -4.297 0.289 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -3.134 -4.667 -0.568 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -1.463 -3.214 0.138 0.00 0.00 -0.246 N ATOM 4 C LIG 1 -0.531 -2.756 1.171 0.00 0.00 +0.097 C ATOM 5 C LIG 1 0.899 -2.718 0.631 0.00 0.00 +0.031 C ATOM 6 C LIG 1 1.021 -1.973 -0.698 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -0.054 -2.384 -1.703 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -1.456 -2.432 -1.096 0.00 0.00 +0.097 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 0.937 -0.476 -0.449 0.00 0.00 +0.258 C ATOM 10 O LIG 1 0.079 0.220 -0.986 0.00 0.00 -0.272 OA ATOM 11 N LIG 1 1.933 -0.029 0.399 0.00 0.00 -0.092 N ATOM 12 H LIG 1 2.601 -0.682 0.798 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 N LIG 1 2.005 1.316 0.697 0.00 0.00 +0.007 NA ATOM 14 H LIG 1 1.049 1.669 0.707 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 2.342 1.389 1.655 0.00 0.00 +0.000 HD ENDBRANCH 11 13 ENDBRANCH 6 9 BRANCH 1 16 ATOM 16 O LIG 1 -2.203 -4.914 1.505 0.00 0.00 -0.429 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.061 -6.037 1.738 0.00 0.00 +0.237 C BRANCH 17 21 ATOM 18 C LIG 1 -2.276 -7.607 5.653 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.242 -6.616 5.480 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -3.497 -6.105 4.207 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -2.786 -6.587 3.107 0.00 0.00 +0.021 A ATOM 22 C LIG 1 -1.821 -7.578 3.280 0.00 0.00 -0.001 A ATOM 23 C LIG 1 -1.566 -8.089 4.553 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 5 ENDMDL MODEL 4495 REMARK Name = DCSD005353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.619 -1.358 -0.419 0.00 0.00 -0.118 N ATOM 2 H LIG 1 -4.402 -0.735 -0.280 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -5.267 -3.109 -0.542 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -3.878 -2.680 -0.580 0.00 0.00 +0.098 A ATOM 5 C LIG 1 -2.917 -3.604 -0.771 0.00 0.00 +0.081 A ATOM 6 C LIG 1 -3.261 -5.047 -0.943 0.00 0.00 +0.281 A ATOM 7 O LIG 1 -2.376 -5.880 -1.116 0.00 0.00 -0.265 OA ATOM 8 N LIG 1 -4.611 -5.346 -0.890 0.00 0.00 -0.206 N ATOM 9 H LIG 1 -4.895 -6.314 -1.002 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -5.583 -4.400 -0.695 0.00 0.00 +0.104 A ENDBRANCH 1 4 BRANCH 1 11 ATOM 11 N LIG 1 -2.358 -0.870 -0.439 0.00 0.00 -0.168 NA ATOM 12 C LIG 1 -2.022 -0.275 0.658 0.00 0.00 +0.059 C ATOM 13 C LIG 1 -2.976 -0.105 1.811 0.00 0.00 +0.060 C ATOM 14 C LIG 1 -2.269 -0.488 3.110 0.00 0.00 +0.078 C ATOM 15 N LIG 1 -0.997 0.239 3.267 0.00 0.00 -0.271 NA ATOM 16 C LIG 1 -0.382 -0.085 4.555 0.00 0.00 +0.090 C ATOM 17 C LIG 1 -0.071 -0.077 2.165 0.00 0.00 +0.078 C ATOM 18 C LIG 1 -0.653 0.331 0.814 0.00 0.00 +0.060 C ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 4496 REMARK Name = DCSD005354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.552 0.762 -0.633 0.00 0.00 +0.166 C ATOM 2 N LIG 1 -0.443 1.466 -0.208 0.00 0.00 -0.222 NA ATOM 3 C LIG 1 0.248 0.564 0.386 0.00 0.00 +0.138 C ATOM 4 C LIG 1 -0.395 -0.756 0.476 0.00 0.00 +0.185 C ATOM 5 N LIG 1 0.542 -1.742 -0.047 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 1.801 -1.504 0.155 0.00 0.00 +0.200 C ATOM 7 N LIG 1 2.363 -0.392 0.759 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 1.627 0.660 0.868 0.00 0.00 +0.123 C ATOM 9 N LIG 1 -1.590 -0.515 -0.352 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 16 ATOM 10 C LIG 1 -3.426 3.489 -2.376 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -4.534 2.792 -2.859 0.00 0.00 +0.032 A ATOM 12 C LIG 1 -4.661 1.425 -2.609 0.00 0.00 +0.168 A ATOM 13 F LIG 1 -5.724 0.756 -3.074 0.00 0.00 -0.202 F ATOM 14 C LIG 1 -3.680 0.756 -1.877 0.00 0.00 +0.170 A ATOM 15 F LIG 1 -3.813 -0.557 -1.643 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -2.573 1.454 -1.394 0.00 0.00 +0.066 A ATOM 17 C LIG 1 -2.446 2.820 -1.644 0.00 0.00 +0.005 A ENDBRANCH 1 16 TORSDOF 1 ENDMDL MODEL 4497 REMARK Name = DCSD005355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.837 -1.722 1.385 0.00 0.00 +0.119 C ATOM 2 N LIG 1 1.854 -0.523 2.190 0.00 0.00 -0.203 N ATOM 3 H LIG 1 2.602 -0.288 2.836 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.733 0.275 1.982 0.00 0.00 +0.242 C ATOM 5 O LIG 1 0.505 1.371 2.470 0.00 0.00 -0.273 OA ATOM 6 C LIG 1 -0.151 -0.442 0.990 0.00 0.00 +0.089 C ATOM 7 C LIG 1 0.359 -1.880 1.044 0.00 0.00 +0.036 C ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 2.485 -4.527 3.857 0.00 0.00 +0.020 A ATOM 9 C LIG 1 3.594 -5.094 3.250 0.00 0.00 +0.099 A ATOM 10 N LIG 1 4.145 -4.636 2.104 0.00 0.00 -0.243 NA ATOM 11 C LIG 1 3.554 -3.559 1.541 0.00 0.00 +0.096 A ATOM 12 C LIG 1 2.443 -2.920 2.068 0.00 0.00 +0.017 A ATOM 13 C LIG 1 1.904 -3.420 3.248 0.00 0.00 +0.001 A ENDBRANCH 1 12 TORSDOF 1 ENDMDL MODEL 4498 REMARK Name = DCSD005356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.552 0.762 -0.633 0.00 0.00 +0.166 C ATOM 2 N LIG 1 -0.443 1.466 -0.208 0.00 0.00 -0.222 NA ATOM 3 C LIG 1 0.248 0.564 0.386 0.00 0.00 +0.138 C ATOM 4 C LIG 1 -0.395 -0.756 0.476 0.00 0.00 +0.185 C ATOM 5 N LIG 1 0.542 -1.742 -0.047 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 1.801 -1.504 0.155 0.00 0.00 +0.200 C ATOM 7 N LIG 1 2.363 -0.392 0.759 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 1.627 0.660 0.868 0.00 0.00 +0.123 C ATOM 9 N LIG 1 -1.590 -0.515 -0.352 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -3.425 3.490 -2.376 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.445 2.820 -1.643 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -2.573 1.454 -1.394 0.00 0.00 +0.063 A ATOM 13 C LIG 1 -3.680 0.757 -1.877 0.00 0.00 +0.143 A ATOM 14 F LIG 1 -3.814 -0.556 -1.644 0.00 0.00 -0.204 F ATOM 15 C LIG 1 -4.660 1.427 -2.610 0.00 0.00 +0.030 A ATOM 16 C LIG 1 -4.533 2.793 -2.859 0.00 0.00 +0.002 A ENDBRANCH 1 12 TORSDOF 1 ENDMDL MODEL 4499 REMARK Name = DCSD005357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.559 0.886 1.764 0.00 0.00 +0.050 C ATOM 2 C LIG 1 1.699 0.208 1.096 0.00 0.00 +0.268 C ATOM 3 N LIG 1 1.652 -0.448 -0.021 0.00 0.00 -0.031 NA ATOM 4 C LIG 1 0.402 -0.500 -0.577 0.00 0.00 +0.360 C ATOM 5 N LIG 1 -0.080 -1.557 -1.161 0.00 0.00 -0.034 NA ATOM 6 C LIG 1 -1.391 -1.231 -1.387 0.00 0.00 +0.239 C ATOM 7 C LIG 1 -1.719 -0.008 -0.967 0.00 0.00 +0.120 C ATOM 8 C LIG 1 -0.520 0.696 -0.445 0.00 0.00 +0.166 C ATOM 9 C LIG 1 -0.518 1.095 0.994 0.00 0.00 -0.005 C ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -3.092 0.589 -1.091 0.00 0.00 +0.388 C ATOM 11 O LIG 1 -3.131 1.851 -1.214 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 -4.053 -0.237 -1.058 0.00 0.00 -0.241 OA ENDBRANCH 7 10 BRANCH 2 13 ATOM 13 C LIG 1 3.009 0.270 1.794 0.00 0.00 +0.385 C ATOM 14 O LIG 1 3.364 -0.564 2.595 0.00 0.00 -0.241 OA BRANCH 13 15 ATOM 15 O LIG 1 3.656 1.374 1.364 0.00 0.00 -0.443 OA BRANCH 15 16 ATOM 16 C LIG 1 4.947 1.574 1.950 0.00 0.00 +0.209 C ATOM 17 C LIG 1 5.556 2.838 1.384 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 2 13 TORSDOF 4 ENDMDL MODEL 4500 REMARK Name = DCSD005358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.303 -1.645 3.053 0.00 0.00 -0.199 N ATOM 2 H LIG 1 1.678 -0.794 3.459 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.833 -1.603 1.754 0.00 0.00 +0.258 C ATOM 4 O LIG 1 0.352 -2.537 1.124 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.945 -0.261 1.111 0.00 0.00 +0.159 C ATOM 6 N LIG 1 1.107 -0.549 -0.343 0.00 0.00 -0.150 NA ATOM 7 S LIG 1 -0.179 0.125 -1.285 0.00 0.00 +0.044 S ATOM 8 O LIG 1 -0.672 -0.861 -2.223 0.00 0.00 -0.157 OA ATOM 9 O LIG 1 0.159 1.474 -1.692 0.00 0.00 -0.157 OA ATOM 10 C LIG 1 -1.265 0.226 0.119 0.00 0.00 +0.171 C ATOM 11 C LIG 1 2.483 -0.397 -0.858 0.00 0.00 +0.115 C ATOM 12 C LIG 1 -0.336 0.561 1.281 0.00 0.00 +0.054 C ENDBRANCH 3 5 BRANCH 1 13 ATOM 13 C LIG 1 1.287 -2.844 3.861 0.00 0.00 +0.142 C BRANCH 13 15 ATOM 14 C LIG 1 -0.927 -3.942 4.148 0.00 0.00 -0.001 A ATOM 15 C LIG 1 -0.006 -3.000 4.608 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -0.297 -2.234 5.737 0.00 0.00 +0.056 A ATOM 17 CL LIG 1 0.819 -1.061 6.336 0.00 0.00 -0.083 Cl ATOM 18 C LIG 1 -1.508 -2.410 6.406 0.00 0.00 +0.022 A ATOM 19 C LIG 1 -2.429 -3.351 5.946 0.00 0.00 +0.059 A ATOM 20 CL LIG 1 -3.924 -3.567 6.771 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -2.138 -4.117 4.817 0.00 0.00 +0.011 A ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 4501 REMARK Name = DCSD005359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.649 -1.768 2.857 0.00 0.00 -0.199 N ATOM 2 H LIG 1 2.244 -0.995 3.138 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.833 -1.603 1.754 0.00 0.00 +0.258 C ATOM 4 O LIG 1 0.060 -2.433 1.289 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.945 -0.261 1.111 0.00 0.00 +0.159 C ATOM 6 N LIG 1 0.635 -0.502 -0.328 0.00 0.00 -0.152 NA ATOM 7 S LIG 1 -0.759 0.384 -0.848 0.00 0.00 +0.044 S ATOM 8 O LIG 1 -1.639 -0.481 -1.603 0.00 0.00 -0.157 OA ATOM 9 O LIG 1 -0.362 1.692 -1.331 0.00 0.00 -0.157 OA ATOM 10 C LIG 1 -1.363 0.568 0.814 0.00 0.00 +0.171 C ATOM 11 C LIG 1 -0.099 0.720 1.653 0.00 0.00 +0.054 C BRANCH 6 12 ATOM 12 C LIG 1 1.809 -0.516 -1.223 0.00 0.00 +0.096 C ATOM 13 C LIG 1 2.601 -1.767 -1.053 0.00 0.00 +0.021 C ENDBRANCH 6 12 ENDBRANCH 3 5 BRANCH 1 14 ATOM 14 C LIG 1 1.695 -2.989 3.630 0.00 0.00 +0.142 C BRANCH 14 16 ATOM 15 C LIG 1 -0.474 -3.786 4.551 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.666 -3.001 4.723 0.00 0.00 +0.010 A ATOM 17 C LIG 1 0.828 -2.253 5.889 0.00 0.00 +0.058 A ATOM 18 CL LIG 1 2.224 -1.269 6.137 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 -0.151 -2.290 6.883 0.00 0.00 +0.041 A ATOM 20 C LIG 1 -1.291 -3.075 6.710 0.00 0.00 +0.141 A ATOM 21 F LIG 1 -2.231 -3.111 7.664 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -1.452 -3.824 5.544 0.00 0.00 +0.029 A ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 4 ENDMDL MODEL 4502 REMARK Name = DCSD005360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.649 -1.768 2.857 0.00 0.00 -0.199 N ATOM 2 H LIG 1 2.244 -0.995 3.138 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.833 -1.603 1.754 0.00 0.00 +0.258 C ATOM 4 O LIG 1 0.060 -2.433 1.289 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.945 -0.261 1.111 0.00 0.00 +0.159 C ATOM 6 N LIG 1 0.635 -0.502 -0.328 0.00 0.00 -0.152 NA ATOM 7 S LIG 1 -0.759 0.384 -0.848 0.00 0.00 +0.044 S ATOM 8 O LIG 1 -1.639 -0.481 -1.603 0.00 0.00 -0.157 OA ATOM 9 O LIG 1 -0.362 1.692 -1.331 0.00 0.00 -0.157 OA ATOM 10 C LIG 1 -1.363 0.568 0.814 0.00 0.00 +0.171 C ATOM 11 C LIG 1 -0.099 0.720 1.653 0.00 0.00 +0.054 C BRANCH 6 12 ATOM 12 C LIG 1 1.809 -0.516 -1.223 0.00 0.00 +0.096 C ATOM 13 C LIG 1 2.601 -1.767 -1.053 0.00 0.00 +0.021 C ENDBRANCH 6 12 ENDBRANCH 3 5 BRANCH 1 14 ATOM 14 C LIG 1 1.695 -2.989 3.630 0.00 0.00 +0.142 C BRANCH 14 16 ATOM 15 C LIG 1 -0.474 -3.786 4.551 0.00 0.00 -0.001 A ATOM 16 C LIG 1 0.666 -3.001 4.723 0.00 0.00 +0.010 A ATOM 17 C LIG 1 0.829 -2.255 5.891 0.00 0.00 +0.056 A ATOM 18 CL LIG 1 2.227 -1.274 6.140 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 -0.147 -2.294 6.886 0.00 0.00 +0.022 A ATOM 20 C LIG 1 -1.288 -3.079 6.713 0.00 0.00 +0.059 A ATOM 21 CL LIG 1 -2.494 -3.126 7.940 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 -1.451 -3.825 5.546 0.00 0.00 +0.011 A ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 4 ENDMDL MODEL 4503 REMARK Name = DCSD005361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.649 -1.768 2.857 0.00 0.00 -0.199 N ATOM 2 H LIG 1 2.244 -0.995 3.138 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.833 -1.603 1.754 0.00 0.00 +0.258 C ATOM 4 O LIG 1 0.060 -2.433 1.289 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.945 -0.261 1.111 0.00 0.00 +0.159 C ATOM 6 N LIG 1 0.635 -0.502 -0.328 0.00 0.00 -0.153 NA ATOM 7 S LIG 1 -0.759 0.384 -0.848 0.00 0.00 +0.044 S ATOM 8 O LIG 1 -1.639 -0.481 -1.603 0.00 0.00 -0.157 OA ATOM 9 O LIG 1 -0.362 1.692 -1.331 0.00 0.00 -0.157 OA ATOM 10 C LIG 1 -1.363 0.568 0.814 0.00 0.00 +0.171 C ATOM 11 C LIG 1 -0.099 0.720 1.653 0.00 0.00 +0.054 C BRANCH 6 12 ATOM 12 C LIG 1 1.809 -0.516 -1.223 0.00 0.00 +0.080 C ATOM 13 C LIG 1 2.921 -1.319 -0.565 0.00 0.00 +0.019 C ATOM 14 C LIG 1 1.405 -1.108 -2.566 0.00 0.00 +0.019 C ENDBRANCH 6 12 ENDBRANCH 3 5 BRANCH 1 15 ATOM 15 C LIG 1 1.695 -2.989 3.630 0.00 0.00 +0.142 C BRANCH 15 17 ATOM 16 C LIG 1 -0.474 -3.786 4.551 0.00 0.00 -0.001 A ATOM 17 C LIG 1 0.666 -3.001 4.723 0.00 0.00 +0.010 A ATOM 18 C LIG 1 0.829 -2.255 5.891 0.00 0.00 +0.056 A ATOM 19 CL LIG 1 2.227 -1.274 6.140 0.00 0.00 -0.083 Cl ATOM 20 C LIG 1 -0.147 -2.294 6.886 0.00 0.00 +0.022 A ATOM 21 C LIG 1 -1.288 -3.079 6.713 0.00 0.00 +0.059 A ATOM 22 CL LIG 1 -2.494 -3.126 7.940 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 -1.451 -3.825 5.546 0.00 0.00 +0.011 A ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 4504 REMARK Name = DCSD005362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.303 -1.645 3.053 0.00 0.00 -0.199 N ATOM 2 H LIG 1 1.678 -0.794 3.459 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.833 -1.603 1.754 0.00 0.00 +0.258 C ATOM 4 O LIG 1 0.352 -2.537 1.124 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.945 -0.261 1.111 0.00 0.00 +0.159 C ATOM 6 N LIG 1 1.107 -0.549 -0.343 0.00 0.00 -0.152 NA ATOM 7 S LIG 1 -0.179 0.125 -1.285 0.00 0.00 +0.044 S ATOM 8 O LIG 1 -0.672 -0.861 -2.223 0.00 0.00 -0.157 OA ATOM 9 O LIG 1 0.159 1.474 -1.692 0.00 0.00 -0.157 OA ATOM 10 C LIG 1 -1.265 0.226 0.119 0.00 0.00 +0.171 C ATOM 11 C LIG 1 -0.336 0.561 1.281 0.00 0.00 +0.054 C BRANCH 6 12 ATOM 12 C LIG 1 2.483 -0.397 -0.858 0.00 0.00 +0.096 C ATOM 13 C LIG 1 3.353 -1.521 -0.408 0.00 0.00 +0.021 C ENDBRANCH 6 12 ENDBRANCH 3 5 BRANCH 1 14 ATOM 14 C LIG 1 1.287 -2.844 3.861 0.00 0.00 +0.142 C BRANCH 14 20 ATOM 15 C LIG 1 -2.136 -4.123 4.809 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -2.431 -3.361 5.939 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -1.514 -2.418 6.404 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -0.301 -2.238 5.738 0.00 0.00 +0.059 A ATOM 19 CL LIG 1 0.838 -1.069 6.315 0.00 0.00 -0.083 Cl ATOM 20 C LIG 1 -0.006 -3.000 4.608 0.00 0.00 +0.010 A ATOM 21 C LIG 1 -0.923 -3.943 4.143 0.00 0.00 -0.002 A BRANCH 17 22 ATOM 22 C LIG 1 -1.872 -1.623 7.618 0.00 0.00 +0.419 C ATOM 23 F LIG 1 -1.908 -0.283 7.372 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -0.997 -1.786 8.652 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -3.097 -1.937 8.132 0.00 0.00 -0.166 F ENDBRANCH 17 22 ENDBRANCH 14 20 ENDBRANCH 1 14 TORSDOF 5 ENDMDL MODEL 4505 REMARK Name = DCSD005363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.945 -0.261 1.111 0.00 0.00 +0.184 C ATOM 2 N LIG 1 0.635 -0.502 -0.328 0.00 0.00 -0.150 NA ATOM 3 S LIG 1 -0.759 0.384 -0.848 0.00 0.00 +0.044 S ATOM 4 O LIG 1 -1.639 -0.481 -1.603 0.00 0.00 -0.157 OA ATOM 5 O LIG 1 -0.362 1.692 -1.331 0.00 0.00 -0.157 OA ATOM 6 C LIG 1 -1.363 0.568 0.814 0.00 0.00 +0.171 C ATOM 7 C LIG 1 -0.099 0.720 1.653 0.00 0.00 +0.056 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.833 -1.603 1.754 0.00 0.00 +0.381 C ATOM 9 O LIG 1 1.888 -2.013 2.314 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -0.299 -2.154 1.657 0.00 0.00 -0.244 OA ENDBRANCH 1 8 BRANCH 2 11 ATOM 11 C LIG 1 1.809 -0.516 -1.223 0.00 0.00 +0.096 C ATOM 12 C LIG 1 1.476 -1.137 -2.537 0.00 0.00 +0.021 C ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4506 REMARK Name = DCSD005364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.473 -0.448 -2.267 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.266 -0.380 -0.889 0.00 0.00 +0.139 A ATOM 3 O LIG 1 -0.814 -1.065 -0.385 0.00 0.00 -0.482 OA ATOM 4 C LIG 1 -1.347 -0.567 0.870 0.00 0.00 +0.139 C ATOM 5 C LIG 1 -2.596 -1.341 1.383 0.00 0.00 +0.041 C ATOM 6 C LIG 1 -3.470 -0.298 0.664 0.00 0.00 +0.007 C ATOM 7 C LIG 1 -2.283 0.677 0.752 0.00 0.00 +0.041 C ATOM 8 C LIG 1 -0.233 -0.454 1.904 0.00 0.00 +0.089 C ATOM 9 C LIG 1 0.935 0.347 1.383 0.00 0.00 +0.108 C ATOM 10 N LIG 1 1.725 0.979 2.189 0.00 0.00 -0.034 NA ATOM 11 C LIG 1 1.147 0.341 -0.078 0.00 0.00 +0.052 A ATOM 12 C LIG 1 2.226 1.019 -0.652 0.00 0.00 +0.016 A ATOM 13 C LIG 1 2.422 0.962 -2.034 0.00 0.00 +0.058 A ATOM 14 CL LIG 1 3.751 1.793 -2.746 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 1.550 0.228 -2.838 0.00 0.00 +0.015 A ENDROOT BRANCH 10 16 ATOM 16 O LIG 1 1.260 0.793 3.491 0.00 0.00 -0.143 OA ATOM 17 H LIG 1 1.914 1.299 4.003 0.00 0.00 +0.000 HD ENDBRANCH 10 16 TORSDOF 1 ENDMDL MODEL 4507 REMARK Name = DCSD005365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.992 -0.721 -1.107 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.759 -0.263 -0.638 0.00 0.00 +0.136 A ATOM 3 O LIG 1 -0.261 -1.183 -0.590 0.00 0.00 -0.483 OA ATOM 4 C LIG 1 -1.430 -0.836 0.200 0.00 0.00 +0.135 C ATOM 5 C LIG 1 -1.874 0.596 -0.102 0.00 0.00 +0.064 C ATOM 6 C LIG 1 -0.747 1.581 0.225 0.00 0.00 +0.120 C ATOM 7 C LIG 1 -1.369 -1.261 1.702 0.00 0.00 +0.040 C ATOM 8 C LIG 1 -2.019 -2.595 1.291 0.00 0.00 +0.007 C ATOM 9 C LIG 1 -2.594 -1.867 0.063 0.00 0.00 +0.040 C ATOM 10 C LIG 1 0.582 1.078 -0.275 0.00 0.00 +0.030 A ATOM 11 C LIG 1 1.675 1.951 -0.374 0.00 0.00 +0.011 A ATOM 12 C LIG 1 2.911 1.493 -0.834 0.00 0.00 +0.058 A ATOM 13 CL LIG 1 4.241 2.579 -0.950 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 3.068 0.159 -1.201 0.00 0.00 +0.015 A ENDROOT BRANCH 6 15 ATOM 15 N LIG 1 -0.694 1.868 1.639 0.00 0.00 -0.128 NA ATOM 16 H LIG 1 0.155 2.233 2.007 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 -1.552 1.885 2.142 0.00 0.00 +0.000 HD ENDBRANCH 6 15 TORSDOF 1 ENDMDL MODEL 4508 REMARK Name = DCSD005366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.089 0.331 -1.186 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.991 -0.019 -0.401 0.00 0.00 +0.141 A ATOM 3 O LIG 1 -1.062 0.263 0.941 0.00 0.00 -0.482 OA ATOM 4 C LIG 1 0.213 0.444 1.608 0.00 0.00 +0.140 C ATOM 5 C LIG 1 0.088 0.828 3.112 0.00 0.00 +0.041 C ATOM 6 C LIG 1 1.202 1.867 2.901 0.00 0.00 +0.007 C ATOM 7 C LIG 1 0.870 1.845 1.400 0.00 0.00 +0.041 C ATOM 8 C LIG 1 1.120 -0.757 1.349 0.00 0.00 +0.109 C ATOM 9 C LIG 1 1.243 -1.070 -0.121 0.00 0.00 +0.179 C ATOM 10 O LIG 1 2.199 -1.682 -0.583 0.00 0.00 -0.291 OA ATOM 11 C LIG 1 0.113 -0.652 -0.978 0.00 0.00 +0.070 A ATOM 12 C LIG 1 0.130 -0.916 -2.350 0.00 0.00 +0.017 A ATOM 13 C LIG 1 -0.965 -0.551 -3.136 0.00 0.00 +0.058 A ATOM 14 CL LIG 1 -0.952 -0.873 -4.827 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 -2.072 0.068 -2.555 0.00 0.00 +0.015 A ENDROOT TORSDOF 0 ENDMDL MODEL 4509 REMARK Name = DCSD005367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 25.888 -30.280 0.000 0.00 0.00 +0.019 P ATOM 2 CL LIG 1 24.443 -29.810 0.000 0.00 0.00 -0.091 Cl ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 30.419 -28.807 0.000 0.00 0.00 +0.000 A ATOM 4 C LIG 1 29.756 -29.023 1.208 0.00 0.00 +0.000 A ATOM 5 C LIG 1 28.429 -29.454 1.208 0.00 0.00 +0.001 A ATOM 6 C LIG 1 27.766 -29.669 0.000 0.00 0.00 +0.007 A ATOM 7 C LIG 1 28.429 -29.454 -1.208 0.00 0.00 +0.001 A ATOM 8 C LIG 1 29.756 -29.023 -1.208 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 24.727 -31.877 0.000 0.00 0.00 +0.007 A ATOM 10 C LIG 1 24.317 -32.442 -1.208 0.00 0.00 +0.001 A ATOM 11 C LIG 1 23.497 -33.570 -1.208 0.00 0.00 +0.000 A ATOM 12 C LIG 1 23.087 -34.134 0.000 0.00 0.00 +0.000 A ATOM 13 C LIG 1 23.497 -33.570 1.208 0.00 0.00 +0.000 A ATOM 14 C LIG 1 24.317 -32.442 1.208 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 1 15 ATOM 15 C LIG 1 27.048 -31.877 0.000 0.00 0.00 +0.007 A ATOM 16 C LIG 1 27.458 -32.442 -1.208 0.00 0.00 +0.001 A ATOM 17 C LIG 1 28.278 -33.570 -1.208 0.00 0.00 +0.000 A ATOM 18 C LIG 1 28.688 -34.134 0.000 0.00 0.00 +0.000 A ATOM 19 C LIG 1 28.278 -33.570 1.208 0.00 0.00 +0.000 A ATOM 20 C LIG 1 27.458 -32.442 1.208 0.00 0.00 +0.001 A ENDBRANCH 1 15 BRANCH 1 21 ATOM 21 C LIG 1 25.888 -28.761 0.000 0.00 0.00 +0.051 C BRANCH 21 22 ATOM 22 C LIG 1 26.545 -28.001 -1.139 0.00 0.00 +0.120 C BRANCH 22 23 ATOM 23 C LIG 1 25.723 -27.052 -1.994 0.00 0.00 +0.365 C ATOM 24 O LIG 1 25.600 -27.289 -3.489 0.00 0.00 -0.246 OA ATOM 25 O LIG 1 25.024 -25.865 -1.353 0.00 0.00 -0.246 OA ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 6 ENDMDL MODEL 4510 REMARK Name = DCSD005368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.157 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.353 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.349 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.195 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.178 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.315 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.835 -0.271 3.601 0.00 0.00 +0.086 N ATOM 8 O LIG 1 3.874 -0.951 3.420 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 2.810 0.710 4.383 0.00 0.00 -0.576 OA ENDBRANCH 2 7 BRANCH 6 10 ATOM 10 N LIG 1 -0.070 0.127 -0.300 0.00 0.00 +0.083 N ATOM 11 O LIG 1 -1.130 -0.216 -0.881 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 0.735 0.941 -0.818 0.00 0.00 -0.576 OA ENDBRANCH 6 10 BRANCH 3 13 ATOM 13 O LIG 1 0.948 -2.086 4.648 0.00 0.00 -0.258 OA ATOM 14 H LIG 1 0.218 -2.681 4.866 0.00 0.00 +0.000 HD ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 4511 REMARK Name = DCSD005369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.849 0.540 2.088 0.00 0.00 -0.000 A ATOM 2 C LIG 1 4.986 1.297 2.369 0.00 0.00 +0.017 A ATOM 3 C LIG 1 4.832 2.729 2.764 0.00 0.00 +0.034 C ATOM 4 C LIG 1 6.251 0.716 2.277 0.00 0.00 +0.191 A ATOM 5 C LIG 1 6.378 -0.622 1.905 0.00 0.00 +0.037 A ATOM 6 C LIG 1 5.241 -1.379 1.624 0.00 0.00 -0.017 A ATOM 7 C LIG 1 5.405 -2.809 1.225 0.00 0.00 +0.031 C ATOM 8 C LIG 1 3.976 -0.798 1.715 0.00 0.00 +0.013 A ENDROOT BRANCH 4 9 ATOM 9 O LIG 1 7.372 1.442 2.546 0.00 0.00 -0.287 OA ATOM 10 H LIG 1 8.163 0.891 2.434 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 8 11 ATOM 11 C LIG 1 2.739 -1.586 1.418 0.00 0.00 +0.097 C ATOM 12 N LIG 1 2.498 -2.644 2.136 0.00 0.00 -0.087 NA BRANCH 11 13 ATOM 13 C LIG 1 1.825 -1.116 0.288 0.00 0.00 +0.049 C ATOM 14 C LIG 1 2.191 -1.772 -1.032 0.00 0.00 +0.007 C ENDBRANCH 11 13 BRANCH 12 15 ATOM 15 O LIG 1 1.319 -3.287 1.744 0.00 0.00 -0.378 OA BRANCH 15 16 ATOM 16 C LIG 1 1.137 -4.422 2.576 0.00 0.00 +0.238 C BRANCH 16 17 ATOM 17 C LIG 1 -0.144 -5.134 2.164 0.00 0.00 +0.050 C BRANCH 17 18 ATOM 18 C LIG 1 -0.411 -6.361 3.031 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -1.712 -7.044 2.644 0.00 0.00 +0.000 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 8 11 TORSDOF 7 ENDMDL MODEL 4512 REMARK Name = DCSD005370 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.778 -1.205 -0.109 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.091 -1.352 0.326 0.00 0.00 +0.004 A ATOM 3 C LIG 1 3.649 -0.412 1.209 0.00 0.00 +0.046 A ATOM 4 C LIG 1 4.955 -0.501 1.683 0.00 0.00 +0.142 A ATOM 5 CL LIG 1 6.051 -1.764 1.257 0.00 0.00 -0.061 Cl ATOM 6 N LIG 1 5.511 0.387 2.528 0.00 0.00 -0.205 NA ATOM 7 C LIG 1 4.700 1.393 2.895 0.00 0.00 +0.225 A ATOM 8 CL LIG 1 5.357 2.546 3.971 0.00 0.00 -0.041 Cl ATOM 9 N LIG 1 3.423 1.591 2.510 0.00 0.00 -0.217 NA ATOM 10 C LIG 1 2.900 0.685 1.665 0.00 0.00 +0.086 A ATOM 11 C LIG 1 1.588 0.808 1.213 0.00 0.00 +0.019 A ATOM 12 C LIG 1 1.026 -0.123 0.335 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 4513 REMARK Name = DCSD005371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.161 1.274 0.355 0.00 0.00 +0.161 A ATOM 2 S LIG 1 -1.570 1.896 0.206 0.00 0.00 -0.025 S ATOM 3 C LIG 1 -1.041 0.267 0.113 0.00 0.00 +0.222 A ATOM 4 N LIG 1 -2.001 -0.630 0.190 0.00 0.00 -0.122 NA ATOM 5 N LIG 1 -3.245 -0.039 0.331 0.00 0.00 -0.137 NA ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 0.280 -0.014 -0.024 0.00 0.00 -0.098 N ATOM 7 H LIG 1 0.992 0.726 -0.032 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 0.629 -0.979 -0.030 0.00 0.00 +0.000 HD ENDBRANCH 3 6 TORSDOF 1 ENDMDL MODEL 4514 REMARK Name = DCSD005372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.748 1.958 -0.459 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.869 2.732 -0.772 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -3.148 2.133 -0.872 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -3.252 0.756 -0.650 0.00 0.00 +0.029 A ATOM 5 S LIG 1 -4.881 0.215 -0.817 0.00 0.00 -0.081 S ATOM 6 C LIG 1 -5.444 1.783 -1.178 0.00 0.00 +0.105 A ATOM 7 C LIG 1 -2.125 -0.026 -0.335 0.00 0.00 +0.006 A ATOM 8 C LIG 1 -4.427 2.709 -1.176 0.00 0.00 -0.009 A ATOM 9 C LIG 1 -4.628 4.154 -1.459 0.00 0.00 +0.032 C ATOM 10 C LIG 1 -0.877 0.594 -0.243 0.00 0.00 +0.001 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -6.916 2.101 -1.468 0.00 0.00 +0.393 C ATOM 12 O LIG 1 -7.276 2.027 -2.673 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 -7.627 2.407 -0.475 0.00 0.00 -0.240 OA ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 4515 REMARK Name = DCSD005373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.257 -1.080 -2.293 0.00 0.00 -0.266 NA ATOM 2 C LIG 1 3.427 -0.967 -1.413 0.00 0.00 +0.094 C ATOM 3 C LIG 1 3.097 -1.444 0.003 0.00 0.00 +0.108 C ATOM 4 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.305 N ATOM 5 C LIG 1 0.754 -0.709 -0.365 0.00 0.00 +0.108 C ATOM 6 C LIG 1 1.159 -0.257 -1.770 0.00 0.00 +0.094 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.048 A ATOM 8 C LIG 1 2.709 -0.111 2.723 0.00 0.00 +0.015 A ATOM 9 C LIG 1 2.527 -0.069 4.106 0.00 0.00 +0.008 A ATOM 10 C LIG 1 1.375 -0.610 4.674 0.00 0.00 +0.080 A ATOM 11 C LIG 1 0.403 -1.193 3.861 0.00 0.00 +0.008 A ATOM 12 C LIG 1 0.585 -1.235 2.478 0.00 0.00 +0.015 A BRANCH 10 13 ATOM 13 C LIG 1 1.183 -0.566 6.133 0.00 0.00 +0.388 C ATOM 14 O LIG 1 0.109 -1.072 6.633 0.00 0.00 -0.241 OA ATOM 15 O LIG 1 2.095 -0.022 6.862 0.00 0.00 -0.241 OA ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 16 ATOM 16 C LIG 1 2.599 -0.674 -3.656 0.00 0.00 +0.099 C BRANCH 16 20 ATOM 17 C LIG 1 -0.148 -2.245 -6.554 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.811 -3.087 -5.990 0.00 0.00 -0.000 A ATOM 19 C LIG 1 1.709 -2.587 -5.047 0.00 0.00 -0.003 A ATOM 20 C LIG 1 1.649 -1.247 -4.667 0.00 0.00 -0.006 A ATOM 21 C LIG 1 0.690 -0.405 -5.231 0.00 0.00 -0.003 A ATOM 22 C LIG 1 -0.209 -0.904 -6.174 0.00 0.00 -0.000 A BRANCH 19 23 ATOM 23 C LIG 1 2.696 -3.483 -4.477 0.00 0.00 -0.000 A ATOM 24 C LIG 1 2.401 -4.199 -3.317 0.00 0.00 +0.001 A ATOM 25 C LIG 1 3.351 -5.060 -2.768 0.00 0.00 +0.011 A ATOM 26 C LIG 1 4.597 -5.205 -3.379 0.00 0.00 +0.058 A ATOM 27 CL LIG 1 5.770 -6.266 -2.702 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 4.892 -4.488 -4.539 0.00 0.00 +0.011 A ATOM 29 C LIG 1 3.942 -3.627 -5.088 0.00 0.00 +0.001 A ENDBRANCH 19 23 ENDBRANCH 16 20 ENDBRANCH 1 16 TORSDOF 5 ENDMDL MODEL 4516 REMARK Name = DCSD005374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.296 0.050 -0.027 0.00 0.00 -0.199 N ATOM 2 H LIG 1 1.179 -0.066 0.463 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.695 -0.892 0.173 0.00 0.00 +0.260 C ATOM 4 O LIG 1 -1.808 -0.896 -0.339 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.308 -2.002 1.128 0.00 0.00 +0.154 C ATOM 6 N LIG 1 -1.050 -3.223 0.905 0.00 0.00 -0.271 N ATOM 7 C LIG 1 -0.715 -4.131 -0.172 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -2.129 -3.372 1.774 0.00 0.00 +0.226 C ATOM 9 O LIG 1 -2.960 -4.268 1.801 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -2.135 -2.169 2.685 0.00 0.00 +0.087 C ATOM 11 C LIG 1 -0.727 -1.597 2.531 0.00 0.00 +0.039 C ENDBRANCH 3 5 BRANCH 1 12 ATOM 12 C LIG 1 0.138 1.191 -0.900 0.00 0.00 +0.142 C BRANCH 12 14 ATOM 13 C LIG 1 -0.490 0.690 -3.255 0.00 0.00 -0.001 A ATOM 14 C LIG 1 0.525 0.873 -2.316 0.00 0.00 +0.010 A ATOM 15 C LIG 1 1.861 0.762 -2.702 0.00 0.00 +0.056 A ATOM 16 CL LIG 1 3.144 0.983 -1.568 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 2.182 0.468 -4.027 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.166 0.285 -4.966 0.00 0.00 +0.059 A ATOM 19 CL LIG 1 1.562 -0.079 -6.601 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -0.169 0.397 -4.580 0.00 0.00 +0.011 A ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 3 ENDMDL MODEL 4517 REMARK Name = DCSD005375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.007 0.097 -1.907 0.00 0.00 +0.003 A ATOM 2 C LIG 1 0.041 -0.393 -1.013 0.00 0.00 +0.042 A ATOM 3 C LIG 1 -0.870 -1.378 -1.411 0.00 0.00 +0.192 A ATOM 4 C LIG 1 -0.798 -1.862 -2.707 0.00 0.00 +0.020 A ATOM 5 C LIG 1 -1.663 -2.906 -3.336 0.00 0.00 +0.038 C ATOM 6 C LIG 1 -1.122 -3.028 -4.771 0.00 0.00 +0.074 C ATOM 7 C LIG 1 0.016 -2.040 -4.854 0.00 0.00 +0.173 C ATOM 8 O LIG 1 0.713 -1.824 -5.829 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 0.166 -1.365 -3.575 0.00 0.00 +0.034 A ATOM 10 C LIG 1 1.078 -0.392 -3.212 0.00 0.00 +0.003 A ENDROOT BRANCH 3 11 ATOM 11 O LIG 1 -1.799 -1.843 -0.536 0.00 0.00 -0.287 OA ATOM 12 H LIG 1 -1.709 -1.398 0.323 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 4518 REMARK Name = DCSD005377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.575 1.179 2.179 0.00 0.00 -0.082 S ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.750 1.215 0.371 0.00 0.00 +0.071 C BRANCH 2 3 ATOM 3 C LIG 1 -2.171 -0.158 -0.158 0.00 0.00 +0.043 C BRANCH 3 4 ATOM 4 CA LIG 1 -2.331 -0.165 -1.685 0.00 0.00 +0.195 C BRANCH 4 5 ATOM 5 C LIG 1 -1.030 0.176 -2.434 0.00 0.00 +0.382 C ATOM 6 OXT LIG 1 -1.105 1.204 -3.169 0.00 0.00 -0.244 OA ATOM 7 O LIG 1 -0.051 -0.598 -2.242 0.00 0.00 -0.244 OA ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 N LIG 1 -2.849 -1.433 -2.147 0.00 0.00 -0.121 NA ATOM 9 H1 LIG 1 -3.509 -1.924 -1.573 0.00 0.00 +0.000 HD ATOM 10 H2 LIG 1 -2.702 -1.694 -3.106 0.00 0.00 +0.000 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 S LIG 1 0.281 0.323 2.395 0.00 0.00 -0.082 S BRANCH 11 12 ATOM 12 C LIG 1 1.359 1.776 2.393 0.00 0.00 +0.071 C BRANCH 12 13 ATOM 13 C LIG 1 1.362 2.448 3.768 0.00 0.00 +0.043 C BRANCH 13 14 ATOM 14 CA LIG 1 2.270 3.685 3.805 0.00 0.00 +0.195 C BRANCH 14 15 ATOM 15 N LIG 1 2.354 4.229 5.142 0.00 0.00 -0.121 NA ATOM 16 H1 LIG 1 2.337 3.597 5.922 0.00 0.00 +0.000 HD ATOM 17 H2 LIG 1 2.631 5.187 5.258 0.00 0.00 +0.000 HD ENDBRANCH 14 15 BRANCH 14 18 ATOM 18 C LIG 1 1.838 4.785 2.817 0.00 0.00 +0.382 C ATOM 19 OXT LIG 1 2.712 5.081 1.951 0.00 0.00 -0.244 OA ATOM 20 O LIG 1 0.684 5.268 2.982 0.00 0.00 -0.244 OA ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 11 ENDMDL MODEL 4519 REMARK Name = DCSD005378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.668 -0.742 0.011 0.00 0.00 +0.164 C ATOM 2 O LIG 1 1.811 -1.197 0.032 0.00 0.00 -0.295 OA ATOM 3 C LIG 1 0.189 0.318 0.986 0.00 0.00 +0.173 C ATOM 4 C LIG 1 -0.657 1.356 0.247 0.00 0.00 +0.107 C ATOM 5 N LIG 1 -1.738 0.729 -0.518 0.00 0.00 -0.217 NA ATOM 6 H LIG 1 -2.288 1.456 -0.974 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -1.198 -0.171 -1.539 0.00 0.00 +0.097 C ATOM 8 C LIG 1 -0.385 -1.300 -0.920 0.00 0.00 +0.084 C ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 1.309 1.008 1.702 0.00 0.00 +0.325 C ATOM 10 O LIG 1 2.494 0.781 1.499 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 O LIG 1 0.797 1.905 2.591 0.00 0.00 -0.444 OA ATOM 12 C LIG 1 1.764 2.639 3.349 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 3 9 TORSDOF 2 ENDMDL MODEL 4520 REMARK Name = DCSD005379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 10.401 -23.140 0.000 0.00 0.00 +0.000 C ATOM 2 C LIG 1 11.720 -23.902 0.000 0.00 0.00 +0.000 C ATOM 3 C LIG 1 13.039 -23.140 0.000 0.00 0.00 +0.000 C ATOM 4 C LIG 1 13.039 -21.617 0.000 0.00 0.00 +0.000 C ATOM 5 N LIG 1 14.487 -21.147 0.000 0.00 0.00 +0.000 N ATOM 6 N LIG 1 15.383 -22.379 0.000 0.00 0.00 +0.000 NA ATOM 7 C LIG 1 14.958 -19.698 0.000 0.00 0.00 +0.000 C ATOM 8 O LIG 1 16.448 -19.382 0.000 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 11.720 -20.856 0.000 0.00 0.00 +0.000 C ATOM 10 C LIG 1 14.487 -23.611 0.000 0.00 0.00 +0.000 C ATOM 11 C LIG 1 14.958 -25.059 0.000 0.00 0.00 +0.000 C ATOM 12 C LIG 1 10.401 -21.617 0.000 0.00 0.00 +0.000 C ENDROOT BRANCH 1 13 ATOM 13 XX LIG 1 9.082 -23.902 0.000 0.00 0.00 +0.000 Xx ATOM 14 O LIG 1 8.307 -24.349 1.232 0.00 0.00 +0.000 OA ATOM 15 C LIG 1 7.052 -25.074 0.761 0.00 0.00 +0.000 C ATOM 16 C LIG 1 6.516 -25.384 2.153 0.00 0.00 +0.000 C ATOM 17 C LIG 1 5.741 -25.831 0.921 0.00 0.00 +0.000 C ATOM 18 C LIG 1 7.052 -25.074 -0.761 0.00 0.00 +0.000 C ATOM 19 C LIG 1 5.741 -25.831 -0.921 0.00 0.00 +0.000 C ATOM 20 C LIG 1 6.516 -25.383 -2.153 0.00 0.00 +0.000 C ATOM 21 O LIG 1 8.307 -24.349 -1.232 0.00 0.00 +0.000 OA ENDBRANCH 1 13 BRANCH 7 22 ATOM 22 O LIG 1 13.939 -18.566 0.000 0.00 0.00 +0.000 OA BRANCH 22 23 ATOM 23 C LIG 1 14.410 -17.118 0.000 0.00 0.00 +0.000 C ATOM 24 C LIG 1 15.236 -16.875 1.262 0.00 0.00 +0.000 C ATOM 25 C LIG 1 13.167 -16.230 -0.008 0.00 0.00 +0.000 C ATOM 26 C LIG 1 15.249 -16.879 -1.254 0.00 0.00 +0.000 C ENDBRANCH 22 23 ENDBRANCH 7 22 TORSDOF 3 ENDMDL MODEL 4521 REMARK Name = DCSD005380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.627 0.759 0.120 0.00 0.00 +0.025 C ATOM 2 C LIG 1 1.006 0.956 1.299 0.00 0.00 +0.037 C ATOM 3 BR LIG 1 1.838 1.878 2.700 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 -0.386 0.472 1.612 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -0.966 -0.249 0.434 0.00 0.00 +0.106 C ATOM 6 N LIG 1 -2.151 -0.796 0.364 0.00 0.00 -0.148 NA ATOM 7 N LIG 1 -2.284 -1.383 -0.966 0.00 0.00 -0.146 NA ATOM 8 C LIG 1 -1.180 -1.159 -1.618 0.00 0.00 +0.125 C ATOM 9 C LIG 1 -0.232 -0.422 -0.808 0.00 0.00 +0.057 C ATOM 10 C LIG 1 1.005 0.045 -0.992 0.00 0.00 +0.093 C ENDROOT BRANCH 10 11 ATOM 11 N LIG 1 1.723 -0.100 -2.144 0.00 0.00 -0.128 N ATOM 12 H LIG 1 1.306 -0.585 -2.907 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.641 0.285 -2.184 0.00 0.00 +0.000 HD ENDBRANCH 10 11 TORSDOF 1 ENDMDL MODEL 4522 REMARK Name = DCSD005381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.971 0.712 0.530 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -3.300 0.382 0.808 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -3.640 -0.955 0.755 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -4.928 -1.607 0.990 0.00 0.00 +0.255 C ATOM 5 O LIG 1 -5.951 -1.016 1.281 0.00 0.00 -0.270 OA ATOM 6 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.223 N ATOM 7 C LIG 1 -3.392 -3.231 0.471 0.00 0.00 +0.255 C ATOM 8 O LIG 1 -2.846 -4.292 0.234 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -2.711 -1.936 0.442 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -1.394 -1.633 0.164 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -1.027 -0.285 0.212 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.102 C BRANCH 12 13 ATOM 13 C LIG 1 -6.508 -4.199 -0.338 0.00 0.00 +0.023 C BRANCH 13 14 ATOM 14 C LIG 1 -7.606 -5.254 -0.178 0.00 0.00 +0.014 C BRANCH 14 15 ATOM 15 C LIG 1 -8.387 -5.426 -1.470 0.00 0.00 +0.068 C ATOM 16 BR LIG 1 -9.809 -6.732 -1.212 0.00 0.00 -0.081 Br ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 4 ENDMDL MODEL 4523 REMARK Name = DCSD005382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.033 1.015 -1.839 0.00 0.00 -0.275 N ATOM 2 C LIG 1 -1.155 1.920 -2.103 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -2.067 2.026 -0.881 0.00 0.00 +0.118 C ATOM 4 N LIG 1 -1.341 2.404 0.332 0.00 0.00 -0.242 N ATOM 5 C LIG 1 0.093 2.133 0.353 0.00 0.00 +0.118 C ATOM 6 C LIG 1 -1.964 2.981 1.441 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -1.383 3.292 2.479 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 0.448 0.889 -0.459 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 2.203 -1.126 -3.558 0.00 0.00 +0.099 A ATOM 10 N LIG 1 1.628 -0.465 -2.532 0.00 0.00 -0.212 NA ATOM 11 C LIG 1 0.585 0.316 -2.873 0.00 0.00 +0.220 A ATOM 12 N LIG 1 0.075 0.493 -4.107 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 0.698 -0.198 -5.084 0.00 0.00 +0.060 A ATOM 14 C LIG 1 0.152 -0.014 -6.462 0.00 0.00 +0.052 C ATOM 15 C LIG 1 1.776 -1.031 -4.867 0.00 0.00 +0.011 A ATOM 16 C LIG 1 2.453 -1.785 -5.952 0.00 0.00 +0.034 C ENDBRANCH 1 11 BRANCH 6 17 ATOM 17 O LIG 1 -3.310 3.158 1.251 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 -4.029 3.738 2.344 0.00 0.00 +0.138 C ATOM 19 C LIG 1 -3.890 2.822 3.559 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -5.493 3.852 1.923 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.443 5.120 2.633 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 6 17 TORSDOF 3 ENDMDL MODEL 4524 REMARK Name = DCSD005383 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.501 0.773 2.711 0.00 0.00 +0.405 C ATOM 2 O LIG 1 3.461 1.991 2.553 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 2.478 -0.104 2.339 0.00 0.00 -0.246 N ATOM 4 C LIG 1 2.506 -1.551 2.584 0.00 0.00 +0.099 C ATOM 5 C LIG 1 2.225 -2.323 1.298 0.00 0.00 +0.054 C ATOM 6 C LIG 1 0.930 -1.849 0.637 0.00 0.00 +0.155 C ATOM 7 C LIG 1 0.957 -0.336 0.417 0.00 0.00 +0.054 C ATOM 8 C LIG 1 1.256 0.405 1.716 0.00 0.00 +0.099 C ENDROOT BRANCH 6 9 ATOM 9 O LIG 1 0.784 -2.515 -0.612 0.00 0.00 -0.223 OA ATOM 10 H LIG 1 -0.054 -2.209 -0.995 0.00 0.00 +0.000 HD ENDBRANCH 6 9 BRANCH 1 11 ATOM 11 O LIG 1 4.568 0.128 3.279 0.00 0.00 -0.442 OA BRANCH 11 12 ATOM 12 C LIG 1 5.661 0.958 3.689 0.00 0.00 +0.138 C ATOM 13 C LIG 1 6.209 1.683 2.461 0.00 0.00 +0.044 C ATOM 14 C LIG 1 6.727 0.048 4.296 0.00 0.00 +0.044 C ATOM 15 C LIG 1 5.151 1.955 4.729 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 4525 REMARK Name = DCSD005384 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.966 -2.199 -1.698 0.00 0.00 +0.009 A ATOM 2 C LIG 1 1.423 -0.982 -1.274 0.00 0.00 +0.035 A ATOM 3 BR LIG 1 2.073 0.637 -2.005 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 0.411 -0.954 -0.320 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -0.084 -2.137 0.234 0.00 0.00 +0.088 A ATOM 6 C LIG 1 0.468 -3.352 -0.199 0.00 0.00 +0.055 A ATOM 7 S LIG 1 0.087 -4.960 0.278 0.00 0.00 +0.013 S ATOM 8 N LIG 1 1.187 -5.712 -0.706 0.00 0.00 -0.208 NA ATOM 9 C LIG 1 1.839 -4.778 -1.390 0.00 0.00 +0.108 A ATOM 10 C LIG 1 1.485 -3.410 -1.155 0.00 0.00 +0.028 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -1.154 -2.097 1.243 0.00 0.00 +0.388 C ATOM 12 O LIG 1 -0.831 -2.020 2.487 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 -2.380 -2.140 0.849 0.00 0.00 -0.240 OA ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 4526 REMARK Name = DCSD005385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.176 1.058 -1.704 0.00 0.00 +0.011 C ATOM 2 C LIG 1 0.610 -0.163 -1.543 0.00 0.00 +0.069 C ATOM 3 BR LIG 1 1.176 -1.012 -3.111 0.00 0.00 -0.046 Br ATOM 4 C LIG 1 0.915 -0.618 -0.307 0.00 0.00 +0.148 C ATOM 5 C LIG 1 0.485 0.141 0.902 0.00 0.00 +0.075 C ATOM 6 C LIG 1 -0.782 0.876 0.573 0.00 0.00 +0.107 C ATOM 7 N LIG 1 -1.707 0.726 1.465 0.00 0.00 -0.148 NA ATOM 8 N LIG 1 -1.245 -0.242 2.415 0.00 0.00 -0.146 NA ATOM 9 C LIG 1 -0.054 -0.613 2.071 0.00 0.00 +0.127 C ATOM 10 C LIG 1 -0.882 1.603 -0.700 0.00 0.00 +0.022 C ENDROOT BRANCH 4 11 ATOM 11 O LIG 1 1.690 -1.741 -0.111 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 2.864 -1.469 0.617 0.00 0.00 +0.253 C ENDBRANCH 4 11 TORSDOF 1 ENDMDL MODEL 4527 REMARK Name = DCSD005390 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.027 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.086 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.110 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.145 A ATOM 5 CL LIG 1 0.935 -2.273 4.954 0.00 0.00 -0.061 Cl ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 2.302 0.880 1.029 0.00 0.00 +0.342 C ATOM 9 O LIG 1 2.621 1.968 1.522 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 O LIG 1 2.764 0.415 -0.171 0.00 0.00 -0.441 OA ATOM 11 C LIG 1 3.675 1.260 -0.882 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 2 8 BRANCH 3 12 ATOM 12 C LIG 1 2.865 -0.266 3.627 0.00 0.00 +0.344 C ATOM 13 O LIG 1 2.877 0.263 4.744 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 3.986 -0.593 2.918 0.00 0.00 -0.441 OA ATOM 15 C LIG 1 5.245 -0.292 3.530 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 4528 REMARK Name = DCSD005391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.030 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.144 A ATOM 4 F LIG 1 3.879 -2.226 2.685 0.00 0.00 -0.204 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.078 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.144 A ATOM 7 F LIG 1 -0.278 0.070 2.592 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.755 -1.101 4.130 0.00 0.00 +0.129 C ATOM 10 S LIG 1 1.727 0.313 5.027 0.00 0.00 -0.031 S BRANCH 9 11 ATOM 11 N LIG 1 1.760 -2.334 4.741 0.00 0.00 -0.120 N ATOM 12 H LIG 1 1.724 -2.415 5.752 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 1.787 -3.204 4.219 0.00 0.00 +0.000 HD ENDBRANCH 9 11 ENDBRANCH 5 9 TORSDOF 2 ENDMDL MODEL 4529 REMARK Name = DCSD005392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.139 0.026 1.511 0.00 0.00 +0.271 C ATOM 2 O LIG 1 -1.546 1.120 1.863 0.00 0.00 -0.266 OA ATOM 3 N LIG 1 -0.164 0.012 0.274 0.00 0.00 -0.189 N ATOM 4 C LIG 1 -0.200 -1.081 -0.856 0.00 0.00 +0.376 C ATOM 5 O LIG 1 -1.226 -1.735 -0.962 0.00 0.00 -0.242 OA ATOM 6 N LIG 1 0.968 -1.217 -1.558 0.00 0.00 -0.089 NA ATOM 7 N LIG 1 1.751 -0.252 -1.721 0.00 0.00 -0.137 NA ATOM 8 C LIG 1 1.365 1.132 -1.424 0.00 0.00 +0.183 C ATOM 9 C LIG 1 0.792 1.197 -0.053 0.00 0.00 +0.292 C ATOM 10 O LIG 1 0.916 2.081 0.774 0.00 0.00 -0.265 OA ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -2.208 -3.649 3.383 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -3.102 -2.578 3.388 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -2.752 -1.375 2.775 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -1.508 -1.242 2.157 0.00 0.00 +0.057 A ATOM 15 C LIG 1 -0.615 -2.313 2.152 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -0.964 -3.517 2.765 0.00 0.00 +0.000 A ENDBRANCH 1 14 TORSDOF 1 ENDMDL MODEL 4530 REMARK Name = DCSD005394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.327 -1.907 0.364 0.00 0.00 -0.197 N ATOM 2 H LIG 1 5.312 -0.924 0.615 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.167 -2.673 0.532 0.00 0.00 +0.267 C ATOM 4 O LIG 1 4.094 -3.862 0.175 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 3.018 -2.009 1.127 0.00 0.00 +0.083 A ATOM 6 C LIG 1 3.204 -0.971 2.040 0.00 0.00 +0.145 A ATOM 7 F LIG 1 4.440 -0.575 2.377 0.00 0.00 -0.204 F ATOM 8 C LIG 1 2.100 -0.336 2.609 0.00 0.00 +0.036 A ATOM 9 C LIG 1 0.810 -0.740 2.266 0.00 0.00 +0.037 A ATOM 10 BR LIG 1 -0.686 0.120 3.037 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 0.624 -1.778 1.353 0.00 0.00 +0.007 A ATOM 12 C LIG 1 1.728 -2.413 0.784 0.00 0.00 +0.007 A ENDBRANCH 3 5 BRANCH 1 13 ATOM 13 C LIG 1 6.540 -2.416 -0.233 0.00 0.00 +0.142 C BRANCH 13 18 ATOM 14 C LIG 1 8.431 -4.963 1.845 0.00 0.00 +0.003 A ATOM 15 C LIG 1 9.170 -4.136 2.691 0.00 0.00 +0.037 A ATOM 16 C LIG 1 9.054 -2.750 2.587 0.00 0.00 +0.139 A ATOM 17 C LIG 1 8.199 -2.191 1.637 0.00 0.00 +0.034 A ATOM 18 C LIG 1 7.460 -3.018 0.790 0.00 0.00 +0.003 A ATOM 19 C LIG 1 7.576 -4.404 0.895 0.00 0.00 -0.002 A BRANCH 16 20 ATOM 20 O LIG 1 9.774 -1.943 3.413 0.00 0.00 -0.471 OA ATOM 21 C LIG 1 10.628 -2.581 4.361 0.00 0.00 +0.253 C ENDBRANCH 16 20 ENDBRANCH 13 18 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 4531 REMARK Name = DCSD005395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.337 0.591 2.004 0.00 0.00 +0.021 C ATOM 2 C LIG 1 2.208 0.576 0.801 0.00 0.00 +0.101 C ATOM 3 N LIG 1 1.816 0.363 -0.417 0.00 0.00 -0.225 NA ATOM 4 C LIG 1 0.472 0.126 -0.532 0.00 0.00 +0.162 C ATOM 5 N LIG 1 -0.036 -0.755 -1.340 0.00 0.00 -0.230 NA ATOM 6 C LIG 1 -1.365 -0.791 -0.990 0.00 0.00 +0.077 C ATOM 7 C LIG 1 -1.683 0.049 0.004 0.00 0.00 +0.019 C ATOM 8 C LIG 1 -0.490 0.859 0.376 0.00 0.00 +0.037 C ATOM 9 C LIG 1 0.024 0.720 1.770 0.00 0.00 +0.005 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.282 -1.739 -1.676 0.00 0.00 +0.140 C ATOM 11 CL LIG 1 -2.332 -1.279 -3.381 0.00 0.00 -0.107 Cl ENDBRANCH 6 10 TORSDOF 1 ENDMDL MODEL 4532 REMARK Name = DCSD005396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.204 -0.063 0.022 0.00 0.00 -0.158 N ATOM 2 N LIG 1 -0.683 1.112 -0.463 0.00 0.00 -0.169 NA ATOM 3 C LIG 1 0.555 1.158 -0.819 0.00 0.00 +0.154 C ATOM 4 C LIG 1 1.504 0.013 -0.783 0.00 0.00 +0.080 C ATOM 5 C LIG 1 1.093 -0.918 0.328 0.00 0.00 +0.164 C ATOM 6 CL LIG 1 1.514 -0.262 1.934 0.00 0.00 -0.105 Cl ATOM 7 C LIG 1 -0.399 -1.166 0.334 0.00 0.00 +0.264 C ATOM 8 O LIG 1 -0.798 -2.294 0.634 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -5.408 0.043 0.491 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -4.799 0.798 -0.511 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -3.413 0.764 -0.665 0.00 0.00 +0.017 A ATOM 12 C LIG 1 -2.637 -0.026 0.182 0.00 0.00 +0.077 A ATOM 13 C LIG 1 -3.246 -0.782 1.184 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -4.632 -0.747 1.338 0.00 0.00 +0.001 A ENDBRANCH 1 12 BRANCH 3 15 ATOM 15 C LIG 1 1.055 2.446 -1.369 0.00 0.00 +0.357 C ATOM 16 O LIG 1 1.082 3.467 -0.722 0.00 0.00 -0.243 OA BRANCH 15 17 ATOM 17 O LIG 1 1.439 2.229 -2.645 0.00 0.00 -0.441 OA ATOM 18 C LIG 1 1.950 3.386 -3.316 0.00 0.00 +0.256 C ENDBRANCH 15 17 ENDBRANCH 3 15 TORSDOF 3 ENDMDL MODEL 4533 REMARK Name = DCSD005397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.633 -0.548 6.189 0.00 0.00 -0.007 A ATOM 2 C LIG 1 0.676 -0.527 4.795 0.00 0.00 -0.003 A ATOM 3 C LIG 1 1.755 -1.101 4.122 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.790 -1.695 4.843 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.747 -1.716 6.237 0.00 0.00 -0.000 A ATOM 6 C LIG 1 1.668 -1.143 6.910 0.00 0.00 -0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.000 A ATOM 8 C LIG 1 1.238 -2.125 1.944 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.281 -2.104 0.550 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.886 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.448 0.011 0.619 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.405 -0.011 2.013 0.00 0.00 +0.000 A ENDBRANCH 3 7 BRANCH 1 13 ATOM 13 C LIG 1 -0.520 0.064 6.909 0.00 0.00 +0.132 C BRANCH 13 14 ATOM 14 C LIG 1 -0.256 1.482 7.198 0.00 0.00 +0.078 C ATOM 15 N LIG 1 -0.048 2.600 7.428 0.00 0.00 -0.196 NA ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 4534 REMARK Name = DCSD005398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.515 -0.778 4.897 0.00 0.00 +0.075 A ATOM 2 S LIG 1 -0.564 -2.050 5.288 0.00 0.00 -0.083 S ATOM 3 C LIG 1 -1.626 -0.974 6.093 0.00 0.00 +0.042 A ATOM 4 C LIG 1 -1.167 0.324 6.062 0.00 0.00 +0.048 A ATOM 5 BR LIG 1 -2.066 1.788 6.842 0.00 0.00 -0.048 Br ATOM 6 C LIG 1 0.073 0.438 5.370 0.00 0.00 +0.096 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 0.839 1.750 5.166 0.00 0.00 +0.389 C ATOM 8 O LIG 1 1.674 2.053 6.059 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 0.563 2.402 4.125 0.00 0.00 -0.240 OA ENDBRANCH 6 7 BRANCH 1 10 ATOM 10 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.202 C ATOM 11 O LIG 1 2.768 -1.394 4.781 0.00 0.00 -0.286 OA BRANCH 10 15 ATOM 12 C LIG 1 1.885 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.700 -0.727 0.554 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.657 -0.748 1.948 0.00 0.00 +0.003 A ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.040 A ATOM 16 C LIG 1 2.985 -1.389 2.010 0.00 0.00 +0.003 A ATOM 17 C LIG 1 3.028 -1.368 0.616 0.00 0.00 +0.000 A ENDBRANCH 10 15 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 4535 REMARK Name = DCSD005399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.719 2.327 -0.635 0.00 0.00 -0.000 C ATOM 2 C LIG 1 -0.268 1.870 0.156 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -0.789 0.452 0.059 0.00 0.00 +0.172 C ATOM 4 N LIG 1 0.095 -0.375 -0.769 0.00 0.00 -0.289 N ATOM 5 C LIG 1 0.124 -1.707 -0.177 0.00 0.00 +0.121 C ATOM 6 C LIG 1 -0.888 -1.624 0.990 0.00 0.00 +0.193 C ATOM 7 C LIG 1 1.060 0.153 -1.596 0.00 0.00 +0.063 C ATOM 8 N LIG 1 -1.003 -0.197 1.359 0.00 0.00 -0.185 NA ATOM 9 H LIG 1 -0.212 0.042 1.960 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 1.372 1.456 -1.590 0.00 0.00 +0.016 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.423 -2.355 2.203 0.00 0.00 +0.335 C ATOM 12 O LIG 1 -0.174 -1.817 3.273 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 -0.324 -3.686 1.924 0.00 0.00 -0.443 OA ATOM 14 C LIG 1 0.116 -4.510 3.008 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 4536 REMARK Name = DCSD005400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.117 0.00 0.00 +0.103 A ATOM 2 N LIG 1 0.721 -1.693 4.819 0.00 0.00 -0.165 N ATOM 3 H LIG 1 -0.094 -2.162 4.444 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 0.930 -1.571 6.250 0.00 0.00 -0.228 N ATOM 5 C LIG 1 2.120 -0.887 6.373 0.00 0.00 +0.102 A ATOM 6 C LIG 1 2.650 -0.585 5.065 0.00 0.00 +0.042 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.887 -1.033 -0.112 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.657 -1.041 0.547 0.00 0.00 +0.000 A ATOM 9 C LIG 1 0.614 -1.063 1.941 0.00 0.00 +0.002 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 11 C LIG 1 3.029 -1.071 2.016 0.00 0.00 +0.002 A ATOM 12 C LIG 1 3.072 -1.048 0.622 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 4 13 ATOM 13 C LIG 1 0.083 -2.055 7.290 0.00 0.00 +0.089 A ATOM 14 C LIG 1 -1.296 -2.154 7.103 0.00 0.00 +0.097 A ATOM 15 C LIG 1 -2.107 -2.628 8.134 0.00 0.00 +0.008 A ATOM 16 C LIG 1 -1.540 -3.003 9.352 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -0.161 -2.903 9.539 0.00 0.00 +0.002 A ATOM 18 C LIG 1 0.650 -2.429 8.508 0.00 0.00 +0.019 A BRANCH 14 19 ATOM 19 C LIG 1 -1.913 -1.763 5.823 0.00 0.00 +0.389 C ATOM 20 O LIG 1 -2.043 -2.653 4.903 0.00 0.00 -0.240 OA ATOM 21 O LIG 1 -2.300 -0.545 5.670 0.00 0.00 -0.240 OA ENDBRANCH 14 19 ENDBRANCH 4 13 TORSDOF 3 ENDMDL MODEL 4537 REMARK Name = DCSD005401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.158 N ATOM 2 H LIG 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 4 O LIG 1 -1.798 0.854 2.478 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -3.865 1.933 6.917 0.00 0.00 +0.326 C ATOM 6 O LIG 1 -4.234 0.635 7.102 0.00 0.00 -0.391 OA ATOM 7 C LIG 1 -3.723 -0.165 6.124 0.00 0.00 +0.344 C ATOM 8 O LIG 1 -3.826 -1.381 6.098 0.00 0.00 -0.248 OA ATOM 9 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.208 C ATOM 10 O LIG 1 -4.221 2.865 7.622 0.00 0.00 -0.249 OA ATOM 11 C LIG 1 -2.918 2.028 5.766 0.00 0.00 +0.143 C ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 0.562 -0.397 2.073 0.00 0.00 +0.138 C ATOM 14 C LIG 1 -0.347 -1.018 1.014 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.855 -1.198 2.208 0.00 0.00 +0.044 C ATOM 16 C LIG 1 0.867 1.063 1.740 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 4538 REMARK Name = DCSD005402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.353 0.339 -1.465 0.00 0.00 +0.119 C ATOM 2 N LIG 1 -0.062 -0.151 -0.117 0.00 0.00 -0.244 N ATOM 3 C LIG 1 0.254 -1.576 -0.122 0.00 0.00 +0.097 C ATOM 4 C LIG 1 0.405 -1.934 -1.593 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.167 0.635 1.020 0.00 0.00 +0.405 C ATOM 6 O LIG 1 -0.433 1.834 1.010 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 -0.524 -0.942 -2.285 0.00 0.00 +0.025 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 0.560 3.531 -2.090 0.00 0.00 +0.100 C ATOM 9 N LIG 1 0.843 2.476 -1.256 0.00 0.00 -0.213 N ATOM 10 H LIG 1 1.048 2.582 -0.273 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 0.777 1.218 -1.995 0.00 0.00 +0.202 C ATOM 12 N LIG 1 0.469 1.702 -3.337 0.00 0.00 -0.213 N ATOM 13 H LIG 1 0.345 1.134 -4.163 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 0.338 3.069 -3.330 0.00 0.00 +0.100 C ENDBRANCH 1 11 BRANCH 5 15 ATOM 15 O LIG 1 0.059 -0.085 2.162 0.00 0.00 -0.442 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.031 0.645 3.391 0.00 0.00 +0.138 C ATOM 17 C LIG 1 1.016 1.757 3.374 0.00 0.00 +0.044 C ATOM 18 C LIG 1 0.244 -0.335 4.530 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -1.440 1.224 3.510 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 3 ENDMDL MODEL 4539 REMARK Name = DCSD005403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.141 N ATOM 2 H LIG 1 -1.229 -0.595 5.339 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.425 C ATOM 4 O LIG 1 -1.248 -2.304 2.643 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -2.986 -1.975 6.652 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.096 A ATOM 7 C LIG 1 -3.052 -3.292 4.673 0.00 0.00 +0.116 A ATOM 8 N LIG 1 -3.979 -4.135 5.181 0.00 0.00 -0.241 NA ATOM 9 C LIG 1 -4.401 -3.876 6.439 0.00 0.00 +0.095 A ATOM 10 C LIG 1 -3.940 -2.820 7.209 0.00 0.00 -0.001 A ATOM 11 C LIG 1 -4.450 -2.596 8.588 0.00 0.00 +0.033 C ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 0.560 -0.398 2.071 0.00 0.00 +0.138 C ATOM 14 C LIG 1 1.350 -1.693 1.891 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.500 0.806 2.093 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -0.489 -0.242 0.971 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 4540 REMARK Name = DCSD005404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.875 -1.989 0.495 0.00 0.00 -0.269 NA ATOM 2 C LIG 1 -0.985 -3.048 0.993 0.00 0.00 +0.075 C ATOM 3 C LIG 1 0.438 -2.526 1.182 0.00 0.00 +0.050 C ATOM 4 C LIG 1 0.983 -1.921 -0.109 0.00 0.00 +0.155 C ATOM 5 C LIG 1 0.011 -0.881 -0.656 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -1.400 -1.453 -0.789 0.00 0.00 +0.075 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 2.238 -1.298 0.137 0.00 0.00 -0.223 OA ATOM 8 H LIG 1 2.828 -1.987 0.482 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 1 9 ATOM 9 C LIG 1 -3.243 -2.490 0.365 0.00 0.00 +0.099 C BRANCH 9 13 ATOM 10 C LIG 1 -6.133 0.678 0.518 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -5.594 0.284 -0.707 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -4.655 -0.745 -0.756 0.00 0.00 -0.003 A ATOM 13 C LIG 1 -4.255 -1.381 0.419 0.00 0.00 -0.006 A ATOM 14 C LIG 1 -4.794 -0.988 1.643 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -5.734 0.042 1.693 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 4541 REMARK Name = DCSD005405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.033 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.159 A ATOM 3 F LIG 1 -0.054 0.098 -0.228 0.00 0.00 -0.203 F ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.128 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.076 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.018 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 0.980 -2.129 4.758 0.00 0.00 +0.132 C ATOM 9 C LIG 1 1.084 -3.660 4.713 0.00 0.00 +0.027 C BRANCH 8 10 ATOM 10 N LIG 1 -0.020 -1.734 5.735 0.00 0.00 -0.127 NA ATOM 11 H LIG 1 -0.164 -2.320 6.533 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -0.386 -0.804 5.693 0.00 0.00 +0.000 HD ENDBRANCH 8 10 ENDBRANCH 6 8 TORSDOF 2 ENDMDL MODEL 4542 REMARK Name = DCSD005406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.784 -0.520 0.540 0.00 0.00 +0.078 C ATOM 2 C LIG 1 0.710 -0.675 1.917 0.00 0.00 +0.302 C ATOM 3 N LIG 1 1.685 -1.319 2.574 0.00 0.00 -0.151 NA ATOM 4 O LIG 1 1.591 -1.449 3.849 0.00 0.00 -0.619 OA ATOM 5 C LIG 1 2.753 -1.832 1.948 0.00 0.00 +0.308 C ATOM 6 C LIG 1 2.880 -1.706 0.572 0.00 0.00 +0.106 C ATOM 7 BR LIG 1 4.379 -2.424 -0.319 0.00 0.00 -0.043 Br ATOM 8 C LIG 1 1.883 -1.042 -0.135 0.00 0.00 +0.019 C ENDROOT TORSDOF 0 ENDMDL MODEL 4543 REMARK Name = DCSD005407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.823 2.753 -0.661 0.00 0.00 +0.018 C ATOM 2 C LIG 1 0.847 2.318 0.741 0.00 0.00 +0.091 C ATOM 3 C LIG 1 0.262 1.155 1.098 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -0.391 0.425 0.006 0.00 0.00 +0.092 C ATOM 5 N LIG 1 -0.494 -0.832 -0.240 0.00 0.00 -0.164 N ATOM 6 N LIG 1 -0.984 -1.156 -1.562 0.00 0.00 -0.159 NA ATOM 7 C LIG 1 -1.195 0.020 -2.060 0.00 0.00 +0.122 C ATOM 8 C LIG 1 0.002 -1.979 0.718 0.00 0.00 +0.437 C ATOM 9 O LIG 1 0.526 -1.671 1.775 0.00 0.00 -0.221 OA ATOM 10 C LIG 1 -0.990 1.165 -1.137 0.00 0.00 +0.039 C ATOM 11 C LIG 1 -0.019 2.212 -1.560 0.00 0.00 +0.004 C ENDROOT BRANCH 2 12 ATOM 12 N LIG 1 1.522 3.109 1.630 0.00 0.00 -0.128 N ATOM 13 H LIG 1 1.550 2.832 2.585 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 1.961 3.935 1.290 0.00 0.00 +0.000 HD ENDBRANCH 2 12 BRANCH 8 15 ATOM 15 O LIG 1 -0.228 -3.226 0.232 0.00 0.00 -0.439 OA BRANCH 15 16 ATOM 16 C LIG 1 0.204 -4.298 1.075 0.00 0.00 +0.138 C ATOM 17 C LIG 1 1.714 -4.181 1.278 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -0.144 -5.607 0.370 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -0.534 -4.194 2.409 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 8 15 TORSDOF 3 ENDMDL MODEL 4544 REMARK Name = DCSD005408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.144 -0.079 0.291 0.00 0.00 +0.034 C ATOM 2 C LIG 1 -2.594 -0.274 0.537 0.00 0.00 +0.036 C ATOM 3 C LIG 1 -0.455 -0.767 -0.827 0.00 0.00 +0.267 C ATOM 4 O LIG 1 -0.993 -1.525 -1.615 0.00 0.00 -0.268 OA ATOM 5 N LIG 1 0.843 -0.359 -0.749 0.00 0.00 -0.129 N ATOM 6 C LIG 1 1.072 0.505 0.281 0.00 0.00 +0.267 C ATOM 7 O LIG 1 2.103 1.052 0.631 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.244 0.672 0.945 0.00 0.00 +0.034 C ATOM 9 C LIG 1 -0.402 1.553 2.128 0.00 0.00 +0.036 C ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 1.814 -0.780 -1.621 0.00 0.00 -0.006 NA ATOM 11 H LIG 1 2.741 -0.837 -1.162 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.643 -1.748 -1.948 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 1 ENDMDL MODEL 4545 REMARK Name = DCSD005409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.757 -1.100 4.070 0.00 0.00 -0.173 N ATOM 2 H LIG 1 0.821 -1.173 4.487 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.830 -1.033 4.982 0.00 0.00 +0.304 C ATOM 4 O LIG 1 4.009 -0.943 4.647 0.00 0.00 -0.265 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 1.886 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.660 -1.134 0.546 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.617 -1.155 1.940 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.074 A ATOM 9 C LIG 1 3.026 -0.981 2.017 0.00 0.00 +0.017 A ATOM 10 C LIG 1 3.069 -0.959 0.623 0.00 0.00 +0.001 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 2.450 -1.122 6.402 0.00 0.00 +0.201 A ATOM 12 O LIG 1 1.131 -1.256 6.700 0.00 0.00 -0.446 OA ATOM 13 C LIG 1 1.042 -1.314 8.054 0.00 0.00 +0.180 A ATOM 14 C LIG 1 2.290 -1.219 8.625 0.00 0.00 +0.044 A ATOM 15 C LIG 1 3.204 -1.094 7.552 0.00 0.00 +0.045 A ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 4546 REMARK Name = DCSD005410 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.004 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.035 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.149 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.091 A ATOM 5 CL LIG 1 -0.582 0.233 2.762 0.00 0.00 -0.079 Cl ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.014 A ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.002 A ENDROOT BRANCH 3 8 ATOM 8 O LIG 1 1.784 -1.114 4.038 0.00 0.00 -0.471 OA ATOM 9 C LIG 1 2.389 -0.018 4.721 0.00 0.00 +0.253 C ENDBRANCH 3 8 BRANCH 1 10 ATOM 10 C LIG 1 4.073 -2.247 -0.112 0.00 0.00 +0.132 C BRANCH 10 11 ATOM 11 C LIG 1 5.140 -1.257 -0.323 0.00 0.00 +0.078 C ATOM 12 N LIG 1 5.982 -0.477 -0.491 0.00 0.00 -0.196 NA ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 4547 REMARK Name = DCSD005411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.214 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.324 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.084 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 5 I LIG 1 -0.844 0.370 2.957 0.00 0.00 -0.042 I ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.009 A ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.044 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 3.926 -2.254 2.752 0.00 0.00 +0.084 N ATOM 9 O LIG 1 4.902 -1.550 3.103 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 3.842 -3.471 3.041 0.00 0.00 -0.576 OA ENDBRANCH 2 8 BRANCH 1 11 ATOM 11 O LIG 1 3.964 -2.184 -0.073 0.00 0.00 -0.447 OA BRANCH 11 13 ATOM 12 C LIG 1 2.819 -4.241 -0.572 0.00 0.00 +0.040 A ATOM 13 C LIG 1 3.681 -3.213 -0.954 0.00 0.00 +0.146 A ATOM 14 C LIG 1 4.259 -3.223 -2.223 0.00 0.00 +0.040 A ATOM 15 C LIG 1 3.974 -4.260 -3.111 0.00 0.00 +0.033 A ATOM 16 C LIG 1 3.111 -5.288 -2.730 0.00 0.00 +0.140 A ATOM 17 F LIG 1 2.837 -6.284 -3.583 0.00 0.00 -0.204 F ATOM 18 C LIG 1 2.533 -5.278 -1.460 0.00 0.00 +0.033 A ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 4548 REMARK Name = DCSD005412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.873 -3.115 2.270 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -2.137 -2.805 3.604 0.00 0.00 +0.039 A ATOM 3 C LIG 1 -2.387 -1.485 3.977 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -2.372 -0.474 3.015 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 6 C LIG 1 -1.858 -2.105 1.309 0.00 0.00 -0.004 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 8 C LIG 1 -2.383 1.737 1.189 0.00 0.00 +0.004 C ATOM 9 C LIG 1 -0.700 0.389 -0.048 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -3.160 0.040 -0.454 0.00 0.00 +0.004 C ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 C LIG 1 -2.152 -3.858 4.607 0.00 0.00 +0.196 C ATOM 12 O LIG 1 -1.366 -3.820 5.565 0.00 0.00 -0.287 OA BRANCH 11 13 ATOM 13 C LIG 1 -3.093 -5.017 4.538 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -2.721 -6.251 5.071 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.599 -7.332 5.007 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -4.851 -7.179 4.410 0.00 0.00 +0.035 A ATOM 17 BR LIG 1 -6.041 -8.644 4.322 0.00 0.00 -0.049 Br ATOM 18 C LIG 1 -5.223 -5.945 3.877 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -4.345 -4.864 3.941 0.00 0.00 +0.004 A ENDBRANCH 11 13 ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 4549 REMARK Name = DCSD005413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.185 2.324 1.594 0.00 0.00 +0.065 A ATOM 2 C LIG 1 0.810 1.919 0.445 0.00 0.00 +0.157 A ATOM 3 O LIG 1 1.545 2.943 -0.060 0.00 0.00 -0.357 OA ATOM 4 N LIG 1 1.411 4.054 0.763 0.00 0.00 -0.071 NA ATOM 5 C LIG 1 0.594 3.660 1.744 0.00 0.00 +0.202 A ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 0.163 4.569 2.893 0.00 0.00 +0.408 C ATOM 7 O LIG 1 -0.614 4.064 3.751 0.00 0.00 -0.239 OA ATOM 8 O LIG 1 0.619 5.746 2.884 0.00 0.00 -0.239 OA ENDBRANCH 5 6 BRANCH 2 9 ATOM 9 C LIG 1 0.839 0.629 -0.324 0.00 0.00 +0.103 C BRANCH 9 10 ATOM 10 C LIG 1 -0.044 0.662 -1.569 0.00 0.00 +0.190 C BRANCH 10 11 ATOM 11 O LIG 1 0.420 1.669 -2.460 0.00 0.00 -0.220 OA ATOM 12 H LIG 1 -0.169 1.652 -3.231 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 4550 REMARK Name = DCSD005414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.400 -5.449 0.643 0.00 0.00 +0.193 C ATOM 2 N LIG 1 -2.128 -6.505 -0.062 0.00 0.00 -0.076 NA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -3.046 -4.733 4.103 0.00 0.00 +0.181 A ATOM 4 S LIG 1 -2.837 -6.391 4.492 0.00 0.00 -0.038 S ATOM 5 C LIG 1 -2.532 -6.717 2.837 0.00 0.00 +0.109 A ATOM 6 CL LIG 1 -2.195 -8.309 2.311 0.00 0.00 -0.073 Cl ATOM 7 C LIG 1 -2.610 -5.545 2.113 0.00 0.00 +0.125 A ATOM 8 N LIG 1 -2.905 -4.407 2.837 0.00 0.00 -0.220 NA BRANCH 3 9 ATOM 9 N LIG 1 -3.341 -3.849 5.093 0.00 0.00 -0.205 N ATOM 10 H LIG 1 -3.434 -4.186 6.059 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -3.539 -2.418 4.893 0.00 0.00 +0.134 C BRANCH 11 12 ATOM 12 C LIG 1 -3.962 -1.746 6.237 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -3.644 -0.409 6.478 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -4.021 0.192 7.678 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -4.717 -0.543 8.639 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.035 -1.880 8.398 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -4.657 -2.481 7.197 0.00 0.00 -0.002 A ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 C LIG 1 -2.163 -1.923 4.348 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -1.181 -1.481 5.235 0.00 0.00 -0.002 A ATOM 20 C LIG 1 0.049 -1.038 4.749 0.00 0.00 -0.000 A ATOM 21 C LIG 1 0.296 -1.035 3.376 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.686 -1.476 2.489 0.00 0.00 -0.000 A ATOM 23 C LIG 1 -1.916 -1.920 2.976 0.00 0.00 -0.002 A ENDBRANCH 11 18 BRANCH 11 27 ATOM 24 C LIG 1 -6.853 -1.750 2.155 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.828 -2.893 2.953 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -5.766 -3.107 3.831 0.00 0.00 -0.002 A ATOM 27 C LIG 1 -4.728 -2.178 3.911 0.00 0.00 +0.003 A ATOM 28 C LIG 1 -4.754 -1.035 3.112 0.00 0.00 -0.002 A ATOM 29 C LIG 1 -5.816 -0.821 2.234 0.00 0.00 -0.000 A ENDBRANCH 11 27 ENDBRANCH 9 11 ENDBRANCH 3 9 ENDBRANCH 1 7 BRANCH 1 30 ATOM 30 C LIG 1 -2.515 -4.102 -0.021 0.00 0.00 +0.288 C ATOM 31 O LIG 1 -1.509 -3.417 -0.112 0.00 0.00 -0.267 OA ATOM 32 N LIG 1 -3.792 -3.846 -0.436 0.00 0.00 -0.190 N ATOM 33 H LIG 1 -4.526 -4.524 -0.299 0.00 0.00 +0.000 HD BRANCH 32 34 ATOM 34 C LIG 1 -4.160 -2.601 -1.106 0.00 0.00 +0.201 C ATOM 35 C LIG 1 -3.697 -2.511 -2.577 0.00 0.00 +0.157 C ATOM 36 S LIG 1 -2.774 -1.028 -3.039 0.00 0.00 -0.114 S ATOM 37 C LIG 1 -3.206 -1.177 -4.807 0.00 0.00 +0.084 C ATOM 38 C LIG 1 -4.683 -1.453 -5.077 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -5.532 -1.943 -4.142 0.00 0.00 +0.125 C ATOM 40 N LIG 1 -5.096 -2.311 -2.910 0.00 0.00 -0.242 N ATOM 41 C LIG 1 -5.601 -2.598 -1.692 0.00 0.00 +0.253 C ATOM 42 O LIG 1 -6.721 -2.720 -1.252 0.00 0.00 -0.273 OA BRANCH 38 43 ATOM 43 C LIG 1 -5.076 -1.100 -6.492 0.00 0.00 +0.119 C ATOM 44 CL LIG 1 -5.605 0.577 -6.462 0.00 0.00 -0.109 Cl ENDBRANCH 38 43 BRANCH 39 45 ATOM 45 C LIG 1 -6.978 -2.039 -4.394 0.00 0.00 +0.355 C ATOM 46 O LIG 1 -7.680 -1.077 -4.649 0.00 0.00 -0.243 OA BRANCH 45 47 ATOM 47 O LIG 1 -7.346 -3.340 -4.292 0.00 0.00 -0.440 OA BRANCH 47 48 ATOM 48 C LIG 1 -8.736 -3.598 -4.513 0.00 0.00 +0.235 C BRANCH 48 49 ATOM 49 C LIG 1 -8.991 -5.069 -4.368 0.00 0.00 +0.021 A ATOM 50 C LIG 1 -9.619 -5.558 -3.223 0.00 0.00 +0.002 A ATOM 51 C LIG 1 -9.857 -6.926 -3.087 0.00 0.00 +0.037 A ATOM 52 C LIG 1 -9.465 -7.805 -4.097 0.00 0.00 +0.139 A ATOM 53 C LIG 1 -8.836 -7.316 -5.242 0.00 0.00 +0.037 A ATOM 54 C LIG 1 -8.599 -5.948 -5.378 0.00 0.00 +0.002 A BRANCH 52 55 ATOM 55 O LIG 1 -9.697 -9.139 -3.966 0.00 0.00 -0.471 OA ATOM 56 C LIG 1 -9.272 -9.981 -5.037 0.00 0.00 +0.253 C ENDBRANCH 52 55 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 39 45 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 2 57 ATOM 57 O LIG 1 -1.975 -6.198 -1.421 0.00 0.00 -0.372 OA BRANCH 57 58 ATOM 58 C LIG 1 -1.682 -7.401 -2.114 0.00 0.00 +0.217 C BRANCH 58 59 ATOM 59 C LIG 1 -0.719 -8.236 -1.255 0.00 0.00 +0.024 A ATOM 60 C LIG 1 0.198 -7.600 -0.418 0.00 0.00 -0.000 A ATOM 61 C LIG 1 1.072 -8.357 0.362 0.00 0.00 -0.000 A ATOM 62 C LIG 1 1.029 -9.750 0.305 0.00 0.00 +0.000 A ATOM 63 C LIG 1 0.113 -10.386 -0.531 0.00 0.00 -0.000 A ATOM 64 C LIG 1 -0.762 -9.629 -1.312 0.00 0.00 -0.000 A ENDBRANCH 58 59 BRANCH 58 65 ATOM 65 C LIG 1 -3.056 -7.994 -2.454 0.00 0.00 +0.024 A ATOM 66 C LIG 1 -3.689 -7.647 -3.648 0.00 0.00 -0.000 A ATOM 67 C LIG 1 -4.938 -8.185 -3.958 0.00 0.00 -0.000 A ATOM 68 C LIG 1 -5.555 -9.069 -3.073 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -4.923 -9.416 -1.879 0.00 0.00 -0.000 A ATOM 70 C LIG 1 -3.674 -8.878 -1.570 0.00 0.00 -0.000 A ENDBRANCH 58 65 BRANCH 58 71 ATOM 71 C LIG 1 -0.880 -7.159 -3.398 0.00 0.00 +0.024 A ATOM 72 C LIG 1 -0.584 -5.856 -3.799 0.00 0.00 -0.000 A ATOM 73 C LIG 1 0.145 -5.635 -4.967 0.00 0.00 -0.000 A ATOM 74 C LIG 1 0.579 -6.716 -5.734 0.00 0.00 +0.000 A ATOM 75 C LIG 1 0.283 -8.019 -5.333 0.00 0.00 -0.000 A ATOM 76 C LIG 1 -0.447 -8.240 -4.165 0.00 0.00 -0.000 A ENDBRANCH 58 71 ENDBRANCH 57 58 ENDBRANCH 2 57 TORSDOF 19 ENDMDL MODEL 4551 REMARK Name = DCSD005415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.483 -2.553 -3.455 0.00 0.00 +0.059 A ATOM 2 S LIG 1 -3.601 -3.222 -4.570 0.00 0.00 -0.048 S ATOM 3 C LIG 1 -3.527 -4.708 -3.714 0.00 0.00 +0.201 A ATOM 4 N LIG 1 -2.734 -4.741 -2.666 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 -2.136 -3.504 -2.519 0.00 0.00 +0.117 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 -4.271 -5.761 -4.144 0.00 0.00 -0.100 N ATOM 7 H LIG 1 -4.841 -5.706 -4.995 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 -4.220 -6.679 -3.689 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 -1.196 -3.264 -1.426 0.00 0.00 +0.217 C ATOM 10 N LIG 1 -0.636 -2.100 -1.297 0.00 0.00 -0.075 NA BRANCH 9 11 ATOM 11 C LIG 1 -0.868 -4.345 -0.447 0.00 0.00 +0.410 C ATOM 12 O LIG 1 -1.614 -4.389 0.572 0.00 0.00 -0.239 OA ATOM 13 O LIG 1 0.115 -5.074 -0.764 0.00 0.00 -0.239 OA ENDBRANCH 9 11 BRANCH 10 14 ATOM 14 O LIG 1 0.233 -2.049 -0.198 0.00 0.00 -0.377 OA BRANCH 14 15 ATOM 15 C LIG 1 0.793 -0.747 -0.140 0.00 0.00 +0.239 C ATOM 16 C LIG 1 1.737 -0.668 1.042 0.00 0.00 +0.054 C ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 5 9 TORSDOF 5 ENDMDL MODEL 4552 REMARK Name = DCSD005417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.271 -1.200 -1.871 0.00 0.00 +0.044 A ATOM 2 C LIG 1 1.485 -1.221 -1.064 0.00 0.00 +0.196 A ATOM 3 C LIG 1 1.541 -0.620 0.136 0.00 0.00 +0.044 A ATOM 4 C LIG 1 0.375 0.049 0.614 0.00 0.00 +0.022 A ATOM 5 C LIG 1 -0.875 0.099 -0.161 0.00 0.00 +0.082 A ATOM 6 N LIG 1 -1.878 0.738 0.364 0.00 0.00 -0.239 NA ATOM 7 C LIG 1 -1.341 1.202 1.665 0.00 0.00 +0.157 C ATOM 8 C LIG 1 0.073 0.730 1.716 0.00 0.00 +0.027 C ATOM 9 C LIG 1 -0.858 -0.587 -1.475 0.00 0.00 +0.022 A ENDROOT BRANCH 2 10 ATOM 10 O LIG 1 2.543 -1.896 -1.626 0.00 0.00 -0.287 OA ATOM 11 H LIG 1 3.305 -1.866 -1.037 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 7 12 ATOM 12 C LIG 1 -1.367 2.693 1.658 0.00 0.00 +0.359 C ATOM 13 O LIG 1 -1.274 3.376 0.647 0.00 0.00 -0.243 OA BRANCH 12 14 ATOM 14 O LIG 1 -1.508 3.153 2.934 0.00 0.00 -0.444 OA BRANCH 14 15 ATOM 15 C LIG 1 -1.547 4.576 3.074 0.00 0.00 +0.209 C ATOM 16 C LIG 1 -1.706 4.924 4.539 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 7 12 TORSDOF 4 ENDMDL MODEL 4553 REMARK Name = DCSD005418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.217 -10.058 0.000 0.00 0.00 -0.030 C ATOM 2 C LIG 1 -4.596 -9.704 0.000 0.00 0.00 +0.031 C ATOM 3 C LIG 1 -3.825 -9.625 0.000 0.00 0.00 +0.093 C ATOM 4 C LIG 1 -3.625 -10.246 0.000 0.00 0.00 +0.093 C ATOM 5 C LIG 1 -4.296 -10.633 0.000 0.00 0.00 +0.031 C ATOM 6 C LIG 1 -2.958 -10.246 0.000 0.00 0.00 +0.264 C ATOM 7 O LIG 1 -2.147 -11.263 -0.171 0.00 0.00 -0.272 OA ATOM 8 N LIG 1 -2.754 -9.625 0.000 0.00 0.00 -0.062 N ATOM 9 C LIG 1 -3.292 -9.238 0.000 0.00 0.00 +0.264 C ATOM 10 O LIG 1 -3.234 -7.937 -0.177 0.00 0.00 -0.272 OA ATOM 11 C LIG 1 -4.804 -10.296 0.000 0.00 0.00 +0.010 C ATOM 12 C LIG 1 -4.983 -10.738 0.000 0.00 0.00 -0.030 C ENDROOT BRANCH 8 13 ATOM 13 O LIG 1 -1.372 -9.171 -0.048 0.00 0.00 -0.337 OA BRANCH 13 14 ATOM 14 C LIG 1 -0.898 -8.983 1.200 0.00 0.00 +0.341 C ATOM 15 O LIG 1 -1.479 -9.149 2.264 0.00 0.00 -0.248 OA ATOM 16 C LIG 1 0.522 -8.517 1.085 0.00 0.00 +0.123 C ENDBRANCH 13 14 ENDBRANCH 8 13 TORSDOF 2 ENDMDL MODEL 4554 REMARK Name = DCSD005419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.773 2.020 9.206 0.00 0.00 +0.134 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.522 2.262 5.842 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -2.394 1.446 5.763 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -1.512 1.369 6.842 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -1.760 2.107 7.999 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -2.889 2.922 8.078 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -3.770 3.000 7.000 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -0.603 3.366 9.977 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -0.313 3.355 11.341 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -0.162 4.558 12.032 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -0.300 5.771 11.358 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.591 5.782 9.994 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -0.742 4.579 9.303 0.00 0.00 -0.002 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 -1.297 0.848 10.094 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -2.219 1.102 11.110 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -2.688 0.056 11.904 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -2.234 -1.245 11.683 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -1.313 -1.499 10.667 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -0.844 -0.453 9.873 0.00 0.00 -0.002 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 N LIG 1 0.572 1.720 8.727 0.00 0.00 -0.206 N ATOM 21 H LIG 1 0.992 0.853 9.082 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 C LIG 1 1.277 2.501 7.867 0.00 0.00 +0.180 A ATOM 23 S LIG 1 2.854 2.017 7.394 0.00 0.00 -0.050 S ATOM 24 C LIG 1 2.966 3.424 6.419 0.00 0.00 +0.059 A ATOM 25 C LIG 1 1.802 4.155 6.526 0.00 0.00 +0.117 A ATOM 26 N LIG 1 0.832 3.627 7.355 0.00 0.00 -0.221 NA BRANCH 25 27 ATOM 27 C LIG 1 1.567 5.417 5.825 0.00 0.00 +0.217 C ATOM 28 N LIG 1 2.350 6.430 6.037 0.00 0.00 -0.075 NA BRANCH 27 29 ATOM 29 C LIG 1 0.432 5.559 4.863 0.00 0.00 +0.410 C ATOM 30 O LIG 1 0.330 6.696 4.321 0.00 0.00 -0.239 OA ATOM 31 O LIG 1 -0.279 4.524 4.718 0.00 0.00 -0.239 OA ENDBRANCH 27 29 BRANCH 28 32 ATOM 32 O LIG 1 3.359 6.132 6.963 0.00 0.00 -0.381 OA BRANCH 32 33 ATOM 33 C LIG 1 3.693 7.332 7.649 0.00 0.00 +0.196 C ATOM 34 C LIG 1 2.784 7.525 8.852 0.00 0.00 +0.046 C ATOM 35 C LIG 1 3.350 6.575 9.905 0.00 0.00 +0.004 C ATOM 36 C LIG 1 4.825 6.383 9.554 0.00 0.00 +0.004 C ATOM 37 C LIG 1 5.070 7.188 8.278 0.00 0.00 +0.046 C ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 25 27 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 9 ENDMDL MODEL 4555 REMARK Name = DCSD005420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.851 1.554 -0.728 0.00 0.00 +0.002 C ATOM 2 C LIG 1 2.146 1.089 0.617 0.00 0.00 +0.000 C ATOM 3 C LIG 1 1.546 -0.002 1.125 0.00 0.00 +0.002 C ATOM 4 C LIG 1 0.598 -0.789 0.283 0.00 0.00 +0.019 C ATOM 5 C LIG 1 -0.069 0.161 -0.706 0.00 0.00 +0.082 C ATOM 6 N LIG 1 -1.360 0.065 -0.802 0.00 0.00 -0.239 NA ATOM 7 CA LIG 1 -1.695 -0.803 0.203 0.00 0.00 +0.161 C ATOM 8 C LIG 1 -0.664 -1.274 0.907 0.00 0.00 +0.027 C ATOM 9 C LIG 1 0.775 1.141 -1.416 0.00 0.00 +0.019 C ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -3.128 -1.143 0.517 0.00 0.00 +0.405 C ATOM 11 OXT LIG 1 -3.992 -0.616 -0.245 0.00 0.00 -0.239 OA ATOM 12 O LIG 1 -3.300 -1.915 1.506 0.00 0.00 -0.239 OA ENDBRANCH 7 10 TORSDOF 1 ENDMDL MODEL 4556 REMARK Name = DCSD005421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.724 4.430 -5.358 0.00 0.00 +0.000 A ATOM 2 S LIG 1 -1.317 3.765 -6.824 0.00 0.00 +0.000 S ATOM 3 C LIG 1 -1.485 2.249 -6.040 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -1.081 2.360 -4.727 0.00 0.00 +0.000 A ATOM 5 N LIG 1 -0.643 3.610 -4.334 0.00 0.00 +0.000 NA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -1.096 1.234 -3.758 0.00 0.00 +0.000 C ATOM 7 O LIG 1 -1.469 0.125 -4.133 0.00 0.00 +0.000 OA ATOM 8 N LIG 1 -0.653 1.532 -2.481 0.00 0.00 +0.000 N ATOM 9 H LIG 1 -0.300 2.456 -2.260 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 -0.586 0.536 -1.433 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 0.561 0.827 -0.489 0.00 0.00 +0.000 A ATOM 12 S LIG 1 0.528 2.249 0.465 0.00 0.00 +0.000 S ATOM 13 C LIG 1 2.035 1.866 1.184 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.549 0.681 0.706 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.696 0.079 -0.263 0.00 0.00 +0.000 A BRANCH 13 16 ATOM 16 C LIG 1 2.586 2.756 2.154 0.00 0.00 +0.000 C ATOM 17 O LIG 1 2.058 3.825 2.543 0.00 0.00 +0.000 OA BRANCH 16 18 ATOM 18 O LIG 1 3.797 2.320 2.647 0.00 0.00 +0.000 OA ATOM 19 C LIG 1 4.451 3.128 3.630 0.00 0.00 +0.000 C ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -1.928 0.424 -0.705 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 O LIG 1 -2.836 -0.315 -1.509 0.00 0.00 +0.000 OA BRANCH 21 22 ATOM 22 SI LIG 1 -4.396 -0.595 -0.957 0.00 0.00 +0.000 Si ATOM 23 C LIG 1 -4.383 -1.538 0.671 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -5.275 1.047 -0.670 0.00 0.00 +0.000 C BRANCH 22 25 ATOM 25 C LIG 1 -5.395 -1.578 -2.211 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -6.821 -1.832 -1.673 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -4.716 -2.939 -2.484 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -5.497 -0.798 -3.540 0.00 0.00 +0.000 C ENDBRANCH 22 25 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 4 6 BRANCH 1 30 ATOM 29 N LIG 1 0.107 6.329 -4.182 0.00 0.00 +0.000 NA ATOM 30 C LIG 1 -0.346 5.801 -5.287 0.00 0.00 +0.000 C BRANCH 29 31 ATOM 31 O LIG 1 0.400 7.684 -4.392 0.00 0.00 +0.000 OA BRANCH 31 32 ATOM 32 C LIG 1 0.889 8.223 -3.173 0.00 0.00 +0.000 C BRANCH 32 36 ATOM 33 C LIG 1 1.800 12.407 -3.798 0.00 0.00 +0.000 A ATOM 34 C LIG 1 1.324 11.631 -4.855 0.00 0.00 +0.000 A ATOM 35 C LIG 1 1.031 10.282 -4.654 0.00 0.00 +0.000 A ATOM 36 C LIG 1 1.213 9.710 -3.395 0.00 0.00 +0.000 A ATOM 37 C LIG 1 1.688 10.486 -2.337 0.00 0.00 +0.000 A ATOM 38 C LIG 1 1.981 11.834 -2.539 0.00 0.00 +0.000 A ENDBRANCH 32 36 BRANCH 32 39 ATOM 39 C LIG 1 2.244 7.630 -2.770 0.00 0.00 +0.000 A ATOM 40 C LIG 1 3.106 7.133 -3.748 0.00 0.00 +0.000 A ATOM 41 C LIG 1 4.338 6.592 -3.382 0.00 0.00 +0.000 A ATOM 42 C LIG 1 4.709 6.548 -2.038 0.00 0.00 +0.000 A ATOM 43 C LIG 1 3.847 7.045 -1.060 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.614 7.586 -1.426 0.00 0.00 +0.000 A ENDBRANCH 32 39 BRANCH 32 45 ATOM 45 C LIG 1 -0.179 7.856 -2.134 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -0.095 6.646 -1.446 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -1.065 6.311 -0.502 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -2.119 7.187 -0.245 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -2.204 8.398 -0.932 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -1.233 8.732 -1.877 0.00 0.00 +0.000 A ENDBRANCH 32 45 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 1 30 TORSDOF 15 ENDMDL MODEL 4557 REMARK Name = DCSD005422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.610 3.789 -2.226 0.00 0.00 +0.133 A ATOM 2 S LIG 1 6.604 5.054 -1.648 0.00 0.00 -0.064 S ATOM 3 C LIG 1 5.579 3.879 -0.934 0.00 0.00 +0.061 A ATOM 4 C LIG 1 6.076 2.618 -1.185 0.00 0.00 +0.143 A ATOM 5 N LIG 1 7.240 2.564 -1.927 0.00 0.00 -0.232 NA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 5.433 1.366 -0.710 0.00 0.00 +0.283 C ATOM 7 O LIG 1 4.387 1.434 -0.070 0.00 0.00 -0.267 OA ATOM 8 N LIG 1 6.074 0.189 -1.059 0.00 0.00 -0.195 N ATOM 9 H LIG 1 6.902 0.207 -1.643 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 5.558 -1.112 -0.691 0.00 0.00 +0.153 C BRANCH 10 11 ATOM 11 C LIG 1 5.902 -2.143 -1.745 0.00 0.00 +0.030 A ATOM 12 S LIG 1 7.394 -2.033 -2.577 0.00 0.00 -0.083 S ATOM 13 C LIG 1 7.045 -3.432 -3.500 0.00 0.00 +0.105 A ATOM 14 C LIG 1 5.818 -3.970 -3.179 0.00 0.00 +0.013 A ATOM 15 C LIG 1 5.155 -3.223 -2.163 0.00 0.00 +0.005 A BRANCH 13 16 ATOM 16 C LIG 1 7.999 -3.887 -4.458 0.00 0.00 +0.347 C ATOM 17 O LIG 1 9.104 -3.345 -4.699 0.00 0.00 -0.244 OA BRANCH 16 18 ATOM 18 O LIG 1 7.585 -5.022 -5.122 0.00 0.00 -0.441 OA ATOM 19 C LIG 1 8.460 -5.577 -6.111 0.00 0.00 +0.256 C ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 6.049 -1.514 0.702 0.00 0.00 +0.171 C BRANCH 20 21 ATOM 21 O LIG 1 7.464 -1.629 0.685 0.00 0.00 -0.328 OA BRANCH 21 22 ATOM 22 C LIG 1 7.970 -2.014 1.960 0.00 0.00 +0.235 C ATOM 23 O LIG 1 7.766 -3.402 2.234 0.00 0.00 -0.331 OA ATOM 24 C LIG 1 8.481 -4.265 1.350 0.00 0.00 +0.145 C ATOM 25 C LIG 1 9.981 -4.019 1.434 0.00 0.00 +0.032 C ATOM 26 C LIG 1 10.302 -2.555 1.163 0.00 0.00 +0.008 C ATOM 27 C LIG 1 9.452 -1.652 2.054 0.00 0.00 +0.061 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 4 6 BRANCH 1 29 ATOM 28 N LIG 1 9.557 3.139 -3.438 0.00 0.00 -0.078 NA ATOM 29 C LIG 1 8.777 4.085 -2.988 0.00 0.00 +0.166 C BRANCH 28 30 ATOM 30 O LIG 1 10.623 3.705 -4.149 0.00 0.00 -0.372 OA BRANCH 30 31 ATOM 31 C LIG 1 11.448 2.651 -4.622 0.00 0.00 +0.217 C BRANCH 31 35 ATOM 32 C LIG 1 14.749 4.378 -6.822 0.00 0.00 +0.000 A ATOM 33 C LIG 1 13.770 5.205 -6.271 0.00 0.00 -0.000 A ATOM 34 C LIG 1 12.706 4.648 -5.562 0.00 0.00 -0.000 A ATOM 35 C LIG 1 12.621 3.264 -5.403 0.00 0.00 +0.024 A ATOM 36 C LIG 1 13.601 2.438 -5.954 0.00 0.00 -0.000 A ATOM 37 C LIG 1 14.665 2.995 -6.664 0.00 0.00 -0.000 A ENDBRANCH 31 35 BRANCH 31 38 ATOM 38 C LIG 1 10.747 1.783 -5.672 0.00 0.00 +0.024 A ATOM 39 C LIG 1 9.731 2.326 -6.459 0.00 0.00 -0.000 A ATOM 40 C LIG 1 9.092 1.536 -7.416 0.00 0.00 -0.000 A ATOM 41 C LIG 1 9.469 0.204 -7.585 0.00 0.00 +0.000 A ATOM 42 C LIG 1 10.485 -0.339 -6.797 0.00 0.00 -0.000 A ATOM 43 C LIG 1 11.124 0.451 -5.841 0.00 0.00 -0.000 A ENDBRANCH 31 38 BRANCH 31 44 ATOM 44 C LIG 1 11.761 1.818 -3.372 0.00 0.00 +0.024 A ATOM 45 C LIG 1 10.914 0.774 -3.000 0.00 0.00 -0.000 A ATOM 46 C LIG 1 11.198 0.016 -1.864 0.00 0.00 -0.000 A ATOM 47 C LIG 1 12.329 0.302 -1.099 0.00 0.00 +0.000 A ATOM 48 C LIG 1 13.176 1.346 -1.471 0.00 0.00 -0.000 A ATOM 49 C LIG 1 12.892 2.104 -2.607 0.00 0.00 -0.000 A ENDBRANCH 31 44 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 1 29 TORSDOF 14 ENDMDL MODEL 4558 REMARK Name = DCSD005423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.393 -2.356 -0.533 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.251 -3.089 0.650 0.00 0.00 +0.110 A ATOM 3 C LIG 1 3.063 -4.298 0.858 0.00 0.00 +0.346 C ATOM 4 O LIG 1 2.887 -4.891 2.061 0.00 0.00 -0.417 OA ATOM 5 C LIG 1 2.231 -4.192 3.142 0.00 0.00 +0.273 C ATOM 6 O LIG 1 1.121 -3.368 2.772 0.00 0.00 -0.448 OA ATOM 7 C LIG 1 3.268 -3.360 3.905 0.00 0.00 +0.091 C ATOM 8 C LIG 1 1.671 -5.275 4.066 0.00 0.00 +0.091 C ATOM 9 O LIG 1 3.803 -4.749 -0.004 0.00 0.00 -0.245 OA ATOM 10 C LIG 1 1.310 -2.702 1.598 0.00 0.00 +0.148 A ATOM 11 C LIG 1 0.491 -1.596 1.360 0.00 0.00 +0.033 A ATOM 12 C LIG 1 0.632 -0.864 0.182 0.00 0.00 -0.019 A ATOM 13 C LIG 1 -0.236 0.322 -0.069 0.00 0.00 +0.031 C ATOM 14 C LIG 1 1.586 -1.242 -0.762 0.00 0.00 -0.004 A ENDROOT TORSDOF 0 ENDMDL MODEL 4559 REMARK Name = DCSD005424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.018 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.082 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.239 NA ATOM 6 CA LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.161 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.026 A ATOM 8 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.002 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -6.139 2.879 -1.462 0.00 0.00 +0.405 C ATOM 12 OXT LIG 1 -6.817 3.924 -1.786 0.00 0.00 -0.239 OA ATOM 13 O LIG 1 -6.685 1.728 -1.276 0.00 0.00 -0.239 OA ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 4560 REMARK Name = DCSD005425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.566 0.402 0.727 0.00 0.00 +0.000 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.112 -0.218 2.671 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -1.105 0.085 2.121 0.00 0.00 +0.000 A ATOM 4 O LIG 1 -2.057 0.083 3.089 0.00 0.00 +0.000 OA ATOM 5 N LIG 1 -1.470 -0.226 4.310 0.00 0.00 +0.000 NA ATOM 6 C LIG 1 -0.174 -0.401 4.035 0.00 0.00 +0.000 A BRANCH 6 7 ATOM 7 C LIG 1 0.867 -0.760 5.093 0.00 0.00 +0.000 C ATOM 8 O LIG 1 2.056 -0.896 4.691 0.00 0.00 +0.000 OA ATOM 9 O LIG 1 0.448 -0.890 6.277 0.00 0.00 +0.000 OA ENDBRANCH 6 7 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 -1.231 1.829 0.303 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 O LIG 1 0.177 2.013 0.309 0.00 0.00 +0.000 OA BRANCH 11 12 ATOM 12 SI LIG 1 0.822 3.501 -0.120 0.00 0.00 +0.000 Si ATOM 13 C LIG 1 0.325 3.979 -1.871 0.00 0.00 +0.000 C ATOM 14 C LIG 1 0.184 4.834 1.049 0.00 0.00 +0.000 C BRANCH 12 15 ATOM 15 C LIG 1 2.700 3.486 -0.014 0.00 0.00 +0.000 C ATOM 16 C LIG 1 3.268 4.862 -0.426 0.00 0.00 +0.000 C ATOM 17 C LIG 1 3.278 2.407 -0.957 0.00 0.00 +0.000 C ATOM 18 C LIG 1 3.149 3.175 1.431 0.00 0.00 +0.000 C ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 4561 REMARK Name = DCSD005426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.041 -2.041 6.658 0.00 0.00 +0.075 A ATOM 2 C LIG 1 -2.528 -2.209 5.360 0.00 0.00 +0.199 A ATOM 3 N LIG 1 -3.059 -3.265 4.738 0.00 0.00 -0.060 NA ATOM 4 O LIG 1 -3.951 -3.812 5.653 0.00 0.00 -0.356 OA ATOM 5 C LIG 1 -3.931 -3.074 6.792 0.00 0.00 +0.159 A ENDROOT BRANCH 2 6 ATOM 6 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.120 N ATOM 7 H LIG 1 -1.230 -0.595 5.338 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.427 C ATOM 9 O LIG 1 -1.248 -2.304 2.643 0.00 0.00 -0.224 OA BRANCH 8 10 ATOM 10 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 0.560 -0.398 2.071 0.00 0.00 +0.138 C ATOM 12 C LIG 1 1.350 -1.693 1.891 0.00 0.00 +0.044 C ATOM 13 C LIG 1 1.500 0.806 2.093 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -0.489 -0.242 0.971 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 2 6 BRANCH 5 15 ATOM 15 C LIG 1 -4.822 -3.514 7.874 0.00 0.00 +0.103 C BRANCH 15 16 ATOM 16 C LIG 1 -6.299 -3.138 7.660 0.00 0.00 +0.190 C BRANCH 16 17 ATOM 17 O LIG 1 -6.413 -1.725 7.539 0.00 0.00 -0.220 OA ATOM 18 H LIG 1 -7.354 -1.531 7.407 0.00 0.00 +0.000 HD ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 6 ENDMDL MODEL 4562 REMARK Name = DCSD005427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.212 3.486 0.822 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -3.617 2.479 -0.054 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -2.669 1.792 -0.812 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.317 2.112 -0.695 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -0.912 3.120 0.181 0.00 0.00 -0.019 A ATOM 6 C LIG 1 -1.860 3.807 0.939 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -5.027 2.144 -0.177 0.00 0.00 +0.283 C ATOM 8 O LIG 1 -5.813 2.354 0.764 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 -5.440 1.602 -1.398 0.00 0.00 -0.097 N ATOM 10 H LIG 1 -4.823 1.462 -2.192 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 N LIG 1 -6.785 1.268 -1.609 0.00 0.00 -0.131 N ATOM 12 C LIG 1 -7.146 -0.057 -1.313 0.00 0.00 +0.426 C ATOM 13 O LIG 1 -8.265 -0.549 -1.427 0.00 0.00 -0.224 OA BRANCH 11 14 ATOM 14 C LIG 1 -7.738 2.225 -2.097 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -7.326 3.255 -2.937 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -8.284 4.152 -3.381 0.00 0.00 +0.100 A ATOM 17 N LIG 1 -9.593 4.088 -3.048 0.00 0.00 -0.242 NA ATOM 18 C LIG 1 -9.956 3.074 -2.231 0.00 0.00 +0.100 A ATOM 19 C LIG 1 -9.076 2.126 -1.733 0.00 0.00 +0.037 A ENDBRANCH 11 14 BRANCH 12 20 ATOM 20 O LIG 1 -6.077 -0.789 -0.845 0.00 0.00 -0.441 OA BRANCH 20 21 ATOM 21 C LIG 1 -6.344 -2.154 -0.500 0.00 0.00 +0.138 C ATOM 22 C LIG 1 -7.390 -2.178 0.613 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -5.032 -2.771 -0.018 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -6.854 -2.880 -1.744 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 25 ATOM 25 C LIG 1 0.551 3.468 0.307 0.00 0.00 +0.073 C BRANCH 25 26 ATOM 26 C LIG 1 1.265 2.656 1.385 0.00 0.00 +0.225 C BRANCH 26 27 ATOM 27 N LIG 1 1.237 1.219 1.117 0.00 0.00 -0.095 N ATOM 28 H LIG 1 0.779 0.884 0.272 0.00 0.00 +0.000 HD BRANCH 27 29 ATOM 29 C LIG 1 1.817 0.276 1.978 0.00 0.00 +0.455 C ATOM 30 N LIG 1 1.759 -1.098 1.670 0.00 0.00 +0.039 N ATOM 31 H LIG 1 2.196 -1.741 2.329 0.00 0.00 +0.000 HD ATOM 32 C LIG 1 1.152 -1.723 0.524 0.00 0.00 +0.504 C ATOM 33 O LIG 1 0.583 -1.109 -0.368 0.00 0.00 -0.206 OA BRANCH 29 34 ATOM 34 N LIG 1 2.459 0.704 3.154 0.00 0.00 +0.039 N ATOM 35 H LIG 1 2.473 1.708 3.330 0.00 0.00 +0.000 HD ATOM 36 C LIG 1 3.108 -0.101 4.155 0.00 0.00 +0.504 C ATOM 37 O LIG 1 3.187 -1.321 4.106 0.00 0.00 -0.206 OA BRANCH 36 38 ATOM 38 O LIG 1 3.612 0.689 5.146 0.00 0.00 -0.428 OA BRANCH 38 39 ATOM 39 C LIG 1 4.285 -0.001 6.205 0.00 0.00 +0.139 C ATOM 40 C LIG 1 3.293 -0.951 6.874 0.00 0.00 +0.044 C ATOM 41 C LIG 1 4.776 1.050 7.199 0.00 0.00 +0.044 C ATOM 42 C LIG 1 5.463 -0.772 5.612 0.00 0.00 +0.044 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 29 34 BRANCH 32 43 ATOM 43 O LIG 1 1.306 -3.077 0.585 0.00 0.00 -0.428 OA BRANCH 43 44 ATOM 44 C LIG 1 0.742 -3.813 -0.506 0.00 0.00 +0.139 C ATOM 45 C LIG 1 -0.763 -3.552 -0.541 0.00 0.00 +0.044 C ATOM 46 C LIG 1 1.025 -5.293 -0.257 0.00 0.00 +0.044 C ATOM 47 C LIG 1 1.406 -3.348 -1.801 0.00 0.00 +0.044 C ENDBRANCH 43 44 ENDBRANCH 32 43 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 5 25 TORSDOF 14 ENDMDL MODEL 4563 REMARK Name = DCSD005428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.120 N ATOM 2 H LIG 1 -1.230 -0.595 5.338 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.427 C ATOM 4 O LIG 1 -1.248 -2.304 2.643 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -3.042 -2.042 6.658 0.00 0.00 +0.080 A ATOM 6 C LIG 1 -2.528 -2.209 5.360 0.00 0.00 +0.199 A ATOM 7 N LIG 1 -3.058 -3.266 4.737 0.00 0.00 -0.060 NA ATOM 8 O LIG 1 -3.950 -3.812 5.652 0.00 0.00 -0.352 OA ATOM 9 C LIG 1 -3.931 -3.075 6.792 0.00 0.00 +0.178 A BRANCH 9 10 ATOM 10 C LIG 1 -4.736 -3.386 7.910 0.00 0.00 +0.040 C ATOM 11 C LIG 1 -5.574 -4.441 7.996 0.00 0.00 +0.003 C ENDBRANCH 9 10 ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 0.560 -0.398 2.071 0.00 0.00 +0.138 C ATOM 14 C LIG 1 1.350 -1.693 1.891 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.500 0.806 2.093 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -0.489 -0.242 0.971 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 4564 REMARK Name = DCSD005429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.632 -0.864 0.182 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.491 -1.596 1.360 0.00 0.00 +0.034 A ATOM 3 C LIG 1 1.310 -2.702 1.598 0.00 0.00 +0.148 A ATOM 4 O LIG 1 1.121 -3.368 2.772 0.00 0.00 -0.448 OA ATOM 5 C LIG 1 2.231 -4.192 3.142 0.00 0.00 +0.273 C ATOM 6 O LIG 1 2.887 -4.891 2.061 0.00 0.00 -0.417 OA ATOM 7 C LIG 1 3.063 -4.298 0.858 0.00 0.00 +0.346 C ATOM 8 O LIG 1 3.803 -4.749 -0.004 0.00 0.00 -0.245 OA ATOM 9 C LIG 1 3.268 -3.360 3.905 0.00 0.00 +0.091 C ATOM 10 C LIG 1 1.671 -5.275 4.066 0.00 0.00 +0.091 C ATOM 11 C LIG 1 2.251 -3.089 0.650 0.00 0.00 +0.110 A ATOM 12 C LIG 1 2.393 -2.356 -0.533 0.00 0.00 +0.009 A ATOM 13 C LIG 1 1.586 -1.242 -0.762 0.00 0.00 -0.003 A ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 -0.236 0.322 -0.069 0.00 0.00 +0.132 C BRANCH 14 15 ATOM 15 C LIG 1 0.390 1.544 0.459 0.00 0.00 +0.078 C ATOM 16 N LIG 1 0.882 2.508 0.876 0.00 0.00 -0.196 NA ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 4565 REMARK Name = DCSD005430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.626 7.375 -1.590 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.381 7.477 -2.959 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.196 6.324 -3.722 0.00 0.00 -0.001 A ATOM 4 C LIG 1 2.256 5.069 -3.117 0.00 0.00 -0.006 A ATOM 5 C LIG 1 2.502 4.967 -1.747 0.00 0.00 -0.000 A ATOM 6 C LIG 1 2.687 6.120 -0.984 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.944 6.492 -5.143 0.00 0.00 -0.008 A ATOM 8 C LIG 1 3.010 6.526 -6.041 0.00 0.00 -0.023 A ATOM 9 C LIG 1 2.768 6.688 -7.405 0.00 0.00 -0.009 A ATOM 10 C LIG 1 1.460 6.816 -7.871 0.00 0.00 -0.023 A ATOM 11 C LIG 1 0.393 6.781 -6.973 0.00 0.00 -0.009 A ATOM 12 C LIG 1 0.635 6.619 -5.608 0.00 0.00 -0.023 A BRANCH 8 13 ATOM 13 C LIG 1 4.427 6.393 -5.581 0.00 0.00 +0.022 C ATOM 14 C LIG 1 5.116 5.145 -6.162 0.00 0.00 +0.005 C ATOM 15 C LIG 1 5.263 7.647 -5.891 0.00 0.00 +0.005 C ENDBRANCH 8 13 BRANCH 10 16 ATOM 16 C LIG 1 1.200 6.988 -9.329 0.00 0.00 +0.022 C ATOM 17 C LIG 1 1.821 8.282 -9.889 0.00 0.00 +0.005 C ATOM 18 C LIG 1 1.675 5.779 -10.159 0.00 0.00 +0.005 C ENDBRANCH 10 16 BRANCH 12 19 ATOM 19 C LIG 1 -0.535 6.589 -4.678 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -1.328 7.908 -4.692 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -1.478 5.406 -4.963 0.00 0.00 +0.005 C ENDBRANCH 12 19 ENDBRANCH 3 7 BRANCH 4 22 ATOM 22 P LIG 1 2.025 3.516 -4.042 0.00 0.00 -0.057 P BRANCH 22 23 ATOM 23 C LIG 1 3.336 2.400 -3.330 0.00 0.00 +0.021 C ATOM 24 C LIG 1 4.622 3.186 -3.048 0.00 0.00 +0.005 C ATOM 25 C LIG 1 5.724 2.277 -2.504 0.00 0.00 +0.000 C ATOM 26 C LIG 1 5.987 1.095 -3.433 0.00 0.00 +0.000 C ATOM 27 C LIG 1 4.710 0.312 -3.721 0.00 0.00 +0.000 C ATOM 28 C LIG 1 3.606 1.216 -4.268 0.00 0.00 +0.005 C ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 C LIG 1 0.547 2.771 -3.190 0.00 0.00 +0.021 C ATOM 30 C LIG 1 0.608 3.024 -1.678 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -0.576 2.381 -0.956 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -0.682 0.891 -1.266 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -0.739 0.633 -2.768 0.00 0.00 +0.000 C ATOM 34 C LIG 1 0.444 1.271 -3.495 0.00 0.00 +0.005 C ENDBRANCH 22 29 ENDBRANCH 4 22 TORSDOF 7 ENDMDL MODEL 4566 REMARK Name = DCSD005431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.997 -4.123 5.235 0.00 0.00 -0.002 A ATOM 2 C LIG 1 -4.440 -3.868 6.533 0.00 0.00 -0.011 A ATOM 3 C LIG 1 -3.928 -2.783 7.244 0.00 0.00 -0.002 A ATOM 4 C LIG 1 -2.972 -1.953 6.658 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.077 A ATOM 6 C LIG 1 -3.041 -3.294 4.649 0.00 0.00 +0.016 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.142 N ATOM 8 H LIG 1 -1.229 -0.596 5.339 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.425 C ATOM 10 O LIG 1 -1.248 -2.304 2.643 0.00 0.00 -0.224 OA BRANCH 9 11 ATOM 11 O LIG 1 -0.108 -0.446 3.333 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 0.560 -0.399 2.072 0.00 0.00 +0.138 C ATOM 13 C LIG 1 1.350 -1.694 1.891 0.00 0.00 +0.044 C ATOM 14 C LIG 1 1.501 0.805 2.094 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -0.488 -0.241 0.972 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 5 7 BRANCH 2 16 ATOM 16 C LIG 1 -5.462 -4.755 7.160 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 C LIG 1 -4.767 -5.898 7.898 0.00 0.00 +0.369 C ATOM 18 O LIG 1 -5.019 -7.055 7.457 0.00 0.00 -0.245 OA ATOM 19 O LIG 1 -4.019 -5.545 8.854 0.00 0.00 -0.245 OA ENDBRANCH 16 17 ENDBRANCH 2 16 TORSDOF 5 ENDMDL MODEL 4567 REMARK Name = DCSD005432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.072 0.025 -1.822 0.00 0.00 +0.016 A ATOM 2 C LIG 1 1.186 -0.525 -3.134 0.00 0.00 +0.113 A ATOM 3 C LIG 1 0.326 -1.461 -3.530 0.00 0.00 +0.190 A ATOM 4 O LIG 1 -0.704 -1.944 -2.708 0.00 0.00 -0.418 OA ATOM 5 C LIG 1 -0.850 -1.443 -1.439 0.00 0.00 +0.346 A ATOM 6 O LIG 1 -1.735 -1.833 -0.684 0.00 0.00 -0.244 OA ATOM 7 C LIG 1 0.107 -0.402 -1.001 0.00 0.00 +0.083 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 2.221 -0.088 -4.069 0.00 0.00 +0.344 C ATOM 9 O LIG 1 2.084 -0.089 -5.284 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 O LIG 1 3.314 0.301 -3.362 0.00 0.00 -0.441 OA ATOM 11 C LIG 1 4.422 0.759 -4.143 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 4568 REMARK Name = DCSD005433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.041 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.149 A ATOM 4 BR LIG 1 -2.238 -1.843 0.700 0.00 0.00 -0.025 Br ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.230 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.111 A ATOM 7 I LIG 1 1.095 -2.368 5.295 0.00 0.00 -0.021 I ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.028 A ENDROOT BRANCH 2 9 ATOM 9 O LIG 1 -0.025 0.125 -0.245 0.00 0.00 -0.469 OA ATOM 10 C LIG 1 0.940 1.043 -0.760 0.00 0.00 +0.253 C ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 4569 REMARK Name = DCSD005434 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.044 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.192 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.261 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.114 A ATOM 6 I LIG 1 1.096 -2.368 5.296 0.00 0.00 -0.021 I ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.028 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 -0.044 0.113 -0.245 0.00 0.00 -0.467 OA ATOM 9 C LIG 1 0.907 1.034 -0.781 0.00 0.00 +0.253 C ENDBRANCH 2 8 BRANCH 3 10 ATOM 10 O LIG 1 -1.786 -1.691 0.940 0.00 0.00 -0.454 OA ATOM 11 C LIG 1 -2.624 -2.621 1.616 0.00 0.00 +0.254 C ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 4570 REMARK Name = DCSD005436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.071 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.290 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.082 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.040 A ATOM 5 BR LIG 1 1.741 -1.107 4.565 0.00 0.00 -0.049 Br ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.003 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -0.301 0.173 -0.209 0.00 0.00 +0.031 C ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 4.019 -2.215 -0.078 0.00 0.00 +0.081 N ATOM 10 O LIG 1 4.940 -2.744 0.589 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 4.037 -2.185 -1.332 0.00 0.00 -0.576 OA ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 4571 REMARK Name = DCSD005437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.814 -6.076 1.710 0.00 0.00 +0.155 A ATOM 2 N LIG 1 3.469 -7.154 2.181 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 3.685 -7.142 3.506 0.00 0.00 +0.200 A ATOM 4 N LIG 1 3.320 -6.183 4.382 0.00 0.00 -0.224 NA ATOM 5 C LIG 1 2.668 -5.121 3.877 0.00 0.00 +0.089 A ATOM 6 C LIG 1 2.253 -4.082 4.706 0.00 0.00 +0.059 A ATOM 7 C LIG 1 1.574 -2.969 4.200 0.00 0.00 +0.174 A ATOM 8 C LIG 1 1.298 -2.880 2.841 0.00 0.00 +0.172 A ATOM 9 C LIG 1 1.701 -3.904 1.989 0.00 0.00 +0.044 A ATOM 10 C LIG 1 2.384 -5.019 2.506 0.00 0.00 +0.054 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 2.563 -6.044 0.315 0.00 0.00 -0.194 N ATOM 12 H LIG 1 1.719 -5.539 0.072 0.00 0.00 +0.000 HD BRANCH 11 14 ATOM 13 C LIG 1 2.555 -6.957 -1.930 0.00 0.00 +0.019 A ATOM 14 C LIG 1 3.254 -6.576 -0.785 0.00 0.00 +0.073 A ATOM 15 C LIG 1 4.640 -6.724 -0.732 0.00 0.00 +0.030 A ATOM 16 C LIG 1 5.327 -7.252 -1.825 0.00 0.00 +0.086 A ATOM 17 CL LIG 1 7.037 -7.434 -1.754 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 4.628 -7.633 -2.971 0.00 0.00 +0.151 A ATOM 19 F LIG 1 5.274 -8.143 -4.029 0.00 0.00 -0.203 F ATOM 20 C LIG 1 3.242 -7.485 -3.023 0.00 0.00 +0.032 A ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 7 21 ATOM 21 O LIG 1 1.188 -1.978 5.052 0.00 0.00 -0.468 OA ATOM 22 C LIG 1 2.113 -0.915 5.271 0.00 0.00 +0.253 C ENDBRANCH 7 21 BRANCH 8 23 ATOM 23 O LIG 1 0.633 -1.795 2.331 0.00 0.00 -0.472 OA BRANCH 23 24 ATOM 24 C LIG 1 1.317 -1.027 1.350 0.00 0.00 +0.207 C BRANCH 24 25 ATOM 25 C LIG 1 0.869 0.425 1.464 0.00 0.00 +0.065 C BRANCH 25 26 ATOM 26 C LIG 1 1.537 1.331 0.437 0.00 0.00 +0.076 C BRANCH 26 27 ATOM 27 N LIG 1 2.994 1.330 0.553 0.00 0.00 -0.268 NA ATOM 28 C LIG 1 3.617 1.770 -0.703 0.00 0.00 +0.105 C ATOM 29 C LIG 1 5.136 1.772 -0.553 0.00 0.00 +0.160 C ATOM 30 O LIG 1 5.529 2.624 0.523 0.00 0.00 -0.351 OA ATOM 31 C LIG 1 4.953 2.186 1.754 0.00 0.00 +0.160 C ATOM 32 C LIG 1 3.429 2.192 1.661 0.00 0.00 +0.105 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 8 23 TORSDOF 8 ENDMDL MODEL 4572 REMARK Name = DCSD005438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.268 0.892 4.793 0.00 0.00 -0.170 N ATOM 2 H LIG 1 3.974 1.373 4.249 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.395 0.102 4.005 0.00 0.00 +0.158 A ATOM 4 N LIG 1 1.411 -0.589 4.617 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 0.628 -1.313 3.795 0.00 0.00 +0.142 A ATOM 6 N LIG 1 0.733 -1.410 2.456 0.00 0.00 -0.216 NA ATOM 7 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.136 A ATOM 8 C LIG 1 -0.471 -2.090 4.435 0.00 0.00 +0.074 C ATOM 9 C LIG 1 2.608 0.087 2.642 0.00 0.00 +0.070 A BRANCH 7 10 ATOM 10 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.290 N ATOM 11 C LIG 1 1.540 -1.965 -0.186 0.00 0.00 +0.110 C ATOM 12 C LIG 1 2.259 -2.052 -1.534 0.00 0.00 +0.094 C ATOM 13 N LIG 1 2.034 -0.838 -2.329 0.00 0.00 -0.268 NA ATOM 14 C LIG 1 2.542 0.334 -1.607 0.00 0.00 +0.094 C ATOM 15 C LIG 1 1.833 0.500 -0.260 0.00 0.00 +0.110 C BRANCH 13 16 ATOM 16 C LIG 1 2.680 -0.955 -3.636 0.00 0.00 +0.108 C BRANCH 16 17 ATOM 17 C LIG 1 1.815 -1.795 -4.558 0.00 0.00 +0.199 C BRANCH 17 18 ATOM 18 O LIG 1 2.430 -1.876 -5.838 0.00 0.00 -0.219 OA ATOM 19 H LIG 1 1.848 -2.419 -6.394 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 10 ENDBRANCH 1 3 BRANCH 1 22 ATOM 20 C LIG 1 3.959 1.917 8.367 0.00 0.00 +0.106 A ATOM 21 S LIG 1 4.562 2.174 6.782 0.00 0.00 -0.045 S ATOM 22 C LIG 1 3.339 1.134 6.174 0.00 0.00 +0.185 A ATOM 23 N LIG 1 2.521 0.612 7.061 0.00 0.00 -0.221 NA ATOM 24 C LIG 1 2.878 1.062 8.317 0.00 0.00 +0.112 A BRANCH 20 27 ATOM 25 N LIG 1 4.009 2.279 10.750 0.00 0.00 -0.174 N ATOM 26 H LIG 1 3.228 1.628 10.745 0.00 0.00 +0.000 HD ATOM 27 C LIG 1 4.577 2.552 9.481 0.00 0.00 +0.277 C ATOM 28 O LIG 1 5.546 3.341 9.365 0.00 0.00 -0.267 OA BRANCH 25 33 ATOM 29 C LIG 1 5.094 3.734 14.546 0.00 0.00 +0.001 A ATOM 30 C LIG 1 4.694 4.625 13.550 0.00 0.00 +0.013 A ATOM 31 C LIG 1 4.333 4.147 12.290 0.00 0.00 +0.073 A ATOM 32 CL LIG 1 3.846 5.289 11.088 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 4.370 2.778 12.027 0.00 0.00 +0.080 A ATOM 34 C LIG 1 4.770 1.887 13.023 0.00 0.00 -0.006 A ATOM 35 C LIG 1 4.820 0.414 12.774 0.00 0.00 +0.032 C ATOM 36 C LIG 1 5.131 2.365 14.283 0.00 0.00 -0.003 A ENDBRANCH 25 33 ENDBRANCH 20 27 ENDBRANCH 1 22 TORSDOF 8 ENDMDL MODEL 4573 REMARK Name = DCSD005439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -8.269 -1.458 7.116 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -9.164 -1.857 6.128 0.00 0.00 +0.081 A ATOM 3 N LIG 1 -10.200 -2.656 6.454 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 -11.017 -2.996 5.447 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -12.197 -3.841 5.548 0.00 0.00 +0.080 A ATOM 6 N LIG 1 -12.751 -3.933 4.261 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -11.979 -3.165 3.268 0.00 0.00 +0.137 C ATOM 8 C LIG 1 -14.044 -4.739 4.019 0.00 0.00 +0.260 A ATOM 9 O LIG 1 -14.494 -4.766 2.890 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 -14.594 -5.395 5.239 0.00 0.00 +0.076 A ATOM 11 C LIG 1 -15.850 -6.182 5.099 0.00 0.00 +0.240 C ATOM 12 O LIG 1 -16.024 -7.187 6.120 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 -15.373 -7.170 7.307 0.00 0.00 +0.349 C ATOM 14 O LIG 1 -15.469 -8.116 8.087 0.00 0.00 -0.247 OA ATOM 15 C LIG 1 -14.573 -5.916 7.646 0.00 0.00 +0.233 C ATOM 16 C LIG 1 -13.970 -5.263 6.428 0.00 0.00 +0.021 A ATOM 17 C LIG 1 -12.754 -4.457 6.598 0.00 0.00 +0.017 A ATOM 18 C LIG 1 -10.886 -2.599 4.121 0.00 0.00 +0.016 A ATOM 19 C LIG 1 -9.830 -1.784 3.785 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -8.940 -1.395 4.800 0.00 0.00 +0.017 A ATOM 21 C LIG 1 -7.844 -0.564 4.519 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -6.968 -0.184 5.531 0.00 0.00 +0.150 A ATOM 23 C LIG 1 -7.181 -0.631 6.830 0.00 0.00 +0.039 A ENDROOT BRANCH 15 24 ATOM 24 O LIG 1 -13.534 -6.385 8.509 0.00 0.00 -0.210 OA ATOM 25 H LIG 1 -13.975 -6.792 9.269 0.00 0.00 +0.000 HD ENDBRANCH 15 24 BRANCH 15 26 ATOM 26 C LIG 1 -15.463 -4.944 8.425 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -14.695 -3.754 8.895 0.00 0.00 +0.004 C ENDBRANCH 15 26 BRANCH 19 28 ATOM 28 C LIG 1 -9.674 -1.348 2.365 0.00 0.00 +0.026 C ATOM 29 C LIG 1 -10.128 0.092 2.149 0.00 0.00 +0.005 C ENDBRANCH 19 28 BRANCH 22 30 ATOM 30 O LIG 1 -5.878 0.645 5.244 0.00 0.00 -0.410 OA BRANCH 30 31 ATOM 31 C LIG 1 -6.152 2.010 5.362 0.00 0.00 +0.409 C ATOM 32 O LIG 1 -7.251 2.455 5.689 0.00 0.00 -0.226 OA ATOM 33 N LIG 1 -5.039 2.804 5.066 0.00 0.00 -0.246 N ATOM 34 C LIG 1 -3.717 2.271 4.721 0.00 0.00 +0.098 C ATOM 35 C LIG 1 -3.216 2.872 3.409 0.00 0.00 +0.038 C ATOM 36 C LIG 1 -3.250 4.405 3.458 0.00 0.00 +0.061 C ATOM 37 C LIG 1 -4.654 4.899 3.830 0.00 0.00 +0.038 C ATOM 38 C LIG 1 -5.129 4.262 5.134 0.00 0.00 +0.098 C BRANCH 36 39 ATOM 39 N LIG 1 -2.851 4.957 2.164 0.00 0.00 -0.274 NA ATOM 40 C LIG 1 -2.914 6.425 2.189 0.00 0.00 +0.072 C ATOM 41 C LIG 1 -2.547 7.017 0.828 0.00 0.00 +0.017 C ATOM 42 C LIG 1 -1.175 6.540 0.367 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -1.093 5.019 0.423 0.00 0.00 +0.017 C ATOM 44 C LIG 1 -1.506 4.490 1.798 0.00 0.00 +0.072 C ENDBRANCH 36 39 ENDBRANCH 30 31 ENDBRANCH 22 30 TORSDOF 6 ENDMDL MODEL 4574 REMARK Name = DCSD005440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.066 -11.863 -0.085 0.00 0.00 +0.071 A ATOM 2 C LIG 1 5.515 -12.370 1.092 0.00 0.00 -0.006 A ATOM 3 C LIG 1 5.974 -13.672 1.662 0.00 0.00 +0.032 C ATOM 4 C LIG 1 4.517 -11.658 1.758 0.00 0.00 -0.002 A ATOM 5 C LIG 1 4.070 -10.440 1.246 0.00 0.00 +0.016 A ATOM 6 C LIG 1 4.621 -9.933 0.069 0.00 0.00 +0.075 A ATOM 7 C LIG 1 5.619 -10.645 -0.597 0.00 0.00 +0.033 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 4.166 -8.695 -0.450 0.00 0.00 -0.175 N ATOM 9 H LIG 1 3.438 -8.231 0.087 0.00 0.00 +0.212 HD ATOM 10 C LIG 1 4.591 -8.026 -1.608 0.00 0.00 +0.269 C ATOM 11 O LIG 1 5.470 -8.466 -2.362 0.00 0.00 -0.268 OA BRANCH 10 12 ATOM 12 C LIG 1 3.952 -6.741 -1.848 0.00 0.00 +0.055 A ATOM 13 C LIG 1 2.671 -6.498 -1.353 0.00 0.00 +0.127 A ATOM 14 C LIG 1 2.057 -5.266 -1.581 0.00 0.00 -0.147 A ATOM 15 C LIG 1 2.725 -4.278 -2.305 0.00 0.00 -0.006 A ATOM 16 C LIG 1 4.006 -4.521 -2.799 0.00 0.00 -0.147 A ATOM 17 C LIG 1 4.620 -5.753 -2.571 0.00 0.00 -0.043 A BRANCH 15 18 ATOM 18 C LIG 1 2.066 -2.952 -2.550 0.00 0.00 +0.099 C BRANCH 18 19 ATOM 19 N LIG 1 2.618 -1.900 -1.698 0.00 0.00 -0.267 NA ATOM 20 C LIG 1 2.095 -2.009 -0.331 0.00 0.00 +0.090 C ATOM 21 C LIG 1 2.673 -0.906 0.563 0.00 0.00 +0.090 C ATOM 22 N LIG 1 2.383 0.422 0.008 0.00 0.00 -0.269 NA ATOM 23 C LIG 1 2.938 1.473 0.859 0.00 0.00 +0.090 C ATOM 24 C LIG 1 2.904 0.531 -1.360 0.00 0.00 +0.090 C ATOM 25 C LIG 1 2.327 -0.573 -2.254 0.00 0.00 +0.090 C ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 10 12 ENDBRANCH 6 8 BRANCH 1 26 ATOM 26 N LIG 1 7.078 -12.570 -0.771 0.00 0.00 -0.178 N ATOM 27 H LIG 1 7.016 -13.577 -0.658 0.00 0.00 +0.000 HD BRANCH 26 30 ATOM 28 C LIG 1 9.320 -10.458 -2.545 0.00 0.00 +0.087 A ATOM 29 N LIG 1 8.281 -10.825 -1.766 0.00 0.00 -0.212 NA ATOM 30 C LIG 1 8.151 -12.152 -1.579 0.00 0.00 +0.241 A ATOM 31 N LIG 1 8.938 -13.121 -2.084 0.00 0.00 -0.211 NA ATOM 32 C LIG 1 9.957 -12.685 -2.853 0.00 0.00 +0.103 A ATOM 33 C LIG 1 10.199 -11.353 -3.121 0.00 0.00 +0.040 A BRANCH 28 38 ATOM 34 C LIG 1 9.205 -6.765 -2.000 0.00 0.00 +0.021 A ATOM 35 C LIG 1 9.765 -6.363 -3.202 0.00 0.00 +0.099 A ATOM 36 N LIG 1 10.174 -7.215 -4.169 0.00 0.00 -0.242 NA ATOM 37 C LIG 1 10.011 -8.533 -3.916 0.00 0.00 +0.100 A ATOM 38 C LIG 1 9.463 -9.037 -2.748 0.00 0.00 +0.037 A ATOM 39 C LIG 1 9.054 -8.129 -1.776 0.00 0.00 +0.005 A ENDBRANCH 28 38 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 7 ENDMDL MODEL 4575 REMARK Name = DCSD005441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.955 -0.501 1.683 0.00 0.00 +0.155 A ATOM 2 N LIG 1 5.511 0.387 2.528 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 4.700 1.393 2.895 0.00 0.00 +0.200 A ATOM 4 N LIG 1 3.423 1.591 2.510 0.00 0.00 -0.224 NA ATOM 5 C LIG 1 2.900 0.685 1.665 0.00 0.00 +0.089 A ATOM 6 C LIG 1 1.588 0.808 1.213 0.00 0.00 +0.059 A ATOM 7 C LIG 1 1.026 -0.123 0.335 0.00 0.00 +0.174 A ATOM 8 C LIG 1 1.778 -1.205 -0.109 0.00 0.00 +0.172 A ATOM 9 C LIG 1 3.091 -1.352 0.326 0.00 0.00 +0.044 A ATOM 10 C LIG 1 3.649 -0.412 1.209 0.00 0.00 +0.054 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 5.773 -1.581 1.266 0.00 0.00 -0.194 N ATOM 12 H LIG 1 5.546 -1.921 0.339 0.00 0.00 +0.000 HD BRANCH 11 15 ATOM 13 C LIG 1 7.910 -3.061 3.899 0.00 0.00 +0.044 A ATOM 14 C LIG 1 6.861 -2.381 3.280 0.00 0.00 +0.025 A ATOM 15 C LIG 1 6.828 -2.265 1.890 0.00 0.00 +0.073 A ATOM 16 C LIG 1 7.845 -2.830 1.119 0.00 0.00 +0.017 A ATOM 17 C LIG 1 8.894 -3.510 1.738 0.00 0.00 +0.002 A ATOM 18 C LIG 1 8.926 -3.625 3.128 0.00 0.00 +0.008 A BRANCH 13 20 ATOM 19 C LIG 1 7.971 -3.280 6.519 0.00 0.00 -0.009 C ATOM 20 C LIG 1 7.943 -3.180 5.322 0.00 0.00 -0.051 C ENDBRANCH 13 20 ENDBRANCH 11 15 ENDBRANCH 1 11 BRANCH 7 21 ATOM 21 O LIG 1 -0.262 0.042 -0.078 0.00 0.00 -0.470 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.154 0.692 0.825 0.00 0.00 +0.237 C BRANCH 22 23 ATOM 23 C LIG 1 -2.561 0.180 0.584 0.00 0.00 +0.189 C BRANCH 23 24 ATOM 24 O LIG 1 -2.944 0.486 -0.752 0.00 0.00 -0.347 OA ATOM 25 C LIG 1 -4.250 0.008 -1.041 0.00 0.00 +0.174 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 7 21 BRANCH 8 26 ATOM 26 O LIG 1 1.244 -2.119 -0.964 0.00 0.00 -0.470 OA BRANCH 26 27 ATOM 27 C LIG 1 1.187 -3.472 -0.515 0.00 0.00 +0.237 C BRANCH 27 28 ATOM 28 C LIG 1 -0.018 -4.150 -1.138 0.00 0.00 +0.189 C BRANCH 28 29 ATOM 29 O LIG 1 -1.198 -3.471 -0.726 0.00 0.00 -0.347 OA ATOM 30 C LIG 1 -2.360 -4.052 -1.300 0.00 0.00 +0.174 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 11 ENDMDL MODEL 4576 REMARK Name = DCSD005442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.955 -0.501 1.683 0.00 0.00 +0.155 A ATOM 2 N LIG 1 5.511 0.387 2.528 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 4.700 1.393 2.895 0.00 0.00 +0.200 A ATOM 4 N LIG 1 3.423 1.591 2.510 0.00 0.00 -0.224 NA ATOM 5 C LIG 1 2.900 0.685 1.665 0.00 0.00 +0.089 A ATOM 6 C LIG 1 1.588 0.808 1.213 0.00 0.00 +0.059 A ATOM 7 C LIG 1 1.026 -0.123 0.335 0.00 0.00 +0.174 A ATOM 8 C LIG 1 1.778 -1.205 -0.109 0.00 0.00 +0.172 A ATOM 9 C LIG 1 3.091 -1.352 0.326 0.00 0.00 +0.044 A ATOM 10 C LIG 1 3.649 -0.412 1.209 0.00 0.00 +0.054 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 5.773 -1.581 1.266 0.00 0.00 -0.194 N ATOM 12 H LIG 1 5.546 -1.921 0.339 0.00 0.00 +0.000 HD BRANCH 11 15 ATOM 13 C LIG 1 7.910 -3.061 3.899 0.00 0.00 +0.044 A ATOM 14 C LIG 1 6.861 -2.381 3.280 0.00 0.00 +0.025 A ATOM 15 C LIG 1 6.828 -2.265 1.890 0.00 0.00 +0.073 A ATOM 16 C LIG 1 7.845 -2.830 1.119 0.00 0.00 +0.017 A ATOM 17 C LIG 1 8.894 -3.510 1.738 0.00 0.00 +0.002 A ATOM 18 C LIG 1 8.926 -3.625 3.128 0.00 0.00 +0.008 A BRANCH 13 20 ATOM 19 C LIG 1 7.971 -3.280 6.519 0.00 0.00 -0.009 C ATOM 20 C LIG 1 7.943 -3.180 5.322 0.00 0.00 -0.051 C ENDBRANCH 13 20 ENDBRANCH 11 15 ENDBRANCH 1 11 BRANCH 7 21 ATOM 21 O LIG 1 -0.262 0.042 -0.078 0.00 0.00 -0.470 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.154 0.692 0.825 0.00 0.00 +0.237 C BRANCH 22 23 ATOM 23 C LIG 1 -2.561 0.180 0.584 0.00 0.00 +0.189 C BRANCH 23 24 ATOM 24 O LIG 1 -2.944 0.486 -0.752 0.00 0.00 -0.347 OA ATOM 25 C LIG 1 -4.250 0.008 -1.041 0.00 0.00 +0.174 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 7 21 BRANCH 8 26 ATOM 26 O LIG 1 1.244 -2.119 -0.964 0.00 0.00 -0.470 OA BRANCH 26 27 ATOM 27 C LIG 1 1.187 -3.472 -0.515 0.00 0.00 +0.237 C BRANCH 27 28 ATOM 28 C LIG 1 -0.018 -4.150 -1.138 0.00 0.00 +0.189 C BRANCH 28 29 ATOM 29 O LIG 1 -1.198 -3.471 -0.726 0.00 0.00 -0.347 OA ATOM 30 C LIG 1 -2.360 -4.052 -1.300 0.00 0.00 +0.174 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 11 ENDMDL MODEL 4577 REMARK Name = DCSD005443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 -1.168 1.455 0.00 0.00 +0.243 C ATOM 2 N LIG 1 -0.033 -0.962 2.452 0.00 0.00 -0.122 N ATOM 3 H LIG 1 -0.827 -0.341 2.338 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 0.106 -1.421 3.345 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 N LIG 1 0.747 -0.639 0.247 0.00 0.00 -0.122 N ATOM 6 H LIG 1 -0.001 -0.000 0.002 0.00 0.00 +0.000 HD ATOM 7 H LIG 1 1.447 -0.866 -0.451 0.00 0.00 +0.000 HD ENDBRANCH 1 5 TORSDOF 1 ENDMDL MODEL 4578 REMARK Name = DCSD005444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.011 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.568 0.222 2.785 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.011 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.038 A ATOM 9 C LIG 1 5.306 -2.275 0.456 0.00 0.00 +0.103 A ATOM 10 N LIG 1 6.370 -2.822 -0.167 0.00 0.00 -0.215 NA ATOM 11 C LIG 1 6.115 -3.330 -1.387 0.00 0.00 +0.224 A ATOM 12 CL LIG 1 7.436 -4.034 -2.212 0.00 0.00 -0.041 Cl ATOM 13 N LIG 1 4.930 -3.345 -2.027 0.00 0.00 -0.215 NA ATOM 14 C LIG 1 3.910 -2.782 -1.347 0.00 0.00 +0.103 A ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 4579 REMARK Name = DCSD005445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 1.387 -0.552 3.476 0.00 0.00 +1.000 P ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.463 -0.196 0.927 0.00 0.00 +0.000 C ATOM 3 C LIG 1 1.230 -0.798 1.615 0.00 0.00 +0.000 C ATOM 4 C LIG 1 -0.040 -0.099 1.111 0.00 0.00 +0.000 C ATOM 5 C LIG 1 1.150 -2.302 1.317 0.00 0.00 +0.000 C ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 2.707 -1.772 3.799 0.00 0.00 +0.000 C ATOM 7 C LIG 1 2.078 -3.137 4.112 0.00 0.00 +0.000 C ATOM 8 C LIG 1 3.543 -1.297 4.997 0.00 0.00 +0.000 C ATOM 9 C LIG 1 3.599 -1.884 2.554 0.00 0.00 +0.000 C ENDBRANCH 1 6 BRANCH 1 10 ATOM 10 C LIG 1 2.357 0.996 3.462 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.689 0.760 2.736 0.00 0.00 +0.000 C ATOM 12 C LIG 1 2.624 1.429 4.911 0.00 0.00 +0.000 C ATOM 13 C LIG 1 1.553 2.082 2.734 0.00 0.00 +0.000 C ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 4580 REMARK Name = DCSD005446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.230 1.778 -1.348 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.075 0.476 -1.939 0.00 0.00 +0.008 C ATOM 3 C LIG 1 0.465 -0.556 -1.167 0.00 0.00 +0.099 C ATOM 4 C LIG 1 0.643 -0.371 0.310 0.00 0.00 +0.111 C ATOM 5 N LIG 1 0.162 -1.479 1.177 0.00 0.00 -0.148 NA ATOM 6 N LIG 1 -0.543 -1.001 2.120 0.00 0.00 -0.146 NA ATOM 7 C LIG 1 -0.789 0.333 1.899 0.00 0.00 +0.124 C ATOM 8 C LIG 1 -0.180 0.769 0.802 0.00 0.00 +0.041 C ATOM 9 C LIG 1 -0.380 1.925 -0.018 0.00 0.00 +0.003 C ENDROOT BRANCH 3 10 ATOM 10 C LIG 1 0.778 -1.874 -1.837 0.00 0.00 +0.389 C ATOM 11 O LIG 1 1.959 -2.295 -1.672 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 -0.179 -2.393 -2.479 0.00 0.00 -0.240 OA ENDBRANCH 3 10 TORSDOF 1 ENDMDL MODEL 4581 REMARK Name = DCSD005447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.209 0.998 3.384 0.00 0.00 +0.017 A ATOM 2 C LIG 1 3.368 1.321 2.041 0.00 0.00 -0.018 A ATOM 3 C LIG 1 4.486 2.041 1.633 0.00 0.00 +0.033 A ATOM 4 C LIG 1 5.408 2.411 2.599 0.00 0.00 +0.169 A ATOM 5 N LIG 1 5.287 2.115 3.913 0.00 0.00 -0.226 NA ATOM 6 C LIG 1 4.188 1.415 4.272 0.00 0.00 +0.100 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.345 0.898 1.045 0.00 0.00 +0.022 C ATOM 8 C LIG 1 1.703 1.927 0.161 0.00 0.00 +0.005 C ATOM 9 C LIG 1 0.908 1.275 1.254 0.00 0.00 +0.005 C ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 6.541 3.144 2.167 0.00 0.00 -0.107 N ATOM 11 H LIG 1 7.242 3.381 2.834 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 6.656 3.323 1.194 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 4582 REMARK Name = DCSD005448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.041 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.119 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.170 A ATOM 4 F LIG 1 2.763 -0.303 3.577 0.00 0.00 -0.202 F ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.088 A ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.246 NA ATOM 7 C LIG 1 0.977 -2.131 4.758 0.00 0.00 +0.055 C ATOM 8 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 2.293 0.846 1.075 0.00 0.00 -0.126 N ATOM 10 H LIG 1 3.147 1.054 1.552 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 2.111 1.199 0.157 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 4583 REMARK Name = DCSD005449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.556 2.138 -1.517 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.148 0.881 -1.874 0.00 0.00 +0.012 A ATOM 3 C LIG 1 1.671 -0.282 -1.404 0.00 0.00 +0.062 A ATOM 4 CL LIG 1 2.530 -1.720 -1.854 0.00 0.00 -0.082 Cl ATOM 5 C LIG 1 0.522 -0.318 -0.486 0.00 0.00 +0.066 A ATOM 6 C LIG 1 0.086 1.016 0.114 0.00 0.00 +0.066 A ATOM 7 N LIG 1 -0.684 1.125 1.152 0.00 0.00 -0.293 N ATOM 8 C LIG 1 -1.041 2.349 1.907 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -1.367 -0.204 1.688 0.00 0.00 +0.270 C ATOM 10 O LIG 1 -1.978 -0.116 2.744 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -1.339 -1.423 0.827 0.00 0.00 +0.170 C ATOM 12 C LIG 1 -0.184 -1.416 -0.127 0.00 0.00 +0.209 C ATOM 13 C LIG 1 0.608 2.238 -0.581 0.00 0.00 +0.017 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -2.590 -1.579 0.020 0.00 0.00 +0.349 C ATOM 15 O LIG 1 -2.614 -1.648 -1.201 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 -3.667 -1.628 0.855 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 -4.937 -1.775 0.212 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 11 14 BRANCH 12 18 ATOM 18 O LIG 1 0.063 -2.689 -0.610 0.00 0.00 -0.286 OA ATOM 19 H LIG 1 -0.560 -3.307 -0.219 0.00 0.00 +0.000 HD ENDBRANCH 12 18 TORSDOF 3 ENDMDL MODEL 4584 REMARK Name = DCSD005450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.154 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.336 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.279 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.336 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.154 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.303 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.012 -2.211 -0.096 0.00 0.00 +0.085 N ATOM 8 O LIG 1 3.946 -3.418 -0.427 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 5.007 -1.498 -0.365 0.00 0.00 -0.576 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 1.736 -1.091 4.097 0.00 0.00 +0.085 N ATOM 11 O LIG 1 2.240 -0.137 4.734 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 1.179 -2.057 4.669 0.00 0.00 -0.576 OA ENDBRANCH 4 10 BRANCH 6 13 ATOM 13 N LIG 1 -0.248 0.141 -0.173 0.00 0.00 +0.081 N ATOM 14 O LIG 1 -1.210 0.651 0.452 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 -0.191 0.148 -1.426 0.00 0.00 -0.576 OA ENDBRANCH 6 13 BRANCH 3 16 ATOM 16 O LIG 1 3.891 -2.236 2.708 0.00 0.00 -0.461 OA ATOM 17 C LIG 1 4.985 -1.401 3.077 0.00 0.00 +0.253 C ENDBRANCH 3 16 TORSDOF 4 ENDMDL MODEL 4585 REMARK Name = DCSD005451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.581 0.136 0.875 0.00 0.00 +0.080 C ATOM 2 N LIG 1 -0.677 -0.073 0.654 0.00 0.00 -0.246 N ATOM 3 N LIG 1 -1.043 -0.185 -0.743 0.00 0.00 -0.162 NA ATOM 4 C LIG 1 0.108 -0.041 -1.311 0.00 0.00 +0.178 C ATOM 5 C LIG 1 1.282 0.154 -0.436 0.00 0.00 +0.046 C ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 2.304 -0.514 2.536 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.278 0.349 2.149 0.00 0.00 +0.017 A ATOM 8 C LIG 1 0.915 1.414 2.973 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.578 1.616 4.184 0.00 0.00 +0.011 A ATOM 10 C LIG 1 2.603 0.753 4.571 0.00 0.00 +0.058 A ATOM 11 CL LIG 1 3.419 1.002 6.065 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 2.966 -0.312 3.746 0.00 0.00 +0.011 A ENDBRANCH 1 7 BRANCH 4 13 ATOM 13 C LIG 1 0.260 -0.075 -2.781 0.00 0.00 +0.361 C ATOM 14 O LIG 1 -0.292 0.710 -3.523 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 1.089 -1.097 -3.096 0.00 0.00 -0.444 OA BRANCH 15 16 ATOM 16 C LIG 1 1.337 -1.261 -4.496 0.00 0.00 +0.209 C ATOM 17 C LIG 1 2.274 -2.433 -4.696 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 4 13 BRANCH 2 18 ATOM 18 C LIG 1 -1.791 -0.264 1.593 0.00 0.00 +0.155 C BRANCH 18 19 ATOM 19 C LIG 1 -1.496 -1.443 2.471 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -1.603 -2.751 1.999 0.00 0.00 +0.056 A ATOM 21 CL LIG 1 -2.082 -3.083 0.374 0.00 0.00 -0.083 Cl ATOM 22 C LIG 1 -1.322 -3.823 2.847 0.00 0.00 +0.022 A ATOM 23 C LIG 1 -0.934 -3.586 4.166 0.00 0.00 +0.059 A ATOM 24 CL LIG 1 -0.586 -4.908 5.211 0.00 0.00 -0.082 Cl ATOM 25 C LIG 1 -0.827 -2.278 4.637 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -1.107 -1.206 3.789 0.00 0.00 -0.001 A ENDBRANCH 18 19 ENDBRANCH 2 18 TORSDOF 6 ENDMDL MODEL 4586 REMARK Name = DCSD005452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.115 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.205 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.084 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.199 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.037 -2.225 -0.115 0.00 0.00 +0.344 C ATOM 8 O LIG 1 5.193 -2.293 0.320 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 3.647 -2.699 -1.337 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 4.659 -3.310 -2.145 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 3 11 ATOM 11 O LIG 1 3.880 -2.228 2.724 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 3.693 -2.155 3.673 0.00 0.00 +0.000 HD ENDBRANCH 3 11 BRANCH 5 13 ATOM 13 O LIG 1 -0.290 0.074 2.612 0.00 0.00 -0.286 OA ATOM 14 H LIG 1 -0.175 -0.019 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 4587 REMARK Name = DCSD005453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.240 -2.338 0.022 0.00 0.00 +0.129 A ATOM 2 CL LIG 1 1.468 -3.496 1.040 0.00 0.00 -0.076 Cl ATOM 3 C LIG 1 3.384 -2.840 -0.793 0.00 0.00 +0.295 A ATOM 4 O LIG 1 3.758 -4.009 -0.745 0.00 0.00 -0.264 OA ATOM 5 N LIG 1 3.982 -1.885 -1.602 0.00 0.00 -0.151 N ATOM 6 H LIG 1 4.765 -2.189 -2.173 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 3.609 -0.547 -1.703 0.00 0.00 +0.371 A ATOM 8 O LIG 1 4.188 0.249 -2.444 0.00 0.00 -0.242 OA ATOM 9 N LIG 1 2.538 -0.185 -0.904 0.00 0.00 -0.194 N ATOM 10 H LIG 1 2.222 0.780 -0.937 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 1.868 -1.050 -0.065 0.00 0.00 +0.079 A ATOM 12 C LIG 1 0.739 -0.412 0.696 0.00 0.00 +0.053 C ENDROOT TORSDOF 0 ENDMDL MODEL 4588 REMARK Name = DCSD005454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 -0.698 0.293 2.868 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.173 C ATOM 9 O LIG 1 5.194 -2.304 0.347 0.00 0.00 -0.291 OA ATOM 10 C LIG 1 3.786 -2.803 -1.457 0.00 0.00 +0.077 C ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 4589 REMARK Name = DCSD005456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.591 -1.823 0.989 0.00 0.00 +0.038 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.351 -0.621 0.835 0.00 0.00 +0.029 C BRANCH 2 4 ATOM 3 C LIG 1 -1.393 -0.013 3.041 0.00 0.00 -0.001 A ATOM 4 C LIG 1 -0.435 0.251 2.062 0.00 0.00 -0.022 A ATOM 5 C LIG 1 0.445 1.322 2.218 0.00 0.00 -0.001 A ATOM 6 C LIG 1 0.367 2.129 3.353 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -0.590 1.865 4.332 0.00 0.00 +0.139 A ATOM 8 C LIG 1 -1.470 0.794 4.176 0.00 0.00 +0.037 A BRANCH 7 9 ATOM 9 O LIG 1 -0.667 2.653 5.439 0.00 0.00 -0.471 OA ATOM 10 C LIG 1 0.263 3.731 5.535 0.00 0.00 +0.253 C ENDBRANCH 7 9 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 CA LIG 1 0.637 -2.756 -0.229 0.00 0.00 +0.202 C BRANCH 11 12 ATOM 12 N LIG 1 1.457 -3.909 0.073 0.00 0.00 -0.159 N ATOM 13 H LIG 1 2.442 -3.872 -0.165 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 0.974 -5.055 0.666 0.00 0.00 +0.422 C ATOM 15 O LIG 1 -0.187 -5.250 1.011 0.00 0.00 -0.225 OA BRANCH 14 16 ATOM 16 O LIG 1 1.990 -5.956 0.817 0.00 0.00 -0.429 OA ATOM 17 C LIG 1 1.633 -7.203 1.424 0.00 0.00 +0.257 C ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 C LIG 1 1.149 -2.072 -1.507 0.00 0.00 +0.384 C ATOM 19 OXT LIG 1 0.366 -2.091 -2.497 0.00 0.00 -0.244 OA ATOM 20 O LIG 1 2.300 -1.557 -1.403 0.00 0.00 -0.244 OA ENDBRANCH 11 18 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 4590 REMARK Name = DCSD005457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.156 -2.841 2.052 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.173 -3.860 2.194 0.00 0.00 -0.159 N ATOM 3 H LIG 1 1.089 -4.702 1.636 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.250 -3.749 3.046 0.00 0.00 +0.422 C ATOM 5 O LIG 1 2.489 -2.797 3.782 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 3.026 -4.871 2.952 0.00 0.00 -0.429 OA ATOM 7 C LIG 1 4.189 -4.897 3.787 0.00 0.00 +0.257 C ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -1.202 -3.497 1.753 0.00 0.00 +0.384 C ATOM 9 OXT LIG 1 -2.091 -3.358 2.639 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -1.265 -4.090 0.638 0.00 0.00 -0.244 OA ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 C LIG 1 0.591 -1.823 0.989 0.00 0.00 +0.038 C BRANCH 11 12 ATOM 12 C LIG 1 -0.351 -0.621 0.835 0.00 0.00 +0.029 C BRANCH 12 16 ATOM 13 C LIG 1 0.998 2.294 -2.021 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.181 1.240 -2.432 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.256 0.295 -1.505 0.00 0.00 -0.004 A ATOM 16 C LIG 1 0.122 0.402 -0.167 0.00 0.00 -0.022 A ATOM 17 C LIG 1 0.939 1.456 0.245 0.00 0.00 -0.004 A ATOM 18 C LIG 1 1.376 2.402 -0.682 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 4591 REMARK Name = DCSD005458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.157 A ATOM 2 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.118 A ATOM 3 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.205 NA ATOM 4 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.279 A ATOM 5 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.062 A ATOM 6 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.021 A ATOM 8 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ATOM 9 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.038 A ENDROOT BRANCH 4 11 ATOM 11 O LIG 1 -6.037 2.886 -1.449 0.00 0.00 -0.265 OA ATOM 12 H LIG 1 -6.415 3.743 -1.691 0.00 0.00 +0.000 HD ENDBRANCH 4 11 BRANCH 1 13 ATOM 13 O LIG 1 -2.562 -0.355 -0.261 0.00 0.00 -0.469 OA BRANCH 13 14 ATOM 14 C LIG 1 -2.442 -0.953 1.026 0.00 0.00 +0.232 C BRANCH 14 18 ATOM 15 C LIG 1 -5.918 -3.350 1.786 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -4.802 -3.915 1.167 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -3.672 -3.136 0.920 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -3.657 -1.791 1.292 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -4.773 -1.226 1.910 0.00 0.00 -0.001 A ATOM 20 C LIG 1 -5.903 -2.006 2.157 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 4592 REMARK Name = DCSD005459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.241 NA ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.120 A ATOM 5 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.213 A ATOM 6 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.003 A ENDROOT BRANCH 5 11 ATOM 11 O LIG 1 -2.561 -0.355 -0.262 0.00 0.00 -0.285 OA ATOM 12 H LIG 1 -1.914 -1.035 -0.024 0.00 0.00 +0.000 HD ENDBRANCH 5 11 BRANCH 8 13 ATOM 13 C LIG 1 0.194 4.509 -0.987 0.00 0.00 +0.209 C BRANCH 13 14 ATOM 14 O LIG 1 0.309 4.789 -2.375 0.00 0.00 -0.215 OA ATOM 15 H LIG 1 0.816 5.614 -2.453 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 8 13 TORSDOF 3 ENDMDL MODEL 4593 REMARK Name = DCSD005460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.142 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.074 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.148 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.110 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.880 -2.228 2.724 0.00 0.00 -0.471 OA ATOM 8 C LIG 1 3.743 -3.614 3.032 0.00 0.00 +0.253 C ENDBRANCH 3 7 BRANCH 4 9 ATOM 9 C LIG 1 4.037 -2.225 -0.115 0.00 0.00 +0.344 C ATOM 10 O LIG 1 5.193 -2.293 0.320 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 3.647 -2.699 -1.337 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 4.659 -3.310 -2.145 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 4 9 BRANCH 1 13 ATOM 13 O LIG 1 -0.290 0.074 2.612 0.00 0.00 -0.470 OA BRANCH 13 14 ATOM 14 C LIG 1 -1.314 0.664 1.813 0.00 0.00 +0.232 C BRANCH 14 18 ATOM 15 C LIG 1 -4.311 2.335 4.388 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -3.228 3.114 3.981 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -2.254 2.571 3.143 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -2.362 1.248 2.713 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -3.445 0.469 3.121 0.00 0.00 -0.001 A ATOM 20 C LIG 1 -4.419 1.013 3.959 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 4594 REMARK Name = DCSD005461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.882 -0.750 1.683 0.00 0.00 -0.215 NA ATOM 2 H LIG 1 0.373 -0.486 2.534 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.785 0.297 0.702 0.00 0.00 +0.106 C BRANCH 3 4 ATOM 4 C LIG 1 -0.645 0.543 0.251 0.00 0.00 +0.114 C ATOM 5 CL LIG 1 -0.725 1.841 -0.966 0.00 0.00 -0.112 Cl ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 6 ATOM 6 C LIG 1 2.273 -1.023 2.046 0.00 0.00 +0.106 C BRANCH 6 7 ATOM 7 C LIG 1 2.397 -2.070 3.139 0.00 0.00 +0.114 C ATOM 8 CL LIG 1 4.101 -2.372 3.558 0.00 0.00 -0.112 Cl ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 4 ENDMDL MODEL 4595 REMARK Name = DCSD005462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.017 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.069 A ATOM 3 BR LIG 1 4.367 -2.403 -0.346 0.00 0.00 -0.046 Br ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.151 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.069 A ATOM 6 BR LIG 1 1.704 -1.084 4.570 0.00 0.00 -0.046 Br ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.017 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.036 A ATOM 9 BR LIG 1 -0.599 0.339 -0.416 0.00 0.00 -0.049 Br ENDROOT BRANCH 4 10 ATOM 10 O LIG 1 3.892 -2.234 2.708 0.00 0.00 -0.470 OA ATOM 11 C LIG 1 4.984 -1.398 3.077 0.00 0.00 +0.253 C ENDBRANCH 4 10 TORSDOF 1 ENDMDL MODEL 4596 REMARK Name = DCSD005463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.229 -0.094 0.00 0.00 +0.007 C ATOM 8 C LIG 1 4.405 -1.955 -1.368 0.00 0.00 +0.082 C BRANCH 8 9 ATOM 9 C LIG 1 5.581 -2.623 -1.970 0.00 0.00 +0.342 C ATOM 10 O LIG 1 6.297 -3.438 -1.409 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 5.707 -2.166 -3.245 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 6.802 -2.710 -3.989 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 5 13 ATOM 13 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.287 OA ATOM 14 H LIG 1 -0.174 -0.018 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 4597 REMARK Name = DCSD005464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.099 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.938 -2.131 4.710 0.00 0.00 +0.099 A ATOM 8 N LIG 1 1.637 -1.384 5.593 0.00 0.00 -0.242 NA ATOM 9 C LIG 1 1.849 -1.933 6.810 0.00 0.00 +0.099 A ATOM 10 C LIG 1 1.395 -3.188 7.184 0.00 0.00 +0.021 A ATOM 11 C LIG 1 0.679 -3.927 6.248 0.00 0.00 +0.003 A ATOM 12 C LIG 1 0.442 -3.395 4.986 0.00 0.00 +0.021 A ENDBRANCH 3 7 TORSDOF 1 ENDMDL MODEL 4598 REMARK Name = DCSD005465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.003 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.011 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.003 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.058 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.073 -2.204 -1.391 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.002 -2.779 0.585 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.388 0.132 2.674 0.00 0.00 +0.094 C ATOM 11 BR LIG 1 0.171 1.810 3.483 0.00 0.00 -0.076 Br ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 4599 REMARK Name = DCSD005466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.102 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.055 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.006 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.857 -0.275 3.632 0.00 0.00 +0.186 C ATOM 8 O LIG 1 3.683 0.522 3.140 0.00 0.00 -0.290 OA BRANCH 7 9 ATOM 9 C LIG 1 3.108 -0.909 5.002 0.00 0.00 +0.136 C ATOM 10 BR LIG 1 4.737 -0.218 5.806 0.00 0.00 -0.072 Br ENDBRANCH 7 9 ENDBRANCH 5 7 TORSDOF 2 ENDMDL MODEL 4600 REMARK Name = DCSD005467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.150 A ATOM 2 C LIG 1 1.974 0.197 1.822 0.00 0.00 +0.093 A ATOM 3 CL LIG 1 2.169 1.791 2.453 0.00 0.00 -0.079 Cl ATOM 4 C LIG 1 3.047 -0.409 1.170 0.00 0.00 +0.033 A ATOM 5 C LIG 1 2.912 -1.697 0.652 0.00 0.00 +0.090 A ATOM 6 C LIG 1 1.702 -2.378 0.785 0.00 0.00 +0.021 A ATOM 7 C LIG 1 0.628 -1.772 1.437 0.00 0.00 +0.039 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 3.997 -2.311 -0.007 0.00 0.00 -0.128 N ATOM 9 H LIG 1 4.873 -1.831 -0.055 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.902 -3.251 -0.332 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 1 11 ATOM 11 O LIG 1 -0.302 0.084 2.587 0.00 0.00 -0.468 OA BRANCH 11 12 ATOM 12 C LIG 1 -0.809 -0.591 3.736 0.00 0.00 +0.251 C BRANCH 12 15 ATOM 13 C LIG 1 -1.205 2.156 6.268 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -0.603 1.235 5.419 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -1.425 0.415 4.663 0.00 0.00 +0.103 A ATOM 16 N LIG 1 -2.776 0.455 4.701 0.00 0.00 -0.244 NA ATOM 17 C LIG 1 -3.325 1.363 5.538 0.00 0.00 +0.099 A ATOM 18 C LIG 1 -2.592 2.228 6.335 0.00 0.00 +0.021 A ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 4601 REMARK Name = DCSD005468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.026 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.108 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.160 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.113 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.293 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.077 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 3.994 -2.202 -0.081 0.00 0.00 -0.176 N ATOM 8 H LIG 1 4.729 -2.625 0.495 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 4.193 -2.269 -1.465 0.00 0.00 +0.246 C ATOM 10 O LIG 1 3.460 -1.833 -2.347 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 5.483 -2.971 -1.810 0.00 0.00 +0.097 C ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 N LIG 1 -0.333 0.101 2.641 0.00 0.00 +0.081 N ATOM 13 O LIG 1 -0.352 0.071 3.895 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -1.254 0.632 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 12 BRANCH 3 15 ATOM 15 O LIG 1 3.880 -2.229 2.724 0.00 0.00 -0.474 OA BRANCH 15 16 ATOM 16 C LIG 1 4.585 -1.391 3.638 0.00 0.00 +0.206 C ATOM 17 C LIG 1 6.002 -1.903 3.783 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 3 15 TORSDOF 4 ENDMDL MODEL 4602 REMARK Name = DCSD005469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.114 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.145 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.043 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.028 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.052 -2.234 -0.119 0.00 0.00 +0.391 C ATOM 8 O LIG 1 5.001 -2.781 0.557 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 4.052 -2.193 -1.406 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 O LIG 1 3.880 -2.230 2.723 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 3.753 -2.205 4.143 0.00 0.00 +0.253 C ENDBRANCH 3 10 BRANCH 5 12 ATOM 12 S LIG 1 -0.614 0.250 2.815 0.00 0.00 -0.113 S ATOM 13 C LIG 1 -1.227 -1.202 3.696 0.00 0.00 +0.074 C ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 4603 REMARK Name = DCSD005470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.741 -1.005 0.854 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.140 -1.881 1.466 0.00 0.00 +0.140 A ATOM 3 CL LIG 1 -0.984 -3.070 0.560 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.223 NA ATOM 5 C LIG 1 0.239 -0.957 3.535 0.00 0.00 +0.140 A ATOM 6 CL LIG 1 -0.132 -0.994 5.210 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 1.138 -0.038 3.020 0.00 0.00 +0.037 A ATOM 8 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.081 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 2.323 0.875 1.060 0.00 0.00 +0.350 C ATOM 10 O LIG 1 2.235 1.297 -0.101 0.00 0.00 -0.244 OA BRANCH 9 11 ATOM 11 O LIG 1 3.307 1.214 1.951 0.00 0.00 -0.357 OA BRANCH 11 12 ATOM 12 C LIG 1 4.285 2.083 1.563 0.00 0.00 +0.519 C ATOM 13 O LIG 1 4.402 2.623 0.472 0.00 0.00 -0.202 OA BRANCH 12 14 ATOM 14 O LIG 1 5.128 2.250 2.622 0.00 0.00 -0.418 OA BRANCH 14 15 ATOM 15 C LIG 1 6.230 3.139 2.403 0.00 0.00 +0.212 C ATOM 16 C LIG 1 7.062 3.213 3.666 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 8 9 TORSDOF 5 ENDMDL MODEL 4604 REMARK Name = DCSD005471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.581 1.719 -0.365 0.00 0.00 +0.086 S ATOM 2 O LIG 1 -0.961 3.005 -0.090 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 -2.788 1.291 0.323 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 -2.216 1.355 -4.859 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -1.244 2.224 -4.360 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.049 2.334 -2.983 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -1.825 1.577 -2.105 0.00 0.00 +0.128 A ATOM 8 C LIG 1 -2.796 0.709 -2.605 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -2.991 0.598 -3.981 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 N LIG 1 -0.427 0.534 -0.120 0.00 0.00 -0.206 N ATOM 11 C LIG 1 -0.632 -0.702 0.153 0.00 0.00 +0.100 C ATOM 12 C LIG 1 0.665 -1.453 0.301 0.00 0.00 +0.022 C ATOM 13 C LIG 1 1.629 -0.338 0.045 0.00 0.00 +0.022 C ATOM 14 C LIG 1 0.938 0.779 -0.191 0.00 0.00 +0.100 C ENDBRANCH 1 10 TORSDOF 2 ENDMDL MODEL 4605 REMARK Name = DCSD005472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.746 -2.895 -5.128 0.00 0.00 +0.006 A ATOM 2 C LIG 1 5.414 -4.091 -4.862 0.00 0.00 +0.080 A ATOM 3 C LIG 1 4.905 -4.978 -3.914 0.00 0.00 +0.006 A ATOM 4 C LIG 1 3.728 -4.671 -3.233 0.00 0.00 -0.003 A ATOM 5 C LIG 1 3.059 -3.475 -3.498 0.00 0.00 -0.006 A ATOM 6 C LIG 1 3.569 -2.588 -4.446 0.00 0.00 -0.003 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 6.656 -4.415 -5.582 0.00 0.00 +0.388 C ATOM 8 O LIG 1 7.104 -3.578 -6.453 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 7.254 -5.525 -5.318 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 C LIG 1 1.794 -3.142 -2.763 0.00 0.00 +0.099 C BRANCH 10 11 ATOM 11 N LIG 1 2.011 -2.130 -1.731 0.00 0.00 -0.267 NA ATOM 12 C LIG 1 2.649 -2.721 -0.548 0.00 0.00 +0.090 C ATOM 13 C LIG 1 2.877 -1.661 0.535 0.00 0.00 +0.090 C ATOM 14 N LIG 1 1.613 -1.012 0.905 0.00 0.00 -0.269 NA ATOM 15 C LIG 1 1.832 0.001 1.936 0.00 0.00 +0.090 C ATOM 16 C LIG 1 0.973 -0.423 -0.278 0.00 0.00 +0.090 C ATOM 17 C LIG 1 0.747 -1.482 -1.361 0.00 0.00 +0.090 C ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 4606 REMARK Name = DCSD005473 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.377 0.253 -1.607 0.00 0.00 +0.175 C ATOM 2 O LIG 1 2.284 1.073 -1.733 0.00 0.00 -0.291 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.219 -0.180 -4.065 0.00 0.00 +0.006 A ATOM 4 C LIG 1 0.603 -0.165 -2.813 0.00 0.00 +0.036 A ATOM 5 C LIG 1 -0.734 -0.540 -2.689 0.00 0.00 +0.017 A ATOM 6 C LIG 1 -1.457 -0.931 -3.817 0.00 0.00 +0.092 A ATOM 7 CL LIG 1 -3.110 -1.390 -3.635 0.00 0.00 -0.079 Cl ATOM 8 C LIG 1 -0.841 -0.946 -5.069 0.00 0.00 +0.149 A ATOM 9 C LIG 1 0.496 -0.571 -5.193 0.00 0.00 +0.038 A BRANCH 8 10 ATOM 10 O LIG 1 -1.522 -1.323 -6.188 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 -1.490 -2.707 -6.529 0.00 0.00 +0.253 C ENDBRANCH 8 10 ENDBRANCH 1 4 BRANCH 1 12 ATOM 12 C LIG 1 1.008 -0.348 -0.257 0.00 0.00 +0.102 C BRANCH 12 13 ATOM 13 CA LIG 1 2.192 -0.400 0.708 0.00 0.00 +0.209 C BRANCH 13 14 ATOM 14 N LIG 1 1.756 -0.967 1.967 0.00 0.00 -0.158 N ATOM 15 H LIG 1 1.820 -1.971 2.088 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 1.261 -0.216 3.010 0.00 0.00 +0.422 C ATOM 17 O LIG 1 1.123 1.003 3.016 0.00 0.00 -0.225 OA BRANCH 16 18 ATOM 18 O LIG 1 0.939 -1.038 4.053 0.00 0.00 -0.429 OA ATOM 19 C LIG 1 0.407 -0.393 5.216 0.00 0.00 +0.257 C ENDBRANCH 16 18 ENDBRANCH 13 14 BRANCH 13 20 ATOM 20 C LIG 1 3.367 -1.301 0.297 0.00 0.00 +0.385 C ATOM 21 OXT LIG 1 4.502 -0.751 0.240 0.00 0.00 -0.244 OA ATOM 22 O LIG 1 3.051 -2.505 0.069 0.00 0.00 -0.244 OA ENDBRANCH 13 20 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 7 ENDMDL MODEL 4607 REMARK Name = DCSD005474 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.975 0.061 0.854 0.00 0.00 +0.209 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.547 -0.536 2.102 0.00 0.00 -0.158 N ATOM 3 H LIG 1 1.909 -1.452 2.343 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.676 0.071 2.979 0.00 0.00 +0.422 C ATOM 5 O LIG 1 0.157 1.172 2.828 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.471 -0.742 4.058 0.00 0.00 -0.429 OA ATOM 7 C LIG 1 -0.418 -0.237 5.060 0.00 0.00 +0.257 C ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 3.426 -0.421 0.705 0.00 0.00 +0.385 C ATOM 9 OXT LIG 1 4.319 0.472 0.734 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 3.554 -1.674 0.576 0.00 0.00 -0.244 OA ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 C LIG 1 1.008 -0.348 -0.257 0.00 0.00 +0.102 C BRANCH 11 12 ATOM 12 C LIG 1 1.377 0.253 -1.607 0.00 0.00 +0.175 C ATOM 13 O LIG 1 1.981 1.318 -1.706 0.00 0.00 -0.291 OA BRANCH 12 17 ATOM 14 C LIG 1 0.245 -1.839 -5.168 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.393 -1.048 -5.159 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.762 -0.366 -3.999 0.00 0.00 +0.003 A ATOM 17 C LIG 1 0.982 -0.476 -2.848 0.00 0.00 +0.035 A ATOM 18 C LIG 1 -0.166 -1.268 -2.857 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -0.535 -1.949 -4.017 0.00 0.00 +0.000 A ENDBRANCH 12 17 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 4608 REMARK Name = DCSD005475 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.110 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.148 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.079 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.199 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.037 -2.225 -0.115 0.00 0.00 +0.344 C ATOM 8 O LIG 1 5.193 -2.293 0.320 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 3.647 -2.699 -1.337 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 4.659 -3.310 -2.145 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 3 11 ATOM 11 O LIG 1 3.880 -2.228 2.724 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 3.743 -3.614 3.032 0.00 0.00 +0.253 C ENDBRANCH 3 11 BRANCH 5 13 ATOM 13 O LIG 1 -0.290 0.074 2.612 0.00 0.00 -0.286 OA ATOM 14 H LIG 1 -0.175 -0.019 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 4609 REMARK Name = DCSD005476 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.248 0.802 -0.055 0.00 0.00 +0.199 C ATOM 2 N LIG 1 -0.311 1.675 0.138 0.00 0.00 -0.139 NA ATOM 3 N LIG 1 0.915 0.967 0.376 0.00 0.00 -0.135 NA ATOM 4 C LIG 1 0.643 -0.297 0.311 0.00 0.00 +0.248 C ATOM 5 C LIG 1 -0.772 -0.600 0.021 0.00 0.00 +0.336 C ENDROOT BRANCH 5 6 ATOM 6 N LIG 1 -1.388 -1.231 1.189 0.00 0.00 +0.085 N ATOM 7 O LIG 1 -1.245 -0.674 2.296 0.00 0.00 +0.042 OA ATOM 8 O LIG 1 -2.009 -2.300 1.022 0.00 0.00 -0.576 OA ENDBRANCH 5 6 BRANCH 4 9 ATOM 9 C LIG 1 1.655 -1.351 0.521 0.00 0.00 +0.367 C ATOM 10 O LIG 1 2.289 -1.467 1.551 0.00 0.00 -0.243 OA BRANCH 9 11 ATOM 11 O LIG 1 1.720 -2.106 -0.600 0.00 0.00 -0.440 OA ATOM 12 C LIG 1 2.665 -3.180 -0.550 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 4 9 TORSDOF 3 ENDMDL MODEL 4610 REMARK Name = DCSD005477 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.114 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.145 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.044 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.039 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.052 -2.234 -0.119 0.00 0.00 +0.391 C ATOM 8 O LIG 1 5.001 -2.781 0.557 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 4.052 -2.193 -1.406 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 O LIG 1 3.880 -2.230 2.723 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 3.753 -2.205 4.143 0.00 0.00 +0.253 C ENDBRANCH 3 10 BRANCH 5 12 ATOM 12 S LIG 1 -0.614 0.250 2.815 0.00 0.00 -0.051 S ATOM 13 H LIG 1 -0.200 -0.019 4.062 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 4611 REMARK Name = DCSD005478 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.142 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.079 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.205 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.115 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.880 -2.228 2.724 0.00 0.00 -0.286 OA ATOM 8 H LIG 1 3.693 -2.155 3.673 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 4 9 ATOM 9 C LIG 1 4.037 -2.225 -0.115 0.00 0.00 +0.344 C ATOM 10 O LIG 1 5.193 -2.293 0.320 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 3.647 -2.699 -1.337 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 4.659 -3.310 -2.145 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 4 9 BRANCH 1 13 ATOM 13 O LIG 1 -0.290 0.074 2.612 0.00 0.00 -0.470 OA BRANCH 13 14 ATOM 14 C LIG 1 -1.314 0.664 1.813 0.00 0.00 +0.232 C BRANCH 14 18 ATOM 15 C LIG 1 -4.311 2.335 4.388 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -3.228 3.114 3.981 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -2.254 2.571 3.143 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -2.362 1.248 2.713 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -3.445 0.469 3.121 0.00 0.00 -0.001 A ATOM 20 C LIG 1 -4.419 1.013 3.959 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 4612 REMARK Name = DCSD005479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.020 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.092 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.056 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.155 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.107 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.021 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.323 0.094 2.615 0.00 0.00 -0.176 N ATOM 8 H LIG 1 -0.307 0.051 3.640 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -1.438 0.727 2.052 0.00 0.00 +0.246 C ATOM 10 O LIG 1 -1.679 0.894 0.861 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 -2.394 1.219 3.110 0.00 0.00 +0.097 C ENDBRANCH 5 7 BRANCH 2 12 ATOM 12 N LIG 1 4.011 -2.211 -0.073 0.00 0.00 -0.128 N ATOM 13 H LIG 1 4.724 -2.675 0.454 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 4.007 -2.232 -1.073 0.00 0.00 +0.000 HD ENDBRANCH 2 12 BRANCH 4 15 ATOM 15 O LIG 1 1.777 -1.111 4.038 0.00 0.00 -0.474 OA BRANCH 15 16 ATOM 16 C LIG 1 1.792 -2.396 4.656 0.00 0.00 +0.206 C ATOM 17 C LIG 1 1.065 -2.314 5.981 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 4 ENDMDL MODEL 4613 REMARK Name = DCSD005480 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.676 -0.470 1.073 0.00 0.00 +0.093 C ATOM 2 N LIG 1 0.907 -0.514 -0.184 0.00 0.00 -0.303 N ATOM 3 C LIG 1 2.077 -0.951 -0.926 0.00 0.00 +0.133 C ATOM 4 C LIG 1 -0.381 0.017 -0.858 0.00 0.00 +0.181 C ATOM 5 N LIG 1 -1.302 0.349 -0.009 0.00 0.00 -0.224 NA ATOM 6 C LIG 1 -0.707 0.061 1.327 0.00 0.00 +0.089 C ENDROOT BRANCH 4 7 ATOM 7 S LIG 1 -0.612 0.173 -2.571 0.00 0.00 -0.011 S ATOM 8 H LIG 1 -1.857 0.663 -2.532 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 6 9 ATOM 9 C LIG 1 -0.658 1.336 2.148 0.00 0.00 +0.157 C BRANCH 9 10 ATOM 10 C LIG 1 -1.976 1.626 2.829 0.00 0.00 +0.323 C ATOM 11 O LIG 1 -2.984 0.940 2.733 0.00 0.00 -0.250 OA BRANCH 10 12 ATOM 12 O LIG 1 -1.853 2.772 3.562 0.00 0.00 -0.448 OA BRANCH 12 13 ATOM 13 C LIG 1 -3.029 3.180 4.269 0.00 0.00 +0.209 C ATOM 14 C LIG 1 -2.731 4.457 5.026 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 6 9 TORSDOF 5 ENDMDL MODEL 4614 REMARK Name = DCSD005481 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.033 5.884 0.044 0.00 0.00 +0.013 A ATOM 2 C LIG 1 -3.223 6.829 0.673 0.00 0.00 +0.110 A ATOM 3 C LIG 1 -2.004 6.441 1.231 0.00 0.00 +0.148 A ATOM 4 C LIG 1 -1.597 5.109 1.161 0.00 0.00 +0.075 A ATOM 5 C LIG 1 -2.408 4.164 0.532 0.00 0.00 +0.150 A ATOM 6 C LIG 1 -3.626 4.552 -0.027 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -3.666 8.214 0.734 0.00 0.00 +0.344 C ATOM 8 O LIG 1 -3.375 9.002 1.643 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 -4.447 8.539 -0.341 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 -4.945 9.880 -0.396 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 3 11 ATOM 11 O LIG 1 -1.198 7.350 1.850 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 -0.233 8.017 1.039 0.00 0.00 +0.253 C ENDBRANCH 3 11 BRANCH 5 13 ATOM 13 O LIG 1 -1.994 2.811 0.459 0.00 0.00 -0.434 OA BRANCH 13 14 ATOM 14 C LIG 1 -1.228 2.236 -0.578 0.00 0.00 +0.237 C ATOM 15 S LIG 1 -0.727 3.175 -1.879 0.00 0.00 +0.006 S BRANCH 14 16 ATOM 16 N LIG 1 -0.972 0.872 -0.376 0.00 0.00 -0.270 N ATOM 17 C LIG 1 -0.200 0.043 -1.302 0.00 0.00 +0.116 C ATOM 18 C LIG 1 -1.466 0.157 0.801 0.00 0.00 +0.116 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 6 ENDMDL MODEL 4615 REMARK Name = DCSD005482 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.874 1.546 -0.506 0.00 0.00 +0.074 A ATOM 2 C LIG 1 -4.975 1.347 0.327 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -6.249 1.209 -0.224 0.00 0.00 +0.155 A ATOM 4 C LIG 1 -6.422 1.269 -1.606 0.00 0.00 +0.107 A ATOM 5 C LIG 1 -5.321 1.468 -2.439 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -4.047 1.607 -1.889 0.00 0.00 +0.018 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -7.692 1.132 -2.173 0.00 0.00 -0.176 N ATOM 8 H LIG 1 -8.468 0.987 -1.518 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -8.041 1.166 -3.528 0.00 0.00 +0.246 C ATOM 10 O LIG 1 -7.293 1.322 -4.488 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 -9.524 0.978 -3.727 0.00 0.00 +0.097 C ENDBRANCH 4 7 BRANCH 1 12 ATOM 12 N LIG 1 -2.593 1.685 0.047 0.00 0.00 -0.210 N ATOM 13 H LIG 1 -1.939 2.260 -0.465 0.00 0.00 +0.000 HD BRANCH 12 15 ATOM 14 C LIG 1 -0.881 1.265 1.739 0.00 0.00 +0.160 C ATOM 15 C LIG 1 -2.103 1.143 1.196 0.00 0.00 +0.102 C BRANCH 14 16 ATOM 16 C LIG 1 0.132 2.049 1.113 0.00 0.00 +0.108 C ATOM 17 N LIG 1 0.957 2.687 0.605 0.00 0.00 -0.191 NA ENDBRANCH 14 16 BRANCH 14 18 ATOM 18 C LIG 1 -0.629 0.546 3.022 0.00 0.00 +0.352 C ATOM 19 O LIG 1 -1.454 -0.141 3.608 0.00 0.00 -0.244 OA BRANCH 18 20 ATOM 20 O LIG 1 0.651 0.775 3.429 0.00 0.00 -0.445 OA BRANCH 20 21 ATOM 21 C LIG 1 1.034 0.142 4.655 0.00 0.00 +0.209 C ATOM 22 C LIG 1 2.474 0.494 4.963 0.00 0.00 +0.051 C ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 14 18 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 3 23 ATOM 23 O LIG 1 -7.312 1.014 0.608 0.00 0.00 -0.474 OA BRANCH 23 24 ATOM 24 C LIG 1 -7.281 -0.144 1.438 0.00 0.00 +0.206 C ATOM 25 C LIG 1 -8.700 -0.596 1.707 0.00 0.00 +0.051 C ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 9 ENDMDL MODEL 4616 REMARK Name = DCSD005483 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.845 -0.507 -1.906 0.00 0.00 -0.179 N ATOM 2 H LIG 1 1.243 -1.327 -2.360 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.001 -0.727 -0.825 0.00 0.00 +0.247 C ATOM 4 O LIG 1 -0.584 0.106 -0.140 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 1.974 3.190 -3.561 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.111 3.151 -2.465 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.737 1.924 -1.916 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.225 0.737 -2.463 0.00 0.00 +0.073 A ATOM 9 C LIG 1 2.087 0.777 -3.558 0.00 0.00 +0.017 A ATOM 10 C LIG 1 2.462 2.003 -4.107 0.00 0.00 +0.001 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 -0.149 -2.201 -0.544 0.00 0.00 +0.099 C ATOM 12 C LIG 1 -0.993 -2.405 0.725 0.00 0.00 +0.011 C ATOM 13 C LIG 1 0.031 -2.497 1.847 0.00 0.00 +0.001 C ATOM 14 C LIG 1 1.152 -3.305 1.218 0.00 0.00 +0.001 C ATOM 15 C LIG 1 1.236 -2.795 -0.220 0.00 0.00 +0.011 C BRANCH 11 16 ATOM 16 C LIG 1 -0.793 -2.859 -1.762 0.00 0.00 +0.160 C ATOM 17 C LIG 1 -2.145 -2.245 -2.082 0.00 0.00 +0.036 C BRANCH 16 18 ATOM 18 O LIG 1 0.072 -2.709 -2.881 0.00 0.00 -0.223 OA ATOM 19 H LIG 1 -0.368 -3.136 -3.633 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 11 16 ENDBRANCH 3 11 TORSDOF 4 ENDMDL MODEL 4617 REMARK Name = DCSD004337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.088 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.740 -1.091 4.087 0.00 0.00 -0.128 N ATOM 8 H LIG 1 2.504 -1.475 4.602 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.980 -0.632 4.545 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 3 10 ATOM 10 C LIG 1 4.001 -2.296 2.748 0.00 0.00 +0.210 C BRANCH 10 11 ATOM 11 O LIG 1 4.825 -1.287 3.318 0.00 0.00 -0.215 OA ATOM 12 H LIG 1 5.540 -1.743 3.792 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 3 ENDMDL MODEL 4618 REMARK Name = DCSD004338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 3 BR LIG 1 4.383 -2.407 -0.304 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.007 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.030 A ATOM 7 I LIG 1 -0.843 0.370 2.958 0.00 0.00 -0.043 I ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT TORSDOF 0 ENDMDL MODEL 4619 REMARK Name = DCSD004340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.230 -1.382 -1.754 0.00 0.00 +0.126 A ATOM 2 C LIG 1 0.089 -0.982 -0.443 0.00 0.00 +0.396 A ATOM 3 N LIG 1 0.557 -1.986 0.304 0.00 0.00 -0.077 NA ATOM 4 N LIG 1 0.534 -3.030 -0.541 0.00 0.00 -0.136 N ATOM 5 H LIG 1 0.850 -3.930 -0.200 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 0.071 -2.722 -1.786 0.00 0.00 +0.190 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.001 0.266 0.191 0.00 0.00 +0.103 N ATOM 8 O LIG 1 0.352 0.381 1.399 0.00 0.00 +0.043 OA ATOM 9 O LIG 1 -0.435 1.264 -0.450 0.00 0.00 -0.575 OA ENDBRANCH 2 7 BRANCH 6 10 ATOM 10 C LIG 1 -0.078 -3.676 -2.965 0.00 0.00 +0.407 C ATOM 11 O LIG 1 -0.529 -3.186 -4.039 0.00 0.00 -0.239 OA ATOM 12 O LIG 1 0.263 -4.877 -2.770 0.00 0.00 -0.239 OA ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 4620 REMARK Name = DCSD004341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.021 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.097 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.132 A ATOM 4 BR LIG 1 1.020 -2.321 5.127 0.00 0.00 -0.027 Br ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.139 A ATOM 7 CL LIG 1 -2.089 -1.811 0.818 0.00 0.00 -0.061 Cl ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.032 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 2.821 -0.263 3.572 0.00 0.00 -0.177 N ATOM 10 H LIG 1 2.971 -0.698 4.489 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 3.822 0.623 3.151 0.00 0.00 +0.246 C ATOM 12 O LIG 1 3.863 1.260 2.104 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 4.928 0.740 4.170 0.00 0.00 +0.097 C ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 4621 REMARK Name = DCSD004342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.322 0.604 2.155 0.00 0.00 +0.119 A ATOM 2 N LIG 1 -0.209 -0.019 3.258 0.00 0.00 -0.222 N ATOM 3 H LIG 1 -0.058 0.262 4.223 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.959 -1.054 2.867 0.00 0.00 +0.179 A ATOM 5 N LIG 1 -0.915 -1.103 1.532 0.00 0.00 -0.297 N ATOM 6 C LIG 1 -0.125 -0.082 1.061 0.00 0.00 +0.099 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.599 -2.084 0.715 0.00 0.00 +0.222 C BRANCH 7 8 ATOM 8 C LIG 1 -1.125 -3.468 1.124 0.00 0.00 +0.388 C ATOM 9 O LIG 1 -2.032 -4.248 1.530 0.00 0.00 -0.243 OA ATOM 10 O LIG 1 0.115 -3.670 0.995 0.00 0.00 -0.243 OA ENDBRANCH 7 8 ENDBRANCH 5 7 TORSDOF 2 ENDMDL MODEL 4622 REMARK Name = DCSD004345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.088 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.225 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.170 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.038 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.015 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.014 -2.073 4.693 0.00 0.00 -0.107 N ATOM 8 H LIG 1 0.391 -2.754 5.069 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.875 -1.842 5.138 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 1 10 ATOM 10 C LIG 1 -0.072 0.133 -0.307 0.00 0.00 +0.102 C ATOM 11 N LIG 1 -0.315 0.583 -1.349 0.00 0.00 -0.191 NA ENDBRANCH 1 10 TORSDOF 2 ENDMDL MODEL 4623 REMARK Name = DCSD004347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -0.084 0.155 -0.363 0.00 0.00 +0.033 C ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.096 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.170 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.037 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 1.013 -2.072 4.693 0.00 0.00 -0.107 N ATOM 9 H LIG 1 0.391 -2.752 5.070 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.874 -1.840 5.138 0.00 0.00 +0.000 HD ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 4624 REMARK Name = DCSD004348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.084 0.006 0.170 0.00 0.00 +0.053 C ATOM 2 C LIG 1 1.516 1.375 0.677 0.00 0.00 +0.171 C ATOM 3 C LIG 1 1.589 1.237 2.196 0.00 0.00 +0.121 C ATOM 4 N LIG 1 1.091 -0.108 2.489 0.00 0.00 -0.215 NA ATOM 5 H LIG 1 1.603 -0.474 3.293 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.420 -0.921 1.323 0.00 0.00 +0.091 C ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 2.803 1.681 0.154 0.00 0.00 -0.222 OA ATOM 8 H LIG 1 3.043 2.557 0.497 0.00 0.00 +0.000 HD ENDBRANCH 2 7 TORSDOF 1 ENDMDL MODEL 4625 REMARK Name = DCSD004349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.079 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.070 A ATOM 3 CL LIG 1 4.135 -2.375 2.945 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.054 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.197 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.043 A ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.014 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 4.010 -2.208 -0.123 0.00 0.00 +0.101 C ATOM 9 N LIG 1 4.891 -2.675 -0.715 0.00 0.00 -0.191 NA ENDBRANCH 1 8 BRANCH 5 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.286 OA ATOM 11 H LIG 1 -0.175 -0.018 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 4626 REMARK Name = DCSD004353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.079 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.069 A ATOM 3 CL LIG 1 4.136 -2.373 2.945 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.090 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.019 A ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -0.326 0.097 2.636 0.00 0.00 -0.128 N ATOM 9 H LIG 1 -0.322 0.117 3.635 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -1.038 0.563 2.109 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 1 11 ATOM 11 C LIG 1 4.009 -2.208 -0.123 0.00 0.00 +0.101 C ATOM 12 N LIG 1 4.891 -2.676 -0.715 0.00 0.00 -0.191 NA ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 4627 REMARK Name = DCSD004355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.657 -1.654 1.340 0.00 0.00 +0.155 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.541 -2.213 2.436 0.00 0.00 +0.247 C ATOM 3 CL LIG 1 3.986 -2.932 1.775 0.00 0.00 -0.041 Cl ATOM 4 O LIG 1 2.261 -2.157 3.629 0.00 0.00 -0.277 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 0.901 -0.517 1.864 0.00 0.00 -0.263 NA ATOM 6 C LIG 1 1.751 0.671 1.938 0.00 0.00 +0.090 C ATOM 7 C LIG 1 -0.272 -0.255 1.031 0.00 0.00 +0.090 C ENDBRANCH 1 5 TORSDOF 2 ENDMDL MODEL 4628 REMARK Name = DCSD004356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.023 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.235 NA ATOM 4 CA LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.188 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.164 A ATOM 6 F LIG 1 2.765 -0.295 3.567 0.00 0.00 -0.202 F ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.033 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 0.984 -2.119 4.741 0.00 0.00 +0.407 C ATOM 9 OXT LIG 1 2.058 -1.796 5.372 0.00 0.00 -0.239 OA ATOM 10 O LIG 1 0.122 -2.948 5.218 0.00 0.00 -0.239 OA ENDBRANCH 4 8 TORSDOF 1 ENDMDL MODEL 4629 REMARK Name = DCSD004357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.016 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.112 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.179 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.377 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.097 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.081 0.149 -0.345 0.00 0.00 +0.389 C ATOM 8 O LIG 1 0.747 0.986 -0.871 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -1.170 -0.206 -0.938 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 1.050 -2.056 4.705 0.00 0.00 +0.101 N ATOM 11 O LIG 1 0.257 -2.868 5.228 0.00 0.00 +0.043 OA ATOM 12 O LIG 1 2.112 -1.695 5.258 0.00 0.00 -0.575 OA ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 4630 REMARK Name = DCSD004360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.368 -0.697 0.286 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.232 0.732 0.012 0.00 0.00 +0.019 A ATOM 3 C LIG 1 1.030 1.306 -0.174 0.00 0.00 +0.082 A ATOM 4 N LIG 1 -0.107 0.517 -0.103 0.00 0.00 -0.283 N ATOM 5 C LIG 1 -0.024 -1.015 0.187 0.00 0.00 +0.148 A ATOM 6 N LIG 1 -1.203 -1.550 0.208 0.00 0.00 -0.225 NA ATOM 7 C LIG 1 -2.069 -0.477 -0.048 0.00 0.00 +0.125 A ATOM 8 C LIG 1 -1.473 0.719 -0.231 0.00 0.00 +0.165 A ATOM 9 C LIG 1 1.332 -1.552 0.376 0.00 0.00 +0.037 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -2.158 2.024 -0.519 0.00 0.00 +0.405 C ATOM 11 O LIG 1 -1.491 2.852 -1.211 0.00 0.00 -0.239 OA ATOM 12 O LIG 1 -3.324 2.149 -0.037 0.00 0.00 -0.239 OA ENDBRANCH 8 10 TORSDOF 1 ENDMDL MODEL 4631 REMARK Name = DCSD004361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.018 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.089 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.018 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.030 A ATOM 6 I LIG 1 -0.843 0.370 2.958 0.00 0.00 -0.043 I ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.012 -2.210 -0.073 0.00 0.00 -0.128 N ATOM 9 H LIG 1 4.724 -2.675 0.453 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 4.008 -2.230 -1.073 0.00 0.00 +0.000 HD ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 4632 REMARK Name = DCSD004364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.078 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.317 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.209 A ATOM 4 F LIG 1 3.866 -2.222 2.707 0.00 0.00 -0.198 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.043 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 7 BR LIG 1 -0.697 0.293 2.868 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 4.017 -2.214 -0.081 0.00 0.00 +0.083 N ATOM 10 O LIG 1 4.940 -2.744 0.583 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 4.033 -2.182 -1.335 0.00 0.00 -0.576 OA ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 4633 REMARK Name = DCSD004365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.082 -0.779 0.462 0.00 0.00 +0.114 A ATOM 2 C LIG 1 0.686 -0.763 0.337 0.00 0.00 +0.394 A ATOM 3 N LIG 1 0.230 -2.002 0.748 0.00 0.00 -0.100 N ATOM 4 H LIG 1 -0.727 -2.330 0.785 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 1.334 -2.853 1.152 0.00 0.00 -0.248 N ATOM 6 C LIG 1 2.459 -2.078 0.967 0.00 0.00 +0.075 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.187 0.236 -0.102 0.00 0.00 +0.103 N ATOM 8 O LIG 1 -1.433 0.017 -0.129 0.00 0.00 +0.043 OA ATOM 9 O LIG 1 0.272 1.357 -0.470 0.00 0.00 -0.575 OA ENDBRANCH 2 7 BRANCH 6 10 ATOM 10 C LIG 1 3.773 -2.641 1.284 0.00 0.00 +0.113 C ATOM 11 BR LIG 1 4.894 -2.689 -0.316 0.00 0.00 -0.074 Br ENDBRANCH 6 10 BRANCH 5 12 ATOM 12 C LIG 1 1.231 -4.194 1.632 0.00 0.00 +0.140 C BRANCH 12 13 ATOM 13 C LIG 1 1.386 -4.253 3.142 0.00 0.00 +0.094 C ATOM 14 BR LIG 1 -0.039 -3.233 3.990 0.00 0.00 -0.079 Br ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 4 ENDMDL MODEL 4634 REMARK Name = DCSD004366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.041 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.103 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.215 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.224 A ATOM 5 CL LIG 1 -2.869 -1.321 3.435 0.00 0.00 -0.041 Cl ATOM 6 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.215 NA ATOM 7 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.103 A ENDROOT TORSDOF 0 ENDMDL MODEL 4635 REMARK Name = DCSD004367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.380 -0.040 -1.044 0.00 0.00 +0.122 A ATOM 2 N LIG 1 -3.268 -0.529 -0.388 0.00 0.00 -0.164 NA ATOM 3 N LIG 1 -2.336 0.422 -0.476 0.00 0.00 -0.209 N ATOM 4 C LIG 1 -2.930 1.612 -1.264 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -2.355 2.723 -1.566 0.00 0.00 -0.225 NA ATOM 6 C LIG 1 -3.147 3.598 -2.283 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -4.420 3.381 -2.669 0.00 0.00 +0.054 C ATOM 8 BR LIG 1 -5.394 4.646 -3.639 0.00 0.00 -0.047 Br ATOM 9 C LIG 1 -5.165 2.103 -2.353 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -4.296 1.181 -1.586 0.00 0.00 +0.057 A ENDROOT BRANCH 1 18 ATOM 11 C LIG 1 -5.792 -1.758 -0.107 0.00 0.00 +0.083 A ATOM 12 C LIG 1 -7.000 -2.604 -0.212 0.00 0.00 +0.283 A ATOM 13 O LIG 1 -7.285 -3.419 0.659 0.00 0.00 -0.265 OA ATOM 14 N LIG 1 -7.737 -2.377 -1.358 0.00 0.00 -0.175 N ATOM 15 H LIG 1 -8.582 -2.922 -1.501 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -7.386 -1.444 -2.325 0.00 0.00 +0.223 A ATOM 17 N LIG 1 -6.315 -0.707 -2.212 0.00 0.00 -0.212 NA ATOM 18 C LIG 1 -5.536 -0.885 -1.093 0.00 0.00 +0.108 A BRANCH 16 19 ATOM 19 N LIG 1 -8.225 -1.352 -3.386 0.00 0.00 -0.278 N ATOM 20 C LIG 1 -7.734 -1.040 -4.723 0.00 0.00 +0.094 C ATOM 21 C LIG 1 -8.540 0.093 -5.350 0.00 0.00 +0.022 C ATOM 22 C LIG 1 -10.041 -0.197 -5.293 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -10.485 -0.508 -3.864 0.00 0.00 +0.022 C ATOM 24 C LIG 1 -9.650 -1.634 -3.259 0.00 0.00 +0.094 C ENDBRANCH 16 19 ENDBRANCH 1 18 BRANCH 3 25 ATOM 25 C LIG 1 -0.971 0.372 0.072 0.00 0.00 +0.223 C ATOM 26 O LIG 1 -0.818 -0.405 1.264 0.00 0.00 -0.334 OA ATOM 27 C LIG 1 0.511 -0.357 1.782 0.00 0.00 +0.144 C ATOM 28 C LIG 1 1.498 -0.942 0.781 0.00 0.00 +0.032 C ATOM 29 C LIG 1 1.392 -0.226 -0.560 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -0.059 -0.174 -1.032 0.00 0.00 +0.056 C ENDBRANCH 3 25 TORSDOF 3 ENDMDL MODEL 4636 REMARK Name = DCSD004368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.009 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.105 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.293 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.075 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.732 -1.087 4.097 0.00 0.00 +0.081 N ATOM 8 O LIG 1 2.233 -0.130 4.732 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 1.173 -2.051 4.670 0.00 0.00 -0.576 OA ENDBRANCH 4 7 BRANCH 3 10 ATOM 10 C LIG 1 3.978 -2.284 2.721 0.00 0.00 +0.190 C ATOM 11 O LIG 1 4.669 -1.616 3.514 0.00 0.00 -0.290 OA BRANCH 10 12 ATOM 12 C LIG 1 4.274 -3.762 2.473 0.00 0.00 +0.137 C ATOM 13 BR LIG 1 4.947 -4.617 4.084 0.00 0.00 -0.072 Br ENDBRANCH 10 12 ENDBRANCH 3 10 TORSDOF 3 ENDMDL MODEL 4637 REMARK Name = DCSD004369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.336 -1.520 6.037 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 S LIG 1 -0.164 0.218 5.538 0.00 0.00 +0.000 S BRANCH 2 3 ATOM 3 S LIG 1 -2.112 0.862 5.622 0.00 0.00 +0.000 S BRANCH 3 4 ATOM 4 C LIG 1 -2.215 1.413 7.262 0.00 0.00 +0.000 C ATOM 5 S LIG 1 -3.739 1.293 8.092 0.00 0.00 +0.000 S ATOM 6 C LIG 1 -2.887 1.543 9.660 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -1.646 2.321 9.247 0.00 0.00 +0.000 C ATOM 8 N LIG 1 -1.201 1.890 7.904 0.00 0.00 +0.000 NA ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 -0.452 -1.636 7.555 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 -0.596 -3.102 7.979 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 -0.790 -3.270 9.480 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 S LIG 1 -1.006 -4.953 9.962 0.00 0.00 +0.000 S ATOM 13 O LIG 1 -2.206 -5.359 9.230 0.00 0.00 -0.330 OA ATOM 14 O LIG 1 -1.170 -4.867 11.413 0.00 0.00 -0.330 OA ATOM 15 O LIG 1 0.232 -5.591 9.518 0.00 0.00 -0.330 OA ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 7 ENDMDL MODEL 4638 REMARK Name = DCSD004370 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.187 1.907 -0.116 0.00 0.00 +0.107 A ATOM 2 N LIG 1 1.403 1.186 0.056 0.00 0.00 -0.220 NA ATOM 3 C LIG 1 1.012 -0.046 0.101 0.00 0.00 +0.180 A ATOM 4 S LIG 1 1.734 -1.604 0.281 0.00 0.00 -0.048 S ATOM 5 C LIG 1 0.107 -2.366 0.174 0.00 0.00 +0.062 A ATOM 6 C LIG 1 -0.912 -1.491 0.012 0.00 0.00 +0.149 A ATOM 7 N LIG 1 -0.499 -0.175 -0.040 0.00 0.00 -0.278 N ATOM 8 C LIG 1 -0.925 1.123 -0.170 0.00 0.00 +0.101 A ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 -0.532 5.495 0.711 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -0.513 4.101 0.759 0.00 0.00 +0.008 A ATOM 11 C LIG 1 0.193 3.380 -0.204 0.00 0.00 +0.088 A ATOM 12 C LIG 1 0.879 4.053 -1.215 0.00 0.00 +0.291 A ATOM 13 C LIG 1 0.860 5.447 -1.263 0.00 0.00 +0.075 A ATOM 14 C LIG 1 0.154 6.168 -0.300 0.00 0.00 +0.006 A BRANCH 12 15 ATOM 15 N LIG 1 1.607 3.347 -2.215 0.00 0.00 +0.081 N ATOM 16 O LIG 1 1.018 3.016 -3.270 0.00 0.00 +0.042 OA ATOM 17 O LIG 1 2.814 3.080 -2.008 0.00 0.00 -0.576 OA ENDBRANCH 12 15 ENDBRANCH 1 11 BRANCH 6 18 ATOM 18 C LIG 1 -2.300 -1.915 -0.094 0.00 0.00 +0.358 C ATOM 19 O LIG 1 -3.243 -1.144 -0.241 0.00 0.00 -0.243 OA BRANCH 18 20 ATOM 20 O LIG 1 -2.359 -3.271 -0.004 0.00 0.00 -0.444 OA BRANCH 20 21 ATOM 21 C LIG 1 -3.668 -3.844 -0.092 0.00 0.00 +0.209 C ATOM 22 C LIG 1 -3.556 -5.349 0.025 0.00 0.00 +0.051 C ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 6 18 TORSDOF 5 ENDMDL MODEL 4639 REMARK Name = DCSD004371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.413 0.590 -1.149 0.00 0.00 +0.107 A ATOM 2 N LIG 1 0.295 1.468 -1.068 0.00 0.00 -0.220 NA ATOM 3 C LIG 1 -0.502 0.859 -0.253 0.00 0.00 +0.179 A ATOM 4 S LIG 1 -2.056 1.126 0.444 0.00 0.00 -0.048 S ATOM 5 C LIG 1 -1.921 -0.431 1.329 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -0.772 -1.119 1.115 0.00 0.00 +0.083 A ATOM 7 N LIG 1 0.076 -0.461 0.238 0.00 0.00 -0.284 N ATOM 8 C LIG 1 1.295 -0.534 -0.389 0.00 0.00 +0.101 A ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 4.027 0.338 -3.829 0.00 0.00 +0.001 A ATOM 10 C LIG 1 2.932 0.052 -3.013 0.00 0.00 +0.008 A ATOM 11 C LIG 1 2.578 0.930 -1.988 0.00 0.00 +0.088 A ATOM 12 C LIG 1 3.319 2.094 -1.779 0.00 0.00 +0.291 A ATOM 13 C LIG 1 4.414 2.379 -2.595 0.00 0.00 +0.075 A ATOM 14 C LIG 1 4.767 1.501 -3.620 0.00 0.00 +0.006 A BRANCH 12 15 ATOM 15 N LIG 1 2.987 3.009 -0.741 0.00 0.00 +0.081 N ATOM 16 O LIG 1 3.504 2.855 0.389 0.00 0.00 +0.042 OA ATOM 17 O LIG 1 2.187 3.941 -0.990 0.00 0.00 -0.576 OA ENDBRANCH 12 15 ENDBRANCH 1 11 BRANCH 6 18 ATOM 18 C LIG 1 -0.405 -2.428 1.720 0.00 0.00 +0.226 C BRANCH 18 19 ATOM 19 O LIG 1 0.784 -2.299 2.484 0.00 0.00 -0.213 OA ATOM 20 H LIG 1 0.978 -3.176 2.854 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 6 18 TORSDOF 4 ENDMDL MODEL 4640 REMARK Name = DCSD004372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.944 -2.266 2.784 0.00 0.00 +0.201 C ATOM 2 O LIG 1 5.105 -1.845 2.692 0.00 0.00 -0.286 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 3.232 -5.543 5.447 0.00 0.00 +0.005 A ATOM 4 C LIG 1 4.257 -4.636 5.716 0.00 0.00 +0.030 A ATOM 5 C LIG 1 4.489 -3.568 4.848 0.00 0.00 +0.145 A ATOM 6 F LIG 1 5.477 -2.703 5.116 0.00 0.00 -0.204 F ATOM 7 C LIG 1 3.696 -3.408 3.712 0.00 0.00 +0.094 A ATOM 8 C LIG 1 2.671 -4.315 3.444 0.00 0.00 +0.145 A ATOM 9 F LIG 1 1.903 -4.171 2.354 0.00 0.00 -0.204 F ATOM 10 C LIG 1 2.439 -5.383 4.311 0.00 0.00 +0.030 A ENDBRANCH 1 7 BRANCH 1 11 ATOM 11 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.057 A ATOM 12 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.092 A ATOM 13 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 14 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ATOM 15 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 16 CL LIG 1 -0.567 0.224 2.786 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.016 A BRANCH 12 18 ATOM 18 N LIG 1 4.003 -2.208 -0.093 0.00 0.00 -0.128 N ATOM 19 H LIG 1 4.721 -2.675 0.421 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 3.983 -2.221 -1.092 0.00 0.00 +0.000 HD ENDBRANCH 12 18 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 4641 REMARK Name = DCSD004373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.338 -1.897 -2.998 0.00 0.00 +0.201 C ATOM 2 N LIG 1 -4.717 -1.772 -2.968 0.00 0.00 -0.211 NA ATOM 3 C LIG 1 -5.209 -0.857 -2.200 0.00 0.00 +0.161 C ATOM 4 CL LIG 1 -6.866 -0.554 -2.067 0.00 0.00 -0.060 Cl ATOM 5 C LIG 1 -4.277 -0.068 -1.396 0.00 0.00 +0.145 C ATOM 6 N LIG 1 -4.334 1.193 -1.121 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 -3.107 1.444 -0.548 0.00 0.00 +0.181 C ATOM 8 N LIG 1 -2.336 0.422 -0.476 0.00 0.00 -0.272 N ATOM 9 C LIG 1 -3.042 -0.774 -0.966 0.00 0.00 +0.169 C ATOM 10 N LIG 1 -2.485 -1.440 -2.133 0.00 0.00 -0.205 NA ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -0.971 0.372 0.072 0.00 0.00 +0.207 C ATOM 12 O LIG 1 -0.592 -0.879 0.655 0.00 0.00 -0.335 OA ATOM 13 C LIG 1 0.715 -0.841 1.228 0.00 0.00 +0.144 C ATOM 14 C LIG 1 1.761 -0.551 0.161 0.00 0.00 +0.032 C ATOM 15 C LIG 1 1.434 0.743 -0.575 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -0.011 0.734 -1.066 0.00 0.00 +0.054 C ENDBRANCH 8 11 TORSDOF 1 ENDMDL MODEL 4642 REMARK Name = DCSD004374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.108 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.229 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.139 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.069 A ATOM 6 C LIG 1 1.013 1.760 4.166 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -2.697 -1.214 3.358 0.00 0.00 +0.074 C ATOM 8 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.112 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 1.738 1.621 1.319 0.00 0.00 +0.390 C ATOM 10 O LIG 1 2.892 1.044 1.301 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 1.562 2.818 0.873 0.00 0.00 -0.240 OA ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 4643 REMARK Name = DCSD004375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.110 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.215 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.224 A ATOM 4 CL LIG 1 -2.869 -1.321 3.435 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.215 NA ATOM 6 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.110 A ATOM 7 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.118 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 1.741 1.628 1.343 0.00 0.00 +0.391 C ATOM 9 O LIG 1 2.025 1.538 0.087 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 2.443 2.349 2.152 0.00 0.00 -0.240 OA ENDBRANCH 7 8 TORSDOF 1 ENDMDL MODEL 4644 REMARK Name = DCSD004376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.120 -0.801 -1.032 0.00 0.00 -0.213 N ATOM 2 N LIG 1 -1.136 -0.399 -0.762 0.00 0.00 -0.160 NA ATOM 3 C LIG 1 -1.078 0.317 0.416 0.00 0.00 +0.175 C ATOM 4 C LIG 1 0.172 0.418 0.913 0.00 0.00 +0.058 C ATOM 5 C LIG 1 1.109 -0.310 -0.028 0.00 0.00 +0.172 C ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 0.607 1.061 2.131 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.522 2.112 2.078 0.00 0.00 +0.012 A ATOM 8 C LIG 1 1.941 2.732 3.255 0.00 0.00 +0.059 A ATOM 9 CL LIG 1 3.071 4.029 3.189 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 1.444 2.302 4.485 0.00 0.00 +0.023 A ATOM 11 C LIG 1 0.529 1.250 4.539 0.00 0.00 +0.059 A ATOM 12 CL LIG 1 -0.083 0.719 6.057 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 0.110 0.630 3.362 0.00 0.00 +0.012 A ENDBRANCH 4 6 BRANCH 1 19 ATOM 14 C LIG 1 1.974 -2.279 -3.847 0.00 0.00 +0.097 A ATOM 15 C LIG 1 1.027 -3.174 -4.344 0.00 0.00 +0.150 A ATOM 16 F LIG 1 1.303 -3.943 -5.408 0.00 0.00 -0.203 F ATOM 17 C LIG 1 -0.223 -3.276 -3.734 0.00 0.00 +0.032 A ATOM 18 C LIG 1 -0.526 -2.483 -2.627 0.00 0.00 +0.021 A ATOM 19 C LIG 1 0.421 -1.588 -2.130 0.00 0.00 +0.085 A ATOM 20 C LIG 1 1.671 -1.486 -2.740 0.00 0.00 +0.032 A BRANCH 14 21 ATOM 21 C LIG 1 3.256 -2.171 -4.471 0.00 0.00 +0.103 C ATOM 22 N LIG 1 4.296 -2.083 -4.977 0.00 0.00 -0.191 NA ENDBRANCH 14 21 ENDBRANCH 1 19 BRANCH 3 23 ATOM 23 C LIG 1 -2.341 0.862 0.987 0.00 0.00 +0.437 C ATOM 24 F LIG 1 -2.297 2.209 1.090 0.00 0.00 -0.164 F ATOM 25 F LIG 1 -2.578 0.367 2.222 0.00 0.00 -0.164 F ATOM 26 F LIG 1 -3.404 0.548 0.213 0.00 0.00 -0.164 F ENDBRANCH 3 23 BRANCH 5 27 ATOM 27 N LIG 1 1.905 -1.337 0.635 0.00 0.00 -0.107 NA ATOM 28 H LIG 1 2.220 -2.113 0.092 0.00 0.00 +0.000 HD ATOM 29 H LIG 1 2.276 -1.135 1.539 0.00 0.00 +0.000 HD ENDBRANCH 5 27 TORSDOF 5 ENDMDL MODEL 4645 REMARK Name = DCSD004377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.185 -3.125 -0.349 0.00 0.00 +0.285 A ATOM 2 O LIG 1 0.704 -1.957 0.119 0.00 0.00 -0.435 OA ATOM 3 C LIG 1 -0.209 -1.024 -0.270 0.00 0.00 +0.149 A ATOM 4 C LIG 1 0.067 0.371 0.092 0.00 0.00 +0.074 C ATOM 5 CA LIG 1 -1.215 -1.673 -0.942 0.00 0.00 +0.194 A ATOM 6 N LIG 1 -0.956 -3.018 -0.990 0.00 0.00 -0.198 NA ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.444 -1.008 -1.552 0.00 0.00 +0.408 C ATOM 8 OXT LIG 1 -2.535 0.245 -1.422 0.00 0.00 -0.239 OA ATOM 9 O LIG 1 -3.268 -1.767 -2.137 0.00 0.00 -0.239 OA ENDBRANCH 5 7 TORSDOF 1 ENDMDL MODEL 4646 REMARK Name = DCSD004378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.603 -0.542 1.653 0.00 0.00 +0.139 C ATOM 2 C LIG 1 -0.562 -0.856 1.054 0.00 0.00 +0.038 C ATOM 3 C LIG 1 -0.800 -0.358 -0.276 0.00 0.00 +0.022 C ATOM 4 C LIG 1 0.377 0.021 -1.125 0.00 0.00 +0.082 C ATOM 5 N LIG 1 -0.191 0.932 -2.142 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -1.474 0.799 -1.964 0.00 0.00 +0.099 C ATOM 7 C LIG 1 1.488 0.613 -0.306 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -1.954 -0.001 -0.834 0.00 0.00 +0.022 C ATOM 9 C LIG 1 1.591 0.309 1.002 0.00 0.00 +0.038 C ENDROOT BRANCH 1 10 ATOM 10 O LIG 1 0.921 -0.918 2.937 0.00 0.00 -0.471 OA BRANCH 10 11 ATOM 11 C LIG 1 0.389 -2.175 3.286 0.00 0.00 +0.232 C BRANCH 11 15 ATOM 12 C LIG 1 2.573 -3.741 6.630 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.444 -2.949 6.843 0.00 0.00 -0.000 A ATOM 14 C LIG 1 0.734 -2.440 5.755 0.00 0.00 -0.001 A ATOM 15 C LIG 1 1.153 -2.723 4.455 0.00 0.00 +0.021 A ATOM 16 C LIG 1 2.282 -3.515 4.243 0.00 0.00 -0.001 A ATOM 17 C LIG 1 2.992 -4.024 5.330 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 4647 REMARK Name = DCSD004379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.097 A ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.150 A ATOM 3 F LIG 1 -0.280 0.072 2.588 0.00 0.00 -0.203 F ATOM 4 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.032 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.020 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.088 A ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.030 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.760 -1.102 4.104 0.00 0.00 +0.103 C ATOM 9 N LIG 1 1.728 -1.122 5.264 0.00 0.00 -0.191 NA ENDBRANCH 1 8 BRANCH 6 10 ATOM 10 N LIG 1 4.011 -2.211 -0.074 0.00 0.00 -0.130 N ATOM 11 H LIG 1 4.745 -2.633 0.476 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 N LIG 1 4.238 -1.974 -1.410 0.00 0.00 +0.004 NA ATOM 13 H LIG 1 5.064 -1.383 -1.498 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 4.476 -2.858 -1.855 0.00 0.00 +0.000 HD ENDBRANCH 10 12 ENDBRANCH 6 10 TORSDOF 3 ENDMDL MODEL 4648 REMARK Name = DCSD004380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.072 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.014 A ATOM 4 C LIG 1 3.975 -2.281 2.798 0.00 0.00 +0.031 C ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.086 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.036 -2.221 -0.120 0.00 0.00 +0.341 C ATOM 9 O LIG 1 4.360 -3.413 -0.053 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 O LIG 1 4.678 -1.293 -0.891 0.00 0.00 -0.441 OA ATOM 11 C LIG 1 5.795 -1.754 -1.659 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 2 8 BRANCH 6 12 ATOM 12 N LIG 1 -0.328 0.094 2.636 0.00 0.00 -0.130 N ATOM 13 H LIG 1 -0.329 0.062 3.645 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 N LIG 1 -1.490 0.433 1.983 0.00 0.00 +0.004 NA ATOM 15 H LIG 1 -2.222 -0.216 2.267 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -1.785 1.351 2.313 0.00 0.00 +0.000 HD ENDBRANCH 12 14 ENDBRANCH 6 12 TORSDOF 4 ENDMDL MODEL 4649 REMARK Name = DCSD004381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.103 -1.710 0.811 0.00 0.00 +0.005 C ATOM 2 C LIG 1 0.710 -1.649 -0.406 0.00 0.00 +0.071 C ATOM 3 C LIG 1 0.866 -0.481 -1.064 0.00 0.00 +0.005 C ATOM 4 C LIG 1 0.253 0.707 -0.529 0.00 0.00 +0.019 C ATOM 5 C LIG 1 -0.074 0.751 0.933 0.00 0.00 +0.081 C ATOM 6 N LIG 1 -1.101 1.809 1.041 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 -1.077 2.357 -0.140 0.00 0.00 +0.099 C ATOM 8 C LIG 1 -0.247 1.750 -1.185 0.00 0.00 +0.022 C ATOM 9 C LIG 1 -0.505 -0.592 1.444 0.00 0.00 +0.019 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 1.279 -2.942 -0.904 0.00 0.00 +0.419 C ATOM 11 F LIG 1 2.626 -2.898 -0.942 0.00 0.00 -0.166 F ATOM 12 F LIG 1 0.839 -3.216 -2.149 0.00 0.00 -0.166 F ATOM 13 F LIG 1 0.920 -3.966 -0.104 0.00 0.00 -0.166 F ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 4650 REMARK Name = DCSD004382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.408 -2.237 3.015 0.00 0.00 +0.232 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 3.948 -2.073 5.823 0.00 0.00 +0.006 A ATOM 3 C LIG 1 3.306 -2.807 6.820 0.00 0.00 +0.076 A ATOM 4 C LIG 1 2.046 -3.356 6.580 0.00 0.00 +0.006 A ATOM 5 C LIG 1 1.429 -3.171 5.343 0.00 0.00 -0.001 A ATOM 6 C LIG 1 2.072 -2.437 4.346 0.00 0.00 +0.021 A ATOM 7 C LIG 1 3.332 -1.888 4.586 0.00 0.00 -0.001 A BRANCH 3 8 ATOM 8 C LIG 1 3.948 -2.999 8.111 0.00 0.00 +0.341 C ATOM 9 O LIG 1 5.061 -2.550 8.413 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 O LIG 1 3.167 -3.741 8.956 0.00 0.00 -0.441 OA ATOM 11 C LIG 1 3.692 -3.998 10.262 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 3 8 ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 O LIG 1 0.921 -0.918 2.937 0.00 0.00 -0.471 OA BRANCH 12 13 ATOM 13 C LIG 1 0.700 -0.507 1.644 0.00 0.00 +0.139 C ATOM 14 C LIG 1 0.279 -1.330 0.664 0.00 0.00 +0.038 C ATOM 15 C LIG 1 0.031 -0.769 -0.639 0.00 0.00 +0.022 C ATOM 16 C LIG 1 0.707 0.518 -1.009 0.00 0.00 +0.082 C ATOM 17 N LIG 1 -0.121 1.055 -2.110 0.00 0.00 -0.244 NA ATOM 18 C LIG 1 -0.909 0.058 -2.392 0.00 0.00 +0.099 C ATOM 19 C LIG 1 0.847 1.435 0.173 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -0.876 -1.135 -1.541 0.00 0.00 +0.022 C ATOM 21 C LIG 1 0.870 0.923 1.418 0.00 0.00 +0.038 C ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 5 ENDMDL MODEL 4651 REMARK Name = DCSD004383 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.036 -2.225 -0.088 0.00 0.00 +0.171 A ATOM 2 O LIG 1 5.243 -2.148 0.539 0.00 0.00 -0.431 OA ATOM 3 C LIG 1 6.090 -2.773 -0.324 0.00 0.00 +0.285 A ATOM 4 N LIG 1 5.538 -3.233 -1.424 0.00 0.00 -0.198 NA ATOM 5 C LIG 1 4.219 -2.884 -1.278 0.00 0.00 +0.194 A ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 1.825 -2.415 0.969 0.00 0.00 +0.009 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.037 A ATOM 8 C LIG 1 2.940 -0.272 0.922 0.00 0.00 +0.009 A ATOM 9 C LIG 1 1.863 0.303 1.597 0.00 0.00 +0.075 A ATOM 10 C LIG 1 0.767 -0.481 1.958 0.00 0.00 +0.290 A ATOM 11 C LIG 1 0.748 -1.840 1.643 0.00 0.00 +0.075 A BRANCH 10 12 ATOM 12 N LIG 1 -0.329 0.104 2.645 0.00 0.00 +0.081 N ATOM 13 O LIG 1 -0.292 1.328 2.918 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -1.305 -0.619 2.960 0.00 0.00 -0.576 OA ENDBRANCH 10 12 ENDBRANCH 1 7 BRANCH 5 15 ATOM 15 C LIG 1 3.224 -3.190 -2.260 0.00 0.00 +0.362 C ATOM 16 O LIG 1 2.011 -2.896 -2.176 0.00 0.00 -0.243 OA BRANCH 15 17 ATOM 17 O LIG 1 3.743 -3.862 -3.344 0.00 0.00 -0.444 OA BRANCH 17 18 ATOM 18 C LIG 1 2.844 -4.224 -4.398 0.00 0.00 +0.209 C ATOM 19 C LIG 1 3.617 -4.947 -5.480 0.00 0.00 +0.051 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 5 15 TORSDOF 5 ENDMDL MODEL 4652 REMARK Name = DCSD004384 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 1.102 -1.061 1.310 0.00 0.00 +0.378 P ATOM 2 O LIG 1 2.439 -0.451 1.002 0.00 0.00 -0.255 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.139 -2.836 1.476 0.00 0.00 +0.258 C BRANCH 3 4 ATOM 4 O LIG 1 2.015 -3.287 0.452 0.00 0.00 -0.340 OA BRANCH 4 5 ATOM 5 C LIG 1 2.155 -4.701 0.468 0.00 0.00 +0.167 C BRANCH 5 6 ATOM 6 C LIG 1 3.098 -5.121 -0.642 0.00 0.00 +0.141 C BRANCH 6 13 ATOM 7 C LIG 1 4.159 -2.421 -3.823 0.00 0.00 +0.202 C ATOM 8 N LIG 1 3.806 -2.946 -5.053 0.00 0.00 -0.204 NA ATOM 9 C LIG 1 2.718 -3.663 -5.150 0.00 0.00 +0.192 C ATOM 10 C LIG 1 1.872 -3.857 -3.917 0.00 0.00 +0.152 C ATOM 11 N LIG 1 1.244 -5.202 -3.864 0.00 0.00 -0.219 NA ATOM 12 C LIG 1 1.565 -5.652 -2.694 0.00 0.00 +0.180 C ATOM 13 N LIG 1 2.521 -4.719 -1.927 0.00 0.00 -0.292 N ATOM 14 C LIG 1 2.754 -3.752 -2.716 0.00 0.00 +0.168 C ATOM 15 N LIG 1 3.694 -2.777 -2.660 0.00 0.00 -0.205 NA BRANCH 9 16 ATOM 16 N LIG 1 2.277 -4.211 -6.326 0.00 0.00 -0.105 N ATOM 17 H LIG 1 2.832 -4.085 -7.141 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 1.420 -4.713 -6.320 0.00 0.00 +0.000 HD ENDBRANCH 9 16 ENDBRANCH 6 13 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 O LIG 1 -0.055 -0.739 0.228 0.00 0.00 -0.250 OA BRANCH 19 20 ATOM 20 C LIG 1 0.189 -0.866 -1.165 0.00 0.00 +0.369 C BRANCH 20 21 ATOM 21 O LIG 1 -1.002 -0.993 -1.957 0.00 0.00 -0.418 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.551 -2.242 -2.033 0.00 0.00 +0.318 C ATOM 23 O LIG 1 -1.107 -3.242 -1.482 0.00 0.00 -0.250 OA BRANCH 22 24 ATOM 24 C LIG 1 -2.803 -2.226 -2.916 0.00 0.00 +0.090 C ATOM 25 C LIG 1 -3.834 -1.250 -2.324 0.00 0.00 +0.011 C ATOM 26 C LIG 1 -3.415 -3.632 -2.958 0.00 0.00 +0.011 C ATOM 27 C LIG 1 -2.434 -1.762 -4.331 0.00 0.00 +0.011 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 BRANCH 1 28 ATOM 28 O LIG 1 0.475 -0.525 2.704 0.00 0.00 -0.250 OA BRANCH 28 29 ATOM 29 C LIG 1 -0.824 -0.901 3.138 0.00 0.00 +0.369 C BRANCH 29 30 ATOM 30 O LIG 1 -1.882 -0.162 2.509 0.00 0.00 -0.418 OA BRANCH 30 31 ATOM 31 C LIG 1 -1.891 1.188 2.719 0.00 0.00 +0.318 C ATOM 32 O LIG 1 -1.074 1.801 3.394 0.00 0.00 -0.250 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.079 1.835 1.998 0.00 0.00 +0.090 C ATOM 34 C LIG 1 -3.082 3.348 2.254 0.00 0.00 +0.011 C ATOM 35 C LIG 1 -2.976 1.548 0.494 0.00 0.00 +0.011 C ATOM 36 C LIG 1 -4.390 1.238 2.533 0.00 0.00 +0.011 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 16 ENDMDL MODEL 4653 REMARK Name = DCSD004386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.599 1.204 -2.911 0.00 0.00 +0.202 C ATOM 2 N LIG 1 -4.782 1.658 -4.206 0.00 0.00 -0.204 NA ATOM 3 C LIG 1 -3.744 2.054 -4.893 0.00 0.00 +0.192 C ATOM 4 C LIG 1 -2.382 1.967 -4.253 0.00 0.00 +0.152 C ATOM 5 N LIG 1 -1.492 3.087 -4.653 0.00 0.00 -0.219 NA ATOM 6 C LIG 1 -1.065 3.565 -3.529 0.00 0.00 +0.180 C ATOM 7 N LIG 1 -1.717 2.900 -2.301 0.00 0.00 -0.292 N ATOM 8 C LIG 1 -2.546 2.062 -2.772 0.00 0.00 +0.168 C ATOM 9 N LIG 1 -3.547 1.378 -2.164 0.00 0.00 -0.205 NA ENDROOT BRANCH 3 10 ATOM 10 N LIG 1 -3.821 2.504 -6.185 0.00 0.00 -0.105 N ATOM 11 H LIG 1 -4.717 2.563 -6.610 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -2.978 2.753 -6.648 0.00 0.00 +0.000 HD ENDBRANCH 3 10 BRANCH 7 13 ATOM 13 C LIG 1 -1.458 3.397 -0.948 0.00 0.00 +0.141 C BRANCH 13 14 ATOM 14 C LIG 1 -0.232 2.696 -0.398 0.00 0.00 +0.167 C BRANCH 14 15 ATOM 15 O LIG 1 -0.482 1.299 -0.332 0.00 0.00 -0.340 OA BRANCH 15 16 ATOM 16 C LIG 1 0.639 0.592 0.180 0.00 0.00 +0.258 C BRANCH 16 17 ATOM 17 P LIG 1 0.160 -1.127 0.181 0.00 0.00 +0.373 P ATOM 18 O LIG 1 1.222 -2.065 0.679 0.00 0.00 -0.255 OA BRANCH 17 19 ATOM 19 O LIG 1 -0.341 -1.419 -1.331 0.00 0.00 -0.292 OA BRANCH 19 20 ATOM 20 C LIG 1 0.623 -1.657 -2.341 0.00 0.00 +0.151 C ATOM 21 C LIG 1 -0.089 -1.902 -3.655 0.00 0.00 +0.035 C ENDBRANCH 19 20 ENDBRANCH 17 19 BRANCH 17 22 ATOM 22 O LIG 1 -1.224 -1.171 1.022 0.00 0.00 -0.292 OA BRANCH 22 23 ATOM 23 C LIG 1 -1.171 -1.153 2.437 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -2.582 -1.201 2.984 0.00 0.00 +0.035 C ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 7 13 TORSDOF 10 ENDMDL MODEL 4654 REMARK Name = DCSD004388 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.227 -0.468 0.159 0.00 0.00 +0.249 A ATOM 2 N LIG 1 -0.423 0.260 1.033 0.00 0.00 -0.175 NA ATOM 3 C LIG 1 0.876 0.244 0.813 0.00 0.00 +0.261 A ATOM 4 N LIG 1 1.459 -0.456 -0.236 0.00 0.00 -0.190 N ATOM 5 H LIG 1 2.467 -0.432 -0.356 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 0.691 -1.177 -1.106 0.00 0.00 +0.189 A ATOM 7 N LIG 1 0.938 -1.911 -2.149 0.00 0.00 -0.203 NA ATOM 8 C LIG 1 -0.321 -2.343 -2.548 0.00 0.00 +0.201 A ATOM 9 N LIG 1 -1.341 -1.942 -1.842 0.00 0.00 -0.216 NA ATOM 10 C LIG 1 -0.759 -1.175 -0.880 0.00 0.00 +0.172 A ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 1.775 0.918 1.599 0.00 0.00 -0.086 N ATOM 12 H LIG 1 2.740 0.858 1.368 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 1.427 1.441 2.369 0.00 0.00 +0.000 HD ENDBRANCH 3 11 BRANCH 1 14 ATOM 14 O LIG 1 -2.591 -0.451 0.392 0.00 0.00 -0.454 OA BRANCH 14 15 ATOM 15 C LIG 1 -2.902 -0.298 1.754 0.00 0.00 +0.234 C BRANCH 15 19 ATOM 16 C LIG 1 -7.165 -0.365 2.232 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.437 -1.553 2.297 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -5.051 -1.531 2.142 0.00 0.00 -0.001 A ATOM 19 C LIG 1 -4.393 -0.321 1.922 0.00 0.00 +0.021 A ATOM 20 C LIG 1 -5.121 0.867 1.857 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -6.507 0.845 2.012 0.00 0.00 -0.000 A ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 4 ENDMDL MODEL 4655 REMARK Name = DCSD004389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.504 3.194 -3.581 0.00 0.00 +0.249 A ATOM 2 N LIG 1 2.540 2.077 -4.395 0.00 0.00 -0.176 NA ATOM 3 C LIG 1 1.950 0.986 -3.976 0.00 0.00 +0.241 A ATOM 4 N LIG 1 1.266 0.907 -2.698 0.00 0.00 -0.193 N ATOM 5 H LIG 1 0.813 0.054 -2.388 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.224 1.966 -1.910 0.00 0.00 +0.170 A ATOM 7 N LIG 1 0.733 2.294 -0.740 0.00 0.00 -0.293 N ATOM 8 C LIG 1 1.071 3.655 -0.490 0.00 0.00 +0.180 A ATOM 9 N LIG 1 1.752 4.202 -1.449 0.00 0.00 -0.217 NA ATOM 10 C LIG 1 1.893 3.199 -2.390 0.00 0.00 +0.170 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -0.031 1.448 0.183 0.00 0.00 +0.121 C ATOM 12 C LIG 1 0.692 1.425 1.536 0.00 0.00 +0.177 C ATOM 13 C LIG 1 -0.366 1.829 2.568 0.00 0.00 +0.089 C ATOM 14 C LIG 1 -1.245 2.800 1.782 0.00 0.00 +0.122 C ATOM 15 C LIG 1 -1.392 2.097 0.436 0.00 0.00 +0.055 C BRANCH 12 16 ATOM 16 O LIG 1 1.187 0.128 1.827 0.00 0.00 -0.221 OA ATOM 17 H LIG 1 0.429 -0.479 1.792 0.00 0.00 +0.000 HD ENDBRANCH 12 16 BRANCH 13 18 ATOM 18 C LIG 1 0.238 2.443 3.825 0.00 0.00 +0.148 C BRANCH 18 19 ATOM 19 O LIG 1 -0.815 2.875 4.669 0.00 0.00 -0.349 OA BRANCH 19 20 ATOM 20 C LIG 1 -0.321 3.462 5.867 0.00 0.00 +0.169 C BRANCH 20 21 ATOM 21 C LIG 1 -1.482 3.897 6.714 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -2.035 3.016 7.643 0.00 0.00 -0.002 A ATOM 23 C LIG 1 -3.114 3.419 8.430 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -3.639 4.703 8.288 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.086 5.584 7.359 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -2.007 5.181 6.572 0.00 0.00 -0.002 A ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 13 18 BRANCH 14 27 ATOM 27 O LIG 1 -2.512 2.983 2.384 0.00 0.00 -0.351 OA BRANCH 27 28 ATOM 28 C LIG 1 -3.199 4.104 1.838 0.00 0.00 +0.169 C BRANCH 28 29 ATOM 29 C LIG 1 -4.530 4.240 2.518 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -4.647 5.018 3.670 0.00 0.00 -0.002 A ATOM 31 C LIG 1 -5.884 5.145 4.303 0.00 0.00 -0.000 A ATOM 32 C LIG 1 -7.003 4.495 3.783 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.886 3.718 2.631 0.00 0.00 -0.000 A ATOM 34 C LIG 1 -5.649 3.591 1.998 0.00 0.00 -0.002 A ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 14 27 ENDBRANCH 7 11 BRANCH 3 35 ATOM 35 N LIG 1 1.914 -0.184 -4.684 0.00 0.00 -0.195 N ATOM 36 H LIG 1 1.438 -0.944 -4.264 0.00 0.00 +0.000 HD BRANCH 35 37 ATOM 37 C LIG 1 2.543 -0.277 -5.971 0.00 0.00 +0.135 C BRANCH 37 38 ATOM 38 C LIG 1 2.351 -1.712 -6.554 0.00 0.00 +0.003 A ATOM 39 C LIG 1 1.231 -2.465 -6.200 0.00 0.00 -0.002 A ATOM 40 C LIG 1 1.059 -3.747 -6.721 0.00 0.00 -0.000 A ATOM 41 C LIG 1 2.008 -4.278 -7.596 0.00 0.00 +0.000 A ATOM 42 C LIG 1 3.128 -3.525 -7.950 0.00 0.00 -0.000 A ATOM 43 C LIG 1 3.300 -2.243 -7.429 0.00 0.00 -0.002 A ENDBRANCH 37 38 BRANCH 37 44 ATOM 44 C LIG 1 1.840 0.684 -6.980 0.00 0.00 +0.003 A ATOM 45 C LIG 1 0.784 1.489 -6.555 0.00 0.00 -0.002 A ATOM 46 C LIG 1 0.155 2.349 -7.456 0.00 0.00 -0.000 A ATOM 47 C LIG 1 0.583 2.402 -8.783 0.00 0.00 +0.000 A ATOM 48 C LIG 1 1.640 1.597 -9.208 0.00 0.00 -0.000 A ATOM 49 C LIG 1 2.268 0.738 -8.306 0.00 0.00 -0.002 A ENDBRANCH 37 44 BRANCH 37 50 ATOM 50 C LIG 1 4.033 0.091 -5.686 0.00 0.00 +0.003 A ATOM 51 C LIG 1 4.617 1.182 -6.330 0.00 0.00 +0.001 A ATOM 52 C LIG 1 5.948 1.512 -6.074 0.00 0.00 +0.037 A ATOM 53 C LIG 1 6.695 0.751 -5.176 0.00 0.00 +0.139 A ATOM 54 C LIG 1 6.111 -0.340 -4.532 0.00 0.00 +0.037 A ATOM 55 C LIG 1 4.780 -0.670 -4.787 0.00 0.00 +0.001 A BRANCH 53 56 ATOM 56 O LIG 1 7.993 1.074 -4.925 0.00 0.00 -0.471 OA ATOM 57 C LIG 1 8.527 2.201 -5.618 0.00 0.00 +0.253 C ENDBRANCH 53 56 ENDBRANCH 37 50 ENDBRANCH 35 37 ENDBRANCH 3 35 BRANCH 1 58 ATOM 58 O LIG 1 3.128 4.341 -4.030 0.00 0.00 -0.454 OA BRANCH 58 59 ATOM 59 C LIG 1 2.590 4.809 -5.243 0.00 0.00 +0.234 C BRANCH 59 63 ATOM 60 C LIG 1 4.747 8.308 -6.473 0.00 0.00 +0.000 A ATOM 61 C LIG 1 5.172 7.045 -6.885 0.00 0.00 -0.000 A ATOM 62 C LIG 1 4.471 5.908 -6.485 0.00 0.00 -0.001 A ATOM 63 C LIG 1 3.344 6.033 -5.673 0.00 0.00 +0.021 A ATOM 64 C LIG 1 2.918 7.296 -5.261 0.00 0.00 -0.001 A ATOM 65 C LIG 1 3.620 8.433 -5.660 0.00 0.00 -0.000 A ENDBRANCH 59 63 ENDBRANCH 58 59 ENDBRANCH 1 58 TORSDOF 18 ENDMDL MODEL 4656 REMARK Name = DCSD004390 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.228 -2.402 -2.842 0.00 0.00 +0.249 A ATOM 2 N LIG 1 2.125 -3.109 -3.287 0.00 0.00 -0.176 NA ATOM 3 C LIG 1 0.940 -2.718 -2.893 0.00 0.00 +0.241 A ATOM 4 N LIG 1 0.742 -1.580 -2.012 0.00 0.00 -0.193 N ATOM 5 H LIG 1 -0.184 -1.290 -1.716 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 1.786 -0.897 -1.580 0.00 0.00 +0.171 A ATOM 7 N LIG 1 2.025 0.140 -0.813 0.00 0.00 -0.292 N ATOM 8 C LIG 1 3.436 0.339 -0.779 0.00 0.00 +0.180 A ATOM 9 N LIG 1 4.098 -0.522 -1.488 0.00 0.00 -0.217 NA ATOM 10 C LIG 1 3.126 -1.344 -2.030 0.00 0.00 +0.170 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 1.054 0.973 -0.100 0.00 0.00 +0.110 C ATOM 12 C LIG 1 0.856 0.428 1.313 0.00 0.00 +0.057 C ATOM 13 C LIG 1 1.936 1.124 2.141 0.00 0.00 +0.124 C ATOM 14 C LIG 1 1.967 2.554 1.577 0.00 0.00 +0.077 C ATOM 15 C LIG 1 1.640 2.343 0.113 0.00 0.00 -0.019 C ATOM 16 C LIG 1 1.825 3.231 -0.873 0.00 0.00 -0.007 C BRANCH 13 17 ATOM 17 O LIG 1 3.188 0.471 1.965 0.00 0.00 -0.351 OA BRANCH 17 18 ATOM 18 C LIG 1 3.280 -0.701 2.763 0.00 0.00 +0.169 C BRANCH 18 19 ATOM 19 C LIG 1 4.350 -1.592 2.204 0.00 0.00 +0.007 A ATOM 20 C LIG 1 5.666 -1.462 2.647 0.00 0.00 -0.002 A ATOM 21 C LIG 1 6.661 -2.290 2.128 0.00 0.00 -0.000 A ATOM 22 C LIG 1 6.340 -3.247 1.165 0.00 0.00 +0.000 A ATOM 23 C LIG 1 5.024 -3.377 0.722 0.00 0.00 -0.000 A ATOM 24 C LIG 1 4.029 -2.549 1.242 0.00 0.00 -0.002 A ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 BRANCH 14 25 ATOM 25 C LIG 1 3.268 3.295 1.862 0.00 0.00 +0.149 C BRANCH 25 26 ATOM 26 O LIG 1 3.046 4.683 1.687 0.00 0.00 -0.349 OA BRANCH 26 27 ATOM 27 C LIG 1 4.225 5.440 1.937 0.00 0.00 +0.169 C BRANCH 27 28 ATOM 28 C LIG 1 3.923 6.896 1.734 0.00 0.00 +0.007 A ATOM 29 C LIG 1 3.473 7.670 2.804 0.00 0.00 -0.002 A ATOM 30 C LIG 1 3.192 9.023 2.616 0.00 0.00 -0.000 A ATOM 31 C LIG 1 3.362 9.603 1.359 0.00 0.00 +0.000 A ATOM 32 C LIG 1 3.812 8.829 0.289 0.00 0.00 -0.000 A ATOM 33 C LIG 1 4.093 7.476 0.477 0.00 0.00 -0.002 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 14 25 ENDBRANCH 7 11 BRANCH 3 34 ATOM 34 N LIG 1 -0.228 -3.329 -3.260 0.00 0.00 -0.195 N ATOM 35 H LIG 1 -1.033 -2.754 -3.313 0.00 0.00 +0.000 HD BRANCH 34 36 ATOM 36 C LIG 1 -0.257 -4.735 -3.547 0.00 0.00 +0.135 C BRANCH 36 37 ATOM 37 C LIG 1 -1.704 -5.169 -3.938 0.00 0.00 +0.003 A ATOM 38 C LIG 1 -2.569 -4.253 -4.538 0.00 0.00 -0.002 A ATOM 39 C LIG 1 -3.862 -4.641 -4.888 0.00 0.00 -0.000 A ATOM 40 C LIG 1 -4.292 -5.944 -4.636 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -3.428 -6.860 -4.036 0.00 0.00 -0.000 A ATOM 42 C LIG 1 -2.134 -6.472 -3.687 0.00 0.00 -0.002 A ENDBRANCH 36 37 BRANCH 36 43 ATOM 43 C LIG 1 0.626 -5.042 -4.798 0.00 0.00 +0.003 A ATOM 44 C LIG 1 1.238 -6.289 -4.929 0.00 0.00 -0.002 A ATOM 45 C LIG 1 2.027 -6.564 -6.046 0.00 0.00 -0.000 A ATOM 46 C LIG 1 2.204 -5.592 -7.031 0.00 0.00 +0.000 A ATOM 47 C LIG 1 1.592 -4.345 -6.899 0.00 0.00 -0.000 A ATOM 48 C LIG 1 0.803 -4.071 -5.783 0.00 0.00 -0.002 A ENDBRANCH 36 43 BRANCH 36 49 ATOM 49 C LIG 1 0.264 -5.396 -2.233 0.00 0.00 +0.003 A ATOM 50 C LIG 1 1.628 -5.638 -2.067 0.00 0.00 +0.001 A ATOM 51 C LIG 1 2.094 -6.228 -0.893 0.00 0.00 +0.037 A ATOM 52 C LIG 1 1.197 -6.576 0.117 0.00 0.00 +0.139 A ATOM 53 C LIG 1 -0.167 -6.334 -0.049 0.00 0.00 +0.037 A ATOM 54 C LIG 1 -0.633 -5.744 -1.224 0.00 0.00 +0.001 A BRANCH 52 55 ATOM 55 O LIG 1 1.651 -7.150 1.264 0.00 0.00 -0.471 OA ATOM 56 C LIG 1 3.057 -7.370 1.367 0.00 0.00 +0.253 C ENDBRANCH 52 55 ENDBRANCH 36 49 ENDBRANCH 34 36 ENDBRANCH 3 34 BRANCH 1 57 ATOM 57 O LIG 1 4.475 -2.821 -3.263 0.00 0.00 -0.454 OA BRANCH 57 58 ATOM 58 C LIG 1 4.442 -3.423 -4.534 0.00 0.00 +0.234 C BRANCH 58 62 ATOM 59 C LIG 1 8.399 -4.715 -5.573 0.00 0.00 +0.000 A ATOM 60 C LIG 1 7.540 -5.577 -4.891 0.00 0.00 -0.000 A ATOM 61 C LIG 1 6.254 -5.157 -4.553 0.00 0.00 -0.001 A ATOM 62 C LIG 1 5.826 -3.874 -4.898 0.00 0.00 +0.021 A ATOM 63 C LIG 1 6.685 -3.012 -5.580 0.00 0.00 -0.001 A ATOM 64 C LIG 1 7.971 -3.432 -5.917 0.00 0.00 -0.000 A ENDBRANCH 58 62 ENDBRANCH 57 58 ENDBRANCH 1 57 TORSDOF 17 ENDMDL MODEL 4657 REMARK Name = DCSD004392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.146 0.233 5.841 0.00 0.00 -0.001 A ATOM 2 C LIG 1 -1.024 -0.377 5.280 0.00 0.00 -0.003 A ATOM 3 C LIG 1 0.139 -0.526 6.036 0.00 0.00 -0.001 A ATOM 4 C LIG 1 0.180 -0.065 7.352 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -0.943 0.545 7.912 0.00 0.00 +0.065 A ATOM 6 C LIG 1 -2.106 0.694 7.157 0.00 0.00 +0.017 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.902 1.006 9.225 0.00 0.00 -0.292 N ATOM 8 C LIG 1 -2.059 1.157 10.132 0.00 0.00 +0.125 C ATOM 9 N LIG 1 -1.517 1.806 11.369 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -0.251 1.918 11.145 0.00 0.00 +0.119 C ATOM 11 C LIG 1 -2.651 -0.196 10.488 0.00 0.00 +0.072 C ATOM 12 C LIG 1 0.140 1.425 9.810 0.00 0.00 +0.102 C ENDBRANCH 5 7 BRANCH 2 13 ATOM 13 C LIG 1 -1.067 -0.872 3.864 0.00 0.00 +0.143 C BRANCH 13 14 ATOM 14 N LIG 1 -1.836 -2.126 3.740 0.00 0.00 -0.059 NA ATOM 15 H LIG 1 -2.702 -2.131 4.295 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 S LIG 1 -1.937 -2.856 2.184 0.00 0.00 +0.135 S ATOM 17 O LIG 1 -2.424 -4.223 2.345 0.00 0.00 -0.136 OA ATOM 18 O LIG 1 -0.660 -2.629 1.515 0.00 0.00 -0.136 OA BRANCH 16 19 ATOM 19 N LIG 1 -3.126 -1.912 1.448 0.00 0.00 -0.111 N ATOM 20 C LIG 1 -4.501 -1.949 1.955 0.00 0.00 +0.171 C ATOM 21 C LIG 1 -5.160 -0.952 1.008 0.00 0.00 +0.234 C ATOM 22 O LIG 1 -4.114 -0.098 0.498 0.00 0.00 -0.431 OA ATOM 23 C LIG 1 -2.913 -0.728 0.693 0.00 0.00 +0.425 C ATOM 24 O LIG 1 -1.835 -0.309 0.299 0.00 0.00 -0.225 OA ENDBRANCH 16 19 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 2 13 TORSDOF 5 ENDMDL MODEL 4658 REMARK Name = DCSD004393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.611 -0.609 -1.763 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.100 -1.728 -0.874 0.00 0.00 +0.021 C ATOM 3 C LIG 1 -0.351 -1.212 0.461 0.00 0.00 +0.105 C ATOM 4 N LIG 1 -0.873 -1.916 1.431 0.00 0.00 -0.148 NA ATOM 5 N LIG 1 -1.139 -1.005 2.540 0.00 0.00 -0.146 NA ATOM 6 C LIG 1 -0.764 0.188 2.180 0.00 0.00 +0.124 C ATOM 7 C LIG 1 -0.233 0.188 0.835 0.00 0.00 +0.047 C ATOM 8 C LIG 1 0.271 1.070 -0.019 0.00 0.00 +0.083 C ATOM 9 C LIG 1 0.695 0.672 -1.341 0.00 0.00 +0.007 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.361 -1.345 -3.351 0.00 0.00 +0.003 A ATOM 11 C LIG 1 1.034 -0.973 -3.137 0.00 0.00 -0.004 A ATOM 12 C LIG 1 0.135 -0.950 -4.203 0.00 0.00 -0.019 A ATOM 13 C LIG 1 0.562 -1.300 -5.483 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.889 -1.672 -5.698 0.00 0.00 +0.195 A ATOM 15 C LIG 1 2.789 -1.695 -4.632 0.00 0.00 +0.042 A BRANCH 12 16 ATOM 16 C LIG 1 -1.295 -0.557 -4.009 0.00 0.00 +0.026 C ATOM 17 C LIG 1 -1.573 0.862 -4.493 0.00 0.00 +0.005 C ENDBRANCH 12 16 BRANCH 14 18 ATOM 18 O LIG 1 2.307 -2.013 -6.948 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 1.571 -1.949 -7.577 0.00 0.00 +0.000 HD ENDBRANCH 14 18 ENDBRANCH 1 11 BRANCH 8 20 ATOM 20 C LIG 1 0.403 2.526 0.351 0.00 0.00 +0.388 C ATOM 21 O LIG 1 1.148 2.766 1.346 0.00 0.00 -0.241 OA ATOM 22 O LIG 1 -0.247 3.331 -0.377 0.00 0.00 -0.241 OA ENDBRANCH 8 20 TORSDOF 4 ENDMDL MODEL 4659 REMARK Name = DCSD004394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.992 1.739 4.138 0.00 0.00 +0.300 C ATOM 2 O LIG 1 2.001 2.385 3.808 0.00 0.00 -0.265 OA ATOM 3 N LIG 1 0.547 1.725 5.463 0.00 0.00 -0.087 N ATOM 4 H LIG 1 -0.278 1.194 5.719 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.141 A ATOM 7 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.219 NA ATOM 8 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.199 A ATOM 9 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.222 NA ATOM 10 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.102 A ENDBRANCH 1 6 BRANCH 3 11 ATOM 11 N LIG 1 1.238 2.441 6.424 0.00 0.00 +0.007 NA ATOM 12 H LIG 1 2.223 2.411 6.161 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 1.164 1.914 7.293 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 4660 REMARK Name = DCSD004395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 3.934 -2.257 2.690 0.00 0.00 -0.160 N ATOM 2 H UNK A 1 4.811 -1.727 2.715 0.00 0.00 +0.000 HD ATOM 3 C UNK A 1 3.952 -3.504 3.357 0.00 0.00 +0.348 C ATOM 4 O UNK A 1 2.998 -4.272 3.430 0.00 0.00 -0.248 OA ATOM 5 N UNK A 1 5.220 -3.728 3.918 0.00 0.00 -0.157 N ATOM 6 H UNK A 1 5.914 -2.999 3.774 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 9 ATOM 7 C UNK A 1 0.583 -1.755 1.255 0.00 0.00 +0.001 A ATOM 8 C UNK A 1 1.660 -2.327 1.933 0.00 0.00 +0.017 A ATOM 9 C UNK A 1 2.879 -1.653 2.001 0.00 0.00 +0.081 A ATOM 10 C UNK A 1 3.021 -0.406 1.391 0.00 0.00 +0.050 A ATOM 11 BR UNK A 1 4.658 0.554 1.450 0.00 0.00 -0.048 Br ATOM 12 C UNK A 1 1.945 0.166 0.713 0.00 0.00 +0.008 A ATOM 13 C UNK A 1 0.726 -0.509 0.645 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 5 14 ATOM 14 C UNK A 1 5.657 -4.848 4.663 0.00 0.00 +0.117 A ATOM 15 C UNK A 1 6.956 -4.915 5.153 0.00 0.00 +0.235 A ATOM 16 C UNK A 1 7.319 -6.040 5.876 0.00 0.00 +0.201 A ATOM 17 N UNK A 1 6.489 -7.076 6.133 0.00 0.00 -0.234 NA ATOM 18 C UNK A 0 5.234 -6.975 5.641 0.00 0.00 +0.101 A ATOM 19 C UNK A 1 4.773 -5.894 4.907 0.00 0.00 +0.041 A BRANCH 16 20 ATOM 20 C UNK A 1 8.689 -6.153 6.415 0.00 0.00 +0.408 C ATOM 21 O UNK A 1 9.517 -5.194 6.197 0.00 0.00 -0.239 OA ATOM 22 O UNK A 1 9.003 -7.206 7.083 0.00 0.00 -0.239 OA ENDBRANCH 16 20 BRANCH 15 23 ATOM 23 O UNK A 1 7.841 -3.907 4.929 0.00 0.00 -0.283 OA ATOM 24 H UNK A 1 7.424 -3.201 4.410 0.00 0.00 +0.000 HD ENDBRANCH 15 23 ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 4661 REMARK Name = DCSD004396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.157 -2.026 -0.772 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -0.759 -3.166 -0.997 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -0.337 -0.961 -0.525 0.00 0.00 -0.246 N ATOM 4 C LIG 1 -0.592 0.443 -0.277 0.00 0.00 +0.098 C ATOM 5 C LIG 1 0.903 0.557 0.132 0.00 0.00 +0.040 C ATOM 6 C LIG 1 1.697 1.646 -0.595 0.00 0.00 +0.022 C ATOM 7 C LIG 1 1.370 3.014 0.004 0.00 0.00 +0.089 C ATOM 8 N LIG 1 1.646 3.044 1.442 0.00 0.00 -0.218 NA ATOM 9 H LIG 1 1.418 3.969 1.807 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 0.859 2.038 2.158 0.00 0.00 +0.089 C ATOM 11 C LIG 1 1.155 0.628 1.645 0.00 0.00 +0.022 C ATOM 12 C LIG 1 1.107 -0.862 -0.459 0.00 0.00 +0.098 C ENDROOT BRANCH 1 13 ATOM 13 O LIG 1 -2.473 -1.658 -0.738 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 -3.420 -2.703 -0.986 0.00 0.00 +0.138 C ATOM 15 C LIG 1 -3.170 -3.264 -2.385 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -4.816 -2.090 -0.895 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -3.239 -3.786 0.076 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 2 ENDMDL MODEL 4662 REMARK Name = DCSD004397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.725 -0.654 1.859 0.00 0.00 +0.144 C ATOM 2 N LIG 1 -1.232 0.524 0.960 0.00 0.00 -0.311 N ATOM 3 C LIG 1 -0.281 0.705 0.118 0.00 0.00 +0.079 C ATOM 4 C LIG 1 0.929 -0.110 0.523 0.00 0.00 +0.100 C ATOM 5 C LIG 1 1.513 -0.738 -0.703 0.00 0.00 +0.039 C ATOM 6 C LIG 1 1.343 -0.199 -1.930 0.00 0.00 +0.091 C ATOM 7 C LIG 1 0.537 1.017 -2.072 0.00 0.00 +0.020 C ATOM 8 C LIG 1 -0.278 1.490 -1.116 0.00 0.00 +0.020 C ATOM 9 N LIG 1 0.457 -1.085 1.537 0.00 0.00 -0.227 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -3.152 -2.378 4.892 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.757 -1.044 4.990 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.961 -0.478 3.994 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -1.559 -1.246 2.902 0.00 0.00 +0.034 A ATOM 14 C LIG 1 -1.954 -2.581 2.804 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -2.750 -3.147 3.800 0.00 0.00 +0.000 A ENDBRANCH 1 13 BRANCH 6 16 ATOM 16 N LIG 1 1.902 -0.723 -3.063 0.00 0.00 -0.128 N ATOM 17 H LIG 1 2.452 -1.549 -2.981 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 1.740 -0.261 -3.929 0.00 0.00 +0.000 HD ENDBRANCH 6 16 BRANCH 2 19 ATOM 19 C LIG 1 -2.605 1.018 0.986 0.00 0.00 +0.108 C ATOM 20 C LIG 1 -3.424 0.271 -0.045 0.00 0.00 +0.026 C ENDBRANCH 2 19 TORSDOF 3 ENDMDL MODEL 4663 REMARK Name = DCSD004398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.842 0.851 2.118 0.00 0.00 +0.202 C ATOM 2 N LIG 1 0.977 -0.522 2.055 0.00 0.00 -0.205 NA ATOM 3 C LIG 1 0.301 -1.186 1.152 0.00 0.00 +0.176 C ATOM 4 C LIG 1 -0.634 -0.425 0.243 0.00 0.00 +0.096 C ATOM 5 C LIG 1 -0.106 0.946 0.106 0.00 0.00 +0.166 C ATOM 6 N LIG 1 -0.057 1.268 -1.137 0.00 0.00 -0.236 N ATOM 7 N LIG 1 -0.446 0.211 -2.037 0.00 0.00 -0.161 NA ATOM 8 C LIG 1 -0.747 -0.734 -1.200 0.00 0.00 +0.186 C ATOM 9 N LIG 1 0.338 1.619 1.197 0.00 0.00 -0.205 NA ENDROOT BRANCH 3 10 ATOM 10 N LIG 1 0.378 -2.548 1.036 0.00 0.00 -0.107 N ATOM 11 H LIG 1 0.997 -3.039 1.639 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -0.188 -2.996 0.352 0.00 0.00 +0.000 HD ENDBRANCH 3 10 BRANCH 6 13 ATOM 13 C LIG 1 0.413 2.507 -1.757 0.00 0.00 +0.107 C ATOM 14 C LIG 1 1.578 2.171 -2.672 0.00 0.00 +0.026 C ATOM 15 C LIG 1 -0.748 3.131 -2.513 0.00 0.00 +0.026 C ENDBRANCH 6 13 BRANCH 8 16 ATOM 16 C LIG 1 -1.259 -1.988 -1.774 0.00 0.00 +0.407 C ATOM 17 O LIG 1 -0.776 -2.346 -2.906 0.00 0.00 -0.239 OA ATOM 18 O LIG 1 -2.145 -2.616 -1.093 0.00 0.00 -0.239 OA ENDBRANCH 8 16 TORSDOF 3 ENDMDL MODEL 4664 REMARK Name = DCSD004399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.815 -0.749 0.443 0.00 0.00 +0.084 C ATOM 2 N LIG 1 0.647 -1.355 0.919 0.00 0.00 -0.313 N ATOM 3 C LIG 1 -0.349 -0.861 0.266 0.00 0.00 +0.149 C ATOM 4 N LIG 1 -1.677 -1.035 0.502 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 -2.401 0.025 0.294 0.00 0.00 +0.202 C ATOM 6 N LIG 1 -1.948 1.266 -0.106 0.00 0.00 -0.206 NA ATOM 7 C LIG 1 -0.756 1.371 -0.631 0.00 0.00 +0.174 C ATOM 8 C LIG 1 0.076 0.106 -0.817 0.00 0.00 +0.077 C ATOM 9 C LIG 1 1.538 0.115 -0.533 0.00 0.00 +0.103 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 0.705 -2.300 2.030 0.00 0.00 +0.087 C ATOM 11 C LIG 1 -0.131 -1.746 3.171 0.00 0.00 +0.025 C ATOM 12 C LIG 1 0.189 -3.642 1.541 0.00 0.00 +0.025 C ENDBRANCH 2 10 BRANCH 7 13 ATOM 13 N LIG 1 -0.248 2.566 -1.067 0.00 0.00 -0.107 N ATOM 14 H LIG 1 -0.797 3.385 -0.942 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.650 2.570 -1.493 0.00 0.00 +0.000 HD ENDBRANCH 7 13 BRANCH 9 16 ATOM 16 C LIG 1 2.598 0.851 -1.299 0.00 0.00 +0.389 C ATOM 17 O LIG 1 2.306 1.145 -2.498 0.00 0.00 -0.240 OA ATOM 18 O LIG 1 3.667 1.095 -0.659 0.00 0.00 -0.240 OA ENDBRANCH 9 16 TORSDOF 3 ENDMDL MODEL 4665 REMARK Name = DCSD004400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.082 A ATOM 2 N LIG 1 4.669 -3.217 0.580 0.00 0.00 -0.249 NA ATOM 3 C LIG 1 5.719 -3.792 -0.047 0.00 0.00 +0.071 A ATOM 4 C LIG 1 6.168 -3.426 -1.306 0.00 0.00 +0.027 A ATOM 5 C LIG 1 5.495 -2.402 -1.963 0.00 0.00 +0.060 A ATOM 6 CL LIG 1 6.002 -1.901 -3.529 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 4.409 -1.786 -1.351 0.00 0.00 +0.030 A ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 1.645 -1.673 0.045 0.00 0.00 +0.001 A ATOM 9 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 10 C LIG 1 3.118 -1.016 1.845 0.00 0.00 +0.001 A ATOM 11 C LIG 1 2.039 -0.443 2.518 0.00 0.00 +0.004 A ATOM 12 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.071 A ATOM 13 C LIG 1 0.567 -1.099 0.719 0.00 0.00 +0.004 A BRANCH 12 14 ATOM 14 C LIG 1 -0.389 0.129 2.675 0.00 0.00 +0.419 C ATOM 15 F LIG 1 -0.221 1.465 2.895 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -0.619 -0.418 3.906 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -1.576 0.013 2.008 0.00 0.00 -0.166 F ENDBRANCH 12 14 ENDBRANCH 1 9 BRANCH 3 18 ATOM 18 C LIG 1 6.417 -4.887 0.689 0.00 0.00 +0.155 C BRANCH 18 19 ATOM 19 C LIG 1 7.555 -4.398 1.563 0.00 0.00 +0.323 C ATOM 20 O LIG 1 7.870 -3.225 1.711 0.00 0.00 -0.250 OA BRANCH 19 21 ATOM 21 O LIG 1 8.165 -5.470 2.153 0.00 0.00 -0.444 OA ATOM 22 C LIG 1 9.264 -5.156 3.014 0.00 0.00 +0.256 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 3 18 TORSDOF 5 ENDMDL MODEL 4666 REMARK Name = DCSD004401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.591 -4.708 -0.141 0.00 0.00 +0.005 A ATOM 2 C LIG 1 0.791 -5.104 1.182 0.00 0.00 +0.041 A ATOM 3 C LIG 1 0.734 -4.161 2.208 0.00 0.00 +0.042 A ATOM 4 C LIG 1 0.478 -2.822 1.912 0.00 0.00 +0.155 A ATOM 5 C LIG 1 0.279 -2.426 0.589 0.00 0.00 +0.099 A ATOM 6 C LIG 1 0.335 -3.369 -0.437 0.00 0.00 +0.021 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.054 -6.488 1.488 0.00 0.00 +0.185 A ATOM 8 N LIG 1 1.261 -6.942 2.753 0.00 0.00 -0.127 N ATOM 9 H LIG 1 1.263 -6.434 3.630 0.00 0.00 +0.000 HD ATOM 10 N LIG 1 1.487 -8.265 2.764 0.00 0.00 -0.124 NA ATOM 11 C LIG 1 1.401 -8.546 1.462 0.00 0.00 +0.223 A ATOM 12 N LIG 1 1.138 -7.488 0.641 0.00 0.00 -0.202 NA ENDBRANCH 2 7 BRANCH 5 13 ATOM 13 N LIG 1 0.026 -1.105 0.276 0.00 0.00 -0.284 N ATOM 14 C LIG 1 -0.066 0.010 1.238 0.00 0.00 +0.183 C ATOM 15 N LIG 1 -0.351 1.238 0.441 0.00 0.00 -0.228 NA ATOM 16 C LIG 1 -0.401 0.811 -0.785 0.00 0.00 +0.079 C ATOM 17 C LIG 1 -0.658 1.628 -1.995 0.00 0.00 +0.054 C ATOM 18 C LIG 1 -0.167 -0.649 -0.895 0.00 0.00 +0.096 C ENDBRANCH 5 13 BRANCH 4 19 ATOM 19 O LIG 1 0.429 -1.923 2.936 0.00 0.00 -0.470 OA ATOM 20 C LIG 1 0.646 -2.428 4.251 0.00 0.00 +0.253 C ENDBRANCH 4 19 TORSDOF 3 ENDMDL MODEL 4667 REMARK Name = DCSD004402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.038 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.139 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.044 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.093 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.064 A ATOM 6 CL LIG 1 -0.588 0.239 2.750 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.015 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 1.790 -1.120 4.151 0.00 0.00 +0.389 C ATOM 9 O LIG 1 1.242 -2.126 4.735 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 2.332 -0.150 4.798 0.00 0.00 -0.240 OA ENDBRANCH 4 8 BRANCH 2 11 ATOM 11 O LIG 1 3.973 -2.191 -0.049 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 3.953 -2.134 -1.475 0.00 0.00 +0.253 C ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4668 REMARK Name = DCSD004403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.162 0.044 -0.861 0.00 0.00 +0.199 C ATOM 2 N LIG 1 0.340 -0.972 -0.441 0.00 0.00 -0.216 NA ATOM 3 CA LIG 1 -0.510 -0.367 0.311 0.00 0.00 +0.182 C ATOM 4 C LIG 1 -0.283 1.095 0.421 0.00 0.00 +0.127 C ATOM 5 N LIG 1 0.907 1.246 -0.439 0.00 0.00 -0.221 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.574 -1.129 0.967 0.00 0.00 +0.407 C ATOM 7 OXT LIG 1 -1.608 -2.395 0.748 0.00 0.00 -0.239 OA ATOM 8 O LIG 1 -2.392 -0.473 1.709 0.00 0.00 -0.239 OA ENDBRANCH 3 6 TORSDOF 1 ENDMDL MODEL 4669 REMARK Name = DCSD004404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.158 -0.713 -0.186 0.00 0.00 +0.156 C ATOM 2 N LIG 1 2.830 -1.793 -0.404 0.00 0.00 -0.173 NA ATOM 3 N LIG 1 4.195 -1.695 -0.443 0.00 0.00 -0.179 N ATOM 4 C LIG 1 4.873 -2.864 -0.975 0.00 0.00 +0.143 C ATOM 5 C LIG 1 4.902 -0.589 0.021 0.00 0.00 +0.245 C ATOM 6 O LIG 1 6.129 -0.478 -0.019 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 4.070 0.483 0.684 0.00 0.00 +0.094 C ATOM 8 C LIG 1 2.750 0.644 -0.026 0.00 0.00 +0.064 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 0.690 -0.898 -0.159 0.00 0.00 +0.403 C ATOM 10 O LIG 1 0.264 -2.094 -0.303 0.00 0.00 -0.239 OA ATOM 11 O LIG 1 -0.014 0.156 0.006 0.00 0.00 -0.239 OA ENDBRANCH 1 9 TORSDOF 1 ENDMDL MODEL 4670 REMARK Name = DCSD004405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.082 -0.779 0.462 0.00 0.00 +0.048 A ATOM 2 C LIG 1 0.686 -0.763 0.337 0.00 0.00 +0.182 A ATOM 3 N LIG 1 0.230 -2.002 0.748 0.00 0.00 -0.163 N ATOM 4 H LIG 1 -0.728 -2.327 0.784 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 1.334 -2.853 1.152 0.00 0.00 -0.249 N ATOM 6 C LIG 1 2.459 -2.078 0.967 0.00 0.00 +0.097 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.172 0.395 -0.159 0.00 0.00 +0.407 C ATOM 8 O LIG 1 0.438 1.451 -0.490 0.00 0.00 -0.239 OA ATOM 9 O LIG 1 -1.420 0.202 -0.196 0.00 0.00 -0.239 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 C LIG 1 1.251 -4.193 1.633 0.00 0.00 +0.128 C ATOM 11 C LIG 1 0.786 -4.234 3.076 0.00 0.00 +0.028 C ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 4671 REMARK Name = DCSD004406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.064 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.021 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.043 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.043 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 3.997 -2.203 -0.064 0.00 0.00 -0.304 N ATOM 8 C LIG 1 5.145 -2.858 0.587 0.00 0.00 +0.080 C ATOM 9 C LIG 1 5.945 -3.262 -0.613 0.00 0.00 +0.021 C ATOM 10 C LIG 1 5.358 -2.901 -1.760 0.00 0.00 +0.021 C ATOM 11 C LIG 1 4.127 -2.234 -1.331 0.00 0.00 +0.080 C ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.287 OA ATOM 13 H LIG 1 -0.923 0.445 1.978 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 4672 REMARK Name = DCSD004407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.951 -2.118 4.704 0.00 0.00 +0.122 A ATOM 2 N LIG 1 2.046 -1.827 5.412 0.00 0.00 -0.146 NA ATOM 3 N LIG 1 1.895 -2.566 6.525 0.00 0.00 -0.141 N ATOM 4 H LIG 1 2.615 -2.515 7.234 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.751 -3.308 6.542 0.00 0.00 +0.184 A ATOM 6 C LIG 1 0.108 -3.036 5.359 0.00 0.00 +0.050 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.003 A ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.021 A ATOM 9 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.101 A ATOM 10 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 11 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 12 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ENDBRANCH 1 9 BRANCH 5 13 ATOM 13 C LIG 1 0.289 -4.244 7.652 0.00 0.00 +0.407 C ATOM 14 O LIG 1 -0.810 -4.841 7.471 0.00 0.00 -0.239 OA ATOM 15 O LIG 1 1.043 -4.345 8.661 0.00 0.00 -0.239 OA ENDBRANCH 5 13 TORSDOF 2 ENDMDL MODEL 4673 REMARK Name = DCSD004408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.205 -1.249 1.030 0.00 0.00 +0.006 C ATOM 2 C LIG 1 0.748 -0.305 0.100 0.00 0.00 +0.044 C ATOM 3 C LIG 1 -0.097 0.033 -1.086 0.00 0.00 +0.164 C ATOM 4 N LIG 1 -1.505 0.252 -0.734 0.00 0.00 -0.215 NA ATOM 5 C LIG 1 -1.942 -0.471 0.246 0.00 0.00 +0.140 C ATOM 6 CL LIG 1 -3.631 -0.314 0.591 0.00 0.00 -0.061 Cl ATOM 7 N LIG 1 0.558 1.224 -1.677 0.00 0.00 -0.225 NA ATOM 8 C LIG 1 1.658 1.328 -0.989 0.00 0.00 +0.107 C ATOM 9 C LIG 1 1.872 0.404 0.127 0.00 0.00 +0.057 C ATOM 10 BR LIG 1 3.257 0.492 1.300 0.00 0.00 -0.047 Br ATOM 11 C LIG 1 -1.124 -1.395 1.091 0.00 0.00 +0.031 C ENDROOT TORSDOF 0 ENDMDL MODEL 4674 REMARK Name = DCSD004409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.132 2.188 0.320 0.00 0.00 +0.032 C ATOM 2 C LIG 1 -0.484 1.026 0.889 0.00 0.00 +0.063 C ATOM 3 CL LIG 1 -1.393 1.013 2.350 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 -0.040 -0.201 0.283 0.00 0.00 +0.054 C ATOM 5 C LIG 1 1.226 -0.101 -0.520 0.00 0.00 +0.164 C ATOM 6 N LIG 1 1.319 -1.393 -1.238 0.00 0.00 -0.225 NA ATOM 7 C LIG 1 0.326 -2.075 -0.751 0.00 0.00 +0.107 C ATOM 8 N LIG 1 1.224 1.054 -1.430 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 -0.568 -1.420 0.208 0.00 0.00 +0.058 C ATOM 10 BR LIG 1 -2.089 -2.184 0.853 0.00 0.00 -0.047 Br ATOM 11 C LIG 1 0.611 2.093 -0.965 0.00 0.00 +0.101 C ENDROOT TORSDOF 0 ENDMDL MODEL 4675 REMARK Name = DCSD004410 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.903 -1.457 1.667 0.00 0.00 +0.042 A ATOM 2 C LIG 1 2.011 -1.204 0.857 0.00 0.00 +0.139 A ATOM 3 CL LIG 1 3.537 -1.906 1.213 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 1.996 -0.414 -0.242 0.00 0.00 -0.238 NA ATOM 5 C LIG 1 0.802 0.134 -0.517 0.00 0.00 +0.066 A ATOM 6 C LIG 1 0.526 1.046 -1.680 0.00 0.00 +0.072 C ATOM 7 C LIG 1 -0.941 1.331 -1.474 0.00 0.00 -0.013 C ATOM 8 C LIG 1 -1.444 0.708 -0.396 0.00 0.00 +0.033 C ATOM 9 BR LIG 1 -3.196 0.838 0.146 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 -0.366 -0.052 0.223 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -0.317 -0.865 1.340 0.00 0.00 +0.062 A ATOM 12 CL LIG 1 -1.657 -1.202 2.364 0.00 0.00 -0.082 Cl ENDROOT TORSDOF 0 ENDMDL MODEL 4676 REMARK Name = DCSD004411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.185 0.758 -0.502 0.00 0.00 +0.021 C ATOM 2 C LIG 1 1.792 1.345 0.808 0.00 0.00 +0.101 C ATOM 3 N LIG 1 0.598 1.422 1.297 0.00 0.00 -0.225 NA ATOM 4 C LIG 1 -0.459 0.969 0.382 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -1.656 0.446 1.077 0.00 0.00 -0.225 NA ATOM 6 C LIG 1 -1.866 -0.694 0.484 0.00 0.00 +0.106 C ATOM 7 C LIG 1 -0.905 -1.149 -0.527 0.00 0.00 +0.052 C ATOM 8 I LIG 1 -0.952 -2.906 -1.426 0.00 0.00 -0.041 I ATOM 9 C LIG 1 -0.017 -0.161 -0.497 0.00 0.00 +0.043 C ATOM 10 C LIG 1 1.280 -0.030 -1.096 0.00 0.00 +0.005 C ENDROOT TORSDOF 0 ENDMDL MODEL 4677 REMARK Name = DCSD004412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.106 -0.445 1.104 0.00 0.00 +0.006 C ATOM 2 C LIG 1 0.750 0.275 -0.083 0.00 0.00 +0.043 C ATOM 3 C LIG 1 -0.222 -0.398 -0.999 0.00 0.00 +0.164 C ATOM 4 N LIG 1 -1.353 -1.001 -0.282 0.00 0.00 -0.215 NA ATOM 5 C LIG 1 -1.066 -1.475 0.887 0.00 0.00 +0.140 C ATOM 6 CL LIG 1 -2.357 -2.299 1.693 0.00 0.00 -0.061 Cl ATOM 7 N LIG 1 -0.625 0.661 -1.950 0.00 0.00 -0.225 NA ATOM 8 C LIG 1 0.174 1.644 -1.651 0.00 0.00 +0.106 C ATOM 9 C LIG 1 1.084 1.490 -0.510 0.00 0.00 +0.052 C ATOM 10 I LIG 1 2.256 2.905 0.207 0.00 0.00 -0.041 I ATOM 11 C LIG 1 0.251 -1.358 1.583 0.00 0.00 +0.031 C ENDROOT TORSDOF 0 ENDMDL MODEL 4678 REMARK Name = DCSD004413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.960 -0.982 0.349 0.00 0.00 +0.032 C ATOM 2 C LIG 1 1.413 0.231 0.182 0.00 0.00 +0.063 C ATOM 3 CL LIG 1 2.398 1.639 0.255 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 0.008 0.317 -0.131 0.00 0.00 +0.053 C ATOM 5 C LIG 1 -0.551 -0.879 -0.852 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -2.015 -0.674 -0.844 0.00 0.00 -0.225 NA ATOM 7 C LIG 1 -2.145 0.506 -0.315 0.00 0.00 +0.106 C ATOM 8 N LIG 1 -0.158 -2.148 -0.219 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 -0.943 1.205 0.156 0.00 0.00 +0.053 C ATOM 10 I LIG 1 -0.996 2.924 1.132 0.00 0.00 -0.041 I ATOM 11 C LIG 1 1.030 -2.140 0.288 0.00 0.00 +0.101 C ENDROOT TORSDOF 0 ENDMDL MODEL 4679 REMARK Name = DCSD004414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.022 -2.922 1.431 0.00 0.00 +0.087 S ATOM 2 O LIG 1 -0.824 -3.884 0.700 0.00 0.00 -0.147 OA ATOM 3 O LIG 1 -0.091 -2.798 2.874 0.00 0.00 -0.147 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 -0.364 -1.400 0.798 0.00 0.00 -0.190 N ATOM 5 C LIG 1 -1.406 -1.124 -0.200 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -1.305 -1.883 -1.450 0.00 0.00 -0.225 NA ATOM 7 C LIG 1 -1.753 -1.249 -2.484 0.00 0.00 +0.101 C ATOM 8 C LIG 1 -2.232 0.161 -2.532 0.00 0.00 +0.021 C ATOM 9 C LIG 1 -1.881 0.946 -1.505 0.00 0.00 +0.005 C ATOM 10 C LIG 1 -1.182 0.356 -0.398 0.00 0.00 +0.043 C ATOM 11 C LIG 1 -0.289 0.871 0.457 0.00 0.00 +0.052 C ATOM 12 I LIG 1 0.462 2.688 0.679 0.00 0.00 -0.041 I ATOM 13 C LIG 1 0.201 -0.317 1.171 0.00 0.00 +0.107 C ENDBRANCH 1 4 BRANCH 1 19 ATOM 14 C LIG 1 4.006 -3.194 1.502 0.00 0.00 -0.003 A ATOM 15 C LIG 1 4.323 -3.372 0.155 0.00 0.00 -0.022 A ATOM 16 C LIG 1 5.746 -3.520 -0.264 0.00 0.00 +0.031 C ATOM 17 C LIG 1 3.307 -3.412 -0.801 0.00 0.00 -0.003 A ATOM 18 C LIG 1 1.976 -3.273 -0.409 0.00 0.00 +0.020 A ATOM 19 C LIG 1 1.659 -3.095 0.938 0.00 0.00 +0.128 A ATOM 20 C LIG 1 2.675 -3.056 1.893 0.00 0.00 +0.020 A ENDBRANCH 1 19 TORSDOF 2 ENDMDL MODEL 4680 REMARK Name = DCSD004415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.882 0.185 -1.928 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -0.722 -0.429 -1.354 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -0.535 -0.230 0.129 0.00 0.00 +0.154 C ATOM 4 N LIG 1 0.836 -0.735 0.268 0.00 0.00 -0.227 N ATOM 5 C LIG 1 1.628 -0.753 1.604 0.00 0.00 +0.422 C ATOM 6 O LIG 1 2.763 -1.202 1.576 0.00 0.00 -0.223 OA ATOM 7 C LIG 1 1.263 -1.227 -0.830 0.00 0.00 +0.094 C ATOM 8 N LIG 1 -0.750 1.159 0.538 0.00 0.00 -0.216 NA ATOM 9 C LIG 1 -1.667 1.784 -0.129 0.00 0.00 +0.140 C ATOM 10 CL LIG 1 -2.027 3.384 0.424 0.00 0.00 -0.061 Cl ATOM 11 C LIG 1 0.297 -1.083 -1.926 0.00 0.00 +0.055 C ATOM 12 BR LIG 1 0.642 -1.545 -3.655 0.00 0.00 -0.047 Br ATOM 13 C LIG 1 -2.409 1.253 -1.314 0.00 0.00 +0.031 C ENDROOT BRANCH 5 14 ATOM 14 O LIG 1 0.946 -0.258 2.666 0.00 0.00 -0.440 OA BRANCH 14 15 ATOM 15 C LIG 1 1.658 -0.269 3.907 0.00 0.00 +0.138 C ATOM 16 C LIG 1 2.012 -1.714 4.252 0.00 0.00 +0.044 C ATOM 17 C LIG 1 0.739 0.328 4.970 0.00 0.00 +0.044 C ATOM 18 C LIG 1 2.920 0.579 3.750 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 4681 REMARK Name = DCSD004416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.519 2.567 -0.383 0.00 0.00 +0.032 C ATOM 2 C LIG 1 2.045 1.362 -0.647 0.00 0.00 +0.063 C ATOM 3 CL LIG 1 3.594 1.228 -1.382 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 1.260 0.191 -0.355 0.00 0.00 +0.053 C ATOM 5 C LIG 1 -0.239 0.408 -0.394 0.00 0.00 +0.154 C ATOM 6 N LIG 1 -0.690 -0.870 0.167 0.00 0.00 -0.227 N ATOM 7 C LIG 1 -2.179 -1.246 0.394 0.00 0.00 +0.422 C ATOM 8 O LIG 1 -2.413 -2.346 0.869 0.00 0.00 -0.223 OA ATOM 9 C LIG 1 0.292 -1.656 0.379 0.00 0.00 +0.094 C ATOM 10 N LIG 1 -0.646 1.596 0.364 0.00 0.00 -0.226 NA ATOM 11 C LIG 1 1.588 -1.044 0.058 0.00 0.00 +0.056 C ATOM 12 BR LIG 1 3.179 -1.867 0.397 0.00 0.00 -0.047 Br ATOM 13 C LIG 1 0.195 2.576 0.296 0.00 0.00 +0.101 C ENDROOT BRANCH 7 14 ATOM 14 O LIG 1 -3.062 -0.285 0.025 0.00 0.00 -0.440 OA BRANCH 14 15 ATOM 15 C LIG 1 -4.440 -0.614 0.224 0.00 0.00 +0.138 C ATOM 16 C LIG 1 -4.770 -1.852 -0.610 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -5.270 0.581 -0.238 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -4.666 -0.883 1.711 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 7 14 TORSDOF 2 ENDMDL MODEL 4682 REMARK Name = DCSD004417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.482 0.298 2.633 0.00 0.00 +0.006 C ATOM 2 C LIG 1 0.400 0.034 1.533 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -0.265 -0.457 0.271 0.00 0.00 +0.154 C ATOM 4 N LIG 1 0.868 -0.354 -0.653 0.00 0.00 -0.227 N ATOM 5 C LIG 1 0.796 -0.698 -2.165 0.00 0.00 +0.422 C ATOM 6 O LIG 1 1.819 -0.566 -2.818 0.00 0.00 -0.223 OA ATOM 7 C LIG 1 1.937 -0.023 -0.038 0.00 0.00 +0.093 C ATOM 8 N LIG 1 -1.449 0.330 -0.081 0.00 0.00 -0.216 NA ATOM 9 C LIG 1 -2.135 0.752 0.932 0.00 0.00 +0.140 C ATOM 10 CL LIG 1 -3.608 1.573 0.540 0.00 0.00 -0.061 Cl ATOM 11 C LIG 1 1.719 0.228 1.394 0.00 0.00 +0.051 C ATOM 12 I LIG 1 3.114 0.894 2.630 0.00 0.00 -0.041 I ATOM 13 C LIG 1 -1.760 0.605 2.371 0.00 0.00 +0.031 C ENDROOT BRANCH 5 14 ATOM 14 O LIG 1 -0.424 -1.114 -2.587 0.00 0.00 -0.440 OA BRANCH 14 15 ATOM 15 C LIG 1 -0.510 -1.437 -3.978 0.00 0.00 +0.138 C ATOM 16 C LIG 1 -0.171 -0.188 -4.790 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -1.942 -1.888 -4.258 0.00 0.00 +0.044 C ATOM 18 C LIG 1 0.477 -2.565 -4.277 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 4683 REMARK Name = DCSD004418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.838 0.229 1.444 0.00 0.00 +0.021 C ATOM 2 C LIG 1 2.327 0.248 0.038 0.00 0.00 +0.101 C ATOM 3 N LIG 1 1.620 0.426 -1.030 0.00 0.00 -0.225 NA ATOM 4 C LIG 1 0.209 0.747 -0.771 0.00 0.00 +0.162 C ATOM 5 N LIG 1 -0.705 0.323 -1.858 0.00 0.00 -0.225 NA ATOM 6 C LIG 1 -1.643 -0.316 -1.222 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -1.498 -0.514 0.222 0.00 0.00 +0.064 C ATOM 8 C LIG 1 -0.322 0.063 0.451 0.00 0.00 +0.041 C ATOM 9 C LIG 1 0.517 0.078 1.612 0.00 0.00 +0.005 C ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.342 -1.284 1.114 0.00 0.00 +0.236 C ATOM 11 O LIG 1 -3.343 -1.897 0.736 0.00 0.00 -0.283 OA ENDBRANCH 7 10 TORSDOF 1 ENDMDL MODEL 4684 REMARK Name = DCSD004419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.065 -0.547 1.648 0.00 0.00 +0.079 C ATOM 2 N LIG 1 0.372 0.642 1.703 0.00 0.00 -0.227 NA ATOM 3 C LIG 1 0.099 0.909 0.464 0.00 0.00 +0.162 C ATOM 4 N LIG 1 -0.725 1.930 0.074 0.00 0.00 -0.225 NA ATOM 5 C LIG 1 -1.506 1.625 -0.916 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -1.539 0.318 -1.631 0.00 0.00 +0.091 C ATOM 7 C LIG 1 -0.465 -0.466 -1.437 0.00 0.00 +0.008 C ATOM 8 C LIG 1 0.673 -0.017 -0.579 0.00 0.00 +0.033 C ATOM 9 C LIG 1 1.244 -1.004 0.394 0.00 0.00 -0.000 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.053 -2.466 3.216 0.00 0.00 +0.005 A ATOM 11 C LIG 1 1.511 -1.190 2.888 0.00 0.00 +0.018 A ATOM 12 C LIG 1 2.394 -0.526 3.740 0.00 0.00 +0.005 A ATOM 13 C LIG 1 2.819 -1.137 4.919 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.360 -2.413 5.248 0.00 0.00 +0.139 A ATOM 15 C LIG 1 1.477 -3.077 4.396 0.00 0.00 +0.037 A BRANCH 14 16 ATOM 16 O LIG 1 2.774 -3.010 6.399 0.00 0.00 -0.471 OA ATOM 17 C LIG 1 2.266 -4.314 6.673 0.00 0.00 +0.253 C ENDBRANCH 14 16 ENDBRANCH 1 11 BRANCH 6 18 ATOM 18 C LIG 1 -2.697 0.012 -2.514 0.00 0.00 +0.420 C ATOM 19 F LIG 1 -3.354 -1.097 -2.104 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -2.304 -0.198 -3.790 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -3.588 1.029 -2.526 0.00 0.00 -0.166 F ENDBRANCH 6 18 BRANCH 9 22 ATOM 22 C LIG 1 1.969 -2.211 -0.094 0.00 0.00 +0.049 C BRANCH 22 23 ATOM 23 C LIG 1 3.099 -1.824 -1.040 0.00 0.00 +0.114 C BRANCH 23 24 ATOM 24 N LIG 1 3.794 -2.999 -1.513 0.00 0.00 -0.131 NA ATOM 25 H LIG 1 3.264 -3.831 -1.704 0.00 0.00 +0.000 HD ATOM 26 H LIG 1 4.741 -2.905 -1.833 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 9 22 TORSDOF 6 ENDMDL MODEL 4685 REMARK Name = DCSD004420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.739 -1.439 1.246 0.00 0.00 +0.086 C ATOM 2 N LIG 1 -0.805 -1.668 -0.111 0.00 0.00 -0.227 NA ATOM 3 C LIG 1 0.029 -0.813 -0.620 0.00 0.00 +0.162 C ATOM 4 N LIG 1 0.161 -0.598 -1.964 0.00 0.00 -0.225 NA ATOM 5 C LIG 1 0.322 0.649 -2.283 0.00 0.00 +0.104 C ATOM 6 C LIG 1 0.395 1.792 -1.329 0.00 0.00 +0.091 C ATOM 7 C LIG 1 0.632 1.454 -0.051 0.00 0.00 +0.009 C ATOM 8 C LIG 1 0.829 0.027 0.347 0.00 0.00 +0.040 C ATOM 9 C LIG 1 0.121 -0.458 1.567 0.00 0.00 +0.063 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -1.031 -2.953 3.187 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -1.598 -2.200 2.159 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -2.984 -2.171 1.999 0.00 0.00 +0.005 A ATOM 13 C LIG 1 -3.801 -2.895 2.867 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -3.234 -3.648 3.895 0.00 0.00 +0.139 A ATOM 15 C LIG 1 -1.849 -3.677 4.055 0.00 0.00 +0.037 A BRANCH 14 16 ATOM 16 O LIG 1 -4.032 -4.354 4.741 0.00 0.00 -0.471 OA ATOM 17 C LIG 1 -3.385 -5.102 5.770 0.00 0.00 +0.253 C ENDBRANCH 14 16 ENDBRANCH 1 11 BRANCH 6 18 ATOM 18 C LIG 1 0.251 3.176 -1.856 0.00 0.00 +0.420 C ATOM 19 F LIG 1 1.349 3.922 -1.599 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -0.807 3.808 -1.300 0.00 0.00 -0.166 F ATOM 21 F LIG 1 0.064 3.176 -3.195 0.00 0.00 -0.166 F ENDBRANCH 6 18 BRANCH 9 22 ATOM 22 C LIG 1 0.402 0.077 2.894 0.00 0.00 +0.236 C ATOM 23 O LIG 1 1.211 0.981 3.092 0.00 0.00 -0.283 OA ENDBRANCH 9 22 TORSDOF 4 ENDMDL MODEL 4686 REMARK Name = DCSD004421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.183 -0.271 0.013 0.00 0.00 +0.032 C ATOM 2 C LIG 1 1.261 0.694 0.138 0.00 0.00 +0.062 C ATOM 3 CL LIG 1 1.742 2.324 0.407 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 -0.126 0.348 -0.033 0.00 0.00 +0.051 C ATOM 5 C LIG 1 -0.379 -0.833 -0.928 0.00 0.00 +0.163 C ATOM 6 N LIG 1 -1.819 -1.135 -0.760 0.00 0.00 -0.225 NA ATOM 7 C LIG 1 -2.236 -0.168 0.000 0.00 0.00 +0.104 C ATOM 8 N LIG 1 0.482 -1.979 -0.596 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 -1.258 0.803 0.504 0.00 0.00 +0.065 C ATOM 10 C LIG 1 1.668 -1.650 -0.200 0.00 0.00 +0.101 C ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -1.517 1.867 1.456 0.00 0.00 +0.236 C ATOM 12 O LIG 1 -2.626 2.069 1.954 0.00 0.00 -0.283 OA ENDBRANCH 9 11 TORSDOF 1 ENDMDL MODEL 4687 REMARK Name = DCSD004422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.116 1.617 0.258 0.00 0.00 +0.006 C ATOM 2 C LIG 1 0.695 0.405 -0.238 0.00 0.00 +0.041 C ATOM 3 C LIG 1 0.391 -0.843 0.527 0.00 0.00 +0.163 C ATOM 4 N LIG 1 -1.025 -0.946 0.902 0.00 0.00 -0.215 NA ATOM 5 C LIG 1 -1.604 0.182 1.160 0.00 0.00 +0.140 C ATOM 6 CL LIG 1 -3.236 0.068 1.724 0.00 0.00 -0.061 Cl ATOM 7 N LIG 1 0.853 -1.940 -0.357 0.00 0.00 -0.225 NA ATOM 8 C LIG 1 1.459 -1.307 -1.319 0.00 0.00 +0.104 C ATOM 9 C LIG 1 1.426 0.157 -1.321 0.00 0.00 +0.064 C ATOM 10 C LIG 1 -0.996 1.539 1.000 0.00 0.00 +0.031 C ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 1.920 1.067 -2.334 0.00 0.00 +0.236 C ATOM 12 O LIG 1 2.461 0.689 -3.377 0.00 0.00 -0.283 OA ENDBRANCH 9 11 TORSDOF 1 ENDMDL MODEL 4688 REMARK Name = DCSD004423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.116 1.617 0.258 0.00 0.00 +0.006 C ATOM 2 C LIG 1 0.695 0.405 -0.238 0.00 0.00 +0.041 C ATOM 3 C LIG 1 0.391 -0.843 0.527 0.00 0.00 +0.163 C ATOM 4 N LIG 1 -1.025 -0.946 0.902 0.00 0.00 -0.215 NA ATOM 5 C LIG 1 -1.604 0.182 1.160 0.00 0.00 +0.140 C ATOM 6 CL LIG 1 -3.236 0.068 1.724 0.00 0.00 -0.061 Cl ATOM 7 N LIG 1 0.853 -1.940 -0.357 0.00 0.00 -0.225 NA ATOM 8 C LIG 1 1.459 -1.307 -1.319 0.00 0.00 +0.104 C ATOM 9 C LIG 1 1.426 0.157 -1.321 0.00 0.00 +0.068 C ATOM 10 C LIG 1 -0.996 1.539 1.000 0.00 0.00 +0.031 C ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 1.920 1.067 -2.334 0.00 0.00 +0.272 C ATOM 12 O LIG 1 1.840 2.293 -2.237 0.00 0.00 -0.280 OA BRANCH 11 13 ATOM 13 C LIG 1 2.567 0.473 -3.578 0.00 0.00 +0.381 C ATOM 14 O LIG 1 3.760 0.246 -3.635 0.00 0.00 -0.241 OA BRANCH 13 15 ATOM 15 O LIG 1 1.625 0.268 -4.522 0.00 0.00 -0.443 OA BRANCH 15 16 ATOM 16 C LIG 1 2.101 -0.290 -5.750 0.00 0.00 +0.209 C ATOM 17 C LIG 1 0.934 -0.459 -6.700 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 9 11 TORSDOF 4 ENDMDL MODEL 4689 REMARK Name = DCSD004424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.194 -0.777 3.221 0.00 0.00 +0.148 A ATOM 2 C LIG 1 -0.925 -1.296 4.482 0.00 0.00 +0.061 A ATOM 3 C LIG 1 -1.863 -2.146 5.048 0.00 0.00 +0.139 A ATOM 4 N LIG 1 -3.022 -2.500 4.449 0.00 0.00 -0.239 NA ATOM 5 C LIG 1 -3.249 -1.976 3.224 0.00 0.00 +0.102 A ATOM 6 C LIG 1 -2.376 -1.119 2.573 0.00 0.00 +0.058 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.634 -2.717 6.364 0.00 0.00 +0.283 C ATOM 8 O LIG 1 -0.605 -2.436 7.005 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 -2.626 -3.566 6.870 0.00 0.00 -0.199 N ATOM 10 H LIG 1 -3.474 -3.712 6.333 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -2.555 -4.192 8.171 0.00 0.00 +0.139 C ENDBRANCH 3 7 BRANCH 1 12 ATOM 12 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.453 OA BRANCH 12 17 ATOM 13 C LIG 1 -0.015 2.853 4.978 0.00 0.00 +0.021 A ATOM 14 C LIG 1 1.354 3.110 4.918 0.00 0.00 +0.089 A ATOM 15 C LIG 1 2.172 2.348 4.084 0.00 0.00 +0.021 A ATOM 16 C LIG 1 1.620 1.328 3.309 0.00 0.00 +0.039 A ATOM 17 C LIG 1 0.250 1.071 3.369 0.00 0.00 +0.145 A ATOM 18 C LIG 1 -0.568 1.833 4.203 0.00 0.00 +0.039 A BRANCH 14 19 ATOM 19 N LIG 1 1.912 4.142 5.702 0.00 0.00 -0.128 N ATOM 20 H LIG 1 2.887 4.347 5.615 0.00 0.00 +0.000 HD ATOM 21 H LIG 1 1.309 4.711 6.260 0.00 0.00 +0.000 HD ENDBRANCH 14 19 ENDBRANCH 12 17 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 4690 REMARK Name = DCSD004425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.795 0.348 -0.402 0.00 0.00 +0.152 C ATOM 2 C LIG 1 1.001 1.455 0.104 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.267 1.319 0.525 0.00 0.00 +0.028 C ATOM 4 C LIG 1 -0.757 -0.058 0.434 0.00 0.00 +0.080 C ATOM 5 N LIG 1 -1.932 -0.496 0.140 0.00 0.00 -0.251 N ATOM 6 N LIG 1 -1.983 -1.915 -0.150 0.00 0.00 -0.168 NA ATOM 7 C LIG 1 -0.752 -2.271 0.042 0.00 0.00 +0.122 C ATOM 8 C LIG 1 0.160 -1.220 0.564 0.00 0.00 +0.041 C ATOM 9 C LIG 1 1.397 -0.927 -0.218 0.00 0.00 +0.041 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 1.569 2.847 0.200 0.00 0.00 +0.391 C ATOM 11 O LIG 1 2.594 2.966 0.934 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 0.953 3.732 -0.464 0.00 0.00 -0.240 OA ENDBRANCH 2 10 BRANCH 1 13 ATOM 13 O LIG 1 2.942 0.620 -1.119 0.00 0.00 -0.451 OA BRANCH 13 15 ATOM 14 C LIG 1 2.026 0.659 -3.326 0.00 0.00 +0.042 A ATOM 15 C LIG 1 2.975 0.193 -2.416 0.00 0.00 +0.173 A ATOM 16 C LIG 1 3.956 -0.708 -2.830 0.00 0.00 +0.177 A ATOM 17 F LIG 1 4.869 -1.160 -1.960 0.00 0.00 -0.201 F ATOM 18 C LIG 1 3.987 -1.144 -4.155 0.00 0.00 +0.062 A ATOM 19 C LIG 1 3.038 -0.678 -5.065 0.00 0.00 +0.143 A ATOM 20 F LIG 1 3.068 -1.097 -6.337 0.00 0.00 -0.204 F ATOM 21 C LIG 1 2.058 0.223 -4.651 0.00 0.00 +0.033 A ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 5 22 ATOM 22 C LIG 1 -3.182 0.235 -0.086 0.00 0.00 +0.127 C BRANCH 22 23 ATOM 23 C LIG 1 -4.238 -0.172 0.944 0.00 0.00 +0.024 C ATOM 24 C LIG 1 -5.586 0.493 0.666 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -3.779 0.122 2.373 0.00 0.00 +0.002 C ENDBRANCH 22 23 ENDBRANCH 5 22 TORSDOF 5 ENDMDL MODEL 4691 REMARK Name = DCSD004426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.294 -0.068 1.425 0.00 0.00 +0.234 C ATOM 2 O LIG 1 -0.627 -0.200 2.595 0.00 0.00 -0.274 OA ATOM 3 N LIG 1 -0.926 -0.561 0.306 0.00 0.00 -0.226 N ATOM 4 C LIG 1 -2.139 -1.353 0.373 0.00 0.00 +0.123 C ATOM 5 C LIG 1 -0.282 -0.263 -0.877 0.00 0.00 +0.260 C ATOM 6 O LIG 1 -0.598 -0.610 -2.007 0.00 0.00 -0.272 OA ATOM 7 C LIG 1 0.929 0.572 -0.540 0.00 0.00 +0.245 C ATOM 8 C LIG 1 0.930 0.688 0.982 0.00 0.00 +0.126 C ENDROOT BRANCH 7 9 ATOM 9 N LIG 1 0.769 1.834 -1.209 0.00 0.00 -0.170 N ATOM 10 H LIG 1 1.450 2.099 -1.918 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -0.306 2.696 -0.975 0.00 0.00 +0.349 C ATOM 12 O LIG 1 -1.217 2.467 -0.180 0.00 0.00 -0.249 OA ATOM 13 N LIG 1 -0.209 3.853 -1.762 0.00 0.00 -0.089 N ATOM 14 H LIG 1 0.592 3.927 -2.381 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -1.115 4.905 -1.766 0.00 0.00 +0.429 C ATOM 16 O LIG 1 -2.131 4.979 -1.084 0.00 0.00 -0.224 OA BRANCH 15 17 ATOM 17 O LIG 1 -0.703 5.860 -2.653 0.00 0.00 -0.441 OA BRANCH 17 18 ATOM 18 C LIG 1 -1.546 7.012 -2.764 0.00 0.00 +0.138 C ATOM 19 C LIG 1 -2.928 6.561 -3.233 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -0.911 7.950 -3.789 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -1.629 7.688 -1.396 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 7 9 BRANCH 7 22 ATOM 22 C LIG 1 2.219 0.002 -1.042 0.00 0.00 +0.344 C ATOM 23 O LIG 1 3.188 0.677 -1.360 0.00 0.00 -0.248 OA BRANCH 22 24 ATOM 24 O LIG 1 2.131 -1.358 -1.082 0.00 0.00 -0.447 OA BRANCH 24 25 ATOM 25 C LIG 1 3.302 -2.036 -1.547 0.00 0.00 +0.209 C ATOM 26 C LIG 1 3.046 -3.528 -1.533 0.00 0.00 +0.051 C ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 7 22 TORSDOF 6 ENDMDL MODEL 4692 REMARK Name = DCSD004427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.615 -1.954 0.239 0.00 0.00 +0.018 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.071 A ATOM 3 C LIG 1 3.149 -0.734 1.652 0.00 0.00 +0.018 A ATOM 4 C LIG 1 2.071 -0.160 2.326 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.766 -0.483 1.958 0.00 0.00 +0.075 A ATOM 6 C LIG 1 0.538 -1.380 0.914 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.312 0.090 2.632 0.00 0.00 -0.160 N ATOM 8 H LIG 1 -1.250 -0.182 2.321 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.288 1.006 3.698 0.00 0.00 +0.363 C ATOM 10 O LIG 1 0.708 1.477 4.240 0.00 0.00 -0.247 OA ATOM 11 N LIG 1 -1.569 1.350 4.107 0.00 0.00 -0.068 N ATOM 12 H LIG 1 -1.731 2.002 4.867 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -2.366 0.938 3.632 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 14 ATOM 14 N LIG 1 4.011 -2.212 -0.073 0.00 0.00 -0.212 N ATOM 15 H LIG 1 3.812 -2.435 -1.044 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 5.319 -2.544 0.329 0.00 0.00 +0.074 A ATOM 17 C LIG 1 5.577 -2.896 1.649 0.00 0.00 +0.040 A ATOM 18 C LIG 1 6.882 -3.211 1.993 0.00 0.00 +0.137 A ATOM 19 N LIG 1 7.918 -3.197 1.125 0.00 0.00 -0.239 NA ATOM 20 C LIG 1 7.629 -2.850 -0.149 0.00 0.00 +0.100 A ATOM 21 C LIG 1 6.359 -2.518 -0.594 0.00 0.00 +0.037 A BRANCH 18 22 ATOM 22 C LIG 1 7.209 -3.586 3.358 0.00 0.00 +0.283 C ATOM 23 O LIG 1 6.321 -3.647 4.228 0.00 0.00 -0.267 OA ATOM 24 N LIG 1 8.549 -3.891 3.631 0.00 0.00 -0.199 N ATOM 25 H LIG 1 9.222 -3.886 2.872 0.00 0.00 +0.000 HD ATOM 26 C LIG 1 9.026 -4.302 4.932 0.00 0.00 +0.139 C ENDBRANCH 18 22 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 4 ENDMDL MODEL 4693 REMARK Name = DCSD004429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.336 1.213 -1.801 0.00 0.00 -0.224 N ATOM 2 C LIG 1 -0.245 1.317 -0.556 0.00 0.00 +0.258 C ATOM 3 O LIG 1 -0.767 2.306 -0.058 0.00 0.00 -0.272 OA ATOM 4 C LIG 1 -0.118 -0.026 0.130 0.00 0.00 +0.225 C ATOM 5 N LIG 1 0.589 0.218 1.381 0.00 0.00 -0.189 N ATOM 6 H LIG 1 1.010 1.130 1.536 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 0.710 -0.747 2.366 0.00 0.00 +0.264 C ATOM 8 O LIG 1 1.524 -0.688 3.284 0.00 0.00 -0.271 OA ATOM 9 C LIG 1 -0.159 -1.959 2.134 0.00 0.00 +0.201 C ATOM 10 N LIG 1 -1.410 -1.523 1.551 0.00 0.00 -0.194 N ATOM 11 H LIG 1 -2.281 -1.866 1.947 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.682 -0.892 -0.848 0.00 0.00 +0.123 C ATOM 13 C LIG 1 -1.462 -0.655 0.474 0.00 0.00 +0.269 C ATOM 14 O LIG 1 -2.473 -0.480 -0.203 0.00 0.00 -0.271 OA ATOM 15 C LIG 1 0.903 -0.016 -2.050 0.00 0.00 +0.234 C ATOM 16 O LIG 1 1.503 -0.377 -3.054 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 17 ATOM 17 C LIG 1 0.387 2.310 -2.748 0.00 0.00 +0.128 C BRANCH 17 21 ATOM 18 C LIG 1 -3.038 2.363 -5.332 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.064 3.060 -4.124 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -1.951 3.043 -3.284 0.00 0.00 -0.003 A ATOM 21 C LIG 1 -0.811 2.329 -3.652 0.00 0.00 -0.002 A ATOM 22 C LIG 1 -0.785 1.631 -4.860 0.00 0.00 -0.003 A ATOM 23 C LIG 1 -1.898 1.648 -5.700 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 1 17 TORSDOF 2 ENDMDL MODEL 4694 REMARK Name = DCSD004430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.575 1.206 0.482 0.00 0.00 +0.104 C ATOM 2 C LIG 1 1.759 -0.198 0.855 0.00 0.00 +0.155 C ATOM 3 C LIG 1 0.716 -1.049 0.930 0.00 0.00 +0.043 C ATOM 4 C LIG 1 -0.674 -0.566 0.682 0.00 0.00 +0.057 C ATOM 5 C LIG 1 -1.607 -1.426 -0.121 0.00 0.00 +0.191 C ATOM 6 N LIG 1 -2.136 -0.831 -1.155 0.00 0.00 -0.151 NA ATOM 7 N LIG 1 -1.476 0.454 -1.158 0.00 0.00 -0.250 N ATOM 8 C LIG 1 -0.596 0.601 -0.232 0.00 0.00 +0.082 C ATOM 9 C LIG 1 0.424 1.639 -0.068 0.00 0.00 +0.032 C ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -1.877 -2.700 0.296 0.00 0.00 -0.105 N ATOM 11 H LIG 1 -2.497 -3.256 -0.249 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.444 -3.027 1.130 0.00 0.00 +0.000 HD ENDBRANCH 5 10 BRANCH 1 13 ATOM 13 C LIG 1 2.627 2.150 0.669 0.00 0.00 +0.103 C ATOM 14 N LIG 1 3.482 2.918 0.822 0.00 0.00 -0.191 NA ENDBRANCH 1 13 BRANCH 2 15 ATOM 15 O LIG 1 3.037 -0.656 1.124 0.00 0.00 -0.451 OA BRANCH 15 16 ATOM 16 C LIG 1 3.508 -1.661 0.331 0.00 0.00 +0.173 A ATOM 17 C LIG 1 3.875 -2.882 0.895 0.00 0.00 +0.177 A ATOM 18 F LIG 1 3.767 -3.076 2.216 0.00 0.00 -0.201 F ATOM 19 C LIG 1 4.356 -3.909 0.082 0.00 0.00 +0.062 A ATOM 20 C LIG 1 4.470 -3.714 -1.294 0.00 0.00 +0.143 A ATOM 21 F LIG 1 4.930 -4.701 -2.075 0.00 0.00 -0.204 F ATOM 22 C LIG 1 4.102 -2.493 -1.858 0.00 0.00 +0.033 A ATOM 23 C LIG 1 3.621 -1.466 -1.046 0.00 0.00 +0.042 A ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 7 24 ATOM 24 C LIG 1 -1.812 1.326 -2.288 0.00 0.00 +0.127 C BRANCH 24 25 ATOM 25 C LIG 1 -3.262 1.803 -2.188 0.00 0.00 +0.024 C ATOM 26 C LIG 1 -3.674 2.625 -3.409 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -3.512 2.591 -0.902 0.00 0.00 +0.002 C ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 6 ENDMDL MODEL 4695 REMARK Name = DCSD004431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.585 -0.978 -2.454 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -2.240 -0.977 -1.102 0.00 0.00 +0.067 A ATOM 3 C LIG 1 -2.995 -1.714 -0.189 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -4.094 -2.451 -0.628 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.439 -2.452 -1.979 0.00 0.00 +0.145 A ATOM 6 C LIG 1 -3.685 -1.715 -2.892 0.00 0.00 +0.039 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.116 -0.223 -0.653 0.00 0.00 -0.272 N ATOM 8 C LIG 1 -1.015 0.426 0.816 0.00 0.00 +0.281 C ATOM 9 O LIG 1 -2.062 0.494 1.444 0.00 0.00 -0.265 OA ATOM 10 C LIG 1 0.333 0.897 1.318 0.00 0.00 +0.145 C ATOM 11 C LIG 1 1.289 1.134 0.195 0.00 0.00 +0.025 C ATOM 12 C LIG 1 1.103 0.730 -1.065 0.00 0.00 +0.021 C ATOM 13 C LIG 1 -0.107 -0.022 -1.432 0.00 0.00 +0.083 C BRANCH 10 14 ATOM 14 N LIG 1 0.102 2.120 2.085 0.00 0.00 -0.123 NA ATOM 15 H LIG 1 -0.747 2.197 2.600 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 0.874 2.733 2.231 0.00 0.00 +0.000 HD ENDBRANCH 10 14 ENDBRANCH 2 7 BRANCH 5 17 ATOM 17 O LIG 1 -5.512 -3.172 -2.407 0.00 0.00 -0.453 OA BRANCH 17 18 ATOM 18 C LIG 1 -6.386 -2.562 -3.292 0.00 0.00 +0.148 A ATOM 19 C LIG 1 -6.809 -1.256 -3.066 0.00 0.00 +0.061 A ATOM 20 C LIG 1 -7.683 -0.691 -3.980 0.00 0.00 +0.139 A ATOM 21 N LIG 1 -8.150 -1.330 -5.076 0.00 0.00 -0.239 NA ATOM 22 C LIG 1 -7.717 -2.597 -5.262 0.00 0.00 +0.102 A ATOM 23 C LIG 1 -6.844 -3.252 -4.408 0.00 0.00 +0.058 A BRANCH 20 24 ATOM 24 C LIG 1 -8.158 0.669 -3.795 0.00 0.00 +0.283 C ATOM 25 O LIG 1 -7.770 1.349 -2.827 0.00 0.00 -0.267 OA ATOM 26 N LIG 1 -9.039 1.173 -4.760 0.00 0.00 -0.199 N ATOM 27 H LIG 1 -9.274 0.600 -5.563 0.00 0.00 +0.000 HD ATOM 28 C LIG 1 -9.580 2.513 -4.728 0.00 0.00 +0.139 C ENDBRANCH 20 24 ENDBRANCH 17 18 ENDBRANCH 5 17 TORSDOF 5 ENDMDL MODEL 4696 REMARK Name = DCSD004433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.326 0.096 2.636 0.00 0.00 -0.212 N ATOM 2 H LIG 1 -0.338 -0.078 1.635 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 1.150 -3.153 3.633 0.00 0.00 +0.019 A ATOM 4 C LIG 1 0.633 -3.296 4.920 0.00 0.00 +0.089 A ATOM 5 C LIG 1 -0.203 -2.313 5.449 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -0.522 -1.186 4.690 0.00 0.00 +0.018 A ATOM 7 C LIG 1 -0.004 -1.044 3.403 0.00 0.00 +0.071 A ATOM 8 C LIG 1 0.832 -2.027 2.874 0.00 0.00 +0.018 A BRANCH 4 9 ATOM 9 N LIG 1 0.954 -4.436 5.686 0.00 0.00 -0.128 N ATOM 10 H LIG 1 0.539 -4.550 6.589 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 1.515 -5.156 5.278 0.00 0.00 +0.000 HD ENDBRANCH 4 9 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 -0.635 1.425 2.986 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -0.094 1.989 4.136 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -0.431 3.299 4.436 0.00 0.00 +0.137 A ATOM 15 N LIG 1 -1.253 4.061 3.680 0.00 0.00 -0.239 NA ATOM 16 C LIG 1 -1.760 3.478 2.570 0.00 0.00 +0.100 A ATOM 17 C LIG 1 -1.485 2.177 2.183 0.00 0.00 +0.037 A BRANCH 14 18 ATOM 18 C LIG 1 0.105 3.939 5.624 0.00 0.00 +0.283 C ATOM 19 O LIG 1 0.888 3.327 6.374 0.00 0.00 -0.267 OA ATOM 20 N LIG 1 -0.279 5.264 5.862 0.00 0.00 -0.199 N ATOM 21 H LIG 1 -0.869 5.738 5.186 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 0.187 6.043 6.987 0.00 0.00 +0.139 C ENDBRANCH 14 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 4697 REMARK Name = DCSD004434 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.970 1.608 0.027 0.00 0.00 +0.043 C ATOM 2 C LIG 1 1.675 0.327 0.410 0.00 0.00 +0.190 C ATOM 3 N LIG 1 1.146 -0.879 0.441 0.00 0.00 -0.145 NA ATOM 4 N LIG 1 -0.202 -0.795 0.125 0.00 0.00 -0.208 N ATOM 5 C LIG 1 -1.080 0.352 0.348 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -2.284 0.095 -0.500 0.00 0.00 -0.223 NA ATOM 7 C LIG 1 -2.094 -1.096 -0.975 0.00 0.00 +0.121 C ATOM 8 C LIG 1 -0.780 -1.660 -0.596 0.00 0.00 +0.123 C ATOM 9 C LIG 1 -0.365 1.602 0.003 0.00 0.00 +0.042 C ENDROOT BRANCH 2 10 ATOM 10 N LIG 1 3.016 0.445 0.715 0.00 0.00 -0.105 N ATOM 11 H LIG 1 3.505 -0.376 0.970 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 3.422 1.345 0.665 0.00 0.00 +0.000 HD ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 4698 REMARK Name = DCSD004435 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.874 -1.553 -0.802 0.00 0.00 +0.127 A ATOM 2 N LIG 1 2.688 -1.750 -2.124 0.00 0.00 -0.146 NA ATOM 3 N LIG 1 1.534 -1.321 -2.702 0.00 0.00 -0.146 NA ATOM 4 C LIG 1 0.604 -0.709 -1.938 0.00 0.00 +0.127 A ATOM 5 C LIG 1 0.767 -0.494 -0.585 0.00 0.00 +0.084 A ATOM 6 C LIG 1 1.942 -0.931 0.003 0.00 0.00 +0.084 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.281 0.171 0.174 0.00 0.00 +0.286 C ATOM 8 O LIG 1 -1.188 -0.474 0.729 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 -0.226 1.558 0.275 0.00 0.00 -0.084 N ATOM 10 H LIG 1 -0.927 2.079 0.791 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 0.532 2.058 -0.176 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 6 12 ATOM 12 C LIG 1 2.213 -0.753 1.422 0.00 0.00 +0.286 C ATOM 13 O LIG 1 1.897 -1.620 2.255 0.00 0.00 -0.267 OA ATOM 14 N LIG 1 2.856 0.416 1.816 0.00 0.00 -0.084 N ATOM 15 H LIG 1 3.073 0.598 2.790 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 3.115 1.101 1.114 0.00 0.00 +0.000 HD ENDBRANCH 6 12 TORSDOF 2 ENDMDL MODEL 4699 REMARK Name = DCSD004436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.508 -6.410 4.509 0.00 0.00 +0.108 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.352 -5.844 3.815 0.00 0.00 -0.212 NA ATOM 3 H LIG 1 0.521 -5.896 2.806 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 C LIG 1 -0.861 -6.546 4.150 0.00 0.00 +0.115 C BRANCH 4 8 ATOM 5 C LIG 1 -4.286 -4.912 2.168 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -3.549 -5.930 1.562 0.00 0.00 -0.000 A ATOM 7 C LIG 1 -2.433 -6.462 2.208 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -2.054 -5.976 3.460 0.00 0.00 -0.005 A ATOM 9 C LIG 1 -2.791 -4.958 4.065 0.00 0.00 -0.003 A ATOM 10 C LIG 1 -3.907 -4.426 3.419 0.00 0.00 -0.000 A ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 2.805 -5.723 4.116 0.00 0.00 +0.108 C BRANCH 11 12 ATOM 12 N LIG 1 3.942 -6.296 4.785 0.00 0.00 -0.212 NA ATOM 13 H LIG 1 3.826 -6.229 5.802 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 5.184 -5.614 4.418 0.00 0.00 +0.115 C BRANCH 14 15 ATOM 15 C LIG 1 6.381 -6.229 5.084 0.00 0.00 -0.005 A ATOM 16 C LIG 1 7.072 -7.265 4.456 0.00 0.00 -0.003 A ATOM 17 C LIG 1 8.183 -7.838 5.074 0.00 0.00 -0.000 A ATOM 18 C LIG 1 8.604 -7.374 6.320 0.00 0.00 +0.000 A ATOM 19 C LIG 1 7.913 -6.338 6.949 0.00 0.00 -0.000 A ATOM 20 C LIG 1 6.801 -5.766 6.331 0.00 0.00 -0.003 A ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 4700 REMARK Name = DCSD004437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.665 -3.291 -1.012 0.00 0.00 -0.215 N ATOM 2 H LIG 1 4.146 -4.183 -0.962 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.650 -3.151 -1.948 0.00 0.00 +0.148 A ATOM 4 N LIG 1 2.001 -1.968 -2.031 0.00 0.00 -0.228 NA ATOM 5 C LIG 1 1.022 -1.885 -2.959 0.00 0.00 +0.096 A ATOM 6 C LIG 1 0.664 -2.923 -3.805 0.00 0.00 -0.000 A ATOM 7 C LIG 1 1.355 -4.123 -3.690 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.369 -4.248 -2.746 0.00 0.00 +0.035 A BRANCH 6 9 ATOM 9 C LIG 1 -0.426 -2.758 -4.804 0.00 0.00 +0.063 C BRANCH 9 10 ATOM 10 C LIG 1 0.067 -2.242 -6.159 0.00 0.00 +0.187 C BRANCH 10 11 ATOM 11 O LIG 1 0.984 -3.174 -6.719 0.00 0.00 -0.220 OA ATOM 12 H LIG 1 1.268 -2.808 -7.572 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 1 3 BRANCH 1 13 ATOM 13 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.140 C BRANCH 13 15 ATOM 14 C LIG 1 5.027 -3.516 1.818 0.00 0.00 +0.001 A ATOM 15 C LIG 1 5.227 -2.650 0.744 0.00 0.00 -0.000 A ATOM 16 C LIG 1 6.505 -2.162 0.469 0.00 0.00 +0.001 A ATOM 17 C LIG 1 7.582 -2.541 1.270 0.00 0.00 +0.037 A ATOM 18 C LIG 1 7.382 -3.408 2.344 0.00 0.00 +0.139 A ATOM 19 C LIG 1 6.104 -3.896 2.618 0.00 0.00 +0.037 A BRANCH 18 20 ATOM 20 O LIG 1 8.433 -3.777 3.126 0.00 0.00 -0.471 OA ATOM 21 C LIG 1 9.712 -3.242 2.789 0.00 0.00 +0.253 C ENDBRANCH 18 20 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 7 ENDMDL MODEL 4701 REMARK Name = DCSD004439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.040 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.159 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.145 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.041 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.014 -2.211 -0.074 0.00 0.00 -0.060 N ATOM 8 H LIG 1 4.935 -2.175 0.383 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 3.992 -2.801 -1.353 0.00 0.00 +0.539 C ATOM 10 N LIG 1 5.103 -2.850 -2.190 0.00 0.00 +0.136 N ATOM 11 H LIG 1 6.004 -2.464 -1.926 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 5.063 -3.352 -3.074 0.00 0.00 +0.000 HD BRANCH 9 13 ATOM 13 N LIG 1 2.816 -3.413 -1.787 0.00 0.00 +0.136 N ATOM 14 H LIG 1 2.756 -3.851 -2.704 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 1.985 -3.436 -1.200 0.00 0.00 +0.000 HD ENDBRANCH 9 13 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 16 ATOM 16 O LIG 1 -0.288 0.077 2.611 0.00 0.00 -0.453 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.850 -0.636 3.657 0.00 0.00 +0.148 A ATOM 18 C LIG 1 -1.110 -1.995 3.514 0.00 0.00 -0.470 A ATOM 19 C LIG 1 -1.673 -2.663 4.589 0.00 0.00 +0.139 A ATOM 20 N LIG 1 -1.985 -2.077 5.766 0.00 0.00 -0.239 NA ATOM 21 C LIG 1 -1.717 -0.756 5.868 0.00 0.00 +0.199 A ATOM 22 C LIG 1 -1.156 0.002 4.853 0.00 0.00 +0.155 A BRANCH 19 23 ATOM 23 C LIG 1 -1.967 -4.083 4.496 0.00 0.00 +0.283 C ATOM 24 O LIG 1 -1.699 -4.718 3.459 0.00 0.00 -0.267 OA ATOM 25 N LIG 1 -2.536 -4.691 5.622 0.00 0.00 -0.199 N ATOM 26 H LIG 1 -2.676 -4.142 6.463 0.00 0.00 +0.336 HD ATOM 27 C LIG 1 -2.863 -6.097 5.692 0.00 0.00 +0.139 C ENDBRANCH 19 23 ENDBRANCH 16 17 ENDBRANCH 5 16 TORSDOF 6 ENDMDL MODEL 4702 REMARK Name = DCSD004440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.335 1.496 -0.837 0.00 0.00 +0.005 C ATOM 2 C LIG 1 0.996 0.296 -0.429 0.00 0.00 +0.037 C ATOM 3 C LIG 1 0.161 -0.933 -0.296 0.00 0.00 +0.163 C ATOM 4 N LIG 1 -1.126 -0.676 0.364 0.00 0.00 -0.215 NA ATOM 5 C LIG 1 -1.633 0.493 0.139 0.00 0.00 +0.140 C ATOM 6 CL LIG 1 -3.206 0.761 0.810 0.00 0.00 -0.061 Cl ATOM 7 N LIG 1 1.028 -1.880 0.443 0.00 0.00 -0.225 NA ATOM 8 C LIG 1 2.171 -1.260 0.481 0.00 0.00 +0.101 C ATOM 9 C LIG 1 2.256 0.098 -0.056 0.00 0.00 +0.024 C ATOM 10 C LIG 1 -0.982 1.605 -0.620 0.00 0.00 +0.031 C ENDROOT TORSDOF 0 ENDMDL MODEL 4703 REMARK Name = DCSD004442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.035 4.229 -1.895 0.00 0.00 +0.003 A ATOM 2 C LIG 1 3.994 3.394 -0.779 0.00 0.00 +0.006 A ATOM 3 C LIG 1 5.029 3.427 0.156 0.00 0.00 +0.003 A ATOM 4 C LIG 1 6.105 4.296 -0.026 0.00 0.00 +0.037 A ATOM 5 C LIG 1 6.146 5.131 -1.143 0.00 0.00 +0.139 A ATOM 6 C LIG 1 5.111 5.097 -2.077 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.858 2.477 -0.587 0.00 0.00 +0.077 A ATOM 8 C LIG 1 1.991 2.543 0.631 0.00 0.00 +0.282 A ATOM 9 O LIG 1 2.158 3.385 1.508 0.00 0.00 -0.265 OA ATOM 10 N LIG 1 0.992 1.588 0.659 0.00 0.00 -0.185 N ATOM 11 H LIG 1 0.363 1.566 1.456 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.817 0.679 -0.357 0.00 0.00 +0.202 A ATOM 13 N LIG 1 1.549 0.610 -1.419 0.00 0.00 -0.222 NA ATOM 14 C LIG 1 2.568 1.527 -1.496 0.00 0.00 +0.105 A ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 O LIG 1 7.196 5.979 -1.320 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 8.220 5.962 -0.326 0.00 0.00 +0.253 C ENDBRANCH 5 15 TORSDOF 2 ENDMDL MODEL 4704 REMARK Name = DCSD004443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.576 4.789 0.307 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.803 3.587 0.979 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.728 2.767 1.322 0.00 0.00 +0.070 A ATOM 4 C LIG 1 1.427 3.147 0.994 0.00 0.00 +0.075 A ATOM 5 C LIG 1 1.201 4.348 0.322 0.00 0.00 +0.017 A ATOM 6 C LIG 1 2.275 5.169 -0.022 0.00 0.00 +0.001 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 2.998 1.519 2.025 0.00 0.00 +0.266 C ATOM 8 O LIG 1 3.545 1.531 3.140 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 2.594 0.338 1.394 0.00 0.00 -0.200 N ATOM 10 H LIG 1 2.096 0.391 0.512 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 2.770 -0.975 1.972 0.00 0.00 +0.139 C ENDBRANCH 3 7 BRANCH 4 12 ATOM 12 N LIG 1 0.336 2.340 1.331 0.00 0.00 -0.212 N ATOM 13 H LIG 1 0.426 1.772 2.160 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 -0.858 2.213 0.679 0.00 0.00 +0.075 C ATOM 15 C LIG 1 -2.050 1.886 1.426 0.00 0.00 +0.053 C ATOM 16 C LIG 1 -3.158 1.197 0.692 0.00 0.00 +0.164 C ATOM 17 N LIG 1 -3.435 1.813 -0.613 0.00 0.00 -0.225 NA ATOM 18 C LIG 1 -2.391 2.299 -1.198 0.00 0.00 +0.102 C ATOM 19 N LIG 1 -4.311 1.265 1.619 0.00 0.00 -0.225 NA ATOM 20 C LIG 1 -3.792 1.769 2.699 0.00 0.00 +0.101 C ATOM 21 C LIG 1 -2.388 2.176 2.680 0.00 0.00 +0.025 C ATOM 22 C LIG 1 -1.009 2.368 -0.648 0.00 0.00 +0.037 C ENDBRANCH 12 14 ENDBRANCH 4 12 TORSDOF 3 ENDMDL MODEL 4705 REMARK Name = DCSD004444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.035 4.229 -1.895 0.00 0.00 +0.003 A ATOM 2 C LIG 1 3.994 3.394 -0.779 0.00 0.00 +0.006 A ATOM 3 C LIG 1 5.029 3.427 0.156 0.00 0.00 +0.003 A ATOM 4 C LIG 1 6.105 4.296 -0.026 0.00 0.00 +0.037 A ATOM 5 C LIG 1 6.146 5.131 -1.143 0.00 0.00 +0.145 A ATOM 6 C LIG 1 5.111 5.097 -2.077 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.858 2.477 -0.587 0.00 0.00 +0.077 A ATOM 8 C LIG 1 1.991 2.543 0.631 0.00 0.00 +0.282 A ATOM 9 O LIG 1 2.158 3.385 1.508 0.00 0.00 -0.265 OA ATOM 10 N LIG 1 0.992 1.588 0.659 0.00 0.00 -0.185 N ATOM 11 H LIG 1 0.363 1.566 1.456 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.817 0.679 -0.357 0.00 0.00 +0.202 A ATOM 13 N LIG 1 1.549 0.610 -1.419 0.00 0.00 -0.222 NA ATOM 14 C LIG 1 2.568 1.527 -1.496 0.00 0.00 +0.105 A ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 O LIG 1 7.196 5.979 -1.320 0.00 0.00 -0.453 OA BRANCH 15 16 ATOM 16 C LIG 1 7.628 6.706 -0.224 0.00 0.00 +0.148 A ATOM 17 C LIG 1 6.705 7.336 0.604 0.00 0.00 +0.061 A ATOM 18 C LIG 1 7.189 8.052 1.687 0.00 0.00 +0.139 A ATOM 19 N LIG 1 8.501 8.176 1.988 0.00 0.00 -0.239 NA ATOM 20 C LIG 1 9.368 7.551 1.160 0.00 0.00 +0.102 A ATOM 21 C LIG 1 8.987 6.811 0.052 0.00 0.00 +0.058 A BRANCH 18 22 ATOM 22 C LIG 1 6.270 8.730 2.586 0.00 0.00 +0.283 C ATOM 23 O LIG 1 5.041 8.659 2.406 0.00 0.00 -0.267 OA ATOM 24 N LIG 1 6.832 9.434 3.658 0.00 0.00 -0.199 N ATOM 25 H LIG 1 7.837 9.407 3.796 0.00 0.00 +0.000 HD ATOM 26 C LIG 1 6.051 10.138 4.649 0.00 0.00 +0.139 C ENDBRANCH 18 22 ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 4 ENDMDL MODEL 4706 REMARK Name = DCSD004445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.864 1.366 -0.116 0.00 0.00 +0.000 C ATOM 2 N LIG 1 1.190 -0.105 -0.404 0.00 0.00 +1.000 N ATOM 3 C LIG 1 0.226 -0.630 -1.476 0.00 0.00 +0.000 C ATOM 4 C LIG 1 -1.208 -0.498 -0.978 0.00 0.00 +0.000 C ATOM 5 N LIG 1 -1.189 0.105 0.403 0.00 0.00 +1.000 N ATOM 6 F LIG 1 -2.490 0.220 0.845 0.00 0.00 +0.000 F ATOM 7 C LIG 1 -0.440 -0.787 1.360 0.00 0.00 +0.000 C ATOM 8 C LIG 1 1.001 -0.920 0.882 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -0.576 1.481 0.372 0.00 0.00 +0.000 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 2.623 -0.232 -0.890 0.00 0.00 +0.000 C ATOM 11 CL LIG 1 2.962 -1.930 -1.202 0.00 0.00 +0.000 Cl ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 4707 REMARK Name = DCSD004446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.205 -0.589 0.019 0.00 0.00 +0.020 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 3 C LIG 1 2.559 -2.099 1.871 0.00 0.00 +0.020 A ATOM 4 C LIG 1 1.480 -1.526 2.545 0.00 0.00 +0.039 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.145 A ATOM 6 C LIG 1 1.126 -0.016 0.692 0.00 0.00 +0.039 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.000 -2.204 -0.066 0.00 0.00 -0.160 N ATOM 8 H LIG 1 4.223 -1.823 -0.991 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 4.836 -3.252 0.357 0.00 0.00 +0.363 C ATOM 10 O LIG 1 4.767 -3.865 1.418 0.00 0.00 -0.247 OA ATOM 11 N LIG 1 5.805 -3.548 -0.592 0.00 0.00 -0.068 N ATOM 12 H LIG 1 6.492 -4.280 -0.445 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 5.828 -3.017 -1.457 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.453 OA BRANCH 14 15 ATOM 15 C LIG 1 -1.194 -0.777 3.221 0.00 0.00 +0.148 A ATOM 16 C LIG 1 -1.659 -1.900 2.545 0.00 0.00 +0.061 A ATOM 17 C LIG 1 -2.565 -2.721 3.198 0.00 0.00 +0.139 A ATOM 18 N LIG 1 -3.023 -2.498 4.450 0.00 0.00 -0.239 NA ATOM 19 C LIG 1 -2.548 -1.397 5.075 0.00 0.00 +0.102 A ATOM 20 C LIG 1 -1.642 -0.514 4.511 0.00 0.00 +0.058 A BRANCH 17 21 ATOM 21 C LIG 1 -3.084 -3.907 2.539 0.00 0.00 +0.283 C ATOM 22 O LIG 1 -2.708 -4.210 1.392 0.00 0.00 -0.267 OA ATOM 23 N LIG 1 -3.995 -4.689 3.261 0.00 0.00 -0.199 N ATOM 24 H LIG 1 -4.220 -4.431 4.216 0.00 0.00 +0.000 HD ATOM 25 C LIG 1 -4.582 -5.908 2.753 0.00 0.00 +0.139 C ENDBRANCH 17 21 ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 4 ENDMDL MODEL 4708 REMARK Name = DCSD004447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.208 -2.424 -1.043 0.00 0.00 +0.091 C ATOM 2 C LIG 1 0.377 -1.225 -1.817 0.00 0.00 +0.013 C ATOM 3 C LIG 1 0.774 -0.633 -0.449 0.00 0.00 +0.002 C ATOM 4 C LIG 1 0.784 -2.079 0.088 0.00 0.00 +0.013 C ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -0.217 -3.962 -3.079 0.00 0.00 -0.002 A ATOM 6 C LIG 1 -0.055 -3.820 -1.701 0.00 0.00 -0.014 A ATOM 7 C LIG 1 0.247 -4.932 -0.915 0.00 0.00 -0.002 A ATOM 8 C LIG 1 0.386 -6.187 -1.508 0.00 0.00 +0.029 A ATOM 9 C LIG 1 0.224 -6.330 -2.886 0.00 0.00 +0.140 A ATOM 10 F LIG 1 0.356 -7.535 -3.455 0.00 0.00 -0.204 F ATOM 11 C LIG 1 -0.078 -5.217 -3.671 0.00 0.00 +0.029 A ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 C LIG 1 -1.720 -2.307 -0.667 0.00 0.00 +0.264 C ATOM 13 O LIG 1 -2.155 -2.690 0.416 0.00 0.00 -0.271 OA ATOM 14 N LIG 1 -2.497 -1.760 -1.661 0.00 0.00 -0.087 N ATOM 15 H LIG 1 -3.497 -1.622 -1.559 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -2.053 -1.484 -2.530 0.00 0.00 +0.000 HD ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 4709 REMARK Name = DCSD004448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.129 -1.111 2.461 0.00 0.00 +0.016 A ATOM 2 C LIG 1 0.996 -2.034 1.424 0.00 0.00 +0.051 A ATOM 3 C LIG 1 2.021 -2.945 1.165 0.00 0.00 +0.053 A ATOM 4 C LIG 1 3.178 -2.933 1.944 0.00 0.00 +0.157 A ATOM 5 C LIG 1 3.311 -2.010 2.981 0.00 0.00 +0.123 A ATOM 6 C LIG 1 2.286 -1.099 3.240 0.00 0.00 +0.022 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.164 -2.047 0.643 0.00 0.00 -0.303 N ATOM 8 C LIG 1 -1.443 -1.629 1.227 0.00 0.00 +0.123 C ATOM 9 C LIG 1 -2.595 -2.181 0.394 0.00 0.00 +0.164 C ATOM 10 O LIG 1 -2.450 -1.800 -0.974 0.00 0.00 -0.350 OA ATOM 11 C LIG 1 -1.257 -2.357 -1.526 0.00 0.00 +0.164 C ATOM 12 C LIG 1 -0.030 -1.814 -0.802 0.00 0.00 +0.123 C ENDBRANCH 2 7 BRANCH 5 13 ATOM 13 N LIG 1 4.477 -1.986 3.777 0.00 0.00 -0.125 N ATOM 14 H LIG 1 5.227 -2.608 3.558 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 4.569 -1.285 4.483 0.00 0.00 +0.000 HD ENDBRANCH 5 13 BRANCH 4 16 ATOM 16 O LIG 1 4.168 -3.831 1.675 0.00 0.00 -0.470 OA ATOM 17 C LIG 1 5.169 -3.430 0.743 0.00 0.00 +0.253 C ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4710 REMARK Name = DCSD004449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.126 4.426 -2.082 0.00 0.00 +0.002 A ATOM 2 C LIG 1 4.342 3.958 -1.575 0.00 0.00 +0.019 A ATOM 3 C LIG 1 4.397 2.752 -0.840 0.00 0.00 +0.098 A ATOM 4 N LIG 1 5.569 2.297 -0.349 0.00 0.00 -0.248 NA ATOM 5 C LIG 1 6.694 3.013 -0.572 0.00 0.00 +0.059 A ATOM 6 C LIG 1 7.959 2.460 -0.005 0.00 0.00 +0.052 C ATOM 7 C LIG 1 6.729 4.197 -1.277 0.00 0.00 +0.015 A ATOM 8 C LIG 1 3.227 2.028 -0.621 0.00 0.00 +0.098 A ATOM 9 N LIG 1 3.271 0.876 0.080 0.00 0.00 -0.248 NA ATOM 10 C LIG 1 2.125 0.187 0.281 0.00 0.00 +0.059 A ATOM 11 C LIG 1 2.237 -1.079 1.063 0.00 0.00 +0.052 C ATOM 12 C LIG 1 0.892 0.586 -0.187 0.00 0.00 +0.015 A ATOM 13 C LIG 1 0.837 1.769 -0.908 0.00 0.00 +0.003 A ATOM 14 C LIG 1 2.003 2.511 -1.138 0.00 0.00 +0.019 A ATOM 15 C LIG 1 5.530 4.671 -1.784 0.00 0.00 +0.003 A ATOM 16 C LIG 1 1.961 3.705 -1.864 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 4711 REMARK Name = DCSD004452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.101 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.225 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.186 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.124 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.023 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.992 -2.087 4.692 0.00 0.00 -0.106 N ATOM 8 H LIG 1 0.358 -2.766 5.053 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.849 -1.867 5.150 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 10 ATOM 10 N LIG 1 2.827 -0.268 3.589 0.00 0.00 -0.125 N ATOM 11 H LIG 1 3.033 -0.707 4.465 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 3.486 0.345 3.151 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 4712 REMARK Name = DCSD004454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.382 -1.092 -2.532 0.00 0.00 -0.307 N ATOM 2 C LIG 1 1.578 -1.899 -2.262 0.00 0.00 +0.093 C ATOM 3 C LIG 1 2.044 -1.701 -0.821 0.00 0.00 +0.054 C ATOM 4 C LIG 1 0.915 -1.946 0.173 0.00 0.00 +0.155 C ATOM 5 C LIG 1 -0.276 -1.051 -0.159 0.00 0.00 +0.054 C ATOM 6 C LIG 1 -0.742 -1.254 -1.598 0.00 0.00 +0.093 C ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -0.592 0.456 -4.115 0.00 0.00 +0.035 A ATOM 8 C LIG 1 0.077 -0.734 -3.851 0.00 0.00 +0.051 A ATOM 9 C LIG 1 0.443 -1.568 -4.902 0.00 0.00 +0.035 A ATOM 10 C LIG 1 0.119 -1.169 -6.189 0.00 0.00 +0.100 A ATOM 11 N LIG 1 -0.530 -0.021 -6.485 0.00 0.00 -0.242 NA ATOM 12 C LIG 1 -0.869 0.764 -5.437 0.00 0.00 +0.100 A ENDBRANCH 1 8 BRANCH 4 13 ATOM 13 O LIG 1 1.386 -1.654 1.484 0.00 0.00 -0.223 OA ATOM 14 H LIG 1 0.648 -1.826 2.090 0.00 0.00 +0.000 HD ENDBRANCH 4 13 TORSDOF 2 ENDMDL MODEL 4713 REMARK Name = DCSD004456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.010 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.105 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.153 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.023 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.981 -2.130 4.757 0.00 0.00 +0.435 C ATOM 8 F LIG 1 1.059 -3.491 4.703 0.00 0.00 -0.164 F ATOM 9 F LIG 1 0.009 -1.855 5.676 0.00 0.00 -0.164 F ATOM 10 F LIG 1 2.147 -1.719 5.337 0.00 0.00 -0.164 F ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 C LIG 1 -0.081 0.149 -0.346 0.00 0.00 +0.389 C ATOM 12 O LIG 1 0.747 0.985 -0.872 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 -1.169 -0.206 -0.939 0.00 0.00 -0.240 OA ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4714 REMARK Name = DCSD004457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.022 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.086 A ATOM 3 CL LIG 1 3.094 -0.174 3.726 0.00 0.00 -0.080 Cl ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.149 A ATOM 5 CL LIG 1 0.924 -2.280 4.953 0.00 0.00 -0.060 Cl ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.096 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 -0.077 0.141 -0.332 0.00 0.00 +0.343 C ATOM 10 O LIG 1 0.643 0.951 -0.933 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -1.262 -0.336 -0.823 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 -1.672 0.144 -2.108 0.00 0.00 +0.209 C ATOM 13 C LIG 1 -2.995 -0.494 -2.474 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 8 9 TORSDOF 3 ENDMDL MODEL 4715 REMARK Name = DCSD004458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.337 -2.199 -0.341 0.00 0.00 +0.021 A ATOM 2 C LIG 1 0.026 -2.518 -0.266 0.00 0.00 +0.061 A ATOM 3 N LIG 1 1.022 -1.612 -0.089 0.00 0.00 -0.231 NA ATOM 4 C LIG 1 0.580 -0.354 0.009 0.00 0.00 +0.160 A ATOM 5 N LIG 1 1.328 0.796 0.191 0.00 0.00 -0.232 N ATOM 6 N LIG 1 0.561 2.002 0.258 0.00 0.00 -0.172 NA ATOM 7 C LIG 1 -0.640 1.504 0.108 0.00 0.00 +0.082 A ATOM 8 C LIG 1 -1.863 2.366 0.101 0.00 0.00 +0.054 C ATOM 9 C LIG 1 2.774 0.820 0.311 0.00 0.00 +0.155 C ATOM 10 C LIG 1 -0.723 0.056 -0.052 0.00 0.00 +0.057 A ATOM 11 C LIG 1 0.441 -3.947 -0.384 0.00 0.00 +0.052 C ATOM 12 C LIG 1 -1.728 -0.864 -0.230 0.00 0.00 +0.085 A ENDROOT BRANCH 12 13 ATOM 13 C LIG 1 -3.147 -0.499 -0.305 0.00 0.00 +0.388 C ATOM 14 O LIG 1 -3.661 -0.225 -1.456 0.00 0.00 -0.240 OA ATOM 15 O LIG 1 -3.840 -0.463 0.782 0.00 0.00 -0.240 OA ENDBRANCH 12 13 TORSDOF 1 ENDMDL MODEL 4716 REMARK Name = DCSD004459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.696 -0.991 -1.791 0.00 0.00 +0.022 A ATOM 2 C LIG 1 0.962 -2.228 -2.368 0.00 0.00 +0.063 A ATOM 3 N LIG 1 0.800 -3.434 -1.774 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 0.338 -3.334 -0.514 0.00 0.00 +0.260 A ATOM 5 O LIG 1 0.092 -4.403 0.294 0.00 0.00 -0.334 OA ATOM 6 N LIG 1 -0.375 -3.958 1.524 0.00 0.00 -0.080 NA ATOM 7 C LIG 1 -0.402 -2.625 1.431 0.00 0.00 +0.103 A ATOM 8 C LIG 1 -0.856 -1.829 2.584 0.00 0.00 +0.056 C ATOM 9 C LIG 1 0.035 -2.169 0.175 0.00 0.00 +0.079 A ATOM 10 C LIG 1 1.474 -2.260 -3.772 0.00 0.00 +0.052 C ATOM 11 C LIG 1 0.218 -0.947 -0.482 0.00 0.00 +0.087 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 -0.078 0.331 0.177 0.00 0.00 +0.388 C ATOM 13 O LIG 1 0.856 0.921 0.842 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 -1.264 0.826 0.072 0.00 0.00 -0.240 OA ENDBRANCH 11 12 TORSDOF 1 ENDMDL MODEL 4717 REMARK Name = DCSD004461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.102 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.206 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.286 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.137 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.013 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.878 -0.259 3.627 0.00 0.00 +0.392 C ATOM 8 O LIG 1 3.943 -0.960 3.437 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 2.848 0.748 4.429 0.00 0.00 -0.240 OA ENDBRANCH 5 7 BRANCH 4 10 ATOM 10 O LIG 1 0.953 -2.087 4.647 0.00 0.00 -0.265 OA ATOM 11 H LIG 1 1.789 -1.763 5.011 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 4718 REMARK Name = DCSD004462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.017 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.099 2.641 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.628 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.053 C BRANCH 10 11 ATOM 11 C LIG 1 3.776 -3.608 -0.701 0.00 0.00 -0.015 A ATOM 12 C LIG 1 4.213 -4.758 -0.052 0.00 0.00 +0.017 A ATOM 13 C LIG 1 3.915 -5.981 -0.632 0.00 0.00 +0.099 A ATOM 14 N LIG 1 3.228 -6.125 -1.787 0.00 0.00 -0.242 NA ATOM 15 C LIG 1 2.821 -4.985 -2.389 0.00 0.00 +0.099 A ATOM 16 C LIG 1 3.067 -3.715 -1.892 0.00 0.00 +0.017 A ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 4719 REMARK Name = DCSD004463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.027 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.227 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.208 A ATOM 5 CL LIG 1 0.934 -2.275 4.954 0.00 0.00 -0.055 Cl ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.318 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.079 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 2.840 -0.262 3.589 0.00 0.00 +0.083 N ATOM 9 O LIG 1 3.880 -0.938 3.402 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 2.816 0.723 4.367 0.00 0.00 -0.576 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 4720 REMARK Name = DCSD004464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.208 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.280 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.069 A ATOM 8 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.086 A ATOM 10 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.002 A ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -2.081 5.642 -1.541 0.00 0.00 +0.388 C ATOM 12 O LIG 1 -1.672 5.944 -2.721 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 -1.963 6.434 -0.536 0.00 0.00 -0.240 OA ENDBRANCH 9 11 BRANCH 6 14 ATOM 14 O LIG 1 -6.037 2.886 -1.450 0.00 0.00 -0.265 OA ATOM 15 H LIG 1 -6.415 3.743 -1.693 0.00 0.00 +0.000 HD ENDBRANCH 6 14 TORSDOF 2 ENDMDL MODEL 4721 REMARK Name = DCSD004465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.069 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.282 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.169 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.282 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.069 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.089 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 2.334 0.886 1.053 0.00 0.00 +0.388 C ATOM 8 O LIG 1 2.063 1.384 -0.104 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 3.401 1.194 1.705 0.00 0.00 -0.240 OA ENDBRANCH 6 7 BRANCH 2 10 ATOM 10 O LIG 1 -1.784 -1.684 0.932 0.00 0.00 -0.265 OA ATOM 11 H LIG 1 -1.838 -1.225 0.082 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 4 12 ATOM 12 O LIG 1 0.968 -2.077 4.648 0.00 0.00 -0.265 OA ATOM 13 H LIG 1 1.805 -1.746 5.002 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 3 ENDMDL MODEL 4722 REMARK Name = DCSD004466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.097 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.245 NA ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.098 A ATOM 4 C LIG 1 0.965 -2.140 4.757 0.00 0.00 +0.056 C ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.207 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.051 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.031 A ENDROOT BRANCH 5 8 ATOM 8 O LIG 1 2.779 -0.297 3.586 0.00 0.00 -0.286 OA ATOM 9 H LIG 1 2.808 -0.771 4.433 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 6 10 ATOM 10 C LIG 1 2.351 0.901 1.046 0.00 0.00 +0.212 C BRANCH 10 11 ATOM 11 O LIG 1 3.079 0.253 0.011 0.00 0.00 -0.215 OA ATOM 12 H LIG 1 3.691 0.912 -0.356 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 6 10 BRANCH 7 13 ATOM 13 C LIG 1 -0.107 0.142 -0.365 0.00 0.00 +0.210 C BRANCH 13 14 ATOM 14 O LIG 1 -0.551 1.486 -0.218 0.00 0.00 -0.215 OA ATOM 15 H LIG 1 -0.756 1.811 -1.109 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 7 13 TORSDOF 5 ENDMDL MODEL 4723 REMARK Name = DCSD004467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.196 0.633 0.861 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.847 0.988 1.716 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -0.602 1.806 2.831 0.00 0.00 +0.020 A ATOM 4 C LIG 1 0.705 2.270 3.087 0.00 0.00 +0.009 A ATOM 5 C LIG 1 0.929 3.084 4.203 0.00 0.00 +0.054 A ATOM 6 BR LIG 1 2.619 3.795 4.697 0.00 0.00 -0.047 Br ATOM 7 C LIG 1 -0.149 3.402 5.016 0.00 0.00 +0.105 A ATOM 8 N LIG 1 -1.412 2.978 4.802 0.00 0.00 -0.242 NA ATOM 9 C LIG 1 1.743 1.902 2.216 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -1.608 2.192 3.719 0.00 0.00 +0.099 A ATOM 11 C LIG 1 1.488 1.089 1.110 0.00 0.00 +0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 4724 REMARK Name = DCSD004469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.004 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.138 A ATOM 4 CL LIG 1 0.972 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.230 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.153 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.023 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -1.888 -1.722 0.880 0.00 0.00 +0.435 C ATOM 9 F LIG 1 -3.008 -1.412 1.596 0.00 0.00 -0.164 F ATOM 10 F LIG 1 -1.971 -3.062 0.630 0.00 0.00 -0.164 F ATOM 11 F LIG 1 -2.051 -1.121 -0.335 0.00 0.00 -0.164 F ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 4725 REMARK Name = DCSD004471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.006 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.038 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.171 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.209 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.171 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.038 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.013 -2.073 4.693 0.00 0.00 -0.107 N ATOM 8 H LIG 1 0.390 -2.754 5.069 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.874 -1.842 5.138 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 10 ATOM 10 N LIG 1 -1.811 -1.670 0.876 0.00 0.00 -0.107 N ATOM 11 H LIG 1 -2.468 -2.281 1.310 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -2.001 -1.224 0.005 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 4726 REMARK Name = DCSD004473 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.019 A ATOM 2 C LIG 1 4.144 -3.599 -0.236 0.00 0.00 +0.099 A ATOM 3 N LIG 1 5.162 -4.217 -0.877 0.00 0.00 -0.237 NA ATOM 4 CA LIG 1 6.120 -3.416 -1.395 0.00 0.00 +0.161 A ATOM 5 C LIG 1 6.107 -2.033 -1.304 0.00 0.00 +0.026 A ATOM 6 C LIG 1 5.044 -1.435 -0.637 0.00 0.00 +0.003 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 3.085 -0.423 1.287 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.679 -2.265 0.603 0.00 0.00 +0.002 A ATOM 10 C LIG 1 0.600 -1.691 1.276 0.00 0.00 +0.030 A ATOM 11 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 12 F LIG 1 -0.272 0.067 2.602 0.00 0.00 -0.204 F ATOM 13 C LIG 1 2.006 0.150 1.960 0.00 0.00 +0.030 A ENDBRANCH 1 8 BRANCH 4 14 ATOM 14 C LIG 1 7.236 -4.074 -2.097 0.00 0.00 +0.405 C ATOM 15 OXT LIG 1 8.165 -3.342 -2.603 0.00 0.00 -0.239 OA ATOM 16 O LIG 1 7.243 -5.359 -2.178 0.00 0.00 -0.239 OA ENDBRANCH 4 14 TORSDOF 2 ENDMDL MODEL 4727 REMARK Name = DCSD004478 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.041 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.169 A ATOM 3 F LIG 1 2.766 -0.295 3.566 0.00 0.00 -0.202 F ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.167 A ATOM 5 CL LIG 1 0.967 -2.251 4.953 0.00 0.00 -0.059 Cl ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.146 A ATOM 8 CL LIG 1 -2.099 -1.837 0.844 0.00 0.00 -0.061 Cl ATOM 9 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.111 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -0.049 0.169 -0.348 0.00 0.00 +0.390 C ATOM 11 O LIG 1 -0.713 1.271 -0.408 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 0.383 -0.437 -1.398 0.00 0.00 -0.240 OA ENDBRANCH 9 10 TORSDOF 1 ENDMDL MODEL 4728 REMARK Name = DCSD004479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.028 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.093 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.083 A ATOM 4 CL LIG 1 3.068 -0.239 3.799 0.00 0.00 -0.080 Cl ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.110 A ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.241 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 2.312 0.893 1.021 0.00 0.00 +0.389 C ATOM 9 O LIG 1 3.248 0.441 0.263 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 2.149 2.147 1.253 0.00 0.00 -0.240 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 4729 REMARK Name = DCSD004480 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.010 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.049 A ATOM 3 I LIG 1 -0.206 0.379 -0.882 0.00 0.00 -0.041 I ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.138 A ATOM 7 CL LIG 1 0.973 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.031 A ENDROOT TORSDOF 0 ENDMDL MODEL 4730 REMARK Name = DCSD004481 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.017 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 -0.012 A ATOM 3 C LIG 1 2.332 0.902 1.023 0.00 0.00 +0.031 C ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.105 A ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 2.866 -0.286 3.660 0.00 0.00 +0.389 C ATOM 9 O LIG 1 2.831 0.710 4.476 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 3.925 -0.999 3.485 0.00 0.00 -0.240 OA ENDBRANCH 4 8 TORSDOF 1 ENDMDL MODEL 4731 REMARK Name = DCSD004482 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.039 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.159 A ATOM 3 F LIG 1 2.761 -0.303 3.575 0.00 0.00 -0.203 F ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.128 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.101 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 -0.081 0.148 -0.346 0.00 0.00 +0.389 C ATOM 9 O LIG 1 0.748 0.985 -0.872 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 -1.169 -0.206 -0.939 0.00 0.00 -0.240 OA ENDBRANCH 7 8 TORSDOF 1 ENDMDL MODEL 4732 REMARK Name = DCSD004483 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.052 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.215 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.141 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.239 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.102 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 -0.081 0.149 -0.346 0.00 0.00 +0.389 C ATOM 8 O LIG 1 0.747 0.986 -0.872 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -1.170 -0.206 -0.938 0.00 0.00 -0.240 OA ENDBRANCH 6 7 BRANCH 2 10 ATOM 10 O LIG 1 2.777 -0.299 3.584 0.00 0.00 -0.285 OA ATOM 11 H LIG 1 3.312 0.337 3.080 0.00 0.00 +0.000 HD ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 4733 REMARK Name = DCSD004487 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.004 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.038 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.169 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.888 -1.722 0.880 0.00 0.00 +0.052 C ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.015 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 1.014 -2.072 4.693 0.00 0.00 -0.107 N ATOM 9 H LIG 1 0.391 -2.753 5.070 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.875 -1.841 5.138 0.00 0.00 +0.000 HD ENDBRANCH 3 8 TORSDOF 1 ENDMDL MODEL 4734 REMARK Name = DCSD004489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.082 A ATOM 2 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.245 NA ATOM 3 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.082 A ATOM 4 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.061 A ATOM 6 CL LIG 1 -2.001 5.883 -1.583 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 11 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.030 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 -8.859 2.492 -1.740 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -7.978 1.764 -2.540 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -6.601 1.933 -2.394 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -6.105 2.830 -1.448 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -6.986 3.558 -0.648 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -8.363 3.389 -0.794 0.00 0.00 +0.000 A ENDBRANCH 1 15 TORSDOF 1 ENDMDL MODEL 4735 REMARK Name = DCSD004490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.013 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.137 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.285 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.204 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.156 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.024 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.887 -1.722 0.881 0.00 0.00 +0.435 C ATOM 8 F LIG 1 -3.008 -1.413 1.596 0.00 0.00 -0.164 F ATOM 9 F LIG 1 -1.970 -3.062 0.631 0.00 0.00 -0.164 F ATOM 10 F LIG 1 -2.051 -1.122 -0.335 0.00 0.00 -0.164 F ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 C LIG 1 2.877 -0.259 3.628 0.00 0.00 +0.392 C ATOM 12 O LIG 1 3.942 -0.959 3.440 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 2.847 0.749 4.430 0.00 0.00 -0.240 OA ENDBRANCH 2 11 BRANCH 3 14 ATOM 14 O LIG 1 0.952 -2.085 4.648 0.00 0.00 -0.265 OA ATOM 15 H LIG 1 1.787 -1.761 5.012 0.00 0.00 +0.000 HD ENDBRANCH 3 14 TORSDOF 3 ENDMDL MODEL 4736 REMARK Name = DCSD004491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.743 1.902 2.216 0.00 0.00 +0.003 A ATOM 2 C LIG 1 0.705 2.270 3.087 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -0.602 1.806 2.831 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -1.608 2.192 3.719 0.00 0.00 +0.099 A ATOM 5 N LIG 1 -1.412 2.978 4.802 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.149 3.402 5.016 0.00 0.00 +0.099 A ATOM 7 C LIG 1 -0.847 0.988 1.716 0.00 0.00 +0.044 A ATOM 8 C LIG 1 0.196 0.633 0.861 0.00 0.00 +0.196 A ATOM 9 C LIG 1 0.929 3.084 4.203 0.00 0.00 +0.021 A ATOM 10 C LIG 1 1.488 1.089 1.110 0.00 0.00 +0.042 A ENDROOT BRANCH 8 11 ATOM 11 O LIG 1 -0.049 -0.160 -0.218 0.00 0.00 -0.287 OA ATOM 12 H LIG 1 -0.990 -0.394 -0.257 0.00 0.00 +0.000 HD ENDBRANCH 8 11 TORSDOF 1 ENDMDL MODEL 4737 REMARK Name = DCSD004493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.025 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.105 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.099 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -1.099 1.252 -2.084 0.00 0.00 +0.007 A ATOM 8 C LIG 1 0.033 0.760 -2.696 0.00 0.00 +0.035 A ATOM 9 S LIG 1 1.014 -0.132 -1.613 0.00 0.00 -0.086 S ATOM 10 C LIG 1 -0.075 0.137 -0.320 0.00 0.00 +0.031 A ATOM 11 C LIG 1 -1.162 0.891 -0.707 0.00 0.00 +0.007 A ENDBRANCH 1 10 BRANCH 5 12 ATOM 12 C LIG 1 2.870 -0.272 3.642 0.00 0.00 +0.389 C ATOM 13 O LIG 1 3.700 0.564 3.117 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 3.073 -0.811 4.795 0.00 0.00 -0.240 OA ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 4738 REMARK Name = DCSD004494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.095 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.138 A ATOM 6 CL LIG 1 0.973 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.031 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.078 0.143 -0.330 0.00 0.00 +0.343 C ATOM 9 O LIG 1 0.642 0.955 -0.930 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 O LIG 1 -1.263 -0.334 -0.823 0.00 0.00 -0.441 OA ATOM 11 C LIG 1 -1.673 0.148 -2.107 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 4739 REMARK Name = DCSD004495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.028 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.108 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.117 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.241 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.105 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.100 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.817 -0.287 3.609 0.00 0.00 -0.126 N ATOM 8 H LIG 1 3.008 -0.736 4.485 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.491 0.326 3.190 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 6 10 ATOM 10 C LIG 1 -0.081 0.148 -0.346 0.00 0.00 +0.389 C ATOM 11 O LIG 1 0.747 0.985 -0.872 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 -1.170 -0.207 -0.938 0.00 0.00 -0.240 OA ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 4740 REMARK Name = DCSD004496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.068 A ATOM 2 CA LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.164 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 4 CA LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.164 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.068 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.199 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.988 -2.118 4.741 0.00 0.00 +0.405 C ATOM 8 OXT LIG 1 2.063 -1.792 5.369 0.00 0.00 -0.239 OA ATOM 9 O LIG 1 0.129 -2.946 5.221 0.00 0.00 -0.239 OA ENDBRANCH 4 7 BRANCH 2 10 ATOM 10 C LIG 1 -1.871 -1.709 0.882 0.00 0.00 +0.405 C ATOM 11 OXT LIG 1 -2.116 -1.194 -0.272 0.00 0.00 -0.239 OA ATOM 12 O LIG 1 -2.664 -2.548 1.450 0.00 0.00 -0.239 OA ENDBRANCH 2 10 BRANCH 6 13 ATOM 13 O LIG 1 2.262 0.815 1.098 0.00 0.00 -0.286 OA ATOM 14 H LIG 1 3.018 0.956 1.690 0.00 0.00 +0.000 HD ENDBRANCH 6 13 TORSDOF 3 ENDMDL MODEL 4741 REMARK Name = DCSD004497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.080 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.355 0.111 2.654 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -0.757 -0.395 3.885 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -1.834 0.209 4.513 0.00 0.00 +0.099 A ATOM 10 N LIG 1 -2.517 1.258 4.004 0.00 0.00 -0.242 NA ATOM 11 C LIG 1 -2.097 1.722 2.805 0.00 0.00 +0.099 A ATOM 12 C LIG 1 -1.032 1.190 2.097 0.00 0.00 +0.021 A ENDBRANCH 5 7 BRANCH 3 13 ATOM 13 C LIG 1 3.971 -2.281 2.762 0.00 0.00 +0.388 C ATOM 14 O LIG 1 4.954 -2.804 2.116 0.00 0.00 -0.241 OA ATOM 15 O LIG 1 3.908 -2.287 4.048 0.00 0.00 -0.241 OA ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 4742 REMARK Name = DCSD004498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.025 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.081 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.103 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.105 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.332 0.902 1.023 0.00 0.00 +0.419 C ATOM 8 F LIG 1 3.572 0.371 0.823 0.00 0.00 -0.166 F ATOM 9 F LIG 1 2.530 2.030 1.766 0.00 0.00 -0.166 F ATOM 10 F LIG 1 1.921 1.348 -0.201 0.00 0.00 -0.166 F ENDBRANCH 2 7 BRANCH 3 11 ATOM 11 C LIG 1 2.866 -0.286 3.660 0.00 0.00 +0.389 C ATOM 12 O LIG 1 2.831 0.710 4.476 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 3.925 -0.999 3.485 0.00 0.00 -0.240 OA ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 4743 REMARK Name = DCSD004499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.107 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.225 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.166 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.039 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 0.974 -2.083 4.670 0.00 0.00 -0.190 N ATOM 8 N LIG 1 2.068 -1.786 5.362 0.00 0.00 -0.140 NA ATOM 9 C LIG 1 1.840 -2.575 6.469 0.00 0.00 +0.221 C ATOM 10 N LIG 1 0.776 -3.315 6.572 0.00 0.00 -0.200 NA ATOM 11 C LIG 1 0.087 -3.028 5.319 0.00 0.00 +0.203 C ENDBRANCH 5 7 BRANCH 2 12 ATOM 12 C LIG 1 -0.081 0.148 -0.346 0.00 0.00 +0.389 C ATOM 13 O LIG 1 0.748 0.984 -0.872 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 -1.169 -0.207 -0.939 0.00 0.00 -0.240 OA ENDBRANCH 2 12 TORSDOF 2 ENDMDL MODEL 4744 REMARK Name = DCSD004500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.042 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.355 0.111 2.654 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -0.757 -0.395 3.885 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -1.835 0.208 4.513 0.00 0.00 +0.099 A ATOM 10 N LIG 1 -2.518 1.258 4.003 0.00 0.00 -0.242 NA ATOM 11 C LIG 1 -2.098 1.722 2.805 0.00 0.00 +0.099 A ATOM 12 C LIG 1 -1.032 1.189 2.097 0.00 0.00 +0.021 A ENDBRANCH 5 7 BRANCH 3 13 ATOM 13 C LIG 1 3.959 -2.271 2.753 0.00 0.00 +0.234 C ATOM 14 O LIG 1 3.981 -2.321 3.986 0.00 0.00 -0.283 OA ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 4745 REMARK Name = DCSD004501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.646 -1.933 4.694 0.00 0.00 +0.236 A ATOM 2 N LIG 1 2.732 -3.199 4.228 0.00 0.00 -0.210 NA ATOM 3 C LIG 1 3.596 -4.018 4.869 0.00 0.00 +0.102 A ATOM 4 C LIG 1 4.373 -3.632 5.949 0.00 0.00 +0.021 A ATOM 5 C LIG 1 4.257 -2.322 6.401 0.00 0.00 +0.013 A ATOM 6 C LIG 1 3.379 -1.450 5.767 0.00 0.00 +0.133 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 3.246 -0.062 6.236 0.00 0.00 +0.392 C ATOM 8 O LIG 1 2.424 0.722 5.629 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 3.957 0.324 7.239 0.00 0.00 -0.240 OA ENDBRANCH 6 7 BRANCH 1 10 ATOM 10 O LIG 1 1.759 -1.098 4.036 0.00 0.00 -0.436 OA BRANCH 10 14 ATOM 11 C LIG 1 -0.374 -2.676 0.844 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.864 -2.071 0.625 0.00 0.00 +0.003 A ATOM 13 C LIG 1 1.581 -1.542 1.698 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.060 -1.617 2.990 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -0.178 -2.221 3.208 0.00 0.00 +0.038 A ATOM 16 C LIG 1 -0.895 -2.750 2.135 0.00 0.00 +0.003 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 4746 REMARK Name = DCSD004502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.013 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.109 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.210 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.225 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.058 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.080 0.147 -0.346 0.00 0.00 +0.389 C ATOM 8 O LIG 1 0.749 0.983 -0.873 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -1.169 -0.207 -0.939 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 0.968 -2.075 4.649 0.00 0.00 -0.456 OA ATOM 11 C LIG 1 -0.010 -2.986 5.138 0.00 0.00 +0.254 C ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 4747 REMARK Name = DCSD004503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.080 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.318 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.209 A ATOM 4 CL LIG 1 0.933 -2.274 4.954 0.00 0.00 -0.055 Cl ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.217 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.140 A ATOM 7 CL LIG 1 -2.087 -1.814 0.816 0.00 0.00 -0.061 Cl ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.037 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 2.840 -0.261 3.590 0.00 0.00 +0.083 N ATOM 10 O LIG 1 3.880 -0.937 3.403 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 2.815 0.724 4.366 0.00 0.00 -0.576 OA ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 4748 REMARK Name = DCSD004504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.029 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.064 A ATOM 3 BR LIG 1 3.243 -0.126 3.796 0.00 0.00 -0.046 Br ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.145 A ATOM 5 CL LIG 1 0.917 -2.287 4.950 0.00 0.00 -0.061 Cl ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.118 A ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.109 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 -0.067 0.123 -0.288 0.00 0.00 -0.126 N ATOM 10 H LIG 1 -0.934 -0.110 -0.736 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 0.546 0.809 -0.686 0.00 0.00 +0.000 HD ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 4749 REMARK Name = DCSD004505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.241 NA ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.219 A ATOM 6 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.075 A ATOM 7 BR LIG 1 0.445 -0.647 0.204 0.00 0.00 -0.046 Br ATOM 8 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.037 A ATOM 10 BR LIG 1 0.453 4.830 -1.021 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.004 A ENDROOT BRANCH 5 13 ATOM 13 O LIG 1 -2.594 -0.342 -0.269 0.00 0.00 -0.284 OA ATOM 14 H LIG 1 -1.964 -1.036 -0.030 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 1 ENDMDL MODEL 4750 REMARK Name = DCSD004506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.954 -2.125 4.720 0.00 0.00 +0.253 C ATOM 2 O LIG 1 0.867 -1.520 5.797 0.00 0.00 -0.281 OA ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 0.173 0.353 2.059 0.00 0.00 +0.003 A ATOM 4 C LIG 1 0.376 -0.180 3.328 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.123 A ATOM 6 N LIG 1 0.890 -2.333 2.355 0.00 0.00 -0.240 NA ATOM 7 C LIG 1 0.684 -1.780 1.139 0.00 0.00 +0.099 A ATOM 8 C LIG 1 0.328 -0.456 0.939 0.00 0.00 +0.021 A ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 1.341 -3.580 4.850 0.00 0.00 +0.253 C ATOM 10 O LIG 1 2.538 -3.829 4.827 0.00 0.00 -0.281 OA BRANCH 9 11 ATOM 11 C LIG 1 0.300 -4.622 4.994 0.00 0.00 +0.123 A ATOM 12 N LIG 1 -0.977 -4.178 4.998 0.00 0.00 -0.240 NA ATOM 13 C LIG 1 -1.939 -5.119 5.128 0.00 0.00 +0.099 A ATOM 14 C LIG 1 -1.686 -6.476 5.253 0.00 0.00 +0.021 A ATOM 15 C LIG 1 -0.360 -6.894 5.244 0.00 0.00 +0.003 A ATOM 16 C LIG 1 0.658 -5.955 5.112 0.00 0.00 +0.022 A ENDBRANCH 9 11 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 4751 REMARK Name = DCSD004507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.138 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.239 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.954 -2.125 4.720 0.00 0.00 +0.302 C ATOM 8 O LIG 1 1.960 -1.853 5.401 0.00 0.00 -0.265 OA ATOM 9 N LIG 1 -0.006 -3.016 5.194 0.00 0.00 -0.082 N ATOM 10 H LIG 1 0.093 -3.474 6.094 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -0.824 -3.211 4.626 0.00 0.00 +0.000 HD ENDBRANCH 3 7 TORSDOF 1 ENDMDL MODEL 4752 REMARK Name = DCSD004508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.142 A ATOM 5 CL LIG 1 0.942 -2.271 4.952 0.00 0.00 -0.061 Cl ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.079 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.008 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 2.870 -0.247 3.602 0.00 0.00 +0.256 C ATOM 9 CL LIG 1 4.468 -0.548 2.897 0.00 0.00 -0.038 Cl ATOM 10 O LIG 1 2.779 0.296 4.723 0.00 0.00 -0.274 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 4753 REMARK Name = DCSD004509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.007 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.069 A ATOM 3 BR LIG 1 3.242 -0.129 3.801 0.00 0.00 -0.046 Br ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.176 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.096 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 -0.002 A ATOM 8 C LIG 1 -0.085 0.154 -0.363 0.00 0.00 +0.033 C ENDROOT BRANCH 4 9 ATOM 9 N LIG 1 0.977 -2.093 4.691 0.00 0.00 -0.107 N ATOM 10 H LIG 1 0.338 -2.771 5.044 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 1.831 -1.879 5.159 0.00 0.00 +0.000 HD ENDBRANCH 4 9 TORSDOF 1 ENDMDL MODEL 4754 REMARK Name = DCSD004510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.150 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.228 NA ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.116 A ATOM 4 BR LIG 1 1.070 -2.284 5.124 0.00 0.00 -0.028 Br ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.026 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.030 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.843 -1.731 0.948 0.00 0.00 +0.120 C ATOM 9 N LIG 1 -2.828 -2.064 0.434 0.00 0.00 -0.189 NA ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 4755 REMARK Name = DCSD004511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.076 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.959 -2.272 2.753 0.00 0.00 +0.341 C ATOM 8 O LIG 1 5.136 -2.325 2.371 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 3.515 -2.791 3.938 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 4.490 -3.429 4.771 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 3 7 BRANCH 5 11 ATOM 11 C LIG 1 -0.361 0.114 2.656 0.00 0.00 +0.341 C ATOM 12 O LIG 1 -1.020 1.073 2.234 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 -0.606 -0.518 3.845 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 -1.695 -0.019 4.630 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 5 11 TORSDOF 4 ENDMDL MODEL 4756 REMARK Name = DCSD004512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.083 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.052 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.230 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.177 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 O LIG 1 1.770 -1.104 4.037 0.00 0.00 -0.283 OA ATOM 11 H LIG 1 2.560 -1.550 4.382 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 5 12 ATOM 12 O LIG 1 -0.294 0.080 2.602 0.00 0.00 -0.468 OA ATOM 13 C LIG 1 -1.311 0.666 1.791 0.00 0.00 +0.253 C ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 4757 REMARK Name = DCSD004513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.342 C ATOM 2 O LIG 1 5.133 -1.667 -0.281 0.00 0.00 -0.245 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.921 -1.631 0.609 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.736 -2.350 0.767 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.658 -1.777 1.440 0.00 0.00 +0.042 A ATOM 6 C LIG 1 0.764 -0.485 1.956 0.00 0.00 +0.196 A ATOM 7 C LIG 1 1.948 0.234 1.798 0.00 0.00 +0.042 A ATOM 8 C LIG 1 3.027 -0.339 1.124 0.00 0.00 +0.010 A BRANCH 6 9 ATOM 9 O LIG 1 -0.289 0.073 2.613 0.00 0.00 -0.287 OA ATOM 10 H LIG 1 -0.063 0.969 2.910 0.00 0.00 +0.000 HD ENDBRANCH 6 9 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 O LIG 1 3.755 -3.494 -0.524 0.00 0.00 -0.440 OA BRANCH 11 12 ATOM 12 C LIG 1 4.788 -4.191 -1.231 0.00 0.00 +0.235 C BRANCH 12 16 ATOM 13 C LIG 1 3.350 -8.078 -2.337 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.172 -6.997 -3.200 0.00 0.00 -0.000 A ATOM 15 C LIG 1 3.640 -5.733 -2.841 0.00 0.00 -0.001 A ATOM 16 C LIG 1 4.285 -5.551 -1.617 0.00 0.00 +0.021 A ATOM 17 C LIG 1 4.463 -6.632 -0.754 0.00 0.00 -0.001 A ATOM 18 C LIG 1 3.995 -7.896 -1.114 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 4758 REMARK Name = DCSD004514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.304 -1.685 0.225 0.00 0.00 +0.322 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.269 -2.462 1.140 0.00 0.00 +0.409 C ATOM 3 O LIG 1 -2.214 -3.720 1.024 0.00 0.00 -0.241 OA ATOM 4 O LIG 1 -3.019 -1.764 1.877 0.00 0.00 -0.241 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 O LIG 1 -0.210 -2.545 -0.100 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 0.286 -2.420 -1.359 0.00 0.00 +0.342 C ATOM 7 O LIG 1 -0.114 -1.651 -2.219 0.00 0.00 -0.245 OA BRANCH 6 11 ATOM 8 C LIG 1 3.527 -5.139 -1.968 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.871 -5.101 -0.738 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.813 -4.213 -0.539 0.00 0.00 +0.006 A ATOM 11 C LIG 1 1.412 -3.364 -1.571 0.00 0.00 +0.076 A ATOM 12 C LIG 1 2.068 -3.402 -2.801 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.126 -4.290 -3.000 0.00 0.00 +0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 14 ATOM 14 C LIG 1 -0.740 -0.359 0.727 0.00 0.00 +0.322 C BRANCH 14 15 ATOM 15 C LIG 1 0.084 -0.361 2.028 0.00 0.00 +0.409 C ATOM 16 O LIG 1 -0.007 0.696 2.717 0.00 0.00 -0.241 OA ATOM 17 O LIG 1 0.772 -1.396 2.249 0.00 0.00 -0.241 OA ENDBRANCH 14 15 BRANCH 14 18 ATOM 18 O LIG 1 -1.823 0.559 0.887 0.00 0.00 -0.433 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.168 1.264 -0.222 0.00 0.00 +0.342 C ATOM 20 O LIG 1 -1.642 1.184 -1.321 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 C LIG 1 -3.299 2.179 0.075 0.00 0.00 +0.076 A ATOM 22 C LIG 1 -3.849 2.215 1.356 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -4.912 3.074 1.635 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.426 3.897 0.632 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.876 3.860 -0.649 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.813 3.001 -0.928 0.00 0.00 +0.006 A ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 4759 REMARK Name = DCSD004516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.025 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.096 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.103 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.083 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.077 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.004 -2.206 -0.093 0.00 0.00 -0.128 N ATOM 8 H LIG 1 4.722 -2.673 0.421 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.985 -2.217 -1.092 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 C LIG 1 3.960 -2.275 2.788 0.00 0.00 +0.389 C ATOM 11 O LIG 1 4.958 -1.547 3.148 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 3.867 -3.523 3.085 0.00 0.00 -0.240 OA ENDBRANCH 3 10 BRANCH 5 13 ATOM 13 N LIG 1 -0.334 0.100 2.640 0.00 0.00 +0.081 N ATOM 14 O LIG 1 -0.354 0.070 3.894 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 -1.255 0.629 1.972 0.00 0.00 -0.576 OA ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 4760 REMARK Name = DCSD004517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.011 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.107 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.149 A ATOM 4 F LIG 1 3.867 -2.223 2.704 0.00 0.00 -0.204 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.059 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.142 A ATOM 7 F LIG 1 -0.272 0.067 2.602 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.058 -2.235 -0.106 0.00 0.00 +0.390 C ATOM 10 O LIG 1 5.002 -2.779 0.581 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 4.070 -2.201 -1.393 0.00 0.00 -0.240 OA ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 4761 REMARK Name = DCSD004518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.079 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.290 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.085 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.125 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.202 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.049 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.019 -2.214 -0.079 0.00 0.00 +0.081 N ATOM 8 O LIG 1 4.940 -2.744 0.588 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 4.037 -2.184 -1.333 0.00 0.00 -0.576 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 C LIG 1 1.770 -1.109 4.149 0.00 0.00 +0.391 C ATOM 11 O LIG 1 0.769 -0.576 4.758 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 2.746 -1.667 4.775 0.00 0.00 -0.240 OA ENDBRANCH 4 10 BRANCH 5 13 ATOM 13 O LIG 1 -0.298 0.083 2.595 0.00 0.00 -0.286 OA ATOM 14 H LIG 1 -0.922 0.448 1.948 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 4762 REMARK Name = DCSD004519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.556 0.274 3.099 0.00 0.00 +0.063 S ATOM 2 O LIG 1 -0.179 -0.867 3.614 0.00 0.00 -0.153 OA ATOM 3 O LIG 1 1.485 0.975 3.967 0.00 0.00 -0.153 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 -2.848 1.968 1.710 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -2.516 3.322 1.660 0.00 0.00 +0.080 A ATOM 6 C LIG 1 -1.245 3.744 2.050 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -0.306 2.812 2.490 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -0.637 1.458 2.541 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.908 1.036 2.151 0.00 0.00 +0.020 A BRANCH 5 10 ATOM 10 C LIG 1 -3.508 4.306 1.195 0.00 0.00 +0.388 C ATOM 11 O LIG 1 -4.674 3.890 0.841 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 -3.176 5.550 1.158 0.00 0.00 -0.241 OA ENDBRANCH 5 10 ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 1.358 -0.170 1.639 0.00 0.00 -0.155 NA BRANCH 13 14 ATOM 14 C LIG 1 2.391 0.755 1.107 0.00 0.00 +0.096 C BRANCH 14 15 ATOM 15 C LIG 1 3.785 0.430 1.630 0.00 0.00 +0.019 C ATOM 16 C LIG 1 4.847 1.387 1.107 0.00 0.00 +0.002 C ENDBRANCH 14 15 ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 0.541 -0.772 0.554 0.00 0.00 +0.096 C BRANCH 17 18 ATOM 18 C LIG 1 1.336 -1.759 -0.292 0.00 0.00 +0.019 C ATOM 19 C LIG 1 1.868 -2.933 0.517 0.00 0.00 +0.002 C ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 1 13 TORSDOF 7 ENDMDL MODEL 4763 REMARK Name = DCSD004520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.402 -0.910 3.982 0.00 0.00 -0.148 NA ATOM 2 N LIG 1 0.609 -1.483 4.449 0.00 0.00 -0.148 NA ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 -0.173 -0.877 -0.202 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -1.420 -0.906 0.422 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -1.504 -0.917 1.814 0.00 0.00 +0.099 A ATOM 6 C LIG 1 -0.340 -0.899 2.583 0.00 0.00 +0.109 A ATOM 7 C LIG 1 0.908 -0.871 1.959 0.00 0.00 +0.021 A ATOM 8 C LIG 1 0.991 -0.860 0.566 0.00 0.00 +0.002 A BRANCH 5 9 ATOM 9 C LIG 1 -2.833 -0.947 2.451 0.00 0.00 +0.389 C ATOM 10 O LIG 1 -3.412 0.169 2.725 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 -3.367 -2.089 2.709 0.00 0.00 -0.240 OA ENDBRANCH 5 9 ENDBRANCH 1 6 BRANCH 2 12 ATOM 12 C LIG 1 0.547 -1.494 5.853 0.00 0.00 +0.103 A ATOM 13 C LIG 1 1.572 -2.086 6.592 0.00 0.00 +0.022 A ATOM 14 C LIG 1 1.509 -2.099 7.985 0.00 0.00 +0.016 A ATOM 15 C LIG 1 0.422 -1.520 8.640 0.00 0.00 +0.048 A ATOM 16 C LIG 1 -0.603 -0.929 7.901 0.00 0.00 +0.016 A ATOM 17 C LIG 1 -0.540 -0.916 6.508 0.00 0.00 +0.022 A BRANCH 15 18 ATOM 18 N LIG 1 0.358 -1.533 10.049 0.00 0.00 -0.304 N ATOM 19 C LIG 1 1.410 -2.157 10.825 0.00 0.00 +0.112 C ATOM 20 C LIG 1 -0.768 -0.935 10.738 0.00 0.00 +0.112 C ENDBRANCH 15 18 ENDBRANCH 2 12 TORSDOF 4 ENDMDL MODEL 4764 REMARK Name = DCSD004521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.007 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.080 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.007 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 5.238 -4.639 -1.107 0.00 0.00 +0.388 C ATOM 12 O LIG 1 5.627 -5.865 -1.052 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 6.001 -3.689 -1.524 0.00 0.00 -0.241 OA ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 4765 REMARK Name = DCSD004522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.016 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.119 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.208 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.117 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.293 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.076 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.053 -2.231 -0.120 0.00 0.00 +0.391 C ATOM 8 O LIG 1 3.983 -3.471 -0.457 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 5.072 -1.494 -0.394 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 -0.335 0.099 2.640 0.00 0.00 +0.081 N ATOM 11 O LIG 1 -0.354 0.069 3.894 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 -1.256 0.628 1.973 0.00 0.00 -0.576 OA ENDBRANCH 5 10 BRANCH 3 13 ATOM 13 O LIG 1 3.881 -2.228 2.723 0.00 0.00 -0.286 OA ATOM 14 H LIG 1 4.559 -2.583 2.128 0.00 0.00 +0.000 HD ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 4766 REMARK Name = DCSD004523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.196 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.079 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.889 -2.232 2.705 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 4.561 -2.584 2.100 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 C LIG 1 -0.361 0.113 2.658 0.00 0.00 +0.341 C ATOM 10 O LIG 1 -0.482 0.141 3.890 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -1.272 0.645 1.787 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 -2.428 1.266 2.361 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 5 9 TORSDOF 3 ENDMDL MODEL 4767 REMARK Name = DCSD004524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.086 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.997 -2.292 2.722 0.00 0.00 +0.388 C ATOM 8 O LIG 1 3.918 -3.547 2.990 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 5.009 -1.571 3.053 0.00 0.00 -0.240 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 S LIG 1 1.695 -1.075 4.462 0.00 0.00 -0.051 S ATOM 11 H LIG 1 2.847 -1.719 4.695 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 4768 REMARK Name = DCSD004525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.734 2.046 -0.538 0.00 0.00 +0.008 A ATOM 2 C LIG 1 0.736 1.035 -1.583 0.00 0.00 +0.076 A ATOM 3 C LIG 1 0.313 -0.220 -1.355 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -0.146 -0.552 -0.042 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.167 0.438 1.050 0.00 0.00 +0.082 A ATOM 6 N LIG 1 -0.601 0.047 2.212 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 -0.946 -1.380 1.990 0.00 0.00 +0.102 C ATOM 8 C LIG 1 -0.623 -1.638 0.558 0.00 0.00 +0.063 C ATOM 9 C LIG 1 0.315 1.798 0.714 0.00 0.00 +0.019 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 1.205 1.360 -2.933 0.00 0.00 +0.341 C ATOM 11 O LIG 1 1.728 0.549 -3.680 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 0.955 2.672 -3.176 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 1.359 3.144 -4.465 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 2 10 BRANCH 8 14 ATOM 14 C LIG 1 -0.820 -2.934 -0.072 0.00 0.00 +0.236 C ATOM 15 O LIG 1 -1.265 -3.911 0.529 0.00 0.00 -0.283 OA ENDBRANCH 8 14 TORSDOF 3 ENDMDL MODEL 4769 REMARK Name = DCSD004526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.076 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.290 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.083 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.096 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.064 A ATOM 6 CL LIG 1 -0.589 0.237 2.750 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.017 -2.218 -0.078 0.00 0.00 +0.081 N ATOM 9 O LIG 1 4.939 -2.748 0.590 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 4.034 -2.191 -1.332 0.00 0.00 -0.576 OA ENDBRANCH 2 8 BRANCH 4 11 ATOM 11 C LIG 1 1.789 -1.123 4.151 0.00 0.00 +0.389 C ATOM 12 O LIG 1 1.240 -2.130 4.733 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 2.329 -0.153 4.800 0.00 0.00 -0.240 OA ENDBRANCH 4 11 TORSDOF 2 ENDMDL MODEL 4770 REMARK Name = DCSD004528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.053 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.173 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.178 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.115 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.299 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.152 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.325 0.093 2.666 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -1.318 -0.623 2.937 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -0.260 1.300 2.999 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 6 10 ATOM 10 C LIG 1 -0.274 0.158 -0.229 0.00 0.00 +0.394 C ATOM 11 O LIG 1 -0.180 1.406 -0.528 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 -1.270 -0.571 -0.591 0.00 0.00 -0.240 OA ENDBRANCH 6 10 BRANCH 2 13 ATOM 13 O LIG 1 3.969 -2.188 -0.061 0.00 0.00 -0.468 OA ATOM 14 C LIG 1 3.936 -2.124 -1.485 0.00 0.00 +0.253 C ENDBRANCH 2 13 BRANCH 3 15 ATOM 15 O LIG 1 3.884 -2.229 2.717 0.00 0.00 -0.468 OA ATOM 16 C LIG 1 3.749 -3.616 3.021 0.00 0.00 +0.253 C ENDBRANCH 3 15 TORSDOF 4 ENDMDL MODEL 4771 REMARK Name = DCSD004529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.022 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.058 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.073 -2.204 -1.391 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.002 -2.779 0.585 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.388 0.132 2.674 0.00 0.00 +0.026 C ATOM 11 C LIG 1 -0.154 1.607 2.991 0.00 0.00 +0.005 C ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 4772 REMARK Name = DCSD004530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.080 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.375 0.121 2.665 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -1.318 0.663 1.976 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 -0.391 0.088 3.952 0.00 0.00 -0.241 OA ENDBRANCH 5 7 BRANCH 3 10 ATOM 10 S LIG 1 4.202 -2.412 2.922 0.00 0.00 -0.113 S ATOM 11 C LIG 1 4.758 -0.987 3.883 0.00 0.00 +0.074 C ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 4773 REMARK Name = DCSD004531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.036 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.143 A ATOM 3 F LIG 1 3.957 -2.182 -0.038 0.00 0.00 -0.204 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.059 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.143 A ATOM 6 F LIG 1 1.759 -1.099 4.014 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.084 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 -0.286 0.164 -0.199 0.00 0.00 +0.388 C ATOM 10 O LIG 1 -0.223 0.171 -1.486 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 -1.271 0.686 0.447 0.00 0.00 -0.241 OA ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 4774 REMARK Name = DCSD004532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.089 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.025 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.081 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.925 -2.254 2.731 0.00 0.00 -0.128 N ATOM 8 H LIG 1 3.860 -2.304 3.727 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.669 -2.703 2.236 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.374 0.121 2.665 0.00 0.00 +0.388 C ATOM 11 O LIG 1 -1.317 0.664 1.976 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 -0.390 0.088 3.952 0.00 0.00 -0.241 OA ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 4775 REMARK Name = DCSD004533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.074 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.081 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.914 -2.248 2.723 0.00 0.00 -0.179 N ATOM 8 H LIG 1 3.826 -2.231 3.745 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 5.067 -2.869 2.226 0.00 0.00 +0.246 C ATOM 10 O LIG 1 5.393 -3.008 1.052 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 5.944 -3.390 3.337 0.00 0.00 +0.097 C ENDBRANCH 3 7 BRANCH 5 12 ATOM 12 C LIG 1 -0.374 0.122 2.665 0.00 0.00 +0.388 C ATOM 13 O LIG 1 -1.317 0.665 1.975 0.00 0.00 -0.241 OA ATOM 14 O LIG 1 -0.390 0.089 3.952 0.00 0.00 -0.241 OA ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 4776 REMARK Name = DCSD004534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.072 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.072 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.010 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.080 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.419 C ATOM 8 F LIG 1 4.211 -3.576 0.155 0.00 0.00 -0.166 F ATOM 9 F LIG 1 5.278 -1.681 0.203 0.00 0.00 -0.166 F ATOM 10 F LIG 1 3.982 -2.151 -1.472 0.00 0.00 -0.166 F ENDBRANCH 2 7 BRANCH 4 11 ATOM 11 C LIG 1 1.753 -1.103 4.166 0.00 0.00 +0.419 C ATOM 12 F LIG 1 2.814 -0.459 4.735 0.00 0.00 -0.166 F ATOM 13 F LIG 1 1.763 -2.363 4.693 0.00 0.00 -0.166 F ATOM 14 F LIG 1 0.640 -0.508 4.689 0.00 0.00 -0.166 F ENDBRANCH 4 11 BRANCH 6 15 ATOM 15 C LIG 1 -0.287 0.163 -0.200 0.00 0.00 +0.388 C ATOM 16 O LIG 1 -0.223 0.168 -1.486 0.00 0.00 -0.241 OA ATOM 17 O LIG 1 -1.271 0.685 0.446 0.00 0.00 -0.241 OA ENDBRANCH 6 15 TORSDOF 3 ENDMDL MODEL 4777 REMARK Name = DCSD004535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.790 -1.696 4.842 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.747 -1.718 6.236 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.669 -1.144 6.910 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.633 -0.549 6.189 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.676 -0.527 4.795 0.00 0.00 +0.000 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.886 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.448 0.010 0.618 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.404 -0.011 2.012 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.238 -2.126 1.945 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.281 -2.105 0.551 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 4 13 ATOM 13 C LIG 1 1.624 -1.166 8.381 0.00 0.00 +0.388 C ATOM 14 O LIG 1 0.617 -0.628 8.978 0.00 0.00 -0.241 OA ATOM 15 O LIG 1 2.592 -1.722 9.022 0.00 0.00 -0.241 OA ENDBRANCH 4 13 TORSDOF 2 ENDMDL MODEL 4778 REMARK Name = DCSD004536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.705 0.435 1.157 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -0.095 -0.788 0.958 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -0.008 -1.928 1.844 0.00 0.00 +0.348 C ATOM 4 O LIG 1 0.705 -2.864 1.145 0.00 0.00 -0.386 OA ATOM 5 C LIG 1 1.081 -2.437 -0.099 0.00 0.00 +0.348 C ATOM 6 O LIG 1 1.717 -3.050 -0.931 0.00 0.00 -0.244 OA ATOM 7 O LIG 1 -0.459 -2.049 2.964 0.00 0.00 -0.244 OA ATOM 8 C LIG 1 0.558 -1.093 -0.205 0.00 0.00 +0.082 A ATOM 9 C LIG 1 0.646 -0.197 -1.252 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.040 1.063 -1.096 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.093 2.020 -2.120 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.510 3.268 -1.961 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.174 3.578 -0.777 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.240 2.643 0.256 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -0.641 1.381 0.119 0.00 0.00 +0.000 A ENDROOT BRANCH 1 19 ATOM 16 C LIG 1 -2.689 1.230 4.821 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -1.335 1.536 4.681 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -0.683 1.275 3.476 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -1.384 0.707 2.412 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -2.737 0.400 2.553 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -3.390 0.662 3.757 0.00 0.00 +0.000 A ENDBRANCH 1 19 TORSDOF 1 ENDMDL MODEL 4779 REMARK Name = DCSD004537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.009 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.022 A ATOM 6 C LIG 1 1.753 -1.103 4.166 0.00 0.00 +0.031 C ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.079 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 -0.287 0.163 -0.200 0.00 0.00 +0.388 C ATOM 10 O LIG 1 -0.223 0.168 -1.486 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 -1.271 0.685 0.446 0.00 0.00 -0.241 OA ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 4780 REMARK Name = DCSD004538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.030 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.140 A ATOM 4 F LIG 1 3.873 -2.223 2.694 0.00 0.00 -0.204 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.036 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.082 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -0.374 0.121 2.665 0.00 0.00 +0.388 C ATOM 9 O LIG 1 -1.318 0.663 1.976 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 -0.390 0.088 3.953 0.00 0.00 -0.241 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 4781 REMARK Name = DCSD004539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.082 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.291 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.082 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.041 A ATOM 5 BR LIG 1 1.742 -1.107 4.565 0.00 0.00 -0.049 Br ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.014 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.086 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.019 -2.214 -0.079 0.00 0.00 +0.081 N ATOM 9 O LIG 1 4.941 -2.744 0.588 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 4.037 -2.183 -1.333 0.00 0.00 -0.576 OA ENDBRANCH 2 8 BRANCH 7 11 ATOM 11 C LIG 1 -0.286 0.165 -0.200 0.00 0.00 +0.388 C ATOM 12 O LIG 1 -0.221 0.172 -1.486 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 -1.270 0.687 0.446 0.00 0.00 -0.240 OA ENDBRANCH 7 11 TORSDOF 2 ENDMDL MODEL 4782 REMARK Name = DCSD004540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.096 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.097 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.567 0.224 2.785 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.004 -2.206 -0.093 0.00 0.00 -0.128 N ATOM 9 H LIG 1 4.722 -2.673 0.421 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.985 -2.218 -1.092 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 C LIG 1 3.961 -2.274 2.788 0.00 0.00 +0.389 C ATOM 12 O LIG 1 4.958 -1.546 3.148 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 3.868 -3.522 3.085 0.00 0.00 -0.240 OA ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 4783 REMARK Name = DCSD004541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.087 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.130 N ATOM 11 H LIG 1 -0.327 0.064 3.646 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 N LIG 1 -1.489 0.437 1.984 0.00 0.00 +0.004 NA ATOM 13 H LIG 1 -2.222 -0.211 2.268 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -1.782 1.355 2.314 0.00 0.00 +0.000 HD ENDBRANCH 10 12 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 4784 REMARK Name = DCSD004542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.037 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.148 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.148 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.205 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.043 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.756 -1.100 4.133 0.00 0.00 +0.347 C ATOM 8 O LIG 1 0.861 -1.638 4.795 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 2.830 -0.452 4.675 0.00 0.00 -0.445 OA BRANCH 9 10 ATOM 10 C LIG 1 2.901 -0.406 6.104 0.00 0.00 +0.209 C ATOM 11 C LIG 1 4.149 0.346 6.512 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 5 12 ATOM 12 O LIG 1 -0.300 0.081 2.593 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 -0.923 0.445 1.945 0.00 0.00 +0.000 HD ENDBRANCH 5 12 BRANCH 3 14 ATOM 14 O LIG 1 3.901 -2.239 2.687 0.00 0.00 -0.475 OA BRANCH 14 15 ATOM 15 C LIG 1 5.205 -1.696 2.493 0.00 0.00 +0.205 C ATOM 16 C LIG 1 6.191 -2.468 3.343 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 3 14 TORSDOF 6 ENDMDL MODEL 4785 REMARK Name = DCSD004543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.501 2.774 -2.347 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.205 1.570 -2.332 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.920 0.580 -1.378 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -0.100 0.812 -0.418 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -0.340 -0.212 0.508 0.00 0.00 +0.082 A ATOM 6 C LIG 1 -1.294 -0.303 1.605 0.00 0.00 +0.348 C ATOM 7 O LIG 1 -1.081 -1.531 2.170 0.00 0.00 -0.386 OA ATOM 8 C LIG 1 -0.092 -2.243 1.557 0.00 0.00 +0.348 C ATOM 9 O LIG 1 0.307 -3.353 1.843 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -2.111 0.521 1.961 0.00 0.00 -0.244 OA ATOM 11 C LIG 1 0.375 -1.385 0.492 0.00 0.00 +0.082 A ATOM 12 C LIG 1 1.370 -1.635 -0.430 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.800 2.037 -0.452 0.00 0.00 +0.000 A ATOM 14 C LIG 1 1.639 -0.639 -1.369 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -0.499 3.007 -1.410 0.00 0.00 +0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 4786 REMARK Name = DCSD004544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.022 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.058 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.073 -2.204 -1.391 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.002 -2.779 0.585 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.388 0.132 2.674 0.00 0.00 +0.022 C ATOM 11 C LIG 1 -1.184 -0.896 3.502 0.00 0.00 +0.005 C ATOM 12 C LIG 1 0.039 1.308 3.573 0.00 0.00 +0.005 C ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 4787 REMARK Name = DCSD004545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.016 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.004 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.984 -2.285 2.744 0.00 0.00 +0.387 C ATOM 8 O LIG 1 3.902 -3.538 3.023 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 4.992 -1.562 3.085 0.00 0.00 -0.241 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 C LIG 1 1.730 -1.087 4.168 0.00 0.00 +0.023 C ATOM 11 C LIG 1 1.733 0.333 4.763 0.00 0.00 +0.005 C ATOM 12 C LIG 1 0.515 -1.873 4.694 0.00 0.00 +0.005 C ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 4788 REMARK Name = DCSD004546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.012 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.064 A ATOM 3 CL LIG 1 4.236 -2.332 -0.264 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.091 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.013 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.030 A ATOM 7 I LIG 1 -0.843 0.370 2.957 0.00 0.00 -0.043 I ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 4 9 ATOM 9 C LIG 1 3.954 -2.274 2.799 0.00 0.00 +0.389 C ATOM 10 O LIG 1 4.950 -1.547 3.163 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 3.855 -3.521 3.100 0.00 0.00 -0.240 OA ENDBRANCH 4 9 TORSDOF 1 ENDMDL MODEL 4789 REMARK Name = DCSD004547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.047 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.181 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.263 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.181 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.047 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.086 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 -0.288 0.162 -0.198 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -0.227 0.167 -1.485 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -1.272 0.684 0.449 0.00 0.00 -0.240 OA ENDBRANCH 6 7 BRANCH 2 10 ATOM 10 O LIG 1 3.968 -2.188 -0.061 0.00 0.00 -0.468 OA ATOM 11 C LIG 1 3.935 -2.124 -1.486 0.00 0.00 +0.253 C ENDBRANCH 2 10 BRANCH 3 12 ATOM 12 O LIG 1 3.892 -2.232 2.706 0.00 0.00 -0.280 OA ATOM 13 H LIG 1 4.562 -2.582 2.099 0.00 0.00 +0.000 HD ENDBRANCH 3 12 BRANCH 4 14 ATOM 14 O LIG 1 1.745 -1.094 4.037 0.00 0.00 -0.468 OA ATOM 15 C LIG 1 0.608 -0.486 4.647 0.00 0.00 +0.253 C ENDBRANCH 4 14 TORSDOF 4 ENDMDL MODEL 4790 REMARK Name = DCSD004548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.030 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.151 A ATOM 4 F LIG 1 3.883 -2.227 2.679 0.00 0.00 -0.203 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.091 A ATOM 6 CL LIG 1 1.779 -1.120 4.402 0.00 0.00 -0.080 Cl ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.092 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.008 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -0.394 0.133 2.630 0.00 0.00 +0.389 C ATOM 10 O LIG 1 -0.333 1.379 2.943 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 -1.423 -0.597 2.880 0.00 0.00 -0.240 OA ENDBRANCH 7 9 TORSDOF 1 ENDMDL MODEL 4791 REMARK Name = DCSD004550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.012 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.107 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.149 A ATOM 4 F LIG 1 3.868 -2.221 2.704 0.00 0.00 -0.204 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.067 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.141 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.058 -2.235 -0.106 0.00 0.00 +0.390 C ATOM 9 O LIG 1 5.003 -2.778 0.580 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 4.070 -2.201 -1.393 0.00 0.00 -0.240 OA ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 -0.268 0.019 4.038 0.00 0.00 +0.253 C ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 4792 REMARK Name = DCSD004551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.030 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.140 A ATOM 3 F LIG 1 3.956 -2.182 -0.039 0.00 0.00 -0.204 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.088 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.041 A ATOM 7 BR LIG 1 -0.724 0.314 2.821 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.009 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.796 -1.122 4.151 0.00 0.00 +0.388 C ATOM 10 O LIG 1 1.249 -2.129 4.736 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 2.341 -0.153 4.797 0.00 0.00 -0.240 OA ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 4793 REMARK Name = DCSD004552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.890 -1.401 -0.509 0.00 0.00 +0.002 A ATOM 2 C LIG 1 1.091 -0.055 -0.084 0.00 0.00 +0.019 A ATOM 3 C LIG 1 -0.027 0.832 0.272 0.00 0.00 +0.082 A ATOM 4 N LIG 1 0.267 2.041 0.646 0.00 0.00 -0.244 NA ATOM 5 C LIG 1 1.749 2.075 0.568 0.00 0.00 +0.099 C ATOM 6 C LIG 1 -1.387 0.250 0.165 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -1.506 -1.027 -0.242 0.00 0.00 +0.077 A ATOM 8 C LIG 1 2.158 0.717 0.102 0.00 0.00 +0.022 C ATOM 9 C LIG 1 -0.368 -1.867 -0.584 0.00 0.00 +0.006 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.867 -1.566 -0.335 0.00 0.00 +0.341 C ATOM 11 O LIG 1 -3.788 -1.197 0.376 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 -2.896 -2.503 -1.315 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 -4.167 -3.125 -1.529 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 7 10 TORSDOF 2 ENDMDL MODEL 4794 REMARK Name = DCSD004553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.011 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.097 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.098 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.055 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.050 -2.230 -0.129 0.00 0.00 +0.389 C ATOM 8 O LIG 1 3.976 -3.468 -0.469 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 5.066 -1.492 -0.406 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 3 10 ATOM 10 N LIG 1 3.917 -2.249 2.750 0.00 0.00 -0.128 N ATOM 11 H LIG 1 4.712 -2.617 2.270 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 3.883 -2.208 3.748 0.00 0.00 +0.000 HD ENDBRANCH 3 10 BRANCH 5 13 ATOM 13 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.313 0.666 1.813 0.00 0.00 +0.253 C ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 4795 REMARK Name = DCSD004554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.145 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.044 A ATOM 3 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.083 A ATOM 4 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.037 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.374 0.121 2.666 0.00 0.00 +0.388 C ATOM 8 O LIG 1 -1.317 0.664 1.977 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 -0.389 0.088 3.953 0.00 0.00 -0.241 OA ENDBRANCH 3 7 BRANCH 1 10 ATOM 10 O LIG 1 3.889 -2.231 2.705 0.00 0.00 -0.454 OA BRANCH 10 14 ATOM 11 C LIG 1 2.860 -4.751 5.871 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.871 -3.803 6.034 0.00 0.00 +0.003 A ATOM 13 C LIG 1 4.214 -2.961 4.976 0.00 0.00 +0.037 A ATOM 14 C LIG 1 3.547 -3.067 3.756 0.00 0.00 +0.145 A ATOM 15 C LIG 1 2.536 -4.014 3.593 0.00 0.00 +0.037 A ATOM 16 C LIG 1 2.193 -4.856 4.651 0.00 0.00 +0.003 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 4796 REMARK Name = DCSD004555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.996 -2.052 -6.316 0.00 0.00 +0.006 A ATOM 2 C LIG 1 5.316 -1.942 -5.880 0.00 0.00 +0.080 A ATOM 3 C LIG 1 5.587 -1.541 -4.572 0.00 0.00 +0.006 A ATOM 4 C LIG 1 4.538 -1.250 -3.700 0.00 0.00 -0.004 A ATOM 5 C LIG 1 3.218 -1.359 -4.137 0.00 0.00 -0.022 A ATOM 6 C LIG 1 2.947 -1.761 -5.445 0.00 0.00 -0.004 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.079 -1.040 -3.193 0.00 0.00 +0.022 C ATOM 8 C LIG 1 2.038 -1.991 -1.982 0.00 0.00 +0.004 C ATOM 9 C LIG 1 0.868 -1.670 -1.054 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.885 -0.210 -0.611 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.921 0.740 -1.805 0.00 0.00 +0.000 C ATOM 12 C LIG 1 2.091 0.430 -2.736 0.00 0.00 +0.004 C ENDBRANCH 5 7 BRANCH 2 13 ATOM 13 C LIG 1 6.423 -2.251 -6.800 0.00 0.00 +0.388 C ATOM 14 O LIG 1 6.145 -2.620 -8.002 0.00 0.00 -0.241 OA ATOM 15 O LIG 1 7.633 -2.141 -6.373 0.00 0.00 -0.241 OA ENDBRANCH 2 13 TORSDOF 2 ENDMDL MODEL 4797 REMARK Name = DCSD004556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.086 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.082 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.296 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.104 A ATOM 6 BR LIG 1 -0.731 0.314 2.813 0.00 0.00 -0.043 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 5.002 -2.778 0.586 0.00 0.00 -0.240 OA ENDBRANCH 2 8 BRANCH 4 11 ATOM 11 N LIG 1 1.795 -1.123 4.098 0.00 0.00 +0.081 N ATOM 12 O LIG 1 1.264 -2.103 4.671 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 2.323 -0.181 4.734 0.00 0.00 -0.576 OA ENDBRANCH 4 11 TORSDOF 2 ENDMDL MODEL 4798 REMARK Name = DCSD004557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.082 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.296 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.150 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.296 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.082 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.088 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.020 -2.213 -0.078 0.00 0.00 +0.081 N ATOM 8 O LIG 1 4.941 -2.742 0.589 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 4.040 -2.181 -1.332 0.00 0.00 -0.576 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 1.758 -1.097 4.095 0.00 0.00 +0.081 N ATOM 11 O LIG 1 2.700 -1.637 4.724 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 0.781 -0.572 4.681 0.00 0.00 -0.576 OA ENDBRANCH 4 10 BRANCH 6 13 ATOM 13 C LIG 1 -0.273 0.158 -0.190 0.00 0.00 +0.342 C ATOM 14 O LIG 1 -0.135 0.702 -1.294 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 -1.466 0.066 0.474 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.609 0.642 -0.167 0.00 0.00 +0.209 C ATOM 17 C LIG 1 -3.822 0.442 0.715 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 13 TORSDOF 5 ENDMDL MODEL 4799 REMARK Name = DCSD004558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.011 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.119 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.203 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.060 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.092 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.053 -2.232 -0.120 0.00 0.00 +0.391 C ATOM 8 O LIG 1 3.982 -3.472 -0.457 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 5.072 -1.495 -0.394 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 -0.327 0.095 2.636 0.00 0.00 -0.128 N ATOM 11 H LIG 1 -0.323 0.115 3.636 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.040 0.559 2.110 0.00 0.00 +0.000 HD ENDBRANCH 5 10 BRANCH 3 13 ATOM 13 O LIG 1 3.881 -2.228 2.724 0.00 0.00 -0.286 OA ATOM 14 H LIG 1 4.560 -2.583 2.129 0.00 0.00 +0.000 HD ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 4800 REMARK Name = DCSD004559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.021 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.058 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.073 -2.204 -1.391 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.002 -2.779 0.585 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.388 0.132 2.674 0.00 0.00 +0.044 C BRANCH 10 11 ATOM 11 C LIG 1 -0.198 1.613 3.013 0.00 0.00 +0.100 C ATOM 12 CL LIG 1 -1.623 2.289 3.841 0.00 0.00 -0.113 Cl ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 4801 REMARK Name = DCSD004560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.039 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.168 A ATOM 3 F LIG 1 3.957 -2.182 -0.038 0.00 0.00 -0.202 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.168 A ATOM 5 F LIG 1 3.873 -2.223 2.694 0.00 0.00 -0.202 F ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.044 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.066 A ATOM 8 CL LIG 1 -0.553 0.213 2.828 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.093 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -0.269 0.156 -0.237 0.00 0.00 +0.389 C ATOM 11 O LIG 1 -0.173 1.403 -0.538 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 -1.264 -0.573 -0.602 0.00 0.00 -0.240 OA ENDBRANCH 9 10 TORSDOF 1 ENDMDL MODEL 4802 REMARK Name = DCSD004561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.496 -3.430 2.249 0.00 0.00 +0.094 A ATOM 2 C LIG 1 4.659 -4.520 3.104 0.00 0.00 +0.026 A ATOM 3 C LIG 1 5.237 -5.698 2.631 0.00 0.00 +0.077 A ATOM 4 C LIG 1 5.650 -5.786 1.301 0.00 0.00 +0.006 A ATOM 5 C LIG 1 5.487 -4.696 0.446 0.00 0.00 +0.002 A ATOM 6 C LIG 1 4.910 -3.518 0.920 0.00 0.00 +0.020 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 4.713 -1.496 3.161 0.00 0.00 +0.240 C ATOM 8 O LIG 1 5.507 -0.744 3.597 0.00 0.00 -0.210 OA ATOM 9 N LIG 1 3.917 -2.248 2.725 0.00 0.00 -0.167 NA ENDBRANCH 1 9 BRANCH 3 10 ATOM 10 C LIG 1 5.407 -6.835 3.521 0.00 0.00 +0.341 C ATOM 11 O LIG 1 5.391 -8.018 3.157 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 5.591 -6.435 4.817 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 5.773 -7.468 5.792 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 3 10 TORSDOF 3 ENDMDL MODEL 4803 REMARK Name = DCSD004562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.079 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.329 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.271 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.125 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.943 -2.264 2.719 0.00 0.00 +0.084 N ATOM 8 O LIG 1 3.867 -3.485 2.992 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 4.928 -1.565 3.056 0.00 0.00 -0.576 OA ENDBRANCH 3 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.385 0.127 2.648 0.00 0.00 +0.391 C ATOM 11 O LIG 1 -0.322 1.371 2.970 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 -1.411 -0.606 2.906 0.00 0.00 -0.240 OA ENDBRANCH 5 10 BRANCH 4 13 ATOM 13 O LIG 1 1.754 -1.095 4.040 0.00 0.00 -0.280 OA ATOM 14 H LIG 1 0.947 -0.658 4.351 0.00 0.00 +0.000 HD ENDBRANCH 4 13 TORSDOF 3 ENDMDL MODEL 4804 REMARK Name = DCSD004563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.084 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.078 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.730 -1.087 4.168 0.00 0.00 +0.419 C ATOM 8 F LIG 1 2.782 -0.439 4.744 0.00 0.00 -0.166 F ATOM 9 F LIG 1 1.729 -2.341 4.706 0.00 0.00 -0.166 F ATOM 10 F LIG 1 0.610 -0.484 4.664 0.00 0.00 -0.166 F ENDBRANCH 4 7 BRANCH 3 11 ATOM 11 C LIG 1 3.984 -2.285 2.744 0.00 0.00 +0.388 C ATOM 12 O LIG 1 3.902 -3.538 3.023 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 4.992 -1.562 3.085 0.00 0.00 -0.241 OA ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 4805 REMARK Name = DCSD004565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.047 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.173 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.173 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.047 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.044 A ATOM 6 BR LIG 1 -0.680 0.281 2.920 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.089 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 -0.267 0.155 -0.241 0.00 0.00 +0.388 C ATOM 9 O LIG 1 -0.170 1.401 -0.544 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 -1.260 -0.575 -0.608 0.00 0.00 -0.240 OA ENDBRANCH 7 8 BRANCH 2 11 ATOM 11 O LIG 1 3.969 -2.187 -0.061 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 5.081 -1.339 -0.344 0.00 0.00 +0.253 C ENDBRANCH 2 11 BRANCH 3 13 ATOM 13 O LIG 1 3.885 -2.229 2.716 0.00 0.00 -0.468 OA ATOM 14 C LIG 1 3.750 -3.616 3.021 0.00 0.00 +0.253 C ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 4806 REMARK Name = DCSD004566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.096 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.099 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.271 0.067 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.031 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.004 -2.207 -0.093 0.00 0.00 -0.128 N ATOM 9 H LIG 1 4.722 -2.674 0.422 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.984 -2.220 -1.091 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 C LIG 1 3.960 -2.274 2.788 0.00 0.00 +0.389 C ATOM 12 O LIG 1 4.958 -1.547 3.148 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 3.867 -3.523 3.085 0.00 0.00 -0.240 OA ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 4807 REMARK Name = DCSD004567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.338 0.102 2.643 0.00 0.00 -0.228 N ATOM 2 N LIG 1 -1.492 0.757 2.056 0.00 0.00 -0.161 N ATOM 3 H LIG 1 -1.595 0.845 1.053 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -2.358 1.203 3.037 0.00 0.00 +0.174 A ATOM 5 C LIG 1 -1.794 0.853 4.272 0.00 0.00 +0.045 A ATOM 6 C LIG 1 -0.548 0.174 4.004 0.00 0.00 +0.102 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 8 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 9 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 11 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.083 A ATOM 12 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.019 A BRANCH 8 13 ATOM 13 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 14 O LIG 1 4.074 -2.204 -1.390 0.00 0.00 -0.241 OA ATOM 15 O LIG 1 5.002 -2.779 0.587 0.00 0.00 -0.241 OA ENDBRANCH 8 13 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 C LIG 1 -3.610 1.905 2.706 0.00 0.00 +0.437 C ATOM 17 F LIG 1 -4.468 1.155 1.941 0.00 0.00 -0.164 F ATOM 18 F LIG 1 -3.436 3.069 1.998 0.00 0.00 -0.164 F ATOM 19 F LIG 1 -4.354 2.281 3.798 0.00 0.00 -0.164 F ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4808 REMARK Name = DCSD004569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.081 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.100 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.074 A ATOM 6 CL LIG 1 -0.590 0.238 2.749 0.00 0.00 -0.081 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.058 -2.237 -0.103 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.072 -2.205 -1.390 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 5.002 -2.779 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 8 BRANCH 4 11 ATOM 11 N LIG 1 1.784 -1.117 4.088 0.00 0.00 -0.127 N ATOM 12 H LIG 1 0.992 -0.750 4.574 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.518 -1.593 4.569 0.00 0.00 +0.000 HD ENDBRANCH 4 11 TORSDOF 2 ENDMDL MODEL 4809 REMARK Name = DCSD004570 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.020 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.122 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.026 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.081 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 3 7 ATOM 7 S LIG 1 4.175 -2.396 2.904 0.00 0.00 +0.081 S ATOM 8 CL LIG 1 5.467 -0.834 3.187 0.00 0.00 +0.060 Cl ATOM 9 O LIG 1 3.718 -2.753 4.234 0.00 0.00 -0.153 OA ATOM 10 O LIG 1 4.867 -3.342 2.048 0.00 0.00 -0.153 OA ENDBRANCH 3 7 BRANCH 5 11 ATOM 11 C LIG 1 -0.374 0.121 2.665 0.00 0.00 +0.388 C ATOM 12 O LIG 1 -1.318 0.663 1.976 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 -0.390 0.088 3.953 0.00 0.00 -0.241 OA ENDBRANCH 5 11 TORSDOF 2 ENDMDL MODEL 4810 REMARK Name = DCSD004571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.290 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.082 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.086 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.933 -2.257 2.736 0.00 0.00 +0.081 N ATOM 8 O LIG 1 3.875 -2.265 3.989 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 4.894 -2.767 2.110 0.00 0.00 -0.576 OA ENDBRANCH 3 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.375 0.119 2.665 0.00 0.00 +0.388 C ATOM 11 O LIG 1 -1.319 0.661 1.976 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 -0.391 0.087 3.953 0.00 0.00 -0.240 OA ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 4811 REMARK Name = DCSD004572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.147 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.075 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.405 OA BRANCH 10 11 ATOM 11 C LIG 1 -1.076 -0.757 3.455 0.00 0.00 +0.575 C ATOM 12 F LIG 1 -0.628 -0.723 4.728 0.00 0.00 -0.133 F ATOM 13 F LIG 1 -2.350 -0.302 3.451 0.00 0.00 -0.133 F ATOM 14 F LIG 1 -1.088 -2.030 3.007 0.00 0.00 -0.133 F ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 4812 REMARK Name = DCSD004573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.086 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.047 A ATOM 4 BR LIG 1 4.261 -2.448 3.030 0.00 0.00 -0.049 Br ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.082 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.291 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.042 -2.225 -0.145 0.00 0.00 +0.388 C ATOM 9 O LIG 1 3.965 -3.461 -0.491 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 5.055 -1.485 -0.428 0.00 0.00 -0.240 OA ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 N LIG 1 -0.335 0.100 2.640 0.00 0.00 +0.081 N ATOM 12 O LIG 1 -0.354 0.070 3.894 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 -1.256 0.629 1.972 0.00 0.00 -0.576 OA ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 4813 REMARK Name = DCSD004574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.069 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.080 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.971 -2.279 2.762 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.956 -2.801 2.116 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 3.908 -2.285 4.049 0.00 0.00 -0.241 OA ENDBRANCH 3 7 BRANCH 1 10 ATOM 10 C LIG 1 -0.342 0.103 2.644 0.00 0.00 +0.100 C ATOM 11 N LIG 1 -1.240 0.580 3.203 0.00 0.00 -0.191 NA ENDBRANCH 1 10 TORSDOF 2 ENDMDL MODEL 4814 REMARK Name = DCSD004575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.015 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.048 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.081 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.925 -2.254 2.731 0.00 0.00 -0.304 N ATOM 8 C LIG 1 3.897 -2.268 4.180 0.00 0.00 +0.112 C ATOM 9 C LIG 1 5.050 -2.853 2.040 0.00 0.00 +0.112 C ENDBRANCH 3 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.374 0.121 2.665 0.00 0.00 +0.388 C ATOM 11 O LIG 1 -1.317 0.664 1.976 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 -0.390 0.088 3.952 0.00 0.00 -0.241 OA ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 4815 REMARK Name = DCSD004576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.083 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.307 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.196 A ATOM 4 CL LIG 1 4.168 -2.395 2.899 0.00 0.00 -0.070 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.307 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.083 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.092 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.001 -2.206 -0.121 0.00 0.00 +0.082 N ATOM 9 O LIG 1 3.927 -3.409 -0.461 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 4.991 -1.490 -0.399 0.00 0.00 -0.576 OA ENDBRANCH 2 8 BRANCH 5 11 ATOM 11 N LIG 1 1.715 -1.078 4.097 0.00 0.00 +0.082 N ATOM 12 O LIG 1 2.209 -0.118 4.731 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 1.149 -2.039 4.669 0.00 0.00 -0.576 OA ENDBRANCH 5 11 BRANCH 7 14 ATOM 14 C LIG 1 -0.286 0.166 -0.199 0.00 0.00 +0.388 C ATOM 15 O LIG 1 -0.222 0.174 -1.485 0.00 0.00 -0.240 OA ATOM 16 O LIG 1 -1.270 0.688 0.448 0.00 0.00 -0.240 OA ENDBRANCH 7 14 TORSDOF 3 ENDMDL MODEL 4816 REMARK Name = DCSD004577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.008 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.096 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.093 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.986 -2.287 2.739 0.00 0.00 +0.389 C ATOM 8 O LIG 1 3.905 -3.541 3.016 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 4.995 -1.565 3.079 0.00 0.00 -0.240 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 N LIG 1 1.738 -1.089 4.087 0.00 0.00 -0.129 N ATOM 11 H LIG 1 2.497 -1.524 4.590 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 N LIG 1 0.578 -0.791 4.761 0.00 0.00 +0.004 NA ATOM 13 H LIG 1 0.216 -1.648 5.177 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 0.811 -0.177 5.540 0.00 0.00 +0.000 HD ENDBRANCH 10 12 ENDBRANCH 4 10 TORSDOF 3 ENDMDL MODEL 4817 REMARK Name = DCSD004579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.075 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.089 A ATOM 3 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.011 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.722 -1.083 4.150 0.00 0.00 +0.388 C ATOM 8 O LIG 1 2.234 -0.097 4.796 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 1.144 -2.073 4.733 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 1 10 ATOM 10 C LIG 1 3.955 -2.268 2.716 0.00 0.00 +0.101 C ATOM 11 N LIG 1 4.829 -2.768 3.295 0.00 0.00 -0.191 NA ENDBRANCH 1 10 TORSDOF 2 ENDMDL MODEL 4818 REMARK Name = DCSD004580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.617 -4.182 6.925 0.00 0.00 +0.006 A ATOM 2 C LIG 1 3.713 -3.568 7.792 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.751 -2.692 7.291 0.00 0.00 +0.006 A ATOM 4 C LIG 1 2.691 -2.430 5.923 0.00 0.00 -0.004 A ATOM 5 C LIG 1 3.595 -3.044 5.055 0.00 0.00 -0.022 A ATOM 6 C LIG 1 4.558 -3.920 5.556 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 3.775 -3.841 9.220 0.00 0.00 +0.341 C ATOM 8 O LIG 1 4.594 -4.601 9.753 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 2.814 -3.149 9.906 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 2.773 -3.334 11.325 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 11 ATOM 11 C LIG 1 3.532 -2.762 3.584 0.00 0.00 +0.038 C BRANCH 11 12 ATOM 12 C LIG 1 4.405 -1.571 3.184 0.00 0.00 +0.114 C BRANCH 12 13 ATOM 13 C LIG 1 4.332 -1.288 1.700 0.00 0.00 +0.317 C ATOM 14 O LIG 1 3.681 -1.933 0.890 0.00 0.00 -0.250 OA BRANCH 13 15 ATOM 15 O LIG 1 5.110 -0.201 1.419 0.00 0.00 -0.444 OA ATOM 16 C LIG 1 5.145 0.193 0.044 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 6 ENDMDL MODEL 4819 REMARK Name = DCSD004581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.082 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.296 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.150 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.296 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.082 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.088 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.020 -2.213 -0.078 0.00 0.00 +0.081 N ATOM 8 O LIG 1 4.941 -2.742 0.589 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 4.040 -2.181 -1.332 0.00 0.00 -0.576 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 N LIG 1 1.758 -1.097 4.095 0.00 0.00 +0.081 N ATOM 11 O LIG 1 2.700 -1.637 4.724 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 0.781 -0.572 4.681 0.00 0.00 -0.576 OA ENDBRANCH 4 10 BRANCH 6 13 ATOM 13 C LIG 1 -0.273 0.158 -0.190 0.00 0.00 +0.342 C ATOM 14 O LIG 1 -0.135 0.702 -1.294 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 -1.466 0.066 0.474 0.00 0.00 -0.441 OA ATOM 16 C LIG 1 -2.609 0.642 -0.167 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 6 13 TORSDOF 4 ENDMDL MODEL 4820 REMARK Name = DCSD004582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.089 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.120 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.202 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.044 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.012 -2.211 -0.073 0.00 0.00 -0.128 N ATOM 8 H LIG 1 4.724 -2.675 0.453 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.008 -2.231 -1.073 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 C LIG 1 1.770 -1.110 4.149 0.00 0.00 +0.391 C ATOM 11 O LIG 1 0.768 -0.578 4.758 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 2.745 -1.668 4.775 0.00 0.00 -0.240 OA ENDBRANCH 4 10 BRANCH 5 13 ATOM 13 O LIG 1 -0.299 0.080 2.594 0.00 0.00 -0.286 OA ATOM 14 H LIG 1 -0.924 0.445 1.948 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 4821 REMARK Name = DCSD004583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.066 A ATOM 3 CL LIG 1 4.237 -2.329 -0.265 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.118 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.158 A ATOM 6 F LIG 1 1.762 -1.101 4.017 0.00 0.00 -0.203 F ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.085 A ATOM 8 CL LIG 1 -0.571 0.225 2.779 0.00 0.00 -0.080 Cl ATOM 9 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.015 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 3.958 -2.272 2.795 0.00 0.00 +0.391 C ATOM 11 O LIG 1 3.863 -3.519 3.095 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 4.953 -1.542 3.157 0.00 0.00 -0.240 OA ENDBRANCH 4 10 TORSDOF 1 ENDMDL MODEL 4822 REMARK Name = DCSD004584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.033 1.015 -1.839 0.00 0.00 -0.304 N ATOM 2 C LIG 1 -1.155 1.920 -2.103 0.00 0.00 +0.112 C ATOM 3 C LIG 1 -2.067 2.026 -0.881 0.00 0.00 +0.118 C ATOM 4 N LIG 1 -1.341 2.404 0.332 0.00 0.00 -0.242 N ATOM 5 C LIG 1 0.093 2.133 0.353 0.00 0.00 +0.118 C ATOM 6 C LIG 1 -1.964 2.981 1.441 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -1.383 3.292 2.479 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 0.448 0.889 -0.459 0.00 0.00 +0.112 C ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 1.214 0.146 -5.199 0.00 0.00 +0.002 A ATOM 10 C LIG 1 0.596 0.846 -4.163 0.00 0.00 +0.015 A ATOM 11 C LIG 1 0.585 0.316 -2.873 0.00 0.00 +0.048 A ATOM 12 C LIG 1 1.192 -0.914 -2.619 0.00 0.00 +0.021 A ATOM 13 C LIG 1 1.810 -1.613 -3.655 0.00 0.00 +0.077 A ATOM 14 C LIG 1 1.822 -1.084 -4.945 0.00 0.00 +0.006 A BRANCH 13 15 ATOM 15 C LIG 1 2.443 -2.896 -3.390 0.00 0.00 +0.341 C ATOM 16 O LIG 1 2.538 -3.814 -4.216 0.00 0.00 -0.245 OA BRANCH 15 17 ATOM 17 O LIG 1 2.925 -2.965 -2.111 0.00 0.00 -0.445 OA BRANCH 17 18 ATOM 18 C LIG 1 3.573 -4.183 -1.729 0.00 0.00 +0.209 C ATOM 19 C LIG 1 4.032 -4.066 -0.291 0.00 0.00 +0.051 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 1 11 BRANCH 6 20 ATOM 20 O LIG 1 -3.310 3.158 1.251 0.00 0.00 -0.442 OA BRANCH 20 21 ATOM 21 C LIG 1 -4.029 3.738 2.344 0.00 0.00 +0.138 C ATOM 22 C LIG 1 -3.890 2.822 3.559 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -5.493 3.852 1.923 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -3.443 5.120 2.633 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 6 20 TORSDOF 6 ENDMDL MODEL 4823 REMARK Name = DCSD004585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.934 -0.939 -0.002 0.00 0.00 +0.008 A ATOM 2 C LIG 1 0.892 -0.227 0.575 0.00 0.00 +0.081 A ATOM 3 C LIG 1 0.999 0.196 1.899 0.00 0.00 +0.027 A ATOM 4 C LIG 1 2.132 -0.082 2.659 0.00 0.00 +0.099 A ATOM 5 N LIG 1 2.211 0.337 3.935 0.00 0.00 -0.241 NA ATOM 6 C LIG 1 3.329 0.041 4.623 0.00 0.00 +0.119 A ATOM 7 C LIG 1 4.357 -0.662 4.054 0.00 0.00 +0.119 A ATOM 8 N LIG 1 4.297 -1.090 2.780 0.00 0.00 -0.241 NA ATOM 9 C LIG 1 3.189 -0.804 2.075 0.00 0.00 +0.099 A ATOM 10 C LIG 1 3.072 -1.222 0.751 0.00 0.00 +0.021 A ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -0.316 0.080 -0.205 0.00 0.00 +0.388 C ATOM 12 O LIG 1 -0.386 -0.323 -1.426 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 -1.267 0.743 0.359 0.00 0.00 -0.241 OA ENDBRANCH 2 11 TORSDOF 1 ENDMDL MODEL 4824 REMARK Name = DCSD004586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.010 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.114 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.146 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.982 -2.284 2.748 0.00 0.00 +0.391 C ATOM 8 O LIG 1 3.931 -2.297 4.034 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 4.957 -2.801 2.087 0.00 0.00 -0.240 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 O LIG 1 1.740 -1.089 4.037 0.00 0.00 -0.465 OA BRANCH 10 11 ATOM 11 C LIG 1 0.442 -1.118 4.628 0.00 0.00 +0.293 C BRANCH 11 12 ATOM 12 C LIG 1 0.507 -1.836 5.955 0.00 0.00 +0.305 C ATOM 13 O LIG 1 1.539 -2.313 6.420 0.00 0.00 -0.268 OA ATOM 14 N LIG 1 -0.718 -1.893 6.582 0.00 0.00 -0.085 N ATOM 15 H LIG 1 -0.847 -2.342 7.483 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -1.542 -1.483 6.155 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 4 ENDMDL MODEL 4825 REMARK Name = DCSD004587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.710 0.709 -1.450 0.00 0.00 -0.159 N ATOM 2 H LIG 1 2.503 0.072 -1.538 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.460 1.584 -2.495 0.00 0.00 +0.421 C ATOM 4 O LIG 1 0.548 2.403 -2.531 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 1.178 0.559 2.026 0.00 0.00 +0.128 C ATOM 6 O LIG 1 0.992 -0.768 1.652 0.00 0.00 -0.427 OA ATOM 7 C LIG 1 0.940 -0.765 0.282 0.00 0.00 +0.342 C ATOM 8 O LIG 1 0.852 -1.782 -0.393 0.00 0.00 -0.248 OA ATOM 9 C LIG 1 0.925 0.641 -0.253 0.00 0.00 +0.205 C ATOM 10 C LIG 1 1.495 1.448 0.882 0.00 0.00 +0.098 C ATOM 11 C LIG 1 1.037 0.953 3.296 0.00 0.00 +0.036 C ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 O LIG 1 2.381 1.405 -3.489 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 2.237 2.252 -4.634 0.00 0.00 +0.138 C ATOM 14 C LIG 1 0.870 1.987 -5.266 0.00 0.00 +0.044 C ATOM 15 C LIG 1 3.357 1.899 -5.611 0.00 0.00 +0.044 C ATOM 16 C LIG 1 2.355 3.706 -4.182 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 4826 REMARK Name = DCSD004588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.101 4.129 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.630 -1.041 4.876 0.00 0.00 +0.044 C ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 4 C LIG 1 3.023 -0.708 0.625 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.980 -0.729 2.019 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.662 -1.407 1.938 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.705 -1.385 0.544 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 2 9 ATOM 9 C LIG 1 0.712 -1.054 6.363 0.00 0.00 +0.213 C ATOM 10 O LIG 1 1.778 -1.119 6.965 0.00 0.00 -0.285 OA BRANCH 9 11 ATOM 11 C LIG 1 -0.557 -0.951 7.123 0.00 0.00 +0.120 A ATOM 12 N LIG 1 -1.680 -0.855 6.378 0.00 0.00 -0.241 NA ATOM 13 C LIG 1 -2.845 -0.761 7.057 0.00 0.00 +0.099 A ATOM 14 C LIG 1 -2.939 -0.759 8.440 0.00 0.00 +0.021 A ATOM 15 C LIG 1 -1.761 -0.859 9.172 0.00 0.00 +0.003 A ATOM 16 C LIG 1 -0.543 -0.957 8.509 0.00 0.00 +0.022 A ENDBRANCH 9 11 ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 4827 REMARK Name = DCSD004589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.217 -0.251 -0.736 0.00 0.00 -0.194 N ATOM 2 H LIG 1 1.683 -1.147 -0.839 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.118 -0.161 -1.081 0.00 0.00 +0.260 C ATOM 4 O LIG 1 -0.821 0.841 -1.015 0.00 0.00 -0.272 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.708 -1.445 -1.579 0.00 0.00 +0.157 C ATOM 6 N LIG 1 -2.103 -1.180 -1.899 0.00 0.00 -0.239 N ATOM 7 C LIG 1 -2.325 -1.163 -3.341 0.00 0.00 +0.097 C ATOM 8 C LIG 1 -0.931 -1.152 -3.948 0.00 0.00 +0.024 C ATOM 9 C LIG 1 -3.104 -1.115 -0.942 0.00 0.00 +0.405 C ATOM 10 O LIG 1 -2.904 -1.130 0.271 0.00 0.00 -0.226 OA ATOM 11 C LIG 1 -0.087 -1.879 -2.902 0.00 0.00 +0.031 C BRANCH 9 12 ATOM 12 O LIG 1 -4.348 -1.029 -1.507 0.00 0.00 -0.442 OA BRANCH 12 13 ATOM 13 C LIG 1 -5.449 -0.955 -0.593 0.00 0.00 +0.138 C ATOM 14 C LIG 1 -5.456 -2.221 0.262 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -6.728 -0.858 -1.421 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -5.275 0.289 0.277 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 5 BRANCH 1 17 ATOM 17 CA LIG 1 1.981 0.869 -0.234 0.00 0.00 +0.204 C BRANCH 17 18 ATOM 18 C LIG 1 2.427 0.593 1.214 0.00 0.00 +0.385 C ATOM 19 OXT LIG 1 1.922 1.374 2.073 0.00 0.00 -0.244 OA ATOM 20 O LIG 1 3.229 -0.367 1.383 0.00 0.00 -0.244 OA ENDBRANCH 17 18 BRANCH 17 21 ATOM 21 C LIG 1 3.146 1.203 -1.173 0.00 0.00 +0.079 C BRANCH 21 27 ATOM 22 C LIG 1 1.475 2.219 -6.814 0.00 0.00 +0.000 C ATOM 23 C LIG 1 2.349 1.335 -6.049 0.00 0.00 +0.002 C ATOM 24 C LIG 1 2.397 1.496 -4.720 0.00 0.00 +0.019 C ATOM 25 C LIG 1 1.606 2.514 -4.051 0.00 0.00 +0.081 C ATOM 26 N LIG 1 1.777 2.520 -2.796 0.00 0.00 -0.250 NA ATOM 27 C LIG 1 2.704 1.488 -2.572 0.00 0.00 +0.061 C ATOM 28 C LIG 1 0.800 3.330 -4.746 0.00 0.00 +0.019 C ATOM 29 C LIG 1 3.115 0.836 -3.680 0.00 0.00 +0.016 C ATOM 30 C LIG 1 0.739 3.166 -6.196 0.00 0.00 +0.002 C ENDBRANCH 21 27 ENDBRANCH 17 21 ENDBRANCH 1 17 TORSDOF 7 ENDMDL MODEL 4828 REMARK Name = DCSD004590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.196 -0.059 5.938 0.00 0.00 +0.109 A ATOM 2 C LIG 1 1.117 0.513 6.611 0.00 0.00 +0.063 A ATOM 3 C LIG 1 1.073 0.491 8.005 0.00 0.00 +0.201 A ATOM 4 C LIG 1 2.109 -0.104 8.726 0.00 0.00 +0.084 A ATOM 5 C LIG 1 3.188 -0.676 8.053 0.00 0.00 +0.201 A ATOM 6 C LIG 1 3.232 -0.653 6.658 0.00 0.00 +0.063 A ENDROOT BRANCH 1 8 ATOM 7 N LIG 1 3.283 -0.601 4.128 0.00 0.00 -0.148 NA ATOM 8 N LIG 1 2.239 -0.038 4.533 0.00 0.00 -0.148 NA BRANCH 7 12 ATOM 9 C LIG 1 3.413 -0.537 -0.058 0.00 0.00 +0.000 A ATOM 10 C LIG 1 4.449 -1.132 0.663 0.00 0.00 +0.002 A ATOM 11 C LIG 1 4.405 -1.153 2.057 0.00 0.00 +0.021 A ATOM 12 C LIG 1 3.326 -0.580 2.730 0.00 0.00 +0.103 A ATOM 13 C LIG 1 2.291 0.015 2.009 0.00 0.00 +0.021 A ATOM 14 C LIG 1 2.334 0.036 0.615 0.00 0.00 +0.002 A ENDBRANCH 7 12 ENDBRANCH 1 8 BRANCH 3 15 ATOM 15 O LIG 1 0.020 1.049 8.662 0.00 0.00 -0.286 OA ATOM 16 H LIG 1 -0.614 1.420 8.027 0.00 0.00 +0.000 HD ENDBRANCH 3 15 BRANCH 5 17 ATOM 17 O LIG 1 4.198 -1.256 8.756 0.00 0.00 -0.286 OA ATOM 18 H LIG 1 4.871 -1.607 8.151 0.00 0.00 +0.000 HD ENDBRANCH 5 17 TORSDOF 4 ENDMDL MODEL 4829 REMARK Name = DCSD004591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.002 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.023 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.142 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.215 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.044 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.003 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 4.305 -2.001 -1.192 0.00 0.00 -0.143 NA ATOM 12 N LIG 1 4.955 -1.532 -0.231 0.00 0.00 -0.121 NA BRANCH 12 13 ATOM 13 C LIG 1 5.839 -0.543 -0.697 0.00 0.00 +0.215 A ATOM 14 S LIG 1 6.838 0.242 0.456 0.00 0.00 -0.045 S ATOM 15 C LIG 1 7.519 1.180 -0.808 0.00 0.00 +0.059 A ATOM 16 C LIG 1 6.938 0.829 -2.009 0.00 0.00 +0.108 A ATOM 17 N LIG 1 5.974 -0.159 -1.947 0.00 0.00 -0.217 NA ENDBRANCH 12 13 ENDBRANCH 5 11 BRANCH 6 18 ATOM 18 O LIG 1 5.133 -4.636 -1.069 0.00 0.00 -0.285 OA ATOM 19 H LIG 1 5.279 -5.589 -0.971 0.00 0.00 +0.000 HD ENDBRANCH 6 18 TORSDOF 3 ENDMDL MODEL 4830 REMARK Name = DCSD004592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.074 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.159 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.138 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.088 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.095 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 3.997 -2.204 -0.081 0.00 0.00 -0.124 NA ATOM 8 N LIG 1 4.180 -1.602 -1.159 0.00 0.00 -0.022 NA ATOM 9 H LIG 1 4.965 -2.001 -1.686 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 1 10 ATOM 10 N LIG 1 -0.327 0.097 2.635 0.00 0.00 -0.212 N ATOM 11 H LIG 1 -1.197 0.064 2.112 0.00 0.00 -0.020 HD BRANCH 10 15 ATOM 12 C LIG 1 -0.679 1.941 6.390 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.527 2.005 5.692 0.00 0.00 +0.001 A ATOM 14 C LIG 1 0.644 1.392 4.445 0.00 0.00 +0.017 A ATOM 15 C LIG 1 -0.445 0.716 3.895 0.00 0.00 +0.070 A ATOM 16 C LIG 1 -1.651 0.652 4.593 0.00 0.00 +0.283 A ATOM 17 C LIG 1 -1.768 1.265 5.841 0.00 0.00 +0.001 A ENDBRANCH 10 15 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 O LIG 1 3.881 -2.230 2.721 0.00 0.00 -0.470 OA ATOM 19 C LIG 1 4.973 -1.394 3.099 0.00 0.00 +0.253 C ENDBRANCH 3 18 TORSDOF 4 ENDMDL MODEL 4831 REMARK Name = DCSD004593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.196 -0.059 5.938 0.00 0.00 +0.103 A ATOM 2 C LIG 1 3.231 -0.655 6.658 0.00 0.00 +0.022 A ATOM 3 C LIG 1 3.188 -0.679 8.052 0.00 0.00 +0.020 A ATOM 4 C LIG 1 2.109 -0.105 8.726 0.00 0.00 +0.089 A ATOM 5 C LIG 1 1.074 0.491 8.005 0.00 0.00 +0.020 A ATOM 6 C LIG 1 1.118 0.514 6.611 0.00 0.00 +0.022 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.064 -0.129 10.135 0.00 0.00 -0.128 N ATOM 8 H LIG 1 2.834 -0.517 10.641 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.309 0.327 10.607 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 1 11 ATOM 10 N LIG 1 1.221 0.538 4.082 0.00 0.00 -0.148 NA ATOM 11 N LIG 1 2.239 -0.038 4.533 0.00 0.00 -0.148 NA BRANCH 10 15 ATOM 12 C LIG 1 1.347 0.603 -0.104 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.269 1.176 0.571 0.00 0.00 +0.002 A ATOM 14 C LIG 1 0.227 1.155 1.965 0.00 0.00 +0.021 A ATOM 15 C LIG 1 1.264 0.560 2.684 0.00 0.00 +0.103 A ATOM 16 C LIG 1 2.342 -0.013 2.010 0.00 0.00 +0.021 A ATOM 17 C LIG 1 2.384 0.009 0.616 0.00 0.00 +0.002 A ENDBRANCH 10 15 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 4832 REMARK Name = DCSD004595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.003 -2.205 -0.067 0.00 0.00 -0.148 NA ATOM 2 N LIG 1 5.043 -1.538 0.143 0.00 0.00 -0.145 NA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 3.108 -0.479 1.372 0.00 0.00 +0.027 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.103 A ATOM 5 C LIG 1 1.655 -2.210 0.518 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.576 -1.638 1.191 0.00 0.00 +0.077 A ATOM 7 C LIG 1 0.763 -0.485 1.955 0.00 0.00 +0.290 A ATOM 8 C LIG 1 2.029 0.094 2.045 0.00 0.00 +0.077 A BRANCH 7 9 ATOM 9 N LIG 1 -0.335 0.097 2.641 0.00 0.00 +0.081 N ATOM 10 O LIG 1 -1.466 -0.440 2.546 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 -0.146 1.133 3.323 0.00 0.00 -0.576 OA ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 2 12 ATOM 12 C LIG 1 6.129 -2.116 -0.535 0.00 0.00 +0.142 A ATOM 13 C LIG 1 7.425 -2.002 -0.030 0.00 0.00 +0.218 A ATOM 14 C LIG 1 8.493 -2.580 -0.714 0.00 0.00 +0.086 A ATOM 15 C LIG 1 8.267 -3.273 -1.903 0.00 0.00 +0.199 A ATOM 16 C LIG 1 6.972 -3.387 -2.409 0.00 0.00 +0.044 A ATOM 17 C LIG 1 5.903 -2.809 -1.725 0.00 0.00 +0.028 A BRANCH 13 18 ATOM 18 O LIG 1 7.662 -1.328 1.131 0.00 0.00 -0.285 OA ATOM 19 H LIG 1 8.610 -1.344 1.338 0.00 0.00 +0.000 HD ENDBRANCH 13 18 BRANCH 15 20 ATOM 20 O LIG 1 9.311 -3.839 -2.570 0.00 0.00 -0.286 OA ATOM 21 H LIG 1 8.996 -4.283 -3.373 0.00 0.00 +0.000 HD ENDBRANCH 15 20 ENDBRANCH 2 12 TORSDOF 5 ENDMDL MODEL 4833 REMARK Name = DCSD004596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.290 -1.687 -0.352 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.518 -2.284 -0.064 0.00 0.00 +0.003 A ATOM 3 C LIG 1 3.416 -1.654 0.806 0.00 0.00 +0.042 A ATOM 4 C LIG 1 4.713 -2.294 1.104 0.00 0.00 +0.196 C ATOM 5 O LIG 1 5.008 -3.369 0.597 0.00 0.00 -0.287 OA ATOM 6 C LIG 1 5.652 -1.618 2.024 0.00 0.00 +0.043 A ATOM 7 C LIG 1 5.317 -0.392 2.602 0.00 0.00 +0.059 A ATOM 8 C LIG 1 4.019 0.248 2.304 0.00 0.00 +0.197 C ATOM 9 O LIG 1 3.691 1.322 2.791 0.00 0.00 -0.286 OA ATOM 10 C LIG 1 6.215 0.238 3.472 0.00 0.00 +0.092 A ATOM 11 C LIG 1 7.442 -0.359 3.759 0.00 0.00 +0.018 A ATOM 12 C LIG 1 7.777 -1.583 3.182 0.00 0.00 +0.002 A ATOM 13 C LIG 1 6.885 -2.214 2.315 0.00 0.00 +0.003 A ATOM 14 C LIG 1 3.081 -0.428 1.384 0.00 0.00 +0.042 A ATOM 15 C LIG 1 1.848 0.168 1.093 0.00 0.00 +0.003 A ATOM 16 C LIG 1 0.956 -0.463 0.226 0.00 0.00 +0.000 A ENDROOT BRANCH 10 17 ATOM 17 N LIG 1 5.947 1.479 4.095 0.00 0.00 -0.128 N ATOM 18 H LIG 1 5.059 1.912 3.950 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 6.611 1.850 4.742 0.00 0.00 +0.000 HD ENDBRANCH 10 17 TORSDOF 1 ENDMDL MODEL 4834 REMARK Name = DCSD004597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.290 -1.687 -0.352 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.518 -2.284 -0.064 0.00 0.00 +0.003 A ATOM 3 C LIG 1 3.416 -1.654 0.806 0.00 0.00 +0.042 A ATOM 4 C LIG 1 4.713 -2.294 1.104 0.00 0.00 +0.196 C ATOM 5 O LIG 1 5.007 -3.369 0.597 0.00 0.00 -0.287 OA ATOM 6 C LIG 1 5.652 -1.618 2.024 0.00 0.00 +0.042 A ATOM 7 C LIG 1 5.317 -0.392 2.602 0.00 0.00 +0.043 A ATOM 8 C LIG 1 4.019 0.248 2.304 0.00 0.00 +0.196 C ATOM 9 O LIG 1 3.725 1.323 2.810 0.00 0.00 -0.287 OA ATOM 10 C LIG 1 6.215 0.238 3.472 0.00 0.00 +0.021 A ATOM 11 C LIG 1 7.442 -0.359 3.759 0.00 0.00 +0.089 A ATOM 12 C LIG 1 7.777 -1.583 3.182 0.00 0.00 +0.018 A ATOM 13 C LIG 1 6.885 -2.214 2.315 0.00 0.00 +0.005 A ATOM 14 C LIG 1 3.081 -0.428 1.384 0.00 0.00 +0.042 A ATOM 15 C LIG 1 1.848 0.168 1.093 0.00 0.00 +0.003 A ATOM 16 C LIG 1 0.956 -0.463 0.226 0.00 0.00 +0.000 A ENDROOT BRANCH 11 17 ATOM 17 N LIG 1 8.347 0.276 4.636 0.00 0.00 -0.128 N ATOM 18 H LIG 1 8.076 1.130 5.081 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 9.203 -0.184 4.872 0.00 0.00 +0.000 HD ENDBRANCH 11 17 TORSDOF 1 ENDMDL MODEL 4835 REMARK Name = DCSD004598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.196 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.040 -2.225 -0.090 0.00 0.00 +0.000 A ATOM 8 C LIG 1 4.717 -3.307 0.472 0.00 0.00 +0.003 A ATOM 9 C LIG 1 5.796 -3.881 -0.201 0.00 0.00 +0.042 A ATOM 10 C LIG 1 6.197 -3.372 -1.437 0.00 0.00 +0.196 A ATOM 11 C LIG 1 5.519 -2.290 -1.999 0.00 0.00 +0.042 A ATOM 12 C LIG 1 4.441 -1.717 -1.325 0.00 0.00 +0.003 A BRANCH 10 13 ATOM 13 O LIG 1 7.249 -3.932 -2.094 0.00 0.00 -0.287 OA ATOM 14 H LIG 1 7.613 -4.670 -1.579 0.00 0.00 +0.000 HD ENDBRANCH 10 13 ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.287 OA ATOM 16 H LIG 1 -0.174 -0.018 3.571 0.00 0.00 +0.000 HD ENDBRANCH 5 15 TORSDOF 3 ENDMDL MODEL 4836 REMARK Name = DCSD004599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.322 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.185 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.214 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.221 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 1.486 -1.781 -1.437 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.826 -1.944 2.445 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.451 OA BRANCH 13 18 ATOM 14 C LIG 1 -2.760 2.294 4.172 0.00 0.00 +0.045 A ATOM 15 C LIG 1 -2.183 2.226 5.440 0.00 0.00 +0.196 A ATOM 16 C LIG 1 -0.901 1.698 5.595 0.00 0.00 +0.045 A ATOM 17 C LIG 1 -0.197 1.238 4.483 0.00 0.00 +0.040 A ATOM 18 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.142 A ATOM 19 C LIG 1 -2.056 1.833 3.059 0.00 0.00 +0.040 A BRANCH 15 20 ATOM 20 O LIG 1 -2.869 2.677 6.525 0.00 0.00 -0.287 OA ATOM 21 H LIG 1 -3.739 3.013 6.257 0.00 0.00 +0.000 HD ENDBRANCH 15 20 ENDBRANCH 13 18 ENDBRANCH 1 13 BRANCH 3 22 ATOM 22 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.214 C BRANCH 22 23 ATOM 23 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 24 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 8 ENDMDL MODEL 4837 REMARK Name = DCSD004600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.253 3.300 -0.093 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.254 3.867 -1.515 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 1.089 5.143 -1.661 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 1.059 5.805 -3.042 0.00 0.00 +0.001 C BRANCH 4 5 ATOM 5 C LIG 1 1.851 7.112 -3.172 0.00 0.00 +0.008 C BRANCH 5 6 ATOM 6 C LIG 1 1.869 7.729 -4.576 0.00 0.00 +0.066 C BRANCH 6 9 ATOM 7 C LIG 1 -1.359 8.237 -6.107 0.00 0.00 +0.121 A ATOM 8 N LIG 1 -0.215 7.488 -5.983 0.00 0.00 -0.228 NA ATOM 9 C LIG 1 0.506 8.125 -5.088 0.00 0.00 +0.139 A ATOM 10 N LIG 1 -0.126 9.249 -4.632 0.00 0.00 -0.228 N ATOM 11 H LIG 1 0.230 9.900 -3.945 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 -1.326 9.334 -5.279 0.00 0.00 +0.121 A ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 13 ATOM 13 C LIG 1 -0.613 2.042 -0.000 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 -0.589 1.454 1.412 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C LIG 1 -1.480 0.214 1.513 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 -1.429 -0.391 2.918 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 -2.280 -1.656 3.069 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 -2.248 -2.320 4.450 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 C LIG 1 -3.071 -3.608 4.523 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 -3.045 -4.266 5.906 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 -3.888 -5.541 5.987 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C LIG 1 -3.770 -6.196 7.364 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -4.576 -7.483 7.439 0.00 0.00 +0.000 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 16 ENDMDL MODEL 4838 REMARK Name = DCSD004601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.196 -0.059 5.938 0.00 0.00 +0.103 A ATOM 2 C LIG 1 3.231 -0.655 6.658 0.00 0.00 +0.022 A ATOM 3 C LIG 1 3.188 -0.679 8.052 0.00 0.00 +0.020 A ATOM 4 C LIG 1 2.109 -0.105 8.726 0.00 0.00 +0.089 A ATOM 5 C LIG 1 1.074 0.491 8.005 0.00 0.00 +0.020 A ATOM 6 C LIG 1 1.118 0.514 6.611 0.00 0.00 +0.022 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.064 -0.129 10.135 0.00 0.00 -0.128 N ATOM 8 H LIG 1 2.834 -0.517 10.641 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.309 0.327 10.607 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 1 11 ATOM 10 N LIG 1 1.221 0.538 4.082 0.00 0.00 -0.148 NA ATOM 11 N LIG 1 2.239 -0.038 4.533 0.00 0.00 -0.148 NA BRANCH 10 15 ATOM 12 C LIG 1 1.347 0.603 -0.104 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.269 1.176 0.571 0.00 0.00 +0.002 A ATOM 14 C LIG 1 0.227 1.155 1.965 0.00 0.00 +0.021 A ATOM 15 C LIG 1 1.264 0.560 2.684 0.00 0.00 +0.103 A ATOM 16 C LIG 1 2.342 -0.013 2.010 0.00 0.00 +0.021 A ATOM 17 C LIG 1 2.384 0.009 0.616 0.00 0.00 +0.002 A ENDBRANCH 10 15 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 4839 REMARK Name = DCSD004602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.002 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.023 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.142 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.215 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.044 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.003 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 4.305 -2.001 -1.192 0.00 0.00 -0.143 NA ATOM 12 N LIG 1 4.955 -1.532 -0.231 0.00 0.00 -0.128 NA BRANCH 12 13 ATOM 13 C LIG 1 5.839 -0.543 -0.697 0.00 0.00 +0.184 A ATOM 14 N LIG 1 5.814 -0.306 -2.028 0.00 0.00 -0.224 NA ATOM 15 C LIG 1 6.660 0.643 -2.485 0.00 0.00 +0.101 A ATOM 16 C LIG 1 7.527 1.363 -1.678 0.00 0.00 +0.021 A ATOM 17 C LIG 1 7.524 1.091 -0.315 0.00 0.00 +0.005 A ATOM 18 C LIG 1 6.667 0.121 0.194 0.00 0.00 +0.041 A ENDBRANCH 12 13 ENDBRANCH 5 11 BRANCH 6 19 ATOM 19 O LIG 1 5.133 -4.636 -1.069 0.00 0.00 -0.285 OA ATOM 20 H LIG 1 5.279 -5.589 -0.971 0.00 0.00 +0.000 HD ENDBRANCH 6 19 TORSDOF 3 ENDMDL MODEL 4840 REMARK Name = DCSD004603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.731 -0.770 6.419 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.661 -0.032 7.152 0.00 0.00 +0.001 A ATOM 3 C LIG 1 3.612 -0.036 8.546 0.00 0.00 +0.018 A ATOM 4 C LIG 1 2.634 -0.778 9.207 0.00 0.00 +0.089 A ATOM 5 C LIG 1 1.703 -1.515 8.475 0.00 0.00 +0.018 A ATOM 6 C LIG 1 1.752 -1.511 7.081 0.00 0.00 +0.001 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.585 -0.781 10.617 0.00 0.00 -0.128 N ATOM 8 H LIG 1 3.228 -0.212 11.129 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.850 -1.279 11.078 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 1 11 ATOM 10 C LIG 1 1.756 -1.101 4.129 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.782 -0.766 4.947 0.00 0.00 +0.000 C BRANCH 10 15 ATOM 12 C LIG 1 1.883 -1.036 -0.113 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.655 -1.011 0.549 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.614 -1.032 1.943 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 16 C LIG 1 3.027 -1.104 2.014 0.00 0.00 +0.000 A ATOM 17 C LIG 1 3.069 -1.083 0.620 0.00 0.00 +0.000 A ENDBRANCH 10 15 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 4841 REMARK Name = DCSD004604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.916 -2.249 2.724 0.00 0.00 -0.148 NA ATOM 2 N LIG 1 4.670 -1.368 3.200 0.00 0.00 -0.148 NA ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 1.773 0.334 1.182 0.00 0.00 +0.002 A ATOM 4 C LIG 1 2.808 -0.262 1.903 0.00 0.00 +0.021 A ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.103 A ATOM 6 C LIG 1 1.914 -2.445 1.380 0.00 0.00 +0.028 A ATOM 7 C LIG 1 0.880 -1.849 0.659 0.00 0.00 +0.081 A ATOM 8 C LIG 1 0.809 -0.459 0.560 0.00 0.00 +0.007 A BRANCH 7 9 ATOM 9 C LIG 1 -0.138 -2.686 0.003 0.00 0.00 +0.388 C ATOM 10 O LIG 1 -1.083 -2.110 -0.656 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 -0.050 -3.966 0.109 0.00 0.00 -0.241 OA ENDBRANCH 7 9 ENDBRANCH 1 5 BRANCH 2 12 ATOM 12 C LIG 1 5.713 -1.969 3.925 0.00 0.00 +0.103 A ATOM 13 C LIG 1 6.679 -1.176 4.545 0.00 0.00 +0.028 A ATOM 14 C LIG 1 7.715 -1.773 5.264 0.00 0.00 +0.081 A ATOM 15 C LIG 1 7.785 -3.163 5.363 0.00 0.00 +0.007 A ATOM 16 C LIG 1 6.819 -3.955 4.743 0.00 0.00 +0.002 A ATOM 17 C LIG 1 5.783 -3.359 4.024 0.00 0.00 +0.021 A BRANCH 14 18 ATOM 18 C LIG 1 8.733 -0.937 5.920 0.00 0.00 +0.388 C ATOM 19 O LIG 1 9.679 -1.513 6.578 0.00 0.00 -0.241 OA ATOM 20 O LIG 1 8.646 0.344 5.813 0.00 0.00 -0.241 OA ENDBRANCH 14 18 ENDBRANCH 2 12 TORSDOF 4 ENDMDL MODEL 4842 REMARK Name = DCSD004605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.417 -1.125 -6.521 0.00 0.00 +0.151 C ATOM 2 O LIG 1 1.276 -1.458 -7.337 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 -0.589 -2.115 -5.980 0.00 0.00 +0.065 C ATOM 4 C LIG 1 -0.742 -1.955 -4.473 0.00 0.00 +0.008 C ATOM 5 C LIG 1 -1.044 -0.502 -4.081 0.00 0.00 +0.001 C ATOM 6 C LIG 1 0.062 0.428 -4.600 0.00 0.00 +0.008 C ATOM 7 C LIG 1 0.232 0.318 -6.110 0.00 0.00 +0.065 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -1.188 -0.372 -2.566 0.00 0.00 +0.001 C ATOM 9 C LIG 1 -2.274 -1.323 -2.042 0.00 0.00 +0.008 C ATOM 10 C LIG 1 -2.444 -1.213 -0.533 0.00 0.00 +0.065 C ATOM 11 C LIG 1 -2.657 0.226 -0.124 0.00 0.00 +0.151 C ATOM 12 O LIG 1 -3.521 0.544 0.692 0.00 0.00 -0.296 OA ATOM 13 C LIG 1 -1.672 1.235 -0.668 0.00 0.00 +0.065 C ATOM 14 C LIG 1 -1.518 1.075 -2.175 0.00 0.00 +0.008 C ENDBRANCH 5 8 TORSDOF 1 ENDMDL MODEL 4843 REMARK Name = DCSD004606 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.508 3.133 -2.063 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -2.983 2.113 -2.848 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -3.429 1.950 -4.155 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -4.394 2.826 -4.625 0.00 0.00 +0.100 A ATOM 5 N LIG 1 -4.928 3.828 -3.892 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -4.470 3.956 -2.626 0.00 0.00 +0.100 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.003 1.250 -2.323 0.00 0.00 -0.307 N ATOM 8 C LIG 1 -1.377 0.141 -3.054 0.00 0.00 +0.091 C ATOM 9 C LIG 1 -0.643 -0.660 -1.984 0.00 0.00 +0.023 C ATOM 10 C LIG 1 -0.238 0.406 -0.987 0.00 0.00 +0.023 C ATOM 11 C LIG 1 -1.455 1.324 -0.963 0.00 0.00 +0.091 C ENDBRANCH 2 7 TORSDOF 1 ENDMDL MODEL 4844 REMARK Name = DCSD004607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.212 N ATOM 2 H LIG 1 -0.940 -0.292 1.924 0.00 0.00 -0.020 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 1.395 -3.067 3.508 0.00 0.00 -0.091 A ATOM 4 C LIG 1 2.626 -2.585 3.954 0.00 0.00 +0.105 A ATOM 5 C LIG 1 2.876 -1.212 3.961 0.00 0.00 -0.091 A ATOM 6 C LIG 1 1.896 -0.322 3.523 0.00 0.00 +0.285 A ATOM 7 C LIG 1 0.665 -0.804 3.078 0.00 0.00 +0.071 A ATOM 8 C LIG 1 0.414 -2.176 3.071 0.00 0.00 -0.002 A BRANCH 4 9 ATOM 9 N LIG 1 3.608 -3.477 4.394 0.00 0.00 -0.127 NA ATOM 10 N LIG 1 3.188 -4.650 4.310 0.00 0.00 -0.022 NA ATOM 11 H LIG 1 3.889 -5.329 4.627 0.00 0.00 +0.000 HD ENDBRANCH 4 9 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 -0.635 1.424 2.987 0.00 0.00 +0.071 A ATOM 13 C LIG 1 -0.371 1.883 4.278 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.676 3.199 4.626 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -1.245 4.056 3.683 0.00 0.00 +0.139 A ATOM 16 C LIG 1 -1.509 3.597 2.393 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.204 2.281 2.045 0.00 0.00 +0.020 A BRANCH 15 18 ATOM 18 O LIG 1 -1.542 5.340 4.023 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 -1.246 5.743 5.359 0.00 0.00 +0.253 C ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 4845 REMARK Name = DCSD004608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.455 -2.053 1.379 0.00 0.00 +0.007 A ATOM 2 C LIG 1 1.270 -1.127 0.719 0.00 0.00 +0.076 A ATOM 3 C LIG 1 2.733 -1.270 0.762 0.00 0.00 +0.348 C ATOM 4 O LIG 1 3.481 -0.346 0.107 0.00 0.00 -0.386 OA ATOM 5 C LIG 1 2.970 0.703 -0.588 0.00 0.00 +0.348 C ATOM 6 O LIG 1 3.699 1.506 -1.161 0.00 0.00 -0.244 OA ATOM 7 C LIG 1 1.508 0.851 -0.634 0.00 0.00 +0.076 A ATOM 8 C LIG 1 0.933 1.916 -1.336 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.455 2.054 -1.378 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.270 1.127 -0.719 0.00 0.00 +0.076 A ATOM 11 C LIG 1 -2.733 1.270 -0.762 0.00 0.00 +0.348 C ATOM 12 O LIG 1 -3.481 0.345 -0.107 0.00 0.00 -0.386 OA ATOM 13 C LIG 1 -2.970 -0.704 0.588 0.00 0.00 +0.348 C ATOM 14 O LIG 1 -3.699 -1.506 1.161 0.00 0.00 -0.244 OA ATOM 15 C LIG 1 -1.508 -0.851 0.634 0.00 0.00 +0.076 A ATOM 16 O LIG 1 -3.253 2.198 -1.372 0.00 0.00 -0.244 OA ATOM 17 C LIG 1 -0.704 0.070 -0.022 0.00 0.00 +0.013 A ATOM 18 O LIG 1 3.253 -2.197 1.373 0.00 0.00 -0.244 OA ATOM 19 C LIG 1 0.704 -0.070 0.021 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -0.933 -1.915 1.336 0.00 0.00 +0.007 A ENDROOT TORSDOF 0 ENDMDL MODEL 4846 REMARK Name = DCSD004609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.103 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.021 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.254 C ATOM 8 CL LIG 1 5.380 -2.993 0.787 0.00 0.00 -0.038 Cl ATOM 9 O LIG 1 4.065 -2.199 -1.343 0.00 0.00 -0.274 OA ENDBRANCH 4 7 BRANCH 1 11 ATOM 10 N LIG 1 -0.165 -0.034 3.868 0.00 0.00 -0.148 NA ATOM 11 N LIG 1 -0.318 0.090 2.630 0.00 0.00 -0.148 NA BRANCH 10 15 ATOM 12 C LIG 1 -3.408 1.689 5.896 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -2.372 1.095 6.615 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -1.293 0.522 5.941 0.00 0.00 +0.021 A ATOM 15 C LIG 1 -1.251 0.544 4.547 0.00 0.00 +0.103 A ATOM 16 C LIG 1 -2.288 1.139 3.827 0.00 0.00 +0.021 A ATOM 17 C LIG 1 -3.366 1.711 4.502 0.00 0.00 +0.002 A ENDBRANCH 10 15 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 4847 REMARK Name = DCSD004611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.026 A ATOM 2 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.090 A ATOM 3 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.221 NA ATOM 4 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.201 A ATOM 5 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.048 S ATOM 6 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.056 A ATOM 7 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.083 A ATOM 8 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.291 A ATOM 9 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.077 A ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 -0.200 -3.946 -5.917 0.00 0.00 -0.100 N ATOM 11 H LIG 1 -1.032 -4.530 -6.053 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.472 -3.924 -6.691 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 8 13 ATOM 13 N LIG 1 -0.067 0.144 0.294 0.00 0.00 +0.081 N ATOM 14 O LIG 1 -1.117 -0.174 0.901 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 0.741 0.986 0.755 0.00 0.00 -0.576 OA ENDBRANCH 8 13 TORSDOF 2 ENDMDL MODEL 4848 REMARK Name = DCSD004612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.196 C ATOM 2 O LIG 1 4.367 -3.405 0.128 0.00 0.00 -0.287 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 3.117 -0.506 1.409 0.00 0.00 +0.004 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.039 A ATOM 5 C LIG 1 1.646 -2.183 0.481 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.568 -1.609 1.154 0.00 0.00 +0.015 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.048 A ATOM 8 C LIG 1 2.039 0.068 2.083 0.00 0.00 +0.015 A BRANCH 7 9 ATOM 9 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.304 N ATOM 10 C LIG 1 -1.658 -0.462 2.499 0.00 0.00 +0.112 C ATOM 11 C LIG 1 -0.133 1.265 3.471 0.00 0.00 +0.112 C ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 1 12 ATOM 12 C LIG 1 4.855 -1.474 -1.098 0.00 0.00 +0.039 A ATOM 13 C LIG 1 6.204 -1.783 -1.280 0.00 0.00 +0.004 A ATOM 14 C LIG 1 6.960 -1.079 -2.217 0.00 0.00 +0.015 A ATOM 15 C LIG 1 6.367 -0.066 -2.972 0.00 0.00 +0.048 A ATOM 16 C LIG 1 5.019 0.242 -2.790 0.00 0.00 +0.015 A ATOM 17 C LIG 1 4.263 -0.462 -1.853 0.00 0.00 +0.004 A BRANCH 15 18 ATOM 18 N LIG 1 7.132 0.646 -3.920 0.00 0.00 -0.304 N ATOM 19 C LIG 1 8.537 0.343 -4.107 0.00 0.00 +0.112 C ATOM 20 C LIG 1 6.526 1.699 -4.710 0.00 0.00 +0.112 C ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 4849 REMARK Name = DCSD004613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.101 4.129 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.630 -1.041 4.876 0.00 0.00 +0.042 C ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 4 C LIG 1 3.023 -0.708 0.625 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.980 -0.729 2.019 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.662 -1.407 1.938 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.705 -1.385 0.544 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 2 9 ATOM 9 C LIG 1 0.712 -1.054 6.363 0.00 0.00 +0.196 C ATOM 10 O LIG 1 1.778 -1.119 6.965 0.00 0.00 -0.287 OA BRANCH 9 11 ATOM 11 C LIG 1 -0.557 -0.951 7.123 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -0.569 -0.349 8.382 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -1.763 -0.252 9.097 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -2.944 -0.758 8.554 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.931 -1.361 7.296 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -1.738 -1.457 6.581 0.00 0.00 +0.003 A ENDBRANCH 9 11 ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 4850 REMARK Name = DCSD004614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.322 0.875 1.060 0.00 0.00 +0.000 C ATOM 2 C LIG 1 3.449 1.335 1.653 0.00 0.00 +0.000 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.366 -0.256 3.030 0.00 0.00 +0.021 A ATOM 4 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.003 A ATOM 5 C LIG 1 0.514 -0.787 0.844 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -0.356 -1.673 1.458 0.00 0.00 +0.099 A ATOM 7 N LIG 1 -0.407 -1.882 2.793 0.00 0.00 -0.242 NA ATOM 8 C LIG 1 0.457 -1.166 3.546 0.00 0.00 +0.099 A ENDBRANCH 1 4 BRANCH 2 9 ATOM 9 C LIG 1 4.406 2.277 1.044 0.00 0.00 +0.003 A ATOM 10 C LIG 1 5.704 2.368 1.534 0.00 0.00 +0.021 A ATOM 11 C LIG 1 6.564 3.268 0.926 0.00 0.00 +0.099 A ATOM 12 N LIG 1 6.220 4.062 -0.112 0.00 0.00 -0.242 NA ATOM 13 C LIG 1 4.950 3.946 -0.561 0.00 0.00 +0.099 A ATOM 14 C LIG 1 4.014 3.077 -0.023 0.00 0.00 +0.021 A ENDBRANCH 2 9 TORSDOF 2 ENDMDL MODEL 4851 REMARK Name = DCSD004615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.071 7.771 11.313 0.00 0.00 +0.085 A ATOM 2 N LIG 1 7.460 9.065 11.025 0.00 0.00 -0.222 NA ATOM 3 C LIG 1 8.756 9.079 10.805 0.00 0.00 +0.200 A ATOM 4 S LIG 1 9.569 7.573 10.928 0.00 0.00 -0.053 S ATOM 5 C LIG 1 8.074 6.825 11.309 0.00 0.00 +0.028 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 3.034 6.847 12.151 0.00 0.00 +0.000 A ATOM 7 C LIG 1 3.381 7.404 10.920 0.00 0.00 +0.000 A ATOM 8 C LIG 1 4.714 7.709 10.643 0.00 0.00 +0.002 A ATOM 9 C LIG 1 5.699 7.457 11.598 0.00 0.00 +0.018 A ATOM 10 C LIG 1 5.352 6.901 12.829 0.00 0.00 +0.002 A ATOM 11 C LIG 1 4.019 6.596 13.105 0.00 0.00 +0.000 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 N LIG 1 9.469 10.194 10.492 0.00 0.00 -0.100 N ATOM 13 H LIG 1 10.472 10.152 10.283 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 9.014 11.105 10.362 0.00 0.00 +0.000 HD ENDBRANCH 3 12 BRANCH 5 15 ATOM 15 C LIG 1 8.025 5.341 11.575 0.00 0.00 +0.035 C BRANCH 15 16 ATOM 16 C LIG 1 8.120 4.479 10.310 0.00 0.00 +0.005 C BRANCH 16 17 ATOM 17 C LIG 1 6.978 4.662 9.303 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 7.162 3.850 8.020 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 C LIG 1 5.980 4.047 7.067 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 6.144 3.209 5.797 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 4.946 3.382 4.862 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C LIG 1 5.054 2.559 3.575 0.00 0.00 +0.000 C BRANCH 22 23 ATOM 23 C LIG 1 3.871 2.678 2.608 0.00 0.00 +0.000 C BRANCH 23 24 ATOM 24 C LIG 1 4.004 1.896 1.298 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 C LIG 1 2.850 2.064 0.304 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 C LIG 1 3.014 1.224 -0.965 0.00 0.00 +0.000 C BRANCH 26 27 ATOM 27 C LIG 1 1.840 1.434 -1.922 0.00 0.00 +0.000 C ATOM 28 C LIG 1 1.977 0.574 -3.168 0.00 0.00 +0.000 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 15 ENDMDL MODEL 4852 REMARK Name = DCSD004616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.189 -5.437 -5.325 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -3.123 -4.177 -4.739 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -2.185 -3.913 -3.726 0.00 0.00 +0.018 A ATOM 4 C LIG 1 -1.302 -4.917 -3.292 0.00 0.00 +0.081 A ATOM 5 N LIG 1 -0.392 -4.695 -2.325 0.00 0.00 -0.245 NA ATOM 6 C LIG 1 -0.308 -3.484 -1.741 0.00 0.00 +0.081 A ATOM 7 C LIG 1 -1.150 -2.422 -2.111 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -1.036 -1.170 -1.482 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -0.086 -0.968 -0.484 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.750 -2.013 -0.114 0.00 0.00 +0.002 A ATOM 11 C LIG 1 0.633 -3.256 -0.741 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -1.389 -6.169 -3.895 0.00 0.00 +0.019 A ATOM 13 C LIG 1 -2.093 -2.657 -3.116 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -2.320 -6.435 -4.902 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 4853 REMARK Name = DCSD004617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.028 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.142 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.218 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.086 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.199 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.044 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 3.997 -2.202 -0.081 0.00 0.00 -0.143 NA ATOM 8 N LIG 1 4.182 -1.597 -1.163 0.00 0.00 -0.121 NA BRANCH 8 9 ATOM 9 C LIG 1 5.262 -2.171 -1.854 0.00 0.00 +0.215 A ATOM 10 S LIG 1 5.692 -1.492 -3.370 0.00 0.00 -0.045 S ATOM 11 C LIG 1 6.951 -2.648 -3.505 0.00 0.00 +0.059 A ATOM 12 C LIG 1 6.951 -3.463 -2.392 0.00 0.00 +0.108 A ATOM 13 N LIG 1 5.984 -3.191 -1.444 0.00 0.00 -0.217 NA ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 3 14 ATOM 14 O LIG 1 3.882 -2.228 2.721 0.00 0.00 -0.285 OA ATOM 15 H LIG 1 3.698 -2.157 3.671 0.00 0.00 +0.000 HD ENDBRANCH 3 14 BRANCH 5 16 ATOM 16 O LIG 1 -0.288 0.076 2.613 0.00 0.00 -0.286 OA ATOM 17 H LIG 1 -0.922 0.447 1.979 0.00 0.00 +0.000 HD ENDBRANCH 5 16 TORSDOF 4 ENDMDL MODEL 4854 REMARK Name = DCSD004618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.969 -2.277 2.724 0.00 0.00 +0.007 A ATOM 8 C LIG 1 5.090 -1.546 3.117 0.00 0.00 +0.080 A ATOM 9 C LIG 1 6.125 -2.174 3.810 0.00 0.00 +0.007 A ATOM 10 C LIG 1 6.039 -3.534 4.110 0.00 0.00 +0.000 A ATOM 11 C LIG 1 4.918 -4.265 3.717 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.883 -3.637 3.023 0.00 0.00 +0.000 A BRANCH 8 13 ATOM 13 C LIG 1 5.215 -0.106 2.817 0.00 0.00 +0.388 C ATOM 14 O LIG 1 4.762 0.742 3.671 0.00 0.00 -0.241 OA ATOM 15 O LIG 1 5.772 0.247 1.714 0.00 0.00 -0.241 OA ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 4 16 ATOM 16 C LIG 1 1.721 -1.083 4.149 0.00 0.00 +0.388 C ATOM 17 O LIG 1 2.233 -0.096 4.796 0.00 0.00 -0.241 OA ATOM 18 O LIG 1 1.143 -2.072 4.733 0.00 0.00 -0.241 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4855 REMARK Name = DCSD004620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.347 0.898 1.044 0.00 0.00 +0.031 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.342 -1.383 1.201 0.00 0.00 +0.016 A ATOM 3 C LIG 1 1.388 -0.068 1.652 0.00 0.00 -0.019 A ATOM 4 C LIG 1 0.537 0.341 2.673 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.335 -0.596 3.204 0.00 0.00 +0.099 A ATOM 6 N LIG 1 -0.409 -1.881 2.792 0.00 0.00 -0.242 NA ATOM 7 C LIG 1 0.434 -2.242 1.799 0.00 0.00 +0.099 A ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 3.721 0.944 1.742 0.00 0.00 +0.031 C BRANCH 8 9 ATOM 9 C LIG 1 4.668 1.943 1.125 0.00 0.00 -0.019 A ATOM 10 C LIG 1 4.698 3.254 1.588 0.00 0.00 +0.016 A ATOM 11 C LIG 1 5.585 4.133 0.988 0.00 0.00 +0.099 A ATOM 12 N LIG 1 6.422 3.796 -0.019 0.00 0.00 -0.242 NA ATOM 13 C LIG 1 6.364 2.513 -0.442 0.00 0.00 +0.099 A ATOM 14 C LIG 1 5.514 1.558 0.091 0.00 0.00 +0.016 A ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 3 ENDMDL MODEL 4856 REMARK Name = DCSD004621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.064 2.802 0.783 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.062 2.437 -0.034 0.00 0.00 +0.002 A ATOM 3 C LIG 1 0.558 1.102 0.060 0.00 0.00 +0.017 A ATOM 4 C LIG 1 1.134 0.144 1.043 0.00 0.00 +0.060 A ATOM 5 N LIG 1 0.556 -1.008 0.986 0.00 0.00 -0.327 N ATOM 6 C LIG 1 -0.409 -0.847 -0.027 0.00 0.00 +0.061 C ATOM 7 C LIG 1 -1.340 -1.851 -0.495 0.00 0.00 +0.035 C ATOM 8 C LIG 1 -2.214 -1.544 -1.483 0.00 0.00 +0.090 C ATOM 9 C LIG 1 -2.187 -0.186 -2.052 0.00 0.00 +0.018 C ATOM 10 C LIG 1 -1.318 0.745 -1.613 0.00 0.00 +0.003 C ATOM 11 C LIG 1 2.230 0.612 1.907 0.00 0.00 +0.017 A ATOM 12 C LIG 1 -0.397 0.394 -0.560 0.00 0.00 +0.017 C ATOM 13 C LIG 1 2.643 1.882 1.751 0.00 0.00 +0.002 A ENDROOT BRANCH 8 14 ATOM 14 N LIG 1 -3.127 -2.428 -1.985 0.00 0.00 -0.128 N ATOM 15 H LIG 1 -3.155 -3.349 -1.608 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -3.735 -2.121 -2.712 0.00 0.00 +0.000 HD ENDBRANCH 8 14 BRANCH 5 17 ATOM 17 C LIG 1 0.746 -2.255 1.718 0.00 0.00 +0.106 C ATOM 18 C LIG 1 1.744 -3.121 0.981 0.00 0.00 +0.026 C ENDBRANCH 5 17 TORSDOF 2 ENDMDL MODEL 4857 REMARK Name = DCSD004623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.759 -1.095 4.073 0.00 0.00 -0.155 NA ATOM 2 N LIG 1 2.845 -1.577 4.672 0.00 0.00 -0.059 N ATOM 3 H LIG 1 3.662 -1.913 4.160 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.871 -1.635 6.235 0.00 0.00 +0.380 C ATOM 5 O LIG 1 3.910 -2.095 6.687 0.00 0.00 -0.245 OA ATOM 6 N LIG 1 1.771 -1.186 6.923 0.00 0.00 -0.070 N ATOM 7 H LIG 1 0.944 -0.785 6.494 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.885 -1.032 -0.112 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.340 0.068 0.616 0.00 0.00 +0.002 A ATOM 10 C LIG 1 2.298 0.046 2.010 0.00 0.00 +0.021 A ATOM 11 C LIG 1 1.802 -1.074 2.676 0.00 0.00 +0.101 A ATOM 12 C LIG 1 1.347 -2.174 1.948 0.00 0.00 +0.021 A ATOM 13 C LIG 1 1.389 -2.152 0.553 0.00 0.00 +0.002 A ENDBRANCH 1 11 BRANCH 6 14 ATOM 14 N LIG 1 1.795 -1.240 8.285 0.00 0.00 -0.124 N ATOM 15 H LIG 1 2.376 -0.573 8.777 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 0.832 -1.997 8.961 0.00 0.00 +0.089 A ATOM 17 C LIG 1 0.044 -2.910 8.260 0.00 0.00 +0.018 A ATOM 18 C LIG 1 -0.916 -3.665 8.933 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -1.089 -3.508 10.309 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -0.301 -2.595 11.010 0.00 0.00 +0.001 A ATOM 21 C LIG 1 0.659 -1.840 10.337 0.00 0.00 +0.018 A ENDBRANCH 14 16 ENDBRANCH 6 14 TORSDOF 3 ENDMDL MODEL 4858 REMARK Name = DCSD004624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.343 -0.616 1.156 0.00 0.00 +0.180 C ATOM 2 N LIG 1 1.062 -1.186 -0.087 0.00 0.00 -0.224 NA ATOM 3 C LIG 1 0.115 -0.471 -0.500 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -0.236 0.558 0.439 0.00 0.00 +0.101 C ATOM 5 C LIG 1 -1.222 1.431 0.193 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -1.941 1.308 -1.071 0.00 0.00 +0.002 C ATOM 7 C LIG 1 -1.614 0.343 -1.956 0.00 0.00 +0.002 C ATOM 8 C LIG 1 -0.535 -0.598 -1.666 0.00 0.00 +0.021 C ATOM 9 N LIG 1 0.606 0.408 1.502 0.00 0.00 -0.224 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 3.733 -1.199 3.941 0.00 0.00 +0.003 A ATOM 11 C LIG 1 2.704 -0.625 3.204 0.00 0.00 +0.022 A ATOM 12 C LIG 1 2.406 -1.175 1.968 0.00 0.00 +0.117 A ATOM 13 N LIG 1 3.055 -2.235 1.435 0.00 0.00 -0.241 NA ATOM 14 C LIG 1 4.049 -2.767 2.181 0.00 0.00 +0.099 A ATOM 15 C LIG 1 4.424 -2.291 3.427 0.00 0.00 +0.021 A ENDBRANCH 1 12 TORSDOF 1 ENDMDL MODEL 4859 REMARK Name = DCSD004625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.365 -0.390 -0.958 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.891 -0.286 -1.005 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -2.355 1.165 -0.864 0.00 0.00 +0.003 C BRANCH 3 4 ATOM 4 C LIG 1 -3.880 1.271 -0.952 0.00 0.00 +0.035 C BRANCH 4 5 ATOM 5 C LIG 1 -4.369 2.704 -0.781 0.00 0.00 +0.182 C BRANCH 5 6 ATOM 6 O LIG 1 -5.785 2.750 -0.889 0.00 0.00 -0.220 OA ATOM 7 H LIG 1 -6.045 3.678 -0.774 0.00 0.00 +0.000 HD ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 0.099 -1.837 -1.132 0.00 0.00 +0.000 C BRANCH 8 9 ATOM 9 C LIG 1 1.624 -1.943 -1.052 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 2.151 -3.358 -1.308 0.00 0.00 +0.003 C BRANCH 10 11 ATOM 11 C LIG 1 3.676 -3.512 -1.292 0.00 0.00 +0.035 C BRANCH 11 12 ATOM 12 C LIG 1 4.169 -4.945 -1.458 0.00 0.00 +0.182 C BRANCH 12 13 ATOM 13 O LIG 1 5.588 -5.000 -1.450 0.00 0.00 -0.220 OA ATOM 14 H LIG 1 5.834 -5.933 -1.559 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 TORSDOF 11 ENDMDL MODEL 4860 REMARK Name = DCSD004626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.384 3.424 -0.133 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.292 2.378 0.705 0.00 0.00 +0.002 A ATOM 3 C LIG 1 0.125 1.071 0.149 0.00 0.00 +0.017 A ATOM 4 C LIG 1 0.055 0.881 -1.325 0.00 0.00 +0.060 A ATOM 5 N LIG 1 -0.096 -0.360 -1.643 0.00 0.00 -0.327 N ATOM 6 C LIG 1 -0.129 -1.021 -0.399 0.00 0.00 +0.060 C ATOM 7 C LIG 1 -0.282 -2.443 -0.186 0.00 0.00 +0.017 C ATOM 8 C LIG 1 -0.292 -2.907 1.080 0.00 0.00 +0.005 C ATOM 9 C LIG 1 -0.151 -1.987 2.205 0.00 0.00 +0.042 C ATOM 10 C LIG 1 -0.009 -0.661 2.004 0.00 0.00 +0.005 C ATOM 11 C LIG 1 0.162 2.071 -2.185 0.00 0.00 +0.017 A ATOM 12 C LIG 1 0.001 -0.169 0.643 0.00 0.00 +0.017 C ATOM 13 C LIG 1 0.318 3.261 -1.578 0.00 0.00 +0.002 A ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 -0.217 -1.056 -2.919 0.00 0.00 +0.106 C ATOM 15 C LIG 1 -1.679 -1.155 -3.297 0.00 0.00 +0.026 C ENDBRANCH 5 14 BRANCH 9 16 ATOM 16 C LIG 1 -0.161 -2.481 3.583 0.00 0.00 +0.234 C ATOM 17 O LIG 1 -0.286 -3.668 3.858 0.00 0.00 -0.283 OA ENDBRANCH 9 16 TORSDOF 2 ENDMDL MODEL 4861 REMARK Name = DCSD004627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.955 -0.501 1.683 0.00 0.00 +0.155 A ATOM 2 N LIG 1 5.511 0.387 2.528 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 4.700 1.393 2.895 0.00 0.00 +0.200 A ATOM 4 N LIG 1 3.423 1.591 2.510 0.00 0.00 -0.224 NA ATOM 5 C LIG 1 2.900 0.685 1.665 0.00 0.00 +0.089 A ATOM 6 C LIG 1 1.588 0.808 1.213 0.00 0.00 +0.064 A ATOM 7 C LIG 1 1.026 -0.123 0.335 0.00 0.00 +0.231 A ATOM 8 C LIG 1 1.778 -1.205 -0.109 0.00 0.00 +0.178 A ATOM 9 C LIG 1 3.091 -1.352 0.326 0.00 0.00 +0.045 A ATOM 10 C LIG 1 3.649 -0.412 1.209 0.00 0.00 +0.054 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 5.773 -1.581 1.266 0.00 0.00 -0.194 N ATOM 12 H LIG 1 5.249 -2.425 1.063 0.00 0.00 +0.000 HD BRANCH 11 14 ATOM 13 C LIG 1 7.782 -2.938 1.277 0.00 0.00 +0.019 A ATOM 14 C LIG 1 7.160 -1.704 1.084 0.00 0.00 +0.072 A ATOM 15 C LIG 1 7.915 -0.593 0.711 0.00 0.00 +0.019 A ATOM 16 C LIG 1 9.293 -0.715 0.530 0.00 0.00 +0.031 A ATOM 17 C LIG 1 9.915 -1.949 0.723 0.00 0.00 +0.140 A ATOM 18 F LIG 1 11.238 -2.066 0.549 0.00 0.00 -0.204 F ATOM 19 C LIG 1 9.159 -3.060 1.096 0.00 0.00 +0.031 A ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 7 20 ATOM 20 O LIG 1 -0.262 0.042 -0.078 0.00 0.00 -0.283 OA ATOM 21 H LIG 1 -0.642 0.840 0.321 0.00 0.00 +0.000 HD ENDBRANCH 7 20 BRANCH 8 22 ATOM 22 O LIG 1 1.244 -2.119 -0.964 0.00 0.00 -0.468 OA ATOM 23 C LIG 1 0.584 -3.243 -0.383 0.00 0.00 +0.253 C ENDBRANCH 8 22 TORSDOF 4 ENDMDL MODEL 4862 REMARK Name = DCSD004628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.955 -0.501 1.683 0.00 0.00 +0.155 A ATOM 2 N LIG 1 5.511 0.387 2.528 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 4.700 1.393 2.895 0.00 0.00 +0.200 A ATOM 4 N LIG 1 3.423 1.591 2.510 0.00 0.00 -0.224 NA ATOM 5 C LIG 1 2.900 0.685 1.665 0.00 0.00 +0.089 A ATOM 6 C LIG 1 1.588 0.808 1.213 0.00 0.00 +0.064 A ATOM 7 C LIG 1 1.026 -0.123 0.335 0.00 0.00 +0.231 A ATOM 8 C LIG 1 1.778 -1.205 -0.109 0.00 0.00 +0.178 A ATOM 9 C LIG 1 3.091 -1.352 0.326 0.00 0.00 +0.045 A ATOM 10 C LIG 1 3.649 -0.412 1.209 0.00 0.00 +0.054 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 5.773 -1.581 1.266 0.00 0.00 -0.194 N ATOM 12 H LIG 1 5.546 -1.921 0.339 0.00 0.00 +0.000 HD BRANCH 11 14 ATOM 13 C LIG 1 7.845 -2.830 1.120 0.00 0.00 +0.019 A ATOM 14 C LIG 1 6.828 -2.265 1.890 0.00 0.00 +0.074 A ATOM 15 C LIG 1 6.861 -2.380 3.280 0.00 0.00 +0.049 A ATOM 16 C LIG 1 7.910 -3.059 3.899 0.00 0.00 +0.169 A ATOM 17 F LIG 1 7.942 -3.169 5.234 0.00 0.00 -0.202 F ATOM 18 C LIG 1 8.927 -3.624 3.129 0.00 0.00 +0.168 A ATOM 19 F LIG 1 9.933 -4.277 3.723 0.00 0.00 -0.202 F ATOM 20 C LIG 1 8.894 -3.509 1.739 0.00 0.00 +0.033 A ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 7 21 ATOM 21 O LIG 1 -0.262 0.042 -0.078 0.00 0.00 -0.283 OA ATOM 22 H LIG 1 -0.642 0.840 0.321 0.00 0.00 +0.000 HD ENDBRANCH 7 21 BRANCH 8 23 ATOM 23 O LIG 1 1.244 -2.119 -0.964 0.00 0.00 -0.468 OA ATOM 24 C LIG 1 0.584 -3.243 -0.383 0.00 0.00 +0.253 C ENDBRANCH 8 23 TORSDOF 4 ENDMDL MODEL 4863 REMARK Name = DCSD004629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.955 -0.501 1.683 0.00 0.00 +0.155 A ATOM 2 N LIG 1 5.511 0.387 2.528 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 4.700 1.393 2.895 0.00 0.00 +0.200 A ATOM 4 N LIG 1 3.423 1.591 2.510 0.00 0.00 -0.224 NA ATOM 5 C LIG 1 2.900 0.685 1.665 0.00 0.00 +0.089 A ATOM 6 C LIG 1 1.588 0.808 1.213 0.00 0.00 +0.064 A ATOM 7 C LIG 1 1.026 -0.123 0.335 0.00 0.00 +0.231 A ATOM 8 C LIG 1 1.778 -1.205 -0.109 0.00 0.00 +0.178 A ATOM 9 C LIG 1 3.091 -1.352 0.326 0.00 0.00 +0.045 A ATOM 10 C LIG 1 3.649 -0.412 1.209 0.00 0.00 +0.054 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 5.773 -1.581 1.266 0.00 0.00 -0.194 N ATOM 12 H LIG 1 5.546 -1.921 0.339 0.00 0.00 +0.000 HD BRANCH 11 18 ATOM 13 C LIG 1 8.894 -3.509 1.740 0.00 0.00 +0.004 A ATOM 14 C LIG 1 8.926 -3.624 3.130 0.00 0.00 +0.030 A ATOM 15 C LIG 1 7.909 -3.059 3.900 0.00 0.00 +0.141 A ATOM 16 F LIG 1 7.939 -3.171 5.234 0.00 0.00 -0.204 F ATOM 17 C LIG 1 6.860 -2.380 3.280 0.00 0.00 +0.046 A ATOM 18 C LIG 1 6.828 -2.265 1.890 0.00 0.00 +0.074 A ATOM 19 C LIG 1 7.845 -2.830 1.120 0.00 0.00 +0.017 A ENDBRANCH 11 18 ENDBRANCH 1 11 BRANCH 7 20 ATOM 20 O LIG 1 -0.262 0.042 -0.078 0.00 0.00 -0.283 OA ATOM 21 H LIG 1 -0.642 0.840 0.321 0.00 0.00 +0.000 HD ENDBRANCH 7 20 BRANCH 8 22 ATOM 22 O LIG 1 1.244 -2.119 -0.964 0.00 0.00 -0.468 OA ATOM 23 C LIG 1 0.584 -3.243 -0.383 0.00 0.00 +0.253 C ENDBRANCH 8 22 TORSDOF 4 ENDMDL MODEL 4864 REMARK Name = DCSD004630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.244 2.958 -4.782 0.00 0.00 +0.009 A ATOM 2 C LIG 1 1.208 2.233 -5.489 0.00 0.00 +0.076 A ATOM 3 C LIG 1 1.131 2.125 -6.964 0.00 0.00 +0.282 A ATOM 4 O LIG 1 0.232 2.663 -7.599 0.00 0.00 -0.265 OA ATOM 5 N LIG 1 2.148 1.378 -7.533 0.00 0.00 -0.185 N ATOM 6 H LIG 1 2.160 1.262 -8.542 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 3.145 0.787 -6.792 0.00 0.00 +0.202 A ATOM 8 N LIG 1 3.250 0.855 -5.507 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 2.265 1.593 -4.822 0.00 0.00 +0.091 A ATOM 10 C LIG 1 2.339 1.693 -3.429 0.00 0.00 +0.056 A ATOM 11 C LIG 1 1.378 2.415 -2.718 0.00 0.00 +0.140 A ATOM 12 C LIG 1 0.334 3.046 -3.393 0.00 0.00 +0.037 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 1.463 2.505 -1.351 0.00 0.00 -0.475 OA BRANCH 13 14 ATOM 14 C LIG 1 0.247 2.637 -0.638 0.00 0.00 +0.205 C BRANCH 14 15 ATOM 15 C LIG 1 0.417 1.997 0.736 0.00 0.00 +0.046 C ATOM 16 C LIG 1 -0.846 2.171 1.586 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -0.719 1.446 2.927 0.00 0.00 +0.072 C ATOM 18 N LIG 1 -0.421 0.021 2.733 0.00 0.00 -0.268 NA ATOM 19 C LIG 1 0.831 -0.163 1.986 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.757 0.508 0.612 0.00 0.00 +0.021 C BRANCH 18 21 ATOM 21 C LIG 1 -0.354 -0.669 4.021 0.00 0.00 +0.145 C BRANCH 21 22 ATOM 22 C LIG 1 -0.607 -2.151 3.845 0.00 0.00 +0.334 C ATOM 23 F LIG 1 -0.564 -2.757 5.060 0.00 0.00 -0.197 F ATOM 24 F LIG 1 -1.858 -2.352 3.360 0.00 0.00 -0.197 F ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 11 13 TORSDOF 5 ENDMDL MODEL 4865 REMARK Name = DCSD005484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.845 -0.507 -1.906 0.00 0.00 -0.179 N ATOM 2 H LIG 1 1.243 -1.327 -2.360 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.001 -0.727 -0.825 0.00 0.00 +0.247 C ATOM 4 O LIG 1 -0.584 0.106 -0.140 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 2.087 0.777 -3.558 0.00 0.00 +0.020 A ATOM 6 C LIG 1 1.225 0.737 -2.463 0.00 0.00 +0.074 A ATOM 7 C LIG 1 0.736 1.924 -1.916 0.00 0.00 +0.020 A ATOM 8 C LIG 1 1.110 3.151 -2.465 0.00 0.00 +0.038 A ATOM 9 C LIG 1 1.973 3.191 -3.560 0.00 0.00 +0.139 A ATOM 10 C LIG 1 2.461 2.004 -4.107 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 2.338 4.387 -4.096 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 3.222 4.355 -5.215 0.00 0.00 +0.253 C ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 -0.149 -2.201 -0.544 0.00 0.00 +0.099 C ATOM 14 C LIG 1 -0.993 -2.405 0.725 0.00 0.00 +0.011 C ATOM 15 C LIG 1 0.031 -2.497 1.847 0.00 0.00 +0.001 C ATOM 16 C LIG 1 1.152 -3.305 1.218 0.00 0.00 +0.001 C ATOM 17 C LIG 1 1.236 -2.795 -0.220 0.00 0.00 +0.011 C BRANCH 13 18 ATOM 18 C LIG 1 -0.793 -2.859 -1.762 0.00 0.00 +0.160 C ATOM 19 C LIG 1 -2.145 -2.245 -2.082 0.00 0.00 +0.036 C BRANCH 18 20 ATOM 20 O LIG 1 0.072 -2.709 -2.881 0.00 0.00 -0.223 OA ATOM 21 H LIG 1 -0.368 -3.136 -3.633 0.00 0.00 +0.000 HD ENDBRANCH 18 20 ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 4866 REMARK Name = DCSD005485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.845 -0.507 -1.906 0.00 0.00 -0.176 N ATOM 2 H LIG 1 1.243 -1.327 -2.360 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.001 -0.727 -0.825 0.00 0.00 +0.247 C ATOM 4 O LIG 1 -0.584 0.106 -0.140 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 1.093 3.150 -2.443 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.728 1.915 -1.905 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.225 0.737 -2.463 0.00 0.00 +0.107 A ATOM 8 C LIG 1 2.086 0.793 -3.559 0.00 0.00 +0.154 A ATOM 9 C LIG 1 2.450 2.027 -4.097 0.00 0.00 +0.038 A ATOM 10 C LIG 1 1.954 3.205 -3.539 0.00 0.00 +0.003 A BRANCH 8 11 ATOM 11 O LIG 1 2.582 -0.346 -4.119 0.00 0.00 -0.470 OA ATOM 12 C LIG 1 3.815 -0.839 -3.599 0.00 0.00 +0.253 C ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 C LIG 1 -0.149 -2.201 -0.544 0.00 0.00 +0.099 C ATOM 14 C LIG 1 -0.993 -2.405 0.725 0.00 0.00 +0.011 C ATOM 15 C LIG 1 0.031 -2.497 1.847 0.00 0.00 +0.001 C ATOM 16 C LIG 1 1.152 -3.305 1.218 0.00 0.00 +0.001 C ATOM 17 C LIG 1 1.236 -2.795 -0.220 0.00 0.00 +0.011 C BRANCH 13 18 ATOM 18 C LIG 1 -0.793 -2.859 -1.762 0.00 0.00 +0.160 C ATOM 19 C LIG 1 -2.145 -2.245 -2.082 0.00 0.00 +0.036 C BRANCH 18 20 ATOM 20 O LIG 1 0.072 -2.709 -2.881 0.00 0.00 -0.223 OA ATOM 21 H LIG 1 -0.368 -3.136 -3.633 0.00 0.00 +0.000 HD ENDBRANCH 18 20 ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 4867 REMARK Name = DCSD005486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.845 -0.507 -1.906 0.00 0.00 -0.179 N ATOM 2 H LIG 1 1.243 -1.327 -2.360 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.001 -0.727 -0.825 0.00 0.00 +0.247 C ATOM 4 O LIG 1 -0.584 0.106 -0.140 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 2.087 0.777 -3.558 0.00 0.00 +0.018 A ATOM 6 C LIG 1 1.225 0.737 -2.463 0.00 0.00 +0.073 A ATOM 7 C LIG 1 0.737 1.924 -1.916 0.00 0.00 +0.018 A ATOM 8 C LIG 1 1.111 3.151 -2.465 0.00 0.00 +0.013 A ATOM 9 C LIG 1 1.974 3.190 -3.560 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 2.436 4.704 -4.237 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 2.462 2.004 -4.107 0.00 0.00 +0.013 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 -0.149 -2.201 -0.544 0.00 0.00 +0.099 C ATOM 13 C LIG 1 -0.993 -2.405 0.725 0.00 0.00 +0.011 C ATOM 14 C LIG 1 0.031 -2.497 1.847 0.00 0.00 +0.001 C ATOM 15 C LIG 1 1.152 -3.305 1.218 0.00 0.00 +0.001 C ATOM 16 C LIG 1 1.236 -2.795 -0.220 0.00 0.00 +0.011 C BRANCH 12 17 ATOM 17 C LIG 1 -0.793 -2.859 -1.762 0.00 0.00 +0.160 C ATOM 18 C LIG 1 -2.145 -2.245 -2.082 0.00 0.00 +0.036 C BRANCH 17 19 ATOM 19 O LIG 1 0.072 -2.709 -2.881 0.00 0.00 -0.223 OA ATOM 20 H LIG 1 -0.368 -3.136 -3.633 0.00 0.00 +0.000 HD ENDBRANCH 17 19 ENDBRANCH 12 17 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 4868 REMARK Name = DCSD005487 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.845 -0.507 -1.906 0.00 0.00 -0.179 N ATOM 2 H LIG 1 1.243 -1.327 -2.360 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.001 -0.727 -0.825 0.00 0.00 +0.247 C ATOM 4 O LIG 1 -0.584 0.106 -0.140 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 1.950 3.210 -3.532 0.00 0.00 -0.000 A ATOM 6 C LIG 1 2.449 2.034 -4.093 0.00 0.00 -0.003 A ATOM 7 C LIG 1 2.086 0.798 -3.558 0.00 0.00 -0.006 A ATOM 8 C LIG 1 2.636 -0.445 -4.179 0.00 0.00 +0.032 C ATOM 9 C LIG 1 1.225 0.737 -2.463 0.00 0.00 +0.069 A ATOM 10 C LIG 1 0.726 1.913 -1.902 0.00 0.00 +0.016 A ATOM 11 C LIG 1 1.088 3.149 -2.437 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 -0.149 -2.201 -0.544 0.00 0.00 +0.099 C ATOM 13 C LIG 1 -0.993 -2.405 0.725 0.00 0.00 +0.011 C ATOM 14 C LIG 1 0.031 -2.497 1.847 0.00 0.00 +0.001 C ATOM 15 C LIG 1 1.152 -3.305 1.218 0.00 0.00 +0.001 C ATOM 16 C LIG 1 1.236 -2.795 -0.220 0.00 0.00 +0.011 C BRANCH 12 17 ATOM 17 C LIG 1 -0.793 -2.859 -1.762 0.00 0.00 +0.160 C ATOM 18 C LIG 1 -2.145 -2.245 -2.082 0.00 0.00 +0.036 C BRANCH 17 19 ATOM 19 O LIG 1 0.072 -2.709 -2.881 0.00 0.00 -0.223 OA ATOM 20 H LIG 1 -0.368 -3.136 -3.633 0.00 0.00 +0.000 HD ENDBRANCH 17 19 ENDBRANCH 12 17 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 4869 REMARK Name = DCSD005488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.845 -0.507 -1.906 0.00 0.00 -0.178 N ATOM 2 H LIG 1 1.243 -1.327 -2.360 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.001 -0.727 -0.825 0.00 0.00 +0.247 C ATOM 4 O LIG 1 -0.584 0.106 -0.140 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 1.073 3.148 -2.417 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.719 1.905 -1.893 0.00 0.00 +0.018 A ATOM 7 C LIG 1 1.225 0.737 -2.463 0.00 0.00 +0.084 A ATOM 8 C LIG 1 2.086 0.812 -3.558 0.00 0.00 +0.073 A ATOM 9 CL LIG 1 2.733 -0.609 -4.297 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 2.440 2.055 -4.082 0.00 0.00 +0.013 A ATOM 11 C LIG 1 1.934 3.223 -3.512 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 -0.149 -2.201 -0.544 0.00 0.00 +0.099 C ATOM 13 C LIG 1 -0.993 -2.405 0.725 0.00 0.00 +0.011 C ATOM 14 C LIG 1 0.031 -2.497 1.847 0.00 0.00 +0.001 C ATOM 15 C LIG 1 1.152 -3.305 1.218 0.00 0.00 +0.001 C ATOM 16 C LIG 1 1.236 -2.795 -0.220 0.00 0.00 +0.011 C BRANCH 12 17 ATOM 17 C LIG 1 -0.793 -2.859 -1.762 0.00 0.00 +0.160 C ATOM 18 C LIG 1 -2.145 -2.245 -2.082 0.00 0.00 +0.036 C BRANCH 17 19 ATOM 19 O LIG 1 0.072 -2.709 -2.881 0.00 0.00 -0.223 OA ATOM 20 H LIG 1 -0.368 -3.136 -3.633 0.00 0.00 +0.000 HD ENDBRANCH 17 19 ENDBRANCH 12 17 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 4870 REMARK Name = DCSD005489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.845 -0.507 -1.906 0.00 0.00 -0.179 N ATOM 2 H LIG 1 1.243 -1.327 -2.360 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.001 -0.727 -0.825 0.00 0.00 +0.247 C ATOM 4 O LIG 1 -0.584 0.106 -0.140 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 2.461 2.004 -4.107 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.972 3.191 -3.560 0.00 0.00 -0.022 A ATOM 7 C LIG 1 2.372 4.502 -4.147 0.00 0.00 +0.031 C ATOM 8 C LIG 1 1.110 3.151 -2.465 0.00 0.00 -0.003 A ATOM 9 C LIG 1 0.736 1.924 -1.916 0.00 0.00 +0.016 A ATOM 10 C LIG 1 1.225 0.737 -2.463 0.00 0.00 +0.073 A ATOM 11 C LIG 1 2.087 0.777 -3.558 0.00 0.00 +0.016 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 -0.149 -2.201 -0.544 0.00 0.00 +0.099 C ATOM 13 C LIG 1 -0.993 -2.405 0.725 0.00 0.00 +0.011 C ATOM 14 C LIG 1 0.031 -2.497 1.847 0.00 0.00 +0.001 C ATOM 15 C LIG 1 1.152 -3.305 1.218 0.00 0.00 +0.001 C ATOM 16 C LIG 1 1.236 -2.795 -0.220 0.00 0.00 +0.011 C BRANCH 12 17 ATOM 17 C LIG 1 -0.793 -2.859 -1.762 0.00 0.00 +0.160 C ATOM 18 C LIG 1 -2.145 -2.245 -2.082 0.00 0.00 +0.036 C BRANCH 17 19 ATOM 19 O LIG 1 0.072 -2.709 -2.881 0.00 0.00 -0.223 OA ATOM 20 H LIG 1 -0.368 -3.136 -3.633 0.00 0.00 +0.000 HD ENDBRANCH 17 19 ENDBRANCH 12 17 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 4871 REMARK Name = DCSD005490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.203 -0.059 -0.647 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -2.006 -0.615 -0.362 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.001 -0.727 -0.825 0.00 0.00 +0.247 C ATOM 4 O LIG 1 1.085 -0.259 -1.159 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 -0.636 3.526 -1.380 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -1.909 4.055 -1.162 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -2.152 5.514 -1.348 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -2.954 3.217 -0.771 0.00 0.00 -0.007 A ATOM 9 C LIG 1 -2.727 1.852 -0.599 0.00 0.00 -0.007 A ATOM 10 C LIG 1 -3.865 0.979 -0.183 0.00 0.00 +0.032 C ATOM 11 C LIG 1 -1.454 1.324 -0.817 0.00 0.00 +0.069 A ATOM 12 C LIG 1 -0.409 2.161 -1.207 0.00 0.00 +0.016 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 -0.149 -2.201 -0.544 0.00 0.00 +0.099 C ATOM 14 C LIG 1 1.168 -2.927 -0.861 0.00 0.00 +0.011 C ATOM 15 C LIG 1 1.008 -3.387 -2.303 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -0.445 -3.824 -2.359 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -1.192 -2.794 -1.513 0.00 0.00 +0.011 C BRANCH 13 18 ATOM 18 C LIG 1 -0.550 -2.373 0.919 0.00 0.00 +0.160 C ATOM 19 C LIG 1 0.475 -1.761 1.858 0.00 0.00 +0.036 C BRANCH 18 20 ATOM 20 O LIG 1 -1.813 -1.753 1.129 0.00 0.00 -0.223 OA ATOM 21 H LIG 1 -2.036 -1.881 2.065 0.00 0.00 +0.000 HD ENDBRANCH 18 20 ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 4872 REMARK Name = DCSD005491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.203 -0.059 -0.647 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -2.006 -0.615 -0.362 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.001 -0.727 -0.825 0.00 0.00 +0.247 C ATOM 4 O LIG 1 1.085 -0.259 -1.159 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -2.733 1.833 -0.594 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -1.454 1.324 -0.817 0.00 0.00 +0.074 A ATOM 7 C LIG 1 -0.422 2.177 -1.207 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -0.669 3.540 -1.374 0.00 0.00 +0.038 A ATOM 9 C LIG 1 -1.948 4.049 -1.151 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -2.980 3.196 -0.761 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 -2.189 5.379 -1.314 0.00 0.00 -0.475 OA BRANCH 11 12 ATOM 12 C LIG 1 -1.105 6.271 -1.062 0.00 0.00 +0.205 C ATOM 13 C LIG 1 -1.658 7.596 -0.582 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 14 ATOM 14 C LIG 1 -0.149 -2.201 -0.544 0.00 0.00 +0.099 C ATOM 15 C LIG 1 1.168 -2.927 -0.861 0.00 0.00 +0.011 C ATOM 16 C LIG 1 1.008 -3.387 -2.303 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -0.445 -3.824 -2.359 0.00 0.00 +0.001 C ATOM 18 C LIG 1 -1.192 -2.794 -1.513 0.00 0.00 +0.011 C BRANCH 14 19 ATOM 19 C LIG 1 -0.550 -2.373 0.919 0.00 0.00 +0.160 C ATOM 20 C LIG 1 0.475 -1.761 1.858 0.00 0.00 +0.036 C BRANCH 19 21 ATOM 21 O LIG 1 -1.813 -1.753 1.129 0.00 0.00 -0.223 OA ATOM 22 H LIG 1 -2.036 -1.881 2.065 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 14 19 ENDBRANCH 3 14 TORSDOF 6 ENDMDL MODEL 4873 REMARK Name = DCSD005492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.757 -1.100 4.070 0.00 0.00 -0.179 N ATOM 2 H LIG 1 1.121 -0.428 4.517 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.476 -1.924 4.945 0.00 0.00 +0.247 C ATOM 4 O LIG 1 3.291 -2.793 4.652 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 1.882 -1.039 -0.113 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.677 -1.940 0.596 0.00 0.00 +0.001 A ATOM 7 C LIG 1 2.635 -1.960 1.990 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.799 -1.080 2.676 0.00 0.00 +0.073 A ATOM 9 C LIG 1 1.003 -0.179 1.967 0.00 0.00 +0.017 A ATOM 10 C LIG 1 1.045 -0.159 0.573 0.00 0.00 +0.001 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 2.145 -1.632 6.388 0.00 0.00 +0.099 C ATOM 12 C LIG 1 1.763 -2.793 7.258 0.00 0.00 +0.012 C ATOM 13 C LIG 1 0.719 -1.809 6.819 0.00 0.00 +0.012 C BRANCH 11 14 ATOM 14 C LIG 1 2.908 -0.527 7.044 0.00 0.00 +0.160 C ATOM 15 C LIG 1 4.421 -0.760 7.028 0.00 0.00 +0.036 C BRANCH 14 16 ATOM 16 O LIG 1 2.640 0.718 6.387 0.00 0.00 -0.223 OA ATOM 17 H LIG 1 3.160 1.386 6.856 0.00 0.00 +0.000 HD ENDBRANCH 14 16 ENDBRANCH 11 14 ENDBRANCH 3 11 TORSDOF 4 ENDMDL MODEL 4874 REMARK Name = DCSD005493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 7.642 -3.407 -0.869 0.00 0.00 -0.179 N ATOM 2 H LIG 1 7.500 -4.380 -1.163 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 6.559 -2.546 -1.087 0.00 0.00 +0.247 C ATOM 4 O LIG 1 6.492 -1.349 -0.824 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 9.848 -4.104 -0.169 0.00 0.00 +0.020 A ATOM 6 C LIG 1 8.882 -3.106 -0.305 0.00 0.00 +0.074 A ATOM 7 C LIG 1 9.157 -1.807 0.121 0.00 0.00 +0.020 A ATOM 8 C LIG 1 10.397 -1.505 0.685 0.00 0.00 +0.038 A ATOM 9 C LIG 1 11.362 -2.503 0.821 0.00 0.00 +0.139 A ATOM 10 C LIG 1 11.088 -3.802 0.395 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 12.572 -2.209 1.371 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 13.512 -3.276 1.480 0.00 0.00 +0.253 C ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 5.393 -3.263 -1.722 0.00 0.00 +0.099 C ATOM 14 C LIG 1 4.919 -4.527 -1.066 0.00 0.00 +0.012 C ATOM 15 C LIG 1 4.096 -3.276 -0.967 0.00 0.00 +0.012 C BRANCH 13 16 ATOM 16 C LIG 1 5.298 -3.206 -3.212 0.00 0.00 +0.160 C ATOM 17 C LIG 1 5.215 -1.773 -3.747 0.00 0.00 +0.036 C BRANCH 16 18 ATOM 18 O LIG 1 6.437 -3.840 -3.806 0.00 0.00 -0.223 OA ATOM 19 H LIG 1 6.315 -3.770 -4.763 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 4875 REMARK Name = DCSD005494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.923 -2.250 2.710 0.00 0.00 -0.176 N ATOM 2 H LIG 1 4.029 -1.967 3.690 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.852 -3.191 2.248 0.00 0.00 +0.247 C ATOM 4 O LIG 1 4.929 -3.673 1.122 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 1.636 -1.403 -0.055 0.00 0.00 +0.002 A ATOM 6 C LIG 1 2.676 -1.992 0.664 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.877 -1.653 2.003 0.00 0.00 +0.107 A ATOM 8 C LIG 1 2.038 -0.726 2.621 0.00 0.00 +0.154 A ATOM 9 C LIG 1 0.999 -0.138 1.901 0.00 0.00 +0.038 A ATOM 10 C LIG 1 0.797 -0.476 0.563 0.00 0.00 +0.003 A BRANCH 8 11 ATOM 11 O LIG 1 2.218 -0.381 3.928 0.00 0.00 -0.470 OA ATOM 12 C LIG 1 3.080 0.723 4.193 0.00 0.00 +0.253 C ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 C LIG 1 5.827 -3.589 3.327 0.00 0.00 +0.099 C ATOM 14 C LIG 1 6.020 -5.056 3.577 0.00 0.00 +0.012 C ATOM 15 C LIG 1 5.265 -4.219 4.568 0.00 0.00 +0.012 C BRANCH 13 16 ATOM 16 C LIG 1 7.027 -2.717 3.507 0.00 0.00 +0.160 C ATOM 17 C LIG 1 7.874 -2.603 2.237 0.00 0.00 +0.036 C BRANCH 16 18 ATOM 18 O LIG 1 6.627 -1.397 3.897 0.00 0.00 -0.223 OA ATOM 19 H LIG 1 7.443 -0.888 3.997 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 4876 REMARK Name = DCSD005495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 7.643 -3.405 -0.870 0.00 0.00 -0.179 N ATOM 2 H LIG 1 7.501 -4.378 -1.165 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 6.559 -2.545 -1.087 0.00 0.00 +0.247 C ATOM 4 O LIG 1 6.492 -1.349 -0.824 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 9.849 -4.100 -0.172 0.00 0.00 +0.018 A ATOM 6 C LIG 1 8.883 -3.103 -0.307 0.00 0.00 +0.073 A ATOM 7 C LIG 1 9.157 -1.804 0.121 0.00 0.00 +0.018 A ATOM 8 C LIG 1 10.397 -1.502 0.684 0.00 0.00 +0.013 A ATOM 9 C LIG 1 11.363 -2.499 0.819 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 12.893 -2.127 1.514 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 11.089 -3.798 0.392 0.00 0.00 +0.013 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 5.394 -3.262 -1.722 0.00 0.00 +0.099 C ATOM 13 C LIG 1 4.921 -4.527 -1.067 0.00 0.00 +0.012 C ATOM 14 C LIG 1 4.097 -3.277 -0.967 0.00 0.00 +0.012 C BRANCH 12 15 ATOM 15 C LIG 1 5.297 -3.204 -3.212 0.00 0.00 +0.160 C ATOM 16 C LIG 1 5.213 -1.772 -3.746 0.00 0.00 +0.036 C BRANCH 15 17 ATOM 17 O LIG 1 6.437 -3.837 -3.807 0.00 0.00 -0.223 OA ATOM 18 H LIG 1 6.314 -3.766 -4.764 0.00 0.00 +0.000 HD ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 4877 REMARK Name = DCSD005496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.933 -2.256 2.694 0.00 0.00 -0.178 N ATOM 2 H LIG 1 4.048 -1.979 3.674 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.855 -3.193 2.214 0.00 0.00 +0.247 C ATOM 4 O LIG 1 4.918 -3.667 1.084 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 1.631 -1.411 -0.053 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.675 -1.995 0.665 0.00 0.00 +0.018 A ATOM 7 C LIG 1 2.877 -1.653 2.003 0.00 0.00 +0.084 A ATOM 8 C LIG 1 2.036 -0.729 2.621 0.00 0.00 +0.073 A ATOM 9 CL LIG 1 2.252 -0.274 4.274 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 0.992 -0.146 1.903 0.00 0.00 +0.013 A ATOM 11 C LIG 1 0.790 -0.487 0.566 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 5.842 -3.599 3.279 0.00 0.00 +0.099 C ATOM 13 C LIG 1 6.037 -5.067 3.517 0.00 0.00 +0.012 C ATOM 14 C LIG 1 5.294 -4.236 4.522 0.00 0.00 +0.012 C BRANCH 12 15 ATOM 15 C LIG 1 7.045 -2.728 3.451 0.00 0.00 +0.160 C ATOM 16 C LIG 1 7.877 -2.606 2.171 0.00 0.00 +0.036 C BRANCH 15 17 ATOM 17 O LIG 1 6.649 -1.411 3.854 0.00 0.00 -0.223 OA ATOM 18 H LIG 1 7.466 -0.902 3.947 0.00 0.00 +0.000 HD ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 4878 REMARK Name = DCSD005497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.315 0.089 2.629 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -0.900 0.736 2.087 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.704 -0.103 3.962 0.00 0.00 +0.247 C ATOM 4 O LIG 1 -0.164 -0.817 4.800 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 2.074 -0.745 -0.058 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.918 -1.635 0.607 0.00 0.00 -0.022 A ATOM 7 C LIG 1 4.070 -2.249 -0.114 0.00 0.00 +0.031 C ATOM 8 C LIG 1 2.685 -1.949 1.946 0.00 0.00 -0.003 A ATOM 9 C LIG 1 1.607 -1.374 2.620 0.00 0.00 +0.016 A ATOM 10 C LIG 1 0.763 -0.485 1.955 0.00 0.00 +0.073 A ATOM 11 C LIG 1 0.996 -0.171 0.616 0.00 0.00 +0.016 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 -1.929 0.705 4.308 0.00 0.00 +0.099 C ATOM 13 C LIG 1 -3.074 -0.019 4.954 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -3.180 0.432 3.526 0.00 0.00 +0.012 C BRANCH 12 15 ATOM 15 C LIG 1 -1.706 2.119 4.737 0.00 0.00 +0.160 C ATOM 16 C LIG 1 -0.801 2.230 5.968 0.00 0.00 +0.036 C BRANCH 15 17 ATOM 17 O LIG 1 -1.107 2.870 3.673 0.00 0.00 -0.223 OA ATOM 18 H LIG 1 -0.990 3.769 4.012 0.00 0.00 +0.000 HD ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 4879 REMARK Name = DCSD005498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.325 0.096 2.611 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -0.902 0.736 2.055 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.730 -0.087 3.939 0.00 0.00 +0.247 C ATOM 4 O LIG 1 -0.201 -0.795 4.790 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 2.681 -1.953 2.017 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.948 -1.662 0.679 0.00 0.00 -0.022 A ATOM 7 C LIG 1 4.114 -2.293 -0.003 0.00 0.00 +0.031 C ATOM 8 C LIG 1 2.123 -0.781 -0.020 0.00 0.00 -0.007 A ATOM 9 C LIG 1 1.031 -0.192 0.617 0.00 0.00 -0.007 A ATOM 10 C LIG 1 0.162 0.745 -0.158 0.00 0.00 +0.032 C ATOM 11 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.069 A ATOM 12 C LIG 1 1.589 -1.365 2.655 0.00 0.00 +0.016 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 -1.961 0.721 4.263 0.00 0.00 +0.099 C ATOM 14 C LIG 1 -3.114 0.001 4.899 0.00 0.00 +0.012 C ATOM 15 C LIG 1 -3.201 0.441 3.467 0.00 0.00 +0.012 C BRANCH 13 16 ATOM 16 C LIG 1 -1.744 2.139 4.684 0.00 0.00 +0.160 C ATOM 17 C LIG 1 -0.857 2.261 5.925 0.00 0.00 +0.036 C BRANCH 16 18 ATOM 18 O LIG 1 -1.133 2.883 3.622 0.00 0.00 -0.223 OA ATOM 19 H LIG 1 -1.021 3.784 3.955 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 4880 REMARK Name = DCSD005499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 7.642 -3.407 -0.869 0.00 0.00 -0.179 N ATOM 2 H LIG 1 7.499 -4.381 -1.162 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 6.559 -2.546 -1.087 0.00 0.00 +0.247 C ATOM 4 O LIG 1 6.493 -1.349 -0.826 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 9.848 -4.103 -0.170 0.00 0.00 +0.020 A ATOM 6 C LIG 1 8.883 -3.106 -0.307 0.00 0.00 +0.074 A ATOM 7 C LIG 1 9.158 -1.806 0.118 0.00 0.00 +0.020 A ATOM 8 C LIG 1 10.399 -1.504 0.680 0.00 0.00 +0.038 A ATOM 9 C LIG 1 11.364 -2.502 0.817 0.00 0.00 +0.139 A ATOM 10 C LIG 1 11.088 -3.802 0.392 0.00 0.00 +0.038 A BRANCH 9 11 ATOM 11 O LIG 1 12.574 -2.207 1.365 0.00 0.00 -0.475 OA BRANCH 11 12 ATOM 12 C LIG 1 13.065 -0.880 1.182 0.00 0.00 +0.205 C ATOM 13 C LIG 1 14.578 -0.911 1.170 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 14 ATOM 14 C LIG 1 5.393 -3.263 -1.720 0.00 0.00 +0.099 C ATOM 15 C LIG 1 4.919 -4.526 -1.063 0.00 0.00 +0.012 C ATOM 16 C LIG 1 4.096 -3.275 -0.965 0.00 0.00 +0.012 C BRANCH 14 17 ATOM 17 C LIG 1 5.296 -3.208 -3.210 0.00 0.00 +0.160 C ATOM 18 C LIG 1 5.213 -1.776 -3.746 0.00 0.00 +0.036 C BRANCH 17 19 ATOM 19 O LIG 1 6.435 -3.843 -3.805 0.00 0.00 -0.223 OA ATOM 20 H LIG 1 6.311 -3.774 -4.762 0.00 0.00 +0.000 HD ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 3 14 TORSDOF 6 ENDMDL MODEL 4881 REMARK Name = DCSD005500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.279 -3.236 -3.547 0.00 0.00 +0.126 C ATOM 2 C LIG 1 5.708 -2.061 -4.377 0.00 0.00 +0.017 C ATOM 3 C LIG 1 4.257 -2.437 -4.301 0.00 0.00 +0.017 C ENDROOT BRANCH 1 6 ATOM 4 N LIG 1 6.880 -4.974 -3.703 0.00 0.00 -0.179 N ATOM 5 H LIG 1 7.419 -4.322 -3.137 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 5.600 -4.582 -4.076 0.00 0.00 +0.252 C ATOM 7 O LIG 1 4.784 -5.204 -4.747 0.00 0.00 -0.273 OA BRANCH 4 11 ATOM 8 C LIG 1 8.825 -8.582 -4.640 0.00 0.00 +0.000 A ATOM 9 C LIG 1 7.530 -8.348 -5.101 0.00 0.00 +0.001 A ATOM 10 C LIG 1 6.884 -7.151 -4.790 0.00 0.00 +0.017 A ATOM 11 C LIG 1 7.534 -6.188 -4.018 0.00 0.00 +0.073 A ATOM 12 C LIG 1 8.830 -6.422 -3.557 0.00 0.00 +0.017 A ATOM 13 C LIG 1 9.476 -7.619 -3.868 0.00 0.00 +0.001 A ENDBRANCH 4 11 ENDBRANCH 1 6 BRANCH 1 14 ATOM 14 C LIG 1 5.310 -3.059 -2.051 0.00 0.00 +0.181 C ATOM 15 O LIG 1 6.070 -2.251 -1.523 0.00 0.00 -0.291 OA BRANCH 14 16 ATOM 16 C LIG 1 4.356 -3.888 -1.261 0.00 0.00 +0.038 C ATOM 17 C LIG 1 4.310 -3.799 0.087 0.00 0.00 +0.003 C BRANCH 17 18 ATOM 18 C LIG 1 3.412 -4.556 0.944 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.144 -4.111 2.239 0.00 0.00 +0.001 A ATOM 20 C LIG 1 2.282 -4.837 3.061 0.00 0.00 +0.011 A ATOM 21 C LIG 1 1.687 -6.007 2.589 0.00 0.00 +0.058 A ATOM 22 CL LIG 1 0.624 -6.902 3.603 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 1.955 -6.452 1.294 0.00 0.00 +0.011 A ATOM 24 C LIG 1 2.817 -5.726 0.472 0.00 0.00 +0.001 A ENDBRANCH 17 18 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 5 ENDMDL MODEL 4882 REMARK Name = DCSD005501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.279 -3.236 -3.547 0.00 0.00 +0.126 C ATOM 2 C LIG 1 5.708 -2.061 -4.377 0.00 0.00 +0.017 C ATOM 3 C LIG 1 4.257 -2.437 -4.301 0.00 0.00 +0.017 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 5.600 -4.582 -4.076 0.00 0.00 +0.252 C ATOM 5 O LIG 1 4.784 -5.204 -4.747 0.00 0.00 -0.273 OA ATOM 6 N LIG 1 6.880 -4.974 -3.703 0.00 0.00 -0.179 N ATOM 7 H LIG 1 7.419 -4.322 -3.137 0.00 0.00 +0.000 HD BRANCH 6 8 ATOM 8 C LIG 1 7.534 -6.188 -4.018 0.00 0.00 +0.074 A ATOM 9 C LIG 1 6.884 -7.151 -4.790 0.00 0.00 +0.020 A ATOM 10 C LIG 1 7.529 -8.348 -5.101 0.00 0.00 +0.038 A ATOM 11 C LIG 1 8.825 -8.582 -4.640 0.00 0.00 +0.139 A ATOM 12 C LIG 1 9.475 -7.619 -3.868 0.00 0.00 +0.038 A ATOM 13 C LIG 1 8.830 -6.422 -3.558 0.00 0.00 +0.020 A BRANCH 11 14 ATOM 14 O LIG 1 9.454 -9.750 -4.944 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 10.778 -9.924 -4.440 0.00 0.00 +0.253 C ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 C LIG 1 5.310 -3.059 -2.051 0.00 0.00 +0.181 C ATOM 17 O LIG 1 6.070 -2.251 -1.523 0.00 0.00 -0.291 OA BRANCH 16 19 ATOM 18 C LIG 1 4.310 -3.799 0.087 0.00 0.00 +0.003 C ATOM 19 C LIG 1 4.356 -3.888 -1.261 0.00 0.00 +0.038 C BRANCH 18 21 ATOM 20 C LIG 1 2.817 -5.726 0.472 0.00 0.00 +0.001 A ATOM 21 C LIG 1 3.412 -4.556 0.944 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.144 -4.111 2.239 0.00 0.00 +0.001 A ATOM 23 C LIG 1 2.282 -4.837 3.061 0.00 0.00 +0.011 A ATOM 24 C LIG 1 1.687 -6.007 2.589 0.00 0.00 +0.058 A ATOM 25 CL LIG 1 0.624 -6.902 3.603 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 1.955 -6.452 1.294 0.00 0.00 +0.011 A ENDBRANCH 18 21 ENDBRANCH 16 19 ENDBRANCH 1 16 TORSDOF 6 ENDMDL MODEL 4883 REMARK Name = DCSD005502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.279 -3.236 -3.547 0.00 0.00 +0.126 C ATOM 2 C LIG 1 5.708 -2.061 -4.377 0.00 0.00 +0.017 C ATOM 3 C LIG 1 4.257 -2.437 -4.301 0.00 0.00 +0.017 C ENDROOT BRANCH 1 6 ATOM 4 N LIG 1 6.880 -4.974 -3.703 0.00 0.00 -0.179 N ATOM 5 H LIG 1 7.419 -4.322 -3.137 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 5.600 -4.582 -4.076 0.00 0.00 +0.252 C ATOM 7 O LIG 1 4.784 -5.204 -4.747 0.00 0.00 -0.273 OA BRANCH 4 12 ATOM 8 C LIG 1 8.791 -8.594 -4.662 0.00 0.00 -0.000 A ATOM 9 C LIG 1 9.458 -7.644 -3.889 0.00 0.00 -0.003 A ATOM 10 C LIG 1 8.830 -6.441 -3.567 0.00 0.00 -0.006 A ATOM 11 C LIG 1 9.568 -5.441 -2.737 0.00 0.00 +0.032 C ATOM 12 C LIG 1 7.534 -6.188 -4.018 0.00 0.00 +0.069 A ATOM 13 C LIG 1 6.867 -7.139 -4.791 0.00 0.00 +0.016 A ATOM 14 C LIG 1 7.496 -8.342 -5.113 0.00 0.00 +0.001 A ENDBRANCH 4 12 ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 C LIG 1 5.310 -3.059 -2.051 0.00 0.00 +0.181 C ATOM 16 O LIG 1 6.070 -2.251 -1.523 0.00 0.00 -0.291 OA BRANCH 15 17 ATOM 17 C LIG 1 4.356 -3.888 -1.261 0.00 0.00 +0.038 C ATOM 18 C LIG 1 4.310 -3.799 0.087 0.00 0.00 +0.003 C BRANCH 18 19 ATOM 19 C LIG 1 3.412 -4.556 0.944 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.144 -4.111 2.239 0.00 0.00 +0.001 A ATOM 21 C LIG 1 2.282 -4.837 3.061 0.00 0.00 +0.011 A ATOM 22 C LIG 1 1.687 -6.007 2.589 0.00 0.00 +0.058 A ATOM 23 CL LIG 1 0.624 -6.902 3.603 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 1.955 -6.452 1.294 0.00 0.00 +0.011 A ATOM 25 C LIG 1 2.817 -5.726 0.472 0.00 0.00 +0.001 A ENDBRANCH 18 19 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 4884 REMARK Name = DCSD005503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.279 -3.236 -3.547 0.00 0.00 +0.126 C ATOM 2 C LIG 1 5.708 -2.061 -4.377 0.00 0.00 +0.017 C ATOM 3 C LIG 1 4.257 -2.437 -4.301 0.00 0.00 +0.017 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 5.600 -4.582 -4.076 0.00 0.00 +0.252 C ATOM 5 O LIG 1 4.784 -5.204 -4.747 0.00 0.00 -0.273 OA ATOM 6 N LIG 1 6.880 -4.974 -3.703 0.00 0.00 -0.179 N ATOM 7 H LIG 1 7.419 -4.322 -3.137 0.00 0.00 +0.000 HD BRANCH 6 8 ATOM 8 C LIG 1 7.534 -6.188 -4.018 0.00 0.00 +0.069 A ATOM 9 C LIG 1 8.830 -6.441 -3.567 0.00 0.00 -0.007 A ATOM 10 C LIG 1 9.569 -5.439 -2.740 0.00 0.00 +0.032 C ATOM 11 C LIG 1 9.458 -7.644 -3.888 0.00 0.00 -0.007 A ATOM 12 C LIG 1 8.791 -8.594 -4.661 0.00 0.00 -0.022 A ATOM 13 C LIG 1 9.464 -9.880 -5.007 0.00 0.00 +0.031 C ATOM 14 C LIG 1 7.496 -8.342 -5.113 0.00 0.00 -0.003 A ATOM 15 C LIG 1 6.867 -7.139 -4.791 0.00 0.00 +0.016 A ENDBRANCH 6 8 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 C LIG 1 5.310 -3.059 -2.051 0.00 0.00 +0.181 C ATOM 17 O LIG 1 6.070 -2.251 -1.523 0.00 0.00 -0.291 OA BRANCH 16 19 ATOM 18 C LIG 1 4.310 -3.799 0.087 0.00 0.00 +0.003 C ATOM 19 C LIG 1 4.356 -3.888 -1.261 0.00 0.00 +0.038 C BRANCH 18 21 ATOM 20 C LIG 1 2.817 -5.726 0.472 0.00 0.00 +0.001 A ATOM 21 C LIG 1 3.412 -4.556 0.944 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.144 -4.111 2.239 0.00 0.00 +0.001 A ATOM 23 C LIG 1 2.282 -4.837 3.061 0.00 0.00 +0.011 A ATOM 24 C LIG 1 1.687 -6.007 2.589 0.00 0.00 +0.058 A ATOM 25 CL LIG 1 0.624 -6.902 3.603 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 1.955 -6.452 1.294 0.00 0.00 +0.011 A ENDBRANCH 18 21 ENDBRANCH 16 19 ENDBRANCH 1 16 TORSDOF 5 ENDMDL MODEL 4885 REMARK Name = DCSD005505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.669 -0.916 -3.634 0.00 0.00 +0.126 C ATOM 2 C LIG 1 -1.269 -0.609 -5.047 0.00 0.00 +0.017 C ATOM 3 C LIG 1 -2.029 0.407 -4.244 0.00 0.00 +0.017 C ENDROOT BRANCH 1 6 ATOM 4 N LIG 1 -2.292 -3.193 -3.439 0.00 0.00 -0.176 N ATOM 5 H LIG 1 -1.288 -3.320 -3.555 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -2.771 -1.889 -3.448 0.00 0.00 +0.252 C ATOM 7 O LIG 1 -3.930 -1.508 -3.322 0.00 0.00 -0.273 OA BRANCH 4 10 ATOM 8 C LIG 1 -5.173 -5.472 -2.967 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -4.422 -4.307 -3.121 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -3.039 -4.384 -3.286 0.00 0.00 +0.107 A ATOM 11 C LIG 1 -2.407 -5.627 -3.297 0.00 0.00 +0.154 A ATOM 12 C LIG 1 -3.158 -6.793 -3.144 0.00 0.00 +0.038 A ATOM 13 C LIG 1 -4.540 -6.716 -2.979 0.00 0.00 +0.003 A BRANCH 11 14 ATOM 14 O LIG 1 -1.057 -5.725 -3.457 0.00 0.00 -0.470 OA ATOM 15 C LIG 1 -0.262 -5.705 -2.273 0.00 0.00 +0.253 C ENDBRANCH 11 14 ENDBRANCH 4 10 ENDBRANCH 1 6 BRANCH 1 16 ATOM 16 C LIG 1 -0.573 -0.911 -2.600 0.00 0.00 +0.181 C ATOM 17 O LIG 1 0.594 -1.138 -2.911 0.00 0.00 -0.291 OA BRANCH 16 18 ATOM 18 C LIG 1 -0.976 -0.591 -1.201 0.00 0.00 +0.038 C ATOM 19 C LIG 1 -0.063 -0.562 -0.206 0.00 0.00 +0.003 C BRANCH 19 20 ATOM 20 C LIG 1 -0.354 -0.252 1.186 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -1.662 -0.364 1.663 0.00 0.00 +0.040 A ATOM 22 C LIG 1 -1.889 -0.058 2.989 0.00 0.00 +0.176 A ATOM 23 O LIG 1 -3.090 -0.109 3.626 0.00 0.00 -0.435 OA ATOM 24 C LIG 1 -2.715 0.306 4.955 0.00 0.00 +0.429 C ATOM 25 O LIG 1 -1.308 0.596 5.087 0.00 0.00 -0.435 OA ATOM 26 C LIG 1 -0.871 0.344 3.823 0.00 0.00 +0.176 A ATOM 27 C LIG 1 0.429 0.463 3.378 0.00 0.00 +0.040 A ATOM 28 C LIG 1 0.686 0.159 2.039 0.00 0.00 +0.003 A ENDBRANCH 19 20 ENDBRANCH 16 18 ENDBRANCH 1 16 TORSDOF 6 ENDMDL MODEL 4886 REMARK Name = DCSD005506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.853 -2.691 0.424 0.00 0.00 +0.103 C ATOM 2 C LIG 1 1.594 -3.775 1.150 0.00 0.00 +0.012 C ATOM 3 C LIG 1 0.624 -2.902 1.892 0.00 0.00 +0.012 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.226 -3.104 -0.499 0.00 0.00 +0.247 C ATOM 5 O LIG 1 -1.345 -2.607 -0.419 0.00 0.00 -0.273 OA ATOM 6 N LIG 1 0.220 -4.072 -1.389 0.00 0.00 -0.176 N ATOM 7 H LIG 1 1.190 -4.370 -1.305 0.00 0.00 +0.000 HD BRANCH 6 8 ATOM 8 C LIG 1 -0.521 -4.706 -2.414 0.00 0.00 +0.107 A ATOM 9 C LIG 1 0.073 -5.668 -3.231 0.00 0.00 +0.154 A ATOM 10 C LIG 1 -0.671 -6.285 -4.237 0.00 0.00 +0.038 A ATOM 11 C LIG 1 -2.009 -5.940 -4.426 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -2.603 -4.978 -3.610 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -1.859 -4.361 -2.604 0.00 0.00 +0.020 A BRANCH 9 14 ATOM 14 O LIG 1 1.379 -6.020 -3.063 0.00 0.00 -0.470 OA ATOM 15 C LIG 1 2.349 -5.279 -3.799 0.00 0.00 +0.253 C ENDBRANCH 9 14 ENDBRANCH 6 8 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 C LIG 1 1.659 -1.460 0.032 0.00 0.00 +0.182 C BRANCH 16 18 ATOM 17 C LIG 1 3.601 -1.539 -1.546 0.00 0.00 -0.002 C ATOM 18 C LIG 1 2.279 -1.627 -1.326 0.00 0.00 +0.007 C BRANCH 17 22 ATOM 19 C LIG 1 5.492 -1.969 -5.342 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.232 -2.133 -4.171 0.00 0.00 +0.000 A ATOM 21 C LIG 1 5.613 -1.992 -2.929 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.254 -1.688 -2.858 0.00 0.00 -0.000 A ATOM 23 C LIG 1 3.514 -1.524 -4.029 0.00 0.00 +0.000 A ATOM 24 C LIG 1 4.133 -1.664 -5.271 0.00 0.00 +0.000 A ENDBRANCH 17 22 ENDBRANCH 16 18 BRANCH 16 25 ATOM 25 O LIG 1 0.792 -0.329 -0.017 0.00 0.00 -0.218 OA ATOM 26 H LIG 1 1.344 0.432 -0.253 0.00 0.00 +0.000 HD ENDBRANCH 16 25 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 4887 REMARK Name = DCSD005507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.853 -2.691 0.424 0.00 0.00 +0.103 C ATOM 2 C LIG 1 1.594 -3.775 1.150 0.00 0.00 +0.012 C ATOM 3 C LIG 1 0.624 -2.902 1.892 0.00 0.00 +0.012 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.226 -3.104 -0.499 0.00 0.00 +0.247 C ATOM 5 O LIG 1 -1.345 -2.607 -0.419 0.00 0.00 -0.273 OA ATOM 6 N LIG 1 0.220 -4.072 -1.389 0.00 0.00 -0.179 N ATOM 7 H LIG 1 1.190 -4.370 -1.305 0.00 0.00 +0.000 HD BRANCH 6 8 ATOM 8 C LIG 1 -0.521 -4.706 -2.414 0.00 0.00 +0.069 A ATOM 9 C LIG 1 0.069 -5.668 -3.234 0.00 0.00 -0.007 A ATOM 10 C LIG 1 1.501 -6.059 -3.059 0.00 0.00 +0.032 C ATOM 11 C LIG 1 -0.678 -6.282 -4.239 0.00 0.00 -0.007 A ATOM 12 C LIG 1 -2.016 -5.934 -4.425 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -2.814 -6.589 -5.501 0.00 0.00 +0.031 C ATOM 14 C LIG 1 -2.606 -4.972 -3.606 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -1.859 -4.358 -2.600 0.00 0.00 +0.016 A ENDBRANCH 6 8 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 C LIG 1 1.659 -1.460 0.032 0.00 0.00 +0.182 C BRANCH 16 18 ATOM 17 C LIG 1 3.516 -2.113 -1.514 0.00 0.00 -0.002 C ATOM 18 C LIG 1 2.279 -1.627 -1.326 0.00 0.00 +0.007 C BRANCH 17 22 ATOM 19 C LIG 1 5.408 -2.618 -5.300 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.177 -2.561 -4.138 0.00 0.00 +0.000 A ATOM 21 C LIG 1 5.558 -2.396 -2.899 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.169 -2.288 -2.822 0.00 0.00 -0.000 A ATOM 23 C LIG 1 3.400 -2.345 -3.984 0.00 0.00 +0.000 A ATOM 24 C LIG 1 4.019 -2.510 -5.223 0.00 0.00 +0.000 A ENDBRANCH 17 22 ENDBRANCH 16 18 BRANCH 16 25 ATOM 25 O LIG 1 0.792 -0.329 -0.017 0.00 0.00 -0.218 OA ATOM 26 H LIG 1 1.344 0.432 -0.253 0.00 0.00 +0.000 HD ENDBRANCH 16 25 ENDBRANCH 1 16 TORSDOF 6 ENDMDL MODEL 4888 REMARK Name = DCSD005508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.659 -1.460 0.032 0.00 0.00 +0.182 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.853 -2.691 0.424 0.00 0.00 +0.102 C ATOM 3 C LIG 1 0.734 -3.773 -0.609 0.00 0.00 +0.012 C ATOM 4 C LIG 1 1.620 -3.970 0.586 0.00 0.00 +0.012 C BRANCH 2 5 ATOM 5 C LIG 1 -0.304 -2.474 1.319 0.00 0.00 +0.243 C ATOM 6 O LIG 1 -1.421 -2.323 0.837 0.00 0.00 -0.273 OA ATOM 7 N LIG 1 0.018 -2.462 2.662 0.00 0.00 -0.203 N ATOM 8 H LIG 1 0.988 -2.600 2.928 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.960 -2.264 3.708 0.00 0.00 +0.139 C ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 11 ATOM 10 C LIG 1 1.012 0.058 -1.851 0.00 0.00 -0.002 C ATOM 11 C LIG 1 0.786 -0.425 -0.619 0.00 0.00 +0.007 C BRANCH 10 15 ATOM 12 C LIG 1 -1.364 3.008 -3.807 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.058 2.768 -4.234 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.720 1.803 -3.594 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.191 1.077 -2.527 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -1.115 1.317 -2.100 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -1.893 2.282 -2.740 0.00 0.00 +0.000 A ENDBRANCH 10 15 ENDBRANCH 1 11 BRANCH 1 18 ATOM 18 O LIG 1 2.229 -0.881 1.202 0.00 0.00 -0.218 OA ATOM 19 H LIG 1 2.745 -0.114 0.909 0.00 0.00 +0.000 HD ENDBRANCH 1 18 TORSDOF 5 ENDMDL MODEL 4889 REMARK Name = DCSD005509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.853 -2.691 0.424 0.00 0.00 +0.103 C ATOM 2 C LIG 1 1.594 -3.775 1.150 0.00 0.00 +0.012 C ATOM 3 C LIG 1 0.624 -2.902 1.892 0.00 0.00 +0.012 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.226 -3.104 -0.499 0.00 0.00 +0.247 C ATOM 5 O LIG 1 -0.024 -3.951 -1.363 0.00 0.00 -0.273 OA ATOM 6 N LIG 1 -1.403 -2.415 -0.234 0.00 0.00 -0.179 N ATOM 7 H LIG 1 -1.384 -1.739 0.527 0.00 0.00 +0.000 HD BRANCH 6 8 ATOM 8 C LIG 1 -2.643 -2.539 -0.903 0.00 0.00 +0.074 A ATOM 9 C LIG 1 -2.778 -3.437 -1.962 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -4.000 -3.560 -2.622 0.00 0.00 +0.038 A ATOM 11 C LIG 1 -5.089 -2.784 -2.223 0.00 0.00 +0.139 A ATOM 12 C LIG 1 -4.955 -1.885 -1.165 0.00 0.00 +0.038 A ATOM 13 C LIG 1 -3.732 -1.763 -0.505 0.00 0.00 +0.020 A BRANCH 11 14 ATOM 14 O LIG 1 -6.282 -2.904 -2.868 0.00 0.00 -0.475 OA BRANCH 14 15 ATOM 15 C LIG 1 -6.242 -3.268 -4.246 0.00 0.00 +0.205 C ATOM 16 C LIG 1 -7.444 -2.676 -4.949 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 4 BRANCH 1 17 ATOM 17 C LIG 1 1.659 -1.460 0.032 0.00 0.00 +0.182 C BRANCH 17 19 ATOM 18 C LIG 1 3.601 -1.539 -1.546 0.00 0.00 -0.002 C ATOM 19 C LIG 1 2.279 -1.627 -1.326 0.00 0.00 +0.007 C BRANCH 18 21 ATOM 20 C LIG 1 3.589 -2.336 -3.899 0.00 0.00 +0.001 A ATOM 21 C LIG 1 4.254 -1.688 -2.858 0.00 0.00 -0.000 A ATOM 22 C LIG 1 5.537 -1.181 -3.058 0.00 0.00 +0.001 A ATOM 23 C LIG 1 6.157 -1.322 -4.300 0.00 0.00 +0.011 A ATOM 24 C LIG 1 5.492 -1.970 -5.341 0.00 0.00 +0.058 A ATOM 25 CL LIG 1 6.256 -2.144 -6.873 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 4.208 -2.477 -5.141 0.00 0.00 +0.011 A ENDBRANCH 18 21 ENDBRANCH 17 19 BRANCH 17 27 ATOM 27 O LIG 1 0.792 -0.329 -0.017 0.00 0.00 -0.218 OA ATOM 28 H LIG 1 1.344 0.432 -0.253 0.00 0.00 +0.000 HD ENDBRANCH 17 27 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 4890 REMARK Name = DCSD005510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.853 -2.691 0.424 0.00 0.00 +0.103 C ATOM 2 C LIG 1 1.594 -3.775 1.150 0.00 0.00 +0.012 C ATOM 3 C LIG 1 0.624 -2.902 1.892 0.00 0.00 +0.012 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.226 -3.104 -0.499 0.00 0.00 +0.247 C ATOM 5 O LIG 1 -0.024 -3.951 -1.363 0.00 0.00 -0.273 OA ATOM 6 N LIG 1 -1.403 -2.415 -0.234 0.00 0.00 -0.179 N ATOM 7 H LIG 1 -1.384 -1.739 0.527 0.00 0.00 +0.000 HD BRANCH 6 8 ATOM 8 C LIG 1 -2.643 -2.539 -0.903 0.00 0.00 +0.073 A ATOM 9 C LIG 1 -2.778 -3.438 -1.962 0.00 0.00 +0.018 A ATOM 10 C LIG 1 -4.001 -3.560 -2.621 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.089 -2.784 -2.223 0.00 0.00 +0.058 A ATOM 12 CL LIG 1 -6.598 -2.936 -3.037 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -4.955 -1.886 -1.164 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -3.732 -1.763 -0.505 0.00 0.00 +0.018 A ENDBRANCH 6 8 ENDBRANCH 1 4 BRANCH 1 15 ATOM 15 C LIG 1 1.659 -1.460 0.032 0.00 0.00 +0.182 C BRANCH 15 17 ATOM 16 C LIG 1 3.601 -1.539 -1.546 0.00 0.00 -0.002 C ATOM 17 C LIG 1 2.279 -1.627 -1.326 0.00 0.00 +0.007 C BRANCH 16 19 ATOM 18 C LIG 1 3.589 -2.336 -3.899 0.00 0.00 +0.001 A ATOM 19 C LIG 1 4.254 -1.688 -2.858 0.00 0.00 -0.000 A ATOM 20 C LIG 1 5.537 -1.181 -3.058 0.00 0.00 +0.001 A ATOM 21 C LIG 1 6.157 -1.322 -4.300 0.00 0.00 +0.011 A ATOM 22 C LIG 1 5.492 -1.970 -5.341 0.00 0.00 +0.058 A ATOM 23 CL LIG 1 6.256 -2.144 -6.873 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 4.208 -2.477 -5.141 0.00 0.00 +0.011 A ENDBRANCH 16 19 ENDBRANCH 15 17 BRANCH 15 25 ATOM 25 O LIG 1 0.792 -0.329 -0.017 0.00 0.00 -0.218 OA ATOM 26 H LIG 1 1.344 0.432 -0.253 0.00 0.00 +0.000 HD ENDBRANCH 15 25 ENDBRANCH 1 15 TORSDOF 6 ENDMDL MODEL 4891 REMARK Name = DCSD005511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.853 -2.691 0.424 0.00 0.00 +0.103 C ATOM 2 C LIG 1 1.594 -3.775 1.150 0.00 0.00 +0.012 C ATOM 3 C LIG 1 0.624 -2.902 1.892 0.00 0.00 +0.012 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.226 -3.104 -0.499 0.00 0.00 +0.247 C ATOM 5 O LIG 1 -1.345 -2.607 -0.419 0.00 0.00 -0.273 OA ATOM 6 N LIG 1 0.220 -4.072 -1.389 0.00 0.00 -0.179 N ATOM 7 H LIG 1 1.190 -4.370 -1.305 0.00 0.00 +0.000 HD BRANCH 6 8 ATOM 8 C LIG 1 -0.521 -4.706 -2.414 0.00 0.00 +0.074 A ATOM 9 C LIG 1 -1.860 -4.372 -2.616 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -2.591 -4.997 -3.627 0.00 0.00 +0.038 A ATOM 11 C LIG 1 -1.982 -5.957 -4.436 0.00 0.00 +0.139 A ATOM 12 C LIG 1 -0.643 -6.291 -4.234 0.00 0.00 +0.038 A ATOM 13 C LIG 1 0.087 -5.666 -3.224 0.00 0.00 +0.020 A BRANCH 11 14 ATOM 14 O LIG 1 -2.696 -6.566 -5.421 0.00 0.00 -0.475 OA BRANCH 14 15 ATOM 15 C LIG 1 -1.974 -6.992 -6.576 0.00 0.00 +0.205 C ATOM 16 C LIG 1 -2.896 -6.953 -7.776 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 4 BRANCH 1 17 ATOM 17 C LIG 1 1.659 -1.460 0.032 0.00 0.00 +0.182 C BRANCH 17 19 ATOM 18 C LIG 1 3.516 -2.113 -1.514 0.00 0.00 -0.001 C ATOM 19 C LIG 1 2.279 -1.627 -1.326 0.00 0.00 +0.007 C BRANCH 18 22 ATOM 20 C LIG 1 4.945 -1.270 -4.872 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.332 -1.158 -3.624 0.00 0.00 +0.001 A ATOM 22 C LIG 1 4.169 -2.288 -2.822 0.00 0.00 +0.010 A ATOM 23 C LIG 1 4.619 -3.530 -3.269 0.00 0.00 +0.058 A ATOM 24 CL LIG 1 4.442 -4.963 -2.316 0.00 0.00 -0.082 Cl ATOM 25 C LIG 1 5.232 -3.643 -4.517 0.00 0.00 +0.011 A ATOM 26 C LIG 1 5.395 -2.513 -5.318 0.00 0.00 +0.001 A ENDBRANCH 18 22 ENDBRANCH 17 19 BRANCH 17 27 ATOM 27 O LIG 1 0.792 -0.329 -0.017 0.00 0.00 -0.218 OA ATOM 28 H LIG 1 1.344 0.432 -0.253 0.00 0.00 +0.000 HD ENDBRANCH 17 27 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 4892 REMARK Name = DCSD005512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.853 -2.691 0.424 0.00 0.00 +0.103 C ATOM 2 C LIG 1 1.594 -3.775 1.150 0.00 0.00 +0.012 C ATOM 3 C LIG 1 0.624 -2.902 1.892 0.00 0.00 +0.012 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.226 -3.104 -0.499 0.00 0.00 +0.247 C ATOM 5 O LIG 1 -0.024 -3.951 -1.363 0.00 0.00 -0.273 OA ATOM 6 N LIG 1 -1.403 -2.415 -0.234 0.00 0.00 -0.179 N ATOM 7 H LIG 1 -1.384 -1.739 0.527 0.00 0.00 +0.000 HD BRANCH 6 8 ATOM 8 C LIG 1 -2.643 -2.539 -0.903 0.00 0.00 +0.074 A ATOM 9 C LIG 1 -2.778 -3.437 -1.962 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -4.000 -3.560 -2.622 0.00 0.00 +0.038 A ATOM 11 C LIG 1 -5.089 -2.784 -2.223 0.00 0.00 +0.139 A ATOM 12 C LIG 1 -4.955 -1.885 -1.165 0.00 0.00 +0.038 A ATOM 13 C LIG 1 -3.732 -1.763 -0.505 0.00 0.00 +0.020 A BRANCH 11 14 ATOM 14 O LIG 1 -6.282 -2.904 -2.868 0.00 0.00 -0.475 OA BRANCH 14 15 ATOM 15 C LIG 1 -6.242 -3.268 -4.246 0.00 0.00 +0.205 C ATOM 16 C LIG 1 -7.444 -2.676 -4.949 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 4 BRANCH 1 17 ATOM 17 C LIG 1 1.659 -1.460 0.032 0.00 0.00 +0.182 C BRANCH 17 19 ATOM 18 C LIG 1 3.601 -1.539 -1.546 0.00 0.00 -0.002 C ATOM 19 C LIG 1 2.279 -1.627 -1.326 0.00 0.00 +0.007 C BRANCH 18 21 ATOM 20 C LIG 1 3.589 -2.336 -3.899 0.00 0.00 -0.000 A ATOM 21 C LIG 1 4.254 -1.688 -2.858 0.00 0.00 -0.000 A ATOM 22 C LIG 1 5.537 -1.180 -3.059 0.00 0.00 -0.000 A ATOM 23 C LIG 1 6.156 -1.320 -4.301 0.00 0.00 -0.004 A ATOM 24 C LIG 1 5.491 -1.969 -5.342 0.00 0.00 -0.022 A ATOM 25 C LIG 1 6.153 -2.121 -6.670 0.00 0.00 +0.031 C ATOM 26 C LIG 1 4.208 -2.477 -5.141 0.00 0.00 -0.004 A ENDBRANCH 18 21 ENDBRANCH 17 19 BRANCH 17 27 ATOM 27 O LIG 1 0.792 -0.329 -0.017 0.00 0.00 -0.218 OA ATOM 28 H LIG 1 1.344 0.432 -0.253 0.00 0.00 +0.000 HD ENDBRANCH 17 27 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 4893 REMARK Name = DCSD005513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.853 -2.691 0.424 0.00 0.00 +0.103 C ATOM 2 C LIG 1 1.594 -3.775 1.150 0.00 0.00 +0.012 C ATOM 3 C LIG 1 0.624 -2.902 1.892 0.00 0.00 +0.012 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.226 -3.104 -0.499 0.00 0.00 +0.247 C ATOM 5 O LIG 1 -1.345 -2.607 -0.419 0.00 0.00 -0.273 OA ATOM 6 N LIG 1 0.220 -4.072 -1.389 0.00 0.00 -0.179 N ATOM 7 H LIG 1 1.190 -4.370 -1.305 0.00 0.00 +0.000 HD BRANCH 6 8 ATOM 8 C LIG 1 -0.521 -4.706 -2.414 0.00 0.00 +0.074 A ATOM 9 C LIG 1 -1.860 -4.372 -2.616 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -2.591 -4.997 -3.627 0.00 0.00 +0.038 A ATOM 11 C LIG 1 -1.982 -5.957 -4.436 0.00 0.00 +0.139 A ATOM 12 C LIG 1 -0.643 -6.291 -4.234 0.00 0.00 +0.038 A ATOM 13 C LIG 1 0.087 -5.666 -3.224 0.00 0.00 +0.020 A BRANCH 11 14 ATOM 14 O LIG 1 -2.696 -6.566 -5.421 0.00 0.00 -0.475 OA BRANCH 14 15 ATOM 15 C LIG 1 -1.974 -6.992 -6.576 0.00 0.00 +0.205 C ATOM 16 C LIG 1 -2.896 -6.953 -7.776 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 4 BRANCH 1 17 ATOM 17 C LIG 1 1.659 -1.460 0.032 0.00 0.00 +0.182 C BRANCH 17 19 ATOM 18 C LIG 1 3.601 -1.539 -1.546 0.00 0.00 -0.002 C ATOM 19 C LIG 1 2.279 -1.627 -1.326 0.00 0.00 +0.007 C BRANCH 18 24 ATOM 20 C LIG 1 6.155 -1.321 -4.302 0.00 0.00 +0.003 A ATOM 21 C LIG 1 5.490 -1.969 -5.342 0.00 0.00 +0.037 A ATOM 22 C LIG 1 4.207 -2.476 -5.141 0.00 0.00 +0.139 A ATOM 23 C LIG 1 3.588 -2.336 -3.898 0.00 0.00 +0.037 A ATOM 24 C LIG 1 4.254 -1.688 -2.858 0.00 0.00 +0.003 A ATOM 25 C LIG 1 5.537 -1.180 -3.059 0.00 0.00 +0.000 A BRANCH 22 26 ATOM 26 O LIG 1 3.558 -3.109 -6.156 0.00 0.00 -0.471 OA ATOM 27 C LIG 1 2.248 -3.603 -5.881 0.00 0.00 +0.253 C ENDBRANCH 22 26 ENDBRANCH 18 24 ENDBRANCH 17 19 BRANCH 17 28 ATOM 28 O LIG 1 0.792 -0.329 -0.017 0.00 0.00 -0.218 OA ATOM 29 H LIG 1 1.344 0.432 -0.253 0.00 0.00 +0.000 HD ENDBRANCH 17 28 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 4894 REMARK Name = DCSD005514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.853 -2.691 0.424 0.00 0.00 +0.103 C ATOM 2 C LIG 1 1.594 -3.775 1.150 0.00 0.00 +0.012 C ATOM 3 C LIG 1 0.624 -2.902 1.892 0.00 0.00 +0.012 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.226 -3.104 -0.499 0.00 0.00 +0.247 C ATOM 5 O LIG 1 -0.024 -3.951 -1.363 0.00 0.00 -0.273 OA ATOM 6 N LIG 1 -1.403 -2.415 -0.234 0.00 0.00 -0.179 N ATOM 7 H LIG 1 -1.384 -1.739 0.527 0.00 0.00 +0.000 HD BRANCH 6 8 ATOM 8 C LIG 1 -2.643 -2.539 -0.903 0.00 0.00 +0.074 A ATOM 9 C LIG 1 -2.778 -3.437 -1.962 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -4.000 -3.560 -2.622 0.00 0.00 +0.038 A ATOM 11 C LIG 1 -5.089 -2.784 -2.223 0.00 0.00 +0.139 A ATOM 12 C LIG 1 -4.955 -1.885 -1.165 0.00 0.00 +0.038 A ATOM 13 C LIG 1 -3.732 -1.763 -0.505 0.00 0.00 +0.020 A BRANCH 11 14 ATOM 14 O LIG 1 -6.282 -2.904 -2.868 0.00 0.00 -0.475 OA BRANCH 14 15 ATOM 15 C LIG 1 -6.242 -3.268 -4.246 0.00 0.00 +0.205 C ATOM 16 C LIG 1 -7.444 -2.676 -4.949 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 4 BRANCH 1 17 ATOM 17 C LIG 1 1.659 -1.460 0.032 0.00 0.00 +0.182 C BRANCH 17 19 ATOM 18 C LIG 1 3.601 -1.539 -1.546 0.00 0.00 +0.035 C ATOM 19 C LIG 1 2.279 -1.627 -1.326 0.00 0.00 +0.010 C BRANCH 18 23 ATOM 20 C LIG 1 5.728 -1.808 -4.528 0.00 0.00 +0.044 A ATOM 21 C LIG 1 4.455 -2.031 -5.000 0.00 0.00 +0.180 A ATOM 22 O LIG 1 3.551 -1.960 -3.989 0.00 0.00 -0.450 OA ATOM 23 C LIG 1 4.254 -1.688 -2.858 0.00 0.00 +0.145 A ATOM 24 C LIG 1 5.597 -1.585 -3.136 0.00 0.00 +0.041 A ENDBRANCH 18 23 ENDBRANCH 17 19 BRANCH 17 25 ATOM 25 O LIG 1 0.792 -0.329 -0.017 0.00 0.00 -0.218 OA ATOM 26 H LIG 1 1.344 0.432 -0.253 0.00 0.00 +0.000 HD ENDBRANCH 17 25 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 4895 REMARK Name = DCSD005515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.659 -1.460 0.032 0.00 0.00 +0.182 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.853 -2.691 0.424 0.00 0.00 +0.102 C ATOM 3 C LIG 1 0.734 -3.773 -0.609 0.00 0.00 +0.012 C ATOM 4 C LIG 1 1.620 -3.970 0.586 0.00 0.00 +0.012 C BRANCH 2 5 ATOM 5 C LIG 1 -0.304 -2.474 1.319 0.00 0.00 +0.243 C ATOM 6 O LIG 1 -1.421 -2.323 0.837 0.00 0.00 -0.273 OA ATOM 7 N LIG 1 0.018 -2.462 2.662 0.00 0.00 -0.203 N ATOM 8 H LIG 1 0.988 -2.600 2.928 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.960 -2.264 3.708 0.00 0.00 +0.139 C ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 11 ATOM 10 C LIG 1 1.012 0.058 -1.851 0.00 0.00 +0.035 C ATOM 11 C LIG 1 0.786 -0.425 -0.619 0.00 0.00 +0.010 C BRANCH 10 15 ATOM 12 C LIG 1 -0.656 2.546 -3.978 0.00 0.00 +0.044 A ATOM 13 C LIG 1 -1.425 2.506 -2.838 0.00 0.00 +0.180 A ATOM 14 O LIG 1 -0.916 1.614 -1.949 0.00 0.00 -0.450 OA ATOM 15 C LIG 1 0.191 1.077 -2.527 0.00 0.00 +0.145 A ATOM 16 C LIG 1 0.393 1.617 -3.776 0.00 0.00 +0.041 A ENDBRANCH 10 15 ENDBRANCH 1 11 BRANCH 1 17 ATOM 17 O LIG 1 2.229 -0.881 1.202 0.00 0.00 -0.218 OA ATOM 18 H LIG 1 2.745 -0.114 0.909 0.00 0.00 +0.000 HD ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 4896 REMARK Name = DCSD005516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.853 -2.691 0.424 0.00 0.00 +0.103 C ATOM 2 C LIG 1 1.594 -3.775 1.150 0.00 0.00 +0.012 C ATOM 3 C LIG 1 0.624 -2.902 1.892 0.00 0.00 +0.012 C ENDROOT BRANCH 1 6 ATOM 4 N LIG 1 -1.403 -2.415 -0.234 0.00 0.00 -0.179 N ATOM 5 H LIG 1 -1.384 -1.739 0.527 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -0.226 -3.104 -0.499 0.00 0.00 +0.247 C ATOM 7 O LIG 1 -0.024 -3.951 -1.363 0.00 0.00 -0.273 OA BRANCH 4 11 ATOM 8 C LIG 1 -5.089 -2.784 -2.223 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -4.001 -3.560 -2.622 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -2.778 -3.437 -1.962 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -2.643 -2.539 -0.903 0.00 0.00 +0.073 A ATOM 12 C LIG 1 -3.732 -1.763 -0.504 0.00 0.00 +0.017 A ATOM 13 C LIG 1 -4.955 -1.885 -1.164 0.00 0.00 +0.001 A ENDBRANCH 4 11 ENDBRANCH 1 6 BRANCH 1 14 ATOM 14 C LIG 1 1.659 -1.460 0.032 0.00 0.00 +0.182 C BRANCH 14 15 ATOM 15 O LIG 1 0.792 -0.329 -0.017 0.00 0.00 -0.218 OA ATOM 16 H LIG 1 1.344 0.432 -0.253 0.00 0.00 +0.000 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 2.279 -1.627 -1.326 0.00 0.00 +0.007 C ATOM 18 C LIG 1 3.601 -1.539 -1.546 0.00 0.00 -0.002 C BRANCH 18 19 ATOM 19 C LIG 1 4.254 -1.688 -2.858 0.00 0.00 -0.000 A ATOM 20 C LIG 1 5.537 -1.180 -3.059 0.00 0.00 -0.000 A ATOM 21 C LIG 1 6.156 -1.320 -4.301 0.00 0.00 -0.004 A ATOM 22 C LIG 1 5.491 -1.969 -5.342 0.00 0.00 -0.022 A ATOM 23 C LIG 1 6.153 -2.121 -6.670 0.00 0.00 +0.031 C ATOM 24 C LIG 1 4.208 -2.477 -5.141 0.00 0.00 -0.004 A ATOM 25 C LIG 1 3.589 -2.336 -3.899 0.00 0.00 -0.000 A ENDBRANCH 18 19 ENDBRANCH 14 17 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 4897 REMARK Name = DCSD005517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.853 -2.691 0.424 0.00 0.00 +0.103 C ATOM 2 C LIG 1 1.594 -3.775 1.150 0.00 0.00 +0.012 C ATOM 3 C LIG 1 0.624 -2.902 1.892 0.00 0.00 +0.012 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.226 -3.104 -0.499 0.00 0.00 +0.247 C ATOM 5 O LIG 1 -1.345 -2.607 -0.419 0.00 0.00 -0.273 OA ATOM 6 N LIG 1 0.220 -4.072 -1.389 0.00 0.00 -0.179 N ATOM 7 H LIG 1 1.190 -4.370 -1.305 0.00 0.00 +0.000 HD BRANCH 6 8 ATOM 8 C LIG 1 -0.521 -4.706 -2.414 0.00 0.00 +0.069 A ATOM 9 C LIG 1 0.069 -5.668 -3.234 0.00 0.00 -0.007 A ATOM 10 C LIG 1 1.501 -6.059 -3.059 0.00 0.00 +0.032 C ATOM 11 C LIG 1 -0.678 -6.282 -4.239 0.00 0.00 -0.007 A ATOM 12 C LIG 1 -2.016 -5.934 -4.425 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -2.814 -6.589 -5.501 0.00 0.00 +0.031 C ATOM 14 C LIG 1 -2.606 -4.972 -3.606 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -1.859 -4.358 -2.600 0.00 0.00 +0.016 A ENDBRANCH 6 8 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 C LIG 1 1.659 -1.460 0.032 0.00 0.00 +0.182 C BRANCH 16 18 ATOM 17 C LIG 1 3.516 -2.113 -1.514 0.00 0.00 -0.002 C ATOM 18 C LIG 1 2.279 -1.627 -1.326 0.00 0.00 +0.007 C BRANCH 17 20 ATOM 19 C LIG 1 3.400 -2.345 -3.984 0.00 0.00 +0.003 A ATOM 20 C LIG 1 4.169 -2.288 -2.822 0.00 0.00 -0.000 A ATOM 21 C LIG 1 5.558 -2.396 -2.900 0.00 0.00 +0.003 A ATOM 22 C LIG 1 6.176 -2.562 -4.139 0.00 0.00 +0.037 A ATOM 23 C LIG 1 5.407 -2.619 -5.301 0.00 0.00 +0.139 A ATOM 24 C LIG 1 4.018 -2.510 -5.223 0.00 0.00 +0.037 A BRANCH 23 25 ATOM 25 O LIG 1 6.010 -2.780 -6.510 0.00 0.00 -0.471 OA ATOM 26 C LIG 1 5.163 -2.830 -7.657 0.00 0.00 +0.253 C ENDBRANCH 23 25 ENDBRANCH 17 20 ENDBRANCH 16 18 BRANCH 16 27 ATOM 27 O LIG 1 0.792 -0.329 -0.017 0.00 0.00 -0.218 OA ATOM 28 H LIG 1 1.344 0.432 -0.253 0.00 0.00 +0.000 HD ENDBRANCH 16 27 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 4898 REMARK Name = DCSD005518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.440 -2.351 -0.836 0.00 0.00 +0.103 C ATOM 2 C LIG 1 -0.355 -3.685 -0.153 0.00 0.00 +0.012 C ATOM 3 C LIG 1 -1.437 -3.425 -1.161 0.00 0.00 +0.012 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 0.584 -2.042 -1.856 0.00 0.00 +0.247 C ATOM 5 O LIG 1 1.778 -2.168 -1.606 0.00 0.00 -0.273 OA ATOM 6 N LIG 1 -0.003 -1.616 -3.041 0.00 0.00 -0.176 N ATOM 7 H LIG 1 -1.019 -1.569 -3.065 0.00 0.00 +0.000 HD BRANCH 6 8 ATOM 8 C LIG 1 0.651 -1.233 -4.236 0.00 0.00 +0.107 A ATOM 9 C LIG 1 -0.084 -0.824 -5.349 0.00 0.00 +0.154 A ATOM 10 C LIG 1 0.574 -0.449 -6.520 0.00 0.00 +0.038 A ATOM 11 C LIG 1 1.967 -0.482 -6.578 0.00 0.00 +0.003 A ATOM 12 C LIG 1 2.702 -0.890 -5.465 0.00 0.00 +0.002 A ATOM 13 C LIG 1 2.044 -1.266 -4.294 0.00 0.00 +0.020 A BRANCH 9 14 ATOM 14 O LIG 1 -1.446 -0.784 -5.313 0.00 0.00 -0.470 OA ATOM 15 C LIG 1 -2.139 -1.966 -5.707 0.00 0.00 +0.253 C ENDBRANCH 9 14 ENDBRANCH 6 8 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 C LIG 1 -0.939 -1.203 -0.006 0.00 0.00 +0.182 C BRANCH 16 18 ATOM 17 C LIG 1 -2.808 0.044 -1.121 0.00 0.00 -0.002 C ATOM 18 C LIG 1 -1.508 -0.069 -0.812 0.00 0.00 +0.007 C BRANCH 17 20 ATOM 19 C LIG 1 -4.649 1.245 -2.202 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -3.345 1.140 -1.898 0.00 0.00 -0.000 C BRANCH 19 24 ATOM 21 C LIG 1 -6.385 4.418 -4.459 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.187 3.628 -3.634 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.618 2.590 -2.896 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.248 2.341 -2.982 0.00 0.00 -0.000 A ATOM 25 C LIG 1 -4.447 3.131 -3.807 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.015 4.169 -4.545 0.00 0.00 +0.000 A ENDBRANCH 19 24 ENDBRANCH 17 20 ENDBRANCH 16 18 BRANCH 16 27 ATOM 27 O LIG 1 0.142 -0.679 0.766 0.00 0.00 -0.218 OA ATOM 28 H LIG 1 -0.235 0.012 1.330 0.00 0.00 +0.000 HD ENDBRANCH 16 27 ENDBRANCH 1 16 TORSDOF 8 ENDMDL MODEL 4899 REMARK Name = DCSD005519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.659 -1.460 0.032 0.00 0.00 +0.182 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.833 -2.635 0.539 0.00 0.00 +0.102 C ATOM 3 C LIG 1 0.609 -3.763 -0.425 0.00 0.00 +0.012 C ATOM 4 C LIG 1 1.561 -3.934 0.722 0.00 0.00 +0.012 C BRANCH 2 5 ATOM 5 C LIG 1 -0.255 -2.324 1.490 0.00 0.00 +0.243 C ATOM 6 O LIG 1 -1.394 -2.154 1.070 0.00 0.00 -0.273 OA ATOM 7 N LIG 1 0.152 -2.257 2.809 0.00 0.00 -0.203 N ATOM 8 H LIG 1 1.131 -2.420 3.021 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.749 -1.965 3.900 0.00 0.00 +0.139 C ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 11 ATOM 10 C LIG 1 0.951 -0.015 -1.887 0.00 0.00 -0.002 C ATOM 11 C LIG 1 0.786 -0.425 -0.619 0.00 0.00 +0.007 C BRANCH 10 13 ATOM 12 C LIG 1 -1.139 1.314 -2.071 0.00 0.00 +0.003 A ATOM 13 C LIG 1 0.128 1.000 -2.565 0.00 0.00 -0.000 A ATOM 14 C LIG 1 0.614 1.648 -3.701 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -0.166 2.610 -4.343 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -1.432 2.924 -3.849 0.00 0.00 +0.139 A ATOM 17 C LIG 1 -1.919 2.276 -2.713 0.00 0.00 +0.037 A BRANCH 16 18 ATOM 18 O LIG 1 -2.193 3.863 -4.475 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 -3.478 4.135 -3.917 0.00 0.00 +0.253 C ENDBRANCH 16 18 ENDBRANCH 10 13 ENDBRANCH 1 11 BRANCH 1 20 ATOM 20 O LIG 1 2.324 -0.846 1.132 0.00 0.00 -0.218 OA ATOM 21 H LIG 1 2.848 -0.117 0.766 0.00 0.00 +0.000 HD ENDBRANCH 1 20 TORSDOF 6 ENDMDL MODEL 4900 REMARK Name = DCSD005520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.061 C BRANCH 14 19 ATOM 15 C LIG 1 -7.254 0.650 6.971 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -7.135 1.691 7.878 0.00 0.00 +0.099 A ATOM 17 N LIG 1 -5.954 2.195 8.301 0.00 0.00 -0.243 NA ATOM 18 C LIG 1 -4.840 1.625 7.788 0.00 0.00 +0.095 A ATOM 19 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.001 A ATOM 20 C LIG 1 -6.086 0.091 6.466 0.00 0.00 -0.001 A ENDBRANCH 14 19 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 4901 REMARK Name = DCSD005521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.830 -0.605 0.390 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.272 -0.127 0.696 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.140 -0.064 -0.109 0.00 0.00 -0.017 A ATOM 4 C LIG 1 2.225 0.499 -1.377 0.00 0.00 +0.017 A ATOM 5 C LIG 1 3.456 0.983 -1.791 0.00 0.00 +0.099 A ATOM 6 N LIG 1 4.578 0.940 -1.038 0.00 0.00 -0.242 NA ATOM 7 C LIG 1 4.456 0.385 0.189 0.00 0.00 +0.099 A ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 CA LIG 1 0.627 -2.081 0.047 0.00 0.00 +0.199 C BRANCH 8 9 ATOM 9 N LIG 1 -0.668 -2.535 0.618 0.00 0.00 -0.120 NA ATOM 10 H1 LIG 1 -1.086 -3.321 0.197 0.00 0.00 +0.000 HD ATOM 11 H2 LIG 1 -0.922 -2.160 1.492 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 0.495 -2.428 -1.442 0.00 0.00 +0.382 C ATOM 13 OXT LIG 1 1.282 -3.312 -1.882 0.00 0.00 -0.244 OA ATOM 14 O LIG 1 -0.395 -1.772 -2.057 0.00 0.00 -0.244 OA ENDBRANCH 8 12 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 4902 REMARK Name = DCSD005522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 -4.817 1.629 7.790 0.00 0.00 +0.017 A ATOM 16 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.017 A ATOM 17 C LIG 1 -6.076 0.076 6.454 0.00 0.00 +0.017 A ATOM 18 C LIG 1 -7.228 0.648 6.970 0.00 0.00 +0.099 A ATOM 19 N LIG 1 -7.233 1.667 7.859 0.00 0.00 -0.242 NA ATOM 20 C LIG 1 -6.025 2.132 8.246 0.00 0.00 +0.099 A ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 4903 REMARK Name = DCSD005523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.059 2.699 -0.620 0.00 0.00 -0.434 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.321 1.642 -1.082 0.00 0.00 +0.405 C ATOM 3 O LIG 1 -0.091 1.552 -2.237 0.00 0.00 -0.226 OA ATOM 4 N LIG 1 0.094 0.693 -0.097 0.00 0.00 -0.239 N ATOM 5 C LIG 1 0.718 0.761 1.225 0.00 0.00 +0.079 C ATOM 6 C LIG 1 0.756 -0.708 1.664 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.546 -1.268 1.078 0.00 0.00 +0.033 C ATOM 8 C LIG 1 0.930 -0.926 3.163 0.00 0.00 +0.002 C ATOM 9 C LIG 1 0.081 0.003 4.024 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.270 1.461 3.620 0.00 0.00 +0.002 C ATOM 11 C LIG 1 -0.093 1.671 2.156 0.00 0.00 +0.020 C ATOM 12 C LIG 1 -0.661 -0.550 -0.269 0.00 0.00 +0.181 C BRANCH 12 13 ATOM 13 C LIG 1 -2.135 -0.323 -0.531 0.00 0.00 +0.383 C ATOM 14 O LIG 1 -2.566 -0.826 -1.606 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 -2.745 0.337 0.356 0.00 0.00 -0.244 OA ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 1.341 3.732 -1.570 0.00 0.00 +0.219 C BRANCH 16 21 ATOM 17 C LIG 1 0.473 6.441 2.680 0.00 0.00 +0.000 A ATOM 18 C LIG 1 1.699 5.769 2.675 0.00 0.00 -0.000 A ATOM 19 C LIG 1 2.173 5.275 1.470 0.00 0.00 -0.004 A ATOM 20 C LIG 1 1.433 5.451 0.279 0.00 0.00 -0.015 A ATOM 21 C LIG 1 2.159 4.813 -0.896 0.00 0.00 +0.088 C ATOM 22 C LIG 1 3.410 4.268 -0.222 0.00 0.00 -0.015 A ATOM 23 C LIG 1 4.461 3.570 -0.796 0.00 0.00 -0.004 A ATOM 24 C LIG 1 5.506 3.157 0.032 0.00 0.00 -0.000 A ATOM 25 C LIG 1 5.489 3.439 1.408 0.00 0.00 +0.000 A ATOM 26 C LIG 1 4.424 4.138 1.984 0.00 0.00 -0.000 A ATOM 27 C LIG 1 0.215 6.111 0.281 0.00 0.00 -0.004 A ATOM 28 C LIG 1 3.386 4.549 1.163 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.262 6.609 1.495 0.00 0.00 -0.000 A ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 4 ENDMDL MODEL 4904 REMARK Name = DCSD005524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.808 -2.719 -2.737 0.00 0.00 +0.421 C ATOM 2 O LIG 1 3.190 -1.861 -3.525 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 2.745 -2.576 -1.362 0.00 0.00 -0.169 N ATOM 4 H LIG 1 2.408 -3.366 -0.814 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 2.377 -3.965 -3.096 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 2.390 -4.250 -4.500 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 0.966 -8.247 -5.131 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.068 -7.180 -5.123 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.531 -5.880 -4.918 0.00 0.00 -0.001 A ATOM 10 C LIG 1 1.893 -5.648 -4.721 0.00 0.00 +0.021 A ATOM 11 C LIG 1 2.791 -6.715 -4.728 0.00 0.00 -0.001 A ATOM 12 C LIG 1 2.327 -8.015 -4.933 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 C LIG 1 3.127 -1.382 -0.661 0.00 0.00 +0.119 C BRANCH 13 14 ATOM 14 C LIG 1 4.602 -1.385 -0.266 0.00 0.00 +0.035 C BRANCH 14 15 ATOM 15 C LIG 1 4.984 -2.527 0.674 0.00 0.00 +0.116 C BRANCH 15 16 ATOM 16 C LIG 1 6.443 -2.563 1.141 0.00 0.00 +0.365 C ATOM 17 O LIG 1 7.173 -1.602 0.772 0.00 0.00 -0.246 OA ATOM 18 O LIG 1 6.743 -3.577 1.835 0.00 0.00 -0.246 OA ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 4905 REMARK Name = DCSD005527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.019 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.096 A ATOM 5 CL LIG 1 1.772 -1.119 4.400 0.00 0.00 -0.079 Cl ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.206 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.043 A ENDROOT BRANCH 6 8 ATOM 8 O LIG 1 -0.303 0.083 2.586 0.00 0.00 -0.286 OA ATOM 9 H LIG 1 -0.923 0.445 1.935 0.00 0.00 +0.000 HD ENDBRANCH 6 8 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.243 -0.113 0.00 0.00 +0.057 C BRANCH 10 11 ATOM 11 CA LIG 1 3.861 -3.726 -0.444 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 N LIG 1 5.038 -4.234 -1.196 0.00 0.00 -0.120 NA ATOM 13 H1 LIG 1 5.198 -5.205 -1.165 0.00 0.00 +0.000 HD ATOM 14 H2 LIG 1 5.459 -3.612 -1.834 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 3.765 -4.686 0.749 0.00 0.00 +0.382 C ATOM 16 OXT LIG 1 2.739 -5.419 0.794 0.00 0.00 -0.244 OA ATOM 17 O LIG 1 4.737 -4.619 1.556 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 5 ENDMDL MODEL 4906 REMARK Name = DCSD005528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 3.374 -3.462 -2.415 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.148 -2.702 -1.912 0.00 0.00 +0.029 C ATOM 3 C LIG 1 2.175 -1.247 -2.399 0.00 0.00 +0.002 C ATOM 4 C LIG 1 0.987 -0.452 -1.865 0.00 0.00 +0.000 C ATOM 5 C LIG 1 0.899 -0.523 -0.343 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.874 -1.967 0.150 0.00 0.00 +0.000 C ATOM 7 C LIG 1 2.062 -2.765 -0.381 0.00 0.00 +0.002 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 3.791 -3.096 -3.847 0.00 0.00 +0.382 C ATOM 9 OXT LIG 1 4.960 -2.619 -3.940 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 2.941 -3.304 -4.756 0.00 0.00 -0.244 OA ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 N LIG 1 3.150 -4.883 -2.287 0.00 0.00 -0.121 NA ATOM 12 H1 LIG 1 3.709 -5.514 -2.834 0.00 0.00 +0.000 HD ATOM 13 H2 LIG 1 2.596 -5.220 -1.520 0.00 0.00 +0.000 HD ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 4907 REMARK Name = DCSD005529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 4.459 -1.167 -5.025 0.00 0.00 -0.433 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.916 -1.465 -3.800 0.00 0.00 +0.422 C ATOM 3 O LIG 1 3.517 -0.622 -3.003 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 3.888 -2.830 -3.608 0.00 0.00 -0.159 N ATOM 5 H LIG 1 4.250 -3.425 -4.347 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 CA LIG 1 3.374 -3.462 -2.415 0.00 0.00 +0.201 C BRANCH 6 7 ATOM 7 C LIG 1 4.161 -4.739 -2.124 0.00 0.00 +0.031 C ATOM 8 C LIG 1 3.689 -5.379 -0.811 0.00 0.00 +0.002 C ATOM 9 C LIG 1 4.498 -6.629 -0.471 0.00 0.00 +0.000 C ATOM 10 C LIG 1 5.995 -6.338 -0.437 0.00 0.00 +0.000 C ATOM 11 C LIG 1 6.473 -5.700 -1.738 0.00 0.00 +0.000 C ATOM 12 C LIG 1 5.668 -4.449 -2.080 0.00 0.00 +0.002 C ENDBRANCH 6 7 BRANCH 6 13 ATOM 13 C LIG 1 1.854 -3.670 -2.517 0.00 0.00 +0.384 C ATOM 14 OXT LIG 1 1.178 -3.011 -1.673 0.00 0.00 -0.244 OA ATOM 15 O LIG 1 1.452 -4.462 -3.414 0.00 0.00 -0.244 OA ENDBRANCH 6 13 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 4.550 0.207 -5.358 0.00 0.00 +0.219 C BRANCH 16 21 ATOM 17 C LIG 1 3.292 -1.903 -9.864 0.00 0.00 +0.000 A ATOM 18 C LIG 1 4.619 -2.125 -9.487 0.00 0.00 -0.000 A ATOM 19 C LIG 1 5.149 -1.357 -8.463 0.00 0.00 -0.004 A ATOM 20 C LIG 1 4.362 -0.377 -7.818 0.00 0.00 -0.015 A ATOM 21 C LIG 1 5.173 0.332 -6.742 0.00 0.00 +0.088 C ATOM 22 C LIG 1 6.513 -0.382 -6.850 0.00 0.00 -0.015 A ATOM 23 C LIG 1 7.666 -0.161 -6.115 0.00 0.00 -0.004 A ATOM 24 C LIG 1 8.789 -0.940 -6.402 0.00 0.00 -0.000 A ATOM 25 C LIG 1 8.747 -1.917 -7.411 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.583 -2.133 -8.154 0.00 0.00 -0.000 A ATOM 27 C LIG 1 3.048 -0.149 -8.193 0.00 0.00 -0.004 A ATOM 28 C LIG 1 6.469 -1.360 -7.870 0.00 0.00 -0.004 A ATOM 29 C LIG 1 2.514 -0.924 -9.224 0.00 0.00 -0.000 A ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 6 ENDMDL MODEL 4908 REMARK Name = DCSD005530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.019 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.068 A ATOM 5 CL LIG 1 1.804 -1.137 4.404 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.068 A ATOM 7 CL LIG 1 -0.599 0.243 2.731 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.012 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.074 -2.243 -0.113 0.00 0.00 +0.057 C BRANCH 9 10 ATOM 10 CA LIG 1 3.861 -3.725 -0.445 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 N LIG 1 5.037 -4.234 -1.198 0.00 0.00 -0.120 NA ATOM 12 H1 LIG 1 5.197 -5.205 -1.167 0.00 0.00 +0.000 HD ATOM 13 H2 LIG 1 5.458 -3.612 -1.836 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 3.765 -4.686 0.748 0.00 0.00 +0.382 C ATOM 15 OXT LIG 1 2.739 -5.420 0.793 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 4.738 -4.620 1.554 0.00 0.00 -0.244 OA ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 4909 REMARK Name = DCSD005531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.091 -4.146 -0.401 0.00 0.00 +0.057 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.940 -4.207 -2.770 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.859 -4.262 -1.890 0.00 0.00 -0.019 A ATOM 4 C LIG 1 1.565 -4.425 -2.385 0.00 0.00 +0.008 A ATOM 5 C LIG 1 1.352 -4.532 -3.759 0.00 0.00 +0.068 A ATOM 6 CL LIG 1 -0.275 -4.733 -4.311 0.00 0.00 -0.081 Cl ATOM 7 C LIG 1 2.433 -4.477 -4.639 0.00 0.00 +0.068 A ATOM 8 CL LIG 1 2.234 -4.603 -6.351 0.00 0.00 -0.081 Cl ATOM 9 C LIG 1 3.727 -4.314 -4.144 0.00 0.00 +0.012 A ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C LIG 1 3.049 -2.710 0.145 0.00 0.00 +0.194 C BRANCH 10 11 ATOM 11 N LIG 1 4.109 -1.899 -0.397 0.00 0.00 -0.121 NA ATOM 12 H LIG 1 4.010 -0.898 -0.390 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 5.002 -2.323 -0.583 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 1.681 -2.069 -0.046 0.00 0.00 +0.335 C ATOM 15 O LIG 1 1.518 -1.036 -0.688 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 0.694 -2.763 0.588 0.00 0.00 -0.443 OA ATOM 17 C LIG 1 -0.623 -2.215 0.474 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 4910 REMARK Name = DCSD005533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.019 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.069 A ATOM 5 I LIG 1 1.784 -1.136 4.764 0.00 0.00 -0.039 I ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.201 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.042 A ENDROOT BRANCH 6 8 ATOM 8 O LIG 1 -0.308 0.086 2.575 0.00 0.00 -0.286 OA ATOM 9 H LIG 1 -0.922 0.446 1.916 0.00 0.00 +0.000 HD ENDBRANCH 6 8 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.243 -0.113 0.00 0.00 +0.057 C BRANCH 10 11 ATOM 11 CA LIG 1 3.861 -3.725 -0.445 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 N LIG 1 5.038 -4.233 -1.198 0.00 0.00 -0.120 NA ATOM 13 H1 LIG 1 5.198 -5.205 -1.167 0.00 0.00 +0.000 HD ATOM 14 H2 LIG 1 5.458 -3.611 -1.835 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 3.766 -4.686 0.748 0.00 0.00 +0.382 C ATOM 16 OXT LIG 1 2.740 -5.420 0.793 0.00 0.00 -0.244 OA ATOM 17 O LIG 1 4.738 -4.619 1.555 0.00 0.00 -0.244 OA ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 5 ENDMDL MODEL 4911 REMARK Name = DCSD005535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.745 -2.576 -1.362 0.00 0.00 -0.169 N ATOM 2 H LIG 1 2.408 -3.366 -0.814 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.808 -2.719 -2.737 0.00 0.00 +0.421 C ATOM 4 O LIG 1 3.190 -1.861 -3.525 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 3.127 -1.382 -0.661 0.00 0.00 +0.119 C BRANCH 5 6 ATOM 6 C LIG 1 4.602 -1.385 -0.266 0.00 0.00 +0.035 C BRANCH 6 7 ATOM 7 C LIG 1 4.984 -2.527 0.674 0.00 0.00 +0.116 C BRANCH 7 8 ATOM 8 C LIG 1 6.443 -2.563 1.141 0.00 0.00 +0.365 C ATOM 9 O LIG 1 7.173 -1.602 0.772 0.00 0.00 -0.246 OA ATOM 10 O LIG 1 6.743 -3.577 1.835 0.00 0.00 -0.246 OA ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 11 ATOM 11 O LIG 1 2.377 -3.965 -3.096 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 2.390 -4.250 -4.500 0.00 0.00 +0.138 C ATOM 13 C LIG 1 1.465 -3.259 -5.205 0.00 0.00 +0.044 C ATOM 14 C LIG 1 1.886 -5.679 -4.684 0.00 0.00 +0.044 C ATOM 15 C LIG 1 3.824 -4.115 -5.010 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 6 ENDMDL MODEL 4912 REMARK Name = DCSD005536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 6 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 9 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.158 N ATOM 19 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 CA LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.212 C BRANCH 20 21 ATOM 21 C LIG 1 -5.120 -9.510 1.000 0.00 0.00 +0.385 C ATOM 22 OXT LIG 1 -4.872 -10.742 1.154 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -5.982 -8.792 1.576 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -4.975 -8.151 -1.201 0.00 0.00 +0.143 C BRANCH 24 25 ATOM 25 C LIG 1 -5.760 -9.144 -2.031 0.00 0.00 +0.320 C ATOM 26 O LIG 1 -5.483 -10.328 -2.163 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -6.809 -8.497 -2.620 0.00 0.00 -0.444 OA ATOM 28 C LIG 1 -7.639 -9.306 -3.459 0.00 0.00 +0.256 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 4913 REMARK Name = DCSD005537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.860 -0.692 4.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.597 0.546 5.096 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.399 1.486 5.859 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.391 -0.219 4.539 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.730 0.131 4.893 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.994 1.565 4.437 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.664 -0.842 4.177 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.880 0.004 6.408 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.964 0.546 3.831 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 -4.314 1.618 3.263 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -4.241 -0.650 3.523 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -3.572 -0.002 6.349 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 -4.814 1.632 7.794 0.00 0.00 -0.001 A ATOM 16 C LIG 1 -4.852 0.582 6.877 0.00 0.00 -0.020 A ATOM 17 C LIG 1 -6.079 0.072 6.450 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -7.267 0.613 6.941 0.00 0.00 +0.037 A ATOM 19 C LIG 1 -7.229 1.663 7.858 0.00 0.00 +0.139 A ATOM 20 C LIG 1 -6.002 2.173 8.285 0.00 0.00 +0.037 A BRANCH 19 21 ATOM 21 O LIG 1 -8.388 2.191 8.338 0.00 0.00 -0.471 OA ATOM 22 C LIG 1 -9.607 1.622 7.860 0.00 0.00 +0.253 C ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 4914 REMARK Name = DCSD005538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.468 1.169 -1.088 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -5.367 0.339 -1.179 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.185 0.922 -0.648 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -2.532 1.698 -0.618 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -4.597 2.490 -1.412 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 -5.886 2.894 -1.887 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 -5.802 7.092 -2.769 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -5.474 6.164 -3.758 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -5.502 4.800 -3.471 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -5.857 4.362 -2.195 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -6.184 5.290 -1.206 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -6.157 6.654 -1.493 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA LIG 1 -2.718 -0.379 -0.226 0.00 0.00 +0.201 C BRANCH 13 14 ATOM 14 C LIG 1 -1.238 -0.556 -0.610 0.00 0.00 +0.384 C ATOM 15 OXT LIG 1 -1.025 -1.466 -1.464 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 -0.414 0.217 -0.047 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 -2.988 -0.605 1.267 0.00 0.00 +0.035 C BRANCH 17 18 ATOM 18 C LIG 1 -2.551 -1.999 1.738 0.00 0.00 +0.023 C BRANCH 18 19 ATOM 19 C LIG 1 -2.765 -2.204 3.235 0.00 0.00 +0.109 C BRANCH 19 20 ATOM 20 N LIG 1 -2.331 -3.500 3.678 0.00 0.00 -0.131 NA ATOM 21 H LIG 1 -2.043 -3.622 4.637 0.00 0.00 +0.000 HD ATOM 22 H LIG 1 -2.509 -4.304 3.097 0.00 0.00 +0.000 HD ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 9 ENDMDL MODEL 4915 REMARK Name = DCSD005541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.281 -6.228 0.679 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -2.301 -7.072 -3.963 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -2.029 -8.240 -3.244 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -1.210 -8.150 -2.130 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -0.670 -6.906 -1.733 0.00 0.00 -0.015 A ATOM 6 C LIG 1 0.197 -7.075 -0.493 0.00 0.00 +0.088 C ATOM 7 C LIG 1 0.065 -8.569 -0.230 0.00 0.00 -0.015 A ATOM 8 C LIG 1 0.646 -9.318 0.780 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.387 -10.690 0.814 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -0.436 -11.290 -0.153 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -1.016 -10.531 -1.174 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -0.932 -5.748 -2.446 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -0.759 -9.170 -1.208 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -1.757 -5.839 -3.568 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O LIG 1 -1.608 -6.606 0.999 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.208 -5.939 2.044 0.00 0.00 +0.405 C ATOM 17 O LIG 1 -1.633 -5.056 2.678 0.00 0.00 -0.226 OA ATOM 18 N LIG 1 -3.516 -6.367 2.296 0.00 0.00 -0.235 N ATOM 19 C LIG 1 -4.149 -7.421 1.511 0.00 0.00 +0.119 C BRANCH 18 20 ATOM 20 C LIG 1 -4.325 -5.788 3.359 0.00 0.00 +0.182 C BRANCH 20 21 ATOM 21 C LIG 1 -4.559 -4.294 3.084 0.00 0.00 +0.383 C ATOM 22 O LIG 1 -4.799 -3.577 4.096 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 -4.467 -3.961 1.868 0.00 0.00 -0.244 OA ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -3.663 -6.042 4.721 0.00 0.00 +0.032 C BRANCH 24 25 ATOM 25 C LIG 1 -3.339 -7.520 5.023 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -2.631 -7.700 6.366 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -4.629 -8.345 5.005 0.00 0.00 +0.000 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 4916 REMARK Name = DCSD005542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.211 0.854 2.576 0.00 0.00 +0.205 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -2.774 1.276 6.005 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -3.181 0.499 4.921 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -2.350 0.362 3.809 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -1.111 1.003 3.781 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.704 1.781 4.865 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -1.535 1.917 5.977 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 -0.285 -0.484 2.007 0.00 0.00 -0.232 N ATOM 9 C LIG 1 -0.708 -0.565 0.613 0.00 0.00 +0.119 C ATOM 10 C LIG 1 0.032 -1.624 2.753 0.00 0.00 +0.405 C ATOM 11 O LIG 1 -0.015 -2.773 2.317 0.00 0.00 -0.226 OA BRANCH 10 12 ATOM 12 O LIG 1 0.404 -1.330 4.038 0.00 0.00 -0.442 OA BRANCH 12 13 ATOM 13 C LIG 1 0.744 -2.446 4.869 0.00 0.00 +0.138 C ATOM 14 C LIG 1 -0.477 -3.358 4.981 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.132 -1.897 6.241 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.920 -3.185 4.234 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 8 BRANCH 1 17 ATOM 17 C LIG 1 -0.528 1.969 1.573 0.00 0.00 +0.387 C ATOM 18 O LIG 1 0.417 2.762 1.303 0.00 0.00 -0.243 OA ATOM 19 O LIG 1 -1.716 1.964 1.134 0.00 0.00 -0.243 OA ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 4917 REMARK Name = DCSD005543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.695 -1.067 1.858 0.00 0.00 +0.162 C ATOM 2 N LIG 1 -1.858 -0.404 2.457 0.00 0.00 -0.264 NA ATOM 3 C LIG 1 -3.046 -0.461 1.615 0.00 0.00 +0.090 C ATOM 4 C LIG 1 -2.073 -1.038 3.759 0.00 0.00 +0.073 C ATOM 5 C LIG 1 -0.654 -1.187 4.272 0.00 0.00 +0.019 C ATOM 6 C LIG 1 0.124 -1.603 3.033 0.00 0.00 +0.029 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.061 -0.026 1.097 0.00 0.00 +0.379 C ATOM 8 O LIG 1 0.231 -0.284 -0.128 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 0.431 0.974 1.773 0.00 0.00 -0.244 OA ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 4918 REMARK Name = DCSD005544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.574 3.012 -4.746 0.00 0.00 -0.235 N ATOM 2 C LIG 1 0.783 3.830 -5.941 0.00 0.00 +0.119 C ATOM 3 C LIG 1 1.524 2.949 -3.715 0.00 0.00 +0.405 C ATOM 4 O LIG 1 1.389 2.275 -2.696 0.00 0.00 -0.226 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.667 2.270 -4.685 0.00 0.00 +0.182 C BRANCH 5 6 ATOM 6 C LIG 1 -0.759 1.171 -5.761 0.00 0.00 +0.383 C ATOM 7 O LIG 1 -1.931 0.817 -6.077 0.00 0.00 -0.244 OA ATOM 8 O LIG 1 0.343 0.767 -6.228 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 C LIG 1 -1.866 3.226 -4.627 0.00 0.00 +0.032 C BRANCH 9 10 ATOM 10 C LIG 1 -1.729 4.329 -3.570 0.00 0.00 +0.002 C BRANCH 10 11 ATOM 11 C LIG 1 -2.937 5.266 -3.591 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.831 6.337 -2.517 0.00 0.00 +0.000 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O LIG 1 2.630 3.721 -3.958 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 3.644 3.708 -2.946 0.00 0.00 +0.138 C ATOM 15 C LIG 1 3.040 4.231 -1.644 0.00 0.00 +0.044 C ATOM 16 C LIG 1 4.776 4.618 -3.417 0.00 0.00 +0.044 C ATOM 17 C LIG 1 4.143 2.273 -2.777 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 7 ENDMDL MODEL 4919 REMARK Name = DCSD005545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -1.932 -2.340 4.082 0.00 0.00 -0.198 N ATOM 2 H UNK A 1 -2.375 -2.684 4.929 0.00 0.00 +0.000 HD ATOM 3 C UNK A 1 -2.724 -1.959 3.009 0.00 0.00 +0.244 C ATOM 4 O UNK A 1 -2.307 -1.523 1.939 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C UNK A 1 0.258 -0.582 7.402 0.00 0.00 -0.000 A ATOM 6 C UNK A 1 -0.210 -0.802 6.106 0.00 0.00 +0.001 A ATOM 7 C UNK A 1 0.041 -2.019 5.455 0.00 0.00 +0.036 A ATOM 8 C UNK A 1 -0.488 -2.268 4.067 0.00 0.00 +0.145 C ATOM 9 C UNK A 1 0.097 -3.511 3.449 0.00 0.00 +0.036 A ATOM 10 C UNK A 1 0.828 -4.414 4.228 0.00 0.00 +0.143 A ATOM 11 O UNK A 1 1.085 -4.223 5.565 0.00 0.00 -0.454 OA ATOM 12 C UNK A 1 1.344 -5.583 3.661 0.00 0.00 +0.037 A ATOM 13 C UNK A 1 1.142 -5.851 2.308 0.00 0.00 +0.003 A ATOM 14 C UNK A 1 0.425 -4.954 1.521 0.00 0.00 -0.000 A ATOM 15 C UNK A 1 -0.097 -3.790 2.087 0.00 0.00 +0.001 A ATOM 16 C UNK A 1 0.775 -3.005 6.122 0.00 0.00 +0.143 A ATOM 17 C UNK A 1 1.238 -2.787 7.423 0.00 0.00 +0.037 A ATOM 18 C UNK A 1 0.980 -1.575 8.061 0.00 0.00 +0.003 A ENDBRANCH 1 8 BRANCH 3 19 ATOM 19 C UNK A 1 -4.202 -2.160 3.307 0.00 0.00 +0.120 C BRANCH 19 20 ATOM 20 C UNK A 1 -4.859 -0.947 3.967 0.00 0.00 +0.210 C BRANCH 20 21 ATOM 21 N UNK A 1 -4.274 -0.727 5.273 0.00 0.00 -0.158 N ATOM 22 H UNK A 1 -3.490 -0.088 5.346 0.00 0.00 +0.000 HD ATOM 23 C UNK A 0 -4.724 -1.339 6.423 0.00 0.00 +0.421 C ATOM 24 O UNK A 0 -5.657 -2.132 6.496 0.00 0.00 -0.225 OA BRANCH 23 25 ATOM 25 O UNK A 0 -3.970 -0.927 7.485 0.00 0.00 -0.441 OA BRANCH 25 26 ATOM 26 C UNK A 0 -4.325 -1.484 8.756 0.00 0.00 +0.138 C ATOM 27 C UNK A 0 -5.765 -1.087 9.076 0.00 0.00 +0.044 C ATOM 28 C UNK A 0 -3.366 -0.908 9.795 0.00 0.00 +0.044 C ATOM 29 C UNK A 0 -4.183 -3.004 8.677 0.00 0.00 +0.044 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 20 21 BRANCH 20 30 ATOM 30 C UNK A 1 -4.791 0.355 3.146 0.00 0.00 +0.385 C ATOM 31 O UNK A 1 -4.731 1.409 3.844 0.00 0.00 -0.244 OA ATOM 32 O UNK A 1 -4.798 0.229 1.890 0.00 0.00 -0.244 OA ENDBRANCH 20 30 ENDBRANCH 19 20 ENDBRANCH 3 19 TORSDOF 7 ENDMDL MODEL 4920 REMARK Name = DCSD005546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N ASP A 1 -1.830 0.100 4.671 0.00 0.00 -0.158 N ATOM 2 H ASP A 1 -1.315 -0.446 5.355 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -1.296 0.230 3.407 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -1.798 0.854 2.478 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA ASP A 1 -3.082 0.695 5.078 0.00 0.00 +0.212 C BRANCH 5 6 ATOM 6 C ASP A 1 -3.872 -0.207 6.046 0.00 0.00 +0.385 C ATOM 7 OXT ASP A 1 -3.609 -1.442 5.994 0.00 0.00 -0.244 OA ATOM 8 O ASP A 1 -4.681 0.401 6.804 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB ASP A 1 -2.866 2.136 5.540 0.00 0.00 +0.147 C BRANCH 9 10 ATOM 10 CG ASP A 1 -2.041 2.387 6.811 0.00 0.00 +0.367 C ATOM 11 OD2 ASP A 1 -1.676 1.331 7.405 0.00 0.00 -0.246 OA ATOM 12 OD1 ASP A 1 -1.823 3.591 7.117 0.00 0.00 -0.246 OA ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O UNK A 0 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C UNK A 0 0.562 -0.397 2.073 0.00 0.00 +0.138 C ATOM 15 C UNK A 0 -0.347 -1.018 1.014 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 1.855 -1.198 2.208 0.00 0.00 +0.044 C ATOM 17 C UNK A 0 0.867 1.063 1.740 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 4921 REMARK Name = DCSD005547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.777 0.335 -3.458 0.00 0.00 +0.208 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.882 1.429 -3.738 0.00 0.00 -0.159 N ATOM 3 H LIG 1 2.263 2.372 -3.736 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.537 1.272 -4.009 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.064 0.204 -4.047 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -0.036 2.493 -4.231 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -1.437 2.481 -4.526 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -1.659 1.666 -5.800 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -1.877 3.929 -4.731 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -2.177 1.856 -3.344 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 3.847 0.703 -2.439 0.00 0.00 +0.338 C ATOM 12 O LIG 1 3.979 1.840 -1.997 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 4.625 -0.364 -2.104 0.00 0.00 -0.443 OA ATOM 14 C LIG 1 5.669 -0.102 -1.161 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 1 15 ATOM 15 C LIG 1 3.386 -0.230 -4.739 0.00 0.00 +0.147 C BRANCH 15 16 ATOM 16 C LIG 1 4.303 0.666 -5.586 0.00 0.00 +0.367 C ATOM 17 O LIG 1 4.453 1.856 -5.197 0.00 0.00 -0.246 OA ATOM 18 O LIG 1 4.804 0.084 -6.593 0.00 0.00 -0.246 OA ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 4922 REMARK Name = DCSD004865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.512 0.285 -1.117 0.00 0.00 +0.255 C ATOM 2 C LIG 1 -0.844 -0.409 -0.992 0.00 0.00 +0.270 C ATOM 3 C LIG 1 -1.531 -0.067 0.337 0.00 0.00 +0.348 C ATOM 4 O LIG 1 -0.647 -0.343 1.429 0.00 0.00 -0.321 OA ATOM 5 C LIG 1 0.550 0.436 1.390 0.00 0.00 +0.205 C ATOM 6 C LIG 1 1.358 0.088 0.139 0.00 0.00 +0.243 C ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.798 -0.817 0.386 0.00 0.00 +0.122 NA ATOM 8 N LIG 1 -3.493 -0.615 1.393 0.00 0.00 -0.011 NA ATOM 9 N LIG 1 -4.198 -0.422 2.398 0.00 0.00 -0.328 NA ATOM 10 H LIG 1 -3.760 0.248 3.040 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 1 11 ATOM 11 O LIG 1 1.222 -0.267 -2.228 0.00 0.00 -0.444 OA BRANCH 11 12 ATOM 12 C LIG 1 1.008 0.347 -3.426 0.00 0.00 +0.318 C ATOM 13 O LIG 1 0.279 1.309 -3.629 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 1.812 -0.334 -4.492 0.00 0.00 +0.121 C ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 2 15 ATOM 15 O LIG 1 -1.658 0.024 -2.082 0.00 0.00 -0.443 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.058 -0.956 -2.944 0.00 0.00 +0.318 C ATOM 17 O LIG 1 -1.784 -2.146 -2.865 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 -2.900 -0.359 -4.031 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 5 19 ATOM 19 C LIG 1 1.331 0.141 2.667 0.00 0.00 +0.242 C BRANCH 19 20 ATOM 20 O LIG 1 0.529 0.496 3.778 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 1.088 0.292 5.012 0.00 0.00 +0.318 C ATOM 22 O LIG 1 2.203 -0.164 5.227 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 0.131 0.710 6.087 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 5 19 BRANCH 6 24 ATOM 24 O LIG 1 2.507 0.928 0.071 0.00 0.00 -0.446 OA BRANCH 24 25 ATOM 25 C LIG 1 3.600 0.387 -0.544 0.00 0.00 +0.318 C ATOM 26 O LIG 1 3.674 -0.733 -1.031 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 4.724 1.378 -0.543 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 10 ENDMDL MODEL 4923 REMARK Name = DCSD004866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.770 1.732 5.705 0.00 0.00 +0.322 C ATOM 2 O LIG 1 -1.529 0.552 5.959 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -2.490 0.287 4.936 0.00 0.00 +0.184 C ATOM 4 C LIG 1 -1.787 0.042 3.597 0.00 0.00 +0.211 C ATOM 5 C LIG 1 -0.884 1.223 3.236 0.00 0.00 +0.187 C ATOM 6 C LIG 1 0.024 1.601 4.405 0.00 0.00 +0.251 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -0.978 -1.129 3.666 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 -0.314 -0.965 4.354 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 6 9 ATOM 9 O LIG 1 0.651 2.846 4.102 0.00 0.00 -0.214 OA ATOM 10 H LIG 1 -0.062 3.492 3.984 0.00 0.00 +0.000 HD ENDBRANCH 6 9 BRANCH 1 11 ATOM 11 O LIG 1 0.162 1.945 6.765 0.00 0.00 -0.451 OA BRANCH 11 16 ATOM 12 C LIG 1 -1.783 3.301 9.559 0.00 0.00 +0.078 A ATOM 13 C LIG 1 -1.433 2.413 10.576 0.00 0.00 +0.290 A ATOM 14 C LIG 1 -0.547 1.367 10.314 0.00 0.00 +0.078 A ATOM 15 C LIG 1 -0.012 1.210 9.036 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -0.363 2.099 8.019 0.00 0.00 +0.142 A ATOM 17 C LIG 1 -1.248 3.144 8.281 0.00 0.00 +0.043 A BRANCH 13 18 ATOM 18 N LIG 1 -1.977 2.572 11.878 0.00 0.00 +0.081 N ATOM 19 O LIG 1 -1.648 1.762 12.778 0.00 0.00 +0.042 OA ATOM 20 O LIG 1 -2.772 3.519 12.093 0.00 0.00 -0.576 OA ENDBRANCH 13 18 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 3 21 ATOM 21 C LIG 1 -3.306 -0.920 5.387 0.00 0.00 +0.214 C BRANCH 21 22 ATOM 22 O LIG 1 -4.257 -0.490 6.344 0.00 0.00 -0.218 OA ATOM 23 H LIG 1 -4.763 -1.274 6.616 0.00 0.00 +0.000 HD ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 5 24 ATOM 24 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.326 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.736 1.157 0.891 0.00 0.00 +0.270 C ATOM 26 O LIG 1 -0.399 2.481 0.481 0.00 0.00 -0.326 OA ATOM 27 C LIG 1 1.010 2.670 0.338 0.00 0.00 +0.183 C ATOM 28 C LIG 1 1.560 1.749 -0.756 0.00 0.00 +0.214 C ATOM 29 C LIG 1 1.210 0.290 -0.462 0.00 0.00 +0.220 C ATOM 30 C LIG 1 -0.277 0.132 -0.145 0.00 0.00 +0.241 C BRANCH 28 31 ATOM 31 O LIG 1 2.979 1.857 -0.830 0.00 0.00 -0.218 OA ATOM 32 H LIG 1 3.323 1.575 0.032 0.00 0.00 +0.000 HD ENDBRANCH 28 31 BRANCH 29 33 ATOM 33 O LIG 1 1.530 -0.494 -1.612 0.00 0.00 -0.217 OA ATOM 34 H LIG 1 1.297 -1.409 -1.393 0.00 0.00 +0.000 HD ENDBRANCH 29 33 BRANCH 30 35 ATOM 35 O LIG 1 -1.015 0.312 -1.353 0.00 0.00 -0.215 OA ATOM 36 H LIG 1 -1.950 0.207 -1.122 0.00 0.00 +0.000 HD ENDBRANCH 30 35 BRANCH 27 37 ATOM 37 C LIG 1 1.236 4.144 0.016 0.00 0.00 +0.214 C BRANCH 37 38 ATOM 38 O LIG 1 0.691 4.923 1.066 0.00 0.00 -0.218 OA ATOM 39 H LIG 1 0.846 5.856 0.840 0.00 0.00 +0.000 HD ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 14 ENDMDL MODEL 4924 REMARK Name = DCSD004867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.204 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.269 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.334 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.313 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.205 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.230 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.344 OA BRANCH 7 8 ATOM 8 C LIG 1 3.237 -1.454 -0.261 0.00 0.00 +0.169 C BRANCH 8 12 ATOM 9 C LIG 1 6.255 -2.894 -2.949 0.00 0.00 +0.000 A ATOM 10 C LIG 1 6.165 -1.531 -2.666 0.00 0.00 -0.000 A ATOM 11 C LIG 1 5.184 -1.063 -1.792 0.00 0.00 -0.002 A ATOM 12 C LIG 1 4.293 -1.958 -1.201 0.00 0.00 +0.007 A ATOM 13 C LIG 1 4.382 -3.321 -1.484 0.00 0.00 -0.002 A ATOM 14 C LIG 1 5.363 -3.789 -2.358 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 15 ATOM 15 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.443 OA BRANCH 15 16 ATOM 16 C LIG 1 1.061 -2.631 2.409 0.00 0.00 +0.318 C ATOM 17 O LIG 1 0.114 -3.365 2.157 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 2.092 -2.921 3.457 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 3 19 ATOM 19 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.421 OA BRANCH 19 20 ATOM 20 C LIG 1 -0.876 1.432 3.074 0.00 0.00 +0.319 C ATOM 21 O LIG 1 -2.031 1.125 3.336 0.00 0.00 -0.250 OA ATOM 22 C LIG 1 -0.118 2.522 3.769 0.00 0.00 +0.121 C ENDBRANCH 19 20 ENDBRANCH 3 19 BRANCH 5 23 ATOM 23 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 23 24 ATOM 24 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.446 OA BRANCH 24 25 ATOM 25 C LIG 1 -3.839 3.080 -1.427 0.00 0.00 +0.318 C ATOM 26 O LIG 1 -3.959 3.072 -2.645 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 -4.795 3.760 -0.495 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 BRANCH 6 28 ATOM 28 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.447 OA BRANCH 28 29 ATOM 29 C LIG 1 1.601 0.766 -3.193 0.00 0.00 +0.318 C ATOM 30 O LIG 1 1.495 -0.399 -3.552 0.00 0.00 -0.250 OA ATOM 31 C LIG 1 2.377 1.807 -3.940 0.00 0.00 +0.121 C ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 12 ENDMDL MODEL 4925 REMARK Name = DCSD004869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.884 1.223 3.236 0.00 0.00 +0.206 C ATOM 2 C LIG 1 0.024 1.601 4.405 0.00 0.00 +0.269 C ATOM 3 C LIG 1 -0.770 1.732 5.705 0.00 0.00 +0.334 C ATOM 4 O LIG 1 -1.529 0.552 5.959 0.00 0.00 -0.314 OA ATOM 5 C LIG 1 -2.490 0.287 4.936 0.00 0.00 +0.191 C ATOM 6 C LIG 1 -1.787 0.042 3.597 0.00 0.00 +0.229 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 -2.744 -0.117 2.553 0.00 0.00 -0.444 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.696 -1.297 1.878 0.00 0.00 +0.341 C ATOM 9 O LIG 1 -1.917 -2.214 2.085 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.739 -1.337 0.821 0.00 0.00 +0.076 A ATOM 11 C LIG 1 -4.594 -0.250 0.643 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -5.574 -0.288 -0.349 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -5.698 -1.413 -1.164 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -4.843 -2.501 -0.986 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -3.863 -2.462 0.006 0.00 0.00 +0.006 A ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 1 16 ATOM 16 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.322 OA BRANCH 16 19 ATOM 17 C LIG 1 1.210 0.290 -0.462 0.00 0.00 +0.256 C ATOM 18 C LIG 1 -0.277 0.132 -0.145 0.00 0.00 +0.268 C ATOM 19 C LIG 1 -0.736 1.157 0.891 0.00 0.00 +0.281 C ATOM 20 O LIG 1 -0.399 2.481 0.481 0.00 0.00 -0.323 OA ATOM 21 C LIG 1 1.010 2.670 0.338 0.00 0.00 +0.205 C ATOM 22 C LIG 1 1.560 1.749 -0.756 0.00 0.00 +0.243 C BRANCH 21 23 ATOM 23 C LIG 1 1.236 4.144 0.016 0.00 0.00 +0.242 C BRANCH 23 24 ATOM 24 O LIG 1 2.628 4.373 -0.096 0.00 0.00 -0.443 OA BRANCH 24 25 ATOM 25 C LIG 1 3.009 5.651 -0.383 0.00 0.00 +0.341 C ATOM 26 O LIG 1 2.258 6.600 -0.548 0.00 0.00 -0.245 OA BRANCH 25 27 ATOM 27 C LIG 1 4.488 5.758 -0.474 0.00 0.00 +0.076 A ATOM 28 C LIG 1 5.296 4.912 0.286 0.00 0.00 +0.006 A ATOM 29 C LIG 1 6.685 5.012 0.200 0.00 0.00 +0.000 A ATOM 30 C LIG 1 7.265 5.957 -0.645 0.00 0.00 +0.000 A ATOM 31 C LIG 1 6.457 6.803 -1.405 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.068 6.703 -1.319 0.00 0.00 +0.006 A ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 BRANCH 17 33 ATOM 33 O LIG 1 1.978 -0.143 0.663 0.00 0.00 -0.441 OA BRANCH 33 34 ATOM 34 C LIG 1 2.316 -1.459 0.677 0.00 0.00 +0.341 C ATOM 35 O LIG 1 2.026 -2.288 -0.172 0.00 0.00 -0.245 OA BRANCH 34 39 ATOM 36 C LIG 1 4.594 -2.382 4.174 0.00 0.00 +0.000 A ATOM 37 C LIG 1 4.143 -1.079 3.959 0.00 0.00 +0.000 A ATOM 38 C LIG 1 3.399 -0.778 2.818 0.00 0.00 +0.006 A ATOM 39 C LIG 1 3.107 -1.779 1.891 0.00 0.00 +0.076 A ATOM 40 C LIG 1 3.558 -3.082 2.107 0.00 0.00 +0.006 A ATOM 41 C LIG 1 4.301 -3.383 3.248 0.00 0.00 +0.000 A ENDBRANCH 34 39 ENDBRANCH 33 34 ENDBRANCH 17 33 BRANCH 22 42 ATOM 42 O LIG 1 2.979 1.857 -0.830 0.00 0.00 -0.443 OA BRANCH 42 43 ATOM 43 C LIG 1 3.531 1.620 -2.050 0.00 0.00 +0.341 C ATOM 44 O LIG 1 2.925 1.328 -3.070 0.00 0.00 -0.245 OA BRANCH 43 45 ATOM 45 C LIG 1 5.008 1.762 -1.993 0.00 0.00 +0.076 A ATOM 46 C LIG 1 5.691 1.476 -0.811 0.00 0.00 +0.006 A ATOM 47 C LIG 1 7.078 1.610 -0.758 0.00 0.00 +0.000 A ATOM 48 C LIG 1 7.783 2.029 -1.886 0.00 0.00 +0.000 A ATOM 49 C LIG 1 7.100 2.315 -3.068 0.00 0.00 +0.000 A ATOM 50 C LIG 1 5.712 2.181 -3.122 0.00 0.00 +0.006 A ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 22 42 BRANCH 18 51 ATOM 51 O LIG 1 -1.015 0.312 -1.353 0.00 0.00 -0.440 OA BRANCH 51 52 ATOM 52 C LIG 1 -1.214 -0.807 -2.099 0.00 0.00 +0.341 C ATOM 53 O LIG 1 -0.823 -1.932 -1.829 0.00 0.00 -0.245 OA BRANCH 52 54 ATOM 54 C LIG 1 -1.989 -0.486 -3.324 0.00 0.00 +0.076 A ATOM 55 C LIG 1 -2.910 0.562 -3.312 0.00 0.00 +0.006 A ATOM 56 C LIG 1 -3.638 0.863 -4.463 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -3.446 0.116 -5.625 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -2.525 -0.931 -5.637 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -1.797 -1.233 -4.486 0.00 0.00 +0.006 A ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 18 51 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 5 60 ATOM 60 C LIG 1 -3.306 -0.920 5.387 0.00 0.00 +0.178 C BRANCH 60 61 ATOM 61 O LIG 1 -4.295 -1.187 4.409 0.00 0.00 -0.325 OA BRANCH 61 62 ATOM 62 C LIG 1 -4.785 -2.519 4.505 0.00 0.00 +0.281 C ATOM 63 O LIG 1 -3.860 -3.418 3.896 0.00 0.00 -0.323 OA ATOM 64 C LIG 1 -4.290 -4.779 3.968 0.00 0.00 +0.205 C ATOM 65 C LIG 1 -5.604 -4.962 3.201 0.00 0.00 +0.243 C ATOM 66 C LIG 1 -6.673 -4.000 3.723 0.00 0.00 +0.256 C ATOM 67 C LIG 1 -6.140 -2.571 3.799 0.00 0.00 +0.268 C BRANCH 67 68 ATOM 68 O LIG 1 -7.083 -1.778 4.519 0.00 0.00 -0.440 OA BRANCH 68 69 ATOM 69 C LIG 1 -8.067 -1.206 3.776 0.00 0.00 +0.341 C ATOM 70 O LIG 1 -8.211 -1.311 2.568 0.00 0.00 -0.245 OA BRANCH 69 71 ATOM 71 C LIG 1 -8.977 -0.411 4.638 0.00 0.00 +0.076 A ATOM 72 C LIG 1 -9.183 -0.785 5.966 0.00 0.00 +0.006 A ATOM 73 C LIG 1 -10.038 -0.037 6.777 0.00 0.00 +0.000 A ATOM 74 C LIG 1 -10.686 1.084 6.259 0.00 0.00 +0.000 A ATOM 75 C LIG 1 -10.480 1.458 4.931 0.00 0.00 +0.000 A ATOM 76 C LIG 1 -9.625 0.711 4.121 0.00 0.00 +0.006 A ENDBRANCH 69 71 ENDBRANCH 68 69 ENDBRANCH 67 68 BRANCH 66 77 ATOM 77 O LIG 1 -7.065 -4.425 5.030 0.00 0.00 -0.441 OA BRANCH 77 78 ATOM 78 C LIG 1 -8.372 -4.767 5.173 0.00 0.00 +0.341 C ATOM 79 O LIG 1 -9.225 -4.743 4.299 0.00 0.00 -0.245 OA BRANCH 78 80 ATOM 80 C LIG 1 -8.650 -5.186 6.570 0.00 0.00 +0.076 A ATOM 81 C LIG 1 -7.912 -4.643 7.621 0.00 0.00 +0.006 A ATOM 82 C LIG 1 -8.173 -5.037 8.934 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -9.172 -5.975 9.194 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -9.910 -6.518 8.143 0.00 0.00 +0.000 A ATOM 85 C LIG 1 -9.649 -6.124 6.831 0.00 0.00 +0.006 A ENDBRANCH 78 80 ENDBRANCH 77 78 ENDBRANCH 66 77 BRANCH 65 86 ATOM 86 O LIG 1 -6.091 -6.292 3.358 0.00 0.00 -0.443 OA BRANCH 86 87 ATOM 87 C LIG 1 -6.836 -6.777 2.329 0.00 0.00 +0.341 C ATOM 88 O LIG 1 -7.119 -6.181 1.301 0.00 0.00 -0.245 OA BRANCH 87 89 ATOM 89 C LIG 1 -7.282 -8.165 2.614 0.00 0.00 +0.076 A ATOM 90 C LIG 1 -7.496 -8.571 3.931 0.00 0.00 +0.006 A ATOM 91 C LIG 1 -7.914 -9.875 4.199 0.00 0.00 +0.000 A ATOM 92 C LIG 1 -8.118 -10.771 3.151 0.00 0.00 +0.000 A ATOM 93 C LIG 1 -7.904 -10.364 1.834 0.00 0.00 +0.000 A ATOM 94 C LIG 1 -7.486 -9.061 1.565 0.00 0.00 +0.006 A ENDBRANCH 87 89 ENDBRANCH 86 87 ENDBRANCH 65 86 BRANCH 64 95 ATOM 95 C LIG 1 -3.165 -5.636 3.395 0.00 0.00 +0.242 C BRANCH 95 96 ATOM 96 O LIG 1 -1.991 -5.402 4.149 0.00 0.00 -0.443 OA BRANCH 96 97 ATOM 97 C LIG 1 -0.879 -6.094 3.768 0.00 0.00 +0.341 C ATOM 98 O LIG 1 -0.816 -6.889 2.842 0.00 0.00 -0.245 OA BRANCH 97 99 ATOM 99 C LIG 1 0.279 -5.761 4.635 0.00 0.00 +0.076 A ATOM 100 C LIG 1 0.375 -4.496 5.215 0.00 0.00 +0.006 A ATOM 101 C LIG 1 1.463 -4.184 6.030 0.00 0.00 +0.000 A ATOM 102 C LIG 1 2.455 -5.136 6.265 0.00 0.00 +0.000 A ATOM 103 C LIG 1 2.359 -6.401 5.685 0.00 0.00 +0.000 A ATOM 104 C LIG 1 1.271 -6.713 4.870 0.00 0.00 +0.006 A ENDBRANCH 97 99 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 64 95 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 5 60 BRANCH 3 105 ATOM 105 O LIG 1 -1.646 2.850 5.570 0.00 0.00 -0.418 OA BRANCH 105 106 ATOM 106 C LIG 1 -2.110 3.393 6.740 0.00 0.00 +0.362 C ATOM 107 O LIG 1 -1.820 2.981 7.857 0.00 0.00 -0.246 OA BRANCH 106 108 ATOM 108 C LIG 1 -3.028 4.566 6.462 0.00 0.00 +0.288 C ATOM 109 CL LIG 1 -4.409 3.991 5.505 0.00 0.00 -0.072 Cl ATOM 110 CL LIG 1 -2.113 5.806 5.579 0.00 0.00 -0.072 Cl ATOM 111 CL LIG 1 -3.613 5.244 8.000 0.00 0.00 -0.072 Cl ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 3 105 BRANCH 2 112 ATOM 112 O LIG 1 0.651 2.846 4.102 0.00 0.00 -0.440 OA BRANCH 112 113 ATOM 113 C LIG 1 1.899 3.022 4.613 0.00 0.00 +0.341 C ATOM 114 O LIG 1 2.517 2.221 5.297 0.00 0.00 -0.245 OA BRANCH 113 115 ATOM 115 C LIG 1 2.438 4.351 4.229 0.00 0.00 +0.076 A ATOM 116 C LIG 1 1.569 5.423 4.025 0.00 0.00 +0.006 A ATOM 117 C LIG 1 2.075 6.672 3.664 0.00 0.00 +0.000 A ATOM 118 C LIG 1 3.450 6.848 3.506 0.00 0.00 +0.000 A ATOM 119 C LIG 1 4.319 5.776 3.711 0.00 0.00 +0.000 A ATOM 120 C LIG 1 3.812 4.527 4.072 0.00 0.00 +0.006 A ENDBRANCH 113 115 ENDBRANCH 112 113 ENDBRANCH 2 112 TORSDOF 40 ENDMDL MODEL 4926 REMARK Name = DCSD004870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.178 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.326 OA ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.266 C ATOM 4 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.201 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.177 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.175 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.326 OA ATOM 8 C LIG 1 -0.988 1.395 3.074 0.00 0.00 +0.177 C ENDBRANCH 3 7 BRANCH 1 9 ATOM 9 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.193 C BRANCH 9 10 ATOM 10 O LIG 1 -2.449 0.746 -2.214 0.00 0.00 -0.281 OA BRANCH 10 12 ATOM 11 C LIG 1 -4.175 1.662 -3.826 0.00 0.00 +0.018 C ATOM 12 C LIG 1 -3.357 1.229 -3.062 0.00 0.00 +0.069 C ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 4 13 ATOM 13 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.344 OA BRANCH 13 14 ATOM 14 C LIG 1 -0.450 -3.196 1.091 0.00 0.00 +0.169 C BRANCH 14 15 ATOM 15 C LIG 1 -1.027 -4.382 0.375 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -0.188 -5.406 -0.066 0.00 0.00 -0.002 A ATOM 17 C LIG 1 -0.724 -6.508 -0.733 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -2.098 -6.586 -0.958 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -2.936 -5.562 -0.517 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -2.401 -4.460 0.149 0.00 0.00 -0.002 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 4 13 BRANCH 5 21 ATOM 21 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.346 OA BRANCH 21 22 ATOM 22 C LIG 1 3.172 0.205 0.948 0.00 0.00 +0.169 C BRANCH 22 23 ATOM 23 C LIG 1 3.947 1.300 1.619 0.00 0.00 +0.007 A ATOM 24 C LIG 1 3.711 1.599 2.961 0.00 0.00 -0.002 A ATOM 25 C LIG 1 4.431 2.617 3.586 0.00 0.00 -0.000 A ATOM 26 C LIG 1 5.388 3.336 2.869 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.624 3.037 1.528 0.00 0.00 -0.000 A ATOM 28 C LIG 1 4.904 2.019 0.903 0.00 0.00 -0.002 A ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 5 21 BRANCH 6 29 ATOM 29 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.346 OA BRANCH 29 30 ATOM 30 C LIG 1 1.718 0.620 -3.110 0.00 0.00 +0.169 C BRANCH 30 31 ATOM 31 C LIG 1 2.511 1.598 -3.926 0.00 0.00 +0.007 A ATOM 32 C LIG 1 3.830 1.889 -3.576 0.00 0.00 -0.002 A ATOM 33 C LIG 1 4.568 2.798 -4.334 0.00 0.00 -0.000 A ATOM 34 C LIG 1 3.987 3.417 -5.441 0.00 0.00 +0.000 A ATOM 35 C LIG 1 2.668 3.127 -5.790 0.00 0.00 -0.000 A ATOM 36 C LIG 1 1.931 2.217 -5.032 0.00 0.00 -0.002 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 TORSDOF 13 ENDMDL MODEL 4927 REMARK Name = DCSD004871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.333 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.312 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.206 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.243 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.281 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.450 OA BRANCH 7 12 ATOM 8 C LIG 1 -2.760 2.293 4.172 0.00 0.00 +0.078 A ATOM 9 C LIG 1 -2.183 2.226 5.440 0.00 0.00 +0.290 A ATOM 10 C LIG 1 -0.901 1.698 5.596 0.00 0.00 +0.078 A ATOM 11 C LIG 1 -0.197 1.237 4.483 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.142 A ATOM 13 C LIG 1 -2.056 1.833 3.059 0.00 0.00 +0.043 A BRANCH 9 14 ATOM 14 N LIG 1 -2.900 2.694 6.572 0.00 0.00 +0.081 N ATOM 15 O LIG 1 -2.362 2.624 7.704 0.00 0.00 +0.042 OA ATOM 16 O LIG 1 -4.051 3.166 6.411 0.00 0.00 -0.576 OA ENDBRANCH 9 14 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 3 17 ATOM 17 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 17 18 ATOM 18 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.839 3.080 -1.427 0.00 0.00 +0.318 C ATOM 20 O LIG 1 -3.959 3.072 -2.645 0.00 0.00 -0.250 OA ATOM 21 C LIG 1 -4.795 3.760 -0.495 0.00 0.00 +0.121 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 BRANCH 4 22 ATOM 22 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.446 OA BRANCH 22 23 ATOM 23 C LIG 1 1.601 0.766 -3.193 0.00 0.00 +0.318 C ATOM 24 O LIG 1 1.495 -0.399 -3.552 0.00 0.00 -0.250 OA ATOM 25 C LIG 1 2.377 1.807 -3.940 0.00 0.00 +0.121 C ENDBRANCH 22 23 ENDBRANCH 4 22 BRANCH 5 26 ATOM 26 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.444 OA BRANCH 26 27 ATOM 27 C LIG 1 3.318 -1.315 -0.482 0.00 0.00 +0.318 C ATOM 28 O LIG 1 3.763 -0.788 0.529 0.00 0.00 -0.250 OA ATOM 29 C LIG 1 4.093 -2.267 -1.342 0.00 0.00 +0.121 C ENDBRANCH 26 27 ENDBRANCH 5 26 BRANCH 6 30 ATOM 30 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.442 OA BRANCH 30 31 ATOM 31 C LIG 1 1.061 -2.631 2.409 0.00 0.00 +0.318 C ATOM 32 O LIG 1 0.114 -3.365 2.157 0.00 0.00 -0.250 OA ATOM 33 C LIG 1 2.092 -2.921 3.457 0.00 0.00 +0.121 C ENDBRANCH 30 31 ENDBRANCH 6 30 TORSDOF 12 ENDMDL MODEL 4928 REMARK Name = DCSD004872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.221 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.271 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.332 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.313 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.205 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.232 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.278 OA BRANCH 7 9 ATOM 8 C LIG 1 4.098 -0.274 1.333 0.00 0.00 +0.018 C ATOM 9 C LIG 1 3.100 0.214 0.879 0.00 0.00 +0.069 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 10 ATOM 10 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.440 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.242 -3.300 0.925 0.00 0.00 +0.341 C ATOM 12 O LIG 1 0.071 -3.387 2.102 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 C LIG 1 -0.827 -4.426 0.153 0.00 0.00 +0.076 A ATOM 14 C LIG 1 -1.161 -4.251 -1.190 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -1.711 -5.309 -1.915 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -1.927 -6.540 -1.297 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -1.593 -6.715 0.046 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -1.043 -5.657 0.771 0.00 0.00 +0.006 A ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 2 10 BRANCH 3 19 ATOM 19 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.450 OA BRANCH 19 20 ATOM 20 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.142 A ATOM 21 C LIG 1 -0.197 1.236 4.483 0.00 0.00 +0.040 A ATOM 22 C LIG 1 -0.902 1.694 5.596 0.00 0.00 +0.040 A ATOM 23 C LIG 1 -2.184 2.223 5.441 0.00 0.00 +0.139 A ATOM 24 C LIG 1 -2.761 2.292 4.173 0.00 0.00 +0.040 A ATOM 25 C LIG 1 -2.056 1.833 3.060 0.00 0.00 +0.040 A BRANCH 23 26 ATOM 26 O LIG 1 -2.872 2.670 6.527 0.00 0.00 -0.471 OA ATOM 27 C LIG 1 -4.177 3.197 6.296 0.00 0.00 +0.253 C ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 3 19 BRANCH 5 28 ATOM 28 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 28 29 ATOM 29 O LIG 1 -2.449 0.746 -2.214 0.00 0.00 -0.443 OA BRANCH 29 30 ATOM 30 C LIG 1 -3.402 1.107 -3.122 0.00 0.00 +0.341 C ATOM 31 O LIG 1 -3.777 2.246 -3.347 0.00 0.00 -0.245 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.946 -0.084 -3.822 0.00 0.00 +0.076 A ATOM 33 C LIG 1 -3.466 -1.357 -3.510 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -3.978 -2.475 -4.168 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.968 -2.321 -5.138 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.447 -1.049 -5.450 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.936 0.069 -4.792 0.00 0.00 +0.006 A ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 5 28 BRANCH 6 38 ATOM 38 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.444 OA BRANCH 38 39 ATOM 39 C LIG 1 1.601 0.773 -3.189 0.00 0.00 +0.341 C ATOM 40 O LIG 1 1.497 -0.389 -3.551 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 C LIG 1 2.376 1.794 -3.940 0.00 0.00 +0.076 A ATOM 42 C LIG 1 2.449 3.103 -3.464 0.00 0.00 +0.006 A ATOM 43 C LIG 1 3.177 4.061 -4.168 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.832 3.711 -5.349 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.759 2.401 -5.825 0.00 0.00 +0.000 A ATOM 46 C LIG 1 3.031 1.443 -5.120 0.00 0.00 +0.006 A ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 15 ENDMDL MODEL 4929 REMARK Name = DCSD004873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.119 -0.218 1.469 0.00 0.00 +0.228 C ATOM 2 O LIG 1 -1.125 -0.321 0.792 0.00 0.00 -0.335 OA ATOM 3 C LIG 1 -1.040 -0.671 -0.594 0.00 0.00 +0.184 C ATOM 4 C LIG 1 -0.183 0.340 -1.370 0.00 0.00 +0.166 C ATOM 5 C LIG 1 1.189 0.502 -0.709 0.00 0.00 +0.195 C ATOM 6 C LIG 1 1.040 0.793 0.784 0.00 0.00 +0.095 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.025 -0.062 -2.749 0.00 0.00 -0.201 N ATOM 8 H LIG 1 -0.027 -1.054 -2.967 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.129 0.838 -3.786 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.153 2.060 -3.692 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 0.278 0.200 -5.127 0.00 0.00 +0.096 C ENDBRANCH 4 7 BRANCH 1 12 ATOM 12 C LIG 1 0.767 -1.572 1.600 0.00 0.00 +0.352 C ATOM 13 O LIG 1 0.151 -2.629 1.601 0.00 0.00 -0.246 OA BRANCH 12 14 ATOM 14 O LIG 1 2.117 -1.422 1.712 0.00 0.00 -0.442 OA ATOM 15 C LIG 1 2.862 -2.637 1.845 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 1 12 BRANCH 3 16 ATOM 16 C LIG 1 -2.473 -0.726 -1.118 0.00 0.00 +0.241 C BRANCH 16 17 ATOM 17 C LIG 1 -3.445 -1.370 -0.122 0.00 0.00 +0.254 C BRANCH 17 18 ATOM 18 O LIG 1 -4.765 -1.289 -0.673 0.00 0.00 -0.444 OA BRANCH 18 19 ATOM 19 C LIG 1 -5.456 -0.154 -0.372 0.00 0.00 +0.318 C ATOM 20 O LIG 1 -5.057 0.780 0.311 0.00 0.00 -0.250 OA ATOM 21 C LIG 1 -6.810 -0.208 -1.012 0.00 0.00 +0.121 C ENDBRANCH 18 19 ENDBRANCH 17 18 BRANCH 17 22 ATOM 22 C LIG 1 -3.166 -2.844 0.164 0.00 0.00 +0.256 C BRANCH 22 23 ATOM 23 O LIG 1 -4.114 -3.312 1.121 0.00 0.00 -0.444 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.991 -4.624 1.481 0.00 0.00 +0.318 C ATOM 25 O LIG 1 -3.156 -5.413 1.062 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 -5.046 -4.973 2.486 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 16 17 BRANCH 16 27 ATOM 27 O LIG 1 -2.460 -1.449 -2.345 0.00 0.00 -0.446 OA BRANCH 27 28 ATOM 28 C LIG 1 -3.369 -1.043 -3.281 0.00 0.00 +0.318 C ATOM 29 O LIG 1 -4.175 -0.131 -3.157 0.00 0.00 -0.250 OA ATOM 30 C LIG 1 -3.241 -1.888 -4.512 0.00 0.00 +0.121 C ENDBRANCH 27 28 ENDBRANCH 16 27 ENDBRANCH 3 16 BRANCH 5 31 ATOM 31 O LIG 1 1.893 1.593 -1.300 0.00 0.00 -0.450 OA BRANCH 31 32 ATOM 32 C LIG 1 3.254 1.489 -1.296 0.00 0.00 +0.318 C ATOM 33 O LIG 1 3.907 0.561 -0.838 0.00 0.00 -0.250 OA ATOM 34 C LIG 1 3.856 2.699 -1.946 0.00 0.00 +0.121 C ENDBRANCH 31 32 ENDBRANCH 5 31 BRANCH 1 35 ATOM 35 S LIG 1 -0.161 0.342 3.195 0.00 0.00 -0.077 S BRANCH 35 39 ATOM 36 C LIG 1 -3.947 -2.012 4.118 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.038 -0.732 3.570 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -2.878 -0.011 3.287 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -1.627 -0.570 3.552 0.00 0.00 +0.028 A ATOM 40 C LIG 1 -1.537 -1.849 4.100 0.00 0.00 +0.006 A ATOM 41 C LIG 1 -2.697 -2.571 4.383 0.00 0.00 +0.001 A ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 16 ENDMDL MODEL 4930 REMARK Name = DCSD004874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.963 0.684 0.655 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.189 0.248 1.465 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -2.342 1.010 2.784 0.00 0.00 +0.001 C BRANCH 3 4 ATOM 4 C LIG 1 -3.600 0.616 3.568 0.00 0.00 +0.012 C BRANCH 4 5 ATOM 5 C LIG 1 -3.731 1.359 4.895 0.00 0.00 +0.065 C BRANCH 5 6 ATOM 6 S LIG 1 -5.236 0.835 5.768 0.00 0.00 -0.077 S BRANCH 6 7 ATOM 7 C LIG 1 -5.143 1.868 7.192 0.00 0.00 +0.199 C ATOM 8 O LIG 1 -4.238 2.670 7.389 0.00 0.00 -0.284 OA ATOM 9 C LIG 1 -6.285 1.669 8.148 0.00 0.00 +0.085 C ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 -0.850 -0.024 -0.698 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 0.342 0.453 -1.534 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 0.473 -0.272 -2.875 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 1.695 0.220 -3.654 0.00 0.00 +0.003 C BRANCH 13 14 ATOM 14 C LIG 1 1.809 -0.478 -5.007 0.00 0.00 +0.035 C BRANCH 14 15 ATOM 15 C LIG 1 3.046 -0.025 -5.770 0.00 0.00 +0.182 C BRANCH 15 16 ATOM 16 O LIG 1 3.101 -0.720 -7.008 0.00 0.00 -0.220 OA ATOM 17 H LIG 1 3.898 -0.410 -7.469 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 13 ENDMDL MODEL 4931 REMARK Name = DCSD004875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.254 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.249 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.206 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.336 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.203 C ATOM 6 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.243 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.281 0.759 1.825 0.00 0.00 -0.444 OA BRANCH 7 8 ATOM 8 C LIG 1 1.941 0.454 2.981 0.00 0.00 +0.318 C ATOM 9 O LIG 1 1.976 -0.641 3.526 0.00 0.00 -0.250 OA ATOM 10 C LIG 1 2.637 1.674 3.504 0.00 0.00 +0.121 C ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 3.030 -1.927 0.210 0.00 0.00 +0.318 C ATOM 13 O LIG 1 2.368 -2.941 0.383 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 4.526 -1.879 0.290 0.00 0.00 +0.121 C ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 3 15 ATOM 15 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.108 S BRANCH 15 16 ATOM 16 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.060 C ATOM 17 C LIG 1 0.991 1.619 -5.133 0.00 0.00 +0.013 C ENDBRANCH 15 16 ENDBRANCH 3 15 BRANCH 5 18 ATOM 18 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.242 C BRANCH 18 19 ATOM 19 O LIG 1 -2.751 2.577 -0.906 0.00 0.00 -0.446 OA BRANCH 19 20 ATOM 20 C LIG 1 -4.024 3.015 -1.162 0.00 0.00 +0.318 C ATOM 21 O LIG 1 -5.049 2.567 -0.665 0.00 0.00 -0.250 OA ATOM 22 C LIG 1 -3.993 4.139 -2.152 0.00 0.00 +0.121 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 5 18 BRANCH 6 23 ATOM 23 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.446 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.754 -0.600 3.291 0.00 0.00 +0.318 C ATOM 25 O LIG 1 -1.799 -1.788 3.003 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 -2.160 -0.042 4.621 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 6 23 TORSDOF 11 ENDMDL MODEL 4932 REMARK Name = DCSD004877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.282 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.333 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.312 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.206 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.243 C ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.439 OA BRANCH 7 8 ATOM 8 C LIG 1 0.678 -3.302 0.119 0.00 0.00 +0.341 C ATOM 9 O LIG 1 1.803 -3.389 0.586 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 C LIG 1 -0.011 -4.426 -0.563 0.00 0.00 +0.076 A ATOM 11 C LIG 1 -0.936 -4.167 -1.574 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -1.583 -5.223 -2.215 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.305 -6.539 -1.845 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.380 -6.798 -0.834 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.267 -5.742 -0.193 0.00 0.00 +0.006 A ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 3 16 ATOM 16 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.935 1.715 2.760 0.00 0.00 +0.142 A ATOM 18 C LIG 1 -0.562 3.044 2.959 0.00 0.00 +0.040 A ATOM 19 C LIG 1 -1.429 3.922 3.609 0.00 0.00 +0.040 A ATOM 20 C LIG 1 -2.670 3.471 4.059 0.00 0.00 +0.139 A ATOM 21 C LIG 1 -3.043 2.142 3.860 0.00 0.00 +0.040 A ATOM 22 C LIG 1 -2.175 1.264 3.210 0.00 0.00 +0.040 A BRANCH 20 23 ATOM 23 O LIG 1 -3.517 4.327 4.694 0.00 0.00 -0.471 OA ATOM 24 C LIG 1 -3.072 5.672 4.864 0.00 0.00 +0.253 C ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 3 16 BRANCH 1 25 ATOM 25 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.441 OA BRANCH 25 26 ATOM 26 C LIG 1 3.247 0.384 0.751 0.00 0.00 +0.341 C ATOM 27 O LIG 1 3.757 -0.712 0.579 0.00 0.00 -0.245 OA BRANCH 26 31 ATOM 28 C LIG 1 5.259 3.631 2.670 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.299 3.886 1.691 0.00 0.00 +0.000 A ATOM 30 C LIG 1 3.643 2.827 1.064 0.00 0.00 +0.006 A ATOM 31 C LIG 1 3.946 1.512 1.418 0.00 0.00 +0.076 A ATOM 32 C LIG 1 4.906 1.257 2.397 0.00 0.00 +0.006 A ATOM 33 C LIG 1 5.562 2.316 3.024 0.00 0.00 +0.000 A ENDBRANCH 26 31 ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 5 34 ATOM 34 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 34 35 ATOM 35 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.443 OA BRANCH 35 36 ATOM 36 C LIG 1 -2.589 3.801 -0.463 0.00 0.00 +0.341 C ATOM 37 O LIG 1 -1.611 4.430 -0.835 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.684 4.398 0.342 0.00 0.00 +0.076 A ATOM 39 C LIG 1 -4.771 3.615 0.731 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -5.799 4.177 1.488 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.741 5.521 1.856 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -4.654 6.304 1.467 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -3.625 5.742 0.711 0.00 0.00 +0.006 A ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 5 34 BRANCH 6 44 ATOM 44 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.443 OA BRANCH 44 45 ATOM 45 C LIG 1 1.601 0.773 -3.189 0.00 0.00 +0.341 C ATOM 46 O LIG 1 1.497 -0.389 -3.551 0.00 0.00 -0.245 OA BRANCH 45 47 ATOM 47 C LIG 1 2.376 1.794 -3.940 0.00 0.00 +0.076 A ATOM 48 C LIG 1 2.449 3.103 -3.464 0.00 0.00 +0.006 A ATOM 49 C LIG 1 3.177 4.061 -4.168 0.00 0.00 +0.000 A ATOM 50 C LIG 1 3.832 3.711 -5.349 0.00 0.00 +0.000 A ATOM 51 C LIG 1 3.759 2.401 -5.825 0.00 0.00 +0.000 A ATOM 52 C LIG 1 3.031 1.443 -5.120 0.00 0.00 +0.006 A ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 6 44 TORSDOF 16 ENDMDL MODEL 4933 REMARK Name = DCSD004879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.282 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.333 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.314 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.195 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.242 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.441 OA BRANCH 7 8 ATOM 8 C LIG 1 3.247 0.384 0.751 0.00 0.00 +0.341 C ATOM 9 O LIG 1 3.757 -0.712 0.579 0.00 0.00 -0.245 OA BRANCH 8 13 ATOM 10 C LIG 1 5.259 3.631 2.670 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.954 3.796 2.204 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.298 2.737 1.578 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.946 1.512 1.418 0.00 0.00 +0.076 A ATOM 14 C LIG 1 5.250 1.347 1.883 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.907 2.406 2.510 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 16 ATOM 16 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.439 OA BRANCH 16 17 ATOM 17 C LIG 1 0.678 -3.302 0.119 0.00 0.00 +0.341 C ATOM 18 O LIG 1 1.803 -3.389 0.586 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 C LIG 1 -0.011 -4.426 -0.563 0.00 0.00 +0.076 A ATOM 20 C LIG 1 -0.936 -4.167 -1.574 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -1.583 -5.223 -2.215 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.305 -6.539 -1.845 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -0.380 -6.798 -0.834 0.00 0.00 +0.000 A ATOM 24 C LIG 1 0.267 -5.742 -0.193 0.00 0.00 +0.006 A ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 3 25 ATOM 25 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.450 OA BRANCH 25 26 ATOM 26 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.142 A ATOM 27 C LIG 1 -0.197 1.236 4.483 0.00 0.00 +0.040 A ATOM 28 C LIG 1 -0.902 1.694 5.596 0.00 0.00 +0.040 A ATOM 29 C LIG 1 -2.184 2.223 5.441 0.00 0.00 +0.139 A ATOM 30 C LIG 1 -2.761 2.292 4.173 0.00 0.00 +0.040 A ATOM 31 C LIG 1 -2.056 1.833 3.060 0.00 0.00 +0.040 A BRANCH 29 32 ATOM 32 O LIG 1 -2.872 2.670 6.527 0.00 0.00 -0.471 OA ATOM 33 C LIG 1 -2.223 2.569 7.793 0.00 0.00 +0.253 C ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 3 25 BRANCH 5 34 ATOM 34 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.215 C BRANCH 34 35 ATOM 35 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 36 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 34 35 ENDBRANCH 5 34 BRANCH 6 37 ATOM 37 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.443 OA BRANCH 37 38 ATOM 38 C LIG 1 1.601 0.773 -3.189 0.00 0.00 +0.341 C ATOM 39 O LIG 1 1.497 -0.389 -3.551 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 C LIG 1 2.376 1.794 -3.940 0.00 0.00 +0.076 A ATOM 41 C LIG 1 2.982 2.849 -3.258 0.00 0.00 +0.006 A ATOM 42 C LIG 1 3.710 3.807 -3.963 0.00 0.00 +0.000 A ATOM 43 C LIG 1 3.832 3.711 -5.349 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.226 2.655 -6.030 0.00 0.00 +0.000 A ATOM 45 C LIG 1 2.498 1.697 -5.326 0.00 0.00 +0.006 A ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 14 ENDMDL MODEL 4934 REMARK Name = DCSD004880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.220 0.461 -0.675 0.00 0.00 +0.189 C ATOM 2 O LIG 1 -0.559 -0.672 -1.246 0.00 0.00 -0.340 OA ATOM 3 C LIG 1 0.863 -0.524 -1.311 0.00 0.00 +0.182 C ATOM 4 C LIG 1 1.433 -0.393 0.104 0.00 0.00 +0.213 C ATOM 5 C LIG 1 0.786 0.796 0.818 0.00 0.00 +0.208 C ATOM 6 C LIG 1 -0.747 0.711 0.769 0.00 0.00 +0.166 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -1.207 -0.333 1.663 0.00 0.00 -0.201 N ATOM 8 H LIG 1 -0.926 -1.289 1.476 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -2.009 -0.086 2.758 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.433 1.006 3.121 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 -2.364 -1.309 3.537 0.00 0.00 +0.096 C ENDBRANCH 6 7 BRANCH 4 12 ATOM 12 O LIG 1 2.844 -0.175 0.046 0.00 0.00 -0.218 OA ATOM 13 H LIG 1 2.973 0.648 -0.448 0.00 0.00 +0.000 HD ENDBRANCH 4 12 BRANCH 5 14 ATOM 14 O LIG 1 1.219 0.836 2.176 0.00 0.00 -0.218 OA ATOM 15 H LIG 1 0.817 1.625 2.570 0.00 0.00 +0.000 HD ENDBRANCH 5 14 BRANCH 1 16 ATOM 16 S LIG 1 -3.031 0.199 -0.729 0.00 0.00 -0.083 S BRANCH 16 20 ATOM 17 C LIG 1 -3.551 -0.452 -5.206 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -3.921 -1.453 -4.308 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -3.761 -1.254 -2.937 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -3.233 -0.053 -2.463 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -2.863 0.948 -3.361 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -3.022 0.749 -4.732 0.00 0.00 +0.001 A ENDBRANCH 16 20 ENDBRANCH 1 16 BRANCH 3 23 ATOM 23 C LIG 1 1.411 -1.731 -2.063 0.00 0.00 +0.214 C BRANCH 23 24 ATOM 24 O LIG 1 0.818 -1.770 -3.349 0.00 0.00 -0.218 OA ATOM 25 H LIG 1 1.182 -2.546 -3.807 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 7 ENDMDL MODEL 4935 REMARK Name = DCSD004881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.969 1.204 0.573 0.00 0.00 +0.311 C ATOM 2 O LIG 1 -1.451 -0.109 0.874 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.409 -1.085 0.970 0.00 0.00 +0.184 C ATOM 4 C LIG 1 0.354 -1.196 -0.355 0.00 0.00 +0.214 C ATOM 5 C LIG 1 0.882 0.167 -0.816 0.00 0.00 +0.211 C ATOM 6 C LIG 1 -0.234 1.214 -0.774 0.00 0.00 +0.198 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 0.271 2.532 -1.085 0.00 0.00 -0.198 N ATOM 8 H LIG 1 1.218 2.766 -0.803 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.473 3.489 -1.748 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -1.624 3.365 -2.151 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 0.247 4.779 -1.961 0.00 0.00 +0.096 C ENDBRANCH 6 7 BRANCH 4 12 ATOM 12 O LIG 1 1.469 -2.073 -0.212 0.00 0.00 -0.218 OA ATOM 13 H LIG 1 2.052 -1.673 0.451 0.00 0.00 +0.000 HD ENDBRANCH 4 12 BRANCH 5 14 ATOM 14 O LIG 1 1.354 0.050 -2.159 0.00 0.00 -0.218 OA ATOM 15 H LIG 1 0.593 -0.225 -2.692 0.00 0.00 +0.000 HD ENDBRANCH 5 14 BRANCH 1 16 ATOM 16 O LIG 1 -2.025 2.163 0.563 0.00 0.00 -0.451 OA BRANCH 16 20 ATOM 17 C LIG 1 -2.953 3.941 4.205 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -2.537 4.728 3.131 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -2.226 4.131 1.909 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -2.332 2.748 1.762 0.00 0.00 +0.141 A ATOM 21 C LIG 1 -2.748 1.962 2.836 0.00 0.00 +0.037 A ATOM 22 C LIG 1 -3.059 2.558 4.058 0.00 0.00 +0.003 A ENDBRANCH 16 20 ENDBRANCH 1 16 BRANCH 3 23 ATOM 23 C LIG 1 -1.068 -2.404 1.363 0.00 0.00 +0.214 C BRANCH 23 24 ATOM 24 O LIG 1 -1.739 -2.221 2.596 0.00 0.00 -0.218 OA ATOM 25 H LIG 1 -2.151 -3.071 2.827 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 7 ENDMDL MODEL 4936 REMARK Name = DCSD004882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.616 1.050 -0.114 0.00 0.00 +0.179 C ATOM 2 O LIG 1 -1.341 -0.014 -0.960 0.00 0.00 -0.333 OA ATOM 3 C LIG 1 -0.642 -0.980 -0.148 0.00 0.00 +0.286 C ATOM 4 O LIG 1 0.447 -1.583 -0.845 0.00 0.00 -0.316 OA ATOM 5 C LIG 1 1.624 -0.851 -0.475 0.00 0.00 +0.189 C ATOM 6 O LIG 1 1.312 0.063 0.587 0.00 0.00 -0.336 OA ATOM 7 C LIG 1 2.129 -0.047 -1.697 0.00 0.00 +0.061 C ATOM 8 C LIG 1 2.697 -1.851 0.019 0.00 0.00 +0.061 C ATOM 9 C LIG 1 -0.014 -0.248 1.019 0.00 0.00 +0.218 C ATOM 10 C LIG 1 -0.832 0.980 1.081 0.00 0.00 +0.207 C ATOM 11 O LIG 1 -1.271 1.425 2.163 0.00 0.00 -0.218 OA ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 -5.514 2.728 -1.893 0.00 0.00 +0.061 C ATOM 13 C LIG 1 -4.005 3.104 -1.900 0.00 0.00 +0.188 C ATOM 14 O LIG 1 -3.209 1.857 -1.797 0.00 0.00 -0.332 OA ATOM 15 C LIG 1 -2.493 2.055 -0.632 0.00 0.00 +0.177 C ATOM 16 C LIG 1 -2.853 3.286 -0.122 0.00 0.00 +0.177 C ATOM 17 O LIG 1 -3.739 4.014 -0.772 0.00 0.00 -0.332 OA ATOM 18 C LIG 1 -3.626 3.825 -3.225 0.00 0.00 +0.061 C ENDBRANCH 1 15 TORSDOF 1 ENDMDL MODEL 4937 REMARK Name = DCSD004883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.616 1.050 -0.114 0.00 0.00 +0.179 C ATOM 2 O LIG 1 -1.341 -0.014 -0.960 0.00 0.00 -0.333 OA ATOM 3 C LIG 1 -0.642 -0.980 -0.148 0.00 0.00 +0.286 C ATOM 4 O LIG 1 0.447 -1.583 -0.845 0.00 0.00 -0.316 OA ATOM 5 C LIG 1 1.624 -0.851 -0.475 0.00 0.00 +0.189 C ATOM 6 O LIG 1 1.312 0.063 0.587 0.00 0.00 -0.336 OA ATOM 7 C LIG 1 2.129 -0.047 -1.697 0.00 0.00 +0.061 C ATOM 8 C LIG 1 2.697 -1.851 0.019 0.00 0.00 +0.061 C ATOM 9 C LIG 1 -0.014 -0.248 1.019 0.00 0.00 +0.218 C ATOM 10 C LIG 1 -0.832 0.980 1.081 0.00 0.00 +0.207 C ATOM 11 O LIG 1 -1.271 1.425 2.163 0.00 0.00 -0.218 OA ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 -5.514 2.728 -1.893 0.00 0.00 +0.061 C ATOM 13 C LIG 1 -4.005 3.104 -1.900 0.00 0.00 +0.188 C ATOM 14 O LIG 1 -3.209 1.857 -1.797 0.00 0.00 -0.332 OA ATOM 15 C LIG 1 -2.493 2.055 -0.632 0.00 0.00 +0.177 C ATOM 16 C LIG 1 -2.853 3.286 -0.122 0.00 0.00 +0.177 C ATOM 17 O LIG 1 -3.739 4.014 -0.772 0.00 0.00 -0.332 OA ATOM 18 C LIG 1 -3.626 3.825 -3.225 0.00 0.00 +0.061 C ENDBRANCH 1 15 TORSDOF 1 ENDMDL MODEL 4938 REMARK Name = DCSD004884 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.324 0.826 -0.761 0.00 0.00 +0.000 C ATOM 2 C LIG 1 1.948 0.698 0.679 0.00 0.00 +0.000 C ATOM 3 C LIG 1 0.445 0.455 0.924 0.00 0.00 +0.000 C ATOM 4 C LIG 1 -0.095 -0.565 -0.100 0.00 0.00 +0.000 C ATOM 5 C LIG 1 0.121 -0.086 -1.594 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -0.907 1.001 -1.992 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -0.045 -1.323 -2.529 0.00 0.00 +0.000 C ATOM 8 C LIG 1 0.390 -1.085 -3.974 0.00 0.00 +0.000 C ATOM 9 C LIG 1 1.825 -0.576 -4.044 0.00 0.00 +0.000 C ATOM 10 C LIG 1 2.004 0.689 -3.210 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.559 -0.896 0.226 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.675 -1.512 1.611 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.157 -0.610 2.740 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -1.069 -1.466 4.026 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -1.990 0.624 3.042 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -1.209 1.662 3.374 0.00 0.00 +0.000 C ATOM 17 C LIG 1 0.242 1.305 3.309 0.00 0.00 +0.000 C ATOM 18 C LIG 1 0.222 0.041 2.417 0.00 0.00 +0.000 C ATOM 19 C LIG 1 1.525 0.497 -1.790 0.00 0.00 +0.000 C ENDROOT BRANCH 15 20 ATOM 20 C LIG 1 -3.478 0.620 3.051 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -3.991 0.857 4.475 0.00 0.00 +0.000 C BRANCH 20 22 ATOM 22 C LIG 1 -4.065 1.679 2.099 0.00 0.00 +0.000 C BRANCH 22 23 ATOM 23 C LIG 1 -5.516 1.417 1.710 0.00 0.00 +0.000 C ATOM 24 O LIG 1 -6.459 1.930 2.310 0.00 0.00 +0.000 OA BRANCH 23 25 ATOM 25 C LIG 1 -5.718 0.534 0.485 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 C LIG 1 -7.044 -0.241 0.491 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -7.178 -1.059 -0.795 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -7.142 -1.168 1.706 0.00 0.00 +0.000 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 15 20 BRANCH 9 29 ATOM 29 O LIG 1 2.708 -1.576 -3.545 0.00 0.00 +0.000 OA BRANCH 29 30 ATOM 30 SI LIG 1 3.121 -2.875 -4.520 0.00 0.00 +0.000 Si ATOM 31 C LIG 1 1.758 -4.171 -4.543 0.00 0.00 +0.000 C ATOM 32 C LIG 1 3.389 -2.281 -6.288 0.00 0.00 +0.000 C BRANCH 30 33 ATOM 33 C LIG 1 4.712 -3.690 -3.933 0.00 0.00 +0.000 C ATOM 34 C LIG 1 5.063 -4.888 -4.843 0.00 0.00 +0.000 C ATOM 35 C LIG 1 4.547 -4.197 -2.483 0.00 0.00 +0.000 C ATOM 36 C LIG 1 5.877 -2.676 -3.976 0.00 0.00 +0.000 C ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 9 29 TORSDOF 8 ENDMDL MODEL 4939 REMARK Name = DCSD004885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.717 0.832 -0.719 0.00 0.00 +0.217 C ATOM 2 C LIG 1 0.874 -0.699 -0.738 0.00 0.00 +0.225 C ATOM 3 C LIG 1 -0.501 -1.421 -0.736 0.00 0.00 +0.232 C ATOM 4 S LIG 1 -1.443 -1.005 0.793 0.00 0.00 -0.102 S ATOM 5 C LIG 1 -1.420 0.830 0.724 0.00 0.00 +0.116 C ATOM 6 O LIG 1 -0.294 -2.725 -0.755 0.00 0.00 -0.208 OA ATOM 7 C LIG 1 -0.004 1.390 0.514 0.00 0.00 +0.197 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 2.006 1.445 -0.802 0.00 0.00 -0.217 OA ATOM 9 H LIG 1 1.849 2.397 -0.882 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 2 10 ATOM 10 O LIG 1 1.692 -1.100 0.366 0.00 0.00 -0.217 OA ATOM 11 H LIG 1 1.762 -2.063 0.314 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 7 12 ATOM 12 O LIG 1 0.779 1.141 1.686 0.00 0.00 -0.219 OA ATOM 13 H LIG 1 0.280 1.511 2.428 0.00 0.00 +0.000 HD ENDBRANCH 7 12 BRANCH 5 14 ATOM 14 C LIG 1 -2.415 1.333 -0.320 0.00 0.00 +0.196 C BRANCH 14 15 ATOM 15 O LIG 1 -3.724 1.155 0.186 0.00 0.00 -0.219 OA ATOM 16 H LIG 1 -4.340 1.481 -0.493 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 4940 REMARK Name = DCSD004886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.952 1.075 -0.445 0.00 0.00 +0.247 C ATOM 2 O LIG 1 0.441 1.307 -0.643 0.00 0.00 -0.332 OA ATOM 3 C LIG 1 1.130 0.147 -1.121 0.00 0.00 +0.196 C ATOM 4 C LIG 1 1.046 -0.976 -0.082 0.00 0.00 +0.222 C ATOM 5 C LIG 1 -0.426 -1.301 0.189 0.00 0.00 +0.219 C ATOM 6 C LIG 1 -1.208 -0.040 0.569 0.00 0.00 +0.223 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.445 2.387 0.072 0.00 0.00 +0.347 C ATOM 8 O LIG 1 -0.724 3.348 0.302 0.00 0.00 -0.247 OA BRANCH 7 9 ATOM 9 O LIG 1 -2.797 2.331 0.239 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 -3.406 3.529 0.733 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 11 ATOM 11 O LIG 1 1.645 -0.553 1.145 0.00 0.00 -0.217 OA ATOM 12 H LIG 1 2.571 -0.356 0.941 0.00 0.00 +0.000 HD ENDBRANCH 4 11 BRANCH 5 13 ATOM 13 O LIG 1 -0.535 -2.254 1.244 0.00 0.00 -0.217 OA ATOM 14 H LIG 1 -0.029 -3.033 0.965 0.00 0.00 +0.000 HD ENDBRANCH 5 13 BRANCH 6 15 ATOM 15 O LIG 1 -2.603 -0.338 0.573 0.00 0.00 -0.217 OA ATOM 16 H LIG 1 -2.825 -0.621 -0.327 0.00 0.00 +0.000 HD ENDBRANCH 6 15 BRANCH 3 17 ATOM 17 S LIG 1 2.867 0.548 -1.507 0.00 0.00 -0.110 S BRANCH 17 18 ATOM 18 C LIG 1 2.564 1.857 -2.714 0.00 0.00 +0.050 C ATOM 19 C LIG 1 2.190 1.241 -4.057 0.00 0.00 +0.012 C ATOM 20 C LIG 1 3.798 2.743 -2.833 0.00 0.00 +0.012 C ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 7 ENDMDL MODEL 4941 REMARK Name = DCSD004887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.282 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.335 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.312 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.206 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.243 C ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.439 OA BRANCH 7 8 ATOM 8 C LIG 1 0.678 -3.302 0.119 0.00 0.00 +0.341 C ATOM 9 O LIG 1 1.803 -3.389 0.586 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 C LIG 1 -0.011 -4.426 -0.563 0.00 0.00 +0.076 A ATOM 11 C LIG 1 -0.936 -4.167 -1.574 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -1.583 -5.223 -2.215 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.305 -6.539 -1.845 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.380 -6.798 -0.834 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.267 -5.742 -0.193 0.00 0.00 +0.006 A ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 1 16 ATOM 16 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.441 OA BRANCH 16 17 ATOM 17 C LIG 1 3.247 0.384 0.751 0.00 0.00 +0.341 C ATOM 18 O LIG 1 3.757 -0.712 0.579 0.00 0.00 -0.245 OA BRANCH 17 22 ATOM 19 C LIG 1 5.259 3.631 2.670 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.299 3.886 1.691 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.643 2.827 1.064 0.00 0.00 +0.006 A ATOM 22 C LIG 1 3.946 1.512 1.418 0.00 0.00 +0.076 A ATOM 23 C LIG 1 4.906 1.257 2.397 0.00 0.00 +0.006 A ATOM 24 C LIG 1 5.562 2.316 3.024 0.00 0.00 +0.000 A ENDBRANCH 17 22 ENDBRANCH 16 17 ENDBRANCH 1 16 BRANCH 3 25 ATOM 25 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.418 OA BRANCH 25 26 ATOM 26 C LIG 1 -0.873 1.439 3.079 0.00 0.00 +0.362 C ATOM 27 O LIG 1 -2.029 1.108 3.319 0.00 0.00 -0.246 OA BRANCH 26 28 ATOM 28 C LIG 1 -0.125 2.546 3.792 0.00 0.00 +0.288 C ATOM 29 CL LIG 1 0.343 3.775 2.599 0.00 0.00 -0.072 Cl ATOM 30 CL LIG 1 1.306 1.847 4.581 0.00 0.00 -0.072 Cl ATOM 31 CL LIG 1 -1.178 3.284 5.022 0.00 0.00 -0.072 Cl ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 3 25 BRANCH 5 32 ATOM 32 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 32 33 ATOM 33 O LIG 1 -1.194 2.698 -2.351 0.00 0.00 -0.443 OA BRANCH 33 34 ATOM 34 C LIG 1 -1.114 3.995 -1.935 0.00 0.00 +0.341 C ATOM 35 O LIG 1 -1.558 4.437 -0.887 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 C LIG 1 -0.403 4.832 -2.935 0.00 0.00 +0.076 A ATOM 37 C LIG 1 -0.467 4.505 -4.290 0.00 0.00 +0.006 A ATOM 38 C LIG 1 0.201 5.290 -5.229 0.00 0.00 +0.000 A ATOM 39 C LIG 1 0.932 6.403 -4.814 0.00 0.00 +0.000 A ATOM 40 C LIG 1 0.996 6.730 -3.459 0.00 0.00 +0.000 A ATOM 41 C LIG 1 0.329 5.944 -2.520 0.00 0.00 +0.006 A ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 5 32 BRANCH 6 42 ATOM 42 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.443 OA BRANCH 42 43 ATOM 43 C LIG 1 1.601 0.773 -3.189 0.00 0.00 +0.341 C ATOM 44 O LIG 1 1.497 -0.389 -3.551 0.00 0.00 -0.245 OA BRANCH 43 45 ATOM 45 C LIG 1 2.376 1.794 -3.940 0.00 0.00 +0.076 A ATOM 46 C LIG 1 2.982 2.849 -3.258 0.00 0.00 +0.006 A ATOM 47 C LIG 1 3.710 3.807 -3.963 0.00 0.00 +0.000 A ATOM 48 C LIG 1 3.832 3.711 -5.349 0.00 0.00 +0.000 A ATOM 49 C LIG 1 3.226 2.655 -6.030 0.00 0.00 +0.000 A ATOM 50 C LIG 1 2.498 1.697 -5.326 0.00 0.00 +0.006 A ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 6 42 TORSDOF 16 ENDMDL MODEL 4942 REMARK Name = DCSD004889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.967 0.059 0.733 0.00 0.00 +0.034 C ATOM 2 C LIG 1 1.545 0.443 0.272 0.00 0.00 +0.141 C ATOM 3 O LIG 1 1.050 1.583 0.878 0.00 0.00 -0.329 OA ATOM 4 C LIG 1 -0.192 2.089 0.564 0.00 0.00 +0.269 C ATOM 5 C LIG 1 -1.073 1.378 -0.315 0.00 0.00 +0.231 C ATOM 6 O LIG 1 -2.170 1.890 -0.641 0.00 0.00 -0.215 OA ATOM 7 C LIG 1 -0.698 0.055 -0.876 0.00 0.00 +0.197 C ATOM 8 O LIG 1 -1.239 -1.000 -0.066 0.00 0.00 -0.338 OA ATOM 9 C LIG 1 -0.320 -2.096 -0.182 0.00 0.00 +0.186 C ATOM 10 O LIG 1 0.904 -1.627 -0.769 0.00 0.00 -0.339 OA ATOM 11 C LIG 1 -0.932 -3.183 -1.099 0.00 0.00 +0.061 C ATOM 12 C LIG 1 -0.029 -2.659 1.230 0.00 0.00 +0.061 C ATOM 13 C LIG 1 0.799 -0.199 -0.864 0.00 0.00 +0.189 C ENDROOT BRANCH 4 14 ATOM 14 O LIG 1 -0.612 3.268 1.135 0.00 0.00 -0.326 OA ATOM 15 C LIG 1 0.482 4.014 1.564 0.00 0.00 +0.177 C ENDBRANCH 4 14 TORSDOF 1 ENDMDL MODEL 4943 REMARK Name = DCSD004890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.324 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.884 1.223 3.236 0.00 0.00 +0.192 C ATOM 3 C LIG 1 -1.776 2.417 2.880 0.00 0.00 +0.193 C ATOM 4 O LIG 1 -2.503 2.852 4.030 0.00 0.00 -0.314 OA ATOM 5 C LIG 1 -1.648 3.313 5.075 0.00 0.00 +0.333 C ATOM 6 C LIG 1 -0.726 2.194 5.559 0.00 0.00 +0.281 C ATOM 7 C LIG 1 0.048 1.572 4.397 0.00 0.00 +0.245 C BRANCH 7 8 ATOM 8 O LIG 1 0.683 0.373 4.845 0.00 0.00 -0.443 OA BRANCH 8 9 ATOM 9 C LIG 1 1.935 0.520 5.350 0.00 0.00 +0.341 C ATOM 10 O LIG 1 2.554 1.568 5.453 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 C LIG 1 2.482 -0.793 5.776 0.00 0.00 +0.076 A ATOM 12 C LIG 1 1.621 -1.794 6.226 0.00 0.00 +0.006 A ATOM 13 C LIG 1 2.135 -3.028 6.626 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.509 -3.260 6.577 0.00 0.00 +0.000 A ATOM 15 C LIG 1 4.370 -2.259 6.127 0.00 0.00 +0.000 A ATOM 16 C LIG 1 3.857 -1.025 5.727 0.00 0.00 +0.006 A ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 BRANCH 3 17 ATOM 17 C LIG 1 -2.802 2.068 1.806 0.00 0.00 +0.241 C BRANCH 17 18 ATOM 18 O LIG 1 -3.615 1.012 2.285 0.00 0.00 -0.443 OA BRANCH 18 19 ATOM 19 C LIG 1 -4.594 0.574 1.442 0.00 0.00 +0.341 C ATOM 20 O LIG 1 -4.822 1.011 0.325 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 C LIG 1 -5.373 -0.529 2.060 0.00 0.00 +0.076 A ATOM 22 C LIG 1 -5.053 -0.976 3.342 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -5.785 -2.012 3.923 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.836 -2.601 3.221 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.157 -2.154 1.939 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.425 -1.118 1.359 0.00 0.00 +0.006 A ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 BRANCH 6 27 ATOM 27 O LIG 1 -1.503 1.171 6.179 0.00 0.00 -0.439 OA BRANCH 27 28 ATOM 28 C LIG 1 -1.706 1.310 7.516 0.00 0.00 +0.341 C ATOM 29 O LIG 1 -1.290 2.218 8.218 0.00 0.00 -0.245 OA BRANCH 28 30 ATOM 30 C LIG 1 -2.523 0.185 8.039 0.00 0.00 +0.076 A ATOM 31 C LIG 1 -2.964 -0.817 7.175 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -3.732 -1.873 7.666 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.059 -1.927 9.021 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.618 -0.924 9.885 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.850 0.132 9.394 0.00 0.00 +0.006 A ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 6 27 BRANCH 5 36 ATOM 36 O LIG 1 -0.828 4.377 4.594 0.00 0.00 -0.450 OA BRANCH 36 37 ATOM 37 C LIG 1 -1.331 5.643 4.720 0.00 0.00 +0.142 A ATOM 38 C LIG 1 -0.644 6.595 5.473 0.00 0.00 +0.040 A ATOM 39 C LIG 1 -1.157 7.885 5.603 0.00 0.00 +0.040 A ATOM 40 C LIG 1 -2.359 8.224 4.980 0.00 0.00 +0.139 A ATOM 41 C LIG 1 -3.046 7.272 4.227 0.00 0.00 +0.040 A ATOM 42 C LIG 1 -2.532 5.982 4.097 0.00 0.00 +0.040 A BRANCH 40 43 ATOM 43 O LIG 1 -2.860 9.482 5.107 0.00 0.00 -0.471 OA ATOM 44 C LIG 1 -4.093 9.760 4.444 0.00 0.00 +0.253 C ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 ENDBRANCH 1 2 BRANCH 1 47 ATOM 45 C LIG 1 1.540 -0.381 -0.002 0.00 0.00 +0.256 C ATOM 46 C LIG 1 1.595 -0.723 1.486 0.00 0.00 +0.268 C ATOM 47 C LIG 1 0.230 -0.538 2.150 0.00 0.00 +0.281 C ATOM 48 O LIG 1 -0.777 -1.272 1.455 0.00 0.00 -0.323 OA ATOM 49 C LIG 1 -0.935 -0.840 0.102 0.00 0.00 +0.205 C ATOM 50 C LIG 1 0.359 -1.073 -0.684 0.00 0.00 +0.243 C BRANCH 50 51 ATOM 51 O LIG 1 0.241 -0.548 -2.004 0.00 0.00 -0.443 OA BRANCH 51 52 ATOM 52 C LIG 1 0.983 -1.169 -2.960 0.00 0.00 +0.341 C ATOM 53 O LIG 1 1.728 -2.121 -2.787 0.00 0.00 -0.245 OA BRANCH 52 54 ATOM 54 C LIG 1 0.773 -0.529 -4.283 0.00 0.00 +0.076 A ATOM 55 C LIG 1 0.465 0.830 -4.360 0.00 0.00 +0.006 A ATOM 56 C LIG 1 0.268 1.431 -5.603 0.00 0.00 +0.000 A ATOM 57 C LIG 1 0.378 0.673 -6.769 0.00 0.00 +0.000 A ATOM 58 C LIG 1 0.685 -0.685 -6.692 0.00 0.00 +0.000 A ATOM 59 C LIG 1 0.882 -1.286 -5.449 0.00 0.00 +0.006 A ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 50 51 BRANCH 49 60 ATOM 60 C LIG 1 -2.112 -1.615 -0.483 0.00 0.00 +0.242 C BRANCH 60 61 ATOM 61 O LIG 1 -2.616 -0.898 -1.595 0.00 0.00 -0.443 OA BRANCH 61 62 ATOM 62 C LIG 1 -3.680 -1.456 -2.241 0.00 0.00 +0.341 C ATOM 63 O LIG 1 -4.225 -2.507 -1.943 0.00 0.00 -0.245 OA BRANCH 62 64 ATOM 64 C LIG 1 -4.111 -0.611 -3.384 0.00 0.00 +0.076 A ATOM 65 C LIG 1 -3.439 0.579 -3.663 0.00 0.00 +0.006 A ATOM 66 C LIG 1 -3.844 1.372 -4.737 0.00 0.00 +0.000 A ATOM 67 C LIG 1 -4.920 0.976 -5.530 0.00 0.00 +0.000 A ATOM 68 C LIG 1 -5.592 -0.214 -5.251 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -5.187 -1.008 -4.177 0.00 0.00 +0.006 A ENDBRANCH 62 64 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 49 60 BRANCH 45 70 ATOM 70 O LIG 1 1.386 1.032 -0.153 0.00 0.00 -0.441 OA BRANCH 70 71 ATOM 71 C LIG 1 2.538 1.747 -0.227 0.00 0.00 +0.341 C ATOM 72 O LIG 1 3.672 1.296 -0.176 0.00 0.00 -0.245 OA BRANCH 71 76 ATOM 73 C LIG 1 1.689 5.913 -0.672 0.00 0.00 +0.000 A ATOM 74 C LIG 1 0.644 4.994 -0.577 0.00 0.00 +0.000 A ATOM 75 C LIG 1 0.921 3.635 -0.432 0.00 0.00 +0.006 A ATOM 76 C LIG 1 2.243 3.194 -0.382 0.00 0.00 +0.076 A ATOM 77 C LIG 1 3.289 4.113 -0.476 0.00 0.00 +0.006 A ATOM 78 C LIG 1 3.012 5.472 -0.621 0.00 0.00 +0.000 A ENDBRANCH 71 76 ENDBRANCH 70 71 ENDBRANCH 45 70 BRANCH 46 79 ATOM 79 O LIG 1 2.009 -2.082 1.620 0.00 0.00 -0.440 OA BRANCH 79 80 ATOM 80 C LIG 1 3.352 -2.288 1.681 0.00 0.00 +0.341 C ATOM 81 O LIG 1 4.216 -1.427 1.633 0.00 0.00 -0.245 OA BRANCH 80 82 ATOM 82 C LIG 1 3.651 -3.736 1.817 0.00 0.00 +0.076 A ATOM 83 C LIG 1 2.786 -4.682 1.266 0.00 0.00 +0.006 A ATOM 84 C LIG 1 3.067 -6.042 1.393 0.00 0.00 +0.000 A ATOM 85 C LIG 1 4.212 -6.457 2.072 0.00 0.00 +0.000 A ATOM 86 C LIG 1 5.077 -5.511 2.624 0.00 0.00 +0.000 A ATOM 87 C LIG 1 4.796 -4.151 2.496 0.00 0.00 +0.006 A ENDBRANCH 80 82 ENDBRANCH 79 80 ENDBRANCH 46 79 ENDBRANCH 1 47 TORSDOF 28 ENDMDL MODEL 4944 REMARK Name = DCSD004891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.328 -0.427 1.238 0.00 0.00 +0.232 C ATOM 2 C LIG 1 -0.276 -1.542 1.281 0.00 0.00 +0.231 C ATOM 3 C LIG 1 -0.145 -2.149 -0.123 0.00 0.00 +0.197 C ATOM 4 O LIG 1 0.192 -1.133 -1.073 0.00 0.00 -0.340 OA ATOM 5 C LIG 1 -0.822 -0.125 -1.206 0.00 0.00 +0.177 C ATOM 6 C LIG 1 -0.345 0.859 -2.270 0.00 0.00 +0.177 C ATOM 7 O LIG 1 0.782 1.598 -1.798 0.00 0.00 -0.324 OA ATOM 8 C LIG 1 0.486 2.259 -0.566 0.00 0.00 +0.260 C ATOM 9 O LIG 1 0.126 1.347 0.474 0.00 0.00 -0.323 OA ATOM 10 C LIG 1 -1.043 0.594 0.132 0.00 0.00 +0.190 C ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 1.726 2.957 -0.130 0.00 0.00 +0.034 A ATOM 12 C LIG 1 1.967 4.269 -0.536 0.00 0.00 +0.001 A ATOM 13 C LIG 1 3.130 4.923 -0.128 0.00 0.00 -0.000 A ATOM 14 C LIG 1 4.051 4.265 0.686 0.00 0.00 +0.000 A ATOM 15 C LIG 1 3.810 2.953 1.093 0.00 0.00 -0.000 A ATOM 16 C LIG 1 2.648 2.299 0.685 0.00 0.00 +0.001 A ENDBRANCH 8 11 BRANCH 2 17 ATOM 17 O LIG 1 0.971 -0.989 1.704 0.00 0.00 -0.216 OA ATOM 18 H LIG 1 0.820 -0.616 2.585 0.00 0.00 +0.000 HD ENDBRANCH 2 17 BRANCH 1 19 ATOM 19 O LIG 1 -2.634 -0.966 1.075 0.00 0.00 -0.444 OA BRANCH 19 20 ATOM 20 C LIG 1 -3.290 -1.297 2.221 0.00 0.00 +0.341 C ATOM 21 O LIG 1 -2.860 -1.172 3.357 0.00 0.00 -0.245 OA BRANCH 20 25 ATOM 22 C LIG 1 -7.162 -2.881 1.343 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.322 -2.477 0.305 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.059 -1.960 0.592 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -4.635 -1.847 1.916 0.00 0.00 +0.076 A ATOM 26 C LIG 1 -5.475 -2.251 2.954 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -6.739 -2.768 2.667 0.00 0.00 +0.000 A ENDBRANCH 20 25 ENDBRANCH 19 20 ENDBRANCH 1 19 BRANCH 3 28 ATOM 28 S LIG 1 1.097 -3.485 -0.145 0.00 0.00 -0.110 S BRANCH 28 29 ATOM 29 C LIG 1 0.966 -3.925 -1.891 0.00 0.00 +0.050 C ATOM 30 C LIG 1 -0.271 -4.788 -2.112 0.00 0.00 +0.012 C ATOM 31 C LIG 1 2.233 -4.645 -2.337 0.00 0.00 +0.012 C ENDBRANCH 28 29 ENDBRANCH 3 28 TORSDOF 7 ENDMDL MODEL 4945 REMARK Name = DCSD004892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.282 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.336 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.312 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.206 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.243 C ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.439 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.242 -3.300 0.925 0.00 0.00 +0.341 C ATOM 9 O LIG 1 0.071 -3.387 2.102 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 C LIG 1 -0.827 -4.426 0.153 0.00 0.00 +0.076 A ATOM 11 C LIG 1 -1.161 -4.251 -1.190 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -1.711 -5.309 -1.915 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.927 -6.540 -1.297 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.593 -6.715 0.046 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -1.043 -5.657 0.771 0.00 0.00 +0.006 A ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 3 16 ATOM 16 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.417 OA BRANCH 16 17 ATOM 17 C LIG 1 0.383 0.524 3.357 0.00 0.00 +0.343 C ATOM 18 O LIG 1 0.333 -0.581 3.875 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 C LIG 1 0.980 1.709 4.024 0.00 0.00 +0.076 A ATOM 20 C LIG 1 0.498 2.986 3.737 0.00 0.00 +0.006 A ATOM 21 C LIG 1 1.058 4.099 4.364 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.101 3.935 5.276 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.583 2.658 5.562 0.00 0.00 +0.000 A ATOM 24 C LIG 1 2.022 1.545 4.936 0.00 0.00 +0.006 A ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 3 16 BRANCH 1 25 ATOM 25 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.441 OA BRANCH 25 26 ATOM 26 C LIG 1 3.247 0.384 0.751 0.00 0.00 +0.341 C ATOM 27 O LIG 1 3.757 -0.712 0.579 0.00 0.00 -0.245 OA BRANCH 26 31 ATOM 28 C LIG 1 5.259 3.631 2.670 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.299 3.886 1.691 0.00 0.00 +0.000 A ATOM 30 C LIG 1 3.643 2.827 1.064 0.00 0.00 +0.006 A ATOM 31 C LIG 1 3.946 1.512 1.418 0.00 0.00 +0.076 A ATOM 32 C LIG 1 4.906 1.257 2.397 0.00 0.00 +0.006 A ATOM 33 C LIG 1 5.562 2.316 3.024 0.00 0.00 +0.000 A ENDBRANCH 26 31 ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 5 34 ATOM 34 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 34 35 ATOM 35 O LIG 1 -2.449 0.746 -2.214 0.00 0.00 -0.443 OA BRANCH 35 36 ATOM 36 C LIG 1 -3.402 1.107 -3.122 0.00 0.00 +0.341 C ATOM 37 O LIG 1 -3.777 2.246 -3.347 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.946 -0.084 -3.822 0.00 0.00 +0.076 A ATOM 39 C LIG 1 -3.466 -1.357 -3.510 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -3.978 -2.475 -4.168 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.968 -2.321 -5.138 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.447 -1.049 -5.450 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -4.936 0.069 -4.792 0.00 0.00 +0.006 A ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 5 34 BRANCH 6 44 ATOM 44 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.443 OA BRANCH 44 45 ATOM 45 C LIG 1 1.601 0.773 -3.189 0.00 0.00 +0.341 C ATOM 46 O LIG 1 1.497 -0.389 -3.551 0.00 0.00 -0.245 OA BRANCH 45 47 ATOM 47 C LIG 1 2.376 1.794 -3.940 0.00 0.00 +0.076 A ATOM 48 C LIG 1 2.449 3.103 -3.464 0.00 0.00 +0.006 A ATOM 49 C LIG 1 3.177 4.061 -4.168 0.00 0.00 +0.000 A ATOM 50 C LIG 1 3.832 3.711 -5.349 0.00 0.00 +0.000 A ATOM 51 C LIG 1 3.759 2.401 -5.825 0.00 0.00 +0.000 A ATOM 52 C LIG 1 3.031 1.443 -5.120 0.00 0.00 +0.006 A ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 6 44 TORSDOF 16 ENDMDL MODEL 4946 REMARK Name = DCSD004893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.221 3.264 -0.032 0.00 0.00 +0.321 C ATOM 2 O LIG 1 1.820 3.074 1.196 0.00 0.00 -0.323 OA ATOM 3 C LIG 1 2.188 4.280 1.872 0.00 0.00 +0.193 C ATOM 4 C LIG 1 0.993 5.260 2.078 0.00 0.00 +0.195 C ATOM 5 O LIG 1 0.083 4.759 3.104 0.00 0.00 -0.331 OA ATOM 6 C LIG 1 0.695 4.447 4.324 0.00 0.00 +0.260 C ATOM 7 O LIG 1 2.000 3.970 4.485 0.00 0.00 -0.325 OA ATOM 8 C LIG 1 0.236 5.449 0.798 0.00 0.00 +0.211 C ATOM 9 O LIG 1 -0.465 6.479 0.645 0.00 0.00 -0.218 OA ATOM 10 C LIG 1 2.475 3.958 3.255 0.00 0.00 +0.170 C ATOM 11 C LIG 1 0.404 4.444 -0.230 0.00 0.00 +0.254 C ATOM 12 O LIG 1 -0.137 4.587 -1.355 0.00 0.00 -0.213 OA ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 -0.160 4.371 5.466 0.00 0.00 +0.034 A ATOM 14 C LIG 1 0.147 3.897 6.654 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -0.690 3.822 7.765 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -1.822 4.228 7.654 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -2.294 4.758 6.457 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -1.543 4.810 5.511 0.00 0.00 +0.001 A ENDBRANCH 6 13 BRANCH 1 19 ATOM 19 O LIG 1 1.200 2.234 -0.947 0.00 0.00 -0.451 OA BRANCH 19 23 ATOM 20 C LIG 1 3.967 -0.833 -1.606 0.00 0.00 +0.139 A ATOM 21 C LIG 1 2.659 -0.929 -1.726 0.00 0.00 +0.040 A ATOM 22 C LIG 1 1.727 0.008 -1.296 0.00 0.00 +0.040 A ATOM 23 C LIG 1 1.996 1.149 -0.698 0.00 0.00 +0.142 A ATOM 24 C LIG 1 3.439 1.245 -0.574 0.00 0.00 +0.040 A ATOM 25 C LIG 1 4.250 0.430 -0.947 0.00 0.00 +0.040 A BRANCH 20 27 ATOM 26 C LIG 1 6.058 -1.564 -2.113 0.00 0.00 +0.253 C ATOM 27 O LIG 1 4.765 -1.350 -2.590 0.00 0.00 -0.471 OA ENDBRANCH 20 27 ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 4 ENDMDL MODEL 4947 REMARK Name = DCSD004894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.908 -0.265 0.064 0.00 0.00 -0.028 C ATOM 2 C LIG 1 1.597 1.198 0.177 0.00 0.00 +0.029 C ATOM 3 C LIG 1 0.190 1.548 -0.305 0.00 0.00 +0.041 C ATOM 4 C LIG 1 -0.839 0.537 0.197 0.00 0.00 +0.187 C ATOM 5 C LIG 1 -0.491 -0.890 -0.253 0.00 0.00 +0.204 C ATOM 6 C LIG 1 0.972 -1.202 -0.143 0.00 0.00 +0.004 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -2.128 0.890 -0.302 0.00 0.00 -0.220 OA ATOM 8 H LIG 1 -2.319 1.778 0.035 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 -1.209 -1.815 0.564 0.00 0.00 -0.216 OA ATOM 10 H LIG 1 -1.007 -2.698 0.219 0.00 0.00 +0.000 HD ENDBRANCH 5 9 TORSDOF 2 ENDMDL MODEL 4948 REMARK Name = DCSD004895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.226 -0.874 -1.897 0.00 0.00 +0.279 C ATOM 2 O LIG 1 -0.290 -1.504 -0.675 0.00 0.00 -0.332 OA ATOM 3 C LIG 1 -1.006 -0.770 0.328 0.00 0.00 +0.192 C ATOM 4 C LIG 1 -0.470 0.681 0.548 0.00 0.00 +0.196 C ATOM 5 O LIG 1 0.804 0.662 1.258 0.00 0.00 -0.331 OA ATOM 6 C LIG 1 0.794 -0.059 2.458 0.00 0.00 +0.260 C ATOM 7 O LIG 1 0.022 -1.195 2.721 0.00 0.00 -0.325 OA ATOM 8 C LIG 1 -0.285 1.376 -0.764 0.00 0.00 +0.220 C ATOM 9 O LIG 1 -0.335 2.624 -0.840 0.00 0.00 -0.217 OA ATOM 10 C LIG 1 -0.694 -1.340 1.623 0.00 0.00 +0.170 C ATOM 11 C LIG 1 -0.192 0.562 -1.941 0.00 0.00 +0.257 C ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 1.840 0.232 3.387 0.00 0.00 +0.034 A ATOM 13 C LIG 1 2.154 -0.452 4.465 0.00 0.00 +0.001 A ATOM 14 C LIG 1 3.172 -0.164 5.370 0.00 0.00 -0.000 A ATOM 15 C LIG 1 3.856 0.811 5.167 0.00 0.00 -0.000 A ATOM 16 C LIG 1 3.646 1.635 4.065 0.00 0.00 -0.000 A ATOM 17 C LIG 1 2.753 1.358 3.298 0.00 0.00 +0.001 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 18 C LIG 1 -0.416 -2.866 -2.975 0.00 0.00 +0.177 C ATOM 19 O LIG 1 0.084 -1.567 -3.038 0.00 0.00 -0.325 OA ENDBRANCH 1 19 BRANCH 11 20 ATOM 20 O LIG 1 -0.045 1.172 -3.168 0.00 0.00 -0.441 OA BRANCH 20 21 ATOM 21 C LIG 1 1.232 1.570 -3.440 0.00 0.00 +0.341 C ATOM 22 O LIG 1 2.232 1.454 -2.747 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 C LIG 1 1.247 2.191 -4.769 0.00 0.00 +0.076 A ATOM 24 C LIG 1 2.307 2.700 -5.366 0.00 0.00 +0.006 A ATOM 25 C LIG 1 2.348 3.303 -6.620 0.00 0.00 +0.000 A ATOM 26 C LIG 1 1.320 3.383 -7.250 0.00 0.00 +0.000 A ATOM 27 C LIG 1 0.118 2.890 -6.751 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.111 2.371 -5.659 0.00 0.00 +0.006 A ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 11 20 TORSDOF 5 ENDMDL MODEL 4949 REMARK Name = DCSD004896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.806 -0.685 1.839 0.00 0.00 +0.270 C ATOM 2 O LIG 1 0.351 0.041 1.646 0.00 0.00 -0.333 OA ATOM 3 C LIG 1 0.238 1.095 0.681 0.00 0.00 +0.193 C ATOM 4 C LIG 1 -0.275 0.616 -0.711 0.00 0.00 +0.205 C ATOM 5 O LIG 1 0.754 -0.120 -1.431 0.00 0.00 -0.330 OA ATOM 6 C LIG 1 1.978 0.550 -1.546 0.00 0.00 +0.260 C ATOM 7 O LIG 1 2.512 1.443 -0.612 0.00 0.00 -0.325 OA ATOM 8 C LIG 1 -1.468 -0.261 -0.557 0.00 0.00 +0.227 C ATOM 9 C LIG 1 1.571 1.523 0.309 0.00 0.00 +0.170 C ATOM 10 C LIG 1 -1.702 -0.863 0.724 0.00 0.00 +0.250 C ATOM 11 O LIG 1 -2.745 -1.538 0.888 0.00 0.00 -0.214 OA ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 2.861 0.094 -2.572 0.00 0.00 +0.034 A ATOM 13 C LIG 1 4.123 0.425 -2.735 0.00 0.00 +0.001 A ATOM 14 C LIG 1 4.981 -0.019 -3.738 0.00 0.00 -0.000 A ATOM 15 C LIG 1 4.546 -0.792 -4.559 0.00 0.00 -0.000 A ATOM 16 C LIG 1 3.228 -1.235 -4.518 0.00 0.00 -0.000 A ATOM 17 C LIG 1 2.508 -0.831 -3.635 0.00 0.00 +0.001 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 18 C LIG 1 -0.334 -0.839 4.056 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -0.966 -1.444 2.974 0.00 0.00 -0.326 OA ENDBRANCH 1 19 BRANCH 8 20 ATOM 20 O LIG 1 -2.302 -0.450 -1.631 0.00 0.00 -0.444 OA BRANCH 20 21 ATOM 21 C LIG 1 -2.110 -1.634 -2.287 0.00 0.00 +0.341 C ATOM 22 O LIG 1 -1.306 -2.519 -2.038 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 C LIG 1 -3.065 -1.710 -3.398 0.00 0.00 +0.076 A ATOM 24 C LIG 1 -3.168 -2.708 -4.253 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -4.057 -2.801 -5.321 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.825 -1.887 -5.508 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.835 -0.763 -4.687 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -4.053 -0.709 -3.766 0.00 0.00 +0.006 A ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 8 20 TORSDOF 5 ENDMDL MODEL 4950 REMARK Name = DCSD004897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.180 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.201 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.266 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.326 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.180 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.211 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.326 OA ATOM 8 C LIG 1 -0.988 1.395 3.074 0.00 0.00 +0.177 C ENDBRANCH 3 7 BRANCH 6 9 ATOM 9 O LIG 1 -0.300 -0.573 -2.098 0.00 0.00 -0.218 OA ATOM 10 H LIG 1 0.438 -1.008 -2.552 0.00 0.00 +0.000 HD ENDBRANCH 6 9 BRANCH 1 11 ATOM 11 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.346 OA BRANCH 11 12 ATOM 12 C LIG 1 3.172 0.205 0.948 0.00 0.00 +0.169 C BRANCH 12 16 ATOM 13 C LIG 1 5.388 3.336 2.869 0.00 0.00 +0.000 A ATOM 14 C LIG 1 4.431 2.617 3.586 0.00 0.00 -0.000 A ATOM 15 C LIG 1 3.711 1.599 2.961 0.00 0.00 -0.002 A ATOM 16 C LIG 1 3.947 1.300 1.619 0.00 0.00 +0.007 A ATOM 17 C LIG 1 4.904 2.019 0.903 0.00 0.00 -0.002 A ATOM 18 C LIG 1 5.624 3.037 1.528 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.344 OA BRANCH 19 20 ATOM 20 C LIG 1 -0.450 -3.196 1.091 0.00 0.00 +0.169 C BRANCH 20 21 ATOM 21 C LIG 1 -1.027 -4.382 0.375 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -0.188 -5.406 -0.066 0.00 0.00 -0.002 A ATOM 23 C LIG 1 -0.724 -6.508 -0.733 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -2.098 -6.586 -0.958 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.936 -5.562 -0.517 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -2.401 -4.460 0.149 0.00 0.00 -0.002 A ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 2 19 BRANCH 5 27 ATOM 27 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.175 C BRANCH 27 28 ATOM 28 O LIG 1 -2.543 2.837 -0.806 0.00 0.00 -0.346 OA BRANCH 28 29 ATOM 29 C LIG 1 -3.526 3.443 -1.639 0.00 0.00 +0.169 C BRANCH 29 30 ATOM 30 C LIG 1 -4.218 4.530 -0.869 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -3.719 5.832 -0.900 0.00 0.00 -0.002 A ATOM 32 C LIG 1 -4.361 6.842 -0.185 0.00 0.00 -0.000 A ATOM 33 C LIG 1 -5.503 6.551 0.561 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.002 5.249 0.593 0.00 0.00 -0.000 A ATOM 35 C LIG 1 -5.359 4.238 -0.123 0.00 0.00 -0.002 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 5 27 TORSDOF 12 ENDMDL MODEL 4951 REMARK Name = DCSD005548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.445 -1.341 0.313 0.00 0.00 +0.208 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.417 -2.781 0.246 0.00 0.00 -0.158 N ATOM 3 H LIG 1 0.279 -3.219 -0.352 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.281 -3.600 0.946 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -2.170 -3.221 1.702 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.002 -4.909 0.672 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -1.827 -5.875 1.334 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -1.655 -5.708 2.843 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -1.360 -7.260 0.890 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -3.279 -5.639 0.921 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 0.421 -0.971 1.503 0.00 0.00 +0.342 C ATOM 12 O LIG 1 1.438 -1.561 1.846 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 -0.111 0.173 2.094 0.00 0.00 -0.423 OA BRANCH 13 14 ATOM 14 C LIG 1 0.617 0.602 3.207 0.00 0.00 +0.149 A ATOM 15 C LIG 1 0.001 0.679 4.456 0.00 0.00 +0.044 A ATOM 16 C LIG 1 0.728 1.106 5.567 0.00 0.00 +0.078 A ATOM 17 C LIG 1 2.071 1.457 5.429 0.00 0.00 +0.290 A ATOM 18 C LIG 1 2.687 1.379 4.180 0.00 0.00 +0.078 A ATOM 19 C LIG 1 1.960 0.952 3.069 0.00 0.00 +0.044 A BRANCH 17 20 ATOM 20 N LIG 1 2.811 1.892 6.560 0.00 0.00 +0.081 N ATOM 21 O LIG 1 2.237 1.954 7.675 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 4.018 2.202 6.415 0.00 0.00 -0.576 OA ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 1 23 ATOM 23 C LIG 1 0.095 -0.717 -0.967 0.00 0.00 +0.143 C BRANCH 23 24 ATOM 24 C LIG 1 -0.387 0.705 -1.115 0.00 0.00 +0.320 C ATOM 25 O LIG 1 -1.459 1.012 -1.620 0.00 0.00 -0.250 OA BRANCH 24 26 ATOM 26 O LIG 1 0.526 1.564 -0.579 0.00 0.00 -0.443 OA BRANCH 26 27 ATOM 27 C LIG 1 0.171 2.949 -0.623 0.00 0.00 +0.235 C BRANCH 27 31 ATOM 28 C LIG 1 1.948 4.959 2.725 0.00 0.00 +0.000 A ATOM 29 C LIG 1 2.643 4.863 1.519 0.00 0.00 -0.000 A ATOM 30 C LIG 1 2.065 4.210 0.431 0.00 0.00 -0.001 A ATOM 31 C LIG 1 0.792 3.652 0.548 0.00 0.00 +0.021 A ATOM 32 C LIG 1 0.097 3.748 1.754 0.00 0.00 -0.001 A ATOM 33 C LIG 1 0.675 4.401 2.842 0.00 0.00 -0.000 A ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 12 ENDMDL MODEL 4952 REMARK Name = DCSD005550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLU A 1 0.882 -3.120 -1.286 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N GLU A 1 0.304 -2.988 -2.605 0.00 0.00 -0.159 N ATOM 3 H GLU A 1 0.598 -3.641 -3.324 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -0.624 -2.026 -2.941 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -1.075 -1.171 -2.186 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -0.973 -2.163 -4.255 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 -1.936 -1.224 -4.746 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 -3.226 -1.384 -3.942 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 -2.180 -1.543 -6.220 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -1.366 0.185 -4.588 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C GLU A 1 2.345 -3.587 -1.399 0.00 0.00 +0.384 C ATOM 12 OXT GLU A 1 3.195 -2.743 -0.992 0.00 0.00 -0.244 OA ATOM 13 O GLU A 1 2.533 -4.738 -1.883 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 CB GLU A 1 0.025 -4.033 -0.398 0.00 0.00 +0.045 C BRANCH 14 15 ATOM 15 CG GLU A 1 0.491 -4.083 1.058 0.00 0.00 +0.116 C BRANCH 15 16 ATOM 16 CD GLU A 1 0.563 -2.741 1.794 0.00 0.00 +0.365 C ATOM 17 OE2 GLU A 1 -0.347 -1.923 1.475 0.00 0.00 -0.246 OA ATOM 18 OE1 GLU A 1 1.498 -2.612 2.632 0.00 0.00 -0.246 OA ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 4953 REMARK Name = DCSD005551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.207 2.587 -2.236 0.00 0.00 +0.197 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.539 1.718 -3.336 0.00 0.00 -0.159 N ATOM 3 H LIG 1 1.947 0.907 -3.500 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 3.612 1.922 -4.181 0.00 0.00 +0.421 C ATOM 5 O LIG 1 4.411 2.850 -4.109 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 3.658 0.929 -5.119 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 4.729 1.015 -6.067 0.00 0.00 +0.138 C ATOM 8 C LIG 1 4.591 2.326 -6.838 0.00 0.00 +0.044 C ATOM 9 C LIG 1 4.604 -0.179 -7.010 0.00 0.00 +0.044 C ATOM 10 C LIG 1 6.054 0.965 -5.309 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 1.634 1.824 -1.049 0.00 0.00 +0.337 C ATOM 12 O LIG 1 1.375 2.363 0.022 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 1.455 0.502 -1.327 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 0.920 -0.290 -0.261 0.00 0.00 +0.235 C BRANCH 14 18 ATOM 15 C LIG 1 0.537 -4.350 -1.592 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.719 -3.923 -0.987 0.00 0.00 -0.000 A ATOM 17 C LIG 1 1.843 -2.603 -0.554 0.00 0.00 -0.001 A ATOM 18 C LIG 1 0.786 -1.710 -0.727 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -0.396 -2.137 -1.331 0.00 0.00 -0.001 A ATOM 20 C LIG 1 -0.520 -3.458 -1.764 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 1 21 ATOM 21 C LIG 1 1.280 3.726 -2.677 0.00 0.00 +0.045 C BRANCH 21 22 ATOM 22 C LIG 1 -0.095 3.258 -3.160 0.00 0.00 +0.116 C BRANCH 22 23 ATOM 23 C LIG 1 -1.021 4.373 -3.659 0.00 0.00 +0.365 C ATOM 24 O LIG 1 -0.495 5.524 -3.645 0.00 0.00 -0.246 OA ATOM 25 O LIG 1 -2.180 4.029 -4.019 0.00 0.00 -0.246 OA ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 10 ENDMDL MODEL 4954 REMARK Name = DCSD005552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 6.069 6.668 -1.916 0.00 0.00 +0.202 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 7.147 7.096 -2.779 0.00 0.00 -0.159 N ATOM 3 H LIG 1 6.909 7.475 -3.690 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 8.479 7.018 -2.434 0.00 0.00 +0.421 C ATOM 5 O LIG 1 8.921 6.585 -1.375 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 9.248 7.498 -3.457 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 10.662 7.479 -3.237 0.00 0.00 +0.138 C ATOM 8 C LIG 1 10.978 8.348 -2.021 0.00 0.00 +0.044 C ATOM 9 C LIG 1 11.330 8.044 -4.489 0.00 0.00 +0.044 C ATOM 10 C LIG 1 11.098 6.033 -3.002 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 4.841 7.576 -2.116 0.00 0.00 +0.384 C ATOM 12 OXT LIG 1 4.491 8.275 -1.125 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 4.320 7.503 -3.267 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 5.757 5.181 -2.124 0.00 0.00 +0.045 C BRANCH 14 15 ATOM 15 C LIG 1 4.712 4.654 -1.137 0.00 0.00 +0.112 C BRANCH 15 16 ATOM 16 C LIG 1 5.149 4.837 0.299 0.00 0.00 +0.317 C ATOM 17 O LIG 1 4.557 5.502 1.138 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 O LIG 1 6.304 4.136 0.502 0.00 0.00 -0.452 OA BRANCH 18 19 ATOM 19 C LIG 1 6.841 4.206 1.819 0.00 0.00 +0.169 C ATOM 20 C LIG 1 7.778 5.408 1.927 0.00 0.00 +0.044 C ATOM 21 C LIG 1 8.454 5.471 3.293 0.00 0.00 +0.004 C ATOM 22 C LIG 1 9.172 4.164 3.625 0.00 0.00 +0.000 C ATOM 23 C LIG 1 8.237 2.962 3.515 0.00 0.00 +0.004 C ATOM 24 C LIG 1 7.560 2.900 2.150 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 9 ENDMDL MODEL 4955 REMARK Name = DCSD005553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.676 -0.248 1.379 0.00 0.00 +0.198 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.785 1.134 1.772 0.00 0.00 -0.159 N ATOM 3 H LIG 1 1.996 1.821 1.052 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 1.621 1.580 3.069 0.00 0.00 +0.421 C ATOM 5 O LIG 1 1.365 0.876 4.040 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 1.786 2.936 3.116 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.642 3.538 4.408 0.00 0.00 +0.138 C ATOM 8 C LIG 1 0.229 3.261 4.919 0.00 0.00 +0.044 C ATOM 9 C LIG 1 1.870 5.039 4.244 0.00 0.00 +0.044 C ATOM 10 C LIG 1 2.688 2.934 5.344 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 2.638 -0.611 0.254 0.00 0.00 +0.342 C ATOM 12 O LIG 1 2.769 -1.756 -0.164 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 3.315 0.509 -0.213 0.00 0.00 -0.423 OA BRANCH 13 18 ATOM 14 C LIG 1 4.672 -0.025 -3.605 0.00 0.00 +0.078 A ATOM 15 C LIG 1 5.994 -0.360 -3.311 0.00 0.00 +0.290 A ATOM 16 C LIG 1 6.423 -0.406 -1.984 0.00 0.00 +0.078 A ATOM 17 C LIG 1 5.530 -0.117 -0.952 0.00 0.00 +0.044 A ATOM 18 C LIG 1 4.209 0.219 -1.246 0.00 0.00 +0.149 A ATOM 19 C LIG 1 3.780 0.265 -2.573 0.00 0.00 +0.044 A BRANCH 15 20 ATOM 20 N LIG 1 6.902 -0.656 -4.361 0.00 0.00 +0.081 N ATOM 21 O LIG 1 8.087 -0.955 -4.075 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 6.496 -0.609 -5.548 0.00 0.00 -0.576 OA ENDBRANCH 15 20 ENDBRANCH 13 18 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 1 23 ATOM 23 C LIG 1 0.232 -0.617 1.020 0.00 0.00 +0.045 C BRANCH 23 24 ATOM 24 C LIG 1 -0.278 0.051 -0.262 0.00 0.00 +0.112 C BRANCH 24 25 ATOM 25 C LIG 1 -1.688 -0.382 -0.599 0.00 0.00 +0.317 C ATOM 26 O LIG 1 -2.368 -1.153 0.065 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -2.071 0.226 -1.761 0.00 0.00 -0.456 OA BRANCH 27 28 ATOM 28 C LIG 1 -3.391 -0.088 -2.215 0.00 0.00 +0.136 C ATOM 29 C LIG 1 -3.473 -1.593 -2.468 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -3.629 0.688 -3.509 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -4.389 0.339 -1.140 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 12 ENDMDL MODEL 4956 REMARK Name = DCSD005554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.285 -0.484 2.007 0.00 0.00 -0.234 N ATOM 2 C LIG 1 -0.708 -0.565 0.613 0.00 0.00 +0.119 C ATOM 3 C LIG 1 0.032 -1.624 2.753 0.00 0.00 +0.405 C ATOM 4 O LIG 1 0.392 -1.605 3.929 0.00 0.00 -0.226 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.212 0.854 2.576 0.00 0.00 +0.207 C BRANCH 5 6 ATOM 6 C LIG 1 1.142 1.502 2.401 0.00 0.00 +0.338 C ATOM 7 O LIG 1 1.382 2.633 2.812 0.00 0.00 -0.248 OA BRANCH 6 8 ATOM 8 O LIG 1 2.024 0.695 1.751 0.00 0.00 -0.443 OA ATOM 9 C LIG 1 3.331 1.240 1.545 0.00 0.00 +0.256 C ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 10 ATOM 10 O LIG 1 -0.101 -2.782 2.032 0.00 0.00 -0.442 OA BRANCH 10 11 ATOM 11 C LIG 1 0.207 -3.997 2.726 0.00 0.00 +0.138 C ATOM 12 C LIG 1 1.666 -3.944 3.177 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -0.012 -5.152 1.751 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -0.730 -4.122 3.927 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 3 10 TORSDOF 5 ENDMDL MODEL 4957 REMARK Name = DCSD005555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.127 3.673 1.708 0.00 0.00 -0.281 N ATOM 2 C LIG 1 -3.922 3.162 2.838 0.00 0.00 +0.168 C ATOM 3 C LIG 1 -2.770 2.813 3.742 0.00 0.00 +0.081 C ATOM 4 N LIG 1 -1.607 3.073 3.226 0.00 0.00 -0.228 NA ATOM 5 C LIG 1 -1.877 3.597 1.984 0.00 0.00 +0.335 C ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 -4.502 5.266 0.579 0.00 0.00 -0.193 A ATOM 7 C LIG 1 -3.650 4.162 0.525 0.00 0.00 +0.136 A ATOM 8 C LIG 1 -3.344 3.577 -0.703 0.00 0.00 +0.312 A ATOM 9 C LIG 1 -3.890 4.095 -1.878 0.00 0.00 +0.152 A ATOM 10 C LIG 1 -4.741 5.198 -1.824 0.00 0.00 +0.296 A ATOM 11 C LIG 1 -5.047 5.784 -0.595 0.00 0.00 +0.077 A BRANCH 8 12 ATOM 12 N LIG 1 -2.479 2.449 -0.799 0.00 0.00 +0.083 N ATOM 13 O LIG 1 -2.975 1.301 -0.734 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -1.250 2.642 -0.944 0.00 0.00 -0.576 OA ENDBRANCH 8 12 BRANCH 10 15 ATOM 15 N LIG 1 -5.297 5.727 -3.019 0.00 0.00 +0.081 N ATOM 16 O LIG 1 -5.010 5.186 -4.114 0.00 0.00 +0.042 OA ATOM 17 O LIG 1 -6.060 6.720 -2.947 0.00 0.00 -0.576 OA ENDBRANCH 10 15 ENDBRANCH 1 7 BRANCH 3 18 ATOM 18 C LIG 1 -2.982 2.224 5.099 0.00 0.00 +0.081 C BRANCH 18 19 ATOM 19 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.207 C BRANCH 19 20 ATOM 20 N LIG 1 -1.778 0.093 4.926 0.00 0.00 -0.159 N ATOM 21 H LIG 1 -1.261 -0.149 5.765 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 -1.195 -0.173 3.704 0.00 0.00 +0.421 C ATOM 23 O LIG 1 -1.693 0.060 2.607 0.00 0.00 -0.225 OA BRANCH 22 24 ATOM 24 O LIG 1 0.035 -0.742 3.890 0.00 0.00 -0.441 OA BRANCH 24 25 ATOM 25 C LIG 1 0.758 -1.072 2.704 0.00 0.00 +0.138 C ATOM 26 C LIG 1 -0.060 -2.082 1.901 0.00 0.00 +0.044 C ATOM 27 C LIG 1 2.091 -1.681 3.132 0.00 0.00 +0.044 C ATOM 28 C LIG 1 0.984 0.208 1.900 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 19 20 BRANCH 19 29 ATOM 29 C LIG 1 -3.786 0.116 6.319 0.00 0.00 +0.385 C ATOM 30 OXT LIG 1 -4.829 -0.553 6.063 0.00 0.00 -0.244 OA ATOM 31 O LIG 1 -3.252 0.363 7.436 0.00 0.00 -0.244 OA ENDBRANCH 19 29 ENDBRANCH 18 19 ENDBRANCH 3 18 TORSDOF 9 ENDMDL MODEL 4958 REMARK Name = DCSD005556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.128 0.685 0.313 0.00 0.00 -0.186 N ATOM 2 C LIG 1 1.040 0.327 -1.102 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.339 -0.279 -1.049 0.00 0.00 +0.082 C ATOM 4 N LIG 1 -0.877 -0.254 0.135 0.00 0.00 -0.227 NA ATOM 5 C LIG 1 0.064 0.347 0.934 0.00 0.00 +0.200 C ENDROOT BRANCH 1 6 ATOM 6 S LIG 1 2.456 1.437 1.023 0.00 0.00 +0.087 S ATOM 7 O LIG 1 1.983 2.112 2.216 0.00 0.00 -0.147 OA ATOM 8 O LIG 1 3.152 2.141 -0.037 0.00 0.00 -0.147 OA BRANCH 6 14 ATOM 9 C LIG 1 5.074 -1.637 1.008 0.00 0.00 -0.003 A ATOM 10 C LIG 1 4.881 -2.206 2.268 0.00 0.00 -0.022 A ATOM 11 C LIG 1 5.676 -3.400 2.676 0.00 0.00 +0.031 C ATOM 12 C LIG 1 3.946 -1.658 3.145 0.00 0.00 -0.003 A ATOM 13 C LIG 1 3.201 -0.542 2.763 0.00 0.00 +0.020 A ATOM 14 C LIG 1 3.393 0.027 1.504 0.00 0.00 +0.128 A ATOM 15 C LIG 1 4.329 -0.521 0.627 0.00 0.00 +0.020 A ENDBRANCH 6 14 ENDBRANCH 1 6 BRANCH 3 16 ATOM 16 C LIG 1 -0.995 -0.845 -2.259 0.00 0.00 +0.081 C BRANCH 16 17 ATOM 17 CA LIG 1 -0.648 -2.322 -2.500 0.00 0.00 +0.207 C BRANCH 17 18 ATOM 18 N LIG 1 -0.986 -3.126 -1.346 0.00 0.00 -0.159 N ATOM 19 H LIG 1 -1.905 -3.554 -1.313 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -0.129 -3.344 -0.290 0.00 0.00 +0.421 C ATOM 21 O LIG 1 1.009 -2.897 -0.185 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O LIG 1 -0.738 -4.141 0.638 0.00 0.00 -0.441 OA BRANCH 22 23 ATOM 23 C LIG 1 0.040 -4.453 1.800 0.00 0.00 +0.138 C ATOM 24 C LIG 1 1.298 -5.199 1.356 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -0.817 -5.337 2.703 0.00 0.00 +0.044 C ATOM 26 C LIG 1 0.401 -3.149 2.509 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 27 ATOM 27 C LIG 1 -1.309 -2.908 -3.761 0.00 0.00 +0.385 C ATOM 28 OXT LIG 1 -0.492 -3.345 -4.623 0.00 0.00 -0.244 OA ATOM 29 O LIG 1 -2.571 -2.895 -3.794 0.00 0.00 -0.244 OA ENDBRANCH 17 27 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 8 ENDMDL MODEL 4959 REMARK Name = DCSD005557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 2.383 -0.513 -1.403 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 2.846 0.829 -1.672 0.00 0.00 -0.159 N ATOM 3 H UNK A 1 2.751 1.525 -0.940 0.00 0.00 +0.001 HD ATOM 4 C UNK A 0 3.411 1.218 -2.869 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 3.592 0.496 -3.844 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 3.744 2.542 -2.812 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 4.344 3.086 -3.992 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 5.642 2.331 -4.271 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 4.628 4.563 -3.725 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 3.362 2.929 -5.153 0.00 0.00 -0.087 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK A 1 2.620 -0.866 0.077 0.00 0.00 +0.384 C ATOM 12 O UNK A 1 3.547 -0.242 0.663 0.00 0.00 -0.244 OA ATOM 13 O UNK A 1 1.846 -1.758 0.531 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C UNK A 1 0.923 -0.688 -1.838 0.00 0.00 +0.035 C BRANCH 14 15 ATOM 15 C UNK A 1 -0.036 0.232 -1.071 0.00 0.00 +0.039 C BRANCH 15 16 ATOM 16 C UNK A 1 -1.474 0.074 -1.574 0.00 0.00 +0.026 C BRANCH 16 17 ATOM 17 C UNK A 1 -2.464 0.932 -0.792 0.00 0.00 +0.209 C BRANCH 17 18 ATOM 18 N UNK A 1 -2.176 2.336 -0.891 0.00 0.00 -0.169 N ATOM 19 H UNK A 1 -1.554 2.748 -0.196 0.00 0.00 +0.000 HD ATOM 20 C UNK A 1 -2.692 3.164 -1.872 0.00 0.00 +0.421 C ATOM 21 O UNK A 1 -3.450 2.815 -2.772 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O UNK A 1 -2.232 4.439 -1.696 0.00 0.00 -0.441 OA BRANCH 22 23 ATOM 23 C UNK A 1 -2.691 5.405 -2.648 0.00 0.00 +0.138 C ATOM 24 C UNK A 1 -2.230 4.974 -4.039 0.00 0.00 +0.044 C ATOM 25 C UNK A 1 -2.074 6.751 -2.271 0.00 0.00 +0.044 C ATOM 26 C UNK A 1 -4.216 5.473 -2.576 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 11 ENDMDL MODEL 4960 REMARK Name = DCSD005558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -1.474 0.074 -1.574 0.00 0.00 +0.024 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 -2.464 0.932 -0.792 0.00 0.00 +0.119 C BRANCH 2 5 ATOM 3 C UNK A 1 -2.692 3.164 -1.872 0.00 0.00 +0.421 C ATOM 4 O UNK A 1 -3.450 2.815 -2.772 0.00 0.00 -0.225 OA ATOM 5 N UNK A 1 -2.176 2.336 -0.891 0.00 0.00 -0.169 N ATOM 6 H UNK A 1 -1.554 2.748 -0.196 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 7 O UNK A 1 -2.232 4.439 -1.696 0.00 0.00 -0.428 OA BRANCH 7 8 ATOM 8 C UNK A 1 -2.691 5.405 -2.648 0.00 0.00 +0.238 C BRANCH 8 11 ATOM 9 C UNK A 1 -2.450 9.056 -1.711 0.00 0.00 -0.000 A ATOM 10 C UNK A 1 -2.964 7.798 -2.025 0.00 0.00 +0.000 A ATOM 11 C UNK A 1 -2.098 6.742 -2.312 0.00 0.00 +0.032 A ATOM 12 C UNK A 1 -0.718 6.945 -2.286 0.00 0.00 +0.057 A ATOM 13 CL UNK A 1 0.384 5.664 -2.635 0.00 0.00 -0.083 Cl ATOM 14 C UNK A 1 -0.204 8.203 -1.972 0.00 0.00 +0.011 A ATOM 15 C UNK A 1 -1.070 9.258 -1.684 0.00 0.00 +0.001 A ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 3 7 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C UNK A 1 -0.036 0.232 -1.071 0.00 0.00 +0.004 C BRANCH 16 17 ATOM 17 C UNK A 1 0.923 -0.688 -1.838 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C UNK A 1 2.383 -0.513 -1.403 0.00 0.00 +0.201 C BRANCH 18 19 ATOM 19 N UNK A 1 2.846 0.829 -1.672 0.00 0.00 -0.159 N ATOM 20 H UNK A 1 2.751 1.525 -0.940 0.00 0.00 +0.000 HD ATOM 21 C UNK A 0 3.411 1.218 -2.869 0.00 0.00 +0.421 C ATOM 22 O UNK A 0 3.592 0.496 -3.844 0.00 0.00 -0.225 OA BRANCH 21 23 ATOM 23 O UNK A 0 3.744 2.542 -2.812 0.00 0.00 -0.441 OA BRANCH 23 24 ATOM 24 C UNK A 0 4.344 3.086 -3.992 0.00 0.00 +0.138 C ATOM 25 C UNK A 0 5.642 2.331 -4.271 0.00 0.00 +0.044 C ATOM 26 C UNK A 0 4.628 4.563 -3.725 0.00 0.00 +0.044 C ATOM 27 C UNK A 0 3.362 2.929 -5.153 0.00 0.00 +0.044 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 18 19 BRANCH 18 28 ATOM 28 C UNK A 1 2.620 -0.866 0.077 0.00 0.00 +0.384 C ATOM 29 O UNK A 1 3.547 -0.242 0.663 0.00 0.00 -0.244 OA ATOM 30 O UNK A 1 1.846 -1.758 0.531 0.00 0.00 -0.244 OA ENDBRANCH 18 28 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 12 ENDMDL MODEL 4961 REMARK Name = DCSD005559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.398 0.740 1.901 0.00 0.00 +0.199 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.769 0.412 2.678 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -1.682 0.637 2.289 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.723 -0.191 3.920 0.00 0.00 +0.421 C ATOM 5 O LIG 1 0.298 -0.521 4.516 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -1.991 -0.370 4.397 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.093 -0.989 5.684 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -1.466 -2.380 5.606 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -3.577 -1.087 6.032 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -1.359 -0.117 6.702 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 0.122 2.028 1.148 0.00 0.00 +0.360 C ATOM 12 O LIG 1 -0.959 2.604 1.117 0.00 0.00 -0.246 OA BRANCH 11 13 ATOM 13 O LIG 1 1.254 2.413 0.486 0.00 0.00 -0.335 OA BRANCH 13 14 ATOM 14 N LIG 1 1.063 3.611 -0.238 0.00 0.00 -0.062 N ATOM 15 C LIG 1 0.704 3.602 -1.548 0.00 0.00 +0.264 C ATOM 16 O LIG 1 0.513 2.642 -2.279 0.00 0.00 -0.272 OA ATOM 17 C LIG 1 0.562 5.042 -1.962 0.00 0.00 +0.098 C ATOM 18 C LIG 1 0.956 5.851 -0.725 0.00 0.00 +0.098 C ATOM 19 C LIG 1 1.299 4.826 0.322 0.00 0.00 +0.264 C ATOM 20 O LIG 1 1.699 5.082 1.447 0.00 0.00 -0.272 OA ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 1 21 ATOM 21 C LIG 1 0.829 -0.401 0.976 0.00 0.00 +0.033 C BRANCH 21 22 ATOM 22 C LIG 1 -0.190 -0.744 -0.120 0.00 0.00 +0.004 C BRANCH 22 23 ATOM 23 C LIG 1 0.333 -1.862 -1.028 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 -0.677 -2.272 -2.095 0.00 0.00 +0.119 C BRANCH 24 27 ATOM 25 C LIG 1 -0.337 -0.903 -4.147 0.00 0.00 +0.421 C ATOM 26 O LIG 1 0.624 -1.528 -4.583 0.00 0.00 -0.225 OA ATOM 27 N LIG 1 -1.014 -1.188 -2.975 0.00 0.00 -0.169 N ATOM 28 H LIG 1 -1.801 -0.592 -2.720 0.00 0.00 +0.000 HD BRANCH 25 29 ATOM 29 O LIG 1 -0.897 0.184 -4.758 0.00 0.00 -0.428 OA BRANCH 29 30 ATOM 30 C LIG 1 -0.290 0.590 -5.989 0.00 0.00 +0.237 C BRANCH 30 34 ATOM 31 C LIG 1 -2.374 4.015 -7.515 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -1.287 4.185 -6.659 0.00 0.00 -0.000 A ATOM 33 C LIG 1 -0.609 3.071 -6.163 0.00 0.00 -0.001 A ATOM 34 C LIG 1 -1.019 1.787 -6.523 0.00 0.00 +0.021 A ATOM 35 C LIG 1 -2.107 1.618 -7.380 0.00 0.00 -0.001 A ATOM 36 C LIG 1 -2.784 2.731 -7.876 0.00 0.00 -0.000 A ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 14 ENDMDL MODEL 4962 REMARK Name = DCSD005560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.980 1.276 1.460 0.00 0.00 +0.203 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.108 0.395 1.645 0.00 0.00 -0.159 N ATOM 3 H LIG 1 -2.731 0.241 0.857 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -2.389 -0.252 2.832 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -1.734 -0.168 3.865 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -3.517 -1.010 2.688 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -3.929 -1.742 3.848 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -2.811 -2.708 4.237 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -5.198 -2.508 3.482 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -4.207 -0.749 4.976 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -1.329 2.413 0.506 0.00 0.00 +0.360 C ATOM 12 O LIG 1 -0.552 3.332 0.266 0.00 0.00 -0.246 OA BRANCH 11 13 ATOM 13 O LIG 1 -2.579 2.282 -0.021 0.00 0.00 -0.335 OA BRANCH 13 14 ATOM 14 N LIG 1 -2.886 3.342 -0.901 0.00 0.00 -0.062 N ATOM 15 C LIG 1 -3.542 4.454 -0.476 0.00 0.00 +0.264 C ATOM 16 O LIG 1 -3.962 4.710 0.641 0.00 0.00 -0.272 OA ATOM 17 C LIG 1 -3.656 5.364 -1.669 0.00 0.00 +0.098 C ATOM 18 C LIG 1 -3.036 4.582 -2.828 0.00 0.00 +0.098 C ATOM 19 C LIG 1 -2.604 3.271 -2.229 0.00 0.00 +0.264 C ATOM 20 O LIG 1 -2.094 2.352 -2.851 0.00 0.00 -0.272 OA ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 1 21 ATOM 21 C LIG 1 0.245 0.513 0.940 0.00 0.00 +0.060 C BRANCH 21 25 ATOM 22 C LIG 1 -0.414 -1.302 -2.901 0.00 0.00 +0.000 A ATOM 23 C LIG 1 0.088 -0.004 -2.820 0.00 0.00 -0.000 A ATOM 24 C LIG 1 0.302 0.585 -1.574 0.00 0.00 -0.004 A ATOM 25 C LIG 1 0.014 -0.125 -0.409 0.00 0.00 -0.020 A ATOM 26 C LIG 1 -0.488 -1.424 -0.489 0.00 0.00 -0.004 A ATOM 27 C LIG 1 -0.702 -2.013 -1.736 0.00 0.00 -0.000 A ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 8 ENDMDL MODEL 4963 REMARK Name = DCSD005561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.724 -1.530 -1.590 0.00 0.00 +0.182 C ATOM 2 N LIG 1 -2.103 -1.180 -1.899 0.00 0.00 -0.237 N ATOM 3 C LIG 1 -2.318 -1.078 -3.339 0.00 0.00 +0.097 C ATOM 4 C LIG 1 -0.922 -1.105 -3.941 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -3.104 -1.115 -0.942 0.00 0.00 +0.405 C ATOM 6 O LIG 1 -2.910 -1.202 0.269 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 -0.119 -1.925 -2.933 0.00 0.00 +0.033 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -0.074 -0.303 -1.025 0.00 0.00 +0.383 C ATOM 9 O LIG 1 0.352 -0.427 0.157 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -0.037 0.693 -1.800 0.00 0.00 -0.244 OA ENDBRANCH 1 8 BRANCH 5 11 ATOM 11 O LIG 1 -4.340 -0.939 -1.504 0.00 0.00 -0.442 OA BRANCH 11 12 ATOM 12 C LIG 1 -5.439 -0.858 -0.590 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -5.513 -2.164 0.199 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -6.709 -0.655 -1.415 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -5.209 0.330 0.343 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 4964 REMARK Name = DCSD005562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -3.082 0.695 5.078 0.00 0.00 +0.230 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -1.830 0.100 4.671 0.00 0.00 -0.156 N ATOM 3 H UNK A 1 -1.268 0.590 3.982 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -1.355 -1.097 5.165 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -1.917 -1.802 5.997 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -0.150 -1.392 4.588 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 0.463 -2.611 5.008 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 0.720 -2.534 6.512 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 1.779 -2.751 4.245 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -0.477 -3.769 4.674 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK A 1 -3.774 1.410 3.902 0.00 0.00 +0.387 C ATOM 12 O UNK A 1 -4.582 2.332 4.204 0.00 0.00 -0.244 OA ATOM 13 O UNK A 1 -3.457 0.972 2.758 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C UNK A 1 -2.882 1.532 6.339 0.00 0.00 +0.176 C BRANCH 14 15 ATOM 15 O UNK A 1 -2.059 2.664 6.082 0.00 0.00 -0.347 OA BRANCH 15 16 ATOM 16 C UNK A 1 -1.815 3.408 7.267 0.00 0.00 +0.169 C BRANCH 16 20 ATOM 17 C UNK A 1 0.671 6.774 6.319 0.00 0.00 +0.000 A ATOM 18 C UNK A 1 -0.718 6.893 6.258 0.00 0.00 -0.000 A ATOM 19 C UNK A 1 -1.525 5.799 6.567 0.00 0.00 -0.002 A ATOM 20 C UNK A 1 -0.945 4.585 6.936 0.00 0.00 +0.007 A ATOM 21 C UNK A 1 0.444 4.466 6.997 0.00 0.00 -0.002 A ATOM 22 C UNK A 1 1.252 5.561 6.689 0.00 0.00 -0.000 A ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 4965 REMARK Name = DCSD005563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -3.082 0.695 5.078 0.00 0.00 +0.230 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -1.830 0.100 4.671 0.00 0.00 -0.156 N ATOM 3 H UNK A 1 -1.268 0.590 3.982 0.00 0.00 +0.001 HD ATOM 4 C UNK A 0 -1.355 -1.097 5.165 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -1.917 -1.802 5.997 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -0.150 -1.392 4.588 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 0.463 -2.611 5.008 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 0.720 -2.534 6.512 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 1.779 -2.751 4.245 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -0.477 -3.769 4.674 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK A 1 -3.774 1.410 3.902 0.00 0.00 +0.387 C ATOM 12 O UNK A 1 -4.582 2.332 4.204 0.00 0.00 -0.244 OA ATOM 13 O UNK A 1 -3.457 0.972 2.758 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C UNK A 1 -2.882 1.532 6.339 0.00 0.00 +0.177 C BRANCH 14 15 ATOM 15 O UNK A 1 -2.059 2.664 6.082 0.00 0.00 -0.356 OA BRANCH 15 16 ATOM 16 C UNK A 1 -1.870 3.446 7.253 0.00 0.00 +0.093 C ATOM 17 C UNK A 1 -3.234 3.939 7.734 0.00 0.00 -0.101 C ATOM 18 C UNK A 1 -0.974 4.625 6.880 0.00 0.00 +0.121 C ATOM 19 C UNK A 1 -1.200 2.576 8.316 0.00 0.00 +0.066 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 4966 REMARK Name = DCSD005564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -3.082 0.695 5.078 0.00 0.00 +0.230 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -1.830 0.100 4.671 0.00 0.00 -0.156 N ATOM 3 H UNK A 1 -1.268 0.590 3.982 0.00 0.00 +0.000 HD ATOM 4 C UNK A 0 -1.355 -1.097 5.165 0.00 0.00 +0.421 C ATOM 5 O UNK A 0 -1.917 -1.802 5.997 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O UNK A 0 -0.150 -1.392 4.588 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C UNK A 0 0.463 -2.611 5.008 0.00 0.00 +0.138 C ATOM 8 C UNK A 0 0.720 -2.534 6.512 0.00 0.00 +0.044 C ATOM 9 C UNK A 0 1.779 -2.751 4.245 0.00 0.00 +0.044 C ATOM 10 C UNK A 0 -0.477 -3.769 4.674 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C UNK A 1 -3.774 1.410 3.902 0.00 0.00 +0.387 C ATOM 12 O UNK A 1 -4.582 2.332 4.204 0.00 0.00 -0.244 OA ATOM 13 O UNK A 1 -3.457 0.972 2.758 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C UNK A 1 -2.882 1.532 6.339 0.00 0.00 +0.175 C BRANCH 14 15 ATOM 15 O UNK A 1 -2.059 2.664 6.082 0.00 0.00 -0.356 OA BRANCH 15 16 ATOM 16 C UNK A 1 -1.870 3.446 7.253 0.00 0.00 +0.093 C ATOM 17 C UNK A 1 -3.234 3.939 7.734 0.00 0.00 +0.030 C ATOM 18 C UNK A 1 -0.974 4.625 6.880 0.00 0.00 +0.030 C ATOM 19 C UNK A 1 -1.200 2.576 8.316 0.00 0.00 +0.030 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 4967 REMARK Name = DCSD005565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N THR A 1 -2.544 1.995 -0.963 0.00 0.00 -0.156 N ATOM 2 H THR A 1 -2.430 1.154 -1.517 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -3.361 2.991 -1.450 0.00 0.00 +0.421 C ATOM 4 O UNK A 0 -3.598 4.061 -0.899 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA THR A 1 -1.839 2.083 0.299 0.00 0.00 +0.231 C BRANCH 5 6 ATOM 6 C THR A 1 -0.513 2.852 0.124 0.00 0.00 +0.387 C ATOM 7 OXT THR A 1 -0.466 3.961 0.733 0.00 0.00 -0.244 OA ATOM 8 O THR A 1 0.372 2.298 -0.585 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB THR A 1 -1.710 0.704 0.965 0.00 0.00 +0.183 C ATOM 10 CG2 THR A 1 -3.035 0.197 1.527 0.00 0.00 +0.038 C BRANCH 9 11 ATOM 11 OG1 THR A 1 -1.223 -0.242 0.014 0.00 0.00 -0.221 OA ATOM 12 HG1 THR A 1 -0.385 0.112 -0.321 0.00 0.00 +0.000 HD ENDBRANCH 9 11 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O UNK A 0 -3.877 2.610 -2.657 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C UNK A 0 -4.751 3.552 -3.288 0.00 0.00 +0.138 C ATOM 15 C UNK A 0 -5.947 3.797 -2.369 0.00 0.00 +0.044 C ATOM 16 C UNK A 0 -5.207 2.942 -4.612 0.00 0.00 +0.044 C ATOM 17 C UNK A 0 -3.977 4.846 -3.531 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 4968 REMARK Name = DCSD005566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.840 2.083 0.299 0.00 0.00 +0.228 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.544 1.995 -0.963 0.00 0.00 -0.156 N ATOM 3 H LIG 1 -2.863 2.856 -1.394 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -2.804 0.808 -1.609 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -2.484 -0.309 -1.217 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 -3.481 1.057 -2.770 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 -3.822 -0.092 -3.554 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -2.533 -0.806 -3.956 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -4.572 0.400 -4.790 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -4.712 -1.007 -2.713 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -2.431 3.211 1.170 0.00 0.00 +0.387 C ATOM 12 OXT LIG 1 -3.000 2.813 2.228 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 -2.276 4.391 0.748 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 -0.319 2.152 0.087 0.00 0.00 +0.147 C ATOM 15 C LIG 1 0.461 2.056 1.395 0.00 0.00 +0.035 C BRANCH 14 16 ATOM 16 O LIG 1 0.092 1.090 -0.772 0.00 0.00 -0.349 OA BRANCH 16 17 ATOM 17 C LIG 1 1.317 1.396 -1.420 0.00 0.00 +0.169 C BRANCH 17 21 ATOM 18 C LIG 1 2.414 -1.884 -3.959 0.00 0.00 +0.000 A ATOM 19 C LIG 1 1.627 -0.847 -4.460 0.00 0.00 -0.000 A ATOM 20 C LIG 1 1.270 0.219 -3.634 0.00 0.00 -0.002 A ATOM 21 C LIG 1 1.701 0.249 -2.308 0.00 0.00 +0.007 A ATOM 22 C LIG 1 2.489 -0.788 -1.807 0.00 0.00 -0.002 A ATOM 23 C LIG 1 2.845 -1.854 -2.633 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 4969 REMARK Name = DCSD005567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.201 1.922 -1.688 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.297 1.642 -0.322 0.00 0.00 +0.001 A ATOM 3 C LIG 1 1.325 0.838 0.247 0.00 0.00 +0.014 A ATOM 4 C LIG 1 1.145 0.368 1.622 0.00 0.00 -0.001 A ATOM 5 C LIG 1 0.029 -0.381 1.589 0.00 0.00 +0.082 A ATOM 6 N LIG 1 -0.544 -0.444 0.297 0.00 0.00 -0.243 N ATOM 7 C LIG 1 -1.845 -1.237 -0.061 0.00 0.00 +0.421 C ATOM 8 O LIG 1 -2.229 -1.205 -1.219 0.00 0.00 -0.223 OA ATOM 9 C LIG 1 0.278 0.326 -0.538 0.00 0.00 +0.070 A ATOM 10 C LIG 1 0.165 0.590 -1.889 0.00 0.00 +0.018 A ATOM 11 C LIG 1 1.147 1.402 -2.462 0.00 0.00 +0.002 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 2.040 0.691 2.754 0.00 0.00 +0.061 C BRANCH 12 13 ATOM 13 CA LIG 1 1.671 1.999 3.475 0.00 0.00 +0.205 C BRANCH 13 14 ATOM 14 N LIG 1 0.516 1.807 4.326 0.00 0.00 -0.159 N ATOM 15 H LIG 1 0.673 1.554 5.296 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -0.783 1.949 3.893 0.00 0.00 +0.421 C ATOM 17 O LIG 1 -1.132 2.250 2.756 0.00 0.00 -0.225 OA BRANCH 16 18 ATOM 18 O LIG 1 -1.641 1.703 4.928 0.00 0.00 -0.441 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.036 1.815 4.622 0.00 0.00 +0.138 C ATOM 20 C LIG 1 -3.321 3.244 4.162 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.813 1.496 5.898 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -3.375 0.810 3.522 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 BRANCH 13 23 ATOM 23 C LIG 1 2.828 2.607 4.289 0.00 0.00 +0.385 C ATOM 24 OXT LIG 1 3.165 3.772 3.928 0.00 0.00 -0.244 OA ATOM 25 O LIG 1 3.302 1.891 5.215 0.00 0.00 -0.244 OA ENDBRANCH 13 23 ENDBRANCH 12 13 ENDBRANCH 4 12 BRANCH 7 26 ATOM 26 O LIG 1 -2.411 -1.887 0.988 0.00 0.00 -0.440 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.601 -2.619 0.682 0.00 0.00 +0.138 C ATOM 28 C LIG 1 -4.652 -1.642 0.158 0.00 0.00 +0.044 C ATOM 29 C LIG 1 -4.080 -3.281 1.973 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -3.266 -3.675 -0.370 0.00 0.00 +0.044 C ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 8 ENDMDL MODEL 4970 REMARK Name = DCSD005568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 2.732 0.961 8.905 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.486 1.651 9.984 0.00 0.00 -0.159 N ATOM 3 H LIG 1 2.981 2.173 10.666 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 4.838 1.594 10.073 0.00 0.00 +0.421 C ATOM 5 O LIG 1 5.606 1.001 9.322 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 5.226 2.323 11.161 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 6.636 2.373 11.409 0.00 0.00 +0.138 C ATOM 8 C LIG 1 7.139 0.950 11.646 0.00 0.00 +0.044 C ATOM 9 C LIG 1 6.854 3.235 12.651 0.00 0.00 +0.044 C ATOM 10 C LIG 1 7.321 2.998 10.194 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 1.433 0.532 9.603 0.00 0.00 +0.385 C ATOM 12 OXT LIG 1 1.248 -0.711 9.722 0.00 0.00 -0.244 OA ATOM 13 O LIG 1 0.695 1.491 9.973 0.00 0.00 -0.244 OA ENDBRANCH 1 11 BRANCH 1 14 ATOM 14 C LIG 1 2.583 1.906 7.707 0.00 0.00 +0.060 C BRANCH 14 16 ATOM 15 C LIG 1 2.596 0.604 5.573 0.00 0.00 -0.001 A ATOM 16 C LIG 1 1.873 1.285 6.552 0.00 0.00 -0.020 A ATOM 17 C LIG 1 0.485 1.385 6.451 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -0.179 0.804 5.371 0.00 0.00 +0.037 A ATOM 19 C LIG 1 0.544 0.123 4.391 0.00 0.00 +0.138 A ATOM 20 C LIG 1 1.932 0.024 4.492 0.00 0.00 +0.037 A BRANCH 19 21 ATOM 21 O LIG 1 -0.106 -0.445 3.332 0.00 0.00 -0.483 OA BRANCH 21 22 ATOM 22 C LIG 1 -0.536 -1.797 3.497 0.00 0.00 +0.133 C ATOM 23 C LIG 1 0.691 -2.670 3.751 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -1.238 -2.217 2.207 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -1.503 -1.859 4.679 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 4971 REMARK Name = DCSD005569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 6 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 7 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 9 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 17 O LIG 1 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ATOM 18 N LIG 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 19 H LIG 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 -4.225 -8.808 -0.040 0.00 0.00 +0.208 C BRANCH 20 21 ATOM 21 C LIG 1 -5.696 -8.415 -0.053 0.00 0.00 +0.338 C ATOM 22 O LIG 1 -6.123 -7.422 0.526 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 -6.456 -9.298 -0.761 0.00 0.00 -0.443 OA ATOM 24 C LIG 1 -7.857 -9.012 -0.811 0.00 0.00 +0.256 C ENDBRANCH 21 23 ENDBRANCH 20 21 BRANCH 20 25 ATOM 25 C LIG 1 -4.015 -10.199 0.554 0.00 0.00 +0.147 C BRANCH 25 26 ATOM 26 C LIG 1 -4.399 -10.449 2.021 0.00 0.00 +0.367 C ATOM 27 O LIG 1 -4.816 -9.456 2.676 0.00 0.00 -0.246 OA ATOM 28 O LIG 1 -4.244 -11.647 2.396 0.00 0.00 -0.246 OA ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 4972 REMARK Name = DCSD005570 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.208 C BRANCH 20 21 ATOM 21 C LIG 1 -6.167 -5.886 1.380 0.00 0.00 +0.338 C ATOM 22 O LIG 1 -7.282 -5.401 1.216 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 -5.751 -6.533 2.505 0.00 0.00 -0.455 OA BRANCH 23 24 ATOM 24 C LIG 1 -6.716 -6.636 3.557 0.00 0.00 +0.136 C ATOM 25 C LIG 1 -7.111 -5.226 3.994 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -6.062 -7.392 4.711 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -7.929 -7.402 3.031 0.00 0.00 +0.044 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 BRANCH 20 28 ATOM 28 C LIG 1 -5.502 -6.468 -0.985 0.00 0.00 +0.147 C BRANCH 28 29 ATOM 29 C LIG 1 -5.818 -7.971 -0.996 0.00 0.00 +0.367 C ATOM 30 O LIG 1 -5.643 -8.597 0.085 0.00 0.00 -0.246 OA ATOM 31 O LIG 1 -6.223 -8.403 -2.114 0.00 0.00 -0.246 OA ENDBRANCH 28 29 ENDBRANCH 20 28 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 4973 REMARK Name = DCSD005571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -5.289 -6.134 -1.157 0.00 0.00 +0.092 C ENDROOT BRANCH 1 2 ATOM 2 S UNK A 1 -4.083 -5.329 -2.263 0.00 0.00 -0.127 S BRANCH 2 3 ATOM 3 C UNK A 1 -3.223 -6.814 -2.825 0.00 0.00 +0.095 C BRANCH 3 7 ATOM 4 C UNK A 1 -1.560 -8.706 0.722 0.00 0.00 +0.000 A ATOM 5 C UNK A 1 -1.636 -7.315 0.643 0.00 0.00 -0.000 A ATOM 6 C UNK A 1 -2.169 -6.708 -0.494 0.00 0.00 -0.003 A ATOM 7 C UNK A 1 -2.626 -7.493 -1.553 0.00 0.00 -0.006 A ATOM 8 C UNK A 1 -2.551 -8.883 -1.474 0.00 0.00 -0.003 A ATOM 9 C UNK A 1 -2.018 -9.490 -0.337 0.00 0.00 -0.000 A ENDBRANCH 3 7 BRANCH 3 10 ATOM 10 C UNK A 1 -2.121 -6.336 -3.821 0.00 0.00 -0.006 A ATOM 11 C UNK A 1 -2.349 -5.226 -4.634 0.00 0.00 +0.000 A ATOM 12 C UNK A 1 -1.364 -4.799 -5.524 0.00 0.00 +0.037 A ATOM 13 C UNK A 1 -0.150 -5.481 -5.601 0.00 0.00 +0.139 A ATOM 14 C UNK A 1 0.079 -6.591 -4.787 0.00 0.00 +0.037 A ATOM 15 C UNK A 1 -0.907 -7.019 -3.897 0.00 0.00 +0.000 A BRANCH 13 16 ATOM 16 O UNK A 1 0.812 -5.063 -6.468 0.00 0.00 -0.471 OA ATOM 17 C UNK A 1 0.512 -3.922 -7.270 0.00 0.00 +0.253 C ENDBRANCH 13 16 ENDBRANCH 3 10 BRANCH 3 18 ATOM 18 C UNK A 1 -4.304 -7.701 -3.518 0.00 0.00 -0.006 A ATOM 19 C UNK A 1 -4.494 -7.619 -4.898 0.00 0.00 -0.003 A ATOM 20 C UNK A 1 -5.460 -8.411 -5.518 0.00 0.00 -0.000 A ATOM 21 C UNK A 1 -6.237 -9.285 -4.758 0.00 0.00 +0.000 A ATOM 22 C UNK A 1 -6.048 -9.367 -3.378 0.00 0.00 -0.000 A ATOM 23 C UNK A 1 -5.082 -8.575 -2.759 0.00 0.00 -0.003 A ENDBRANCH 3 18 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C UNK A 1 -5.896 -5.186 -0.118 0.00 0.00 +0.212 C BRANCH 24 25 ATOM 25 N UNK A 1 -4.923 -4.819 0.885 0.00 0.00 -0.158 N ATOM 26 H UNK A 1 -4.409 -3.953 0.759 0.00 0.00 +0.000 HD ATOM 27 C UNK A 0 -4.653 -5.579 2.003 0.00 0.00 +0.422 C ATOM 28 O UNK A 0 -5.189 -6.644 2.292 0.00 0.00 -0.225 OA BRANCH 27 29 ATOM 29 O UNK A 0 -3.685 -4.974 2.767 0.00 0.00 -0.433 OA BRANCH 29 30 ATOM 30 C UNK A 0 -3.306 -5.647 3.954 0.00 0.00 +0.219 C BRANCH 30 31 ATOM 31 C UNK A 0 -2.868 -4.612 4.983 0.00 0.00 +0.088 C ATOM 32 C UNK A 0 -1.774 -3.692 4.461 0.00 0.00 -0.015 A ATOM 33 C UNK A 0 -2.197 -2.345 4.511 0.00 0.00 -0.004 A ATOM 34 C UNK A 0 -3.544 -2.299 5.037 0.00 0.00 -0.004 A ATOM 35 C UNK A 0 -4.383 -1.221 5.273 0.00 0.00 -0.000 A ATOM 36 C UNK A 0 -5.654 -1.473 5.797 0.00 0.00 +0.000 A ATOM 37 C UNK A 0 -6.071 -2.784 6.081 0.00 0.00 -0.000 A ATOM 38 C UNK A 0 -5.226 -3.870 5.843 0.00 0.00 -0.004 A ATOM 39 C UNK A 0 -1.357 -1.326 4.092 0.00 0.00 -0.000 A ATOM 40 C UNK A 0 -0.084 -1.666 3.624 0.00 0.00 +0.000 A ATOM 41 C UNK A 0 0.335 -3.006 3.580 0.00 0.00 -0.000 A ATOM 42 C UNK A 0 -0.511 -4.033 4.003 0.00 0.00 -0.004 A ATOM 43 C UNK A 0 -3.969 -3.616 5.318 0.00 0.00 -0.015 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 44 ATOM 44 C UNK A 1 -6.655 -3.966 -0.680 0.00 0.00 +0.385 C ATOM 45 O UNK A 1 -6.687 -2.947 0.066 0.00 0.00 -0.244 OA ATOM 46 O UNK A 1 -7.136 -4.115 -1.840 0.00 0.00 -0.244 OA ENDBRANCH 24 44 ENDBRANCH 1 24 TORSDOF 12 ENDMDL MODEL 4974 REMARK Name = DCSD005573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.754 -7.877 1.346 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -0.844 -8.699 1.384 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.084 -8.135 1.603 0.00 0.00 -0.157 N ATOM 4 H LIG 1 -3.742 -7.365 1.538 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.098 -5.555 3.188 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 12 C LIG 1 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.583 -6.864 5.122 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C LIG 1 -3.593 -9.439 1.960 0.00 0.00 +0.228 C BRANCH 20 21 ATOM 21 C LIG 1 -3.598 -9.686 3.451 0.00 0.00 +0.344 C ATOM 22 O LIG 1 -3.990 -10.742 3.939 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 -3.114 -8.591 4.154 0.00 0.00 -0.418 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.104 -8.786 5.538 0.00 0.00 +0.208 A ATOM 25 C LIG 1 -4.220 -8.436 6.299 0.00 0.00 +0.206 A ATOM 26 F LIG 1 -5.303 -7.911 5.709 0.00 0.00 -0.198 F ATOM 27 C LIG 1 -4.211 -8.632 7.680 0.00 0.00 +0.200 A ATOM 28 F LIG 1 -5.282 -8.296 8.411 0.00 0.00 -0.199 F ATOM 29 C LIG 1 -3.088 -9.179 8.300 0.00 0.00 +0.199 A ATOM 30 F LIG 1 -3.080 -9.368 9.626 0.00 0.00 -0.199 F ATOM 31 C LIG 1 -1.973 -9.530 7.539 0.00 0.00 +0.200 A ATOM 32 F LIG 1 -0.894 -10.054 8.134 0.00 0.00 -0.199 F ATOM 33 C LIG 1 -1.981 -9.333 6.158 0.00 0.00 +0.206 A ATOM 34 F LIG 1 -0.907 -9.674 5.432 0.00 0.00 -0.198 F ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 4975 REMARK Name = DCSD005574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.550 1.036 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.246 0.907 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.653 2.164 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.252 -9.282 2.269 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.565 -8.508 1.129 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.041 1.507 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.426 -7.082 3.002 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.419 -6.031 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.138 -6.314 5.242 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.126 -7.629 5.659 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.687 4.746 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.118 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.407 3.418 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.541 -10.474 -0.223 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.197 C BRANCH 20 21 ATOM 21 C LIG 1 -6.175 -6.894 0.238 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -6.602 -7.392 1.626 0.00 0.00 +0.002 C BRANCH 21 23 ATOM 23 C LIG 1 -5.722 -8.056 -0.672 0.00 0.00 +0.002 C ATOM 24 C LIG 1 -5.353 -7.617 -2.082 0.00 0.00 +0.000 C ENDBRANCH 21 23 ENDBRANCH 20 21 BRANCH 20 25 ATOM 25 C LIG 1 -5.532 -4.622 1.165 0.00 0.00 +0.342 C ATOM 26 O LIG 1 -6.520 -3.951 0.883 0.00 0.00 -0.248 OA BRANCH 25 27 ATOM 27 O LIG 1 -4.698 -4.421 2.259 0.00 0.00 -0.418 OA BRANCH 27 28 ATOM 28 C LIG 1 -5.085 -3.341 3.054 0.00 0.00 +0.208 A ATOM 29 C LIG 1 -4.588 -2.065 2.788 0.00 0.00 +0.206 A ATOM 30 F LIG 1 -3.739 -1.870 1.770 0.00 0.00 -0.198 F ATOM 31 C LIG 1 -4.977 -0.985 3.581 0.00 0.00 +0.200 A ATOM 32 F LIG 1 -4.500 0.240 3.325 0.00 0.00 -0.199 F ATOM 33 C LIG 1 -5.862 -1.181 4.641 0.00 0.00 +0.199 A ATOM 34 F LIG 1 -6.235 -0.145 5.402 0.00 0.00 -0.199 F ATOM 35 C LIG 1 -6.359 -2.457 4.908 0.00 0.00 +0.200 A ATOM 36 F LIG 1 -7.208 -2.646 5.926 0.00 0.00 -0.199 F ATOM 37 C LIG 1 -5.970 -3.537 4.114 0.00 0.00 +0.206 A ATOM 38 F LIG 1 -6.453 -4.760 4.374 0.00 0.00 -0.198 F ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 20 25 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 4976 REMARK Name = DCSD005575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.550 1.036 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.246 0.907 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.653 2.164 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.252 -9.282 2.269 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.565 -8.508 1.129 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.041 1.507 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.426 -7.082 3.002 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.419 -6.031 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.138 -6.314 5.242 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.126 -7.629 5.659 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.687 4.746 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.118 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.407 3.418 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.541 -10.474 -0.223 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.197 C BRANCH 20 21 ATOM 21 C LIG 1 -5.429 -4.692 1.284 0.00 0.00 +0.342 C ATOM 22 O LIG 1 -5.207 -4.704 2.488 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 -6.074 -3.684 0.572 0.00 0.00 -0.418 OA BRANCH 23 24 ATOM 24 C LIG 1 -6.445 -2.602 1.373 0.00 0.00 +0.208 A ATOM 25 C LIG 1 -7.694 -2.590 1.994 0.00 0.00 +0.206 A ATOM 26 F LIG 1 -8.543 -3.613 1.825 0.00 0.00 -0.198 F ATOM 27 C LIG 1 -8.064 -1.510 2.796 0.00 0.00 +0.200 A ATOM 28 F LIG 1 -9.263 -1.499 3.393 0.00 0.00 -0.199 F ATOM 29 C LIG 1 -7.185 -0.443 2.977 0.00 0.00 +0.199 A ATOM 30 F LIG 1 -7.539 0.594 3.747 0.00 0.00 -0.199 F ATOM 31 C LIG 1 -5.936 -0.455 2.356 0.00 0.00 +0.200 A ATOM 32 F LIG 1 -5.092 0.571 2.529 0.00 0.00 -0.199 F ATOM 33 C LIG 1 -5.566 -1.534 1.554 0.00 0.00 +0.206 A ATOM 34 F LIG 1 -4.364 -1.541 0.962 0.00 0.00 -0.198 F ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 BRANCH 20 35 ATOM 35 C LIG 1 -6.145 -6.902 0.298 0.00 0.00 +0.033 C BRANCH 35 36 ATOM 36 C LIG 1 -5.832 -8.105 -0.613 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -6.916 -9.182 -0.551 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -5.664 -7.627 -2.058 0.00 0.00 +0.000 C ENDBRANCH 35 36 ENDBRANCH 20 35 ENDBRANCH 3 20 TORSDOF 9 ENDMDL MODEL 4977 REMARK Name = DCSD005576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -6.269 -6.005 2.571 0.00 0.00 +0.004 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 -7.483 -6.595 3.295 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C UNK A 1 -7.510 -6.236 4.778 0.00 0.00 +0.090 C BRANCH 3 4 ATOM 4 N UNK A 1 -8.637 -6.807 5.464 0.00 0.00 -0.208 NA ATOM 5 H UNK A 1 -8.454 -7.792 5.687 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 C UNK A 1 -8.927 -6.098 6.711 0.00 0.00 +0.115 C BRANCH 6 10 ATOM 7 C UNK A 1 -9.718 -1.901 5.882 0.00 0.00 +0.000 A ATOM 8 C UNK A 1 -10.000 -2.868 4.917 0.00 0.00 -0.000 A ATOM 9 C UNK A 1 -9.746 -4.213 5.183 0.00 0.00 -0.002 A ATOM 10 C UNK A 1 -9.211 -4.592 6.414 0.00 0.00 -0.001 A ATOM 11 C UNK A 1 -8.929 -3.625 7.379 0.00 0.00 -0.002 A ATOM 12 C UNK A 1 -9.183 -2.280 7.113 0.00 0.00 -0.000 A ENDBRANCH 6 10 BRANCH 6 13 ATOM 13 C UNK A 1 -7.655 -6.338 7.582 0.00 0.00 -0.001 A ATOM 14 C UNK A 1 -7.590 -7.442 8.433 0.00 0.00 -0.002 A ATOM 15 C UNK A 1 -6.453 -7.657 9.212 0.00 0.00 -0.000 A ATOM 16 C UNK A 1 -5.381 -6.768 9.140 0.00 0.00 +0.000 A ATOM 17 C UNK A 1 -5.445 -5.664 8.290 0.00 0.00 -0.000 A ATOM 18 C UNK A 1 -6.582 -5.449 7.511 0.00 0.00 -0.002 A ENDBRANCH 6 13 BRANCH 6 19 ATOM 19 C UNK A 1 -10.239 -6.655 7.348 0.00 0.00 -0.001 A ATOM 20 C UNK A 1 -10.922 -7.703 6.732 0.00 0.00 -0.002 A ATOM 21 C UNK A 1 -12.095 -8.202 7.300 0.00 0.00 -0.000 A ATOM 22 C UNK A 1 -12.583 -7.652 8.486 0.00 0.00 +0.000 A ATOM 23 C UNK A 1 -11.899 -6.604 9.102 0.00 0.00 -0.000 A ATOM 24 C UNK A 1 -10.727 -6.106 8.534 0.00 0.00 -0.002 A ENDBRANCH 6 19 ENDBRANCH 4 6 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 C UNK A 1 -6.241 -6.434 1.098 0.00 0.00 +0.034 C BRANCH 25 26 ATOM 26 C UNK A 1 -5.071 -5.814 0.325 0.00 0.00 +0.201 C BRANCH 26 27 ATOM 27 N UNK A 1 -5.174 -4.373 0.299 0.00 0.00 -0.159 N ATOM 28 H UNK A 1 -4.710 -3.847 1.033 0.00 0.00 +0.000 HD ATOM 29 C UNK A 0 -5.866 -3.673 -0.666 0.00 0.00 +0.422 C ATOM 30 O UNK A 0 -6.473 -4.165 -1.611 0.00 0.00 -0.225 OA BRANCH 29 31 ATOM 31 O UNK A 0 -5.783 -2.323 -0.425 0.00 0.00 -0.433 OA BRANCH 31 32 ATOM 32 C UNK A 0 -6.452 -1.477 -1.343 0.00 0.00 +0.219 C BRANCH 32 33 ATOM 33 C UNK A 0 -6.247 -0.030 -0.910 0.00 0.00 +0.088 C ATOM 34 C UNK A 0 -6.675 0.219 0.529 0.00 0.00 -0.015 A ATOM 35 C UNK A 0 -5.589 0.709 1.288 0.00 0.00 -0.004 A ATOM 36 C UNK A 0 -4.425 0.799 0.434 0.00 0.00 -0.004 A ATOM 37 C UNK A 0 -3.133 1.217 0.711 0.00 0.00 -0.000 A ATOM 38 C UNK A 0 -2.194 1.202 -0.325 0.00 0.00 +0.000 A ATOM 39 C UNK A 0 -2.551 0.776 -1.615 0.00 0.00 -0.000 A ATOM 40 C UNK A 0 -3.852 0.354 -1.895 0.00 0.00 -0.004 A ATOM 41 C UNK A 0 -5.748 1.015 2.630 0.00 0.00 -0.000 A ATOM 42 C UNK A 0 -7.007 0.831 3.208 0.00 0.00 +0.000 A ATOM 43 C UNK A 0 -8.086 0.348 2.448 0.00 0.00 -0.000 A ATOM 44 C UNK A 0 -7.926 0.039 1.096 0.00 0.00 -0.004 A ATOM 45 C UNK A 0 -4.777 0.365 -0.864 0.00 0.00 -0.015 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 46 ATOM 46 C UNK A 1 -3.694 -6.235 0.871 0.00 0.00 +0.384 C ATOM 47 O UNK A 1 -2.756 -5.401 0.736 0.00 0.00 -0.244 OA ATOM 48 O UNK A 1 -3.669 -7.389 1.390 0.00 0.00 -0.244 OA ENDBRANCH 26 46 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 14 ENDMDL MODEL 4978 REMARK Name = DCSD005577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.550 1.036 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.246 0.907 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.653 2.164 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.252 -9.282 2.269 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.565 -8.508 1.129 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.041 1.507 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.426 -7.082 3.002 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.419 -6.031 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.138 -6.314 5.242 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.126 -7.629 5.659 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.687 4.746 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.118 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.407 3.418 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.541 -10.474 -0.223 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.198 C BRANCH 20 21 ATOM 21 C LIG 1 -6.169 -5.893 1.379 0.00 0.00 +0.342 C ATOM 22 O LIG 1 -7.286 -5.413 1.215 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 -5.734 -6.574 2.510 0.00 0.00 -0.418 OA BRANCH 23 24 ATOM 24 C LIG 1 -6.711 -6.671 3.503 0.00 0.00 +0.208 A ATOM 25 C LIG 1 -6.817 -5.678 4.477 0.00 0.00 +0.206 A ATOM 26 F LIG 1 -5.984 -4.629 4.465 0.00 0.00 -0.198 F ATOM 27 C LIG 1 -7.794 -5.775 5.468 0.00 0.00 +0.200 A ATOM 28 F LIG 1 -7.896 -4.821 6.403 0.00 0.00 -0.199 F ATOM 29 C LIG 1 -8.665 -6.864 5.485 0.00 0.00 +0.199 A ATOM 30 F LIG 1 -9.603 -6.957 6.436 0.00 0.00 -0.199 F ATOM 31 C LIG 1 -8.559 -7.857 4.511 0.00 0.00 +0.200 A ATOM 32 F LIG 1 -9.395 -8.903 4.527 0.00 0.00 -0.199 F ATOM 33 C LIG 1 -7.582 -7.761 3.520 0.00 0.00 +0.206 A ATOM 34 F LIG 1 -7.487 -8.717 2.586 0.00 0.00 -0.198 F ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 BRANCH 20 35 ATOM 35 C LIG 1 -5.507 -6.475 -0.989 0.00 0.00 +0.045 C BRANCH 35 36 ATOM 36 C LIG 1 -5.893 -7.948 -0.828 0.00 0.00 +0.060 C BRANCH 36 37 ATOM 37 S LIG 1 -6.396 -8.654 -2.425 0.00 0.00 -0.139 S ATOM 38 C LIG 1 -4.751 -8.902 -3.131 0.00 0.00 +0.069 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 20 35 ENDBRANCH 3 20 TORSDOF 10 ENDMDL MODEL 4979 REMARK Name = DCSD005578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.104 -1.115 -0.942 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -2.910 -1.202 0.269 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -2.103 -1.180 -1.899 0.00 0.00 -0.237 N ATOM 4 C LIG 1 -0.724 -1.530 -1.590 0.00 0.00 +0.178 C ATOM 5 C LIG 1 -0.119 -1.925 -2.933 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -0.922 -1.105 -3.941 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -2.318 -1.078 -3.339 0.00 0.00 +0.097 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -0.074 -0.303 -1.025 0.00 0.00 +0.340 C ATOM 9 O LIG 1 -0.389 0.842 -1.323 0.00 0.00 -0.248 OA BRANCH 8 10 ATOM 10 O LIG 1 0.914 -0.695 -0.130 0.00 0.00 -0.418 OA BRANCH 10 11 ATOM 11 C LIG 1 1.578 0.388 0.451 0.00 0.00 +0.208 A ATOM 12 C LIG 1 2.717 0.916 -0.159 0.00 0.00 +0.206 A ATOM 13 F LIG 1 3.178 0.388 -1.301 0.00 0.00 -0.198 F ATOM 14 C LIG 1 3.379 1.999 0.420 0.00 0.00 +0.200 A ATOM 15 F LIG 1 4.472 2.506 -0.166 0.00 0.00 -0.199 F ATOM 16 C LIG 1 2.903 2.554 1.608 0.00 0.00 +0.199 A ATOM 17 F LIG 1 3.538 3.594 2.163 0.00 0.00 -0.199 F ATOM 18 C LIG 1 1.764 2.026 2.217 0.00 0.00 +0.200 A ATOM 19 F LIG 1 1.308 2.558 3.358 0.00 0.00 -0.199 F ATOM 20 C LIG 1 1.102 0.943 1.639 0.00 0.00 +0.206 A ATOM 21 F LIG 1 0.008 0.442 2.228 0.00 0.00 -0.198 F ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 22 ATOM 22 O LIG 1 -4.340 -0.939 -1.504 0.00 0.00 -0.434 OA BRANCH 22 23 ATOM 23 C LIG 1 -5.439 -0.858 -0.590 0.00 0.00 +0.219 C BRANCH 23 28 ATOM 24 C LIG 1 -7.473 -3.525 -4.474 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.314 -2.163 -4.746 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -7.071 -1.305 -3.686 0.00 0.00 -0.004 A ATOM 27 C LIG 1 -6.985 -1.800 -2.365 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -6.723 -0.663 -1.388 0.00 0.00 +0.088 C ATOM 29 C LIG 1 -6.656 0.534 -2.325 0.00 0.00 -0.015 A ATOM 30 C LIG 1 -6.442 1.865 -2.004 0.00 0.00 -0.004 A ATOM 31 C LIG 1 -6.434 2.799 -3.042 0.00 0.00 -0.000 A ATOM 32 C LIG 1 -6.641 2.398 -4.372 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.861 1.054 -4.691 0.00 0.00 -0.000 A ATOM 34 C LIG 1 -7.148 -3.149 -2.091 0.00 0.00 -0.004 A ATOM 35 C LIG 1 -6.870 0.127 -3.661 0.00 0.00 -0.004 A ATOM 36 C LIG 1 -7.392 -4.013 -3.159 0.00 0.00 -0.000 A ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 6 ENDMDL MODEL 4980 REMARK Name = DCSD005579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.584 -5.838 0.429 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -2.395 -4.891 -0.326 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -3.814 -6.344 0.795 0.00 0.00 -0.159 N ATOM 4 H LIG 1 -3.837 -7.135 1.431 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.253 -6.139 0.749 0.00 0.00 +0.219 C BRANCH 6 11 ATOM 7 C LIG 1 0.224 -11.247 0.905 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.078 -10.654 2.162 0.00 0.00 -0.000 A ATOM 9 C LIG 1 0.251 -9.283 2.267 0.00 0.00 -0.004 A ATOM 10 C LIG 1 0.564 -8.509 1.127 0.00 0.00 -0.015 A ATOM 11 C LIG 1 0.712 -7.042 1.506 0.00 0.00 +0.088 C ATOM 12 C LIG 1 0.427 -7.083 3.001 0.00 0.00 -0.015 A ATOM 13 C LIG 1 0.420 -6.032 3.904 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.139 -6.315 5.241 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.125 -7.631 5.658 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.112 -8.689 4.744 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.716 -9.093 -0.120 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.167 -8.409 3.417 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.540 -10.474 -0.225 0.00 0.00 -0.000 A ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C LIG 1 -5.072 -5.811 0.325 0.00 0.00 +0.197 C BRANCH 20 21 ATOM 21 C LIG 1 -6.173 -6.889 0.237 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -6.598 -7.420 1.611 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -5.743 -8.052 -0.662 0.00 0.00 +0.002 C ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -5.533 -4.626 1.169 0.00 0.00 +0.342 C ATOM 25 O LIG 1 -6.523 -3.956 0.890 0.00 0.00 -0.248 OA BRANCH 24 26 ATOM 26 O LIG 1 -4.700 -4.427 2.264 0.00 0.00 -0.418 OA BRANCH 26 27 ATOM 27 C LIG 1 -5.089 -3.350 3.063 0.00 0.00 +0.208 A ATOM 28 C LIG 1 -4.594 -2.072 2.801 0.00 0.00 +0.206 A ATOM 29 F LIG 1 -3.744 -1.873 1.784 0.00 0.00 -0.198 F ATOM 30 C LIG 1 -4.984 -0.996 3.598 0.00 0.00 +0.200 A ATOM 31 F LIG 1 -4.509 0.231 3.346 0.00 0.00 -0.199 F ATOM 32 C LIG 1 -5.869 -1.197 4.657 0.00 0.00 +0.199 A ATOM 33 F LIG 1 -6.244 -0.163 5.422 0.00 0.00 -0.199 F ATOM 34 C LIG 1 -6.364 -2.474 4.919 0.00 0.00 +0.200 A ATOM 35 F LIG 1 -7.214 -2.668 5.936 0.00 0.00 -0.199 F ATOM 36 C LIG 1 -5.974 -3.551 4.122 0.00 0.00 +0.206 A ATOM 37 F LIG 1 -6.455 -4.775 4.378 0.00 0.00 -0.198 F ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 20 24 ENDBRANCH 3 20 TORSDOF 8 ENDMDL MODEL 4981 REMARK Name = DCSD005580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.537 1.272 -4.009 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -0.065 0.204 -4.047 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 1.882 1.429 -3.738 0.00 0.00 -0.158 N ATOM 4 H LIG 1 2.263 2.372 -3.736 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -0.036 2.493 -4.232 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 -1.437 2.481 -4.527 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 -2.772 6.510 -5.146 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.307 5.756 -6.223 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -1.873 4.446 -6.022 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -1.904 3.890 -4.743 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -2.370 4.644 -3.666 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -2.804 5.954 -3.868 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 C LIG 1 2.777 0.335 -3.458 0.00 0.00 +0.208 C BRANCH 13 14 ATOM 14 C LIG 1 3.847 0.704 -2.439 0.00 0.00 +0.338 C ATOM 15 O LIG 1 3.979 1.840 -1.998 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 4.625 -0.364 -2.104 0.00 0.00 -0.443 OA ATOM 17 C LIG 1 5.669 -0.101 -1.160 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 13 14 BRANCH 13 18 ATOM 18 C LIG 1 3.386 -0.230 -4.739 0.00 0.00 +0.147 C BRANCH 18 19 ATOM 19 C LIG 1 4.303 0.665 -5.586 0.00 0.00 +0.367 C ATOM 20 O LIG 1 4.453 1.855 -5.197 0.00 0.00 -0.246 OA ATOM 21 O LIG 1 4.804 0.083 -6.592 0.00 0.00 -0.246 OA ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 3 13 TORSDOF 8 ENDMDL MODEL 4982 REMARK Name = DCSD005581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.497 -5.010 4.963 0.00 0.00 +0.422 C ATOM 2 O LIG 1 -1.062 -5.760 4.096 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 -1.974 -3.733 4.760 0.00 0.00 -0.158 N ATOM 4 H LIG 1 -2.308 -3.213 5.564 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 -1.580 -5.324 6.291 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 -1.116 -6.629 6.653 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 -1.573 -7.151 10.887 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.608 -7.509 10.024 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -2.460 -7.339 8.648 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -1.275 -6.812 8.134 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -0.239 -6.454 8.997 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -0.388 -6.623 10.373 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA LIG 1 -2.026 -3.094 3.463 0.00 0.00 +0.212 C BRANCH 13 14 ATOM 14 C LIG 1 -3.267 -2.184 3.380 0.00 0.00 +0.385 C ATOM 15 OXT LIG 1 -4.130 -2.555 2.532 0.00 0.00 -0.244 OA ATOM 16 O LIG 1 -3.288 -1.190 4.157 0.00 0.00 -0.244 OA ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 -0.693 -2.396 3.185 0.00 0.00 +0.143 C BRANCH 17 18 ATOM 18 C LIG 1 -0.610 -1.821 1.787 0.00 0.00 +0.319 C ATOM 19 O LIG 1 -1.215 -2.244 0.813 0.00 0.00 -0.250 OA BRANCH 18 20 ATOM 20 O LIG 1 0.263 -0.770 1.793 0.00 0.00 -0.456 OA BRANCH 20 21 ATOM 21 C LIG 1 0.464 -0.129 0.529 0.00 0.00 +0.136 C ATOM 22 C LIG 1 1.030 -1.155 -0.452 0.00 0.00 +0.044 C ATOM 23 C LIG 1 1.455 1.012 0.744 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -0.879 0.411 0.039 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 13 TORSDOF 9 ENDMDL MODEL 4983 REMARK Name = DCSD005583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.612 1.922 -4.181 0.00 0.00 +0.422 C ATOM 2 O LIG 1 4.411 2.850 -4.109 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 2.539 1.718 -3.336 0.00 0.00 -0.159 N ATOM 4 H LIG 1 1.947 0.907 -3.500 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 3.658 0.929 -5.119 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 4.729 1.015 -6.067 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 4.457 -2.291 -8.787 0.00 0.00 +0.000 A ATOM 8 C LIG 1 3.801 -1.095 -9.076 0.00 0.00 -0.000 A ATOM 9 C LIG 1 3.890 -0.020 -8.191 0.00 0.00 -0.001 A ATOM 10 C LIG 1 4.634 -0.142 -7.018 0.00 0.00 +0.021 A ATOM 11 C LIG 1 5.290 -1.338 -6.729 0.00 0.00 -0.001 A ATOM 12 C LIG 1 5.202 -2.413 -7.614 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 C LIG 1 2.207 2.587 -2.236 0.00 0.00 +0.197 C BRANCH 13 14 ATOM 14 C LIG 1 1.634 1.824 -1.049 0.00 0.00 +0.337 C ATOM 15 O LIG 1 1.375 2.363 0.022 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 1.455 0.502 -1.327 0.00 0.00 -0.447 OA BRANCH 16 17 ATOM 17 C LIG 1 0.920 -0.290 -0.261 0.00 0.00 +0.209 C ATOM 18 C LIG 1 0.785 -1.722 -0.732 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 13 14 BRANCH 13 19 ATOM 19 C LIG 1 1.280 3.726 -2.677 0.00 0.00 +0.045 C BRANCH 19 20 ATOM 20 C LIG 1 -0.095 3.258 -3.160 0.00 0.00 +0.116 C BRANCH 20 21 ATOM 21 C LIG 1 -1.021 4.373 -3.659 0.00 0.00 +0.365 C ATOM 22 O LIG 1 -0.495 5.524 -3.645 0.00 0.00 -0.246 OA ATOM 23 O LIG 1 -2.180 4.029 -4.019 0.00 0.00 -0.246 OA ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 3 13 TORSDOF 10 ENDMDL MODEL 4984 REMARK Name = DCSD005584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.761 -1.485 -5.678 0.00 0.00 +0.197 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.720 -0.165 -6.253 0.00 0.00 -0.159 N ATOM 3 H LIG 1 4.137 0.600 -5.727 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 3.148 0.124 -7.476 0.00 0.00 +0.422 C ATOM 5 O LIG 1 2.609 -0.687 -8.222 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 3.269 1.459 -7.741 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C LIG 1 2.716 1.902 -8.985 0.00 0.00 +0.237 C BRANCH 7 8 ATOM 8 C LIG 1 2.932 3.381 -9.119 0.00 0.00 +0.021 A ATOM 9 C LIG 1 4.092 3.864 -9.725 0.00 0.00 -0.001 A ATOM 10 C LIG 1 4.293 5.239 -9.849 0.00 0.00 -0.000 A ATOM 11 C LIG 1 3.335 6.130 -9.367 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.175 5.647 -8.762 0.00 0.00 -0.000 A ATOM 13 C LIG 1 1.973 4.273 -8.637 0.00 0.00 -0.001 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 5.038 -1.725 -4.885 0.00 0.00 +0.337 C ATOM 15 O LIG 1 5.319 -2.815 -4.395 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 5.805 -0.603 -4.793 0.00 0.00 -0.442 OA BRANCH 16 17 ATOM 17 C LIG 1 7.027 -0.743 -4.060 0.00 0.00 +0.235 C BRANCH 17 21 ATOM 18 C LIG 1 9.086 3.021 -4.039 0.00 0.00 +0.000 A ATOM 19 C LIG 1 8.176 2.718 -3.026 0.00 0.00 -0.000 A ATOM 20 C LIG 1 7.507 1.494 -3.033 0.00 0.00 -0.001 A ATOM 21 C LIG 1 7.747 0.574 -4.053 0.00 0.00 +0.021 A ATOM 22 C LIG 1 8.657 0.877 -5.066 0.00 0.00 -0.001 A ATOM 23 C LIG 1 9.326 2.101 -5.059 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 24 ATOM 24 C LIG 1 2.510 -1.787 -4.844 0.00 0.00 +0.045 C BRANCH 24 25 ATOM 25 C LIG 1 2.351 -0.902 -3.602 0.00 0.00 +0.112 C BRANCH 25 26 ATOM 26 C LIG 1 1.073 -1.211 -2.853 0.00 0.00 +0.317 C ATOM 27 O LIG 1 0.241 -2.043 -3.188 0.00 0.00 -0.250 OA BRANCH 26 28 ATOM 28 O LIG 1 1.004 -0.409 -1.749 0.00 0.00 -0.456 OA BRANCH 28 29 ATOM 29 C LIG 1 -0.159 -0.582 -0.933 0.00 0.00 +0.136 C ATOM 30 C LIG 1 -1.395 -0.267 -1.774 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -0.046 0.388 0.241 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -0.192 -2.026 -0.435 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 13 ENDMDL MODEL 4985 REMARK Name = DCSD005585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.077 1.246 2.103 0.00 0.00 +0.199 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 2.639 2.780 3.435 0.00 0.00 +0.422 C ATOM 3 O LIG 1 2.354 3.546 2.520 0.00 0.00 -0.225 OA ATOM 4 N LIG 1 3.447 1.666 3.329 0.00 0.00 -0.159 N ATOM 5 H LIG 1 3.608 1.109 4.164 0.00 0.00 +0.000 HD BRANCH 2 6 ATOM 6 O LIG 1 2.196 2.909 4.721 0.00 0.00 -0.428 OA BRANCH 6 7 ATOM 7 C LIG 1 1.341 4.030 4.978 0.00 0.00 +0.237 C BRANCH 7 11 ATOM 8 C LIG 1 0.218 4.015 9.118 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.367 4.693 8.710 0.00 0.00 -0.000 A ATOM 10 C LIG 1 1.732 4.698 7.363 0.00 0.00 -0.001 A ATOM 11 C LIG 1 0.948 4.025 6.426 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -0.200 3.346 6.835 0.00 0.00 -0.001 A ATOM 13 C LIG 1 -0.565 3.342 8.181 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C LIG 1 5.445 0.628 2.373 0.00 0.00 +0.360 C ATOM 15 O LIG 1 5.682 -0.034 3.379 0.00 0.00 -0.246 OA BRANCH 14 16 ATOM 16 O LIG 1 6.340 0.897 1.380 0.00 0.00 -0.335 OA BRANCH 16 17 ATOM 17 N LIG 1 7.601 0.318 1.645 0.00 0.00 -0.062 N ATOM 18 C LIG 1 8.587 1.014 2.269 0.00 0.00 +0.264 C ATOM 19 O LIG 1 8.571 2.169 2.666 0.00 0.00 -0.272 OA ATOM 20 C LIG 1 9.752 0.072 2.407 0.00 0.00 +0.098 C ATOM 21 C LIG 1 9.305 -1.218 1.716 0.00 0.00 +0.098 C ATOM 22 C LIG 1 7.911 -0.936 1.225 0.00 0.00 +0.264 C ATOM 23 O LIG 1 7.224 -1.718 0.586 0.00 0.00 -0.272 OA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 24 ATOM 24 C LIG 1 3.199 0.246 1.338 0.00 0.00 +0.033 C BRANCH 24 25 ATOM 25 C LIG 1 3.720 -0.148 -0.059 0.00 0.00 +0.002 C ATOM 26 C LIG 1 2.830 -1.188 -0.742 0.00 0.00 +0.000 C ATOM 27 C LIG 1 3.826 1.099 -0.941 0.00 0.00 +0.000 C ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 9 ENDMDL MODEL 4986 REMARK Name = DCSD005586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.557 -1.307 0.717 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -1.957 -2.574 0.945 0.00 0.00 -0.224 NA ATOM 3 C LIG 1 -1.077 -3.541 0.619 0.00 0.00 +0.172 A ATOM 4 C LIG 1 0.159 -3.252 0.083 0.00 0.00 +0.149 A ATOM 5 BR LIG 1 1.399 -4.618 -0.379 0.00 0.00 -0.025 Br ATOM 6 N LIG 1 0.559 -1.985 -0.144 0.00 0.00 -0.228 NA ATOM 7 C LIG 1 -0.321 -1.018 0.182 0.00 0.00 +0.135 A ATOM 8 BR LIG 1 0.174 0.784 -0.110 0.00 0.00 -0.026 Br ENDROOT BRANCH 3 9 ATOM 9 N LIG 1 -1.457 -4.883 0.842 0.00 0.00 -0.217 N ATOM 10 H LIG 1 -0.791 -5.589 0.593 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -2.723 -5.248 1.396 0.00 0.00 +0.137 C ENDBRANCH 3 9 TORSDOF 1 ENDMDL MODEL 4987 REMARK Name = DCSD005587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.020 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.090 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.032 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.086 A ATOM 5 CL LIG 1 1.754 -1.106 4.396 0.00 0.00 -0.080 Cl ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.151 A ATOM 7 F LIG 1 -0.279 0.071 2.588 0.00 0.00 -0.203 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.032 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 4.011 -2.210 -0.073 0.00 0.00 -0.128 N ATOM 10 H LIG 1 4.724 -2.675 0.452 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 4.007 -2.230 -1.073 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 4988 REMARK Name = DCSD005589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.945 -1.520 -0.002 0.00 0.00 +0.019 A ATOM 2 C LIG 1 1.445 -2.782 -0.264 0.00 0.00 +0.088 A ATOM 3 CL LIG 1 2.316 -4.251 -0.405 0.00 0.00 -0.075 Cl ATOM 4 S LIG 1 -0.264 -2.769 -0.464 0.00 0.00 -0.059 S ATOM 5 C LIG 1 -0.304 -1.113 -0.183 0.00 0.00 +0.104 A ATOM 6 N LIG 1 -1.504 -0.459 -0.177 0.00 0.00 -0.155 N ATOM 7 H LIG 1 -2.355 -0.955 -0.419 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -1.554 0.892 0.163 0.00 0.00 +0.345 C ATOM 9 O LIG 1 -2.640 1.478 0.231 0.00 0.00 -0.249 OA ATOM 10 N LIG 1 -0.323 1.508 0.448 0.00 0.00 -0.152 N ATOM 11 C LIG 1 1.027 0.934 0.250 0.00 0.00 +0.211 C ATOM 12 C LIG 1 0.915 -0.533 0.033 0.00 0.00 +0.038 A ENDROOT BRANCH 10 13 ATOM 13 N LIG 1 -0.386 2.831 0.903 0.00 0.00 -0.011 NA ATOM 14 H LIG 1 0.440 3.352 0.589 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -1.185 3.314 0.478 0.00 0.00 +0.000 HD ENDBRANCH 10 13 BRANCH 11 16 ATOM 16 N LIG 1 1.828 1.164 1.450 0.00 0.00 -0.104 NA ATOM 17 H LIG 1 2.607 0.565 1.616 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 1.697 2.021 1.943 0.00 0.00 +0.000 HD ENDBRANCH 11 16 TORSDOF 2 ENDMDL MODEL 4989 REMARK Name = DCSD005590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.650 -5.723 7.817 0.00 0.00 -0.140 N ATOM 2 H LIG 1 -1.210 -5.556 8.650 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.894 -6.909 7.152 0.00 0.00 +0.425 C ATOM 4 O LIG 1 -0.350 -7.324 6.136 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 0.450 -3.561 8.219 0.00 0.00 +0.138 A ATOM 6 S LIG 1 1.655 -2.544 7.553 0.00 0.00 -0.065 S ATOM 7 C LIG 1 1.957 -3.647 6.278 0.00 0.00 +0.038 A ATOM 8 C LIG 1 1.155 -4.764 6.360 0.00 0.00 +0.026 A ATOM 9 C LIG 1 0.282 -4.714 7.485 0.00 0.00 +0.102 A BRANCH 5 12 ATOM 10 C LIG 1 0.322 -3.515 10.364 0.00 0.00 +0.240 C ATOM 11 O LIG 1 0.802 -3.842 11.387 0.00 0.00 -0.210 OA ATOM 12 N LIG 1 -0.196 -3.164 9.344 0.00 0.00 -0.159 NA ENDBRANCH 5 12 ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 O LIG 1 -1.879 -7.595 7.814 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 -2.257 -8.853 7.254 0.00 0.00 +0.138 C ATOM 15 C LIG 1 -2.784 -8.617 5.840 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -3.350 -9.443 8.143 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -1.031 -9.764 7.234 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 4990 REMARK Name = DCSD005591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.869 6.437 -0.284 0.00 0.00 +0.112 S ATOM 2 O LIG 1 -1.474 6.927 -1.593 0.00 0.00 -0.145 OA ATOM 3 O LIG 1 -3.239 6.055 0.005 0.00 0.00 -0.145 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.812 5.088 0.145 0.00 0.00 +0.195 C BRANCH 4 5 ATOM 5 C LIG 1 -1.142 3.827 -0.637 0.00 0.00 +0.138 C BRANCH 5 6 ATOM 6 C LIG 1 -0.279 2.646 -0.249 0.00 0.00 +0.319 C ATOM 7 O LIG 1 0.596 2.662 0.605 0.00 0.00 -0.250 OA BRANCH 6 8 ATOM 8 O LIG 1 -0.658 1.559 -0.986 0.00 0.00 -0.444 OA ATOM 9 C LIG 1 0.052 0.348 -0.709 0.00 0.00 +0.256 C ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 O LIG 1 -1.342 7.474 0.863 0.00 0.00 -0.104 OA BRANCH 10 11 ATOM 11 N LIG 1 -2.032 8.751 0.798 0.00 0.00 +0.070 NA ATOM 12 H LIG 1 -1.865 9.004 -0.175 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -3.001 8.442 0.855 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 4991 REMARK Name = DCSD005592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.030 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.158 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.309 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.106 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.150 A ATOM 6 F LIG 1 -0.268 0.065 2.611 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.101 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 -0.300 0.171 -0.212 0.00 0.00 +0.421 C ATOM 9 F LIG 1 -0.456 1.494 0.084 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -1.520 -0.400 0.011 0.00 0.00 -0.166 F ATOM 11 F LIG 1 -0.124 0.117 -1.565 0.00 0.00 -0.166 F ENDBRANCH 7 8 BRANCH 2 12 ATOM 12 N LIG 1 4.003 -2.205 -0.098 0.00 0.00 -0.122 N ATOM 13 H LIG 1 4.722 -2.672 0.414 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 3.980 -2.215 -1.096 0.00 0.00 +0.000 HD ENDBRANCH 2 12 BRANCH 3 15 ATOM 15 N LIG 1 3.921 -2.253 2.762 0.00 0.00 +0.082 N ATOM 16 O LIG 1 4.895 -1.548 3.115 0.00 0.00 +0.042 OA ATOM 17 O LIG 1 3.834 -3.468 3.054 0.00 0.00 -0.576 OA ENDBRANCH 3 15 TORSDOF 3 ENDMDL MODEL 4992 REMARK Name = DCSD005593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.096 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.097 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.014 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.030 A ATOM 6 I LIG 1 -0.843 0.370 2.957 0.00 0.00 -0.043 I ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.004 -2.206 -0.093 0.00 0.00 -0.128 N ATOM 9 H LIG 1 4.722 -2.673 0.421 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.985 -2.218 -1.092 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 C LIG 1 3.961 -2.274 2.788 0.00 0.00 +0.389 C ATOM 12 O LIG 1 4.958 -1.546 3.148 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 3.868 -3.522 3.085 0.00 0.00 -0.240 OA ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 4993 REMARK Name = DCSD005595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.779 -0.989 1.250 0.00 0.00 +0.090 A ATOM 2 C LIG 1 2.627 -1.429 2.267 0.00 0.00 +0.145 A ATOM 3 C LIG 1 3.658 -2.322 1.977 0.00 0.00 +0.306 A ATOM 4 C LIG 1 3.841 -2.776 0.670 0.00 0.00 +0.088 A ATOM 5 C LIG 1 2.993 -2.336 -0.346 0.00 0.00 +0.065 A ATOM 6 CL LIG 1 3.219 -2.896 -1.958 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 1.962 -1.442 -0.056 0.00 0.00 +0.023 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 4.539 -2.789 2.992 0.00 0.00 +0.082 N ATOM 9 O LIG 1 4.239 -3.830 3.622 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 5.588 -2.145 3.226 0.00 0.00 -0.576 OA ENDBRANCH 3 8 BRANCH 1 11 ATOM 11 C LIG 1 0.710 -0.072 1.515 0.00 0.00 +0.102 C ATOM 12 N LIG 1 -0.156 0.670 1.730 0.00 0.00 -0.191 NA ENDBRANCH 1 11 BRANCH 2 13 ATOM 13 N LIG 1 2.446 -0.978 3.570 0.00 0.00 -0.219 N ATOM 14 H LIG 1 1.831 -1.522 4.173 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 3.071 0.195 4.109 0.00 0.00 +0.221 C BRANCH 15 16 ATOM 16 C LIG 1 2.697 0.463 5.547 0.00 0.00 +0.339 C ATOM 17 O LIG 1 1.926 -0.263 6.167 0.00 0.00 -0.248 OA BRANCH 16 18 ATOM 18 O LIG 1 3.305 1.574 6.044 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 2.998 1.895 7.405 0.00 0.00 +0.256 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 2 13 TORSDOF 6 ENDMDL MODEL 4994 REMARK Name = DCSD005596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.085 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.136 A ATOM 3 CL LIG 1 1.751 -1.109 4.413 0.00 0.00 -0.075 Cl ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.301 A ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.011 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 3.958 -2.269 2.696 0.00 0.00 +0.082 N ATOM 9 O LIG 1 3.886 -3.492 2.959 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 4.946 -1.570 3.020 0.00 0.00 -0.576 OA ENDBRANCH 4 8 BRANCH 1 11 ATOM 11 C LIG 1 -0.365 0.118 2.600 0.00 0.00 +0.102 C ATOM 12 N LIG 1 -1.279 0.606 3.123 0.00 0.00 -0.191 NA ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 4995 REMARK Name = DCSD005597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 1.746 -1.105 4.441 0.00 0.00 -0.004 P ATOM 2 I LIG 1 2.664 -0.998 6.227 0.00 0.00 -0.048 I ATOM 3 C LIG 1 0.176 -1.320 4.278 0.00 0.00 +0.040 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.029 -2.244 0.572 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.986 -2.265 1.966 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 8 C LIG 1 1.656 0.129 1.992 0.00 0.00 +0.001 A ATOM 9 C LIG 1 1.698 0.150 0.598 0.00 0.00 +0.000 A ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 3.798 -0.820 4.242 0.00 0.00 +0.003 A ATOM 11 C LIG 1 4.651 -1.921 4.162 0.00 0.00 +0.001 A ATOM 12 C LIG 1 6.026 -1.730 4.029 0.00 0.00 +0.000 A ATOM 13 C LIG 1 6.549 -0.437 3.975 0.00 0.00 +0.000 A ATOM 14 C LIG 1 5.696 0.664 4.055 0.00 0.00 +0.000 A ATOM 15 C LIG 1 4.321 0.472 4.188 0.00 0.00 +0.001 A ENDBRANCH 1 10 BRANCH 1 16 ATOM 16 C LIG 1 0.416 -1.312 6.559 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -0.119 -0.173 7.161 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -0.858 -0.288 8.339 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -1.062 -1.542 8.914 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -0.527 -2.681 8.312 0.00 0.00 +0.000 A ATOM 21 C LIG 1 0.212 -2.566 7.135 0.00 0.00 +0.001 A ENDBRANCH 1 16 TORSDOF 3 ENDMDL MODEL 4996 REMARK Name = DCSD005598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.085 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.086 A ATOM 3 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.018 A ATOM 4 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.567 0.224 2.786 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.023 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 3.989 -2.198 -0.095 0.00 0.00 -0.142 N ATOM 9 H LIG 1 4.724 -2.621 0.478 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 4.183 -2.261 -1.471 0.00 0.00 +0.426 C ATOM 11 O LIG 1 3.444 -1.825 -2.345 0.00 0.00 -0.224 OA BRANCH 10 12 ATOM 12 O LIG 1 5.364 -2.904 -1.729 0.00 0.00 -0.429 OA ATOM 13 C LIG 1 5.710 -3.051 -3.112 0.00 0.00 +0.257 C ENDBRANCH 10 12 ENDBRANCH 2 8 BRANCH 1 14 ATOM 14 C LIG 1 3.927 -2.254 2.769 0.00 0.00 +0.102 C ATOM 15 N LIG 1 4.777 -2.743 3.391 0.00 0.00 -0.191 NA ENDBRANCH 1 14 TORSDOF 3 ENDMDL MODEL 4997 REMARK Name = DCSD005599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.585 -1.671 -1.143 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -1.406 -1.485 0.228 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -2.292 -2.069 1.133 0.00 0.00 +0.287 A ATOM 4 C LIG 1 -3.358 -2.839 0.667 0.00 0.00 +0.086 A ATOM 5 C LIG 1 -3.538 -3.025 -0.704 0.00 0.00 +0.064 A ATOM 6 CL LIG 1 -4.853 -3.974 -1.280 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 -2.651 -2.441 -1.609 0.00 0.00 +0.011 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.241 -0.647 0.699 0.00 0.00 +0.125 C ATOM 9 C LIG 1 1.124 -1.059 0.174 0.00 0.00 +0.249 C ATOM 10 O LIG 1 1.373 -0.224 -0.969 0.00 0.00 -0.377 OA ATOM 11 N LIG 1 0.622 0.966 -0.803 0.00 0.00 -0.080 NA ATOM 12 C LIG 1 -0.248 0.714 0.114 0.00 0.00 +0.180 C BRANCH 12 13 ATOM 13 C LIG 1 -1.224 1.734 0.556 0.00 0.00 +0.359 C ATOM 14 O LIG 1 -2.023 2.255 -0.194 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -1.044 1.944 1.880 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.923 2.913 2.460 0.00 0.00 +0.209 C ATOM 17 C LIG 1 -1.610 3.043 3.936 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 2 8 BRANCH 3 18 ATOM 18 N LIG 1 -2.128 -1.894 2.534 0.00 0.00 +0.081 N ATOM 19 O LIG 1 -2.688 -0.921 3.093 0.00 0.00 +0.042 OA ATOM 20 O LIG 1 -1.427 -2.717 3.170 0.00 0.00 -0.576 OA ENDBRANCH 3 18 TORSDOF 5 ENDMDL MODEL 4998 REMARK Name = DCSD005602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.115 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.004 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.013 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.004 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 2.431 0.145 4.715 0.00 0.00 +0.263 C ATOM 9 O LIG 1 2.023 1.273 4.443 0.00 0.00 -0.272 OA ATOM 10 N LIG 1 3.527 -0.143 5.508 0.00 0.00 -0.092 N ATOM 11 H LIG 1 3.797 -1.105 5.684 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 N LIG 1 4.247 0.899 6.056 0.00 0.00 +0.007 NA ATOM 13 H LIG 1 3.583 1.646 6.253 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 4.588 0.578 6.962 0.00 0.00 +0.000 HD ENDBRANCH 10 12 ENDBRANCH 1 8 TORSDOF 3 ENDMDL MODEL 4999 REMARK Name = DCSD005603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.666 -3.290 -1.013 0.00 0.00 -0.213 N ATOM 2 H LIG 1 2.674 -3.483 -1.105 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 4.550 -4.051 -1.763 0.00 0.00 +0.184 A ATOM 4 N LIG 1 5.870 -3.802 -1.647 0.00 0.00 -0.218 NA ATOM 5 C LIG 1 6.686 -4.569 -2.397 0.00 0.00 +0.136 A ATOM 6 BR LIG 1 8.552 -4.276 -2.283 0.00 0.00 -0.026 Br ATOM 7 C LIG 1 6.200 -5.551 -3.232 0.00 0.00 +0.126 A ATOM 8 N LIG 1 4.880 -5.800 -3.349 0.00 0.00 -0.221 NA ATOM 9 C LIG 1 4.064 -5.032 -2.599 0.00 0.00 +0.203 A BRANCH 9 10 ATOM 10 N LIG 1 2.670 -5.252 -2.684 0.00 0.00 -0.104 N ATOM 11 H LIG 1 2.331 -5.996 -3.256 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.060 -4.722 -2.098 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 1 3 BRANCH 1 13 ATOM 13 C LIG 1 4.075 -2.243 -0.112 0.00 0.00 +0.140 C BRANCH 13 15 ATOM 14 C LIG 1 2.259 -0.532 0.059 0.00 0.00 -0.002 A ATOM 15 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.001 A ATOM 16 C LIG 1 2.504 -2.156 1.831 0.00 0.00 -0.002 A ATOM 17 C LIG 1 1.426 -1.584 2.505 0.00 0.00 +0.011 A ATOM 18 C LIG 1 0.764 -0.485 1.956 0.00 0.00 +0.058 A ATOM 19 CL LIG 1 -0.566 0.222 2.788 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 1.181 0.040 0.733 0.00 0.00 +0.011 A ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 5000 REMARK Name = DCSD005604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.982 -2.192 -0.110 0.00 0.00 -0.174 N ATOM 2 H LIG 1 4.724 -2.620 0.453 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.161 -2.246 -1.505 0.00 0.00 +0.290 C ATOM 4 O LIG 1 3.365 -1.781 -2.318 0.00 0.00 -0.266 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.018 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.079 A ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.046 A ATOM 8 I LIG 1 4.397 -2.527 3.152 0.00 0.00 -0.041 I ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 11 CL LIG 1 -0.568 0.223 2.784 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 5.375 -2.950 -1.950 0.00 0.00 +0.177 A ATOM 14 N LIG 1 6.275 -3.517 -1.083 0.00 0.00 -0.199 NA ATOM 15 C LIG 1 7.183 -4.024 -1.886 0.00 0.00 +0.285 A ATOM 16 O LIG 1 6.956 -3.840 -3.216 0.00 0.00 -0.428 OA ATOM 17 C LIG 1 5.785 -3.144 -3.246 0.00 0.00 +0.205 A ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 5001 REMARK Name = DCSD005605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.221 0.090 -4.454 0.00 0.00 +0.175 A ATOM 2 N LIG 1 1.683 0.828 -3.463 0.00 0.00 -0.211 NA ATOM 3 C LIG 1 0.585 0.316 -2.873 0.00 0.00 +0.153 A ATOM 4 C LIG 1 0.044 -0.890 -3.261 0.00 0.00 +0.135 A ATOM 5 N LIG 1 0.582 -1.628 -4.252 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 1.681 -1.116 -4.841 0.00 0.00 +0.190 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.033 1.015 -1.839 0.00 0.00 -0.288 N ATOM 8 C LIG 1 0.043 2.477 -1.764 0.00 0.00 +0.114 C ATOM 9 C LIG 1 -1.176 3.048 -1.039 0.00 0.00 +0.118 C ATOM 10 N LIG 1 -1.378 2.448 0.280 0.00 0.00 -0.242 N ATOM 11 C LIG 1 -0.786 1.133 0.504 0.00 0.00 +0.118 C ATOM 12 C LIG 1 -2.115 3.070 1.291 0.00 0.00 +0.405 C ATOM 13 O LIG 1 -2.315 2.582 2.402 0.00 0.00 -0.226 OA ATOM 14 C LIG 1 -0.748 0.301 -0.776 0.00 0.00 +0.114 C BRANCH 12 15 ATOM 15 O LIG 1 -2.601 4.292 0.907 0.00 0.00 -0.442 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.376 4.996 1.884 0.00 0.00 +0.138 C ATOM 17 C LIG 1 -4.595 4.147 2.242 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -3.809 6.321 1.260 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -2.502 5.241 3.113 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 7 BRANCH 6 20 ATOM 20 N LIG 1 2.278 -1.849 -5.875 0.00 0.00 -0.121 N ATOM 21 H LIG 1 3.110 -1.429 -6.296 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 1.886 -3.073 -6.404 0.00 0.00 +0.427 C ATOM 23 O LIG 1 0.930 -3.757 -6.062 0.00 0.00 -0.224 OA BRANCH 22 24 ATOM 24 O LIG 1 2.753 -3.428 -7.402 0.00 0.00 -0.441 OA BRANCH 24 25 ATOM 25 C LIG 1 2.486 -4.676 -8.053 0.00 0.00 +0.138 C ATOM 26 C LIG 1 2.556 -5.792 -7.012 0.00 0.00 +0.044 C ATOM 27 C LIG 1 3.554 -4.874 -9.126 0.00 0.00 +0.044 C ATOM 28 C LIG 1 1.096 -4.607 -8.684 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 6 20 BRANCH 1 29 ATOM 29 N LIG 1 3.365 0.581 -5.097 0.00 0.00 -0.203 N ATOM 30 C LIG 1 3.372 0.850 -6.510 0.00 0.00 +0.410 C ATOM 31 O LIG 1 4.341 1.280 -7.132 0.00 0.00 -0.226 OA BRANCH 29 32 ATOM 32 C LIG 1 4.625 0.847 -4.343 0.00 0.00 +0.130 C BRANCH 32 34 ATOM 33 C LIG 1 5.036 -1.340 -3.186 0.00 0.00 +0.001 A ATOM 34 C LIG 1 5.433 -0.402 -4.139 0.00 0.00 -0.002 A ATOM 35 C LIG 1 6.579 -0.624 -4.902 0.00 0.00 +0.001 A ATOM 36 C LIG 1 7.329 -1.785 -4.713 0.00 0.00 +0.037 A ATOM 37 C LIG 1 6.933 -2.723 -3.759 0.00 0.00 +0.139 A ATOM 38 C LIG 1 5.787 -2.501 -2.996 0.00 0.00 +0.037 A BRANCH 37 39 ATOM 39 O LIG 1 7.665 -3.855 -3.573 0.00 0.00 -0.471 OA ATOM 40 C LIG 1 7.204 -4.771 -2.581 0.00 0.00 +0.253 C ENDBRANCH 37 39 ENDBRANCH 32 34 ENDBRANCH 29 32 BRANCH 30 41 ATOM 41 O LIG 1 2.169 0.613 -7.128 0.00 0.00 -0.442 OA BRANCH 41 42 ATOM 42 C LIG 1 2.106 0.894 -8.532 0.00 0.00 +0.138 C ATOM 43 C LIG 1 2.401 2.378 -8.745 0.00 0.00 +0.044 C ATOM 44 C LIG 1 0.694 0.554 -9.006 0.00 0.00 +0.044 C ATOM 45 C LIG 1 3.138 0.025 -9.249 0.00 0.00 +0.044 C ENDBRANCH 41 42 ENDBRANCH 30 41 ENDBRANCH 1 29 TORSDOF 12 ENDMDL MODEL 5002 REMARK Name = DCSD005606 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.185 1.331 -1.926 0.00 0.00 +0.050 C ATOM 2 C LIG 1 0.087 0.127 -1.094 0.00 0.00 +0.102 C ATOM 3 N LIG 1 -0.160 -1.049 -1.606 0.00 0.00 -0.229 NA ATOM 4 C LIG 1 -0.035 -2.140 -0.781 0.00 0.00 +0.174 C ATOM 5 CL LIG 1 -0.337 -3.681 -1.510 0.00 0.00 -0.058 Cl ATOM 6 C LIG 1 0.222 -2.041 0.528 0.00 0.00 +0.194 A ATOM 7 N LIG 1 0.482 -0.822 1.132 0.00 0.00 -0.207 N ATOM 8 N LIG 1 0.746 -0.958 2.432 0.00 0.00 -0.141 NA ATOM 9 C LIG 1 0.568 -2.331 2.536 0.00 0.00 +0.221 A ATOM 10 N LIG 1 0.280 -3.016 1.472 0.00 0.00 -0.201 NA ATOM 11 C LIG 1 0.671 0.375 0.312 0.00 0.00 +0.102 C ATOM 12 C LIG 1 0.096 1.623 0.917 0.00 0.00 +0.027 C ATOM 13 C LIG 1 -0.394 2.618 0.156 0.00 0.00 +0.100 C ATOM 14 C LIG 1 -0.405 2.486 -1.288 0.00 0.00 +0.146 C ATOM 15 F LIG 1 -0.709 3.584 -2.015 0.00 0.00 -0.204 F ENDROOT BRANCH 13 16 ATOM 16 C LIG 1 -0.927 3.893 0.734 0.00 0.00 +0.421 C ATOM 17 F LIG 1 0.016 4.533 1.454 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -1.976 3.654 1.548 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.342 4.728 -0.240 0.00 0.00 -0.166 F ENDBRANCH 13 16 TORSDOF 1 ENDMDL MODEL 5003 REMARK Name = DCSD005607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.503 0.364 -2.613 0.00 0.00 -0.303 N ATOM 2 C LIG 1 1.674 0.187 -3.111 0.00 0.00 +0.091 A ATOM 3 C LIG 1 2.964 0.684 -2.583 0.00 0.00 +0.083 C ATOM 4 C LIG 1 4.157 0.254 -3.437 0.00 0.00 +0.238 C ATOM 5 N LIG 1 3.977 -0.319 -4.622 0.00 0.00 -0.155 N ATOM 6 O LIG 1 5.014 -0.612 -5.315 0.00 0.00 -0.619 OA ATOM 7 C LIG 1 2.657 -0.674 -5.139 0.00 0.00 +0.322 C ATOM 8 C LIG 1 5.519 0.501 -2.885 0.00 0.00 +0.071 C ATOM 9 C LIG 1 5.632 0.460 -1.550 0.00 0.00 +0.018 C ATOM 10 C LIG 1 4.500 0.182 -0.695 0.00 0.00 +0.058 C ATOM 11 CL LIG 1 4.808 -0.229 0.952 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 3.243 0.268 -1.160 0.00 0.00 +0.019 C ATOM 13 C LIG 1 1.567 -0.479 -4.404 0.00 0.00 +0.170 A ATOM 14 N LIG 1 0.253 -0.771 -4.710 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -0.421 -0.304 -3.704 0.00 0.00 +0.179 A ENDROOT BRANCH 1 22 ATOM 16 C LIG 1 -1.931 -1.550 0.638 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -3.234 -1.153 0.296 0.00 0.00 +0.040 A ATOM 18 C LIG 1 -3.445 -0.074 -0.565 0.00 0.00 +0.172 A ATOM 19 C LIG 1 -2.334 0.584 -1.056 0.00 0.00 +0.170 A ATOM 20 O LIG 1 -2.381 1.652 -1.916 0.00 0.00 -0.470 OA ATOM 21 C LIG 1 -1.019 2.158 -1.920 0.00 0.00 +0.233 C ATOM 22 C LIG 1 -0.073 1.048 -1.450 0.00 0.00 +0.156 C ATOM 23 C LIG 1 -1.042 0.192 -0.731 0.00 0.00 +0.039 A ATOM 24 C LIG 1 -0.821 -0.878 0.119 0.00 0.00 +0.001 A BRANCH 18 25 ATOM 25 O LIG 1 -4.702 0.310 -0.899 0.00 0.00 -0.468 OA ATOM 26 C LIG 1 -5.785 -0.435 -0.339 0.00 0.00 +0.253 C ENDBRANCH 18 25 ENDBRANCH 1 22 TORSDOF 2 ENDMDL MODEL 5004 REMARK Name = DCSD005609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.033 1.015 -1.839 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.155 1.920 -2.103 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.067 2.026 -0.881 0.00 0.00 +0.118 C ATOM 4 N LIG 1 -1.341 2.404 0.332 0.00 0.00 -0.242 N ATOM 5 C LIG 1 0.093 2.133 0.353 0.00 0.00 +0.118 C ATOM 6 C LIG 1 -1.964 2.981 1.441 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -1.383 3.292 2.479 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 0.448 0.889 -0.459 0.00 0.00 +0.114 C ENDROOT BRANCH 1 16 ATOM 9 C LIG 1 1.173 -0.895 -2.583 0.00 0.00 +0.134 A ATOM 10 N LIG 1 1.791 -1.633 -3.527 0.00 0.00 -0.233 NA ATOM 11 C LIG 1 1.798 -1.115 -4.772 0.00 0.00 +0.139 A ATOM 12 I LIG 1 2.769 -2.290 -6.216 0.00 0.00 -0.019 I ATOM 13 C LIG 1 1.209 0.095 -5.062 0.00 0.00 +0.163 A ATOM 14 CL LIG 1 1.169 0.830 -6.615 0.00 0.00 -0.059 Cl ATOM 15 N LIG 1 0.592 0.833 -4.118 0.00 0.00 -0.216 NA ATOM 16 C LIG 1 0.585 0.316 -2.873 0.00 0.00 +0.152 A ENDBRANCH 1 16 BRANCH 6 17 ATOM 17 O LIG 1 -3.310 3.158 1.251 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 -4.029 3.738 2.344 0.00 0.00 +0.138 C ATOM 19 C LIG 1 -3.890 2.822 3.559 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -5.493 3.852 1.923 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.443 5.120 2.633 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 6 17 TORSDOF 3 ENDMDL MODEL 5005 REMARK Name = DCSD005610 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.089 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.073 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.004 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.419 C ATOM 8 F LIG 1 -0.009 1.140 3.510 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -1.077 -0.753 3.458 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -1.327 0.674 1.843 0.00 0.00 -0.166 F ENDBRANCH 5 7 BRANCH 3 11 ATOM 11 N LIG 1 3.925 -2.253 2.731 0.00 0.00 -0.128 N ATOM 12 H LIG 1 3.860 -2.304 3.727 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 4.669 -2.703 2.236 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 5006 REMARK Name = DCSD004788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.016 0.476 0.728 0.00 0.00 +0.214 C ATOM 2 C LIG 1 2.482 1.782 1.366 0.00 0.00 +0.151 C ATOM 3 O LIG 1 1.319 2.618 1.517 0.00 0.00 -0.328 OA ATOM 4 C LIG 1 0.167 1.934 1.004 0.00 0.00 +0.270 C ATOM 5 C LIG 1 3.489 2.539 0.511 0.00 0.00 +0.035 C ATOM 6 C LIG 1 0.694 0.843 0.087 0.00 0.00 +0.240 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.771 -0.488 1.750 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 2.633 -0.702 2.140 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 4 9 ATOM 9 O LIG 1 -0.578 1.343 2.062 0.00 0.00 -0.326 OA ATOM 10 C LIG 1 -1.093 2.327 2.949 0.00 0.00 +0.177 C ENDBRANCH 4 9 BRANCH 6 11 ATOM 11 O LIG 1 0.917 1.395 -1.204 0.00 0.00 -0.215 OA ATOM 12 H LIG 1 0.044 1.613 -1.570 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 3 ENDMDL MODEL 5007 REMARK Name = DCSD004790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.815 -0.632 -0.224 0.00 0.00 +0.181 C ATOM 2 C LIG 1 0.023 0.080 -1.303 0.00 0.00 +0.177 C ATOM 3 O LIG 1 -0.664 1.157 -0.644 0.00 0.00 -0.324 OA ATOM 4 C LIG 1 -0.673 0.918 0.788 0.00 0.00 +0.302 C ATOM 5 O LIG 1 -1.917 0.958 1.226 0.00 0.00 -0.187 OA ATOM 6 C LIG 1 -0.119 -0.506 0.963 0.00 0.00 +0.240 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 0.593 -0.624 2.187 0.00 0.00 -0.215 OA ATOM 8 H LIG 1 -0.059 -0.535 2.901 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 1 9 ATOM 9 O LIG 1 1.051 -1.983 -0.574 0.00 0.00 -0.346 OA BRANCH 9 10 ATOM 10 C LIG 1 2.023 -2.586 0.273 0.00 0.00 +0.169 C BRANCH 10 14 ATOM 11 C LIG 1 3.629 -6.050 -1.684 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.229 -4.804 -1.867 0.00 0.00 -0.000 A ATOM 13 C LIG 1 3.707 -3.678 -1.231 0.00 0.00 -0.002 A ATOM 14 C LIG 1 2.584 -3.798 -0.411 0.00 0.00 +0.007 A ATOM 15 C LIG 1 1.984 -5.044 -0.228 0.00 0.00 -0.002 A ATOM 16 C LIG 1 2.507 -6.170 -0.864 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 2 17 ATOM 17 C LIG 1 0.891 0.633 -2.419 0.00 0.00 +0.175 C BRANCH 17 18 ATOM 18 O LIG 1 1.600 -0.438 -3.022 0.00 0.00 -0.346 OA BRANCH 18 19 ATOM 19 C LIG 1 2.435 0.016 -4.080 0.00 0.00 +0.169 C BRANCH 19 20 ATOM 20 C LIG 1 3.154 -1.159 -4.674 0.00 0.00 +0.007 A ATOM 21 C LIG 1 2.582 -1.864 -5.733 0.00 0.00 -0.002 A ATOM 22 C LIG 1 3.250 -2.957 -6.286 0.00 0.00 -0.000 A ATOM 23 C LIG 1 4.491 -3.345 -5.779 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.063 -2.640 -4.720 0.00 0.00 -0.000 A ATOM 25 C LIG 1 4.394 -1.548 -4.167 0.00 0.00 -0.002 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 2 17 TORSDOF 8 ENDMDL MODEL 5008 REMARK Name = DCSD004791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.575 -1.077 -1.159 0.00 0.00 +0.218 C ATOM 2 C LIG 1 -0.201 -0.814 0.257 0.00 0.00 +0.204 C ATOM 3 O LIG 1 -1.128 0.155 0.814 0.00 0.00 -0.337 OA ATOM 4 C LIG 1 -0.940 0.480 2.233 0.00 0.00 +0.187 C ATOM 5 O LIG 1 0.429 0.736 2.670 0.00 0.00 -0.332 OA ATOM 6 C LIG 1 1.203 0.307 1.688 0.00 0.00 +0.170 C ATOM 7 C LIG 1 -1.546 -0.653 3.116 0.00 0.00 +0.061 C ATOM 8 C LIG 1 -1.736 1.796 2.482 0.00 0.00 +0.061 C ATOM 9 C LIG 1 1.250 -0.275 0.363 0.00 0.00 +0.194 C ATOM 10 O LIG 1 1.541 0.770 -0.571 0.00 0.00 -0.323 OA ATOM 11 C LIG 1 1.276 0.461 -1.886 0.00 0.00 +0.314 C ATOM 12 C LIG 1 0.166 -0.411 -2.202 0.00 0.00 +0.207 C ENDROOT BRANCH 12 13 ATOM 13 N LIG 1 -0.200 -0.519 -3.491 0.00 0.00 -0.194 NA ATOM 14 C LIG 1 0.354 -1.542 -4.164 0.00 0.00 +0.284 C ATOM 15 O LIG 1 1.149 -2.378 -3.731 0.00 0.00 -0.269 OA BRANCH 14 16 ATOM 16 C LIG 1 -0.121 -1.584 -5.622 0.00 0.00 +0.268 C ATOM 17 CL LIG 1 0.667 -2.934 -6.479 0.00 0.00 -0.074 Cl ATOM 18 CL LIG 1 -1.896 -1.742 -5.677 0.00 0.00 -0.074 Cl ATOM 19 CL LIG 1 0.332 -0.058 -6.442 0.00 0.00 -0.074 Cl ENDBRANCH 14 16 ENDBRANCH 12 13 BRANCH 1 20 ATOM 20 O LIG 1 -1.413 -2.133 -1.418 0.00 0.00 -0.448 OA BRANCH 20 22 ATOM 21 C LIG 1 -3.575 -2.908 -2.177 0.00 0.00 +0.121 C ATOM 22 C LIG 1 -2.626 -1.753 -1.894 0.00 0.00 +0.318 C ATOM 23 O LIG 1 -3.102 -0.658 -2.131 0.00 0.00 -0.250 OA ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 11 24 ATOM 24 O LIG 1 1.871 1.175 -2.897 0.00 0.00 -0.420 OA BRANCH 24 25 ATOM 25 C LIG 1 3.146 1.625 -2.615 0.00 0.00 +0.362 C ATOM 26 O LIG 1 3.747 1.432 -1.563 0.00 0.00 -0.246 OA BRANCH 25 27 ATOM 27 C LIG 1 3.702 2.410 -3.787 0.00 0.00 +0.288 C ATOM 28 CL LIG 1 3.782 1.341 -5.203 0.00 0.00 -0.072 Cl ATOM 29 CL LIG 1 2.637 3.798 -4.096 0.00 0.00 -0.072 Cl ATOM 30 CL LIG 1 5.337 2.994 -3.395 0.00 0.00 -0.072 Cl ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 11 24 TORSDOF 7 ENDMDL MODEL 5009 REMARK Name = DCSD004792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.204 0.523 5.900 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.878 0.819 6.572 0.00 0.00 -0.172 NA ATOM 3 C LIG 1 2.047 1.084 5.888 0.00 0.00 +0.302 C ATOM 4 O LIG 1 3.128 1.373 6.380 0.00 0.00 -0.263 OA ATOM 5 C LIG 1 1.959 1.004 4.425 0.00 0.00 +0.175 A ATOM 6 N LIG 1 2.859 1.193 3.510 0.00 0.00 -0.217 NA ATOM 7 C LIG 1 2.232 0.987 2.274 0.00 0.00 +0.182 A ATOM 8 N LIG 1 0.989 0.679 2.324 0.00 0.00 -0.269 N ATOM 9 C LIG 1 0.682 0.661 3.809 0.00 0.00 +0.172 A ATOM 10 N LIG 1 -0.360 0.429 4.520 0.00 0.00 -0.193 NA ENDROOT BRANCH 8 11 ATOM 11 C1* LIG 1 -0.023 0.384 1.300 0.00 0.00 +0.241 C ATOM 12 O4* LIG 1 -1.383 0.733 1.621 0.00 0.00 -0.331 OA ATOM 13 C4* LIG 1 -2.206 -0.433 1.467 0.00 0.00 +0.183 C ATOM 14 C3* LIG 1 -1.428 -1.366 0.557 0.00 0.00 +0.216 C ATOM 15 C2* LIG 1 -0.008 -1.115 1.016 0.00 0.00 +0.234 C BRANCH 14 16 ATOM 16 O3* LIG 1 -1.793 -2.719 0.746 0.00 0.00 -0.217 OA ATOM 17 H3* LIG 1 -1.715 -2.907 1.698 0.00 0.00 +0.000 HD ENDBRANCH 14 16 BRANCH 15 18 ATOM 18 O2* LIG 1 0.910 -1.449 -0.012 0.00 0.00 -0.215 OA ATOM 19 H2* LIG 1 0.698 -0.885 -0.775 0.00 0.00 +0.000 HD ENDBRANCH 15 18 BRANCH 13 20 ATOM 20 C5* LIG 1 -3.558 -0.031 0.907 0.00 0.00 +0.214 C BRANCH 20 21 ATOM 21 O5* LIG 1 -4.202 0.826 1.836 0.00 0.00 -0.218 OA ATOM 22 H5* LIG 1 -5.061 1.066 1.451 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 8 11 BRANCH 1 25 ATOM 23 C LIG 1 -1.415 0.303 7.993 0.00 0.00 +0.253 C ATOM 24 O LIG 1 -0.481 0.566 8.745 0.00 0.00 -0.273 OA ATOM 25 N LIG 1 -1.352 0.264 6.609 0.00 0.00 -0.143 N ATOM 26 H LIG 1 -2.176 0.038 6.073 0.00 0.00 +0.000 HD BRANCH 23 27 ATOM 27 C LIG 1 -2.813 -0.029 8.478 0.00 0.00 +0.114 C BRANCH 27 31 ATOM 28 C LIG 1 -4.617 3.129 10.763 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -4.787 3.084 9.379 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -4.201 2.059 8.637 0.00 0.00 -0.004 A ATOM 31 C LIG 1 -3.446 1.077 9.279 0.00 0.00 -0.013 A ATOM 32 C LIG 1 -3.276 1.122 10.663 0.00 0.00 -0.004 A ATOM 33 C LIG 1 -3.862 2.148 11.405 0.00 0.00 -0.000 A ENDBRANCH 27 31 ENDBRANCH 23 27 ENDBRANCH 1 25 TORSDOF 8 ENDMDL MODEL 5010 REMARK Name = DCSD004793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 14.016 2.957 2.846 0.00 0.00 +0.177 C ATOM 2 C LIG 1 14.191 1.454 3.061 0.00 0.00 +0.201 C ATOM 3 C LIG 1 14.973 0.816 1.914 0.00 0.00 +0.266 C ATOM 4 O LIG 1 16.214 1.489 1.708 0.00 0.00 -0.326 OA ATOM 5 C LIG 1 16.041 2.862 1.351 0.00 0.00 +0.177 C ATOM 6 C LIG 1 15.346 3.622 2.485 0.00 0.00 +0.175 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 13.525 3.550 4.050 0.00 0.00 -0.346 OA BRANCH 7 8 ATOM 8 C LIG 1 12.132 3.333 4.199 0.00 0.00 +0.169 C BRANCH 8 12 ATOM 9 C LIG 1 10.551 6.221 6.950 0.00 0.00 +0.000 A ATOM 10 C LIG 1 10.592 6.507 5.585 0.00 0.00 -0.000 A ATOM 11 C LIG 1 11.106 5.567 4.691 0.00 0.00 -0.002 A ATOM 12 C LIG 1 11.579 4.342 5.162 0.00 0.00 +0.007 A ATOM 13 C LIG 1 11.538 4.057 6.526 0.00 0.00 -0.002 A ATOM 14 C LIG 1 11.024 4.996 7.420 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 ATOM 15 O LIG 1 14.177 0.908 0.742 0.00 0.00 -0.326 OA BRANCH 15 16 ATOM 16 C LIG 1 14.428 -0.180 -0.143 0.00 0.00 +0.178 C ATOM 17 C LIG 1 14.177 0.241 -1.595 0.00 0.00 +0.148 C ATOM 18 O LIG 1 14.326 -0.879 -2.469 0.00 0.00 -0.329 OA ATOM 19 C LIG 1 13.379 -1.912 -2.201 0.00 0.00 +0.270 C ATOM 20 C LIG 1 13.552 -2.458 -0.784 0.00 0.00 +0.240 C ATOM 21 C LIG 1 15.160 1.310 -2.062 0.00 0.00 +0.035 C ATOM 22 C LIG 1 13.507 -1.336 0.252 0.00 0.00 +0.217 C BRANCH 22 23 ATOM 23 O LIG 1 12.171 -0.838 0.346 0.00 0.00 -0.217 OA ATOM 24 H LIG 1 11.616 -1.591 0.597 0.00 0.00 +0.000 HD ENDBRANCH 22 23 BRANCH 20 25 ATOM 25 O LIG 1 14.814 -3.116 -0.678 0.00 0.00 -0.215 OA ATOM 26 H LIG 1 14.866 -3.464 0.225 0.00 0.00 +0.000 HD ENDBRANCH 20 25 BRANCH 19 27 ATOM 27 O LIG 1 12.054 -1.392 -2.310 0.00 0.00 -0.324 OA BRANCH 27 28 ATOM 28 C LIG 1 11.651 -1.288 -3.667 0.00 0.00 +0.171 C BRANCH 28 29 ATOM 29 C LIG 1 10.263 -0.741 -3.713 0.00 0.00 +0.006 C ATOM 30 C LIG 1 9.930 0.399 -4.330 0.00 0.00 -0.002 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 19 27 ENDBRANCH 15 16 ENDBRANCH 3 15 BRANCH 5 31 ATOM 31 C LIG 1 17.426 3.424 1.046 0.00 0.00 +0.175 C BRANCH 31 32 ATOM 32 O LIG 1 18.001 2.663 -0.000 0.00 0.00 -0.346 OA BRANCH 32 33 ATOM 33 C LIG 1 19.301 3.132 -0.341 0.00 0.00 +0.169 C BRANCH 33 34 ATOM 34 C LIG 1 19.852 2.287 -1.451 0.00 0.00 +0.007 A ATOM 35 C LIG 1 19.623 2.645 -2.780 0.00 0.00 -0.002 A ATOM 36 C LIG 1 20.135 1.859 -3.812 0.00 0.00 -0.000 A ATOM 37 C LIG 1 20.875 0.714 -3.516 0.00 0.00 +0.000 A ATOM 38 C LIG 1 21.104 0.356 -2.187 0.00 0.00 -0.000 A ATOM 39 C LIG 1 20.592 1.142 -1.155 0.00 0.00 -0.002 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 5 31 BRANCH 6 40 ATOM 40 O LIG 1 15.077 4.965 2.092 0.00 0.00 -0.346 OA BRANCH 40 41 ATOM 41 C LIG 1 14.895 5.808 3.220 0.00 0.00 +0.169 C BRANCH 41 42 ATOM 42 C LIG 1 15.104 7.234 2.804 0.00 0.00 +0.007 A ATOM 43 C LIG 1 14.026 7.993 2.350 0.00 0.00 -0.002 A ATOM 44 C LIG 1 14.220 9.319 1.963 0.00 0.00 -0.000 A ATOM 45 C LIG 1 15.492 9.886 2.030 0.00 0.00 +0.000 A ATOM 46 C LIG 1 16.571 9.127 2.484 0.00 0.00 -0.000 A ATOM 47 C LIG 1 16.377 7.801 2.871 0.00 0.00 -0.002 A ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 6 40 BRANCH 2 48 ATOM 48 O LIG 1 12.896 0.860 3.144 0.00 0.00 -0.344 OA BRANCH 48 49 ATOM 49 C LIG 1 12.950 -0.407 3.782 0.00 0.00 +0.169 C BRANCH 49 50 ATOM 50 C LIG 1 11.721 -1.189 3.421 0.00 0.00 +0.007 A ATOM 51 C LIG 1 10.526 -0.524 3.149 0.00 0.00 -0.002 A ATOM 52 C LIG 1 9.384 -1.251 2.814 0.00 0.00 -0.000 A ATOM 53 C LIG 1 9.437 -2.643 2.751 0.00 0.00 +0.000 A ATOM 54 C LIG 1 10.632 -3.309 3.023 0.00 0.00 -0.000 A ATOM 55 C LIG 1 11.774 -2.582 3.359 0.00 0.00 -0.002 A ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 2 48 TORSDOF 20 ENDMDL MODEL 5011 REMARK Name = DCSD004794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.173 4.586 -2.386 0.00 0.00 +0.192 C ATOM 2 C LIG 1 -0.293 4.687 -1.953 0.00 0.00 +0.192 C ATOM 3 O LIG 1 -0.633 3.594 -1.098 0.00 0.00 -0.324 OA ATOM 4 C LIG 1 0.123 3.590 0.112 0.00 0.00 +0.281 C ATOM 5 C LIG 1 1.617 3.448 -0.179 0.00 0.00 +0.267 C ATOM 6 C LIG 1 2.094 4.512 -1.167 0.00 0.00 +0.243 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -0.270 2.483 0.923 0.00 0.00 -0.324 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.656 2.547 1.250 0.00 0.00 +0.192 C ATOM 9 C LIG 1 -1.805 2.614 2.771 0.00 0.00 +0.192 C ATOM 10 O LIG 1 -3.188 2.591 3.129 0.00 0.00 -0.322 OA ATOM 11 C LIG 1 -3.854 1.370 2.761 0.00 0.00 +0.313 C ATOM 12 O LIG 1 -5.121 1.496 3.121 0.00 0.00 -0.186 OA ATOM 13 C LIG 1 -3.807 1.216 1.221 0.00 0.00 +0.270 C ATOM 14 C LIG 1 -2.370 1.317 0.694 0.00 0.00 +0.243 C BRANCH 13 15 ATOM 15 O LIG 1 -4.325 -0.067 0.855 0.00 0.00 -0.443 OA BRANCH 15 16 ATOM 16 C LIG 1 -5.397 -0.048 0.013 0.00 0.00 +0.318 C ATOM 17 O LIG 1 -5.943 0.946 -0.446 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 -5.828 -1.453 -0.282 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 13 15 BRANCH 14 19 ATOM 19 O LIG 1 -2.429 1.405 -0.731 0.00 0.00 -0.446 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.423 0.212 -1.394 0.00 0.00 +0.318 C ATOM 21 O LIG 1 -2.373 -0.900 -0.886 0.00 0.00 -0.250 OA ATOM 22 C LIG 1 -2.488 0.458 -2.871 0.00 0.00 +0.121 C ENDBRANCH 19 20 ENDBRANCH 14 19 BRANCH 9 23 ATOM 23 C LIG 1 -1.206 3.896 3.341 0.00 0.00 +0.240 C BRANCH 23 24 ATOM 24 O LIG 1 -1.389 3.894 4.745 0.00 0.00 -0.446 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.904 4.985 5.416 0.00 0.00 +0.318 C ATOM 26 O LIG 1 -0.336 5.943 4.910 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 -1.168 4.846 6.885 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 9 23 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 5 28 ATOM 28 O LIG 1 2.355 3.598 1.033 0.00 0.00 -0.443 OA BRANCH 28 29 ATOM 29 C LIG 1 2.583 2.447 1.731 0.00 0.00 +0.318 C ATOM 30 O LIG 1 2.217 1.323 1.413 0.00 0.00 -0.250 OA ATOM 31 C LIG 1 3.364 2.756 2.973 0.00 0.00 +0.121 C ENDBRANCH 28 29 ENDBRANCH 5 28 BRANCH 1 32 ATOM 32 O LIG 1 1.544 5.724 -3.149 0.00 0.00 -0.324 OA BRANCH 32 35 ATOM 33 C LIG 1 2.621 7.768 -4.976 0.00 0.00 +0.256 C ATOM 34 C LIG 1 3.422 6.665 -4.285 0.00 0.00 +0.268 C ATOM 35 C LIG 1 2.577 5.408 -4.082 0.00 0.00 +0.281 C ATOM 36 O LIG 1 1.999 4.979 -5.314 0.00 0.00 -0.323 OA ATOM 37 C LIG 1 1.123 5.956 -5.879 0.00 0.00 +0.205 C ATOM 38 C LIG 1 1.899 7.234 -6.213 0.00 0.00 +0.243 C BRANCH 34 39 ATOM 39 O LIG 1 3.861 7.154 -3.019 0.00 0.00 -0.443 OA BRANCH 39 40 ATOM 40 C LIG 1 5.059 7.810 -3.022 0.00 0.00 +0.318 C ATOM 41 O LIG 1 5.772 8.009 -3.996 0.00 0.00 -0.250 OA ATOM 42 C LIG 1 5.389 8.265 -1.633 0.00 0.00 +0.121 C ENDBRANCH 39 40 ENDBRANCH 34 39 BRANCH 37 43 ATOM 43 C LIG 1 0.488 5.327 -7.116 0.00 0.00 +0.242 C BRANCH 43 44 ATOM 44 O LIG 1 1.514 5.015 -8.040 0.00 0.00 -0.446 OA BRANCH 44 45 ATOM 45 C LIG 1 1.109 4.439 -9.216 0.00 0.00 +0.318 C ATOM 46 O LIG 1 -0.045 4.178 -9.525 0.00 0.00 -0.250 OA ATOM 47 C LIG 1 2.295 4.166 -10.091 0.00 0.00 +0.121 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 37 43 BRANCH 33 48 ATOM 48 O LIG 1 3.510 8.809 -5.384 0.00 0.00 -0.444 OA BRANCH 48 49 ATOM 49 C LIG 1 2.974 10.064 -5.410 0.00 0.00 +0.318 C ATOM 50 O LIG 1 1.825 10.367 -5.120 0.00 0.00 -0.250 OA ATOM 51 C LIG 1 4.016 11.047 -5.853 0.00 0.00 +0.121 C ENDBRANCH 48 49 ENDBRANCH 33 48 BRANCH 38 52 ATOM 52 O LIG 1 1.011 8.247 -6.679 0.00 0.00 -0.446 OA BRANCH 52 53 ATOM 53 C LIG 1 1.266 8.728 -7.931 0.00 0.00 +0.318 C ATOM 54 O LIG 1 2.172 8.371 -8.672 0.00 0.00 -0.250 OA ATOM 55 C LIG 1 0.259 9.780 -8.285 0.00 0.00 +0.121 C ENDBRANCH 52 53 ENDBRANCH 38 52 ENDBRANCH 32 35 ENDBRANCH 1 32 BRANCH 2 56 ATOM 56 C LIG 1 -1.248 4.641 -3.142 0.00 0.00 +0.240 C BRANCH 56 57 ATOM 57 O LIG 1 -2.576 4.728 -2.657 0.00 0.00 -0.446 OA BRANCH 57 58 ATOM 58 C LIG 1 -3.565 4.701 -3.604 0.00 0.00 +0.318 C ATOM 59 O LIG 1 -3.397 4.609 -4.813 0.00 0.00 -0.250 OA ATOM 60 C LIG 1 -4.909 4.800 -2.949 0.00 0.00 +0.121 C ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 2 56 BRANCH 6 61 ATOM 61 O LIG 1 3.410 4.183 -1.612 0.00 0.00 -0.446 OA BRANCH 61 62 ATOM 62 C LIG 1 4.430 4.694 -0.863 0.00 0.00 +0.318 C ATOM 63 O LIG 1 4.316 5.393 0.135 0.00 0.00 -0.250 OA ATOM 64 C LIG 1 5.744 4.269 -1.444 0.00 0.00 +0.121 C ENDBRANCH 61 62 ENDBRANCH 6 61 TORSDOF 27 ENDMDL MODEL 5012 REMARK Name = DCSD004795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 3.192 1.984 1.943 0.00 0.00 -0.306 OA ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 5.647 3.628 2.096 0.00 0.00 +0.205 C ATOM 3 C LIG 1 5.843 3.784 0.583 0.00 0.00 +0.143 C ATOM 4 CL LIG 1 5.839 5.524 0.121 0.00 0.00 -0.110 Cl ATOM 5 C LIG 1 4.735 3.012 -0.151 0.00 0.00 +0.168 C ATOM 6 O LIG 1 4.751 1.634 0.240 0.00 0.00 -0.327 OA ATOM 7 C LIG 1 4.475 1.446 1.627 0.00 0.00 +0.271 C ATOM 8 C LIG 1 5.509 2.161 2.501 0.00 0.00 +0.239 C BRANCH 2 9 ATOM 9 O LIG 1 6.719 4.229 2.817 0.00 0.00 -0.219 OA ATOM 10 H LIG 1 6.497 4.151 3.758 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 8 11 ATOM 11 O LIG 1 6.779 1.528 2.339 0.00 0.00 -0.215 OA ATOM 12 H LIG 1 6.660 0.603 2.603 0.00 0.00 +0.000 HD ENDBRANCH 8 11 BRANCH 5 13 ATOM 13 C LIG 1 4.840 3.076 -1.671 0.00 0.00 +0.213 C BRANCH 13 14 ATOM 14 O LIG 1 3.779 2.324 -2.229 0.00 0.00 -0.218 OA ATOM 15 H LIG 1 3.867 2.380 -3.196 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 5 13 ENDBRANCH 1 7 BRANCH 1 16 ATOM 16 C LIG 1 2.170 1.014 1.773 0.00 0.00 +0.221 C ATOM 17 O LIG 1 2.486 0.153 0.667 0.00 0.00 -0.331 OA ATOM 18 C LIG 1 2.152 -1.207 1.009 0.00 0.00 +0.167 C ATOM 19 C LIG 1 1.633 -1.198 2.445 0.00 0.00 +0.215 C ATOM 20 C LIG 1 2.162 0.109 3.006 0.00 0.00 +0.235 C BRANCH 18 21 ATOM 21 C LIG 1 1.122 -1.699 0.002 0.00 0.00 +0.127 C ATOM 22 CL LIG 1 1.800 -1.667 -1.637 0.00 0.00 -0.111 Cl ENDBRANCH 18 21 BRANCH 19 23 ATOM 23 O LIG 1 2.218 -2.279 3.167 0.00 0.00 -0.218 OA ATOM 24 H LIG 1 3.177 -2.207 3.044 0.00 0.00 +0.000 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 O LIG 1 1.256 0.569 4.001 0.00 0.00 -0.215 OA ATOM 26 H LIG 1 1.616 1.404 4.343 0.00 0.00 +0.000 HD ENDBRANCH 20 25 BRANCH 16 27 ATOM 27 C LIG 1 0.854 1.727 1.488 0.00 0.00 +0.076 C BRANCH 27 28 ATOM 28 C LIG 1 0.928 2.682 0.303 0.00 0.00 +0.100 C ATOM 29 CL LIG 1 -0.619 3.512 0.017 0.00 0.00 -0.114 Cl ENDBRANCH 27 28 ENDBRANCH 16 27 ENDBRANCH 1 16 TORSDOF 11 ENDMDL MODEL 5013 REMARK Name = DCSD004798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.000 C ATOM 3 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 +0.000 OA ATOM 4 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.000 C ATOM 5 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.000 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -1.337 0.414 2.478 0.00 0.00 +0.000 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.629 0.112 2.796 0.00 0.00 +0.000 C ATOM 9 O LIG 1 -3.278 -0.835 2.373 0.00 0.00 +0.000 OA ATOM 10 C LIG 1 -3.159 1.127 3.764 0.00 0.00 +0.000 C ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 11 ATOM 11 S LIG 1 1.275 0.153 -2.840 0.00 0.00 +0.000 S BRANCH 11 12 ATOM 12 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.000 C ATOM 13 C LIG 1 0.509 1.402 -5.141 0.00 0.00 +0.000 C ATOM 14 C LIG 1 1.656 2.798 -3.387 0.00 0.00 +0.000 C ENDBRANCH 11 12 ENDBRANCH 4 11 BRANCH 5 15 ATOM 15 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 +0.000 OA BRANCH 15 16 ATOM 16 C LIG 1 3.030 -1.927 0.210 0.00 0.00 +0.000 C ATOM 17 O LIG 1 2.368 -2.941 0.383 0.00 0.00 +0.000 OA ATOM 18 C LIG 1 4.526 -1.879 0.290 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 5 15 BRANCH 2 19 ATOM 19 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 O LIG 1 -3.322 0.368 -0.460 0.00 0.00 +0.000 OA BRANCH 20 21 ATOM 21 SI LIG 1 -4.977 0.445 -0.734 0.00 0.00 +0.000 Si ATOM 22 C LIG 1 -5.907 0.885 0.841 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -5.353 1.768 -2.021 0.00 0.00 +0.000 C BRANCH 21 24 ATOM 24 C LIG 1 -5.635 -1.196 -1.379 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -7.159 -1.105 -1.608 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -5.352 -2.321 -0.358 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -4.951 -1.555 -2.716 0.00 0.00 +0.000 C ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 2 19 BRANCH 6 28 ATOM 28 O LIG 1 0.771 -1.456 2.050 0.00 0.00 +0.000 OA BRANCH 28 29 ATOM 29 SI LIG 1 0.796 -1.264 3.715 0.00 0.00 +0.000 Si ATOM 30 C LIG 1 1.701 0.310 4.207 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -0.968 -1.149 4.366 0.00 0.00 +0.000 C BRANCH 29 32 ATOM 32 C LIG 1 1.632 -2.724 4.557 0.00 0.00 +0.000 C ATOM 33 C LIG 1 1.649 -2.516 6.088 0.00 0.00 +0.000 C ATOM 34 C LIG 1 3.087 -2.865 4.058 0.00 0.00 +0.000 C ATOM 35 C LIG 1 0.869 -4.029 4.241 0.00 0.00 +0.000 C ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 13 ENDMDL MODEL 5014 REMARK Name = DCSD004799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.104 -0.484 0.794 0.00 0.00 +0.316 C ATOM 2 O LIG 1 -1.259 0.053 -0.520 0.00 0.00 -0.322 OA ATOM 3 C LIG 1 -0.320 1.078 -0.875 0.00 0.00 +0.173 C ATOM 4 C LIG 1 1.124 0.569 -0.755 0.00 0.00 +0.155 C ATOM 5 C LIG 1 1.362 0.070 0.674 0.00 0.00 +0.180 C ATOM 6 O LIG 1 -1.959 -1.466 0.982 0.00 0.00 -0.183 OA ATOM 7 C LIG 1 0.318 -0.975 1.075 0.00 0.00 +0.106 C ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 2.083 1.593 -1.112 0.00 0.00 -0.202 N ATOM 9 H LIG 1 2.096 2.452 -0.574 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 2.981 1.453 -2.152 0.00 0.00 +0.242 C ATOM 11 O LIG 1 3.094 0.484 -2.893 0.00 0.00 -0.273 OA ATOM 12 C LIG 1 3.875 2.633 -2.342 0.00 0.00 +0.096 C ENDBRANCH 4 8 BRANCH 1 13 ATOM 13 C LIG 1 -1.566 0.552 1.810 0.00 0.00 +0.418 C ATOM 14 O LIG 1 -0.718 0.832 2.703 0.00 0.00 -0.240 OA ATOM 15 O LIG 1 -2.733 0.998 1.633 0.00 0.00 -0.240 OA ENDBRANCH 1 13 BRANCH 5 16 ATOM 16 O LIG 1 2.666 -0.482 0.815 0.00 0.00 -0.221 OA ATOM 17 H LIG 1 2.764 -0.728 1.749 0.00 0.00 +0.000 HD ENDBRANCH 5 16 BRANCH 3 18 ATOM 18 C LIG 1 -0.666 1.559 -2.281 0.00 0.00 +0.213 C BRANCH 18 19 ATOM 19 O LIG 1 -0.397 0.491 -3.186 0.00 0.00 -0.218 OA ATOM 20 H LIG 1 -0.623 0.817 -4.071 0.00 0.00 +0.000 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 -2.123 2.020 -2.410 0.00 0.00 +0.217 C BRANCH 21 22 ATOM 22 O LIG 1 -2.972 0.891 -2.175 0.00 0.00 -0.217 OA ATOM 23 H LIG 1 -2.703 0.214 -2.812 0.00 0.00 +0.000 HD ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 -2.529 3.105 -1.415 0.00 0.00 +0.217 C BRANCH 24 25 ATOM 25 O LIG 1 -3.672 3.788 -1.922 0.00 0.00 -0.217 OA ATOM 26 H LIG 1 -3.902 4.466 -1.268 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 18 21 ENDBRANCH 3 18 TORSDOF 9 ENDMDL MODEL 5015 REMARK Name = DCSD004800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.313 -5.093 -10.255 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -2.688 -4.353 -8.971 0.00 0.00 +0.201 C ATOM 3 C LIG 1 -3.110 -2.913 -9.264 0.00 0.00 +0.266 C ATOM 4 O LIG 1 -4.147 -2.875 -10.242 0.00 0.00 -0.326 OA ATOM 5 C LIG 1 -3.740 -3.428 -11.495 0.00 0.00 +0.177 C ATOM 6 C LIG 1 -3.384 -4.909 -11.331 0.00 0.00 +0.177 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.188 -6.487 -9.973 0.00 0.00 -0.346 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.946 -6.778 -9.352 0.00 0.00 +0.169 C BRANCH 8 12 ATOM 9 C LIG 1 -0.085 -10.954 -9.828 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.348 -10.038 -10.787 0.00 0.00 -0.000 A ATOM 11 C LIG 1 0.069 -8.680 -10.632 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -0.645 -8.238 -9.518 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.078 -9.154 -8.559 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -0.798 -10.511 -8.714 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 ATOM 15 O LIG 1 -3.575 -2.341 -8.048 0.00 0.00 -0.329 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.556 -0.921 -8.099 0.00 0.00 +0.145 C BRANCH 16 17 ATOM 17 C LIG 1 -4.045 -0.375 -6.765 0.00 0.00 +0.032 C BRANCH 17 18 ATOM 18 C LIG 1 -4.066 1.153 -6.755 0.00 0.00 +0.003 C BRANCH 18 19 ATOM 19 C LIG 1 -4.519 1.692 -5.396 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 -4.580 3.220 -5.336 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 -5.104 3.758 -4.003 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C LIG 1 -5.212 5.283 -4.025 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -5.768 5.821 -2.716 0.00 0.00 +0.000 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 3 15 BRANCH 2 24 ATOM 24 O LIG 1 -1.553 -4.350 -8.107 0.00 0.00 -0.344 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.930 -4.105 -6.761 0.00 0.00 +0.169 C BRANCH 25 26 ATOM 26 C LIG 1 -0.837 -4.585 -5.851 0.00 0.00 +0.007 A ATOM 27 C LIG 1 0.191 -3.719 -5.480 0.00 0.00 -0.002 A ATOM 28 C LIG 1 1.207 -4.164 -4.635 0.00 0.00 -0.000 A ATOM 29 C LIG 1 1.195 -5.476 -4.160 0.00 0.00 +0.000 A ATOM 30 C LIG 1 0.166 -6.342 -4.530 0.00 0.00 -0.000 A ATOM 31 C LIG 1 -0.850 -5.896 -5.376 0.00 0.00 -0.002 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 2 24 BRANCH 6 32 ATOM 32 O LIG 1 -2.877 -5.437 -12.554 0.00 0.00 -0.326 OA BRANCH 32 33 ATOM 33 C LIG 1 -3.662 -6.527 -13.013 0.00 0.00 +0.266 C ATOM 34 O LIG 1 -3.665 -7.565 -12.034 0.00 0.00 -0.326 OA ATOM 35 C LIG 1 -4.449 -8.691 -12.431 0.00 0.00 +0.177 C ATOM 36 C LIG 1 -3.865 -9.324 -13.699 0.00 0.00 +0.175 C ATOM 37 C LIG 1 -3.752 -8.288 -14.818 0.00 0.00 +0.177 C ATOM 38 C LIG 1 -3.057 -7.019 -14.327 0.00 0.00 +0.201 C BRANCH 38 39 ATOM 39 O LIG 1 -3.204 -6.011 -15.326 0.00 0.00 -0.344 OA BRANCH 39 40 ATOM 40 C LIG 1 -2.235 -4.986 -15.173 0.00 0.00 +0.169 C BRANCH 40 41 ATOM 41 C LIG 1 -2.101 -4.241 -16.469 0.00 0.00 +0.007 A ATOM 42 C LIG 1 -2.904 -3.129 -16.719 0.00 0.00 -0.002 A ATOM 43 C LIG 1 -2.780 -2.436 -17.923 0.00 0.00 -0.000 A ATOM 44 C LIG 1 -1.853 -2.855 -18.877 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -1.050 -3.968 -18.627 0.00 0.00 -0.000 A ATOM 46 C LIG 1 -1.173 -4.661 -17.422 0.00 0.00 -0.002 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 BRANCH 37 47 ATOM 47 O LIG 1 -2.992 -8.856 -15.886 0.00 0.00 -0.346 OA BRANCH 47 48 ATOM 48 C LIG 1 -3.222 -8.168 -17.105 0.00 0.00 +0.169 C BRANCH 48 49 ATOM 49 C LIG 1 -2.824 -9.051 -18.250 0.00 0.00 +0.007 A ATOM 50 C LIG 1 -3.759 -9.912 -18.824 0.00 0.00 -0.002 A ATOM 51 C LIG 1 -3.389 -10.734 -19.889 0.00 0.00 -0.000 A ATOM 52 C LIG 1 -2.084 -10.696 -20.378 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -1.148 -9.835 -19.804 0.00 0.00 -0.000 A ATOM 54 C LIG 1 -1.518 -9.013 -18.740 0.00 0.00 -0.002 A ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 37 47 BRANCH 36 55 ATOM 55 O LIG 1 -2.563 -9.843 -13.441 0.00 0.00 -0.346 OA BRANCH 55 56 ATOM 56 C LIG 1 -2.200 -10.829 -14.396 0.00 0.00 +0.169 C BRANCH 56 57 ATOM 57 C LIG 1 -1.093 -11.671 -13.834 0.00 0.00 +0.007 A ATOM 58 C LIG 1 -1.395 -12.819 -13.101 0.00 0.00 -0.002 A ATOM 59 C LIG 1 -0.366 -13.603 -12.578 0.00 0.00 -0.000 A ATOM 60 C LIG 1 0.964 -13.238 -12.788 0.00 0.00 +0.000 A ATOM 61 C LIG 1 1.265 -12.091 -13.521 0.00 0.00 -0.000 A ATOM 62 C LIG 1 0.237 -11.307 -14.044 0.00 0.00 -0.002 A ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 36 55 BRANCH 35 63 ATOM 63 C LIG 1 -4.465 -9.665 -11.257 0.00 0.00 +0.175 C BRANCH 63 64 ATOM 64 O LIG 1 -5.007 -9.001 -10.129 0.00 0.00 -0.346 OA BRANCH 64 65 ATOM 65 C LIG 1 -5.053 -9.852 -8.989 0.00 0.00 +0.169 C BRANCH 65 66 ATOM 66 C LIG 1 -5.635 -9.091 -7.834 0.00 0.00 +0.007 A ATOM 67 C LIG 1 -7.012 -9.102 -7.614 0.00 0.00 -0.002 A ATOM 68 C LIG 1 -7.553 -8.395 -6.541 0.00 0.00 -0.000 A ATOM 69 C LIG 1 -6.717 -7.677 -5.686 0.00 0.00 +0.000 A ATOM 70 C LIG 1 -5.340 -7.665 -5.906 0.00 0.00 -0.000 A ATOM 71 C LIG 1 -4.798 -8.373 -6.979 0.00 0.00 -0.002 A ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 35 63 ENDBRANCH 32 33 ENDBRANCH 6 32 BRANCH 5 72 ATOM 72 C LIG 1 -4.890 -3.217 -12.475 0.00 0.00 +0.175 C BRANCH 72 73 ATOM 73 O LIG 1 -6.025 -3.913 -11.993 0.00 0.00 -0.346 OA BRANCH 73 74 ATOM 74 C LIG 1 -7.144 -3.761 -12.860 0.00 0.00 +0.169 C BRANCH 74 75 ATOM 75 C LIG 1 -8.308 -4.520 -12.294 0.00 0.00 +0.007 A ATOM 76 C LIG 1 -9.191 -3.889 -11.418 0.00 0.00 -0.002 A ATOM 77 C LIG 1 -10.274 -4.593 -10.892 0.00 0.00 -0.000 A ATOM 78 C LIG 1 -10.474 -5.928 -11.242 0.00 0.00 +0.000 A ATOM 79 C LIG 1 -9.591 -6.559 -12.118 0.00 0.00 -0.000 A ATOM 80 C LIG 1 -8.508 -5.855 -12.644 0.00 0.00 -0.002 A ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 5 72 TORSDOF 33 ENDMDL MODEL 5016 REMARK Name = DCSD004801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.282 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.335 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.312 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.206 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.243 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.441 OA BRANCH 7 8 ATOM 8 C LIG 1 3.247 0.384 0.751 0.00 0.00 +0.341 C ATOM 9 O LIG 1 3.757 -0.712 0.579 0.00 0.00 -0.245 OA BRANCH 8 13 ATOM 10 C LIG 1 5.259 3.631 2.670 0.00 0.00 +0.000 A ATOM 11 C LIG 1 4.299 3.886 1.691 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.643 2.827 1.064 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.946 1.512 1.418 0.00 0.00 +0.076 A ATOM 14 C LIG 1 4.906 1.257 2.397 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.562 2.316 3.024 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 16 ATOM 16 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.439 OA BRANCH 16 17 ATOM 17 C LIG 1 0.678 -3.302 0.119 0.00 0.00 +0.341 C ATOM 18 O LIG 1 1.803 -3.389 0.586 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 C LIG 1 -0.011 -4.426 -0.563 0.00 0.00 +0.076 A ATOM 20 C LIG 1 -0.936 -4.167 -1.574 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -1.583 -5.223 -2.215 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.305 -6.539 -1.845 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -0.380 -6.798 -0.834 0.00 0.00 +0.000 A ATOM 24 C LIG 1 0.267 -5.742 -0.193 0.00 0.00 +0.006 A ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 3 25 ATOM 25 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.418 OA BRANCH 25 26 ATOM 26 C LIG 1 -0.873 1.439 3.079 0.00 0.00 +0.362 C ATOM 27 O LIG 1 -2.029 1.108 3.319 0.00 0.00 -0.246 OA BRANCH 26 28 ATOM 28 C LIG 1 -0.125 2.546 3.792 0.00 0.00 +0.288 C ATOM 29 CL LIG 1 0.343 3.775 2.599 0.00 0.00 -0.072 Cl ATOM 30 CL LIG 1 1.306 1.847 4.581 0.00 0.00 -0.072 Cl ATOM 31 CL LIG 1 -1.178 3.284 5.022 0.00 0.00 -0.072 Cl ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 3 25 BRANCH 5 32 ATOM 32 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 32 33 ATOM 33 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.446 OA BRANCH 33 34 ATOM 34 C LIG 1 -2.583 3.806 -0.465 0.00 0.00 +0.318 C ATOM 35 O LIG 1 -1.601 4.434 -0.840 0.00 0.00 -0.250 OA ATOM 36 C LIG 1 -3.696 4.395 0.346 0.00 0.00 +0.121 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 5 32 BRANCH 6 37 ATOM 37 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.443 OA BRANCH 37 38 ATOM 38 C LIG 1 1.601 0.773 -3.189 0.00 0.00 +0.341 C ATOM 39 O LIG 1 1.497 -0.389 -3.551 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 C LIG 1 2.376 1.794 -3.940 0.00 0.00 +0.076 A ATOM 41 C LIG 1 2.449 3.103 -3.464 0.00 0.00 +0.006 A ATOM 42 C LIG 1 3.177 4.061 -4.168 0.00 0.00 +0.000 A ATOM 43 C LIG 1 3.832 3.711 -5.349 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.759 2.401 -5.825 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.031 1.443 -5.120 0.00 0.00 +0.006 A ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 15 ENDMDL MODEL 5017 REMARK Name = DCSD004802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.829 -2.099 -1.360 0.00 0.00 +0.270 C ATOM 2 O LIG 1 1.604 -1.158 -0.620 0.00 0.00 -0.326 OA ATOM 3 C LIG 1 0.855 -0.544 0.423 0.00 0.00 +0.180 C ATOM 4 C LIG 1 0.411 -1.577 1.448 0.00 0.00 +0.214 C ATOM 5 C LIG 1 -0.386 -2.693 0.776 0.00 0.00 +0.220 C ATOM 6 C LIG 1 0.351 -3.231 -0.451 0.00 0.00 +0.241 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -0.388 -0.923 2.428 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 0.171 -0.240 2.832 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 -0.564 -3.773 1.694 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 0.324 -4.077 1.933 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 -0.530 -4.072 -1.196 0.00 0.00 -0.215 OA ATOM 12 H LIG 1 -1.282 -3.519 -1.455 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 1.625 -2.673 -2.396 0.00 0.00 -0.324 OA BRANCH 13 14 ATOM 14 C LIG 1 1.727 -1.801 -3.511 0.00 0.00 +0.171 C BRANCH 14 16 ATOM 15 C LIG 1 2.142 -2.737 -5.792 0.00 0.00 -0.002 C ATOM 16 C LIG 1 2.569 -2.456 -4.556 0.00 0.00 +0.006 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 5018 REMARK Name = DCSD004803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.952 -5.880 -3.035 0.00 0.00 +0.256 C ATOM 2 C LIG 1 -0.915 -4.829 -3.429 0.00 0.00 +0.268 C ATOM 3 C LIG 1 0.129 -4.640 -2.328 0.00 0.00 +0.281 C ATOM 4 O LIG 1 0.720 -5.887 -1.967 0.00 0.00 -0.326 OA ATOM 5 C LIG 1 -0.234 -6.817 -1.449 0.00 0.00 +0.162 C ATOM 6 C LIG 1 0.541 -8.050 -0.995 0.00 0.00 +0.036 C ATOM 7 C LIG 1 -1.281 -7.152 -2.517 0.00 0.00 +0.239 C ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 -0.271 -5.261 -4.626 0.00 0.00 -0.440 OA BRANCH 8 9 ATOM 9 C LIG 1 -0.866 -4.883 -5.789 0.00 0.00 +0.341 C ATOM 10 O LIG 1 -1.885 -4.218 -5.894 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 C LIG 1 -0.103 -5.393 -6.955 0.00 0.00 +0.076 A ATOM 12 C LIG 1 1.278 -5.572 -6.862 0.00 0.00 +0.006 A ATOM 13 C LIG 1 1.994 -6.052 -7.958 0.00 0.00 +0.000 A ATOM 14 C LIG 1 1.331 -6.353 -9.148 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -0.049 -6.174 -9.241 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.766 -5.694 -8.145 0.00 0.00 +0.006 A ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 2 8 BRANCH 1 17 ATOM 17 O LIG 1 -2.785 -5.353 -2.001 0.00 0.00 -0.441 OA BRANCH 17 18 ATOM 18 C LIG 1 -3.895 -4.689 -2.417 0.00 0.00 +0.341 C ATOM 19 O LIG 1 -4.236 -4.507 -3.575 0.00 0.00 -0.245 OA BRANCH 18 23 ATOM 20 C LIG 1 -6.128 -3.259 0.937 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.946 -3.973 1.138 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.218 -4.439 0.044 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -4.671 -4.192 -1.252 0.00 0.00 +0.076 A ATOM 24 C LIG 1 -5.852 -3.478 -1.454 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -6.581 -3.012 -0.359 0.00 0.00 +0.000 A ENDBRANCH 18 23 ENDBRANCH 17 18 ENDBRANCH 1 17 BRANCH 3 26 ATOM 26 O LIG 1 -0.530 -4.072 -1.196 0.00 0.00 -0.321 OA BRANCH 26 27 ATOM 27 C LIG 1 0.355 -3.243 -0.442 0.00 0.00 +0.217 C ATOM 28 C LIG 1 0.284 -1.821 -1.000 0.00 0.00 +0.268 C ATOM 29 O LIG 1 1.051 -0.930 -0.191 0.00 0.00 -0.325 OA ATOM 30 C LIG 1 0.563 -0.860 1.144 0.00 0.00 +0.192 C ATOM 31 C LIG 1 0.683 -2.212 1.833 0.00 0.00 +0.240 C ATOM 32 C LIG 1 -0.047 -3.289 1.032 0.00 0.00 +0.243 C BRANCH 28 33 ATOM 33 O LIG 1 0.809 -1.843 -2.327 0.00 0.00 -0.324 OA BRANCH 33 34 ATOM 34 C LIG 1 0.377 -0.714 -3.071 0.00 0.00 +0.171 C BRANCH 34 35 ATOM 35 C LIG 1 0.957 -0.794 -4.444 0.00 0.00 +0.006 C ATOM 36 C LIG 1 0.226 -0.847 -5.562 0.00 0.00 -0.002 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 28 33 BRANCH 31 37 ATOM 37 O LIG 1 0.122 -2.102 3.136 0.00 0.00 -0.446 OA BRANCH 37 38 ATOM 38 C LIG 1 0.982 -1.708 4.122 0.00 0.00 +0.318 C ATOM 39 O LIG 1 2.170 -1.448 3.981 0.00 0.00 -0.250 OA ATOM 40 C LIG 1 0.257 -1.637 5.432 0.00 0.00 +0.121 C ENDBRANCH 37 38 ENDBRANCH 31 37 BRANCH 32 41 ATOM 41 O LIG 1 0.294 -4.578 1.544 0.00 0.00 -0.446 OA BRANCH 41 42 ATOM 42 C LIG 1 -0.513 -5.049 2.539 0.00 0.00 +0.318 C ATOM 43 O LIG 1 -1.482 -4.476 3.018 0.00 0.00 -0.250 OA ATOM 44 C LIG 1 -0.038 -6.402 2.974 0.00 0.00 +0.121 C ENDBRANCH 41 42 ENDBRANCH 32 41 ENDBRANCH 26 27 ENDBRANCH 3 26 BRANCH 7 45 ATOM 45 O LIG 1 -0.671 -7.813 -3.622 0.00 0.00 -0.443 OA BRANCH 45 46 ATOM 46 C LIG 1 -1.465 -8.675 -4.311 0.00 0.00 +0.341 C ATOM 47 O LIG 1 -2.635 -8.927 -4.068 0.00 0.00 -0.245 OA BRANCH 46 48 ATOM 48 C LIG 1 -0.715 -9.296 -5.432 0.00 0.00 +0.076 A ATOM 49 C LIG 1 0.662 -9.493 -5.325 0.00 0.00 +0.006 A ATOM 50 C LIG 1 1.367 -10.076 -6.378 0.00 0.00 +0.000 A ATOM 51 C LIG 1 0.696 -10.463 -7.537 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -0.681 -10.267 -7.644 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -1.386 -9.684 -6.592 0.00 0.00 +0.006 A ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 7 45 TORSDOF 18 ENDMDL MODEL 5019 REMARK Name = DCSD004806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.877 -1.014 -0.191 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.620 -1.167 -0.522 0.00 0.00 +0.204 C ATOM 3 C LIG 1 1.446 0.097 -0.146 0.00 0.00 +0.299 C ATOM 4 O LIG 1 0.781 0.765 0.938 0.00 0.00 -0.327 OA ATOM 5 C LIG 1 -0.447 1.395 0.541 0.00 0.00 +0.147 C ATOM 6 C LIG 1 -1.137 1.851 1.822 0.00 0.00 +0.035 C ATOM 7 O LIG 1 2.626 -0.305 0.292 0.00 0.00 -0.187 OA ATOM 8 C LIG 1 -1.341 0.442 -0.278 0.00 0.00 +0.172 C ENDROOT BRANCH 1 9 ATOM 9 O LIG 1 -1.124 -1.505 1.126 0.00 0.00 -0.346 OA BRANCH 9 10 ATOM 10 C LIG 1 -2.483 -1.877 1.288 0.00 0.00 +0.169 C BRANCH 10 14 ATOM 11 C LIG 1 -3.070 -3.328 5.283 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -3.237 -1.972 5.002 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -3.046 -1.500 3.703 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -2.688 -2.385 2.685 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -2.521 -3.741 2.967 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -2.712 -4.212 4.266 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 2 17 ATOM 17 O LIG 1 0.750 -1.393 -1.929 0.00 0.00 -0.344 OA BRANCH 17 18 ATOM 18 C LIG 1 0.482 -2.745 -2.258 0.00 0.00 +0.169 C BRANCH 18 19 ATOM 19 C LIG 1 0.148 -2.837 -3.719 0.00 0.00 +0.007 A ATOM 20 C LIG 1 1.162 -3.050 -4.653 0.00 0.00 -0.002 A ATOM 21 C LIG 1 0.853 -3.135 -6.010 0.00 0.00 -0.000 A ATOM 22 C LIG 1 -0.470 -3.008 -6.434 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -1.484 -2.796 -5.499 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -1.175 -2.710 -4.142 0.00 0.00 -0.002 A ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 8 25 ATOM 25 O LIG 1 -1.298 0.833 -1.653 0.00 0.00 -0.346 OA BRANCH 25 26 ATOM 26 C LIG 1 -2.117 1.968 -1.894 0.00 0.00 +0.169 C BRANCH 26 27 ATOM 27 C LIG 1 -2.034 2.332 -3.348 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -2.933 1.775 -4.258 0.00 0.00 -0.002 A ATOM 29 C LIG 1 -2.856 2.112 -5.609 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -1.881 3.007 -6.050 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -0.983 3.564 -5.140 0.00 0.00 -0.000 A ATOM 32 C LIG 1 -1.059 3.227 -3.789 0.00 0.00 -0.002 A ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 9 ENDMDL MODEL 5020 REMARK Name = DCSD004808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.662 -2.970 -8.602 0.00 0.00 +0.173 C ATOM 2 C LIG 1 -0.815 -4.490 -8.482 0.00 0.00 +0.210 C ATOM 3 C LIG 1 -2.270 -4.891 -8.220 0.00 0.00 +0.180 C ATOM 4 O LIG 1 -3.135 -4.342 -9.219 0.00 0.00 -0.326 OA ATOM 5 C LIG 1 -3.110 -2.913 -9.264 0.00 0.00 +0.258 C ATOM 6 C LIG 1 -1.697 -2.406 -9.580 0.00 0.00 +0.181 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -1.653 -0.962 -9.614 0.00 0.00 -0.199 N ATOM 8 H LIG 1 -2.275 -0.445 -9.000 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.807 -0.251 -10.443 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -0.002 -0.722 -11.238 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 -0.933 1.231 -10.314 0.00 0.00 +0.096 C ENDBRANCH 6 7 BRANCH 2 12 ATOM 12 O LIG 1 0.021 -4.931 -7.413 0.00 0.00 -0.218 OA ATOM 13 H LIG 1 -0.290 -4.477 -6.615 0.00 0.00 +0.000 HD ENDBRANCH 2 12 BRANCH 5 14 ATOM 14 O LIG 1 -4.037 -2.401 -10.212 0.00 0.00 -0.329 OA BRANCH 14 15 ATOM 15 C LIG 1 -5.369 -2.454 -9.720 0.00 0.00 +0.145 C BRANCH 15 16 ATOM 16 C LIG 1 -6.309 -1.912 -10.787 0.00 0.00 +0.032 C BRANCH 16 17 ATOM 17 C LIG 1 -7.763 -1.925 -10.317 0.00 0.00 +0.003 C BRANCH 17 18 ATOM 18 C LIG 1 -8.704 -1.417 -11.412 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 C LIG 1 -10.175 -1.387 -10.985 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 -11.107 -0.811 -12.053 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 -12.549 -0.737 -11.548 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -13.474 -0.130 -12.591 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 BRANCH 3 23 ATOM 23 C LIG 1 -2.462 -6.405 -8.248 0.00 0.00 +0.175 C BRANCH 23 24 ATOM 24 O LIG 1 -3.823 -6.691 -7.988 0.00 0.00 -0.346 OA BRANCH 24 25 ATOM 25 C LIG 1 -4.079 -8.092 -7.998 0.00 0.00 +0.169 C BRANCH 25 26 ATOM 26 C LIG 1 -5.534 -8.326 -7.717 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -6.447 -8.382 -8.770 0.00 0.00 -0.002 A ATOM 28 C LIG 1 -7.800 -8.600 -8.509 0.00 0.00 -0.000 A ATOM 29 C LIG 1 -8.240 -8.760 -7.196 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.327 -8.704 -6.142 0.00 0.00 -0.000 A ATOM 31 C LIG 1 -5.974 -8.486 -6.403 0.00 0.00 -0.002 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 BRANCH 1 32 ATOM 32 O LIG 1 0.645 -2.674 -9.093 0.00 0.00 -0.347 OA BRANCH 32 33 ATOM 33 C LIG 1 1.613 -2.748 -8.058 0.00 0.00 +0.169 C BRANCH 33 37 ATOM 34 C LIG 1 5.101 -0.549 -9.243 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.075 0.092 -8.550 0.00 0.00 -0.000 A ATOM 36 C LIG 1 2.941 -0.623 -8.164 0.00 0.00 -0.002 A ATOM 37 C LIG 1 2.833 -1.979 -8.473 0.00 0.00 +0.007 A ATOM 38 C LIG 1 3.860 -2.620 -9.167 0.00 0.00 -0.002 A ATOM 39 C LIG 1 4.994 -1.905 -9.552 0.00 0.00 -0.000 A ENDBRANCH 33 37 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 17 ENDMDL MODEL 5021 REMARK Name = DCSD004809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.256 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.268 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.281 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.324 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.194 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.242 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -1.446 -1.056 2.238 0.00 0.00 -0.325 OA ATOM 8 C LIG 1 -2.199 -0.302 3.175 0.00 0.00 +0.177 C ENDBRANCH 3 7 BRANCH 1 9 ATOM 9 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.444 OA BRANCH 9 10 ATOM 10 C LIG 1 3.344 0.670 0.192 0.00 0.00 +0.318 C ATOM 11 O LIG 1 3.932 -0.173 -0.471 0.00 0.00 -0.250 OA ATOM 12 C LIG 1 4.025 1.782 0.931 0.00 0.00 +0.121 C ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 2 13 ATOM 13 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.443 OA BRANCH 13 14 ATOM 14 C LIG 1 1.982 -2.635 1.592 0.00 0.00 +0.318 C ATOM 15 O LIG 1 1.844 -3.372 0.625 0.00 0.00 -0.250 OA ATOM 16 C LIG 1 2.898 -2.924 2.743 0.00 0.00 +0.121 C ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 5 17 ATOM 17 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.215 C BRANCH 17 18 ATOM 18 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 19 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 5 17 BRANCH 6 20 ATOM 20 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 1.601 0.766 -3.193 0.00 0.00 +0.318 C ATOM 22 O LIG 1 1.495 -0.399 -3.552 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 2.377 1.807 -3.940 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 6 20 TORSDOF 9 ENDMDL MODEL 5022 REMARK Name = DCSD004810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.734 0.713 0.778 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -1.196 0.453 -0.668 0.00 0.00 +0.000 C ATOM 3 O LIG 1 -0.523 -0.677 -1.230 0.00 0.00 +0.000 OA ATOM 4 C LIG 1 0.898 -0.517 -1.287 0.00 0.00 +0.000 C ATOM 5 C LIG 1 1.459 -0.376 0.130 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.798 0.811 0.835 0.00 0.00 +0.000 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -3.443 5.345 3.498 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -3.267 3.961 3.583 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.485 3.366 2.615 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -2.120 1.962 2.434 0.00 0.00 +0.000 C ATOM 11 O LIG 1 -2.486 1.060 3.165 0.00 0.00 +0.000 OA ATOM 12 N LIG 1 -1.321 1.926 1.310 0.00 0.00 +0.000 N ATOM 13 C LIG 1 -1.143 3.173 0.749 0.00 0.00 +0.000 C ATOM 14 O LIG 1 -0.514 3.510 -0.237 0.00 0.00 +0.000 OA ATOM 15 C LIG 1 -1.894 4.099 1.596 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.054 5.465 1.492 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -2.843 6.090 2.462 0.00 0.00 +0.000 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 S LIG 1 -3.005 0.176 -0.731 0.00 0.00 +0.000 S BRANCH 18 19 ATOM 19 C LIG 1 -3.154 -0.082 -2.511 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -3.123 1.262 -3.229 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.437 -0.845 -2.815 0.00 0.00 +0.000 C ENDBRANCH 18 19 ENDBRANCH 2 18 BRANCH 4 22 ATOM 22 C LIG 1 1.460 -1.723 -2.031 0.00 0.00 +0.000 C BRANCH 22 23 ATOM 23 O LIG 1 1.260 -1.531 -3.420 0.00 0.00 +0.000 OA BRANCH 23 24 ATOM 24 SI LIG 1 2.184 -2.398 -4.523 0.00 0.00 +0.000 Si ATOM 25 C LIG 1 3.968 -2.548 -3.945 0.00 0.00 +0.000 C ATOM 26 C LIG 1 1.487 -4.138 -4.716 0.00 0.00 +0.000 C BRANCH 24 27 ATOM 27 C LIG 1 2.171 -1.575 -6.215 0.00 0.00 +0.000 C ATOM 28 C LIG 1 3.038 -2.382 -7.206 0.00 0.00 +0.000 C ATOM 29 C LIG 1 2.735 -0.141 -6.114 0.00 0.00 +0.000 C ATOM 30 C LIG 1 0.727 -1.505 -6.761 0.00 0.00 +0.000 C ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 BRANCH 5 31 ATOM 31 O LIG 1 1.190 -1.560 0.884 0.00 0.00 +0.000 OA BRANCH 31 32 ATOM 32 SI LIG 1 2.162 -2.905 0.674 0.00 0.00 +0.000 Si ATOM 33 C LIG 1 1.691 -3.854 -0.880 0.00 0.00 +0.000 C ATOM 34 C LIG 1 3.959 -2.363 0.503 0.00 0.00 +0.000 C BRANCH 32 35 ATOM 35 C LIG 1 2.045 -4.071 2.146 0.00 0.00 +0.000 C ATOM 36 C LIG 1 2.947 -5.305 1.921 0.00 0.00 +0.000 C ATOM 37 C LIG 1 0.588 -4.548 2.333 0.00 0.00 +0.000 C ATOM 38 C LIG 1 2.501 -3.350 3.434 0.00 0.00 +0.000 C ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 5 31 BRANCH 6 39 ATOM 39 O LIG 1 1.223 0.861 2.195 0.00 0.00 +0.000 OA BRANCH 39 40 ATOM 40 SI LIG 1 2.743 1.463 2.562 0.00 0.00 +0.000 Si ATOM 41 C LIG 1 4.081 0.178 2.249 0.00 0.00 +0.000 C ATOM 42 C LIG 1 3.109 2.960 1.478 0.00 0.00 +0.000 C BRANCH 40 43 ATOM 43 C LIG 1 2.845 2.009 4.359 0.00 0.00 +0.000 C ATOM 44 C LIG 1 4.258 2.551 4.671 0.00 0.00 +0.000 C ATOM 45 C LIG 1 2.553 0.815 5.296 0.00 0.00 +0.000 C ATOM 46 C LIG 1 1.813 3.123 4.637 0.00 0.00 +0.000 C ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 6 39 TORSDOF 13 ENDMDL MODEL 5023 REMARK Name = DCSD004811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.201 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.266 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.326 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.177 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.175 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.346 OA BRANCH 7 8 ATOM 8 C LIG 1 1.718 0.620 -3.110 0.00 0.00 +0.169 C BRANCH 8 9 ATOM 9 C LIG 1 2.511 1.598 -3.926 0.00 0.00 +0.007 A ATOM 10 C LIG 1 3.830 1.889 -3.576 0.00 0.00 -0.002 A ATOM 11 C LIG 1 4.568 2.798 -4.334 0.00 0.00 -0.000 A ATOM 12 C LIG 1 3.987 3.417 -5.441 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.668 3.127 -5.790 0.00 0.00 -0.000 A ATOM 14 C LIG 1 1.931 2.217 -5.032 0.00 0.00 -0.002 A ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 5 15 ATOM 15 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.175 C BRANCH 15 16 ATOM 16 O LIG 1 -2.449 0.746 -2.214 0.00 0.00 -0.346 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.426 1.229 -3.130 0.00 0.00 +0.169 C BRANCH 17 18 ATOM 18 C LIG 1 -4.015 0.067 -3.874 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -5.141 -0.585 -3.370 0.00 0.00 -0.002 A ATOM 20 C LIG 1 -5.689 -1.665 -4.061 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -5.112 -2.093 -5.257 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.987 -1.442 -5.761 0.00 0.00 -0.000 A ATOM 23 C LIG 1 -3.438 -0.361 -5.069 0.00 0.00 -0.002 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 5 15 BRANCH 3 24 ATOM 24 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.329 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.988 1.395 3.074 0.00 0.00 +0.145 C BRANCH 25 26 ATOM 26 C LIG 1 -0.302 2.493 3.878 0.00 0.00 +0.032 C BRANCH 26 27 ATOM 27 C LIG 1 0.177 3.647 2.991 0.00 0.00 +0.003 C BRANCH 27 28 ATOM 28 C LIG 1 0.839 4.748 3.825 0.00 0.00 +0.012 C BRANCH 28 29 ATOM 29 C LIG 1 1.290 5.930 2.971 0.00 0.00 +0.114 C BRANCH 29 30 ATOM 30 C LIG 1 1.903 7.119 3.718 0.00 0.00 +0.365 C ATOM 31 O LIG 1 2.046 6.984 4.964 0.00 0.00 -0.246 OA ATOM 32 O LIG 1 2.181 8.108 2.981 0.00 0.00 -0.246 OA ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 BRANCH 1 33 ATOM 33 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.346 OA BRANCH 33 34 ATOM 34 C LIG 1 3.172 0.205 0.948 0.00 0.00 +0.169 C BRANCH 34 38 ATOM 35 C LIG 1 5.388 3.336 2.869 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.431 2.617 3.586 0.00 0.00 -0.000 A ATOM 37 C LIG 1 3.711 1.599 2.961 0.00 0.00 -0.002 A ATOM 38 C LIG 1 3.947 1.300 1.619 0.00 0.00 +0.007 A ATOM 39 C LIG 1 4.904 2.019 0.903 0.00 0.00 -0.002 A ATOM 40 C LIG 1 5.624 3.037 1.528 0.00 0.00 -0.000 A ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 1 33 BRANCH 2 41 ATOM 41 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.344 OA BRANCH 41 42 ATOM 42 C LIG 1 -0.450 -3.196 1.091 0.00 0.00 +0.169 C BRANCH 42 43 ATOM 43 C LIG 1 -1.027 -4.382 0.375 0.00 0.00 +0.007 A ATOM 44 C LIG 1 -0.188 -5.406 -0.066 0.00 0.00 -0.002 A ATOM 45 C LIG 1 -0.724 -6.508 -0.733 0.00 0.00 -0.000 A ATOM 46 C LIG 1 -2.098 -6.586 -0.958 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -2.936 -5.562 -0.517 0.00 0.00 -0.000 A ATOM 48 C LIG 1 -2.401 -4.460 0.149 0.00 0.00 -0.002 A ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 2 41 TORSDOF 20 ENDMDL MODEL 5024 REMARK Name = DCSD004812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.245 -3.742 0.616 0.00 0.00 +0.048 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.470 -4.603 0.888 0.00 0.00 +0.209 C BRANCH 2 3 ATOM 3 O LIG 1 -1.068 -5.963 0.964 0.00 0.00 -0.445 OA BRANCH 3 4 ATOM 4 C LIG 1 -2.058 -6.867 1.206 0.00 0.00 +0.341 C ATOM 5 O LIG 1 -3.242 -6.610 1.360 0.00 0.00 -0.245 OA BRANCH 4 9 ATOM 6 C LIG 1 -0.480 -10.837 1.369 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.371 -9.757 1.130 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.144 -8.462 1.076 0.00 0.00 +0.006 A ATOM 9 C LIG 1 -1.510 -8.246 1.262 0.00 0.00 +0.076 A ATOM 10 C LIG 1 -2.360 -9.325 1.502 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -1.845 -10.621 1.555 0.00 0.00 +0.000 A ENDBRANCH 4 9 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 -0.603 -2.260 0.537 0.00 0.00 +0.004 C BRANCH 12 13 ATOM 13 C LIG 1 0.625 -1.406 0.220 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 0.259 0.076 0.108 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C LIG 1 1.496 0.932 -0.176 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 1.189 2.429 -0.276 0.00 0.00 +0.001 C BRANCH 16 17 ATOM 17 C LIG 1 2.438 3.292 -0.486 0.00 0.00 +0.012 C BRANCH 17 18 ATOM 18 C LIG 1 2.101 4.778 -0.589 0.00 0.00 +0.114 C BRANCH 18 19 ATOM 19 C LIG 1 3.288 5.738 -0.726 0.00 0.00 +0.365 C ATOM 20 O LIG 1 4.410 5.165 -0.840 0.00 0.00 -0.246 OA ATOM 21 O LIG 1 3.015 6.970 -0.725 0.00 0.00 -0.246 OA ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 12 ENDMDL MODEL 5025 REMARK Name = DCSD004813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.282 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.335 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.312 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.206 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.243 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.444 OA BRANCH 7 8 ATOM 8 C LIG 1 3.318 -1.315 -0.482 0.00 0.00 +0.318 C ATOM 9 O LIG 1 3.763 -0.788 0.529 0.00 0.00 -0.250 OA ATOM 10 C LIG 1 4.093 -2.267 -1.342 0.00 0.00 +0.121 C ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.442 OA BRANCH 11 12 ATOM 12 C LIG 1 1.061 -2.631 2.409 0.00 0.00 +0.318 C ATOM 13 O LIG 1 0.114 -3.365 2.157 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 2.092 -2.921 3.457 0.00 0.00 +0.121 C ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 3 15 ATOM 15 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.421 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.876 1.432 3.074 0.00 0.00 +0.319 C ATOM 17 O LIG 1 -2.031 1.125 3.336 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 -0.118 2.522 3.769 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 3 15 BRANCH 5 19 ATOM 19 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 19 20 ATOM 20 O LIG 1 -2.449 0.746 -2.214 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 -3.405 1.114 -3.124 0.00 0.00 +0.318 C ATOM 22 O LIG 1 -3.779 2.257 -3.348 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 -3.943 -0.098 -3.824 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 5 19 BRANCH 6 24 ATOM 24 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.446 OA BRANCH 24 25 ATOM 25 C LIG 1 1.065 1.034 -3.410 0.00 0.00 +0.318 C ATOM 26 O LIG 1 0.489 0.105 -3.960 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 1.909 2.042 -4.130 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 11 ENDMDL MODEL 5026 REMARK Name = DCSD004815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.394 3.490 -2.367 0.00 0.00 -0.001 A ATOM 2 C LIG 1 -5.347 2.816 -2.996 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -5.287 2.766 -4.389 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -6.274 3.390 -5.152 0.00 0.00 +0.172 A ATOM 5 C LIG 1 -7.321 4.064 -4.523 0.00 0.00 +0.173 A ATOM 6 C LIG 1 -7.381 4.114 -3.130 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -4.278 2.143 -2.171 0.00 0.00 +0.050 C BRANCH 7 8 ATOM 8 C LIG 1 -3.102 3.064 -1.855 0.00 0.00 +0.123 C BRANCH 8 9 ATOM 9 N LIG 1 -2.457 3.568 -3.046 0.00 0.00 -0.168 N ATOM 10 H LIG 1 -2.795 4.440 -3.442 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -1.408 2.931 -3.676 0.00 0.00 +0.421 C ATOM 12 O LIG 1 -0.893 1.876 -3.321 0.00 0.00 -0.225 OA BRANCH 11 13 ATOM 13 O LIG 1 -1.018 3.653 -4.771 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 0.066 3.109 -5.526 0.00 0.00 +0.138 C ATOM 15 C LIG 1 1.292 3.016 -4.618 0.00 0.00 +0.044 C ATOM 16 C LIG 1 0.334 4.054 -6.694 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -0.341 1.727 -6.034 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 4 18 ATOM 18 O LIG 1 -6.206 3.334 -6.512 0.00 0.00 -0.468 OA BRANCH 18 19 ATOM 19 C LIG 1 -4.906 3.251 -7.092 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 C LIG 1 -4.950 3.857 -8.456 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -4.209 4.906 -8.832 0.00 0.00 -0.001 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 4 18 BRANCH 5 22 ATOM 22 O LIG 1 -8.291 4.677 -5.256 0.00 0.00 -0.468 OA BRANCH 22 23 ATOM 23 C LIG 1 -8.447 6.084 -5.078 0.00 0.00 +0.232 C BRANCH 23 24 ATOM 24 C LIG 1 -8.889 6.685 -6.371 0.00 0.00 +0.021 C ATOM 25 C LIG 1 -10.035 7.357 -6.529 0.00 0.00 -0.001 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 5 22 TORSDOF 11 ENDMDL MODEL 5027 REMARK Name = DCSD004816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.250 -2.569 0.776 0.00 0.00 +0.256 C ATOM 2 C LIG 1 -2.311 -1.513 1.878 0.00 0.00 +0.268 C ATOM 3 C LIG 1 -1.313 -0.384 1.621 0.00 0.00 +0.281 C ATOM 4 O LIG 1 -1.496 0.170 0.319 0.00 0.00 -0.324 OA ATOM 5 C LIG 1 -1.283 -0.788 -0.720 0.00 0.00 +0.193 C ATOM 6 C LIG 1 -2.304 -1.925 -0.611 0.00 0.00 +0.241 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -1.530 0.624 2.608 0.00 0.00 -0.325 OA ATOM 8 C LIG 1 -0.397 1.467 2.741 0.00 0.00 +0.177 C ENDBRANCH 3 7 BRANCH 1 9 ATOM 9 O LIG 1 -1.026 -3.297 0.890 0.00 0.00 -0.444 OA BRANCH 9 10 ATOM 10 C LIG 1 -1.158 -4.639 1.100 0.00 0.00 +0.318 C ATOM 11 O LIG 1 -2.209 -5.258 1.196 0.00 0.00 -0.250 OA ATOM 12 C LIG 1 0.199 -5.268 1.199 0.00 0.00 +0.121 C ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 2 13 ATOM 13 O LIG 1 -2.007 -2.143 3.121 0.00 0.00 -0.443 OA BRANCH 13 14 ATOM 14 C LIG 1 -3.072 -2.678 3.788 0.00 0.00 +0.318 C ATOM 15 O LIG 1 -4.238 -2.662 3.419 0.00 0.00 -0.250 OA ATOM 16 C LIG 1 -2.605 -3.303 5.067 0.00 0.00 +0.121 C ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 5 17 ATOM 17 C LIG 1 -1.390 -0.043 -2.047 0.00 0.00 +0.250 C BRANCH 17 18 ATOM 18 N LIG 1 -2.728 0.528 -2.155 0.00 0.00 +0.092 NA ATOM 19 N LIG 1 -2.960 1.173 -3.195 0.00 0.00 -0.014 NA ATOM 20 N LIG 1 -3.193 1.816 -4.233 0.00 0.00 -0.328 NA ATOM 21 H LIG 1 -2.377 1.833 -4.854 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 5 17 BRANCH 6 22 ATOM 22 O LIG 1 -2.029 -2.935 -1.578 0.00 0.00 -0.446 OA BRANCH 22 23 ATOM 23 C LIG 1 -3.111 -3.646 -2.015 0.00 0.00 +0.318 C ATOM 24 O LIG 1 -4.270 -3.493 -1.653 0.00 0.00 -0.250 OA ATOM 25 C LIG 1 -2.674 -4.665 -3.023 0.00 0.00 +0.121 C ENDBRANCH 22 23 ENDBRANCH 6 22 TORSDOF 9 ENDMDL MODEL 5028 REMARK Name = DCSD004817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.769 0.150 -0.263 0.00 0.00 +0.164 C ATOM 2 C LIG 1 0.477 -0.515 -0.024 0.00 0.00 +0.148 C ATOM 3 O LIG 1 0.078 -0.613 1.315 0.00 0.00 -0.327 OA ATOM 4 C LIG 1 -1.271 -0.487 1.676 0.00 0.00 +0.260 C ATOM 5 O LIG 1 -2.334 -0.187 0.823 0.00 0.00 -0.327 OA ATOM 6 C LIG 1 -1.792 -0.248 -0.377 0.00 0.00 +0.144 C ATOM 7 C LIG 1 -0.609 -0.502 -1.160 0.00 0.00 +0.077 C ATOM 8 C LIG 1 -0.196 0.527 -2.133 0.00 0.00 +0.027 C ATOM 9 C LIG 1 0.985 1.206 -2.270 0.00 0.00 -0.028 C ATOM 10 C LIG 1 1.803 0.976 -1.426 0.00 0.00 +0.001 C ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.570 -0.576 3.070 0.00 0.00 +0.034 A ATOM 12 C LIG 1 -2.741 -0.405 3.637 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -3.008 -0.496 4.997 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.132 -0.770 5.941 0.00 0.00 +0.139 A ATOM 15 C LIG 1 -0.844 -0.955 5.296 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -0.614 -0.875 4.112 0.00 0.00 +0.004 A BRANCH 14 17 ATOM 17 O LIG 1 -2.233 -0.189 7.177 0.00 0.00 -0.471 OA ATOM 18 C LIG 1 -1.524 -0.923 8.126 0.00 0.00 +0.253 C ENDBRANCH 14 17 ENDBRANCH 4 11 BRANCH 1 20 ATOM 19 C LIG 1 3.949 0.541 0.253 0.00 0.00 +0.175 C ATOM 20 O LIG 1 2.671 0.292 0.756 0.00 0.00 -0.347 OA ENDBRANCH 1 20 TORSDOF 3 ENDMDL MODEL 5029 REMARK Name = DCSD004819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.734 0.713 0.778 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -1.196 0.453 -0.668 0.00 0.00 +0.000 C ATOM 3 O LIG 1 -0.523 -0.677 -1.230 0.00 0.00 +0.000 OA ATOM 4 C LIG 1 0.898 -0.517 -1.287 0.00 0.00 +0.000 C ATOM 5 C LIG 1 1.459 -0.376 0.130 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.798 0.811 0.835 0.00 0.00 +0.000 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -3.443 5.345 3.498 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -3.267 3.961 3.583 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.485 3.366 2.615 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -2.120 1.962 2.434 0.00 0.00 +0.000 C ATOM 11 O LIG 1 -2.486 1.060 3.165 0.00 0.00 +0.000 OA ATOM 12 N LIG 1 -1.321 1.926 1.310 0.00 0.00 +0.000 N ATOM 13 C LIG 1 -1.143 3.173 0.749 0.00 0.00 +0.000 C ATOM 14 O LIG 1 -0.514 3.510 -0.237 0.00 0.00 +0.000 OA ATOM 15 C LIG 1 -1.894 4.099 1.596 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.054 5.465 1.492 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -2.843 6.090 2.462 0.00 0.00 +0.000 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 S LIG 1 -3.005 0.176 -0.731 0.00 0.00 +0.000 S BRANCH 18 19 ATOM 19 C LIG 1 -3.249 0.531 -2.484 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -3.260 2.039 -2.706 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.545 -0.111 -2.964 0.00 0.00 +0.000 C ENDBRANCH 18 19 ENDBRANCH 2 18 BRANCH 4 22 ATOM 22 C LIG 1 1.460 -1.723 -2.031 0.00 0.00 +0.000 C BRANCH 22 23 ATOM 23 SI LIG 1 0.875 -1.928 -3.791 0.00 0.00 +0.000 Si ATOM 24 C LIG 1 -0.833 -2.711 -3.805 0.00 0.00 +0.000 C ATOM 25 C LIG 1 0.792 -0.251 -4.632 0.00 0.00 +0.000 C BRANCH 23 26 ATOM 26 C LIG 1 2.068 -3.032 -4.732 0.00 0.00 +0.000 C ATOM 27 C LIG 1 1.589 -3.215 -6.189 0.00 0.00 +0.000 C ATOM 28 C LIG 1 2.154 -4.420 -4.059 0.00 0.00 +0.000 C ATOM 29 C LIG 1 3.478 -2.400 -4.749 0.00 0.00 +0.000 C ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 4 22 BRANCH 5 30 ATOM 30 O LIG 1 2.869 -0.146 0.079 0.00 0.00 +0.000 OA BRANCH 30 31 ATOM 31 C LIG 1 3.576 -0.594 1.156 0.00 0.00 +0.000 C ATOM 32 O LIG 1 3.118 -1.162 2.139 0.00 0.00 +0.000 OA ATOM 33 C LIG 1 5.030 -0.287 0.966 0.00 0.00 +0.000 C ENDBRANCH 30 31 ENDBRANCH 5 30 BRANCH 6 34 ATOM 34 O LIG 1 1.223 0.861 2.195 0.00 0.00 +0.000 OA BRANCH 34 35 ATOM 35 C LIG 1 1.895 1.992 2.563 0.00 0.00 +0.000 C ATOM 36 O LIG 1 2.156 2.945 1.841 0.00 0.00 +0.000 OA ATOM 37 C LIG 1 2.277 1.906 4.010 0.00 0.00 +0.000 C ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 10 ENDMDL MODEL 5030 REMARK Name = DCSD004820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.782 3.800 3.195 0.00 0.00 +0.145 A ATOM 2 N LIG 1 1.454 4.539 2.276 0.00 0.00 -0.129 NA ATOM 3 N LIG 1 1.540 3.692 1.215 0.00 0.00 -0.062 N ATOM 4 H LIG 1 2.002 3.977 0.360 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 0.931 2.401 1.427 0.00 0.00 -0.203 N ATOM 6 C LIG 1 0.449 2.492 2.709 0.00 0.00 +0.120 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.858 1.296 0.500 0.00 0.00 +0.256 C ATOM 8 O LIG 1 2.193 0.862 0.204 0.00 0.00 -0.330 OA ATOM 9 C LIG 1 2.228 -0.297 -0.635 0.00 0.00 +0.183 C ATOM 10 C LIG 1 1.547 -0.022 -1.982 0.00 0.00 +0.214 C ATOM 11 C LIG 1 0.130 0.515 -1.765 0.00 0.00 +0.219 C ATOM 12 C LIG 1 0.137 1.699 -0.795 0.00 0.00 +0.235 C BRANCH 10 13 ATOM 13 O LIG 1 1.452 -1.226 -2.740 0.00 0.00 -0.218 OA ATOM 14 H LIG 1 0.914 -1.840 -2.216 0.00 0.00 +0.000 HD ENDBRANCH 10 13 BRANCH 11 15 ATOM 15 O LIG 1 -0.418 0.914 -3.018 0.00 0.00 -0.217 OA ATOM 16 H LIG 1 0.166 1.605 -3.368 0.00 0.00 +0.000 HD ENDBRANCH 11 15 BRANCH 12 17 ATOM 17 O LIG 1 -1.217 2.047 -0.494 0.00 0.00 -0.215 OA ATOM 18 H LIG 1 -1.616 1.262 -0.092 0.00 0.00 +0.000 HD ENDBRANCH 12 17 BRANCH 9 19 ATOM 19 C LIG 1 3.694 -0.687 -0.801 0.00 0.00 +0.214 C BRANCH 19 20 ATOM 20 O LIG 1 4.249 -0.911 0.482 0.00 0.00 -0.218 OA ATOM 21 H LIG 1 5.181 -1.157 0.351 0.00 0.00 +0.000 HD ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 5 7 BRANCH 1 22 ATOM 22 C LIG 1 0.478 4.370 4.517 0.00 0.00 +0.254 C BRANCH 22 23 ATOM 23 O LIG 1 -0.905 4.722 4.595 0.00 0.00 -0.468 OA BRANCH 23 29 ATOM 24 C LIG 1 -1.497 5.568 8.100 0.00 0.00 +0.078 A ATOM 25 C LIG 1 -2.578 4.739 8.400 0.00 0.00 +0.291 A ATOM 26 C LIG 1 -3.104 3.897 7.420 0.00 0.00 +0.090 A ATOM 27 C LIG 1 -2.549 3.884 6.140 0.00 0.00 +0.098 A ATOM 28 CL LIG 1 -3.219 2.835 4.946 0.00 0.00 -0.079 Cl ATOM 29 C LIG 1 -1.468 4.713 5.840 0.00 0.00 +0.150 A ATOM 30 C LIG 1 -0.942 5.555 6.820 0.00 0.00 +0.044 A BRANCH 25 31 ATOM 31 N LIG 1 -3.144 4.753 9.702 0.00 0.00 +0.081 N ATOM 32 O LIG 1 -4.116 3.999 9.951 0.00 0.00 +0.042 OA ATOM 33 O LIG 1 -2.656 5.519 10.568 0.00 0.00 -0.576 OA ENDBRANCH 25 31 ENDBRANCH 23 29 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 10 ENDMDL MODEL 5031 REMARK Name = DCSD004821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.254 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.249 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.206 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.340 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.160 C ATOM 6 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.036 C ATOM 7 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.239 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 1.281 0.759 1.825 0.00 0.00 -0.444 OA BRANCH 8 9 ATOM 9 C LIG 1 1.941 0.454 2.981 0.00 0.00 +0.318 C ATOM 10 O LIG 1 1.976 -0.641 3.526 0.00 0.00 -0.250 OA ATOM 11 C LIG 1 2.637 1.674 3.504 0.00 0.00 +0.121 C ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 12 ATOM 12 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 3.030 -1.927 0.210 0.00 0.00 +0.318 C ATOM 14 O LIG 1 2.368 -2.941 0.383 0.00 0.00 -0.250 OA ATOM 15 C LIG 1 4.526 -1.879 0.290 0.00 0.00 +0.121 C ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 3 16 ATOM 16 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.108 S BRANCH 16 17 ATOM 17 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.060 C ATOM 18 C LIG 1 0.991 1.619 -5.133 0.00 0.00 +0.013 C ENDBRANCH 16 17 ENDBRANCH 3 16 BRANCH 7 19 ATOM 19 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.446 OA BRANCH 19 20 ATOM 20 C LIG 1 -1.754 -0.600 3.291 0.00 0.00 +0.318 C ATOM 21 O LIG 1 -1.799 -1.788 3.003 0.00 0.00 -0.250 OA ATOM 22 C LIG 1 -2.160 -0.042 4.621 0.00 0.00 +0.121 C ENDBRANCH 19 20 ENDBRANCH 7 19 TORSDOF 8 ENDMDL MODEL 5032 REMARK Name = DCSD004822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.716 4.293 2.016 0.00 0.00 +0.256 C ATOM 2 C LIG 1 -3.289 3.034 1.261 0.00 0.00 +0.268 C ATOM 3 C LIG 1 -2.888 1.918 2.224 0.00 0.00 +0.281 C ATOM 4 O LIG 1 -3.925 1.665 3.171 0.00 0.00 -0.323 OA ATOM 5 C LIG 1 -4.214 2.803 3.986 0.00 0.00 +0.205 C ATOM 6 C LIG 1 -4.721 3.960 3.120 0.00 0.00 +0.243 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 -4.910 5.129 3.913 0.00 0.00 -0.443 OA BRANCH 7 8 ATOM 8 C LIG 1 -5.871 5.991 3.484 0.00 0.00 +0.341 C ATOM 9 O LIG 1 -6.573 5.850 2.495 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.966 7.162 4.391 0.00 0.00 +0.076 A ATOM 11 C LIG 1 -4.837 7.606 5.078 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -4.926 8.707 5.930 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -6.146 9.363 6.096 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -7.276 8.919 5.409 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -7.186 7.819 4.556 0.00 0.00 +0.006 A ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 5 16 ATOM 16 C LIG 1 -5.244 2.364 5.022 0.00 0.00 +0.242 C BRANCH 16 17 ATOM 17 O LIG 1 -5.524 3.462 5.871 0.00 0.00 -0.443 OA BRANCH 17 18 ATOM 18 C LIG 1 -4.742 3.581 6.982 0.00 0.00 +0.341 C ATOM 19 O LIG 1 -3.833 2.829 7.299 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 C LIG 1 -5.136 4.765 7.786 0.00 0.00 +0.076 A ATOM 21 C LIG 1 -6.460 5.203 7.778 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -6.831 6.316 8.533 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.878 6.991 9.296 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.554 6.552 9.304 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.183 5.440 8.549 0.00 0.00 +0.006 A ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 5 16 BRANCH 1 26 ATOM 26 O LIG 1 -2.566 4.892 2.616 0.00 0.00 -0.441 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.909 5.804 1.853 0.00 0.00 +0.341 C ATOM 28 O LIG 1 -2.210 6.149 0.721 0.00 0.00 -0.245 OA BRANCH 27 32 ATOM 29 C LIG 1 1.460 7.373 3.965 0.00 0.00 +0.000 A ATOM 30 C LIG 1 0.331 6.952 4.667 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -0.768 6.440 3.978 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -0.739 6.349 2.587 0.00 0.00 +0.076 A ATOM 33 C LIG 1 0.390 6.770 1.884 0.00 0.00 +0.006 A ATOM 34 C LIG 1 1.490 7.282 2.573 0.00 0.00 +0.000 A ENDBRANCH 27 32 ENDBRANCH 26 27 ENDBRANCH 1 26 BRANCH 3 35 ATOM 35 O LIG 1 -1.704 2.333 2.905 0.00 0.00 -0.322 OA BRANCH 35 36 ATOM 36 C LIG 1 -1.258 1.340 3.815 0.00 0.00 +0.206 C ATOM 37 C LIG 1 -0.297 0.394 3.095 0.00 0.00 +0.269 C ATOM 38 C LIG 1 1.033 1.081 2.788 0.00 0.00 +0.334 C ATOM 39 O LIG 1 1.600 1.643 3.970 0.00 0.00 -0.313 OA ATOM 40 C LIG 1 0.766 2.645 4.556 0.00 0.00 +0.205 C ATOM 41 C LIG 1 -0.570 2.034 4.992 0.00 0.00 +0.230 C BRANCH 41 42 ATOM 42 O LIG 1 -0.364 1.066 6.018 0.00 0.00 -0.447 OA BRANCH 42 43 ATOM 43 C LIG 1 -1.400 0.903 6.893 0.00 0.00 +0.318 C ATOM 44 O LIG 1 -2.466 1.503 6.872 0.00 0.00 -0.250 OA ATOM 45 C LIG 1 -1.044 -0.140 7.910 0.00 0.00 +0.121 C ENDBRANCH 42 43 ENDBRANCH 41 42 BRANCH 40 46 ATOM 46 C LIG 1 1.536 3.241 5.730 0.00 0.00 +0.242 C BRANCH 46 47 ATOM 47 O LIG 1 2.756 3.772 5.245 0.00 0.00 -0.446 OA BRANCH 47 48 ATOM 48 C LIG 1 3.574 4.350 6.180 0.00 0.00 +0.318 C ATOM 49 O LIG 1 3.340 4.443 7.377 0.00 0.00 -0.250 OA ATOM 50 C LIG 1 4.821 4.864 5.526 0.00 0.00 +0.121 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 40 46 BRANCH 38 51 ATOM 51 O LIG 1 0.781 2.114 1.835 0.00 0.00 -0.418 OA BRANCH 51 52 ATOM 52 C LIG 1 1.867 2.545 1.117 0.00 0.00 +0.362 C ATOM 53 O LIG 1 3.002 2.103 1.248 0.00 0.00 -0.246 OA BRANCH 52 54 ATOM 54 C LIG 1 1.471 3.638 0.147 0.00 0.00 +0.288 C ATOM 55 CL LIG 1 0.108 4.543 0.838 0.00 0.00 -0.072 Cl ATOM 56 CL LIG 1 1.018 2.888 -1.399 0.00 0.00 -0.072 Cl ATOM 57 CL LIG 1 2.845 4.738 -0.108 0.00 0.00 -0.072 Cl ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 38 51 BRANCH 37 58 ATOM 58 O LIG 1 -0.067 -0.737 3.933 0.00 0.00 -0.443 OA BRANCH 58 59 ATOM 59 C LIG 1 -0.949 -1.769 3.787 0.00 0.00 +0.318 C ATOM 60 O LIG 1 -1.898 -1.806 3.016 0.00 0.00 -0.250 OA ATOM 61 C LIG 1 -0.586 -2.880 4.725 0.00 0.00 +0.121 C ENDBRANCH 58 59 ENDBRANCH 37 58 ENDBRANCH 35 36 ENDBRANCH 3 35 BRANCH 2 62 ATOM 62 O LIG 1 -4.386 2.600 0.458 0.00 0.00 -0.440 OA BRANCH 62 63 ATOM 63 C LIG 1 -4.059 1.983 -0.708 0.00 0.00 +0.341 C ATOM 64 O LIG 1 -2.928 1.772 -1.120 0.00 0.00 -0.245 OA BRANCH 63 65 ATOM 65 C LIG 1 -5.282 1.583 -1.448 0.00 0.00 +0.076 A ATOM 66 C LIG 1 -6.541 1.858 -0.914 0.00 0.00 +0.006 A ATOM 67 C LIG 1 -7.691 1.482 -1.609 0.00 0.00 +0.000 A ATOM 68 C LIG 1 -7.581 0.831 -2.838 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -6.322 0.556 -3.372 0.00 0.00 +0.000 A ATOM 70 C LIG 1 -5.173 0.932 -2.677 0.00 0.00 +0.006 A ENDBRANCH 63 65 ENDBRANCH 62 63 ENDBRANCH 2 62 TORSDOF 25 ENDMDL MODEL 5033 REMARK Name = DCSD004823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.220 1.210 -0.768 0.00 0.00 +0.196 C ATOM 2 C LIG 1 -0.950 1.196 0.580 0.00 0.00 +0.313 C ATOM 3 O LIG 1 -1.418 -0.121 0.887 0.00 0.00 -0.315 OA ATOM 4 C LIG 1 -0.366 -1.086 0.982 0.00 0.00 +0.195 C ATOM 5 C LIG 1 0.394 -1.192 -0.345 0.00 0.00 +0.240 C ATOM 6 C LIG 1 0.907 0.173 -0.811 0.00 0.00 +0.236 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 1.384 6.698 -2.640 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.559 5.616 -2.962 0.00 0.00 +0.005 A ATOM 9 C LIG 1 0.593 4.527 -2.117 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -0.140 3.263 -2.183 0.00 0.00 +0.255 C ATOM 11 O LIG 1 -0.935 2.978 -3.059 0.00 0.00 -0.270 OA ATOM 12 N LIG 1 0.271 2.532 -1.085 0.00 0.00 -0.214 N ATOM 13 C LIG 1 1.204 3.209 -0.325 0.00 0.00 +0.255 C ATOM 14 O LIG 1 1.781 2.873 0.693 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 1.405 4.494 -0.993 0.00 0.00 +0.058 A ATOM 16 C LIG 1 2.228 5.550 -0.656 0.00 0.00 +0.005 A ATOM 17 C LIG 1 2.210 6.665 -1.498 0.00 0.00 +0.000 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 O LIG 1 -2.016 2.145 0.572 0.00 0.00 -0.422 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.448 2.557 1.800 0.00 0.00 +0.319 C ATOM 20 O LIG 1 -2.010 2.190 2.882 0.00 0.00 -0.250 OA ATOM 21 C LIG 1 -3.562 3.546 1.637 0.00 0.00 +0.121 C ENDBRANCH 18 19 ENDBRANCH 2 18 BRANCH 4 22 ATOM 22 C LIG 1 -1.011 -2.410 1.381 0.00 0.00 +0.215 C BRANCH 22 23 ATOM 23 O LIG 1 -1.680 -2.231 2.616 0.00 0.00 -0.218 OA ATOM 24 H LIG 1 -2.082 -3.085 2.850 0.00 0.00 +0.000 HD ENDBRANCH 22 23 ENDBRANCH 4 22 BRANCH 5 25 ATOM 25 O LIG 1 1.518 -2.059 -0.204 0.00 0.00 -0.446 OA BRANCH 25 26 ATOM 26 C LIG 1 1.531 -3.148 -1.027 0.00 0.00 +0.318 C ATOM 27 O LIG 1 0.679 -3.438 -1.857 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 2.763 -3.962 -0.770 0.00 0.00 +0.121 C ENDBRANCH 25 26 ENDBRANCH 5 25 BRANCH 6 29 ATOM 29 O LIG 1 1.375 0.058 -2.156 0.00 0.00 -0.446 OA BRANCH 29 30 ATOM 30 C LIG 1 2.690 -0.277 -2.295 0.00 0.00 +0.318 C ATOM 31 O LIG 1 3.485 -0.482 -1.387 0.00 0.00 -0.250 OA ATOM 32 C LIG 1 3.038 -0.362 -3.750 0.00 0.00 +0.121 C ENDBRANCH 29 30 ENDBRANCH 6 29 TORSDOF 9 ENDMDL MODEL 5034 REMARK Name = DCSD004824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.512 0.285 -1.117 0.00 0.00 +0.220 C ATOM 2 C LIG 1 -0.844 -0.409 -0.992 0.00 0.00 +0.242 C ATOM 3 C LIG 1 -1.531 -0.067 0.337 0.00 0.00 +0.337 C ATOM 4 O LIG 1 -0.647 -0.343 1.429 0.00 0.00 -0.325 OA ATOM 5 C LIG 1 0.550 0.436 1.390 0.00 0.00 +0.183 C ATOM 6 C LIG 1 1.358 0.088 0.139 0.00 0.00 +0.214 C ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.798 -0.817 0.386 0.00 0.00 +0.121 NA ATOM 8 N LIG 1 -3.493 -0.615 1.393 0.00 0.00 -0.011 NA ATOM 9 N LIG 1 -4.198 -0.422 2.398 0.00 0.00 -0.328 NA ATOM 10 H LIG 1 -3.760 0.248 3.040 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 1 11 ATOM 11 O LIG 1 1.222 -0.267 -2.228 0.00 0.00 -0.217 OA ATOM 12 H LIG 1 1.349 -1.207 -2.029 0.00 0.00 +0.000 HD ENDBRANCH 1 11 BRANCH 2 13 ATOM 13 O LIG 1 -1.658 0.024 -2.082 0.00 0.00 -0.215 OA ATOM 14 H LIG 1 -1.738 0.986 -1.999 0.00 0.00 +0.000 HD ENDBRANCH 2 13 BRANCH 6 15 ATOM 15 O LIG 1 2.507 0.928 0.071 0.00 0.00 -0.218 OA ATOM 16 H LIG 1 2.180 1.839 0.012 0.00 0.00 +0.000 HD ENDBRANCH 6 15 BRANCH 5 17 ATOM 17 C LIG 1 1.331 0.141 2.667 0.00 0.00 +0.214 C BRANCH 17 18 ATOM 18 O LIG 1 0.529 0.496 3.778 0.00 0.00 -0.218 OA ATOM 19 H LIG 1 1.046 0.300 4.578 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 5 17 TORSDOF 6 ENDMDL MODEL 5035 REMARK Name = DCSD004825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.218 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.222 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.195 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.343 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.149 C ATOM 6 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.035 C ATOM 7 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.212 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 0.771 -1.456 2.050 0.00 0.00 -0.217 OA ATOM 9 H LIG 1 0.262 -2.180 1.655 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 2 10 ATOM 10 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.217 OA ATOM 11 H LIG 1 2.852 0.164 0.270 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 7 12 ATOM 12 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.218 OA ATOM 13 H LIG 1 -0.806 1.189 2.712 0.00 0.00 +0.000 HD ENDBRANCH 7 12 BRANCH 3 14 ATOM 14 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.109 S BRANCH 14 15 ATOM 15 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.060 C ATOM 16 C LIG 1 0.991 1.619 -5.133 0.00 0.00 +0.013 C ENDBRANCH 14 15 ENDBRANCH 3 14 TORSDOF 5 ENDMDL MODEL 5036 REMARK Name = DCSD004826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.843 5.244 -2.330 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.531 4.662 -3.517 0.00 0.00 -0.129 NA ATOM 3 N LIG 1 -0.871 3.361 -3.312 0.00 0.00 -0.064 N ATOM 4 H LIG 1 -0.747 2.671 -4.042 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 -1.403 3.081 -2.000 0.00 0.00 -0.228 N ATOM 6 C LIG 1 -1.377 4.307 -1.384 0.00 0.00 +0.117 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.619 6.685 -2.137 0.00 0.00 +0.254 C BRANCH 7 8 ATOM 8 O LIG 1 0.290 6.901 -1.055 0.00 0.00 -0.468 OA BRANCH 8 14 ATOM 9 C LIG 1 -0.033 10.441 -0.207 0.00 0.00 +0.078 A ATOM 10 C LIG 1 -0.297 10.369 1.160 0.00 0.00 +0.291 A ATOM 11 C LIG 1 -0.365 9.128 1.793 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -0.169 7.958 1.058 0.00 0.00 +0.098 A ATOM 13 CL LIG 1 -0.261 6.436 1.864 0.00 0.00 -0.079 Cl ATOM 14 C LIG 1 0.095 8.031 -0.310 0.00 0.00 +0.150 A ATOM 15 C LIG 1 0.163 9.272 -0.943 0.00 0.00 +0.044 A BRANCH 10 16 ATOM 16 N LIG 1 -0.498 11.559 1.908 0.00 0.00 +0.081 N ATOM 17 O LIG 1 -0.734 11.472 3.137 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 -0.433 12.665 1.319 0.00 0.00 -0.576 OA ENDBRANCH 10 16 ENDBRANCH 8 14 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 5 19 ATOM 19 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.161 C BRANCH 19 20 ATOM 20 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.175 C ATOM 21 O LIG 1 -0.987 1.859 0.735 0.00 0.00 -0.326 OA ATOM 22 C LIG 1 -0.003 1.465 1.689 0.00 0.00 +0.270 C ATOM 23 C LIG 1 -0.094 -0.033 1.979 0.00 0.00 +0.241 C ATOM 24 C LIG 1 -0.025 -0.853 0.692 0.00 0.00 +0.220 C ATOM 25 C LIG 1 -0.993 -0.310 -0.361 0.00 0.00 +0.214 C BRANCH 22 26 ATOM 26 O LIG 1 1.302 1.732 1.176 0.00 0.00 -0.326 OA ATOM 27 C LIG 1 1.637 3.104 1.307 0.00 0.00 +0.177 C ENDBRANCH 22 26 BRANCH 23 28 ATOM 28 O LIG 1 -1.332 -0.319 2.628 0.00 0.00 -0.215 OA ATOM 29 H LIG 1 -1.347 0.213 3.438 0.00 0.00 +0.000 HD ENDBRANCH 23 28 BRANCH 24 30 ATOM 30 O LIG 1 -0.380 -2.207 0.978 0.00 0.00 -0.217 OA ATOM 31 H LIG 1 0.249 -2.519 1.645 0.00 0.00 +0.000 HD ENDBRANCH 24 30 BRANCH 25 32 ATOM 32 O LIG 1 -0.727 -0.976 -1.593 0.00 0.00 -0.218 OA ATOM 33 H LIG 1 0.195 -0.778 -1.820 0.00 0.00 +0.000 HD ENDBRANCH 25 32 ENDBRANCH 19 20 ENDBRANCH 5 19 TORSDOF 10 ENDMDL MODEL 5037 REMARK Name = DCSD004827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.256 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.268 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.281 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.324 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.194 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.242 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -1.446 -1.056 2.238 0.00 0.00 -0.325 OA ATOM 8 C LIG 1 -2.199 -0.302 3.175 0.00 0.00 +0.177 C ENDBRANCH 3 7 BRANCH 1 9 ATOM 9 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.444 OA BRANCH 9 10 ATOM 10 C LIG 1 3.344 0.670 0.192 0.00 0.00 +0.318 C ATOM 11 O LIG 1 3.932 -0.173 -0.471 0.00 0.00 -0.250 OA ATOM 12 C LIG 1 4.025 1.782 0.931 0.00 0.00 +0.121 C ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 2 13 ATOM 13 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.443 OA BRANCH 13 14 ATOM 14 C LIG 1 1.982 -2.635 1.592 0.00 0.00 +0.318 C ATOM 15 O LIG 1 1.844 -3.372 0.625 0.00 0.00 -0.250 OA ATOM 16 C LIG 1 2.898 -2.924 2.743 0.00 0.00 +0.121 C ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 5 17 ATOM 17 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.215 C BRANCH 17 18 ATOM 18 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 19 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 5 17 BRANCH 6 20 ATOM 20 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 1.601 0.766 -3.193 0.00 0.00 +0.318 C ATOM 22 O LIG 1 1.495 -0.399 -3.552 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 2.377 1.807 -3.940 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 6 20 TORSDOF 9 ENDMDL MODEL 5038 REMARK Name = DCSD004828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.154 2.184 1.740 0.00 0.00 +0.061 C ATOM 2 C LIG 1 -2.266 0.692 1.348 0.00 0.00 +0.189 C ATOM 3 O LIG 1 -2.356 0.591 -0.083 0.00 0.00 -0.316 OA ATOM 4 C LIG 1 -1.141 -0.017 -0.514 0.00 0.00 +0.286 C ATOM 5 O LIG 1 -0.133 0.942 -0.864 0.00 0.00 -0.338 OA ATOM 6 C LIG 1 1.084 0.623 -0.172 0.00 0.00 +0.214 C ATOM 7 C LIG 1 0.862 -0.685 0.563 0.00 0.00 +0.242 C ATOM 8 O LIG 1 1.355 -1.734 -0.294 0.00 0.00 -0.454 OA ATOM 9 C LIG 1 2.212 -1.235 -1.233 0.00 0.00 +0.350 C ATOM 10 O LIG 1 2.876 -1.887 -2.018 0.00 0.00 -0.247 OA ATOM 11 C LIG 1 2.142 0.223 -1.119 0.00 0.00 +0.274 C ATOM 12 O LIG 1 2.766 1.045 -1.822 0.00 0.00 -0.209 OA ATOM 13 C LIG 1 -0.634 -0.773 0.685 0.00 0.00 +0.221 C ATOM 14 O LIG 1 -1.095 -0.006 1.801 0.00 0.00 -0.335 OA ATOM 15 C LIG 1 -3.517 0.038 1.983 0.00 0.00 +0.061 C ENDROOT TORSDOF 0 ENDMDL MODEL 5039 REMARK Name = DCSD004829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.858 1.296 0.500 0.00 0.00 +0.267 C ATOM 2 O LIG 1 -0.301 1.471 -0.327 0.00 0.00 -0.326 OA ATOM 3 C LIG 1 -0.413 0.476 -1.349 0.00 0.00 +0.204 C ATOM 4 C LIG 1 -0.516 -0.928 -0.739 0.00 0.00 +0.243 C ATOM 5 C LIG 1 0.650 -1.183 0.219 0.00 0.00 +0.255 C ATOM 6 C LIG 1 0.778 -0.048 1.239 0.00 0.00 +0.263 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 1.739 3.952 2.740 0.00 0.00 +0.145 A ATOM 8 N LIG 1 0.363 3.949 2.714 0.00 0.00 -0.129 N ATOM 9 H LIG 1 -0.275 4.557 3.212 0.00 0.00 +0.000 HD ATOM 10 N LIG 1 -0.147 2.993 1.904 0.00 0.00 -0.062 NA ATOM 11 N LIG 1 0.931 2.401 1.427 0.00 0.00 -0.201 N ATOM 12 C LIG 1 2.111 2.935 1.894 0.00 0.00 +0.120 A BRANCH 7 13 ATOM 13 C LIG 1 2.511 4.905 3.550 0.00 0.00 +0.254 C BRANCH 13 14 ATOM 14 O LIG 1 3.049 4.252 4.702 0.00 0.00 -0.468 OA BRANCH 14 20 ATOM 15 C LIG 1 5.340 6.668 6.208 0.00 0.00 +0.078 A ATOM 16 C LIG 1 6.509 5.912 6.298 0.00 0.00 +0.291 A ATOM 17 C LIG 1 6.522 4.591 5.851 0.00 0.00 +0.090 A ATOM 18 C LIG 1 5.365 4.025 5.313 0.00 0.00 +0.098 A ATOM 19 CL LIG 1 5.408 2.389 4.769 0.00 0.00 -0.079 Cl ATOM 20 C LIG 1 4.196 4.781 5.223 0.00 0.00 +0.150 A ATOM 21 C LIG 1 4.184 6.102 5.671 0.00 0.00 +0.044 A BRANCH 16 22 ATOM 22 N LIG 1 7.686 6.488 6.846 0.00 0.00 +0.081 N ATOM 23 O LIG 1 8.727 5.791 6.918 0.00 0.00 +0.042 OA ATOM 24 O LIG 1 7.652 7.677 7.244 0.00 0.00 -0.576 OA ENDBRANCH 16 22 ENDBRANCH 14 20 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 11 BRANCH 3 25 ATOM 25 C LIG 1 -1.636 0.830 -2.189 0.00 0.00 +0.242 C BRANCH 25 26 ATOM 26 O LIG 1 -2.784 0.770 -1.361 0.00 0.00 -0.446 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.977 1.063 -1.966 0.00 0.00 +0.318 C ATOM 28 O LIG 1 -4.129 1.367 -3.142 0.00 0.00 -0.250 OA ATOM 29 C LIG 1 -5.096 0.960 -0.975 0.00 0.00 +0.121 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 3 25 BRANCH 4 30 ATOM 30 O LIG 1 -0.469 -1.916 -1.767 0.00 0.00 -0.446 OA BRANCH 30 31 ATOM 31 C LIG 1 -1.130 -3.080 -1.499 0.00 0.00 +0.318 C ATOM 32 O LIG 1 -1.746 -3.343 -0.474 0.00 0.00 -0.250 OA ATOM 33 C LIG 1 -0.995 -4.017 -2.660 0.00 0.00 +0.121 C ENDBRANCH 30 31 ENDBRANCH 4 30 BRANCH 5 34 ATOM 34 O LIG 1 0.443 -2.423 0.892 0.00 0.00 -0.444 OA BRANCH 34 35 ATOM 35 C LIG 1 1.575 -3.111 1.226 0.00 0.00 +0.318 C ATOM 36 O LIG 1 2.726 -2.762 1.000 0.00 0.00 -0.250 OA ATOM 37 C LIG 1 1.206 -4.385 1.923 0.00 0.00 +0.121 C ENDBRANCH 34 35 ENDBRANCH 5 34 BRANCH 6 38 ATOM 38 O LIG 1 1.979 -0.247 1.990 0.00 0.00 -0.444 OA BRANCH 38 39 ATOM 39 C LIG 1 1.810 -0.407 3.334 0.00 0.00 +0.318 C ATOM 40 O LIG 1 0.746 -0.395 3.938 0.00 0.00 -0.250 OA ATOM 41 C LIG 1 3.144 -0.605 3.987 0.00 0.00 +0.121 C ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 14 ENDMDL MODEL 5040 REMARK Name = DCSD004830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.024 1.601 4.405 0.00 0.00 +0.256 C ATOM 2 C LIG 1 -0.770 1.732 5.705 0.00 0.00 +0.280 C ATOM 3 O LIG 1 -1.529 0.552 5.959 0.00 0.00 -0.323 OA ATOM 4 C LIG 1 -2.490 0.287 4.936 0.00 0.00 +0.204 C ATOM 5 C LIG 1 -1.787 0.042 3.597 0.00 0.00 +0.230 C ATOM 6 C LIG 1 -0.884 1.223 3.236 0.00 0.00 +0.205 C ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 -1.646 2.850 5.570 0.00 0.00 -0.325 OA ATOM 8 C LIG 1 -2.076 3.325 6.836 0.00 0.00 +0.177 C ENDBRANCH 2 7 BRANCH 5 9 ATOM 9 O LIG 1 -0.978 -1.129 3.666 0.00 0.00 -0.447 OA BRANCH 9 10 ATOM 10 C LIG 1 -0.801 -1.797 2.488 0.00 0.00 +0.318 C ATOM 11 O LIG 1 -1.269 -1.482 1.402 0.00 0.00 -0.250 OA ATOM 12 C LIG 1 0.066 -2.999 2.712 0.00 0.00 +0.121 C ENDBRANCH 9 10 ENDBRANCH 5 9 BRANCH 6 13 ATOM 13 O LIG 1 -1.704 2.333 2.905 0.00 0.00 -0.323 OA BRANCH 13 14 ATOM 14 C LIG 1 -1.486 2.757 1.560 0.00 0.00 +0.281 C ATOM 15 O LIG 1 -2.368 2.057 0.684 0.00 0.00 -0.323 OA ATOM 16 C LIG 1 -3.743 2.241 1.028 0.00 0.00 +0.205 C ATOM 17 C LIG 1 -4.128 3.718 0.904 0.00 0.00 +0.243 C ATOM 18 C LIG 1 -3.207 4.591 1.758 0.00 0.00 +0.256 C ATOM 19 C LIG 1 -1.738 4.263 1.498 0.00 0.00 +0.268 C BRANCH 16 20 ATOM 20 C LIG 1 -4.562 1.352 0.098 0.00 0.00 +0.242 C BRANCH 20 21 ATOM 21 O LIG 1 -4.138 0.011 0.266 0.00 0.00 -0.446 OA BRANCH 21 22 ATOM 22 C LIG 1 -4.779 -0.923 -0.503 0.00 0.00 +0.318 C ATOM 23 O LIG 1 -5.672 -0.697 -1.310 0.00 0.00 -0.250 OA ATOM 24 C LIG 1 -4.230 -2.289 -0.221 0.00 0.00 +0.121 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 16 20 BRANCH 17 25 ATOM 25 O LIG 1 -5.467 3.922 1.347 0.00 0.00 -0.446 OA BRANCH 25 26 ATOM 26 C LIG 1 -6.132 4.962 0.762 0.00 0.00 +0.318 C ATOM 27 O LIG 1 -5.686 5.716 -0.092 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 -7.519 5.055 1.322 0.00 0.00 +0.121 C ENDBRANCH 25 26 ENDBRANCH 17 25 BRANCH 18 29 ATOM 29 O LIG 1 -3.447 5.961 1.429 0.00 0.00 -0.444 OA BRANCH 29 30 ATOM 30 C LIG 1 -3.265 6.851 2.446 0.00 0.00 +0.318 C ATOM 31 O LIG 1 -2.922 6.585 3.590 0.00 0.00 -0.250 OA ATOM 32 C LIG 1 -3.551 8.239 1.958 0.00 0.00 +0.121 C ENDBRANCH 29 30 ENDBRANCH 18 29 BRANCH 19 33 ATOM 33 O LIG 1 -0.949 4.919 2.489 0.00 0.00 -0.443 OA BRANCH 33 34 ATOM 34 C LIG 1 0.296 5.311 2.089 0.00 0.00 +0.318 C ATOM 35 O LIG 1 0.782 5.151 0.978 0.00 0.00 -0.250 OA ATOM 36 C LIG 1 1.005 5.982 3.226 0.00 0.00 +0.121 C ENDBRANCH 33 34 ENDBRANCH 19 33 ENDBRANCH 13 14 ENDBRANCH 6 13 BRANCH 4 37 ATOM 37 C LIG 1 -3.306 -0.920 5.387 0.00 0.00 +0.242 C BRANCH 37 38 ATOM 38 O LIG 1 -4.295 -1.187 4.409 0.00 0.00 -0.446 OA BRANCH 38 39 ATOM 39 C LIG 1 -5.121 -2.250 4.664 0.00 0.00 +0.318 C ATOM 40 O LIG 1 -5.073 -2.974 5.649 0.00 0.00 -0.250 OA ATOM 41 C LIG 1 -6.112 -2.411 3.551 0.00 0.00 +0.121 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 4 37 BRANCH 1 42 ATOM 42 O LIG 1 1.014 0.584 4.552 0.00 0.00 -0.441 OA BRANCH 42 43 ATOM 43 C LIG 1 2.148 0.750 3.820 0.00 0.00 +0.341 C ATOM 44 O LIG 1 2.387 1.677 3.062 0.00 0.00 -0.245 OA BRANCH 43 48 ATOM 45 C LIG 1 4.866 -2.476 4.510 0.00 0.00 +0.000 A ATOM 46 C LIG 1 3.635 -2.449 5.166 0.00 0.00 +0.000 A ATOM 47 C LIG 1 2.748 -1.396 4.941 0.00 0.00 +0.006 A ATOM 48 C LIG 1 3.092 -0.371 4.060 0.00 0.00 +0.076 A ATOM 49 C LIG 1 4.322 -0.398 3.404 0.00 0.00 +0.006 A ATOM 50 C LIG 1 5.210 -1.451 3.629 0.00 0.00 +0.000 A ENDBRANCH 43 48 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 20 ENDMDL MODEL 5041 REMARK Name = DCSD004832 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.079 -0.411 -0.488 0.00 0.00 +0.183 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.512 0.520 0.655 0.00 0.00 +0.211 C BRANCH 2 3 ATOM 3 O LIG 1 -0.513 -0.197 1.889 0.00 0.00 -0.218 OA ATOM 4 H LIG 1 -1.176 -0.898 1.798 0.00 0.00 +0.000 HD ENDBRANCH 2 3 BRANCH 2 5 ATOM 5 C LIG 1 -1.910 1.099 0.428 0.00 0.00 +0.178 C BRANCH 5 6 ATOM 6 O LIG 1 -2.840 0.027 0.309 0.00 0.00 -0.346 OA BRANCH 6 7 ATOM 7 C LIG 1 -4.162 0.506 0.112 0.00 0.00 +0.169 C BRANCH 7 11 ATOM 8 C LIG 1 -6.829 -2.838 -0.223 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -6.567 -2.277 1.027 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -5.700 -1.190 1.135 0.00 0.00 -0.002 A ATOM 11 C LIG 1 -5.095 -0.663 -0.006 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -5.357 -1.224 -1.256 0.00 0.00 -0.002 A ATOM 13 C LIG 1 -6.224 -2.311 -1.365 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 O LIG 1 -0.153 0.304 -1.723 0.00 0.00 -0.346 OA BRANCH 14 15 ATOM 15 C LIG 1 -0.270 -0.582 -2.825 0.00 0.00 +0.169 C BRANCH 15 16 ATOM 16 C LIG 1 -0.825 0.168 -3.999 0.00 0.00 +0.007 A ATOM 17 C LIG 1 0.038 0.801 -4.893 0.00 0.00 -0.002 A ATOM 18 C LIG 1 -0.477 1.499 -5.986 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -1.857 1.563 -6.184 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -2.720 0.929 -5.291 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -2.204 0.232 -4.198 0.00 0.00 -0.002 A ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 BRANCH 1 22 ATOM 22 C LIG 1 1.327 -1.003 -0.320 0.00 0.00 +0.209 C BRANCH 22 23 ATOM 23 C LIG 1 2.418 -0.017 -0.686 0.00 0.00 +0.239 C ATOM 24 O LIG 1 3.213 -0.177 -1.608 0.00 0.00 -0.285 OA ENDBRANCH 22 23 BRANCH 22 25 ATOM 25 O LIG 1 1.442 -2.139 -1.164 0.00 0.00 -0.341 OA BRANCH 25 26 ATOM 26 C LIG 1 2.462 -3.022 -0.715 0.00 0.00 +0.169 C BRANCH 26 27 ATOM 27 C LIG 1 2.535 -4.198 -1.644 0.00 0.00 +0.007 A ATOM 28 C LIG 1 3.376 -4.157 -2.756 0.00 0.00 -0.002 A ATOM 29 C LIG 1 3.444 -5.250 -3.620 0.00 0.00 -0.000 A ATOM 30 C LIG 1 2.671 -6.384 -3.372 0.00 0.00 +0.000 A ATOM 31 C LIG 1 1.829 -6.425 -2.260 0.00 0.00 -0.000 A ATOM 32 C LIG 1 1.761 -5.332 -1.397 0.00 0.00 -0.002 A ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 TORSDOF 14 ENDMDL MODEL 5042 REMARK Name = DCSD004833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.273 -1.141 -2.958 0.00 0.00 +0.061 C ATOM 2 C LIG 1 -0.123 -0.788 -2.392 0.00 0.00 +0.189 C ATOM 3 O LIG 1 -0.197 0.629 -2.164 0.00 0.00 -0.316 OA ATOM 4 C LIG 1 -0.243 0.798 -0.750 0.00 0.00 +0.286 C ATOM 5 O LIG 1 1.060 0.972 -0.171 0.00 0.00 -0.340 OA ATOM 6 C LIG 1 1.175 0.138 0.988 0.00 0.00 +0.184 C ATOM 7 C LIG 1 -0.130 -0.667 1.119 0.00 0.00 +0.240 C ATOM 8 O LIG 1 -0.930 -0.036 2.165 0.00 0.00 -0.455 OA ATOM 9 C LIG 1 -0.160 0.853 2.862 0.00 0.00 +0.319 C ATOM 10 O LIG 1 -0.465 1.501 3.847 0.00 0.00 -0.250 OA ATOM 11 C LIG 1 1.088 0.919 2.195 0.00 0.00 +0.136 C ATOM 12 C LIG 1 -0.792 -0.500 -0.221 0.00 0.00 +0.221 C ATOM 13 O LIG 1 -0.308 -1.478 -1.146 0.00 0.00 -0.335 OA ATOM 14 C LIG 1 -1.246 -1.198 -3.375 0.00 0.00 +0.061 C ENDROOT TORSDOF 0 ENDMDL MODEL 5043 REMARK Name = DCSD004834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.254 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.250 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.206 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.340 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.160 C ATOM 6 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.036 C ATOM 7 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.239 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 1.281 0.759 1.825 0.00 0.00 -0.441 OA BRANCH 8 9 ATOM 9 C LIG 1 1.393 0.706 3.179 0.00 0.00 +0.341 C ATOM 10 O LIG 1 0.947 -0.169 3.905 0.00 0.00 -0.245 OA BRANCH 9 14 ATOM 11 C LIG 1 3.564 4.085 4.643 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.335 3.943 3.274 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.627 2.840 2.797 0.00 0.00 +0.006 A ATOM 14 C LIG 1 2.147 1.880 3.688 0.00 0.00 +0.076 A ATOM 15 C LIG 1 2.376 2.022 5.056 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.084 3.125 5.534 0.00 0.00 +0.000 A ENDBRANCH 9 14 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 3.034 -1.920 0.209 0.00 0.00 +0.341 C ATOM 19 O LIG 1 2.376 -2.934 0.382 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 C LIG 1 4.516 -1.887 0.293 0.00 0.00 +0.076 A ATOM 21 C LIG 1 5.165 -0.724 0.706 0.00 0.00 +0.006 A ATOM 22 C LIG 1 6.558 -0.693 0.785 0.00 0.00 +0.000 A ATOM 23 C LIG 1 7.301 -1.825 0.451 0.00 0.00 +0.000 A ATOM 24 C LIG 1 6.651 -2.988 0.038 0.00 0.00 +0.000 A ATOM 25 C LIG 1 5.259 -3.019 -0.041 0.00 0.00 +0.006 A ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 3 26 ATOM 26 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.108 S BRANCH 26 27 ATOM 27 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.060 C ATOM 28 C LIG 1 0.991 1.619 -5.133 0.00 0.00 +0.013 C ENDBRANCH 26 27 ENDBRANCH 3 26 BRANCH 7 29 ATOM 29 O LIG 1 -1.637 -1.145 0.760 0.00 0.00 -0.443 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.021 -1.982 1.758 0.00 0.00 +0.341 C ATOM 31 O LIG 1 -1.809 -1.829 2.951 0.00 0.00 -0.245 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.753 -3.149 1.204 0.00 0.00 +0.076 A ATOM 33 C LIG 1 -2.957 -3.256 -0.172 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -3.645 -4.352 -0.692 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.130 -5.341 0.164 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.927 -5.234 1.539 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.238 -4.138 2.060 0.00 0.00 +0.006 A ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 11 ENDMDL MODEL 5044 REMARK Name = DCSD004837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.126 -3.050 1.138 0.00 0.00 +0.061 C ATOM 2 C LIG 1 0.134 -1.539 1.414 0.00 0.00 +0.187 C ATOM 3 O LIG 1 -0.723 -0.805 0.481 0.00 0.00 -0.338 OA ATOM 4 C LIG 1 -0.492 0.623 0.361 0.00 0.00 +0.197 C ATOM 5 C LIG 1 0.985 0.935 0.024 0.00 0.00 +0.192 C ATOM 6 O LIG 1 1.120 0.916 -1.408 0.00 0.00 -0.333 OA ATOM 7 C LIG 1 -0.137 1.268 -1.862 0.00 0.00 +0.269 C ATOM 8 C LIG 1 1.681 -0.173 0.631 0.00 0.00 +0.170 C ATOM 9 C LIG 1 -1.158 1.091 -0.882 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -2.141 1.863 -0.850 0.00 0.00 -0.215 OA ATOM 11 O LIG 1 1.568 -1.333 1.253 0.00 0.00 -0.332 OA ATOM 12 C LIG 1 -0.272 -1.216 2.885 0.00 0.00 +0.061 C ENDROOT BRANCH 7 13 ATOM 13 O LIG 1 -0.440 1.421 -3.187 0.00 0.00 -0.326 OA ATOM 14 C LIG 1 0.721 1.577 -3.943 0.00 0.00 +0.177 C ENDBRANCH 7 13 TORSDOF 1 ENDMDL MODEL 5045 REMARK Name = DCSD004838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.401 -0.307 -1.659 0.00 0.00 +0.109 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.518 0.523 -0.978 0.00 0.00 +0.149 C BRANCH 2 3 ATOM 3 O LIG 1 1.975 1.631 -0.271 0.00 0.00 -0.352 OA BRANCH 3 4 ATOM 4 C LIG 1 2.996 2.416 0.330 0.00 0.00 +0.158 C BRANCH 4 5 ATOM 5 C LIG 1 2.368 3.587 1.074 0.00 0.00 +0.137 C BRANCH 5 6 ATOM 6 C LIG 1 1.468 3.126 2.141 0.00 0.00 +0.076 C ATOM 7 N LIG 1 0.757 2.764 2.984 0.00 0.00 -0.196 NA ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 0.604 0.567 -2.659 0.00 0.00 +0.149 C BRANCH 8 9 ATOM 9 O LIG 1 1.458 1.073 -3.679 0.00 0.00 -0.352 OA BRANCH 9 10 ATOM 10 C LIG 1 0.735 1.845 -4.627 0.00 0.00 +0.158 C BRANCH 10 11 ATOM 11 C LIG 1 1.686 2.364 -5.696 0.00 0.00 +0.137 C BRANCH 11 12 ATOM 12 C LIG 1 2.337 1.260 -6.418 0.00 0.00 +0.076 C ATOM 13 N LIG 1 2.852 0.391 -6.988 0.00 0.00 -0.196 NA ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 2.088 -1.484 -2.397 0.00 0.00 +0.149 C BRANCH 14 15 ATOM 15 O LIG 1 1.141 -2.331 -3.033 0.00 0.00 -0.352 OA BRANCH 15 16 ATOM 16 C LIG 1 1.773 -3.435 -3.668 0.00 0.00 +0.158 C BRANCH 16 17 ATOM 17 C LIG 1 0.721 -4.311 -4.333 0.00 0.00 +0.137 C BRANCH 17 18 ATOM 18 C LIG 1 -0.028 -3.570 -5.358 0.00 0.00 +0.076 C ATOM 19 N LIG 1 -0.621 -2.986 -6.167 0.00 0.00 -0.196 NA ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 C LIG 1 0.429 -0.831 -0.570 0.00 0.00 +0.149 C BRANCH 20 21 ATOM 21 O LIG 1 1.065 -1.686 0.372 0.00 0.00 -0.352 OA BRANCH 21 22 ATOM 22 C LIG 1 0.137 -2.204 1.315 0.00 0.00 +0.158 C BRANCH 22 23 ATOM 23 C LIG 1 0.862 -3.111 2.299 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 1.897 -2.378 3.043 0.00 0.00 +0.076 C ATOM 25 N LIG 1 2.715 -1.802 3.631 0.00 0.00 -0.196 NA ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 20 ENDMDL MODEL 5046 REMARK Name = DCSD004839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.000 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 +0.000 OA ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.000 C ATOM 4 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.000 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.000 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -0.083 0.854 2.124 0.00 0.00 +0.000 OA ATOM 8 C LIG 1 -0.988 1.395 3.074 0.00 0.00 +0.000 C ENDBRANCH 3 7 BRANCH 1 9 ATOM 9 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 +0.000 OA BRANCH 10 11 ATOM 11 C LIG 1 -4.037 2.668 -1.450 0.00 0.00 +0.000 C BRANCH 11 15 ATOM 12 C LIG 1 -6.863 4.763 1.070 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -5.602 4.431 1.563 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -4.691 3.755 0.751 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.042 3.412 -0.555 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.303 3.745 -1.048 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -7.214 4.420 -0.236 0.00 0.00 +0.000 A ENDBRANCH 11 15 BRANCH 11 18 ATOM 18 C LIG 1 -4.752 1.345 -1.748 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.571 0.249 -0.904 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.221 -0.955 -1.175 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.052 -1.063 -2.290 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.234 0.033 -3.134 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.584 1.237 -2.863 0.00 0.00 +0.000 A ENDBRANCH 11 18 BRANCH 11 24 ATOM 24 C LIG 1 -3.593 3.334 -2.759 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.235 2.549 -3.854 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.830 3.154 -5.044 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.784 4.545 -5.138 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.142 5.331 -4.043 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.546 4.725 -2.853 0.00 0.00 +0.000 A ENDBRANCH 11 24 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 4 30 ATOM 30 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 +0.000 OA BRANCH 30 31 ATOM 31 SI LIG 1 -0.583 -3.505 1.077 0.00 0.00 +0.000 Si ATOM 32 C LIG 1 0.636 -3.813 2.476 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -2.271 -3.163 1.841 0.00 0.00 +0.000 C BRANCH 31 34 ATOM 34 C LIG 1 -0.719 -5.071 0.045 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -1.143 -6.260 0.935 0.00 0.00 +0.000 C ATOM 36 C LIG 1 0.643 -5.400 -0.607 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -1.771 -4.885 -1.071 0.00 0.00 +0.000 C ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 4 30 BRANCH 5 38 ATOM 38 O LIG 1 1.995 0.754 0.378 0.00 0.00 +0.000 OA BRANCH 38 39 ATOM 39 C LIG 1 3.252 0.377 0.750 0.00 0.00 +0.000 C ATOM 40 O LIG 1 3.760 -0.722 0.577 0.00 0.00 +0.000 OA ATOM 41 C LIG 1 3.945 1.525 1.419 0.00 0.00 +0.000 C ENDBRANCH 38 39 ENDBRANCH 5 38 BRANCH 6 42 ATOM 42 O LIG 1 1.045 1.318 -2.074 0.00 0.00 +0.000 OA BRANCH 42 43 ATOM 43 C LIG 1 1.601 0.766 -3.193 0.00 0.00 +0.000 C ATOM 44 O LIG 1 1.495 -0.399 -3.552 0.00 0.00 +0.000 OA ATOM 45 C LIG 1 2.377 1.807 -3.940 0.00 0.00 +0.000 C ENDBRANCH 42 43 ENDBRANCH 6 42 TORSDOF 14 ENDMDL MODEL 5047 REMARK Name = DCSD004840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.716 4.293 2.016 0.00 0.00 +0.256 C ATOM 2 C LIG 1 -3.290 3.034 1.261 0.00 0.00 +0.268 C ATOM 3 C LIG 1 -2.888 1.918 2.224 0.00 0.00 +0.281 C ATOM 4 O LIG 1 -3.925 1.665 3.171 0.00 0.00 -0.323 OA ATOM 5 C LIG 1 -4.214 2.803 3.986 0.00 0.00 +0.205 C ATOM 6 C LIG 1 -4.721 3.960 3.120 0.00 0.00 +0.243 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.566 4.892 2.616 0.00 0.00 -0.441 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.909 5.804 1.853 0.00 0.00 +0.341 C ATOM 9 O LIG 1 -2.210 6.149 0.721 0.00 0.00 -0.245 OA BRANCH 8 13 ATOM 10 C LIG 1 1.460 7.373 3.965 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.331 6.952 4.667 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.768 6.440 3.978 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -0.739 6.349 2.587 0.00 0.00 +0.076 A ATOM 14 C LIG 1 0.390 6.770 1.884 0.00 0.00 +0.006 A ATOM 15 C LIG 1 1.490 7.282 2.573 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 5 16 ATOM 16 C LIG 1 -5.244 2.364 5.022 0.00 0.00 +0.242 C BRANCH 16 17 ATOM 17 O LIG 1 -4.702 1.289 5.768 0.00 0.00 -0.443 OA BRANCH 17 18 ATOM 18 C LIG 1 -4.002 1.625 6.889 0.00 0.00 +0.341 C ATOM 19 O LIG 1 -3.807 2.760 7.296 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 C LIG 1 -3.488 0.414 7.578 0.00 0.00 +0.076 A ATOM 21 C LIG 1 -3.752 -0.851 7.053 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -3.269 -1.989 7.700 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.523 -1.861 8.872 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -2.259 -0.596 9.396 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.741 0.542 8.749 0.00 0.00 +0.006 A ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 5 16 BRANCH 3 26 ATOM 26 O LIG 1 -1.704 2.333 2.905 0.00 0.00 -0.324 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.258 1.340 3.815 0.00 0.00 +0.196 C ATOM 28 C LIG 1 -0.297 0.394 3.095 0.00 0.00 +0.255 C ATOM 29 C LIG 1 1.033 1.081 2.788 0.00 0.00 +0.280 C ATOM 30 O LIG 1 1.600 1.643 3.970 0.00 0.00 -0.325 OA ATOM 31 C LIG 1 0.766 2.645 4.556 0.00 0.00 +0.183 C ATOM 32 C LIG 1 -0.570 2.034 4.992 0.00 0.00 +0.212 C BRANCH 32 33 ATOM 33 O LIG 1 -0.364 1.066 6.018 0.00 0.00 -0.218 OA ATOM 34 H LIG 1 -1.241 0.734 6.264 0.00 0.00 +0.000 HD ENDBRANCH 32 33 BRANCH 29 35 ATOM 35 O LIG 1 0.781 2.114 1.835 0.00 0.00 -0.325 OA ATOM 36 C LIG 1 1.970 2.493 1.159 0.00 0.00 +0.177 C ENDBRANCH 29 35 BRANCH 31 37 ATOM 37 C LIG 1 1.536 3.241 5.730 0.00 0.00 +0.214 C BRANCH 37 38 ATOM 38 O LIG 1 2.492 4.155 5.223 0.00 0.00 -0.218 OA ATOM 39 H LIG 1 2.969 4.521 5.987 0.00 0.00 +0.000 HD ENDBRANCH 37 38 ENDBRANCH 31 37 BRANCH 28 40 ATOM 40 O LIG 1 -0.067 -0.737 3.933 0.00 0.00 -0.441 OA BRANCH 40 41 ATOM 41 C LIG 1 -0.942 -1.768 3.792 0.00 0.00 +0.341 C ATOM 42 O LIG 1 -1.890 -1.808 3.023 0.00 0.00 -0.245 OA BRANCH 41 43 ATOM 43 C LIG 1 -0.596 -2.876 4.717 0.00 0.00 +0.076 A ATOM 44 C LIG 1 0.503 -2.757 5.568 0.00 0.00 +0.006 A ATOM 45 C LIG 1 0.829 -3.799 6.437 0.00 0.00 +0.000 A ATOM 46 C LIG 1 0.054 -4.959 6.455 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -1.045 -5.078 5.605 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -1.370 -4.036 4.736 0.00 0.00 +0.006 A ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 27 ENDBRANCH 3 26 BRANCH 6 49 ATOM 49 O LIG 1 -4.910 5.129 3.913 0.00 0.00 -0.443 OA BRANCH 49 50 ATOM 50 C LIG 1 -5.871 5.991 3.484 0.00 0.00 +0.341 C ATOM 51 O LIG 1 -6.573 5.850 2.495 0.00 0.00 -0.245 OA BRANCH 50 52 ATOM 52 C LIG 1 -5.966 7.162 4.391 0.00 0.00 +0.076 A ATOM 53 C LIG 1 -5.129 7.253 5.503 0.00 0.00 +0.006 A ATOM 54 C LIG 1 -5.219 8.354 6.355 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -6.146 9.363 6.096 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -6.983 9.272 4.984 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -6.893 8.172 4.131 0.00 0.00 +0.006 A ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 6 49 BRANCH 2 58 ATOM 58 O LIG 1 -4.386 2.600 0.458 0.00 0.00 -0.440 OA BRANCH 58 59 ATOM 59 C LIG 1 -4.059 1.983 -0.708 0.00 0.00 +0.341 C ATOM 60 O LIG 1 -2.928 1.772 -1.120 0.00 0.00 -0.245 OA BRANCH 59 61 ATOM 61 C LIG 1 -5.282 1.583 -1.448 0.00 0.00 +0.076 A ATOM 62 C LIG 1 -6.541 1.858 -0.914 0.00 0.00 +0.006 A ATOM 63 C LIG 1 -7.691 1.482 -1.609 0.00 0.00 +0.000 A ATOM 64 C LIG 1 -7.581 0.831 -2.838 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -6.322 0.556 -3.372 0.00 0.00 +0.000 A ATOM 66 C LIG 1 -5.173 0.932 -2.677 0.00 0.00 +0.006 A ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 2 58 TORSDOF 22 ENDMDL MODEL 5048 REMARK Name = DCSD004841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.813 -0.780 -1.866 0.00 0.00 +0.242 C ATOM 2 C LIG 1 -0.223 -1.866 -2.163 0.00 0.00 +0.257 C ATOM 3 C LIG 1 -0.060 -3.077 -1.235 0.00 0.00 +0.282 C ATOM 4 C LIG 1 0.108 -2.667 0.232 0.00 0.00 +0.335 C ATOM 5 O LIG 1 1.138 -1.685 0.378 0.00 0.00 -0.314 OA ATOM 6 C LIG 1 0.907 -0.491 -0.371 0.00 0.00 +0.193 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.100 -1.192 -2.320 0.00 0.00 -0.446 OA BRANCH 7 8 ATOM 8 C LIG 1 2.409 -0.858 -3.609 0.00 0.00 +0.318 C ATOM 9 O LIG 1 1.690 -0.249 -4.389 0.00 0.00 -0.250 OA ATOM 10 C LIG 1 3.784 -1.352 -3.946 0.00 0.00 +0.121 C ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 O LIG 1 -1.521 -1.302 -1.992 0.00 0.00 -0.444 OA BRANCH 11 12 ATOM 12 C LIG 1 -2.496 -1.810 -2.800 0.00 0.00 +0.318 C ATOM 13 O LIG 1 -2.355 -2.689 -3.640 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 -3.798 -1.128 -2.510 0.00 0.00 +0.121 C ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 3 15 ATOM 15 O LIG 1 1.095 -3.822 -1.618 0.00 0.00 -0.442 OA BRANCH 15 16 ATOM 16 C LIG 1 0.886 -4.794 -2.553 0.00 0.00 +0.318 C ATOM 17 O LIG 1 -0.183 -5.076 -3.078 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 2.179 -5.489 -2.857 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 3 15 BRANCH 4 19 ATOM 19 O LIG 1 -1.139 -2.223 0.758 0.00 0.00 -0.418 OA BRANCH 19 20 ATOM 20 C LIG 1 -1.139 -1.869 2.083 0.00 0.00 +0.362 C ATOM 21 O LIG 1 -0.155 -1.915 2.811 0.00 0.00 -0.246 OA BRANCH 20 22 ATOM 22 C LIG 1 -2.518 -1.420 2.519 0.00 0.00 +0.288 C ATOM 23 CL LIG 1 -3.655 -2.763 2.280 0.00 0.00 -0.072 Cl ATOM 24 CL LIG 1 -2.988 -0.007 1.549 0.00 0.00 -0.072 Cl ATOM 25 CL LIG 1 -2.483 -0.971 4.241 0.00 0.00 -0.072 Cl ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 9 ENDMDL MODEL 5049 REMARK Name = DCSD004842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.711 -3.106 2.839 0.00 0.00 +0.217 C ATOM 2 C LIG 1 -2.009 -3.100 1.484 0.00 0.00 +0.184 C ATOM 3 O LIG 1 -1.650 -1.735 1.200 0.00 0.00 -0.326 OA ATOM 4 C LIG 1 -2.092 -0.889 2.271 0.00 0.00 +0.270 C ATOM 5 C LIG 1 -3.161 -1.671 3.015 0.00 0.00 +0.240 C ENDROOT BRANCH 5 6 ATOM 6 O LIG 1 -4.411 -1.471 2.367 0.00 0.00 -0.215 OA ATOM 7 H LIG 1 -4.654 -0.542 2.509 0.00 0.00 +0.000 HD ENDBRANCH 5 6 BRANCH 1 8 ATOM 8 O LIG 1 -1.764 -3.411 3.860 0.00 0.00 -0.217 OA ATOM 9 H LIG 1 -1.495 -4.333 3.721 0.00 0.00 +0.000 HD ENDBRANCH 1 8 BRANCH 2 10 ATOM 10 C LIG 1 -2.897 -3.591 0.349 0.00 0.00 +0.214 C BRANCH 10 11 ATOM 11 O LIG 1 -2.172 -3.498 -0.876 0.00 0.00 -0.218 OA ATOM 12 H LIG 1 -1.943 -2.563 -0.989 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -3.308 -5.044 0.554 0.00 0.00 +0.217 C BRANCH 13 14 ATOM 14 O LIG 1 -4.109 -5.456 -0.548 0.00 0.00 -0.217 OA ATOM 15 H LIG 1 -4.352 -6.381 -0.385 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 2 10 BRANCH 4 16 ATOM 16 O LIG 1 -1.016 -0.598 3.156 0.00 0.00 -0.329 OA BRANCH 16 17 ATOM 17 C LIG 1 0.012 0.134 2.505 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 C LIG 1 1.141 0.429 3.486 0.00 0.00 +0.032 C BRANCH 18 19 ATOM 19 C LIG 1 2.291 1.202 2.831 0.00 0.00 +0.003 C BRANCH 19 20 ATOM 20 C LIG 1 3.421 1.462 3.829 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 4.587 2.257 3.233 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C LIG 1 5.705 2.538 4.239 0.00 0.00 +0.000 C BRANCH 22 23 ATOM 23 C LIG 1 6.866 3.344 3.646 0.00 0.00 +0.000 C BRANCH 23 24 ATOM 24 C LIG 1 8.060 3.584 4.577 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 C LIG 1 9.159 4.444 3.948 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 C LIG 1 10.311 4.756 4.909 0.00 0.00 +0.000 C BRANCH 26 27 ATOM 27 C LIG 1 11.399 5.637 4.293 0.00 0.00 +0.000 C ATOM 28 C LIG 1 12.552 5.853 5.262 0.00 0.00 +0.000 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 18 ENDMDL MODEL 5050 REMARK Name = DCSD004843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.487 3.234 3.454 0.00 0.00 +0.260 C ATOM 2 O LIG 1 -2.696 2.794 4.080 0.00 0.00 -0.324 OA ATOM 3 C LIG 1 -3.759 3.748 3.989 0.00 0.00 +0.205 C ATOM 4 C LIG 1 -3.368 5.063 4.672 0.00 0.00 +0.241 C ATOM 5 C LIG 1 -2.051 5.615 4.120 0.00 0.00 +0.236 C ATOM 6 C LIG 1 -0.977 4.523 4.109 0.00 0.00 +0.195 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 0.237 4.987 3.478 0.00 0.00 -0.195 N ATOM 8 H LIG 1 0.338 4.842 2.478 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 1.239 5.658 4.167 0.00 0.00 +0.284 C ATOM 10 O LIG 1 1.184 5.917 5.369 0.00 0.00 -0.269 OA BRANCH 9 11 ATOM 11 C LIG 1 2.418 6.050 3.287 0.00 0.00 +0.268 C ATOM 12 CL LIG 1 3.118 4.577 2.578 0.00 0.00 -0.074 Cl ATOM 13 CL LIG 1 3.616 6.910 4.279 0.00 0.00 -0.074 Cl ATOM 14 CL LIG 1 1.861 7.123 1.978 0.00 0.00 -0.074 Cl ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 1 15 ATOM 15 O LIG 1 -0.476 2.227 3.496 0.00 0.00 -0.324 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.718 1.214 2.533 0.00 0.00 +0.171 C BRANCH 16 18 ATOM 17 C LIG 1 0.162 -1.096 2.906 0.00 0.00 -0.002 C ATOM 18 C LIG 1 0.370 0.195 2.626 0.00 0.00 +0.006 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 1 15 BRANCH 3 19 ATOM 19 C LIG 1 -4.987 3.110 4.632 0.00 0.00 +0.242 C BRANCH 19 20 ATOM 20 O LIG 1 -4.692 2.834 5.989 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 -5.698 2.255 6.717 0.00 0.00 +0.318 C ATOM 22 O LIG 1 -6.809 1.962 6.297 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 -5.245 2.022 8.127 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 3 19 BRANCH 4 24 ATOM 24 O LIG 1 -4.378 6.048 4.465 0.00 0.00 -0.446 OA BRANCH 24 25 ATOM 25 C LIG 1 -4.950 6.556 5.596 0.00 0.00 +0.318 C ATOM 26 O LIG 1 -4.675 6.244 6.747 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 -5.986 7.573 5.227 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 5 28 ATOM 28 O LIG 1 -1.610 6.686 4.957 0.00 0.00 -0.446 OA BRANCH 28 29 ATOM 29 C LIG 1 -2.061 7.926 4.611 0.00 0.00 +0.318 C ATOM 30 O LIG 1 -2.793 8.194 3.668 0.00 0.00 -0.250 OA ATOM 31 C LIG 1 -1.523 8.944 5.571 0.00 0.00 +0.121 C ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 12 ENDMDL MODEL 5051 REMARK Name = DCSD004844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.288 1.776 -0.779 0.00 0.00 +0.256 C ATOM 2 O LIG 1 -0.840 2.306 -1.987 0.00 0.00 -0.326 OA ATOM 3 C LIG 1 -1.553 3.531 -1.812 0.00 0.00 +0.181 C ATOM 4 C LIG 1 -0.634 4.621 -1.246 0.00 0.00 +0.183 C ATOM 5 C LIG 1 0.025 4.148 0.061 0.00 0.00 +0.060 C ATOM 6 C LIG 1 0.685 2.768 -0.129 0.00 0.00 +0.154 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 1.897 2.849 -0.914 0.00 0.00 -0.199 N ATOM 8 H LIG 1 1.827 3.221 -1.856 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 3.142 2.488 -0.419 0.00 0.00 +0.284 C ATOM 10 O LIG 1 3.327 2.069 0.723 0.00 0.00 -0.269 OA BRANCH 9 11 ATOM 11 C LIG 1 4.266 2.665 -1.431 0.00 0.00 +0.268 C ATOM 12 CL LIG 1 3.918 1.660 -2.856 0.00 0.00 -0.074 Cl ATOM 13 CL LIG 1 5.802 2.185 -0.674 0.00 0.00 -0.074 Cl ATOM 14 CL LIG 1 4.365 4.373 -1.927 0.00 0.00 -0.074 Cl ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 4 15 ATOM 15 O LIG 1 -1.382 5.805 -0.981 0.00 0.00 -0.220 OA ATOM 16 H LIG 1 -2.049 5.569 -0.317 0.00 0.00 +0.000 HD ENDBRANCH 4 15 BRANCH 3 17 ATOM 17 C LIG 1 -2.124 3.912 -3.175 0.00 0.00 +0.214 C BRANCH 17 18 ATOM 18 O LIG 1 -2.948 2.854 -3.629 0.00 0.00 -0.218 OA ATOM 19 H LIG 1 -3.300 3.118 -4.497 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 3 17 BRANCH 5 20 ATOM 20 C LIG 1 0.997 5.193 0.622 0.00 0.00 +0.038 C BRANCH 20 21 ATOM 21 C LIG 1 1.506 4.800 1.967 0.00 0.00 +0.159 C ATOM 22 O LIG 1 0.366 4.612 2.816 0.00 0.00 -0.351 OA ATOM 23 C LIG 1 0.711 4.114 4.112 0.00 0.00 +0.159 C ATOM 24 C LIG 1 -0.595 3.886 4.868 0.00 0.00 +0.036 C ATOM 25 C LIG 1 1.637 5.096 4.843 0.00 0.00 +0.239 C ATOM 26 C LIG 1 2.864 5.410 3.984 0.00 0.00 +0.253 C ATOM 27 C LIG 1 2.450 5.842 2.577 0.00 0.00 +0.239 C BRANCH 25 28 ATOM 28 O LIG 1 2.089 4.526 6.069 0.00 0.00 -0.446 OA BRANCH 28 29 ATOM 29 C LIG 1 1.784 5.233 7.197 0.00 0.00 +0.318 C ATOM 30 O LIG 1 1.169 6.289 7.244 0.00 0.00 -0.250 OA ATOM 31 C LIG 1 2.318 4.519 8.402 0.00 0.00 +0.121 C ENDBRANCH 28 29 ENDBRANCH 25 28 BRANCH 26 32 ATOM 32 O LIG 1 3.627 6.440 4.610 0.00 0.00 -0.445 OA BRANCH 32 33 ATOM 33 C LIG 1 4.565 6.018 5.508 0.00 0.00 +0.318 C ATOM 34 O LIG 1 4.801 4.857 5.815 0.00 0.00 -0.250 OA ATOM 35 C LIG 1 5.284 7.201 6.082 0.00 0.00 +0.121 C ENDBRANCH 32 33 ENDBRANCH 26 32 BRANCH 27 36 ATOM 36 O LIG 1 3.627 5.965 1.775 0.00 0.00 -0.446 OA BRANCH 36 37 ATOM 37 C LIG 1 4.231 7.188 1.802 0.00 0.00 +0.318 C ATOM 38 O LIG 1 3.861 8.165 2.438 0.00 0.00 -0.250 OA ATOM 39 C LIG 1 5.444 7.169 0.922 0.00 0.00 +0.121 C ENDBRANCH 36 37 ENDBRANCH 27 36 ENDBRANCH 20 21 ENDBRANCH 5 20 BRANCH 1 40 ATOM 40 O LIG 1 0.372 0.529 -0.984 0.00 0.00 -0.324 OA BRANCH 40 41 ATOM 41 C LIG 1 -0.560 -0.529 -1.145 0.00 0.00 +0.171 C BRANCH 41 43 ATOM 42 C LIG 1 0.094 -2.868 -0.553 0.00 0.00 -0.002 C ATOM 43 C LIG 1 0.191 -1.802 -1.355 0.00 0.00 +0.006 C ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 16 ENDMDL MODEL 5052 REMARK Name = DCSD004845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.575 -1.077 -1.159 0.00 0.00 +0.218 C ATOM 2 C LIG 1 -0.201 -0.814 0.257 0.00 0.00 +0.204 C ATOM 3 O LIG 1 -1.128 0.155 0.814 0.00 0.00 -0.337 OA ATOM 4 C LIG 1 -0.940 0.480 2.233 0.00 0.00 +0.187 C ATOM 5 O LIG 1 0.429 0.736 2.670 0.00 0.00 -0.332 OA ATOM 6 C LIG 1 1.203 0.307 1.688 0.00 0.00 +0.170 C ATOM 7 C LIG 1 -1.546 -0.653 3.116 0.00 0.00 +0.061 C ATOM 8 C LIG 1 -1.736 1.796 2.482 0.00 0.00 +0.061 C ATOM 9 C LIG 1 1.250 -0.275 0.363 0.00 0.00 +0.194 C ATOM 10 O LIG 1 1.541 0.770 -0.571 0.00 0.00 -0.323 OA ATOM 11 C LIG 1 1.276 0.461 -1.886 0.00 0.00 +0.314 C ATOM 12 C LIG 1 0.166 -0.411 -2.202 0.00 0.00 +0.207 C ENDROOT BRANCH 12 13 ATOM 13 N LIG 1 -0.200 -0.519 -3.491 0.00 0.00 -0.194 NA ATOM 14 C LIG 1 0.354 -1.542 -4.164 0.00 0.00 +0.284 C ATOM 15 O LIG 1 1.149 -2.378 -3.731 0.00 0.00 -0.269 OA BRANCH 14 16 ATOM 16 C LIG 1 -0.121 -1.584 -5.622 0.00 0.00 +0.268 C ATOM 17 CL LIG 1 0.667 -2.934 -6.479 0.00 0.00 -0.074 Cl ATOM 18 CL LIG 1 -1.896 -1.742 -5.677 0.00 0.00 -0.074 Cl ATOM 19 CL LIG 1 0.332 -0.058 -6.442 0.00 0.00 -0.074 Cl ENDBRANCH 14 16 ENDBRANCH 12 13 BRANCH 1 20 ATOM 20 O LIG 1 -1.413 -2.133 -1.418 0.00 0.00 -0.448 OA BRANCH 20 22 ATOM 21 C LIG 1 -3.575 -2.908 -2.177 0.00 0.00 +0.121 C ATOM 22 C LIG 1 -2.626 -1.753 -1.894 0.00 0.00 +0.318 C ATOM 23 O LIG 1 -3.102 -0.658 -2.131 0.00 0.00 -0.250 OA ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 11 24 ATOM 24 O LIG 1 1.871 1.175 -2.897 0.00 0.00 -0.420 OA BRANCH 24 25 ATOM 25 C LIG 1 3.146 1.625 -2.615 0.00 0.00 +0.362 C ATOM 26 O LIG 1 3.747 1.432 -1.563 0.00 0.00 -0.246 OA BRANCH 25 27 ATOM 27 C LIG 1 3.702 2.410 -3.787 0.00 0.00 +0.288 C ATOM 28 CL LIG 1 3.782 1.341 -5.203 0.00 0.00 -0.072 Cl ATOM 29 CL LIG 1 2.637 3.798 -4.096 0.00 0.00 -0.072 Cl ATOM 30 CL LIG 1 5.337 2.994 -3.395 0.00 0.00 -0.072 Cl ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 11 24 TORSDOF 7 ENDMDL MODEL 5053 REMARK Name = DCSD004847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.220 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.241 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.270 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.326 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.183 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.214 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 8 H LIG 1 2.651 -1.555 -0.348 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.215 OA ATOM 10 H LIG 1 -0.602 -2.679 0.827 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 3 11 ATOM 11 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.326 OA ATOM 12 C LIG 1 -0.988 1.395 3.074 0.00 0.00 +0.177 C ENDBRANCH 3 11 BRANCH 6 13 ATOM 13 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 14 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 6 13 BRANCH 5 15 ATOM 15 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.214 C BRANCH 15 16 ATOM 16 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 6 ENDMDL MODEL 5054 REMARK Name = DCSD004848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.204 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.269 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.332 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.313 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.205 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.230 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.344 OA BRANCH 7 8 ATOM 8 C LIG 1 3.237 -1.454 -0.261 0.00 0.00 +0.169 C BRANCH 8 12 ATOM 9 C LIG 1 6.255 -2.894 -2.949 0.00 0.00 +0.000 A ATOM 10 C LIG 1 6.165 -1.531 -2.666 0.00 0.00 -0.000 A ATOM 11 C LIG 1 5.184 -1.063 -1.792 0.00 0.00 -0.002 A ATOM 12 C LIG 1 4.293 -1.958 -1.201 0.00 0.00 +0.007 A ATOM 13 C LIG 1 4.382 -3.321 -1.484 0.00 0.00 -0.002 A ATOM 14 C LIG 1 5.363 -3.789 -2.358 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 15 ATOM 15 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.443 OA BRANCH 15 16 ATOM 16 C LIG 1 1.061 -2.631 2.409 0.00 0.00 +0.318 C ATOM 17 O LIG 1 0.114 -3.365 2.157 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 2.092 -2.921 3.457 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 3 19 ATOM 19 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.450 OA BRANCH 19 20 ATOM 20 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.142 A ATOM 21 C LIG 1 -0.197 1.237 4.483 0.00 0.00 +0.043 A ATOM 22 C LIG 1 -0.901 1.698 5.596 0.00 0.00 +0.078 A ATOM 23 C LIG 1 -2.183 2.226 5.440 0.00 0.00 +0.290 A ATOM 24 C LIG 1 -2.760 2.293 4.172 0.00 0.00 +0.078 A ATOM 25 C LIG 1 -2.056 1.833 3.059 0.00 0.00 +0.043 A BRANCH 23 26 ATOM 26 N LIG 1 -2.900 2.694 6.572 0.00 0.00 +0.081 N ATOM 27 O LIG 1 -2.362 2.624 7.704 0.00 0.00 +0.042 OA ATOM 28 O LIG 1 -4.051 3.166 6.411 0.00 0.00 -0.576 OA ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 3 19 BRANCH 5 29 ATOM 29 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 29 30 ATOM 30 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.446 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.839 3.080 -1.427 0.00 0.00 +0.318 C ATOM 32 O LIG 1 -3.959 3.072 -2.645 0.00 0.00 -0.250 OA ATOM 33 C LIG 1 -4.795 3.760 -0.495 0.00 0.00 +0.121 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 5 29 BRANCH 6 34 ATOM 34 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.447 OA BRANCH 34 35 ATOM 35 C LIG 1 1.601 0.766 -3.193 0.00 0.00 +0.318 C ATOM 36 O LIG 1 1.495 -0.399 -3.552 0.00 0.00 -0.250 OA ATOM 37 C LIG 1 2.377 1.807 -3.940 0.00 0.00 +0.121 C ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 13 ENDMDL MODEL 5055 REMARK Name = DCSD004849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.334 -1.054 -1.730 0.00 0.00 -0.324 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.526 0.539 -3.321 0.00 0.00 +0.234 C ATOM 3 C LIG 1 -1.137 -0.480 -2.248 0.00 0.00 +0.191 C ATOM 4 C LIG 1 -0.337 0.192 -1.128 0.00 0.00 +0.193 C ATOM 5 O LIG 1 0.809 0.848 -1.672 0.00 0.00 -0.315 OA ATOM 6 C LIG 1 0.466 1.901 -2.573 0.00 0.00 +0.324 C ATOM 7 C LIG 1 -0.318 1.362 -3.772 0.00 0.00 +0.299 C BRANCH 7 8 ATOM 8 N LIG 1 0.567 0.492 -4.561 0.00 0.00 +0.098 NA ATOM 9 N LIG 1 0.753 0.849 -5.735 0.00 0.00 -0.014 NA ATOM 10 N LIG 1 0.946 1.198 -6.911 0.00 0.00 -0.328 NA ATOM 11 H LIG 1 0.439 2.061 -7.135 0.00 0.00 +0.000 HD ENDBRANCH 7 8 BRANCH 6 12 ATOM 12 O LIG 1 1.658 2.514 -3.064 0.00 0.00 -0.422 OA BRANCH 12 13 ATOM 13 C LIG 1 2.258 3.401 -2.217 0.00 0.00 +0.319 C ATOM 14 O LIG 1 1.871 3.708 -1.098 0.00 0.00 -0.250 OA ATOM 15 C LIG 1 3.490 3.960 -2.862 0.00 0.00 +0.121 C ENDBRANCH 12 13 ENDBRANCH 6 12 BRANCH 4 16 ATOM 16 C LIG 1 0.166 -0.813 -0.096 0.00 0.00 +0.240 C BRANCH 16 17 ATOM 17 O LIG 1 0.995 -1.755 -0.751 0.00 0.00 -0.446 OA BRANCH 17 18 ATOM 18 C LIG 1 1.533 -2.735 0.041 0.00 0.00 +0.318 C ATOM 19 O LIG 1 1.359 -2.859 1.246 0.00 0.00 -0.250 OA ATOM 20 C LIG 1 2.382 -3.655 -0.783 0.00 0.00 +0.121 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 BRANCH 2 21 ATOM 21 O LIG 1 -2.049 -0.156 -4.455 0.00 0.00 -0.447 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.995 0.517 -5.172 0.00 0.00 +0.318 C ATOM 23 O LIG 1 -3.425 1.637 -4.933 0.00 0.00 -0.250 OA ATOM 24 C LIG 1 -3.449 -0.328 -6.324 0.00 0.00 +0.121 C ENDBRANCH 21 22 ENDBRANCH 2 21 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 C LIG 1 -2.389 -2.451 -1.980 0.00 0.00 +0.281 C ATOM 26 O LIG 1 -2.338 -2.691 -3.385 0.00 0.00 -0.323 OA ATOM 27 C LIG 1 -2.379 -4.083 -3.704 0.00 0.00 +0.205 C ATOM 28 C LIG 1 -3.700 -4.698 -3.231 0.00 0.00 +0.243 C ATOM 29 C LIG 1 -3.905 -4.453 -1.735 0.00 0.00 +0.256 C ATOM 30 C LIG 1 -3.692 -2.981 -1.383 0.00 0.00 +0.268 C BRANCH 28 31 ATOM 31 O LIG 1 -3.702 -6.106 -3.452 0.00 0.00 -0.446 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.927 -6.670 -3.665 0.00 0.00 +0.318 C ATOM 33 O LIG 1 -6.000 -6.082 -3.681 0.00 0.00 -0.250 OA ATOM 34 C LIG 1 -4.775 -8.145 -3.882 0.00 0.00 +0.121 C ENDBRANCH 31 32 ENDBRANCH 28 31 BRANCH 29 35 ATOM 35 O LIG 1 -2.966 -5.250 -1.012 0.00 0.00 -0.444 OA BRANCH 35 36 ATOM 36 C LIG 1 -3.380 -5.680 0.215 0.00 0.00 +0.318 C ATOM 37 O LIG 1 -4.462 -5.447 0.737 0.00 0.00 -0.250 OA ATOM 38 C LIG 1 -2.299 -6.499 0.853 0.00 0.00 +0.121 C ENDBRANCH 35 36 ENDBRANCH 29 35 BRANCH 30 39 ATOM 39 O LIG 1 -4.792 -2.232 -1.897 0.00 0.00 -0.443 OA BRANCH 39 40 ATOM 40 C LIG 1 -5.868 -2.116 -1.065 0.00 0.00 +0.318 C ATOM 41 O LIG 1 -5.967 -2.588 0.060 0.00 0.00 -0.250 OA ATOM 42 C LIG 1 -6.939 -1.309 -1.733 0.00 0.00 +0.121 C ENDBRANCH 39 40 ENDBRANCH 30 39 BRANCH 27 43 ATOM 43 C LIG 1 -2.197 -4.204 -5.215 0.00 0.00 +0.242 C BRANCH 43 44 ATOM 44 O LIG 1 -0.964 -3.605 -5.569 0.00 0.00 -0.446 OA BRANCH 44 45 ATOM 45 C LIG 1 -0.646 -3.628 -6.901 0.00 0.00 +0.318 C ATOM 46 O LIG 1 -1.328 -4.114 -7.793 0.00 0.00 -0.250 OA ATOM 47 C LIG 1 0.678 -2.962 -7.126 0.00 0.00 +0.121 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 27 43 ENDBRANCH 1 25 TORSDOF 19 ENDMDL MODEL 5056 REMARK Name = DCSD004850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.076 1.231 0.481 0.00 0.00 +0.223 C ATOM 2 C LIG 1 -0.072 0.949 -0.553 0.00 0.00 +0.228 C ATOM 3 O LIG 1 -0.413 -0.217 -1.300 0.00 0.00 -0.335 OA ATOM 4 C LIG 1 0.760 -1.046 -1.319 0.00 0.00 +0.189 C ATOM 5 O LIG 1 1.747 -0.508 -0.426 0.00 0.00 -0.316 OA ATOM 6 C LIG 1 1.341 -1.062 -2.753 0.00 0.00 +0.061 C ATOM 7 C LIG 1 0.375 -2.471 -0.855 0.00 0.00 +0.061 C ATOM 8 C LIG 1 1.109 0.542 0.299 0.00 0.00 +0.287 C ATOM 9 O LIG 1 0.614 0.094 1.581 0.00 0.00 -0.332 OA ATOM 10 C LIG 1 -0.651 0.648 1.706 0.00 0.00 +0.189 C ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 -1.334 0.421 2.937 0.00 0.00 +0.178 C ATOM 12 O LIG 1 -2.676 0.719 3.083 0.00 0.00 -0.332 OA ATOM 13 C LIG 1 -2.955 0.267 4.468 0.00 0.00 +0.188 C ATOM 14 O LIG 1 -1.755 -0.299 5.108 0.00 0.00 -0.332 OA ATOM 15 C LIG 1 -4.060 -0.827 4.419 0.00 0.00 +0.061 C ATOM 16 C LIG 1 -3.433 1.492 5.299 0.00 0.00 +0.061 C ATOM 17 C LIG 1 -0.900 -0.148 4.116 0.00 0.00 +0.177 C ENDBRANCH 10 11 BRANCH 1 18 ATOM 18 O LIG 1 -2.399 1.418 0.203 0.00 0.00 -0.447 OA BRANCH 18 20 ATOM 19 C LIG 1 -4.096 2.577 -1.085 0.00 0.00 +0.121 C ATOM 20 C LIG 1 -2.626 2.345 -0.767 0.00 0.00 +0.318 C ATOM 21 O LIG 1 -1.868 3.032 -1.426 0.00 0.00 -0.250 OA ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 3 ENDMDL MODEL 5057 REMARK Name = DCSD004852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.294 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.322 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.205 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.243 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.256 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.269 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -1.446 -1.056 2.238 0.00 0.00 -0.252 OA BRANCH 7 9 ATOM 8 C LIG 1 -2.748 0.340 3.897 0.00 0.00 +0.018 C ATOM 9 C LIG 1 -2.130 -0.322 3.110 0.00 0.00 +0.071 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 10 ATOM 10 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 10 11 ATOM 11 O LIG 1 -2.449 0.746 -2.214 0.00 0.00 -0.446 OA BRANCH 11 12 ATOM 12 C LIG 1 -3.405 1.114 -3.124 0.00 0.00 +0.318 C ATOM 13 O LIG 1 -3.779 2.257 -3.348 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 -3.943 -0.098 -3.824 0.00 0.00 +0.121 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 3 10 BRANCH 4 15 ATOM 15 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.446 OA BRANCH 15 16 ATOM 16 C LIG 1 1.601 0.766 -3.193 0.00 0.00 +0.318 C ATOM 17 O LIG 1 1.495 -0.399 -3.552 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 2.377 1.807 -3.940 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 4 15 BRANCH 5 19 ATOM 19 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.444 OA BRANCH 19 20 ATOM 20 C LIG 1 3.344 0.670 0.192 0.00 0.00 +0.318 C ATOM 21 O LIG 1 3.932 -0.173 -0.471 0.00 0.00 -0.250 OA ATOM 22 C LIG 1 4.025 1.782 0.931 0.00 0.00 +0.121 C ENDBRANCH 19 20 ENDBRANCH 5 19 BRANCH 6 23 ATOM 23 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.443 OA BRANCH 23 24 ATOM 24 C LIG 1 1.982 -2.635 1.592 0.00 0.00 +0.318 C ATOM 25 O LIG 1 1.844 -3.372 0.625 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 2.898 -2.924 2.743 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 6 23 TORSDOF 11 ENDMDL MODEL 5058 REMARK Name = DCSD004853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.178 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.326 OA ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.266 C ATOM 4 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.201 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.177 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.175 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.326 OA ATOM 8 C LIG 1 -0.988 1.395 3.074 0.00 0.00 +0.177 C ENDBRANCH 3 7 BRANCH 1 9 ATOM 9 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.193 C BRANCH 9 10 ATOM 10 O LIG 1 -2.449 0.746 -2.214 0.00 0.00 -0.281 OA BRANCH 10 12 ATOM 11 C LIG 1 -4.175 1.662 -3.826 0.00 0.00 +0.018 C ATOM 12 C LIG 1 -3.357 1.229 -3.062 0.00 0.00 +0.069 C ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 4 13 ATOM 13 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.344 OA BRANCH 13 14 ATOM 14 C LIG 1 -0.450 -3.196 1.091 0.00 0.00 +0.169 C BRANCH 14 15 ATOM 15 C LIG 1 -1.027 -4.382 0.375 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -0.188 -5.406 -0.066 0.00 0.00 -0.002 A ATOM 17 C LIG 1 -0.724 -6.508 -0.733 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -2.098 -6.586 -0.958 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -2.936 -5.562 -0.517 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -2.401 -4.460 0.149 0.00 0.00 -0.002 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 4 13 BRANCH 5 21 ATOM 21 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.346 OA BRANCH 21 22 ATOM 22 C LIG 1 3.172 0.205 0.948 0.00 0.00 +0.169 C BRANCH 22 23 ATOM 23 C LIG 1 3.947 1.300 1.619 0.00 0.00 +0.007 A ATOM 24 C LIG 1 3.711 1.599 2.961 0.00 0.00 -0.002 A ATOM 25 C LIG 1 4.431 2.617 3.586 0.00 0.00 -0.000 A ATOM 26 C LIG 1 5.388 3.336 2.869 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.624 3.037 1.528 0.00 0.00 -0.000 A ATOM 28 C LIG 1 4.904 2.019 0.903 0.00 0.00 -0.002 A ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 5 21 BRANCH 6 29 ATOM 29 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.346 OA BRANCH 29 30 ATOM 30 C LIG 1 1.718 0.620 -3.110 0.00 0.00 +0.169 C BRANCH 30 31 ATOM 31 C LIG 1 2.511 1.598 -3.926 0.00 0.00 +0.007 A ATOM 32 C LIG 1 3.830 1.889 -3.576 0.00 0.00 -0.002 A ATOM 33 C LIG 1 4.568 2.798 -4.334 0.00 0.00 -0.000 A ATOM 34 C LIG 1 3.987 3.417 -5.441 0.00 0.00 +0.000 A ATOM 35 C LIG 1 2.668 3.127 -5.790 0.00 0.00 -0.000 A ATOM 36 C LIG 1 1.931 2.217 -5.032 0.00 0.00 -0.002 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 TORSDOF 13 ENDMDL MODEL 5059 REMARK Name = DCSD004854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.155 2.917 -2.386 0.00 0.00 +0.077 S ATOM 2 O LIG 1 1.815 4.203 -2.509 0.00 0.00 -0.152 OA ATOM 3 O LIG 1 -0.241 2.848 -2.000 0.00 0.00 -0.152 OA ENDROOT BRANCH 1 9 ATOM 4 C LIG 1 4.181 1.492 -0.112 0.00 0.00 -0.003 A ATOM 5 C LIG 1 3.564 0.469 0.609 0.00 0.00 -0.022 A ATOM 6 C LIG 1 4.353 -0.333 1.589 0.00 0.00 +0.031 C ATOM 7 C LIG 1 2.211 0.195 0.412 0.00 0.00 -0.003 A ATOM 8 C LIG 1 1.474 0.944 -0.505 0.00 0.00 +0.020 A ATOM 9 C LIG 1 2.090 1.967 -1.226 0.00 0.00 +0.123 A ATOM 10 C LIG 1 3.444 2.241 -1.029 0.00 0.00 +0.020 A ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 N LIG 1 1.375 2.004 -3.826 0.00 0.00 -0.065 NA ATOM 12 H LIG 1 2.146 2.304 -4.457 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 0.948 0.630 -3.908 0.00 0.00 +0.229 C BRANCH 13 14 ATOM 14 C LIG 1 2.119 -0.321 -4.111 0.00 0.00 +0.338 C ATOM 15 O LIG 1 3.270 0.071 -4.274 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 1.730 -1.627 -4.097 0.00 0.00 -0.443 OA ATOM 17 C LIG 1 2.772 -2.589 -4.291 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 13 14 BRANCH 13 18 ATOM 18 C LIG 1 -0.102 0.451 -4.999 0.00 0.00 +0.213 C BRANCH 18 19 ATOM 19 O LIG 1 0.471 0.704 -6.277 0.00 0.00 -0.218 OA ATOM 20 H LIG 1 -0.236 0.577 -6.929 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 7 ENDMDL MODEL 5060 REMARK Name = DCSD004855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N PHE A 1 -3.396 -7.823 0.616 0.00 0.00 -0.159 N ATOM 2 H PHE A 1 -3.783 -7.324 1.411 0.00 0.00 +0.000 HD ATOM 3 C UNK A 0 -2.108 -7.523 0.223 0.00 0.00 +0.422 C ATOM 4 O UNK A 0 -1.506 -8.037 -0.714 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 CA PHE A 1 -4.225 -8.808 -0.040 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 C PHE A 1 -5.042 -9.404 1.114 0.00 0.00 +0.385 C ATOM 7 OXT PHE A 1 -4.828 -10.620 1.380 0.00 0.00 -0.244 OA ATOM 8 O PHE A 1 -5.846 -8.595 1.661 0.00 0.00 -0.244 OA ENDBRANCH 5 6 BRANCH 5 9 ATOM 9 CB PHE A 1 -5.016 -8.125 -1.157 0.00 0.00 +0.060 C BRANCH 9 13 ATOM 10 CZ PHE A 1 -7.480 -10.860 -3.364 0.00 0.00 +0.000 A ATOM 11 CE2 PHE A 1 -7.990 -10.214 -2.237 0.00 0.00 -0.000 A ATOM 12 CD2 PHE A 1 -7.189 -9.326 -1.520 0.00 0.00 -0.004 A ATOM 13 CG PHE A 1 -5.878 -9.082 -1.930 0.00 0.00 -0.020 A ATOM 14 CD1 PHE A 1 -5.368 -9.727 -3.057 0.00 0.00 -0.004 A ATOM 15 CE1 PHE A 1 -6.169 -10.616 -3.774 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 16 ATOM 16 O UNK A 0 -1.578 -6.551 1.035 0.00 0.00 -0.433 OA BRANCH 16 17 ATOM 17 C UNK A 0 -0.253 -6.141 0.746 0.00 0.00 +0.219 C BRANCH 17 18 ATOM 18 C UNK A 0 0.154 -5.067 1.747 0.00 0.00 +0.088 C ATOM 19 C UNK A 0 -0.821 -3.898 1.783 0.00 0.00 -0.015 A ATOM 20 C UNK A 0 -1.349 -3.737 3.084 0.00 0.00 -0.004 A ATOM 21 C UNK A 0 -0.785 -4.753 3.946 0.00 0.00 -0.004 A ATOM 22 C UNK A 0 -0.989 -5.008 5.292 0.00 0.00 -0.000 A ATOM 23 C UNK A 0 -0.297 -6.073 5.878 0.00 0.00 +0.000 A ATOM 24 C UNK A 0 0.583 -6.864 5.122 0.00 0.00 -0.000 A ATOM 25 C UNK A 0 0.789 -6.608 3.765 0.00 0.00 -0.004 A ATOM 26 C UNK A 0 -2.255 -2.725 3.357 0.00 0.00 -0.000 A ATOM 27 C UNK A 0 -2.629 -1.871 2.316 0.00 0.00 +0.000 A ATOM 28 C UNK A 0 -2.099 -2.032 1.025 0.00 0.00 -0.000 A ATOM 29 C UNK A 0 -1.185 -3.050 0.750 0.00 0.00 -0.004 A ATOM 30 C UNK A 0 0.098 -5.555 3.188 0.00 0.00 -0.015 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 7 ENDMDL MODEL 5061 REMARK Name = DCSD004856 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.855 -0.544 0.423 0.00 0.00 +0.180 C ATOM 2 O LIG 1 1.604 -1.158 -0.620 0.00 0.00 -0.326 OA ATOM 3 C LIG 1 0.829 -2.099 -1.360 0.00 0.00 +0.270 C ATOM 4 C LIG 1 0.351 -3.231 -0.451 0.00 0.00 +0.241 C ATOM 5 C LIG 1 -0.386 -2.693 0.776 0.00 0.00 +0.220 C ATOM 6 C LIG 1 0.411 -1.577 1.448 0.00 0.00 +0.214 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 1.625 -2.673 -2.396 0.00 0.00 -0.326 OA ATOM 8 C LIG 1 1.727 -1.801 -3.511 0.00 0.00 +0.177 C ENDBRANCH 3 7 BRANCH 4 9 ATOM 9 O LIG 1 -0.530 -4.072 -1.196 0.00 0.00 -0.215 OA ATOM 10 H LIG 1 -1.282 -3.519 -1.455 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 5 11 ATOM 11 O LIG 1 -0.564 -3.773 1.694 0.00 0.00 -0.217 OA ATOM 12 H LIG 1 0.324 -4.077 1.933 0.00 0.00 +0.000 HD ENDBRANCH 5 11 BRANCH 6 13 ATOM 13 O LIG 1 -0.388 -0.923 2.428 0.00 0.00 -0.218 OA ATOM 14 H LIG 1 0.171 -0.240 2.832 0.00 0.00 +0.000 HD ENDBRANCH 6 13 TORSDOF 4 ENDMDL MODEL 5062 REMARK Name = DCSD004857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -9.584 -3.683 -1.901 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -9.433 -2.760 -3.103 0.00 0.00 +0.030 C ATOM 3 C LIG 1 -8.169 -2.570 -3.750 0.00 0.00 +0.145 C ATOM 4 O LIG 1 -7.574 -2.355 -4.935 0.00 0.00 -0.334 OA ATOM 5 C LIG 1 -8.623 -2.325 -6.002 0.00 0.00 +0.186 C ATOM 6 O LIG 1 -8.391 -3.377 -6.954 0.00 0.00 -0.343 OA ATOM 7 C LIG 1 -7.618 -2.863 -8.037 0.00 0.00 +0.134 C ATOM 8 C LIG 1 -7.789 -1.311 -8.076 0.00 0.00 +0.039 C ATOM 9 C LIG 1 -6.351 -0.698 -8.314 0.00 0.00 -0.001 C ATOM 10 C LIG 1 -5.394 -1.846 -7.817 0.00 0.00 +0.002 C ATOM 11 C LIG 1 -4.346 -1.600 -6.816 0.00 0.00 +0.005 C ATOM 12 C LIG 1 -4.131 -0.280 -6.117 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -3.062 -0.078 -5.026 0.00 0.00 +0.015 C ATOM 14 C LIG 1 -2.419 -1.504 -4.486 0.00 0.00 -0.047 C ATOM 15 C LIG 1 -2.467 -1.672 -3.053 0.00 0.00 +0.051 C ATOM 16 C LIG 1 -3.049 -0.942 -1.967 0.00 0.00 +0.122 C ATOM 17 C LIG 1 -3.682 0.232 -2.466 0.00 0.00 +0.030 C ATOM 18 C LIG 1 -2.686 -2.539 -5.228 0.00 0.00 -0.035 C ATOM 19 C LIG 1 -3.660 0.542 -3.805 0.00 0.00 +0.006 C ATOM 20 C LIG 1 -1.887 0.759 -5.606 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -5.065 0.693 -6.560 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -3.540 -2.635 -6.279 0.00 0.00 +0.025 C ATOM 23 C LIG 1 -6.023 0.483 -7.505 0.00 0.00 -0.000 C ATOM 24 C LIG 1 -6.085 -0.465 -9.829 0.00 0.00 -0.000 C ATOM 25 C LIG 1 -6.190 -3.011 -7.798 0.00 0.00 +0.023 C ATOM 26 C LIG 1 -8.472 -1.038 -6.760 0.00 0.00 +0.050 C ATOM 27 C LIG 1 -9.085 0.329 -6.354 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -9.991 -2.496 -5.426 0.00 0.00 +0.056 C ATOM 29 C LIG 1 -10.415 -2.702 -4.135 0.00 0.00 +0.007 C ENDROOT BRANCH 16 30 ATOM 30 O LIG 1 -2.624 -1.053 -0.674 0.00 0.00 -0.331 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.417 -2.315 -0.169 0.00 0.00 +0.269 C ATOM 32 O LIG 1 -3.055 -3.409 -0.744 0.00 0.00 -0.328 OA ATOM 33 C LIG 1 -2.872 -4.712 -0.280 0.00 0.00 +0.151 C ATOM 34 C LIG 1 -2.035 -4.936 0.888 0.00 0.00 +0.212 C ATOM 35 O LIG 1 -1.718 -6.120 1.169 0.00 0.00 -0.218 OA ATOM 36 C LIG 1 -1.392 -3.821 1.573 0.00 0.00 +0.220 C ATOM 37 O LIG 1 -0.998 -3.948 2.763 0.00 0.00 -0.217 OA ATOM 38 C LIG 1 -3.660 -5.785 -1.059 0.00 0.00 +0.035 C ATOM 39 C LIG 1 -1.579 -2.497 0.998 0.00 0.00 +0.241 C ATOM 40 O LIG 1 -0.866 -1.532 1.370 0.00 0.00 -0.215 OA ENDBRANCH 30 31 ENDBRANCH 16 30 TORSDOF 2 ENDMDL MODEL 5063 REMARK Name = DCSD004858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.050 -0.580 -0.076 0.00 0.00 +0.049 C ATOM 2 C LIG 1 3.374 -0.595 0.620 0.00 0.00 +0.211 C ATOM 3 C LIG 1 3.248 -0.088 2.062 0.00 0.00 +0.229 C ATOM 4 C LIG 1 2.259 1.089 2.137 0.00 0.00 +0.232 C ATOM 5 O LIG 1 0.961 0.752 1.613 0.00 0.00 -0.471 OA ATOM 6 C LIG 1 0.982 0.031 0.450 0.00 0.00 +0.170 C ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 4.258 0.242 -0.118 0.00 0.00 -0.215 OA ATOM 8 H LIG 1 4.317 -0.134 -1.011 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 3 9 ATOM 9 O LIG 1 2.784 -1.149 2.897 0.00 0.00 -0.216 OA ATOM 10 H LIG 1 3.444 -1.856 2.833 0.00 0.00 +0.000 HD ENDBRANCH 3 9 BRANCH 4 11 ATOM 11 C LIG 1 2.052 1.574 3.568 0.00 0.00 +0.228 C BRANCH 11 12 ATOM 12 O LIG 1 1.544 2.896 3.527 0.00 0.00 -0.216 OA ATOM 13 H LIG 1 1.421 3.183 4.448 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 4 11 TORSDOF 4 ENDMDL MODEL 5064 REMARK Name = DCSD004859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -8.029 10.123 5.917 0.00 0.00 +0.256 C ATOM 2 C LIG 1 -7.105 9.727 7.068 0.00 0.00 +0.268 C ATOM 3 C LIG 1 -5.978 8.814 6.586 0.00 0.00 +0.281 C ATOM 4 O LIG 1 -5.275 9.405 5.495 0.00 0.00 -0.323 OA ATOM 5 C LIG 1 -6.112 9.629 4.360 0.00 0.00 +0.205 C ATOM 6 C LIG 1 -7.230 10.616 4.711 0.00 0.00 +0.243 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -6.564 7.580 6.172 0.00 0.00 -0.323 OA BRANCH 7 8 ATOM 8 C LIG 1 -6.067 6.491 6.934 0.00 0.00 +0.205 C ATOM 9 C LIG 1 -4.824 5.925 6.250 0.00 0.00 +0.256 C ATOM 10 C LIG 1 -4.414 4.586 6.863 0.00 0.00 +0.280 C ATOM 11 O LIG 1 -5.506 3.670 6.862 0.00 0.00 -0.323 OA ATOM 12 C LIG 1 -6.613 4.134 7.636 0.00 0.00 +0.204 C ATOM 13 C LIG 1 -7.168 5.434 7.044 0.00 0.00 +0.231 C BRANCH 12 14 ATOM 14 C LIG 1 -7.653 3.018 7.649 0.00 0.00 +0.242 C BRANCH 14 15 ATOM 15 O LIG 1 -8.071 2.776 6.319 0.00 0.00 -0.443 OA BRANCH 15 16 ATOM 16 C LIG 1 -9.350 2.330 6.159 0.00 0.00 +0.341 C ATOM 17 O LIG 1 -10.153 2.127 7.057 0.00 0.00 -0.245 OA BRANCH 16 18 ATOM 18 C LIG 1 -9.662 2.114 4.723 0.00 0.00 +0.076 A ATOM 19 C LIG 1 -8.693 2.368 3.753 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -8.987 2.165 2.404 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -10.249 1.708 2.026 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -11.218 1.453 2.997 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -10.925 1.657 4.345 0.00 0.00 +0.006 A ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 12 14 BRANCH 13 24 ATOM 24 O LIG 1 -8.203 5.957 7.872 0.00 0.00 -0.444 OA BRANCH 24 25 ATOM 25 C LIG 1 -9.417 6.113 7.279 0.00 0.00 +0.341 C ATOM 26 O LIG 1 -9.691 5.848 6.119 0.00 0.00 -0.245 OA BRANCH 25 27 ATOM 27 C LIG 1 -10.402 6.664 8.243 0.00 0.00 +0.076 A ATOM 28 C LIG 1 -9.976 7.500 9.275 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -10.902 8.018 10.181 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -12.255 7.699 10.055 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -12.681 6.863 9.023 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -11.755 6.345 8.117 0.00 0.00 +0.006 A ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 13 24 BRANCH 10 33 ATOM 33 O LIG 1 -3.991 4.832 8.204 0.00 0.00 -0.323 OA BRANCH 33 34 ATOM 34 C LIG 1 -3.183 3.773 8.692 0.00 0.00 +0.171 C BRANCH 34 35 ATOM 35 C LIG 1 -2.775 4.088 10.093 0.00 0.00 +0.006 C ATOM 36 C LIG 1 -3.070 3.320 11.148 0.00 0.00 -0.002 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 10 33 BRANCH 9 37 ATOM 37 O LIG 1 -3.761 6.864 6.401 0.00 0.00 -0.441 OA BRANCH 37 38 ATOM 38 C LIG 1 -2.856 6.904 5.388 0.00 0.00 +0.341 C ATOM 39 O LIG 1 -2.873 6.217 4.378 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 C LIG 1 -1.805 7.916 5.666 0.00 0.00 +0.076 A ATOM 41 C LIG 1 -1.851 8.664 6.843 0.00 0.00 +0.006 A ATOM 42 C LIG 1 -0.865 9.614 7.104 0.00 0.00 +0.000 A ATOM 43 C LIG 1 0.168 9.817 6.189 0.00 0.00 +0.000 A ATOM 44 C LIG 1 0.214 9.070 5.013 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -0.773 8.119 4.751 0.00 0.00 +0.006 A ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 9 37 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 46 ATOM 46 O LIG 1 -8.795 8.984 5.519 0.00 0.00 -0.441 OA BRANCH 46 47 ATOM 47 C LIG 1 -10.143 9.112 5.625 0.00 0.00 +0.341 C ATOM 48 O LIG 1 -10.746 10.096 6.025 0.00 0.00 -0.245 OA BRANCH 47 52 ATOM 49 C LIG 1 -12.092 5.527 4.353 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -10.869 5.893 3.791 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -10.233 7.063 4.206 0.00 0.00 +0.006 A ATOM 52 C LIG 1 -10.820 7.867 5.183 0.00 0.00 +0.076 A ATOM 53 C LIG 1 -12.043 7.501 5.745 0.00 0.00 +0.006 A ATOM 54 C LIG 1 -12.680 6.331 5.330 0.00 0.00 +0.000 A ENDBRANCH 47 52 ENDBRANCH 46 47 ENDBRANCH 1 46 BRANCH 5 55 ATOM 55 C LIG 1 -5.218 10.146 3.237 0.00 0.00 +0.242 C BRANCH 55 56 ATOM 56 O LIG 1 -4.528 9.048 2.669 0.00 0.00 -0.443 OA BRANCH 56 57 ATOM 57 C LIG 1 -3.677 9.336 1.641 0.00 0.00 +0.341 C ATOM 58 O LIG 1 -3.467 10.446 1.179 0.00 0.00 -0.245 OA BRANCH 57 59 ATOM 59 C LIG 1 -3.020 8.105 1.135 0.00 0.00 +0.076 A ATOM 60 C LIG 1 -3.681 6.879 1.210 0.00 0.00 +0.006 A ATOM 61 C LIG 1 -3.063 5.723 0.735 0.00 0.00 +0.000 A ATOM 62 C LIG 1 -1.784 5.792 0.184 0.00 0.00 +0.000 A ATOM 63 C LIG 1 -1.122 7.017 0.108 0.00 0.00 +0.000 A ATOM 64 C LIG 1 -1.740 8.174 0.584 0.00 0.00 +0.006 A ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 5 55 BRANCH 2 65 ATOM 65 O LIG 1 -6.548 10.917 7.625 0.00 0.00 -0.440 OA BRANCH 65 66 ATOM 66 C LIG 1 -6.279 10.879 8.957 0.00 0.00 +0.341 C ATOM 67 O LIG 1 -6.469 9.931 9.704 0.00 0.00 -0.245 OA BRANCH 66 68 ATOM 68 C LIG 1 -5.708 12.171 9.412 0.00 0.00 +0.076 A ATOM 69 C LIG 1 -5.520 13.210 8.500 0.00 0.00 +0.006 A ATOM 70 C LIG 1 -4.983 14.425 8.927 0.00 0.00 +0.000 A ATOM 71 C LIG 1 -4.635 14.601 10.266 0.00 0.00 +0.000 A ATOM 72 C LIG 1 -4.823 13.562 11.178 0.00 0.00 +0.000 A ATOM 73 C LIG 1 -5.359 12.348 10.751 0.00 0.00 +0.006 A ENDBRANCH 66 68 ENDBRANCH 65 66 ENDBRANCH 2 65 BRANCH 6 74 ATOM 74 O LIG 1 -8.128 10.762 3.614 0.00 0.00 -0.443 OA BRANCH 74 75 ATOM 75 C LIG 1 -8.758 11.963 3.517 0.00 0.00 +0.341 C ATOM 76 O LIG 1 -8.622 12.911 4.275 0.00 0.00 -0.245 OA BRANCH 75 77 ATOM 77 C LIG 1 -9.663 11.985 2.340 0.00 0.00 +0.076 A ATOM 78 C LIG 1 -10.260 10.805 1.896 0.00 0.00 +0.006 A ATOM 79 C LIG 1 -11.110 10.826 0.790 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -11.363 12.028 0.128 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -10.765 13.208 0.571 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -9.916 13.187 1.677 0.00 0.00 +0.006 A ENDBRANCH 75 77 ENDBRANCH 74 75 ENDBRANCH 6 74 TORSDOF 28 ENDMDL MODEL 5065 REMARK Name = DCSD004861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.016 0.476 0.728 0.00 0.00 +0.246 C ATOM 2 C LIG 1 2.482 1.782 1.366 0.00 0.00 +0.206 C ATOM 3 O LIG 1 1.319 2.618 1.517 0.00 0.00 -0.312 OA ATOM 4 C LIG 1 0.167 1.934 1.004 0.00 0.00 +0.335 C ATOM 5 C LIG 1 0.694 0.843 0.087 0.00 0.00 +0.281 C ENDROOT BRANCH 1 6 ATOM 6 O LIG 1 1.771 -0.488 1.750 0.00 0.00 -0.443 OA BRANCH 6 7 ATOM 7 C LIG 1 1.894 -1.791 1.380 0.00 0.00 +0.341 C ATOM 8 O LIG 1 2.191 -2.199 0.268 0.00 0.00 -0.245 OA BRANCH 7 12 ATOM 9 C LIG 1 1.086 -4.377 4.686 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.628 -3.111 4.907 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.891 -2.267 3.829 0.00 0.00 +0.006 A ATOM 12 C LIG 1 1.613 -2.689 2.529 0.00 0.00 +0.076 A ATOM 13 C LIG 1 1.071 -3.955 2.308 0.00 0.00 +0.006 A ATOM 14 C LIG 1 0.808 -4.799 3.386 0.00 0.00 +0.000 A ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 4 15 ATOM 15 O LIG 1 -0.578 1.343 2.062 0.00 0.00 -0.418 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.889 1.042 1.784 0.00 0.00 +0.362 C ATOM 17 O LIG 1 -2.429 1.251 0.704 0.00 0.00 -0.246 OA BRANCH 16 18 ATOM 18 C LIG 1 -2.570 0.423 2.986 0.00 0.00 +0.288 C ATOM 19 CL LIG 1 -2.520 1.586 4.328 0.00 0.00 -0.072 Cl ATOM 20 CL LIG 1 -1.718 -1.077 3.411 0.00 0.00 -0.072 Cl ATOM 21 CL LIG 1 -4.263 0.050 2.588 0.00 0.00 -0.072 Cl ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 4 15 BRANCH 2 22 ATOM 22 C LIG 1 3.489 2.539 0.511 0.00 0.00 +0.242 C BRANCH 22 23 ATOM 23 O LIG 1 4.630 1.720 0.324 0.00 0.00 -0.443 OA BRANCH 23 24 ATOM 24 C LIG 1 5.637 2.253 -0.426 0.00 0.00 +0.341 C ATOM 25 O LIG 1 5.635 3.360 -0.942 0.00 0.00 -0.245 OA BRANCH 24 26 ATOM 26 C LIG 1 6.769 1.300 -0.548 0.00 0.00 +0.076 A ATOM 27 C LIG 1 6.699 0.051 0.070 0.00 0.00 +0.006 A ATOM 28 C LIG 1 7.763 -0.844 -0.045 0.00 0.00 +0.000 A ATOM 29 C LIG 1 8.896 -0.490 -0.776 0.00 0.00 +0.000 A ATOM 30 C LIG 1 8.966 0.758 -1.394 0.00 0.00 +0.000 A ATOM 31 C LIG 1 7.903 1.653 -1.280 0.00 0.00 +0.006 A ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 2 22 BRANCH 5 32 ATOM 32 O LIG 1 0.917 1.395 -1.204 0.00 0.00 -0.439 OA BRANCH 32 33 ATOM 33 C LIG 1 0.837 0.526 -2.249 0.00 0.00 +0.341 C ATOM 34 O LIG 1 0.595 -0.668 -2.171 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 C LIG 1 1.090 1.224 -3.535 0.00 0.00 +0.076 A ATOM 36 C LIG 1 1.361 2.592 -3.545 0.00 0.00 +0.006 A ATOM 37 C LIG 1 1.598 3.248 -4.753 0.00 0.00 +0.000 A ATOM 38 C LIG 1 1.565 2.535 -5.951 0.00 0.00 +0.000 A ATOM 39 C LIG 1 1.294 1.167 -5.942 0.00 0.00 +0.000 A ATOM 40 C LIG 1 1.057 0.511 -4.734 0.00 0.00 +0.006 A ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 13 ENDMDL MODEL 5066 REMARK Name = DCSD004862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.176 C ATOM 2 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.147 C ATOM 3 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.329 OA ATOM 4 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.270 C ATOM 5 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.240 C ATOM 6 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.035 C ATOM 7 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.216 C ENDROOT BRANCH 4 8 ATOM 8 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.326 OA ATOM 9 C LIG 1 -0.988 1.395 3.074 0.00 0.00 +0.177 C ENDBRANCH 4 8 BRANCH 5 10 ATOM 10 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.215 OA ATOM 11 H LIG 1 0.633 -2.707 -0.207 0.00 0.00 +0.000 HD ENDBRANCH 5 10 BRANCH 7 12 ATOM 12 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.217 OA ATOM 13 H LIG 1 2.579 0.289 0.995 0.00 0.00 +0.000 HD ENDBRANCH 7 12 BRANCH 1 14 ATOM 14 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.346 OA BRANCH 14 15 ATOM 15 C LIG 1 1.718 0.620 -3.110 0.00 0.00 +0.169 C BRANCH 15 19 ATOM 16 C LIG 1 3.987 3.417 -5.441 0.00 0.00 +0.000 A ATOM 17 C LIG 1 4.568 2.798 -4.334 0.00 0.00 -0.000 A ATOM 18 C LIG 1 3.830 1.889 -3.576 0.00 0.00 -0.002 A ATOM 19 C LIG 1 2.511 1.598 -3.926 0.00 0.00 +0.007 A ATOM 20 C LIG 1 1.931 2.217 -5.032 0.00 0.00 -0.002 A ATOM 21 C LIG 1 2.668 3.127 -5.790 0.00 0.00 -0.000 A ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 5067 REMARK Name = DCSD004863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.680 6.491 6.388 0.00 0.00 +0.205 C ATOM 2 C LIG 1 -6.489 5.263 6.805 0.00 0.00 +0.256 C ATOM 3 C LIG 1 -5.579 4.149 7.322 0.00 0.00 +0.280 C ATOM 4 O LIG 1 -4.730 4.627 8.364 0.00 0.00 -0.324 OA ATOM 5 C LIG 1 -3.861 5.673 7.926 0.00 0.00 +0.190 C ATOM 6 C LIG 1 -4.678 6.888 7.473 0.00 0.00 +0.229 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 -3.821 7.892 6.937 0.00 0.00 -0.444 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.865 9.103 7.555 0.00 0.00 +0.341 C ATOM 9 O LIG 1 -4.565 9.398 8.512 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 C LIG 1 -2.932 10.057 6.904 0.00 0.00 +0.076 A ATOM 11 C LIG 1 -2.164 9.648 5.814 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -1.288 10.544 5.203 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.179 11.850 5.682 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.946 12.259 6.772 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.823 11.363 7.383 0.00 0.00 +0.006 A ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 1 16 ATOM 16 O LIG 1 -6.564 7.580 6.172 0.00 0.00 -0.323 OA BRANCH 16 19 ATOM 17 C LIG 1 -8.379 9.118 4.434 0.00 0.00 +0.256 C ATOM 18 C LIG 1 -7.058 9.614 5.021 0.00 0.00 +0.268 C ATOM 19 C LIG 1 -6.056 8.471 5.179 0.00 0.00 +0.281 C ATOM 20 O LIG 1 -5.881 7.773 3.948 0.00 0.00 -0.323 OA ATOM 21 C LIG 1 -7.091 7.174 3.481 0.00 0.00 +0.205 C ATOM 22 C LIG 1 -8.142 8.252 3.196 0.00 0.00 +0.243 C BRANCH 17 23 ATOM 23 O LIG 1 -9.061 8.332 5.413 0.00 0.00 -0.441 OA BRANCH 23 24 ATOM 24 C LIG 1 -9.902 9.012 6.235 0.00 0.00 +0.341 C ATOM 25 O LIG 1 -10.122 10.213 6.211 0.00 0.00 -0.245 OA BRANCH 24 29 ATOM 26 C LIG 1 -11.752 6.347 9.020 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -11.383 5.888 7.755 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -10.779 6.758 6.847 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -10.545 8.086 7.202 0.00 0.00 +0.076 A ATOM 30 C LIG 1 -10.914 8.545 8.467 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -11.518 7.676 9.375 0.00 0.00 +0.000 A ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 17 23 BRANCH 21 32 ATOM 32 C LIG 1 -6.741 6.367 2.234 0.00 0.00 +0.242 C BRANCH 32 33 ATOM 33 O LIG 1 -6.237 7.253 1.251 0.00 0.00 -0.443 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.873 6.692 0.062 0.00 0.00 +0.341 C ATOM 35 O LIG 1 -5.944 5.505 -0.218 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.362 7.722 -0.877 0.00 0.00 +0.076 A ATOM 37 C LIG 1 -5.310 9.059 -0.485 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -4.830 10.027 -1.368 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.402 9.656 -2.643 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.454 8.319 -3.035 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.934 7.351 -2.152 0.00 0.00 +0.006 A ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 21 32 BRANCH 22 42 ATOM 42 O LIG 1 -9.383 7.653 2.831 0.00 0.00 -0.443 OA BRANCH 42 43 ATOM 43 C LIG 1 -10.175 8.384 2.002 0.00 0.00 +0.341 C ATOM 44 O LIG 1 -9.918 9.490 1.551 0.00 0.00 -0.245 OA BRANCH 43 45 ATOM 45 C LIG 1 -11.432 7.654 1.701 0.00 0.00 +0.076 A ATOM 46 C LIG 1 -11.969 6.772 2.639 0.00 0.00 +0.006 A ATOM 47 C LIG 1 -13.150 6.086 2.356 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -13.794 6.282 1.134 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -13.258 7.163 0.196 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -12.077 7.849 0.479 0.00 0.00 +0.006 A ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 22 42 BRANCH 18 51 ATOM 51 O LIG 1 -6.520 10.602 4.143 0.00 0.00 -0.440 OA BRANCH 51 52 ATOM 52 C LIG 1 -5.792 11.587 4.732 0.00 0.00 +0.341 C ATOM 53 O LIG 1 -5.563 11.697 5.927 0.00 0.00 -0.245 OA BRANCH 52 54 ATOM 54 C LIG 1 -5.292 12.546 3.716 0.00 0.00 +0.076 A ATOM 55 C LIG 1 -5.595 12.354 2.367 0.00 0.00 +0.006 A ATOM 56 C LIG 1 -5.125 13.256 1.412 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -4.353 14.349 1.805 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -4.051 14.541 3.153 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -4.520 13.639 4.108 0.00 0.00 +0.006 A ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 18 51 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 5 60 ATOM 60 C LIG 1 -2.934 6.005 9.092 0.00 0.00 +0.178 C BRANCH 60 61 ATOM 61 O LIG 1 -3.721 6.461 10.177 0.00 0.00 -0.325 OA BRANCH 61 62 ATOM 62 C LIG 1 -2.949 7.206 11.112 0.00 0.00 +0.281 C ATOM 63 O LIG 1 -1.891 6.395 11.618 0.00 0.00 -0.323 OA ATOM 64 C LIG 1 -1.069 7.090 12.558 0.00 0.00 +0.205 C ATOM 65 C LIG 1 -1.893 7.500 13.782 0.00 0.00 +0.243 C ATOM 66 C LIG 1 -3.105 8.333 13.364 0.00 0.00 +0.256 C ATOM 67 C LIG 1 -3.881 7.652 12.238 0.00 0.00 +0.268 C BRANCH 67 68 ATOM 68 O LIG 1 -4.837 8.580 11.726 0.00 0.00 -0.440 OA BRANCH 68 69 ATOM 69 C LIG 1 -6.047 8.586 12.346 0.00 0.00 +0.341 C ATOM 70 O LIG 1 -6.380 7.880 13.285 0.00 0.00 -0.245 OA BRANCH 69 71 ATOM 71 C LIG 1 -6.947 9.589 11.722 0.00 0.00 +0.076 A ATOM 72 C LIG 1 -6.414 10.739 11.142 0.00 0.00 +0.006 A ATOM 73 C LIG 1 -7.259 11.681 10.555 0.00 0.00 +0.000 A ATOM 74 C LIG 1 -8.638 11.473 10.550 0.00 0.00 +0.000 A ATOM 75 C LIG 1 -9.172 10.322 11.130 0.00 0.00 +0.000 A ATOM 76 C LIG 1 -8.326 9.380 11.717 0.00 0.00 +0.006 A ENDBRANCH 69 71 ENDBRANCH 68 69 ENDBRANCH 67 68 BRANCH 66 77 ATOM 77 O LIG 1 -2.645 9.608 12.912 0.00 0.00 -0.441 OA BRANCH 77 78 ATOM 78 C LIG 1 -3.093 10.681 13.615 0.00 0.00 +0.341 C ATOM 79 O LIG 1 -3.841 10.651 14.580 0.00 0.00 -0.245 OA BRANCH 78 80 ATOM 80 C LIG 1 -2.547 11.940 13.047 0.00 0.00 +0.076 A ATOM 81 C LIG 1 -2.254 12.021 11.686 0.00 0.00 +0.006 A ATOM 82 C LIG 1 -1.740 13.203 11.152 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -1.520 14.304 11.980 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -1.813 14.223 13.342 0.00 0.00 +0.000 A ATOM 85 C LIG 1 -2.326 13.040 13.875 0.00 0.00 +0.006 A ENDBRANCH 78 80 ENDBRANCH 77 78 ENDBRANCH 66 77 BRANCH 65 86 ATOM 86 O LIG 1 -1.103 8.284 14.673 0.00 0.00 -0.443 OA BRANCH 86 87 ATOM 87 C LIG 1 -1.439 8.208 15.989 0.00 0.00 +0.341 C ATOM 88 O LIG 1 -2.343 7.537 16.463 0.00 0.00 -0.245 OA BRANCH 87 89 ATOM 89 C LIG 1 -0.547 9.067 16.807 0.00 0.00 +0.076 A ATOM 90 C LIG 1 0.005 10.224 16.256 0.00 0.00 +0.006 A ATOM 91 C LIG 1 0.843 11.031 17.025 0.00 0.00 +0.000 A ATOM 92 C LIG 1 1.130 10.682 18.345 0.00 0.00 +0.000 A ATOM 93 C LIG 1 0.579 9.525 18.896 0.00 0.00 +0.000 A ATOM 94 C LIG 1 -0.260 8.718 18.127 0.00 0.00 +0.006 A ENDBRANCH 87 89 ENDBRANCH 86 87 ENDBRANCH 65 86 BRANCH 64 95 ATOM 95 C LIG 1 0.082 6.157 12.924 0.00 0.00 +0.242 C BRANCH 95 96 ATOM 96 O LIG 1 0.938 6.831 13.828 0.00 0.00 -0.443 OA BRANCH 96 97 ATOM 97 C LIG 1 1.605 6.049 14.725 0.00 0.00 +0.341 C ATOM 98 O LIG 1 1.525 4.833 14.810 0.00 0.00 -0.245 OA BRANCH 97 99 ATOM 99 C LIG 1 2.464 6.873 15.613 0.00 0.00 +0.076 A ATOM 100 C LIG 1 3.011 8.067 15.142 0.00 0.00 +0.006 A ATOM 101 C LIG 1 3.818 8.840 15.976 0.00 0.00 +0.000 A ATOM 102 C LIG 1 4.079 8.420 17.280 0.00 0.00 +0.000 A ATOM 103 C LIG 1 3.532 7.226 17.751 0.00 0.00 +0.000 A ATOM 104 C LIG 1 2.725 6.452 16.917 0.00 0.00 +0.006 A ENDBRANCH 97 99 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 64 95 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 5 60 BRANCH 3 105 ATOM 105 O LIG 1 -4.788 3.688 6.227 0.00 0.00 -0.323 OA BRANCH 105 106 ATOM 106 C LIG 1 -4.264 2.394 6.478 0.00 0.00 +0.171 C BRANCH 106 107 ATOM 107 C LIG 1 -3.449 1.970 5.302 0.00 0.00 +0.006 C ATOM 108 C LIG 1 -2.148 1.667 5.364 0.00 0.00 -0.002 C ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 3 105 BRANCH 2 109 ATOM 109 O LIG 1 -7.215 4.797 5.669 0.00 0.00 -0.441 OA BRANCH 109 110 ATOM 110 C LIG 1 -8.414 4.212 5.931 0.00 0.00 +0.341 C ATOM 111 O LIG 1 -8.913 4.054 7.035 0.00 0.00 -0.245 OA BRANCH 110 112 ATOM 112 C LIG 1 -9.066 3.772 4.672 0.00 0.00 +0.076 A ATOM 113 C LIG 1 -8.287 3.393 3.579 0.00 0.00 +0.006 A ATOM 114 C LIG 1 -8.899 2.979 2.396 0.00 0.00 +0.000 A ATOM 115 C LIG 1 -10.291 2.944 2.307 0.00 0.00 +0.000 A ATOM 116 C LIG 1 -11.070 3.322 3.400 0.00 0.00 +0.000 A ATOM 117 C LIG 1 -10.458 3.736 4.583 0.00 0.00 +0.006 A ENDBRANCH 110 112 ENDBRANCH 109 110 ENDBRANCH 2 109 TORSDOF 40 ENDMDL MODEL 5068 REMARK Name = DCSD005611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.782 2.073 -0.037 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.212 1.164 1.004 0.00 0.00 +0.073 A ATOM 3 C LIG 1 1.538 0.036 1.274 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.321 -0.306 0.500 0.00 0.00 +0.102 A ATOM 5 N LIG 1 -0.334 -1.393 0.754 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 -1.451 -1.667 0.012 0.00 0.00 +0.337 C ATOM 7 O LIG 1 -2.146 -2.666 0.164 0.00 0.00 -0.260 OA ATOM 8 C LIG 1 -1.889 -0.711 -1.066 0.00 0.00 +0.337 C ATOM 9 O LIG 1 -2.900 -1.021 -1.686 0.00 0.00 -0.260 OA ATOM 10 N LIG 1 -1.166 0.427 -1.304 0.00 0.00 -0.202 NA ATOM 11 C LIG 1 -0.116 0.649 -0.581 0.00 0.00 +0.102 A ATOM 12 C LIG 1 0.702 1.863 -0.795 0.00 0.00 +0.021 A ENDROOT BRANCH 2 13 ATOM 13 C LIG 1 3.447 1.552 1.761 0.00 0.00 +0.419 C ATOM 14 F LIG 1 4.409 0.616 1.631 0.00 0.00 -0.166 F ATOM 15 F LIG 1 3.183 1.694 3.075 0.00 0.00 -0.166 F ATOM 16 F LIG 1 3.941 2.721 1.308 0.00 0.00 -0.166 F ENDBRANCH 2 13 TORSDOF 1 ENDMDL MODEL 5069 REMARK Name = DCSD005612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.805 0.536 -0.144 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.086 1.783 -0.030 0.00 0.00 +0.058 A ATOM 3 CL LIG 1 3.001 3.244 0.042 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 0.746 1.810 0.014 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.021 0.582 -0.049 0.00 0.00 +0.059 A ATOM 6 C LIG 1 0.688 -0.729 -0.137 0.00 0.00 +0.088 A ATOM 7 N LIG 1 0.132 -1.898 -0.162 0.00 0.00 -0.207 NA ATOM 8 C LIG 1 -1.234 -2.034 -0.085 0.00 0.00 +0.298 C ATOM 9 O LIG 1 -1.767 -3.141 0.012 0.00 0.00 -0.264 OA ATOM 10 C LIG 1 -2.101 -0.783 -0.145 0.00 0.00 +0.170 C ATOM 11 C LIG 1 -1.358 0.508 -0.057 0.00 0.00 +0.217 C ATOM 12 C LIG 1 2.179 -0.647 -0.198 0.00 0.00 +0.020 A ENDROOT BRANCH 10 13 ATOM 13 N LIG 1 -2.804 -0.844 -1.401 0.00 0.00 -0.171 N ATOM 14 H LIG 1 -2.406 -0.359 -2.202 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -3.995 -1.528 -1.573 0.00 0.00 +0.246 C ATOM 16 O LIG 1 -4.600 -2.158 -0.713 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 -4.549 -1.456 -2.957 0.00 0.00 +0.097 C ENDBRANCH 10 13 BRANCH 11 18 ATOM 18 O LIG 1 -2.135 1.654 -0.023 0.00 0.00 -0.285 OA ATOM 19 H LIG 1 -3.065 1.413 -0.034 0.00 0.00 +0.000 HD ENDBRANCH 11 18 TORSDOF 2 ENDMDL MODEL 5070 REMARK Name = DCSD005613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.259 0.840 -0.411 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.886 1.000 -0.267 0.00 0.00 +0.168 A ATOM 3 F LIG 1 -1.346 2.225 -0.276 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.074 -0.122 -0.113 0.00 0.00 +0.169 A ATOM 5 F LIG 1 0.250 0.029 0.026 0.00 0.00 -0.202 F ATOM 6 C LIG 1 -1.631 -1.407 -0.102 0.00 0.00 +0.051 A ATOM 7 C LIG 1 -3.000 -1.613 -0.243 0.00 0.00 +0.088 A ATOM 8 N LIG 1 -3.516 -2.863 -0.229 0.00 0.00 -0.232 NA ATOM 9 C LIG 1 -4.854 -3.072 -0.367 0.00 0.00 +0.159 A ATOM 10 CL LIG 1 -5.473 -4.644 -0.346 0.00 0.00 -0.060 Cl ATOM 11 C LIG 1 -5.711 -1.989 -0.524 0.00 0.00 +0.147 A ATOM 12 N LIG 1 -7.073 -1.911 -0.679 0.00 0.00 -0.210 NA ATOM 13 C LIG 1 -7.292 -0.619 -0.777 0.00 0.00 +0.206 A ATOM 14 O LIG 1 -6.186 0.174 -0.700 0.00 0.00 -0.438 OA ATOM 15 C LIG 1 -8.573 0.081 -0.959 0.00 0.00 +0.095 C ATOM 16 C LIG 1 -5.163 -0.718 -0.535 0.00 0.00 +0.168 A ATOM 17 C LIG 1 -3.796 -0.461 -0.398 0.00 0.00 +0.056 A ENDROOT TORSDOF 0 ENDMDL MODEL 5071 REMARK Name = DCSD005615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.030 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.064 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.216 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.254 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.216 NA ATOM 6 C LIG 1 1.026 1.768 4.146 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.064 A ATOM 8 C LIG 1 0.106 -0.015 -0.394 0.00 0.00 +0.052 C ENDROOT BRANCH 4 9 ATOM 9 N LIG 1 -2.635 -1.172 3.329 0.00 0.00 -0.091 N ATOM 10 H LIG 1 -2.843 -1.090 4.313 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 N LIG 1 -3.249 -2.164 2.602 0.00 0.00 +0.007 NA ATOM 12 H LIG 1 -3.035 -3.062 3.034 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -4.257 -2.044 2.687 0.00 0.00 +0.000 HD ENDBRANCH 9 11 ENDBRANCH 4 9 TORSDOF 2 ENDMDL MODEL 5072 REMARK Name = DCSD005616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.032 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.086 A ATOM 3 CL LIG 1 4.250 -2.337 -0.228 0.00 0.00 -0.080 Cl ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.151 A ATOM 5 F LIG 1 3.866 -2.220 2.709 0.00 0.00 -0.203 F ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.049 A ATOM 8 I LIG 1 -0.822 0.356 3.037 0.00 0.00 -0.041 I ATOM 9 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.095 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 -0.222 0.129 -0.207 0.00 0.00 -0.128 N ATOM 11 H LIG 1 -0.976 0.584 0.262 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -0.127 0.162 -1.201 0.00 0.00 +0.000 HD ENDBRANCH 9 10 TORSDOF 1 ENDMDL MODEL 5073 REMARK Name = DCSD005617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.046 -1.056 2.503 0.00 0.00 +0.005 C ATOM 2 C LIG 1 -2.143 -0.153 2.203 0.00 0.00 +0.073 C ATOM 3 C LIG 1 -2.161 0.574 1.074 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -1.027 0.420 0.117 0.00 0.00 +0.098 C ATOM 5 N LIG 1 -0.767 1.406 -0.698 0.00 0.00 -0.229 NA ATOM 6 C LIG 1 0.362 1.309 -1.474 0.00 0.00 +0.174 C ATOM 7 CL LIG 1 0.660 2.634 -2.548 0.00 0.00 -0.058 Cl ATOM 8 C LIG 1 1.240 0.307 -1.364 0.00 0.00 +0.199 A ATOM 9 N LIG 1 1.022 -0.774 -0.521 0.00 0.00 -0.268 N ATOM 10 C LIG 1 2.072 -1.494 -0.692 0.00 0.00 +0.207 A ATOM 11 N LIG 1 2.975 -0.939 -1.575 0.00 0.00 -0.125 NA ATOM 12 N LIG 1 2.451 0.142 -1.992 0.00 0.00 -0.126 NA ATOM 13 C LIG 1 -0.265 -0.921 0.157 0.00 0.00 +0.085 C ATOM 14 C LIG 1 -0.156 -1.417 1.567 0.00 0.00 +0.019 C ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 -3.218 -0.039 3.242 0.00 0.00 +0.419 C ATOM 16 F LIG 1 -4.415 -0.406 2.743 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -3.325 1.228 3.688 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -2.949 -0.830 4.300 0.00 0.00 -0.166 F ENDBRANCH 2 15 TORSDOF 1 ENDMDL MODEL 5074 REMARK Name = DCSD005618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.095 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.048 A ATOM 4 I LIG 1 4.399 -2.524 3.152 0.00 0.00 -0.041 I ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 7 CL LIG 1 -0.567 0.225 2.784 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 3.994 -2.201 -0.114 0.00 0.00 -0.128 N ATOM 10 H LIG 1 4.719 -2.671 0.386 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.959 -2.205 -1.112 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 5075 REMARK Name = DCSD005619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.476 -4.847 -3.858 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.527 -5.626 -3.399 0.00 0.00 +0.073 A ATOM 3 C LIG 1 3.018 -5.428 -2.110 0.00 0.00 +0.025 A ATOM 4 C LIG 1 2.474 -4.460 -1.268 0.00 0.00 +0.100 A ATOM 5 N LIG 1 2.965 -4.288 -0.029 0.00 0.00 -0.230 NA ATOM 6 C LIG 1 2.403 -3.339 0.742 0.00 0.00 +0.170 A ATOM 7 CL LIG 1 3.097 -3.196 2.304 0.00 0.00 -0.058 Cl ATOM 8 C LIG 1 1.365 -2.569 0.288 0.00 0.00 +0.161 A ATOM 9 N LIG 1 0.860 -2.726 -0.949 0.00 0.00 -0.227 NA ATOM 10 C LIG 1 1.408 -3.669 -1.734 0.00 0.00 +0.100 A ATOM 11 C LIG 1 0.925 -3.875 -3.025 0.00 0.00 +0.021 A ENDROOT BRANCH 8 12 ATOM 12 N LIG 1 0.806 -1.592 1.119 0.00 0.00 -0.288 N ATOM 13 C LIG 1 0.826 -0.184 0.699 0.00 0.00 +0.114 C ATOM 14 C LIG 1 0.694 0.736 1.912 0.00 0.00 +0.118 C ATOM 15 N LIG 1 -0.447 0.344 2.739 0.00 0.00 -0.242 N ATOM 16 C LIG 1 -0.428 -1.048 3.178 0.00 0.00 +0.118 C ATOM 17 C LIG 1 -1.472 1.206 3.132 0.00 0.00 +0.405 C ATOM 18 O LIG 1 -2.412 0.880 3.855 0.00 0.00 -0.226 OA ATOM 19 C LIG 1 -0.317 -1.991 1.983 0.00 0.00 +0.114 C BRANCH 17 20 ATOM 20 O LIG 1 -1.323 2.469 2.623 0.00 0.00 -0.442 OA BRANCH 20 21 ATOM 21 C LIG 1 -2.337 3.416 2.979 0.00 0.00 +0.138 C ATOM 22 C LIG 1 -3.682 2.907 2.463 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -1.977 4.745 2.318 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -2.356 3.559 4.500 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 8 12 BRANCH 2 25 ATOM 25 C LIG 1 3.129 -6.670 -4.278 0.00 0.00 +0.419 C ATOM 26 F LIG 1 3.033 -7.923 -3.747 0.00 0.00 -0.166 F ATOM 27 F LIG 1 4.459 -6.477 -4.525 0.00 0.00 -0.166 F ATOM 28 F LIG 1 2.546 -6.750 -5.511 0.00 0.00 -0.166 F ENDBRANCH 2 25 TORSDOF 4 ENDMDL MODEL 5076 REMARK Name = DCSD005620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.925 -2.845 -2.062 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.046 -2.072 -1.758 0.00 0.00 -0.022 A ATOM 3 C LIG 1 3.363 -2.397 -2.377 0.00 0.00 +0.031 C ATOM 4 C LIG 1 1.941 -1.004 -0.865 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.707 -0.692 -0.286 0.00 0.00 +0.034 A ATOM 6 C LIG 1 0.559 0.355 0.776 0.00 0.00 +0.205 C ATOM 7 N LIG 1 -0.806 0.812 0.895 0.00 0.00 -0.235 N ATOM 8 C LIG 1 -0.864 2.183 1.316 0.00 0.00 +0.138 C ATOM 9 C LIG 1 0.539 2.540 0.915 0.00 0.00 +0.054 C ATOM 10 C LIG 1 0.967 3.973 0.907 0.00 0.00 +0.049 C ATOM 11 C LIG 1 -1.920 0.016 0.673 0.00 0.00 +0.329 C ATOM 12 O LIG 1 -3.062 0.334 1.012 0.00 0.00 -0.250 OA ATOM 13 N LIG 1 -1.669 -1.156 -0.038 0.00 0.00 -0.162 N ATOM 14 H LIG 1 -2.431 -1.817 -0.158 0.00 0.00 +0.000 HD ATOM 15 N LIG 1 1.358 1.580 0.596 0.00 0.00 -0.254 NA ATOM 16 C LIG 1 -0.415 -1.473 -0.600 0.00 0.00 +0.074 A ATOM 17 C LIG 1 -0.308 -2.552 -1.480 0.00 0.00 +0.016 A ENDROOT TORSDOF 0 ENDMDL MODEL 5077 REMARK Name = DCSD005621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.007 -1.542 1.416 0.00 0.00 +0.016 A ATOM 2 C LIG 1 -1.160 -2.027 1.857 0.00 0.00 +0.058 A ATOM 3 CL LIG 1 -1.197 -3.299 3.024 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 -2.420 -1.509 1.377 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -2.509 -0.521 0.470 0.00 0.00 +0.049 A ATOM 6 I LIG 1 -4.351 0.162 -0.162 0.00 0.00 -0.041 I ATOM 7 C LIG 1 -1.257 0.104 -0.100 0.00 0.00 +0.094 A ATOM 8 N LIG 1 -1.343 1.063 -0.981 0.00 0.00 -0.190 NA ATOM 9 C LIG 1 -0.229 1.657 -1.521 0.00 0.00 +0.371 A ATOM 10 O LIG 1 -0.165 2.555 -2.345 0.00 0.00 -0.242 OA ATOM 11 N LIG 1 1.096 1.086 -0.993 0.00 0.00 -0.160 N ATOM 12 N LIG 1 2.298 1.500 -1.370 0.00 0.00 -0.145 NA ATOM 13 C LIG 1 3.055 0.642 -0.579 0.00 0.00 +0.161 A ATOM 14 N LIG 1 2.450 -0.207 0.199 0.00 0.00 -0.210 NA ATOM 15 C LIG 1 4.542 0.744 -0.671 0.00 0.00 +0.076 C ATOM 16 C LIG 1 1.146 0.072 -0.061 0.00 0.00 +0.171 A ATOM 17 C LIG 1 0.036 -0.479 0.440 0.00 0.00 +0.055 A ENDROOT TORSDOF 0 ENDMDL MODEL 5078 REMARK Name = DCSD005622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.076 -0.852 1.649 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.097 -0.526 2.203 0.00 0.00 +0.168 A ATOM 3 F LIG 1 -1.398 -0.936 3.452 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -2.067 0.268 1.501 0.00 0.00 +0.169 A ATOM 5 F LIG 1 -3.215 0.562 2.145 0.00 0.00 -0.202 F ATOM 6 C LIG 1 -1.871 0.711 0.254 0.00 0.00 +0.051 A ATOM 7 C LIG 1 -0.605 0.383 -0.472 0.00 0.00 +0.090 A ATOM 8 N LIG 1 -0.472 0.786 -1.696 0.00 0.00 -0.202 NA ATOM 9 C LIG 1 0.662 0.491 -2.416 0.00 0.00 +0.352 C ATOM 10 O LIG 1 0.761 0.764 -3.614 0.00 0.00 -0.258 OA ATOM 11 C LIG 1 1.838 -0.145 -1.699 0.00 0.00 +0.385 C ATOM 12 C LIG 1 1.561 -0.633 -0.320 0.00 0.00 +0.271 C ATOM 13 C LIG 1 0.399 -0.407 0.309 0.00 0.00 +0.066 A ENDROOT BRANCH 11 14 ATOM 14 N LIG 1 2.865 0.911 -1.577 0.00 0.00 +0.089 N ATOM 15 O LIG 1 2.573 1.914 -0.907 0.00 0.00 +0.042 OA ATOM 16 O LIG 1 3.943 0.733 -2.165 0.00 0.00 -0.576 OA ENDBRANCH 11 14 BRANCH 12 17 ATOM 17 O LIG 1 2.563 -1.377 0.281 0.00 0.00 -0.280 OA ATOM 18 H LIG 1 3.318 -1.437 -0.311 0.00 0.00 +0.000 HD ENDBRANCH 12 17 TORSDOF 2 ENDMDL MODEL 5079 REMARK Name = DCSD005623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.521 -1.146 -0.959 0.00 0.00 +0.005 C ATOM 2 C LIG 1 -4.770 -0.381 0.250 0.00 0.00 +0.073 C ATOM 3 C LIG 1 -3.777 0.331 0.814 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -2.402 0.375 0.218 0.00 0.00 +0.104 C ATOM 5 N LIG 1 -1.338 0.487 1.199 0.00 0.00 -0.187 N ATOM 6 N LIG 1 -1.199 1.354 2.185 0.00 0.00 -0.038 NA ATOM 7 N LIG 1 0.136 1.164 2.672 0.00 0.00 -0.022 NA ATOM 8 N LIG 1 0.735 0.301 1.965 0.00 0.00 -0.105 NA ATOM 9 C LIG 1 -0.138 -0.161 1.024 0.00 0.00 +0.220 A ATOM 10 C LIG 1 0.076 -1.077 0.058 0.00 0.00 +0.170 C ATOM 11 N LIG 1 -0.982 -1.473 -0.750 0.00 0.00 -0.226 NA ATOM 12 C LIG 1 -2.136 -0.873 -0.640 0.00 0.00 +0.101 C ATOM 13 C LIG 1 -3.289 -1.408 -1.415 0.00 0.00 +0.021 C ENDROOT BRANCH 10 14 ATOM 14 N LIG 1 1.310 -1.641 -0.074 0.00 0.00 -0.287 N ATOM 15 C LIG 1 1.513 -3.092 -0.072 0.00 0.00 +0.114 C ATOM 16 C LIG 1 2.617 -3.460 0.917 0.00 0.00 +0.118 C ATOM 17 N LIG 1 3.823 -2.662 0.671 0.00 0.00 -0.242 N ATOM 18 C LIG 1 3.612 -1.214 0.639 0.00 0.00 +0.118 C ATOM 19 C LIG 1 5.107 -3.197 0.548 0.00 0.00 +0.405 C ATOM 20 O LIG 1 6.128 -2.524 0.408 0.00 0.00 -0.226 OA ATOM 21 C LIG 1 2.510 -0.847 -0.351 0.00 0.00 +0.114 C BRANCH 19 22 ATOM 22 O LIG 1 5.116 -4.565 0.600 0.00 0.00 -0.442 OA BRANCH 22 23 ATOM 23 C LIG 1 6.398 -5.193 0.482 0.00 0.00 +0.138 C ATOM 24 C LIG 1 7.001 -4.818 -0.871 0.00 0.00 +0.044 C ATOM 25 C LIG 1 6.181 -6.702 0.573 0.00 0.00 +0.044 C ATOM 26 C LIG 1 7.285 -4.707 1.627 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 10 14 BRANCH 2 27 ATOM 27 C LIG 1 -6.163 -0.411 0.798 0.00 0.00 +0.419 C ATOM 28 F LIG 1 -6.695 0.827 0.844 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -6.180 -0.914 2.050 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -6.966 -1.179 0.034 0.00 0.00 -0.166 F ENDBRANCH 2 27 TORSDOF 4 ENDMDL MODEL 5080 REMARK Name = DCSD005624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.157 5.220 3.189 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.096 5.699 3.959 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.210 6.923 4.619 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.384 7.668 4.509 0.00 0.00 +0.000 A ATOM 5 C LIG 1 3.445 7.189 3.739 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.331 5.965 3.079 0.00 0.00 +0.000 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 4.699 7.987 3.621 0.00 0.00 +0.000 C ATOM 8 F LIG 1 4.981 8.334 2.332 0.00 0.00 +0.000 F ATOM 9 F LIG 1 5.808 7.332 4.076 0.00 0.00 +0.000 F ATOM 10 F LIG 1 4.669 9.161 4.318 0.00 0.00 +0.000 F ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 N LIG 1 -0.106 4.966 4.087 0.00 0.00 +0.000 N ATOM 12 H LIG 1 -0.174 4.068 3.656 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -0.826 5.316 4.684 0.00 0.00 +0.000 HD ENDBRANCH 2 11 BRANCH 1 14 ATOM 14 C LIG 1 2.068 3.970 2.499 0.00 0.00 +0.000 C ATOM 15 C LIG 1 1.992 2.922 1.920 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 SI LIG 1 1.871 1.281 1.010 0.00 0.00 +0.000 Si ATOM 17 C LIG 1 2.478 -0.104 2.121 0.00 0.00 +0.000 C ATOM 18 C LIG 1 2.927 1.337 -0.540 0.00 0.00 +0.000 C ATOM 19 C LIG 1 0.087 0.952 0.531 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 1 14 TORSDOF 4 ENDMDL MODEL 5081 REMARK Name = DCSD005625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.304 -1.562 -0.989 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.042 -2.458 -0.310 0.00 0.00 +0.006 A ATOM 3 C LIG 1 1.423 -3.789 -0.881 0.00 0.00 +0.033 C ATOM 4 C LIG 1 1.501 -2.150 1.030 0.00 0.00 +0.138 A ATOM 5 F LIG 1 2.239 -3.086 1.668 0.00 0.00 -0.204 F ATOM 6 C LIG 1 1.234 -1.000 1.660 0.00 0.00 +0.049 A ATOM 7 C LIG 1 0.422 0.061 0.994 0.00 0.00 +0.091 A ATOM 8 N LIG 1 0.182 1.168 1.641 0.00 0.00 -0.191 NA ATOM 9 C LIG 1 -0.561 2.175 1.070 0.00 0.00 +0.372 A ATOM 10 O LIG 1 -0.873 3.259 1.536 0.00 0.00 -0.242 OA ATOM 11 N LIG 1 -1.044 1.847 -0.344 0.00 0.00 -0.140 N ATOM 12 N LIG 1 -1.769 2.607 -1.132 0.00 0.00 -0.035 NA ATOM 13 N LIG 1 -1.941 1.831 -2.334 0.00 0.00 -0.022 NA ATOM 14 N LIG 1 -1.349 0.715 -2.217 0.00 0.00 -0.107 NA ATOM 15 C LIG 1 -0.769 0.670 -0.986 0.00 0.00 +0.194 A ATOM 16 C LIG 1 -0.043 -0.289 -0.404 0.00 0.00 +0.056 A ENDROOT TORSDOF 0 ENDMDL MODEL 5082 REMARK Name = DCSD005626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.935 2.542 1.265 0.00 0.00 -0.116 N ATOM 2 H LIG 1 -1.935 2.501 1.103 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 0.940 3.618 2.357 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -0.431 3.537 2.115 0.00 0.00 +0.092 A ATOM 5 C LIG 1 -1.301 4.446 2.717 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.800 5.436 3.562 0.00 0.00 +0.063 A ATOM 7 BR LIG 1 -1.985 6.667 4.373 0.00 0.00 -0.047 Br ATOM 8 C LIG 1 0.572 5.518 3.804 0.00 0.00 +0.146 A ATOM 9 F LIG 1 1.072 6.463 4.613 0.00 0.00 -0.204 F ATOM 10 C LIG 1 1.441 4.609 3.202 0.00 0.00 +0.032 A ENDBRANCH 1 4 BRANCH 1 11 ATOM 11 N LIG 1 -0.113 1.654 0.675 0.00 0.00 -0.141 NA ATOM 12 C LIG 1 -0.685 0.781 -0.087 0.00 0.00 +0.233 C ATOM 13 CL LIG 1 -2.350 0.640 -0.426 0.00 0.00 -0.053 Cl BRANCH 12 14 ATOM 14 C LIG 1 0.172 -0.227 -0.770 0.00 0.00 +0.372 C ATOM 15 O LIG 1 0.643 -0.019 -1.871 0.00 0.00 -0.242 OA BRANCH 14 16 ATOM 16 O LIG 1 0.286 -1.296 0.039 0.00 0.00 -0.440 OA ATOM 17 C LIG 1 1.089 -2.362 -0.476 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 5083 REMARK Name = DCSD005627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.047 A ATOM 2 CA LIG 1 0.226 0.940 3.197 0.00 0.00 +0.164 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.190 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.103 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.024 1.760 4.126 0.00 0.00 +0.405 C ATOM 8 OXT LIG 1 2.037 2.406 3.666 0.00 0.00 -0.239 OA ATOM 9 O LIG 1 0.679 1.801 5.365 0.00 0.00 -0.239 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 S LIG 1 -2.926 -1.359 3.461 0.00 0.00 -0.075 S ATOM 11 C LIG 1 -2.091 -2.402 4.675 0.00 0.00 +0.077 C ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 5084 REMARK Name = DCSD005628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.077 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.295 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.100 A ATOM 4 I LIG 1 4.395 -2.524 3.161 0.00 0.00 -0.036 I ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.023 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.059 A ATOM 7 CL LIG 1 -0.566 0.224 2.785 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 3.998 -2.201 -0.127 0.00 0.00 +0.081 N ATOM 10 O LIG 1 3.926 -3.404 -0.470 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 4.985 -1.483 -0.409 0.00 0.00 -0.576 OA ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 5085 REMARK Name = DCSD005629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.020 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.158 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.306 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.072 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.020 A ATOM 6 C LIG 1 -0.381 0.122 2.697 0.00 0.00 +0.031 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.024 A ATOM 8 C LIG 1 -0.292 0.166 -0.232 0.00 0.00 +0.031 C ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 4.003 -2.204 -0.098 0.00 0.00 -0.122 N ATOM 10 H LIG 1 4.722 -2.672 0.414 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.980 -2.214 -1.096 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 3 12 ATOM 12 N LIG 1 3.922 -2.252 2.761 0.00 0.00 +0.082 N ATOM 13 O LIG 1 4.895 -1.546 3.115 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 3.836 -3.468 3.053 0.00 0.00 -0.576 OA ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 5086 REMARK Name = DCSD005630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.016 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.058 A ATOM 3 I LIG 1 4.523 -2.482 -0.411 0.00 0.00 -0.040 I ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.147 A ATOM 5 F LIG 1 3.862 -2.217 2.717 0.00 0.00 -0.204 F ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.048 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.098 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.097 A ENDROOT BRANCH 7 9 ATOM 9 N LIG 1 -0.320 0.091 2.656 0.00 0.00 -0.128 N ATOM 10 H LIG 1 -1.083 0.474 2.139 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -0.347 0.019 3.652 0.00 0.00 +0.000 HD ENDBRANCH 7 9 BRANCH 8 12 ATOM 12 C LIG 1 -0.275 0.160 -0.225 0.00 0.00 +0.389 C ATOM 13 O LIG 1 -0.182 1.408 -0.522 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 -1.273 -0.569 -0.585 0.00 0.00 -0.240 OA ENDBRANCH 8 12 TORSDOF 2 ENDMDL MODEL 5087 REMARK Name = DCSD005631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.108 1.068 0.142 0.00 0.00 +0.157 A ATOM 2 N LIG 1 0.999 1.822 -0.003 0.00 0.00 -0.204 NA ATOM 3 C LIG 1 0.866 3.150 0.173 0.00 0.00 +0.241 A ATOM 4 N LIG 1 -0.243 3.842 0.480 0.00 0.00 -0.221 NA ATOM 5 C LIG 1 -1.351 3.066 0.622 0.00 0.00 +0.088 A ATOM 6 C LIG 1 -2.661 3.530 0.945 0.00 0.00 +0.003 A ATOM 7 C LIG 1 -3.007 4.953 1.175 0.00 0.00 +0.033 C ATOM 8 C LIG 1 -3.575 2.503 1.019 0.00 0.00 +0.033 A ATOM 9 S LIG 1 -2.862 0.982 0.702 0.00 0.00 -0.082 S ATOM 10 C LIG 1 -1.314 1.682 0.460 0.00 0.00 +0.080 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -0.023 -0.327 -0.032 0.00 0.00 -0.220 N ATOM 12 H LIG 1 -0.870 -0.854 0.083 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 1.198 -0.999 -0.359 0.00 0.00 +0.118 C BRANCH 13 14 ATOM 14 C LIG 1 2.087 -1.226 0.861 0.00 0.00 +0.050 C BRANCH 14 16 ATOM 15 C LIG 1 0.670 -1.499 2.922 0.00 0.00 -0.003 A ATOM 16 C LIG 1 1.433 -2.087 1.913 0.00 0.00 -0.020 A ATOM 17 C LIG 1 1.594 -3.473 1.879 0.00 0.00 -0.003 A ATOM 18 C LIG 1 0.991 -4.269 2.853 0.00 0.00 +0.011 A ATOM 19 C LIG 1 0.228 -3.680 3.861 0.00 0.00 +0.058 A ATOM 20 CL LIG 1 -0.515 -4.663 5.062 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.068 -2.295 3.896 0.00 0.00 +0.011 A ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 3 22 ATOM 22 C LIG 1 2.077 3.934 0.011 0.00 0.00 +0.378 C ATOM 23 O LIG 1 2.139 5.166 0.135 0.00 0.00 -0.241 OA BRANCH 22 24 ATOM 24 O LIG 1 3.153 3.145 -0.299 0.00 0.00 -0.443 OA BRANCH 24 25 ATOM 25 C LIG 1 4.410 3.805 -0.483 0.00 0.00 +0.209 C ATOM 26 C LIG 1 5.465 2.771 -0.816 0.00 0.00 +0.051 C ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 3 22 TORSDOF 7 ENDMDL MODEL 5088 REMARK Name = DCSD005632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.032 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.157 A ATOM 3 F LIG 1 3.953 -2.179 -0.049 0.00 0.00 -0.203 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.117 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 7 BR LIG 1 -0.699 0.293 2.867 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.009 A ENDROOT BRANCH 4 9 ATOM 9 N LIG 1 3.925 -2.253 2.733 0.00 0.00 -0.126 N ATOM 10 H LIG 1 4.715 -2.619 2.241 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.904 -2.219 3.732 0.00 0.00 +0.000 HD ENDBRANCH 4 9 TORSDOF 1 ENDMDL MODEL 5089 REMARK Name = DCSD005633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.699 1.689 4.451 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -0.536 0.979 3.317 0.00 0.00 -0.224 NA ATOM 3 C LIG 1 -1.648 0.765 2.587 0.00 0.00 +0.176 A ATOM 4 C LIG 1 -2.880 1.243 2.977 0.00 0.00 +0.171 A ATOM 5 CL LIG 1 -4.327 1.002 2.085 0.00 0.00 -0.058 Cl ATOM 6 N LIG 1 -3.043 1.953 4.111 0.00 0.00 -0.228 NA ATOM 7 C LIG 1 -1.930 2.167 4.841 0.00 0.00 +0.121 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 -1.537 0.054 1.426 0.00 0.00 -0.215 N ATOM 9 H LIG 1 -2.331 -0.128 0.851 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 -0.245 -0.488 0.948 0.00 0.00 +0.149 C BRANCH 10 11 ATOM 11 C LIG 1 -0.449 -1.193 -0.381 0.00 0.00 +0.205 C BRANCH 11 12 ATOM 12 O LIG 1 -1.349 -2.280 -0.206 0.00 0.00 -0.218 OA ATOM 13 H LIG 1 -1.451 -2.701 -1.075 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 3 8 TORSDOF 4 ENDMDL MODEL 5090 REMARK Name = DCSD005634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.116 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.157 A ATOM 4 F LIG 1 3.869 -2.221 2.704 0.00 0.00 -0.203 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.032 A ATOM 7 I LIG 1 -0.843 0.370 2.958 0.00 0.00 -0.042 I ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 4.011 -2.210 -0.075 0.00 0.00 -0.126 N ATOM 10 H LIG 1 4.724 -2.675 0.449 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 4.005 -2.229 -1.075 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 5091 REMARK Name = DCSD005635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.073 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.158 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.306 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.077 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.073 -2.245 -0.113 0.00 0.00 +0.419 C ATOM 8 F LIG 1 4.211 -3.576 0.154 0.00 0.00 -0.166 F ATOM 9 F LIG 1 5.277 -1.682 0.202 0.00 0.00 -0.166 F ATOM 10 F LIG 1 3.981 -2.151 -1.472 0.00 0.00 -0.166 F ENDBRANCH 2 7 BRANCH 4 11 ATOM 11 N LIG 1 1.780 -1.113 4.089 0.00 0.00 -0.122 N ATOM 12 H LIG 1 0.987 -0.745 4.571 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.514 -1.587 4.572 0.00 0.00 +0.000 HD ENDBRANCH 4 11 BRANCH 5 14 ATOM 14 N LIG 1 -0.348 0.108 2.616 0.00 0.00 +0.082 N ATOM 15 O LIG 1 -0.291 1.320 2.928 0.00 0.00 +0.042 OA ATOM 16 O LIG 1 -1.351 -0.601 2.866 0.00 0.00 -0.576 OA ENDBRANCH 5 14 TORSDOF 3 ENDMDL MODEL 5092 REMARK Name = DCSD005636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.325 -0.104 -1.042 0.00 0.00 -0.121 N ATOM 2 C LIG 1 1.348 0.868 -0.011 0.00 0.00 +0.418 C ATOM 3 O LIG 1 0.449 1.045 0.810 0.00 0.00 -0.225 OA ATOM 4 C LIG 1 0.239 -0.993 -1.236 0.00 0.00 +0.418 C ATOM 5 O LIG 1 -0.781 -1.019 -0.549 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 8 ATOM 6 C LIG 1 4.507 -1.081 -2.442 0.00 0.00 +0.126 A ATOM 7 N LIG 1 3.466 -1.021 -1.588 0.00 0.00 -0.224 NA ATOM 8 C LIG 1 2.462 -0.193 -1.935 0.00 0.00 +0.173 A ATOM 9 C LIG 1 2.497 0.550 -3.095 0.00 0.00 +0.148 A ATOM 10 BR LIG 1 1.077 1.718 -3.582 0.00 0.00 -0.025 Br ATOM 11 N LIG 1 3.537 0.490 -3.949 0.00 0.00 -0.228 NA ATOM 12 C LIG 1 4.542 -0.339 -3.602 0.00 0.00 +0.135 A ATOM 13 BR LIG 1 6.036 -0.473 -4.755 0.00 0.00 -0.026 Br ENDBRANCH 1 8 BRANCH 2 14 ATOM 14 O LIG 1 2.518 1.586 0.001 0.00 0.00 -0.441 OA BRANCH 14 15 ATOM 15 C LIG 1 2.644 2.569 1.035 0.00 0.00 +0.138 C ATOM 16 C LIG 1 1.521 3.592 0.873 0.00 0.00 +0.044 C ATOM 17 C LIG 1 4.007 3.237 0.870 0.00 0.00 +0.044 C ATOM 18 C LIG 1 2.550 1.866 2.388 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 2 14 BRANCH 4 19 ATOM 19 O LIG 1 0.429 -1.817 -2.317 0.00 0.00 -0.441 OA BRANCH 19 20 ATOM 20 C LIG 1 -0.637 -2.726 -2.612 0.00 0.00 +0.138 C ATOM 21 C LIG 1 -0.839 -3.646 -1.409 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -0.227 -3.533 -3.842 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -1.901 -1.917 -2.898 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 5 ENDMDL MODEL 5093 REMARK Name = DCSD005637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.087 A ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.100 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.032 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.086 A ATOM 5 CL LIG 1 4.153 -2.385 2.897 0.00 0.00 -0.080 Cl ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.151 A ATOM 7 F LIG 1 3.951 -2.177 -0.053 0.00 0.00 -0.203 F ATOM 8 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.042 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 -0.317 0.090 2.663 0.00 0.00 -0.127 N ATOM 10 H LIG 1 -1.082 0.474 2.151 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -0.338 0.016 3.659 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 1 12 ATOM 12 C LIG 1 -0.242 0.139 -0.206 0.00 0.00 +0.102 C ATOM 13 N LIG 1 -1.092 0.627 -0.828 0.00 0.00 -0.191 NA ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 5094 REMARK Name = DCSD005638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.076 0.189 2.323 0.00 0.00 -0.123 N ATOM 2 H LIG 1 -0.496 0.694 2.980 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.979 -1.183 1.798 0.00 0.00 +0.020 A ATOM 4 C LIG 1 -2.216 -0.503 2.748 0.00 0.00 +0.100 A ATOM 5 C LIG 1 -2.594 -0.523 4.090 0.00 0.00 +0.075 A ATOM 6 CL LIG 1 -1.679 0.307 5.298 0.00 0.00 -0.081 Cl ATOM 7 C LIG 1 -3.736 -1.221 4.483 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -4.499 -1.901 3.534 0.00 0.00 +0.059 A ATOM 9 CL LIG 1 -5.909 -2.761 4.018 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 -4.121 -1.881 2.191 0.00 0.00 +0.013 A ENDBRANCH 1 4 BRANCH 1 11 ATOM 11 N LIG 1 -0.898 0.435 0.992 0.00 0.00 -0.072 N ATOM 12 H LIG 1 -1.584 1.029 0.540 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 0.233 -0.077 0.370 0.00 0.00 +0.359 C ATOM 14 O LIG 1 1.098 -0.745 0.936 0.00 0.00 -0.247 OA ATOM 15 N LIG 1 0.258 0.259 -0.981 0.00 0.00 -0.174 N ATOM 16 H LIG 1 -0.524 0.781 -1.363 0.00 0.00 +0.000 HD BRANCH 15 17 ATOM 17 C LIG 1 1.315 -0.144 -1.879 0.00 0.00 +0.230 C BRANCH 17 18 ATOM 18 C LIG 1 0.949 0.429 -3.238 0.00 0.00 +0.387 C ATOM 19 O LIG 1 0.811 -0.423 -4.161 0.00 0.00 -0.244 OA ATOM 20 O LIG 1 0.840 1.687 -3.279 0.00 0.00 -0.244 OA ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 5095 REMARK Name = DCSD005639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.949 0.069 -1.932 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -0.799 0.406 -3.279 0.00 0.00 +0.091 A ATOM 3 N LIG 1 -1.870 0.212 -4.164 0.00 0.00 -0.191 N ATOM 4 H LIG 1 -2.736 -0.173 -3.798 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -1.802 0.520 -5.511 0.00 0.00 +0.371 A ATOM 6 O LIG 1 -2.751 0.345 -6.279 0.00 0.00 -0.242 OA ATOM 7 N LIG 1 -0.584 1.044 -5.943 0.00 0.00 -0.152 N ATOM 8 H LIG 1 -0.514 1.278 -6.929 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.546 1.283 -5.166 0.00 0.00 +0.284 A ATOM 10 O LIG 1 1.590 1.748 -5.608 0.00 0.00 -0.265 OA ATOM 11 C LIG 1 0.409 0.933 -3.738 0.00 0.00 +0.076 A ATOM 12 C LIG 1 1.474 1.125 -2.853 0.00 0.00 +0.013 A ATOM 13 C LIG 1 1.321 0.787 -1.508 0.00 0.00 +0.035 A ATOM 14 BR LIG 1 2.756 1.044 -0.303 0.00 0.00 -0.049 Br ATOM 15 C LIG 1 0.113 0.261 -1.048 0.00 0.00 +0.008 A ENDROOT TORSDOF 0 ENDMDL MODEL 5096 REMARK Name = DCSD005640 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.034 -0.575 1.377 0.00 0.00 +0.106 C ATOM 2 N LIG 1 -0.557 0.157 0.215 0.00 0.00 -0.302 N ATOM 3 C LIG 1 0.021 -0.356 -1.038 0.00 0.00 +0.096 C ATOM 4 C LIG 1 1.363 -0.918 -0.575 0.00 0.00 +0.037 C ATOM 5 C LIG 1 0.100 0.711 -2.101 0.00 0.00 -0.007 C ATOM 6 C LIG 1 -0.512 1.901 -1.967 0.00 0.00 -0.002 C ATOM 7 C LIG 1 -1.240 2.229 -0.759 0.00 0.00 +0.015 C ATOM 8 C LIG 1 -1.210 1.373 0.272 0.00 0.00 +0.062 C ATOM 9 C LIG 1 0.998 -1.556 0.768 0.00 0.00 +0.123 C ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 1.354 0.784 5.915 0.00 0.00 +0.020 A ATOM 11 C LIG 1 1.301 1.045 4.549 0.00 0.00 +0.081 A ATOM 12 N LIG 1 1.846 2.174 4.055 0.00 0.00 -0.244 NA ATOM 13 C LIG 1 1.773 2.389 2.722 0.00 0.00 +0.099 A ATOM 14 C LIG 1 1.174 1.523 1.830 0.00 0.00 +0.018 A ATOM 15 C LIG 1 0.614 0.361 2.341 0.00 0.00 -0.001 A ATOM 16 C LIG 1 0.667 0.099 3.717 0.00 0.00 +0.016 A ATOM 17 C LIG 1 0.109 -1.068 4.266 0.00 0.00 +0.013 A ATOM 18 C LIG 1 0.176 -1.303 5.636 0.00 0.00 +0.058 A ATOM 19 CL LIG 1 -0.507 -2.733 6.305 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 0.800 -0.376 6.462 0.00 0.00 +0.013 A ENDBRANCH 1 15 BRANCH 9 21 ATOM 21 C LIG 1 0.414 -2.918 0.566 0.00 0.00 +0.319 C ATOM 22 O LIG 1 0.269 -3.446 -0.529 0.00 0.00 -0.250 OA BRANCH 21 23 ATOM 23 O LIG 1 0.082 -3.456 1.774 0.00 0.00 -0.449 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.491 -4.766 1.727 0.00 0.00 +0.209 C ATOM 25 C LIG 1 -0.802 -5.220 3.137 0.00 0.00 +0.051 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 9 21 TORSDOF 4 ENDMDL MODEL 5097 REMARK Name = DCSD005641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.015 1.863 0.268 0.00 0.00 +0.019 A ATOM 2 C LIG 1 -1.182 0.747 0.432 0.00 0.00 +0.081 A ATOM 3 N LIG 1 -0.806 0.393 1.738 0.00 0.00 -0.236 NA ATOM 4 C LIG 1 0.032 -0.574 1.913 0.00 0.00 +0.142 C ATOM 5 CL LIG 1 0.448 -0.985 3.529 0.00 0.00 -0.064 Cl ATOM 6 C LIG 1 0.698 -1.375 0.833 0.00 0.00 +0.201 C ATOM 7 N LIG 1 2.091 -0.900 0.739 0.00 0.00 -0.233 NA ATOM 8 C LIG 1 2.284 -0.793 -0.535 0.00 0.00 +0.197 C ATOM 9 O LIG 1 1.264 -1.028 -1.387 0.00 0.00 -0.460 OA ATOM 10 C LIG 1 3.562 -0.402 -1.179 0.00 0.00 +0.094 C ATOM 11 C LIG 1 0.113 -1.181 -0.557 0.00 0.00 +0.220 C ATOM 12 C LIG 1 -0.775 0.026 -0.701 0.00 0.00 +0.038 A ATOM 13 C LIG 1 -1.221 0.421 -1.972 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.048 1.532 -2.121 0.00 0.00 +0.035 A ATOM 15 BR LIG 1 -2.633 2.054 -3.840 0.00 0.00 -0.049 Br ATOM 16 C LIG 1 -2.444 2.255 -1.000 0.00 0.00 +0.008 A ENDROOT TORSDOF 0 ENDMDL MODEL 5098 REMARK Name = DCSD005642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.333 0.990 -3.645 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -5.096 -0.221 -3.462 0.00 0.00 -0.120 NA ATOM 3 H LIG 1 -4.904 -0.800 -2.663 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -5.928 -0.359 -4.009 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -4.411 1.481 -5.085 0.00 0.00 +0.335 C ATOM 6 O LIG 1 -4.980 0.850 -5.970 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 -3.782 2.678 -5.258 0.00 0.00 -0.448 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.808 3.209 -6.587 0.00 0.00 +0.209 C ATOM 9 C LIG 1 -3.071 4.531 -6.604 0.00 0.00 +0.051 C ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 10 ATOM 10 C LIG 1 -2.873 0.788 -3.232 0.00 0.00 +0.140 C BRANCH 10 11 ATOM 11 C LIG 1 -2.174 2.087 -2.891 0.00 0.00 +0.319 C ATOM 12 O LIG 1 -2.717 3.090 -2.449 0.00 0.00 -0.250 OA BRANCH 11 13 ATOM 13 O LIG 1 -0.842 1.957 -3.171 0.00 0.00 -0.448 OA BRANCH 13 14 ATOM 14 C LIG 1 -0.042 3.115 -2.911 0.00 0.00 +0.209 C ATOM 15 C LIG 1 1.397 2.810 -3.269 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 8 ENDMDL MODEL 5099 REMARK Name = DCSD005643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.151 1.107 -1.707 0.00 0.00 +0.031 C ATOM 2 C LIG 1 0.875 0.121 -0.631 0.00 0.00 +0.088 C ATOM 3 N LIG 1 1.285 -1.111 -0.769 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 0.926 -2.081 0.145 0.00 0.00 +0.226 C ATOM 5 CL LIG 1 1.592 -3.637 -0.137 0.00 0.00 -0.041 Cl ATOM 6 N LIG 1 0.119 -1.868 1.110 0.00 0.00 -0.183 N ATOM 7 N LIG 1 -0.413 -2.787 2.007 0.00 0.00 -0.139 NA ATOM 8 C LIG 1 -1.179 -1.954 2.677 0.00 0.00 +0.221 A ATOM 9 N LIG 1 -1.229 -0.586 2.374 0.00 0.00 -0.203 NA ATOM 10 C LIG 1 -0.418 -0.496 1.383 0.00 0.00 +0.169 A ATOM 11 C LIG 1 0.114 0.636 0.596 0.00 0.00 +0.054 C ATOM 12 C LIG 1 -0.949 1.602 0.178 0.00 0.00 +0.009 C ATOM 13 C LIG 1 -0.854 2.321 -0.958 0.00 0.00 +0.082 C ATOM 14 C LIG 1 0.309 2.147 -1.827 0.00 0.00 +0.063 C ATOM 15 CL LIG 1 0.602 3.287 -3.103 0.00 0.00 -0.082 Cl ENDROOT BRANCH 13 16 ATOM 16 C LIG 1 -1.931 3.298 -1.339 0.00 0.00 +0.419 C ATOM 17 F LIG 1 -2.071 4.251 -0.398 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -3.115 2.674 -1.481 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.635 3.903 -2.505 0.00 0.00 -0.166 F ENDBRANCH 13 16 TORSDOF 1 ENDMDL MODEL 5100 REMARK Name = DCSD005645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.033 1.015 -1.839 0.00 0.00 -0.275 N ATOM 2 C LIG 1 -1.155 1.920 -2.103 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -2.067 2.026 -0.881 0.00 0.00 +0.118 C ATOM 4 N LIG 1 -1.341 2.404 0.332 0.00 0.00 -0.242 N ATOM 5 C LIG 1 0.093 2.133 0.353 0.00 0.00 +0.118 C ATOM 6 C LIG 1 -1.964 2.981 1.441 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -1.383 3.292 2.479 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 0.448 0.889 -0.459 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 2.202 -1.127 -3.558 0.00 0.00 +0.111 A ATOM 10 N LIG 1 1.628 -0.465 -2.533 0.00 0.00 -0.211 NA ATOM 11 C LIG 1 0.585 0.316 -2.873 0.00 0.00 +0.222 A ATOM 12 N LIG 1 0.075 0.493 -4.107 0.00 0.00 -0.195 NA ATOM 13 C LIG 1 0.697 -0.199 -5.084 0.00 0.00 +0.180 A ATOM 14 C LIG 1 1.775 -1.031 -4.867 0.00 0.00 +0.088 A ATOM 15 BR LIG 1 2.656 -2.004 -6.221 0.00 0.00 -0.044 Br BRANCH 13 16 ATOM 16 N LIG 1 0.201 -0.049 -6.402 0.00 0.00 -0.106 N ATOM 17 H LIG 1 -0.548 0.589 -6.566 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 0.671 -0.511 -7.150 0.00 0.00 +0.000 HD ENDBRANCH 13 16 ENDBRANCH 1 11 BRANCH 6 19 ATOM 19 O LIG 1 -3.310 3.158 1.251 0.00 0.00 -0.442 OA BRANCH 19 20 ATOM 20 C LIG 1 -4.029 3.738 2.344 0.00 0.00 +0.138 C ATOM 21 C LIG 1 -3.890 2.822 3.559 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -5.493 3.852 1.923 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -3.443 5.120 2.633 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 6 19 TORSDOF 4 ENDMDL MODEL 5101 REMARK Name = DCSD005646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.072 -1.222 0.751 0.00 0.00 +0.021 A ATOM 2 C LIG 1 3.189 -0.804 2.075 0.00 0.00 +0.100 A ATOM 3 N LIG 1 4.297 -1.090 2.780 0.00 0.00 -0.230 NA ATOM 4 C LIG 1 4.357 -0.662 4.054 0.00 0.00 +0.167 A ATOM 5 CL LIG 1 5.809 -1.076 4.866 0.00 0.00 -0.059 Cl ATOM 6 C LIG 1 3.329 0.041 4.623 0.00 0.00 +0.167 A ATOM 7 CL LIG 1 3.333 0.617 6.238 0.00 0.00 -0.059 Cl ATOM 8 N LIG 1 2.211 0.337 3.935 0.00 0.00 -0.230 NA ATOM 9 C LIG 1 2.132 -0.082 2.659 0.00 0.00 +0.100 A ATOM 10 C LIG 1 0.999 0.196 1.899 0.00 0.00 +0.027 A ATOM 11 C LIG 1 0.892 -0.227 0.575 0.00 0.00 +0.036 A ATOM 12 BR LIG 1 -0.659 0.166 -0.428 0.00 0.00 -0.049 Br ATOM 13 C LIG 1 1.934 -0.939 -0.002 0.00 0.00 +0.008 A ENDROOT TORSDOF 0 ENDMDL MODEL 5102 REMARK Name = DCSD005647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.033 1.015 -1.839 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.155 1.920 -2.103 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.067 2.026 -0.881 0.00 0.00 +0.118 C ATOM 4 N LIG 1 -1.341 2.404 0.332 0.00 0.00 -0.242 N ATOM 5 C LIG 1 0.093 2.133 0.353 0.00 0.00 +0.118 C ATOM 6 C LIG 1 -1.964 2.981 1.441 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -1.383 3.292 2.479 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 0.448 0.889 -0.459 0.00 0.00 +0.114 C ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 1.799 -1.115 -4.772 0.00 0.00 +0.116 A ATOM 10 N LIG 1 1.791 -1.632 -3.527 0.00 0.00 -0.238 NA ATOM 11 C LIG 1 1.173 -0.895 -2.583 0.00 0.00 +0.133 A ATOM 12 C LIG 1 0.585 0.316 -2.873 0.00 0.00 +0.152 A ATOM 13 N LIG 1 0.592 0.833 -4.118 0.00 0.00 -0.216 NA ATOM 14 C LIG 1 1.210 0.096 -5.062 0.00 0.00 +0.158 A ATOM 15 CL LIG 1 1.191 0.798 -6.628 0.00 0.00 -0.060 Cl BRANCH 9 19 ATOM 16 C LIG 1 3.926 -2.718 -7.379 0.00 0.00 +0.007 A ATOM 17 C LIG 1 3.097 -3.806 -7.215 0.00 0.00 +0.035 A ATOM 18 S LIG 1 1.886 -3.518 -6.039 0.00 0.00 -0.085 S ATOM 19 C LIG 1 2.469 -1.935 -5.747 0.00 0.00 +0.049 A ATOM 20 C LIG 1 3.563 -1.635 -6.529 0.00 0.00 +0.009 A ENDBRANCH 9 19 ENDBRANCH 1 12 BRANCH 6 21 ATOM 21 O LIG 1 -3.310 3.158 1.251 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 -4.029 3.738 2.344 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -3.890 2.822 3.559 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -5.493 3.852 1.923 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -3.443 5.120 2.633 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 4 ENDMDL MODEL 5103 REMARK Name = DCSD005649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.631 0.657 2.033 0.00 0.00 -0.155 NA ATOM 2 C LIG 1 -0.610 1.002 1.274 0.00 0.00 +0.101 C ATOM 3 C LIG 1 -0.113 1.833 0.090 0.00 0.00 +0.040 C ATOM 4 C LIG 1 0.240 0.798 -0.980 0.00 0.00 +0.098 C ATOM 5 N LIG 1 -0.530 -0.388 -0.629 0.00 0.00 -0.244 N ATOM 6 C LIG 1 -0.617 -1.541 -1.393 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -1.273 -2.531 -1.077 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 1.072 2.583 0.668 0.00 0.00 +0.022 C ATOM 9 C LIG 1 -1.227 -0.230 0.638 0.00 0.00 +0.114 C ATOM 10 C LIG 1 1.722 1.590 1.625 0.00 0.00 +0.096 C ENDROOT BRANCH 1 11 ATOM 11 S LIG 1 0.478 0.280 3.683 0.00 0.00 +0.064 S ATOM 12 O LIG 1 0.399 1.507 4.454 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 -0.521 -0.760 3.852 0.00 0.00 -0.153 OA BRANCH 11 18 ATOM 14 C LIG 1 4.614 -1.488 4.570 0.00 0.00 +0.009 A ATOM 15 C LIG 1 4.219 -0.245 5.077 0.00 0.00 +0.036 A ATOM 16 BR LIG 1 5.413 0.744 6.160 0.00 0.00 -0.049 Br ATOM 17 C LIG 1 2.957 0.266 4.792 0.00 0.00 +0.027 A ATOM 18 C LIG 1 2.059 -0.447 3.995 0.00 0.00 +0.130 A ATOM 19 C LIG 1 2.465 -1.692 3.492 0.00 0.00 +0.068 A ATOM 20 S LIG 1 1.609 -2.803 2.495 0.00 0.00 +0.014 S ATOM 21 N LIG 1 2.810 -3.940 2.409 0.00 0.00 -0.208 NA ATOM 22 C LIG 1 3.847 -3.503 3.116 0.00 0.00 +0.108 A ATOM 23 C LIG 1 3.725 -2.230 3.762 0.00 0.00 +0.029 A ENDBRANCH 11 18 ENDBRANCH 1 11 BRANCH 6 24 ATOM 24 O LIG 1 0.118 -1.448 -2.545 0.00 0.00 -0.442 OA BRANCH 24 25 ATOM 25 C LIG 1 0.090 -2.596 -3.399 0.00 0.00 +0.138 C ATOM 26 C LIG 1 0.653 -3.790 -2.629 0.00 0.00 +0.044 C ATOM 27 C LIG 1 0.958 -2.285 -4.617 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -1.356 -2.853 -3.821 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 4 ENDMDL MODEL 5104 REMARK Name = DCSD005650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.599 -0.552 1.323 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -1.541 -2.077 1.178 0.00 0.00 +0.043 C ATOM 3 C LIG 1 -0.396 -2.696 1.978 0.00 0.00 +0.099 C ATOM 4 N LIG 1 0.873 -2.041 1.663 0.00 0.00 -0.246 N ATOM 5 C LIG 1 0.895 -0.589 1.859 0.00 0.00 +0.099 C ATOM 6 C LIG 1 1.976 -2.793 1.250 0.00 0.00 +0.405 C ATOM 7 O LIG 1 1.961 -4.012 1.084 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.228 0.086 1.070 0.00 0.00 +0.043 C ENDROOT BRANCH 1 9 ATOM 9 N LIG 1 -2.086 -0.199 2.642 0.00 0.00 -0.239 N ATOM 10 H LIG 1 -2.004 -0.889 3.376 0.00 0.00 +0.000 HD BRANCH 9 16 ATOM 11 C LIG 1 -3.356 3.232 2.253 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -3.802 3.495 3.549 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -3.675 2.523 4.541 0.00 0.00 +0.031 A ATOM 14 I LIG 1 -4.340 2.915 6.469 0.00 0.00 -0.043 I ATOM 15 C LIG 1 -3.101 1.288 4.238 0.00 0.00 +0.022 A ATOM 16 C LIG 1 -2.655 1.025 2.942 0.00 0.00 +0.066 A ATOM 17 C LIG 1 -2.782 1.998 1.950 0.00 0.00 +0.016 A ENDBRANCH 9 16 ENDBRANCH 1 9 BRANCH 6 18 ATOM 18 O LIG 1 3.092 -2.026 1.045 0.00 0.00 -0.442 OA BRANCH 18 19 ATOM 19 C LIG 1 4.269 -2.723 0.619 0.00 0.00 +0.138 C ATOM 20 C LIG 1 4.646 -3.741 1.694 0.00 0.00 +0.044 C ATOM 21 C LIG 1 5.379 -1.689 0.445 0.00 0.00 +0.044 C ATOM 22 C LIG 1 3.968 -3.418 -0.708 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 6 18 TORSDOF 4 ENDMDL MODEL 5105 REMARK Name = DCSD005651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.050 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 6 BR LIG 1 -0.698 0.294 2.866 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 3.906 -2.241 2.745 0.00 0.00 -0.179 N ATOM 9 H LIG 1 4.677 -2.650 2.206 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 4.015 -2.344 4.136 0.00 0.00 +0.246 C ATOM 11 O LIG 1 3.222 -1.937 4.980 0.00 0.00 -0.273 OA ATOM 12 C LIG 1 5.281 -3.054 4.545 0.00 0.00 +0.097 C ENDBRANCH 3 8 BRANCH 2 13 ATOM 13 C LIG 1 4.033 -2.220 -0.127 0.00 0.00 +0.175 C ATOM 14 O LIG 1 5.189 -2.299 0.291 0.00 0.00 -0.291 OA ATOM 15 C LIG 1 3.743 -2.777 -1.489 0.00 0.00 +0.077 C ENDBRANCH 2 13 TORSDOF 2 ENDMDL MODEL 5106 REMARK Name = DCSD005652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.086 -0.199 2.642 0.00 0.00 -0.221 NA ATOM 2 H LIG 1 -1.800 0.750 2.869 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -5.165 -1.760 6.282 0.00 0.00 +0.405 C ATOM 4 O LIG 1 -5.619 -1.002 7.138 0.00 0.00 -0.226 OA ATOM 5 N LIG 1 -4.284 -1.367 5.271 0.00 0.00 -0.246 N ATOM 6 C LIG 1 -3.801 0.011 5.201 0.00 0.00 +0.098 C ATOM 7 C LIG 1 -4.066 0.612 3.821 0.00 0.00 +0.039 C ATOM 8 C LIG 1 -3.533 -0.270 2.687 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -3.991 -1.724 2.847 0.00 0.00 +0.039 C ATOM 10 C LIG 1 -3.745 -2.274 4.253 0.00 0.00 +0.098 C BRANCH 3 11 ATOM 11 O LIG 1 -5.475 -3.093 6.225 0.00 0.00 -0.442 OA BRANCH 11 12 ATOM 12 C LIG 1 -6.374 -3.576 7.230 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -5.739 -3.348 8.601 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -6.588 -5.067 6.978 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -7.694 -2.815 7.108 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 3 11 ENDBRANCH 1 8 BRANCH 1 16 ATOM 16 C LIG 1 -1.599 -0.552 1.323 0.00 0.00 +0.076 C ATOM 17 C LIG 1 -0.146 -1.032 1.412 0.00 0.00 +0.039 C ATOM 18 C LIG 1 0.831 0.113 1.677 0.00 0.00 +0.098 C ATOM 19 N LIG 1 0.642 1.192 0.710 0.00 0.00 -0.246 N ATOM 20 C LIG 1 -0.715 1.742 0.639 0.00 0.00 +0.098 C ATOM 21 C LIG 1 1.720 1.668 -0.042 0.00 0.00 +0.405 C ATOM 22 O LIG 1 2.860 1.210 0.014 0.00 0.00 -0.226 OA ATOM 23 C LIG 1 -1.738 0.637 0.365 0.00 0.00 +0.039 C BRANCH 21 24 ATOM 24 O LIG 1 1.375 2.711 -0.861 0.00 0.00 -0.442 OA BRANCH 24 25 ATOM 25 C LIG 1 2.426 3.256 -1.666 0.00 0.00 +0.138 C ATOM 26 C LIG 1 3.520 3.788 -0.743 0.00 0.00 +0.044 C ATOM 27 C LIG 1 1.827 4.389 -2.498 0.00 0.00 +0.044 C ATOM 28 C LIG 1 2.967 2.151 -2.573 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 16 TORSDOF 6 ENDMDL MODEL 5107 REMARK Name = DCSD005653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.086 -0.199 2.642 0.00 0.00 -0.079 NA ATOM 2 H LIG 1 -1.779 -0.811 3.398 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.599 -0.552 1.323 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -1.541 -2.077 1.178 0.00 0.00 +0.041 C ATOM 5 C LIG 1 -0.396 -2.696 1.978 0.00 0.00 +0.098 C ATOM 6 N LIG 1 0.873 -2.041 1.663 0.00 0.00 -0.246 N ATOM 7 C LIG 1 0.895 -0.589 1.859 0.00 0.00 +0.098 C ATOM 8 C LIG 1 1.976 -2.793 1.250 0.00 0.00 +0.405 C ATOM 9 O LIG 1 1.961 -4.012 1.084 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -0.228 0.086 1.070 0.00 0.00 +0.041 C BRANCH 8 11 ATOM 11 O LIG 1 3.092 -2.026 1.045 0.00 0.00 -0.442 OA BRANCH 11 12 ATOM 12 C LIG 1 4.269 -2.723 0.619 0.00 0.00 +0.138 C ATOM 13 C LIG 1 4.646 -3.741 1.694 0.00 0.00 +0.044 C ATOM 14 C LIG 1 5.379 -1.689 0.445 0.00 0.00 +0.044 C ATOM 15 C LIG 1 3.968 -3.418 -0.708 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 1 3 BRANCH 1 16 ATOM 16 S LIG 1 -3.530 0.678 2.799 0.00 0.00 +0.077 S ATOM 17 O LIG 1 -3.880 0.751 4.205 0.00 0.00 -0.152 OA ATOM 18 O LIG 1 -3.451 1.889 2.004 0.00 0.00 -0.152 OA BRANCH 16 29 ATOM 19 C LIG 1 -5.241 -0.011 0.805 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -6.166 -0.812 0.145 0.00 0.00 +0.032 A ATOM 21 BR LIG 1 -6.849 -0.201 -1.519 0.00 0.00 -0.049 Br ATOM 22 C LIG 1 -6.575 -2.030 0.699 0.00 0.00 -0.013 A ATOM 23 C LIG 1 -7.574 -2.884 -0.023 0.00 0.00 +0.032 C ATOM 24 C LIG 1 -6.045 -2.450 1.938 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -5.117 -1.626 2.579 0.00 0.00 +0.067 A ATOM 26 S LIG 1 -4.650 -2.384 4.051 0.00 0.00 +0.014 S ATOM 27 N LIG 1 -5.603 -3.728 3.878 0.00 0.00 -0.208 NA ATOM 28 C LIG 1 -6.269 -3.620 2.734 0.00 0.00 +0.107 A ATOM 29 C LIG 1 -4.700 -0.402 2.032 0.00 0.00 +0.131 A ENDBRANCH 16 29 ENDBRANCH 1 16 TORSDOF 5 ENDMDL MODEL 5108 REMARK Name = DCSD005654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.084 -2.137 0.234 0.00 0.00 +0.009 A ATOM 2 C LIG 1 0.468 -3.352 -0.199 0.00 0.00 +0.049 A ATOM 3 S LIG 1 0.087 -4.960 0.278 0.00 0.00 +0.013 S ATOM 4 N LIG 1 1.187 -5.712 -0.706 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.839 -4.778 -1.390 0.00 0.00 +0.107 A ATOM 6 C LIG 1 1.485 -3.410 -1.155 0.00 0.00 +0.024 A ATOM 7 C LIG 1 1.966 -2.199 -1.698 0.00 0.00 -0.014 A ATOM 8 C LIG 1 3.057 -2.214 -2.728 0.00 0.00 +0.032 C ATOM 9 C LIG 1 1.423 -0.982 -1.274 0.00 0.00 +0.031 A ATOM 10 BR LIG 1 2.035 0.675 -1.972 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 0.411 -0.954 -0.320 0.00 0.00 +0.007 A ENDROOT TORSDOF 0 ENDMDL MODEL 5109 REMARK Name = DCSD005655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.760 0.554 0.918 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.882 0.071 1.598 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -3.436 -1.106 1.140 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -4.593 -1.853 1.629 0.00 0.00 +0.255 C ATOM 5 O LIG 1 -5.279 -1.510 2.575 0.00 0.00 -0.270 OA ATOM 6 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.218 N ATOM 7 C LIG 1 -3.726 -2.985 -0.168 0.00 0.00 +0.255 C ATOM 8 O LIG 1 -3.523 -3.792 -1.056 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -2.911 -1.790 0.053 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -1.805 -1.332 -0.633 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -1.227 -0.141 -0.186 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.128 C BRANCH 12 13 ATOM 13 C LIG 1 -6.936 -3.670 0.115 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -7.831 -2.678 0.516 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -8.956 -2.399 -0.261 0.00 0.00 +0.034 A ATOM 16 BR LIG 1 -10.168 -1.054 0.282 0.00 0.00 -0.049 Br ATOM 17 C LIG 1 -9.184 -3.110 -1.439 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -8.288 -4.101 -1.840 0.00 0.00 -0.022 A ATOM 19 C LIG 1 -8.533 -4.862 -3.099 0.00 0.00 +0.031 C ATOM 20 C LIG 1 -7.164 -4.381 -1.063 0.00 0.00 -0.007 A ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 2 ENDMDL MODEL 5110 REMARK Name = DCSD005657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 XX LIG 1 9.082 -23.902 0.000 0.00 0.00 +0.000 Xx ATOM 2 O LIG 1 8.923 -25.416 0.000 0.00 0.00 +0.000 OA ATOM 3 C LIG 1 7.433 -25.733 0.000 0.00 0.00 +0.000 C ATOM 4 C LIG 1 7.592 -27.248 0.000 0.00 0.00 +0.000 C ATOM 5 C LIG 1 6.201 -26.628 0.000 0.00 0.00 +0.000 C ATOM 6 C LIG 1 6.672 -24.414 0.000 0.00 0.00 +0.000 C ATOM 7 C LIG 1 5.280 -25.034 0.000 0.00 0.00 +0.000 C ATOM 8 C LIG 1 5.439 -23.519 0.000 0.00 0.00 +0.000 C ATOM 9 O LIG 1 7.691 -23.282 0.000 0.00 0.00 +0.000 OA ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 10.401 -23.140 0.000 0.00 0.00 +0.000 C ATOM 11 C LIG 1 11.060 -22.759 1.319 0.00 0.00 +0.000 C ATOM 12 N LIG 1 12.380 -21.998 1.319 0.00 0.00 +0.000 NA ATOM 13 C LIG 1 13.039 -21.617 -0.000 0.00 0.00 +0.000 C ATOM 14 N LIG 1 14.329 -20.872 -0.317 0.00 0.00 +0.000 NA ATOM 15 C LIG 1 14.467 -20.793 -1.831 0.00 0.00 +0.000 C ATOM 16 C LIG 1 13.262 -21.488 -2.451 0.00 0.00 +0.000 C ATOM 17 C LIG 1 12.379 -21.998 -1.319 0.00 0.00 +0.000 C ATOM 18 C LIG 1 11.060 -22.759 -1.319 0.00 0.00 +0.000 C ENDBRANCH 1 10 TORSDOF 1 ENDMDL MODEL 5111 REMARK Name = DCSD005658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.440 1.740 -1.005 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -0.273 1.066 -0.101 0.00 0.00 +0.098 A ATOM 3 N LIG 1 -0.963 1.513 1.006 0.00 0.00 -0.231 NA ATOM 4 C LIG 1 -1.468 0.428 1.522 0.00 0.00 +0.121 A ATOM 5 N LIG 1 -1.095 -0.878 0.702 0.00 0.00 -0.313 N ATOM 6 C LIG 1 -2.309 0.374 2.746 0.00 0.00 +0.072 C ATOM 7 C LIG 1 -0.380 -0.394 -0.248 0.00 0.00 +0.079 A ATOM 8 C LIG 1 0.248 -1.197 -1.338 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.011 -0.279 -2.264 0.00 0.00 +0.036 C ATOM 10 BR LIG 1 1.860 -1.146 -3.689 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 1.091 1.055 -2.103 0.00 0.00 +0.008 C ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -1.544 -2.203 1.085 0.00 0.00 +0.131 C BRANCH 12 13 ATOM 13 C LIG 1 -0.524 -2.863 1.997 0.00 0.00 +0.143 C BRANCH 13 14 ATOM 14 N LIG 1 -1.007 -4.202 2.341 0.00 0.00 -0.167 N ATOM 15 H LIG 1 -0.748 -4.972 1.747 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -1.793 -4.455 3.431 0.00 0.00 +0.421 C ATOM 17 O LIG 1 -2.193 -3.631 4.248 0.00 0.00 -0.225 OA BRANCH 16 18 ATOM 18 O LIG 1 -2.074 -5.792 3.478 0.00 0.00 -0.441 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.894 -6.220 4.570 0.00 0.00 +0.138 C ATOM 20 C LIG 1 -2.176 -5.889 5.877 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.092 -7.728 4.433 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -4.235 -5.492 4.486 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 5 ENDMDL MODEL 5112 REMARK Name = DCSD005659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.988 1.097 -1.317 0.00 0.00 +0.027 C ATOM 2 C LIG 1 0.690 0.512 -2.615 0.00 0.00 +0.036 C ATOM 3 BR LIG 1 1.851 0.929 -4.022 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 -0.374 -0.294 -2.798 0.00 0.00 +0.008 C ATOM 5 C LIG 1 -1.351 -0.673 -1.715 0.00 0.00 +0.019 C ATOM 6 C LIG 1 -0.955 -0.024 -0.435 0.00 0.00 +0.079 A ATOM 7 N LIG 1 -1.582 -0.148 0.678 0.00 0.00 -0.313 N ATOM 8 C LIG 1 -0.704 0.752 1.645 0.00 0.00 +0.121 A ATOM 9 N LIG 1 0.315 1.300 1.043 0.00 0.00 -0.231 NA ATOM 10 C LIG 1 -1.043 0.926 3.081 0.00 0.00 +0.072 C ATOM 11 C LIG 1 0.212 0.853 -0.258 0.00 0.00 +0.099 A ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -2.766 -0.857 1.124 0.00 0.00 +0.131 C BRANCH 12 13 ATOM 13 C LIG 1 -2.402 -2.259 1.583 0.00 0.00 +0.143 C BRANCH 13 14 ATOM 14 N LIG 1 -3.626 -2.943 2.001 0.00 0.00 -0.167 N ATOM 15 H LIG 1 -4.141 -3.468 1.314 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -4.102 -2.904 3.284 0.00 0.00 +0.421 C ATOM 17 O LIG 1 -3.594 -2.313 4.231 0.00 0.00 -0.225 OA BRANCH 16 18 ATOM 18 O LIG 1 -5.254 -3.636 3.354 0.00 0.00 -0.441 OA BRANCH 18 19 ATOM 19 C LIG 1 -5.880 -3.694 4.640 0.00 0.00 +0.138 C ATOM 20 C LIG 1 -4.906 -4.334 5.628 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -7.140 -4.545 4.501 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -6.237 -2.272 5.071 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 7 12 TORSDOF 5 ENDMDL MODEL 5113 REMARK Name = DCSD005660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.091 -1.352 0.326 0.00 0.00 +0.013 A ATOM 2 C LIG 1 1.778 -1.205 -0.109 0.00 0.00 +0.035 A ATOM 3 BR LIG 1 1.023 -2.464 -1.297 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 1.026 -0.123 0.335 0.00 0.00 +0.015 A ATOM 5 C LIG 1 1.588 0.808 1.213 0.00 0.00 +0.094 A ATOM 6 C LIG 1 2.900 0.685 1.665 0.00 0.00 +0.094 A ATOM 7 N LIG 1 3.423 1.591 2.510 0.00 0.00 -0.224 NA ATOM 8 C LIG 1 4.700 1.393 2.895 0.00 0.00 +0.202 A ATOM 9 N LIG 1 5.511 0.387 2.528 0.00 0.00 -0.185 NA ATOM 10 C LIG 1 4.955 -0.501 1.683 0.00 0.00 +0.282 A ATOM 11 C LIG 1 3.649 -0.412 1.209 0.00 0.00 +0.076 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 0.756 1.924 1.650 0.00 0.00 +0.343 C ATOM 13 O LIG 1 0.867 2.488 2.744 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 -0.160 2.267 0.696 0.00 0.00 -0.445 OA BRANCH 14 15 ATOM 15 C LIG 1 -1.037 3.354 1.008 0.00 0.00 +0.209 C ATOM 16 C LIG 1 -1.972 3.585 -0.160 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 5 12 BRANCH 10 17 ATOM 17 O LIG 1 5.766 -1.537 1.295 0.00 0.00 -0.265 OA ATOM 18 H LIG 1 6.633 -1.446 1.714 0.00 0.00 +0.000 HD ENDBRANCH 10 17 TORSDOF 4 ENDMDL MODEL 5114 REMARK Name = DCSD005661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.167 1.032 1.198 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.692 -0.099 0.556 0.00 0.00 +0.105 A ATOM 3 N LIG 1 -1.191 -1.415 0.687 0.00 0.00 -0.156 NA ATOM 4 N LIG 1 -0.441 -2.194 -0.108 0.00 0.00 -0.075 N ATOM 5 H LIG 1 -0.548 -3.198 -0.237 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 0.633 -1.325 -0.816 0.00 0.00 +0.287 C ATOM 7 O LIG 1 1.426 -1.813 -1.584 0.00 0.00 -0.266 OA ATOM 8 C LIG 1 0.389 0.015 -0.322 0.00 0.00 +0.076 A ATOM 9 C LIG 1 1.031 1.203 -0.599 0.00 0.00 +0.013 A ATOM 10 C LIG 1 0.550 2.340 0.049 0.00 0.00 +0.035 A ATOM 11 BR LIG 1 1.368 4.016 -0.269 0.00 0.00 -0.049 Br ATOM 12 C LIG 1 -0.538 2.256 0.939 0.00 0.00 +0.008 A ENDROOT TORSDOF 0 ENDMDL MODEL 5115 REMARK Name = DCSD005662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.400 -0.387 -2.226 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -0.686 -1.177 -1.545 0.00 0.00 +0.021 C ATOM 3 C LIG 1 -0.836 -0.779 -0.107 0.00 0.00 +0.105 C ATOM 4 N LIG 1 -1.731 -1.270 0.706 0.00 0.00 -0.147 NA ATOM 5 N LIG 1 -1.535 -0.655 1.994 0.00 0.00 -0.142 NA ATOM 6 C LIG 1 -0.531 0.180 1.908 0.00 0.00 +0.134 C ATOM 7 I LIG 1 0.041 1.233 3.545 0.00 0.00 -0.019 I ATOM 8 C LIG 1 0.028 0.202 0.555 0.00 0.00 +0.050 C ATOM 9 C LIG 1 0.996 0.805 -0.146 0.00 0.00 +0.029 C ATOM 10 C LIG 1 1.167 0.502 -1.563 0.00 0.00 +0.006 C ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 0.477 0.419 -4.583 0.00 0.00 +0.003 A ATOM 12 C LIG 1 0.612 -0.629 -3.674 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.946 -1.906 -4.125 0.00 0.00 +0.003 A ATOM 14 C LIG 1 1.145 -2.134 -5.487 0.00 0.00 +0.037 A ATOM 15 C LIG 1 1.010 -1.086 -6.397 0.00 0.00 +0.139 A ATOM 16 C LIG 1 0.677 0.191 -5.945 0.00 0.00 +0.037 A BRANCH 15 17 ATOM 17 O LIG 1 1.205 -1.308 -7.725 0.00 0.00 -0.471 OA ATOM 18 C LIG 1 1.051 -0.192 -8.600 0.00 0.00 +0.253 C ENDBRANCH 15 17 ENDBRANCH 1 12 BRANCH 9 19 ATOM 19 S LIG 1 2.075 1.975 0.553 0.00 0.00 -0.112 S BRANCH 19 20 ATOM 20 C LIG 1 1.116 3.476 0.256 0.00 0.00 +0.086 C BRANCH 20 21 ATOM 21 C LIG 1 1.851 4.729 0.712 0.00 0.00 +0.131 C BRANCH 21 22 ATOM 22 N LIG 1 2.127 4.737 2.123 0.00 0.00 -0.168 N ATOM 23 H LIG 1 3.006 4.333 2.440 0.00 0.00 +0.000 HD ATOM 24 C LIG 1 1.271 5.260 3.074 0.00 0.00 +0.421 C ATOM 25 O LIG 1 0.182 5.777 2.846 0.00 0.00 -0.225 OA BRANCH 24 26 ATOM 26 O LIG 1 1.816 5.117 4.319 0.00 0.00 -0.441 OA BRANCH 26 27 ATOM 27 C LIG 1 1.030 5.620 5.406 0.00 0.00 +0.138 C ATOM 28 C LIG 1 0.819 7.119 5.202 0.00 0.00 +0.044 C ATOM 29 C LIG 1 1.807 5.357 6.695 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -0.306 4.878 5.423 0.00 0.00 +0.044 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 9 19 TORSDOF 8 ENDMDL MODEL 5116 REMARK Name = DCSD005663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.355 -1.105 1.815 0.00 0.00 +0.020 A ATOM 2 C LIG 1 0.205 -1.662 2.970 0.00 0.00 +0.088 A ATOM 3 N LIG 1 -0.633 -2.339 3.877 0.00 0.00 -0.224 NA ATOM 4 C LIG 1 -0.076 -2.838 4.929 0.00 0.00 +0.202 A ATOM 5 N LIG 1 1.266 -2.756 5.225 0.00 0.00 -0.185 N ATOM 6 H LIG 1 1.601 -3.184 6.082 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 2.178 -2.114 4.404 0.00 0.00 +0.282 A ATOM 8 O LIG 1 3.377 -2.027 4.642 0.00 0.00 -0.265 OA ATOM 9 C LIG 1 1.587 -1.524 3.182 0.00 0.00 +0.076 A ATOM 10 C LIG 1 2.392 -0.847 2.262 0.00 0.00 +0.013 A ATOM 11 C LIG 1 1.816 -0.299 1.117 0.00 0.00 +0.035 A ATOM 12 BR LIG 1 2.893 0.620 -0.136 0.00 0.00 -0.049 Br ATOM 13 C LIG 1 0.446 -0.428 0.893 0.00 0.00 +0.008 A ENDROOT TORSDOF 0 ENDMDL MODEL 5117 REMARK Name = DCSD005664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.843 0.527 2.342 0.00 0.00 +0.200 A ATOM 2 N LIG 1 1.221 1.613 1.623 0.00 0.00 -0.206 NA ATOM 3 C LIG 1 0.938 1.571 0.301 0.00 0.00 +0.173 A ATOM 4 C LIG 1 0.306 0.499 -0.276 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -0.110 0.188 -1.637 0.00 0.00 +0.030 C ATOM 6 I LIG 1 0.081 1.271 -3.327 0.00 0.00 -0.043 I ATOM 7 C LIG 1 -0.684 -1.029 -1.600 0.00 0.00 -0.015 C ATOM 8 C LIG 1 -0.703 -1.640 -0.213 0.00 0.00 +0.063 C ATOM 9 C LIG 1 -0.032 -0.544 0.575 0.00 0.00 +0.068 A ATOM 10 N LIG 1 0.220 -0.580 1.891 0.00 0.00 -0.228 NA ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 1.319 2.681 -0.480 0.00 0.00 -0.107 N ATOM 12 H LIG 1 1.821 3.432 -0.050 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 1.167 2.658 -1.469 0.00 0.00 +0.000 HD ENDBRANCH 3 11 BRANCH 8 14 ATOM 14 C LIG 1 -2.115 -1.930 0.274 0.00 0.00 +0.010 C ATOM 15 C LIG 1 -2.743 -3.070 -0.529 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -2.986 -0.676 0.188 0.00 0.00 +0.001 C ENDBRANCH 8 14 TORSDOF 2 ENDMDL MODEL 5118 REMARK Name = DCSD005665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.142 N ATOM 2 H LIG 1 -1.229 -0.595 5.339 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.425 C ATOM 4 O LIG 1 -1.248 -2.304 2.643 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -3.040 -3.294 4.648 0.00 0.00 +0.017 A ATOM 6 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.076 A ATOM 7 C LIG 1 -2.970 -1.956 6.659 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -3.924 -2.788 7.245 0.00 0.00 -0.014 A ATOM 9 C LIG 1 -4.368 -2.478 8.638 0.00 0.00 +0.032 C ATOM 10 C LIG 1 -4.435 -3.873 6.534 0.00 0.00 +0.031 A ATOM 11 BR LIG 1 -5.731 -5.033 7.289 0.00 0.00 -0.049 Br ATOM 12 C LIG 1 -3.993 -4.126 5.235 0.00 0.00 +0.008 A ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 0.560 -0.398 2.071 0.00 0.00 +0.138 C ATOM 15 C LIG 1 1.350 -1.693 1.891 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.500 0.806 2.093 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -0.489 -0.242 0.971 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 5119 REMARK Name = DCSD005666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.418 -1.718 1.881 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.756 -1.297 0.462 0.00 0.00 +0.019 C ATOM 3 C LIG 1 0.006 -0.059 0.098 0.00 0.00 +0.091 A ATOM 4 N LIG 1 0.030 0.558 -1.029 0.00 0.00 -0.164 N ATOM 5 N LIG 1 -0.817 1.762 -1.044 0.00 0.00 -0.159 NA ATOM 6 C LIG 1 -1.308 1.758 0.164 0.00 0.00 +0.123 A ATOM 7 C LIG 1 0.857 0.138 -2.294 0.00 0.00 +0.437 C ATOM 8 O LIG 1 1.550 -0.864 -2.232 0.00 0.00 -0.221 OA ATOM 9 C LIG 1 -0.869 0.652 1.001 0.00 0.00 +0.044 A ATOM 10 C LIG 1 -1.072 0.216 2.245 0.00 0.00 +0.033 C ATOM 11 I LIG 1 -2.316 1.217 3.560 0.00 0.00 -0.042 I ATOM 12 C LIG 1 -0.407 -1.007 2.680 0.00 0.00 +0.006 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 0.245 -4.031 2.794 0.00 0.00 +0.003 A ATOM 14 C LIG 1 1.045 -2.966 2.380 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.434 -3.074 2.436 0.00 0.00 +0.003 A ATOM 16 C LIG 1 3.024 -4.248 2.905 0.00 0.00 +0.037 A ATOM 17 C LIG 1 2.224 -5.313 3.319 0.00 0.00 +0.139 A ATOM 18 C LIG 1 0.834 -5.204 3.264 0.00 0.00 +0.037 A BRANCH 17 19 ATOM 19 O LIG 1 2.799 -6.458 3.778 0.00 0.00 -0.471 OA ATOM 20 C LIG 1 4.225 -6.501 3.808 0.00 0.00 +0.253 C ENDBRANCH 17 19 ENDBRANCH 1 14 BRANCH 7 21 ATOM 21 O LIG 1 0.692 0.977 -3.349 0.00 0.00 -0.439 OA BRANCH 21 22 ATOM 22 C LIG 1 1.430 0.629 -4.525 0.00 0.00 +0.138 C ATOM 23 C LIG 1 2.920 0.642 -4.186 0.00 0.00 +0.044 C ATOM 24 C LIG 1 1.112 1.674 -5.593 0.00 0.00 +0.044 C ATOM 25 C LIG 1 0.988 -0.760 -4.983 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 4 ENDMDL MODEL 5120 REMARK Name = DCSD005667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.732 -3.405 0.478 0.00 0.00 +0.208 A ATOM 2 C LIG 1 2.594 -2.193 0.435 0.00 0.00 +0.235 A ATOM 3 O LIG 1 3.813 -2.263 0.547 0.00 0.00 -0.283 OA ATOM 4 C LIG 1 1.919 -0.894 0.252 0.00 0.00 +0.086 A ATOM 5 C LIG 1 0.591 -0.894 0.138 0.00 0.00 +0.183 A ATOM 6 O LIG 1 -0.202 -2.011 0.178 0.00 0.00 -0.451 OA ATOM 7 C LIG 1 0.397 -3.255 0.352 0.00 0.00 +0.163 A ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 2.332 -4.632 0.648 0.00 0.00 -0.465 OA BRANCH 8 9 ATOM 9 C LIG 1 2.677 -5.243 -0.573 0.00 0.00 +0.232 C BRANCH 9 13 ATOM 10 C LIG 1 4.436 -9.073 0.228 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.058 -8.963 0.045 0.00 0.00 -0.000 A ATOM 12 C LIG 1 2.486 -7.718 -0.215 0.00 0.00 -0.001 A ATOM 13 C LIG 1 3.293 -6.583 -0.293 0.00 0.00 +0.021 A ATOM 14 C LIG 1 4.671 -6.693 -0.110 0.00 0.00 -0.001 A ATOM 15 C LIG 1 5.243 -7.938 0.150 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 7 16 ATOM 16 C LIG 1 -0.583 -4.385 0.379 0.00 0.00 +0.105 C BRANCH 16 17 ATOM 17 C LIG 1 -1.397 -4.486 -0.918 0.00 0.00 +0.182 C BRANCH 17 18 ATOM 18 C LIG 1 -2.042 -5.846 -1.063 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -2.408 -6.568 0.073 0.00 0.00 -0.002 A ATOM 20 C LIG 1 -3.003 -7.823 -0.060 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -3.232 -8.356 -1.329 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.866 -7.634 -2.464 0.00 0.00 -0.000 A ATOM 23 C LIG 1 -2.271 -6.379 -2.332 0.00 0.00 -0.002 A ENDBRANCH 17 18 BRANCH 17 24 ATOM 24 O LIG 1 -2.430 -3.500 -0.930 0.00 0.00 -0.218 OA ATOM 25 H LIG 1 -3.009 -3.701 -0.180 0.00 0.00 +0.000 HD ENDBRANCH 17 24 ENDBRANCH 16 17 ENDBRANCH 7 16 TORSDOF 7 ENDMDL MODEL 5121 REMARK Name = DCSD005669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.911 -1.354 0.694 0.00 0.00 +0.182 A ATOM 2 O LIG 1 1.899 -0.417 0.586 0.00 0.00 -0.447 OA ATOM 3 C LIG 1 0.708 -0.816 0.031 0.00 0.00 +0.183 A ATOM 4 C LIG 1 0.445 -2.046 -0.414 0.00 0.00 +0.086 A ATOM 5 C LIG 1 1.509 -3.066 -0.309 0.00 0.00 +0.235 A ATOM 6 O LIG 1 1.329 -4.214 -0.699 0.00 0.00 -0.283 OA ATOM 7 C LIG 1 2.799 -2.630 0.291 0.00 0.00 +0.212 A ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 4.214 0.464 1.676 0.00 0.00 +0.003 C ATOM 9 C LIG 1 4.106 -0.814 1.289 0.00 0.00 +0.041 C BRANCH 8 13 ATOM 10 C LIG 1 7.694 2.199 3.421 0.00 0.00 +0.000 A ATOM 11 C LIG 1 6.727 3.015 2.835 0.00 0.00 +0.000 A ATOM 12 C LIG 1 5.588 2.447 2.264 0.00 0.00 +0.000 A ATOM 13 C LIG 1 5.417 1.063 2.279 0.00 0.00 +0.000 A ATOM 14 C LIG 1 6.384 0.247 2.866 0.00 0.00 +0.000 A ATOM 15 C LIG 1 7.523 0.815 3.437 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 1 9 BRANCH 7 16 ATOM 16 O LIG 1 3.814 -3.553 0.406 0.00 0.00 -0.464 OA BRANCH 16 17 ATOM 17 C LIG 1 3.780 -4.251 1.628 0.00 0.00 +0.232 C BRANCH 17 18 ATOM 18 C LIG 1 4.936 -5.207 1.678 0.00 0.00 +0.021 A ATOM 19 C LIG 1 6.158 -4.795 2.209 0.00 0.00 -0.001 A ATOM 20 C LIG 1 7.233 -5.683 2.256 0.00 0.00 -0.000 A ATOM 21 C LIG 1 7.085 -6.983 1.772 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.862 -7.394 1.241 0.00 0.00 -0.000 A ATOM 23 C LIG 1 4.788 -6.506 1.194 0.00 0.00 -0.001 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 7 16 TORSDOF 5 ENDMDL MODEL 5122 REMARK Name = DCSD005670 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.166 -3.288 0.380 0.00 0.00 +0.219 A ATOM 2 C LIG 1 5.998 -3.720 1.535 0.00 0.00 +0.236 A ATOM 3 O LIG 1 5.516 -4.300 2.502 0.00 0.00 -0.283 OA ATOM 4 C LIG 1 7.443 -3.418 1.465 0.00 0.00 +0.086 A ATOM 5 C LIG 1 7.900 -2.787 0.382 0.00 0.00 +0.183 A ATOM 6 O LIG 1 7.130 -2.390 -0.683 0.00 0.00 -0.441 OA ATOM 7 C LIG 1 5.774 -2.661 -0.640 0.00 0.00 +0.262 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 4.980 -2.198 -1.844 0.00 0.00 +0.425 C ATOM 9 O LIG 1 4.515 -1.027 -1.760 0.00 0.00 -0.237 OA ATOM 10 O LIG 1 4.886 -3.042 -2.779 0.00 0.00 -0.237 OA ENDBRANCH 7 8 BRANCH 1 11 ATOM 11 O LIG 1 3.815 -3.550 0.407 0.00 0.00 -0.464 OA BRANCH 11 12 ATOM 12 C LIG 1 3.490 -4.797 -0.161 0.00 0.00 +0.232 C BRANCH 12 16 ATOM 13 C LIG 1 -0.766 -5.324 -0.036 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.170 -4.719 -1.143 0.00 0.00 -0.000 A ATOM 15 C LIG 1 1.214 -4.548 -1.183 0.00 0.00 -0.001 A ATOM 16 C LIG 1 2.001 -4.982 -0.117 0.00 0.00 +0.021 A ATOM 17 C LIG 1 1.405 -5.587 0.990 0.00 0.00 -0.001 A ATOM 18 C LIG 1 0.022 -5.758 1.030 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 5123 REMARK Name = DCSD005671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.669 -0.647 -3.762 0.00 0.00 +0.013 A ATOM 2 C LIG 1 1.776 -1.848 -4.448 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 1.342 -3.485 -3.625 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 2.213 -1.800 -5.757 0.00 0.00 +0.106 A ATOM 5 N LIG 1 2.541 -0.659 -6.408 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 2.437 0.505 -5.740 0.00 0.00 +0.120 A ATOM 7 C LIG 1 2.761 1.706 -6.358 0.00 0.00 +0.180 A ATOM 8 C LIG 1 2.644 2.892 -5.646 0.00 0.00 +0.193 A ATOM 9 N LIG 1 2.229 2.969 -4.366 0.00 0.00 -0.220 NA ATOM 10 C LIG 1 1.916 1.798 -3.775 0.00 0.00 +0.152 A ATOM 11 C LIG 1 2.001 0.554 -4.405 0.00 0.00 +0.054 A ENDROOT BRANCH 10 12 ATOM 12 N LIG 1 1.475 1.924 -2.403 0.00 0.00 -0.178 N ATOM 13 S LIG 1 2.759 2.166 -1.272 0.00 0.00 +0.058 S ATOM 14 O LIG 1 3.753 1.121 -1.429 0.00 0.00 -0.154 OA ATOM 15 O LIG 1 3.150 3.563 -1.268 0.00 0.00 -0.154 OA ATOM 16 C LIG 1 1.862 1.832 0.231 0.00 0.00 +0.173 C ATOM 17 C LIG 1 0.596 2.670 0.335 0.00 0.00 +0.029 C ATOM 18 C LIG 1 -0.361 2.411 -0.829 0.00 0.00 +0.025 C ATOM 19 C LIG 1 0.255 2.756 -2.182 0.00 0.00 +0.117 C ENDBRANCH 10 12 BRANCH 7 20 ATOM 20 O LIG 1 3.189 1.718 -7.652 0.00 0.00 -0.468 OA ATOM 21 C LIG 1 4.594 1.604 -7.870 0.00 0.00 +0.253 C ENDBRANCH 7 20 BRANCH 8 22 ATOM 22 C LIG 1 2.974 4.170 -6.260 0.00 0.00 +0.362 C ATOM 23 O LIG 1 2.857 4.417 -7.467 0.00 0.00 -0.243 OA BRANCH 22 24 ATOM 24 O LIG 1 3.430 5.068 -5.335 0.00 0.00 -0.440 OA ATOM 25 C LIG 1 3.788 6.368 -5.817 0.00 0.00 +0.256 C ENDBRANCH 22 24 ENDBRANCH 8 22 TORSDOF 4 ENDMDL MODEL 5124 REMARK Name = DCSD005672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.773 -1.848 -4.447 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.211 -1.800 -5.756 0.00 0.00 +0.099 A ATOM 3 N LIG 1 2.541 -0.661 -6.407 0.00 0.00 -0.240 NA ATOM 4 C LIG 1 2.437 0.504 -5.740 0.00 0.00 +0.122 A ATOM 5 C LIG 1 2.762 1.704 -6.358 0.00 0.00 +0.215 A ATOM 6 C LIG 1 2.646 2.891 -5.646 0.00 0.00 +0.196 A ATOM 7 N LIG 1 2.230 2.969 -4.366 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.916 1.798 -3.775 0.00 0.00 +0.152 A ATOM 9 C LIG 1 2.000 0.553 -4.404 0.00 0.00 +0.054 A ATOM 10 C LIG 1 1.667 -0.647 -3.762 0.00 0.00 +0.006 A ENDROOT BRANCH 8 11 ATOM 11 N LIG 1 1.475 1.924 -2.403 0.00 0.00 -0.178 N ATOM 12 S LIG 1 2.759 2.165 -1.272 0.00 0.00 +0.058 S ATOM 13 O LIG 1 3.753 1.120 -1.429 0.00 0.00 -0.154 OA ATOM 14 O LIG 1 3.151 3.562 -1.268 0.00 0.00 -0.154 OA ATOM 15 C LIG 1 1.862 1.832 0.231 0.00 0.00 +0.173 C ATOM 16 C LIG 1 0.596 2.670 0.335 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -0.361 2.412 -0.829 0.00 0.00 +0.025 C ATOM 18 C LIG 1 0.256 2.756 -2.182 0.00 0.00 +0.117 C ENDBRANCH 8 11 BRANCH 6 19 ATOM 19 C LIG 1 2.978 4.168 -6.260 0.00 0.00 +0.362 C ATOM 20 O LIG 1 3.827 4.318 -7.147 0.00 0.00 -0.243 OA BRANCH 19 21 ATOM 21 O LIG 1 2.231 5.187 -5.734 0.00 0.00 -0.440 OA ATOM 22 C LIG 1 2.466 6.498 -6.259 0.00 0.00 +0.256 C ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 5 23 ATOM 23 O LIG 1 3.192 1.716 -7.651 0.00 0.00 -0.338 OA BRANCH 23 24 ATOM 24 S LIG 1 2.181 1.854 -8.933 0.00 0.00 +0.152 S ATOM 25 O LIG 1 1.725 0.524 -9.292 0.00 0.00 -0.131 OA ATOM 26 O LIG 1 1.252 2.941 -8.695 0.00 0.00 -0.131 OA BRANCH 24 27 ATOM 27 C LIG 1 3.224 2.401 -10.251 0.00 0.00 +0.145 A ATOM 28 C LIG 1 3.409 3.766 -10.472 0.00 0.00 +0.022 A ATOM 29 C LIG 1 4.231 4.199 -11.513 0.00 0.00 -0.003 A ATOM 30 C LIG 1 4.866 3.266 -12.333 0.00 0.00 -0.022 A ATOM 31 C LIG 1 5.745 3.729 -13.446 0.00 0.00 +0.031 C ATOM 32 C LIG 1 4.680 1.901 -12.112 0.00 0.00 -0.003 A ATOM 33 C LIG 1 3.859 1.469 -11.071 0.00 0.00 +0.022 A ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 5 23 TORSDOF 6 ENDMDL MODEL 5125 REMARK Name = DCSD005673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.773 -1.848 -4.447 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.211 -1.800 -5.756 0.00 0.00 +0.099 A ATOM 3 N LIG 1 2.541 -0.661 -6.407 0.00 0.00 -0.240 NA ATOM 4 C LIG 1 2.437 0.504 -5.740 0.00 0.00 +0.125 A ATOM 5 C LIG 1 2.762 1.704 -6.358 0.00 0.00 +0.237 A ATOM 6 C LIG 1 2.646 2.891 -5.646 0.00 0.00 +0.198 A ATOM 7 N LIG 1 2.230 2.969 -4.366 0.00 0.00 -0.219 NA ATOM 8 C LIG 1 1.916 1.798 -3.775 0.00 0.00 +0.152 A ATOM 9 C LIG 1 2.000 0.553 -4.404 0.00 0.00 +0.054 A ATOM 10 C LIG 1 1.667 -0.647 -3.762 0.00 0.00 +0.006 A ENDROOT BRANCH 8 11 ATOM 11 N LIG 1 1.475 1.924 -2.403 0.00 0.00 -0.178 N ATOM 12 S LIG 1 2.759 2.165 -1.272 0.00 0.00 +0.058 S ATOM 13 O LIG 1 3.753 1.120 -1.429 0.00 0.00 -0.154 OA ATOM 14 O LIG 1 3.151 3.562 -1.268 0.00 0.00 -0.154 OA ATOM 15 C LIG 1 1.862 1.832 0.231 0.00 0.00 +0.173 C ATOM 16 C LIG 1 0.596 2.670 0.335 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -0.361 2.412 -0.829 0.00 0.00 +0.025 C ATOM 18 C LIG 1 0.256 2.756 -2.182 0.00 0.00 +0.117 C ENDBRANCH 8 11 BRANCH 5 19 ATOM 19 O LIG 1 3.192 1.716 -7.651 0.00 0.00 -0.283 OA ATOM 20 H LIG 1 3.218 0.813 -8.003 0.00 0.00 +0.000 HD ENDBRANCH 5 19 BRANCH 6 21 ATOM 21 C LIG 1 2.978 4.168 -6.260 0.00 0.00 +0.363 C ATOM 22 O LIG 1 3.376 4.303 -7.424 0.00 0.00 -0.243 OA BRANCH 21 23 ATOM 23 O LIG 1 2.792 5.207 -5.389 0.00 0.00 -0.440 OA ATOM 24 C LIG 1 3.085 6.520 -5.878 0.00 0.00 +0.256 C ENDBRANCH 21 23 ENDBRANCH 6 21 TORSDOF 4 ENDMDL MODEL 5126 REMARK Name = DCSD005674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.775 -1.848 -4.448 0.00 0.00 +0.088 A ATOM 2 C LIG 1 2.212 -1.800 -5.757 0.00 0.00 +0.109 A ATOM 3 N LIG 1 2.541 -0.659 -6.409 0.00 0.00 -0.240 NA ATOM 4 C LIG 1 2.437 0.505 -5.740 0.00 0.00 +0.120 A ATOM 5 C LIG 1 2.761 1.706 -6.358 0.00 0.00 +0.180 A ATOM 6 C LIG 1 2.645 2.892 -5.646 0.00 0.00 +0.193 A ATOM 7 N LIG 1 2.229 2.969 -4.366 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.916 1.798 -3.775 0.00 0.00 +0.152 A ATOM 9 C LIG 1 2.000 0.554 -4.405 0.00 0.00 +0.054 A ATOM 10 C LIG 1 1.668 -0.647 -3.763 0.00 0.00 +0.016 A ENDROOT BRANCH 8 11 ATOM 11 N LIG 1 1.475 1.924 -2.403 0.00 0.00 -0.178 N ATOM 12 S LIG 1 2.759 2.165 -1.272 0.00 0.00 +0.058 S ATOM 13 O LIG 1 3.753 1.120 -1.429 0.00 0.00 -0.154 OA ATOM 14 O LIG 1 3.151 3.562 -1.268 0.00 0.00 -0.154 OA ATOM 15 C LIG 1 1.862 1.832 0.231 0.00 0.00 +0.173 C ATOM 16 C LIG 1 0.596 2.670 0.335 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -0.361 2.411 -0.829 0.00 0.00 +0.025 C ATOM 18 C LIG 1 0.255 2.756 -2.182 0.00 0.00 +0.117 C ENDBRANCH 8 11 BRANCH 1 19 ATOM 19 C LIG 1 1.446 -3.088 -3.825 0.00 0.00 +0.102 C ATOM 20 N LIG 1 1.179 -4.097 -3.318 0.00 0.00 -0.191 NA ENDBRANCH 1 19 BRANCH 5 21 ATOM 21 O LIG 1 3.189 1.718 -7.652 0.00 0.00 -0.468 OA ATOM 22 C LIG 1 4.594 1.604 -7.870 0.00 0.00 +0.253 C ENDBRANCH 5 21 BRANCH 6 23 ATOM 23 C LIG 1 2.974 4.170 -6.260 0.00 0.00 +0.362 C ATOM 24 O LIG 1 2.857 4.417 -7.467 0.00 0.00 -0.243 OA BRANCH 23 25 ATOM 25 O LIG 1 3.431 5.068 -5.335 0.00 0.00 -0.440 OA ATOM 26 C LIG 1 3.788 6.368 -5.817 0.00 0.00 +0.256 C ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 5 ENDMDL MODEL 5127 REMARK Name = DCSD005676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.668 -0.647 -3.762 0.00 0.00 -0.001 A ATOM 2 C LIG 1 1.775 -1.848 -4.448 0.00 0.00 +0.004 A ATOM 3 C LIG 1 2.212 -1.800 -5.757 0.00 0.00 +0.092 A ATOM 4 N LIG 1 2.541 -0.659 -6.409 0.00 0.00 -0.241 NA ATOM 5 C LIG 1 2.437 0.505 -5.740 0.00 0.00 +0.119 A ATOM 6 C LIG 1 2.761 1.706 -6.358 0.00 0.00 +0.180 A ATOM 7 C LIG 1 2.645 2.892 -5.646 0.00 0.00 +0.193 A ATOM 8 N LIG 1 2.229 2.969 -4.366 0.00 0.00 -0.220 NA ATOM 9 C LIG 1 1.916 1.798 -3.775 0.00 0.00 +0.152 A ATOM 10 C LIG 1 2.000 0.554 -4.405 0.00 0.00 +0.053 A ENDROOT BRANCH 9 11 ATOM 11 N LIG 1 1.475 1.924 -2.403 0.00 0.00 -0.178 N ATOM 12 S LIG 1 2.759 2.165 -1.272 0.00 0.00 +0.058 S ATOM 13 O LIG 1 3.753 1.120 -1.429 0.00 0.00 -0.154 OA ATOM 14 O LIG 1 3.151 3.562 -1.268 0.00 0.00 -0.154 OA ATOM 15 C LIG 1 1.862 1.832 0.231 0.00 0.00 +0.173 C ATOM 16 C LIG 1 0.596 2.670 0.335 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -0.361 2.411 -0.829 0.00 0.00 +0.025 C ATOM 18 C LIG 1 0.255 2.756 -2.182 0.00 0.00 +0.117 C ENDBRANCH 9 11 BRANCH 2 19 ATOM 19 C LIG 1 1.443 -3.100 -3.819 0.00 0.00 +0.046 A ATOM 20 N LIG 1 1.529 -4.303 -4.444 0.00 0.00 -0.289 N ATOM 21 H LIG 1 1.817 -4.534 -5.388 0.00 0.00 +0.000 HD ATOM 22 N LIG 1 1.155 -5.278 -3.605 0.00 0.00 -0.218 NA ATOM 23 N LIG 1 0.845 -4.657 -2.474 0.00 0.00 -0.218 NA ATOM 24 N LIG 1 1.019 -3.297 -2.592 0.00 0.00 -0.289 NA ENDBRANCH 2 19 BRANCH 6 25 ATOM 25 O LIG 1 3.189 1.718 -7.652 0.00 0.00 -0.468 OA ATOM 26 C LIG 1 4.594 1.603 -7.870 0.00 0.00 +0.253 C ENDBRANCH 6 25 BRANCH 7 27 ATOM 27 C LIG 1 2.975 4.170 -6.259 0.00 0.00 +0.362 C ATOM 28 O LIG 1 2.858 4.417 -7.466 0.00 0.00 -0.243 OA BRANCH 27 29 ATOM 29 O LIG 1 3.431 5.068 -5.334 0.00 0.00 -0.440 OA ATOM 30 C LIG 1 3.789 6.368 -5.817 0.00 0.00 +0.256 C ENDBRANCH 27 29 ENDBRANCH 7 27 TORSDOF 5 ENDMDL MODEL 5128 REMARK Name = DCSD005677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.007 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.090 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.102 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.247 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.078 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.016 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.084 0.155 -0.363 0.00 0.00 +0.420 C ATOM 8 F LIG 1 -1.259 0.854 -0.378 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -0.207 -0.782 -1.351 0.00 0.00 -0.166 F ATOM 10 F LIG 1 0.863 1.029 -0.821 0.00 0.00 -0.166 F ENDBRANCH 2 7 BRANCH 5 11 ATOM 11 C LIG 1 0.981 -2.130 4.757 0.00 0.00 +0.155 C BRANCH 11 12 ATOM 12 N LIG 1 1.986 -3.160 4.706 0.00 0.00 -0.124 NA ATOM 13 H LIG 1 2.793 -3.028 4.119 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 1.973 -3.891 5.398 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 5129 REMARK Name = DCSD005678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.767 -0.485 -0.426 0.00 0.00 +0.276 C ATOM 2 N LIG 1 0.606 0.835 -0.794 0.00 0.00 -0.108 NA ATOM 3 N LIG 1 -0.232 1.357 -0.027 0.00 0.00 -0.130 NA ATOM 4 C LIG 1 -0.661 0.348 0.940 0.00 0.00 +0.164 C ATOM 5 C LIG 1 -2.159 0.128 0.827 0.00 0.00 +0.076 C ATOM 6 N LIG 1 0.051 -0.881 0.590 0.00 0.00 -0.193 NA ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 1.628 -1.301 -1.109 0.00 0.00 -0.085 N ATOM 8 H LIG 1 2.137 -0.918 -1.873 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.714 -2.248 -0.817 0.00 0.00 +0.000 HD ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 5130 REMARK Name = DCSD005679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.125 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.020 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.093 S ATOM 8 O LIG 1 -1.186 1.243 1.935 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 -0.148 0.599 4.139 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 -1.649 -1.097 2.908 0.00 0.00 +0.039 NA ATOM 11 H LIG 1 -2.493 -1.090 2.324 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.786 -1.530 3.830 0.00 0.00 +0.000 HD ENDBRANCH 7 10 ENDBRANCH 5 7 BRANCH 2 13 ATOM 13 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.136 C BRANCH 13 14 ATOM 14 N LIG 1 3.737 -3.514 -0.705 0.00 0.00 -0.126 NA ATOM 15 H LIG 1 2.833 -3.628 -1.133 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 4.466 -4.188 -0.863 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 2 13 TORSDOF 4 ENDMDL MODEL 5131 REMARK Name = DCSD005680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.020 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.125 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.024 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.073 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.004 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.390 0.129 2.674 0.00 0.00 +0.419 C ATOM 8 F LIG 1 -0.011 1.140 3.509 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -1.078 -0.754 3.457 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -1.327 0.673 1.843 0.00 0.00 -0.166 F ENDBRANCH 5 7 BRANCH 3 11 ATOM 11 S LIG 1 4.176 -2.395 2.903 0.00 0.00 +0.093 S ATOM 12 O LIG 1 4.208 -1.809 4.237 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 5.376 -2.381 2.078 0.00 0.00 -0.150 OA BRANCH 11 14 ATOM 14 N LIG 1 3.609 -4.003 3.025 0.00 0.00 +0.039 NA ATOM 15 H LIG 1 3.286 -4.332 3.942 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 4.084 -4.724 2.469 0.00 0.00 +0.000 HD ENDBRANCH 11 14 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 5132 REMARK Name = DCSD005681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.125 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.021 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.567 0.223 2.786 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 2 8 ATOM 8 S LIG 1 4.271 -2.349 -0.235 0.00 0.00 +0.093 S ATOM 9 O LIG 1 3.838 -2.713 -1.577 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 4.870 -3.355 0.630 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 N LIG 1 5.333 -1.014 -0.345 0.00 0.00 +0.039 NA ATOM 12 H LIG 1 5.470 -0.582 -1.267 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 6.177 -1.021 0.240 0.00 0.00 +0.000 HD ENDBRANCH 8 11 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 5133 REMARK Name = DCSD005682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.038 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.139 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.125 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.023 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.587 0.233 2.798 0.00 0.00 +0.093 S ATOM 8 O LIG 1 -0.699 -0.393 4.108 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 -1.734 0.245 1.901 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 -0.030 1.835 3.002 0.00 0.00 +0.039 NA ATOM 11 H LIG 1 0.238 2.136 3.948 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -0.470 2.574 2.441 0.00 0.00 +0.000 HD ENDBRANCH 7 10 ENDBRANCH 5 7 BRANCH 2 13 ATOM 13 O LIG 1 3.974 -2.190 -0.049 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 3.954 -2.133 -1.474 0.00 0.00 +0.253 C ENDBRANCH 2 13 TORSDOF 3 ENDMDL MODEL 5134 REMARK Name = DCSD005684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.781 -3.983 -8.714 0.00 0.00 +0.221 C ATOM 2 O LIG 1 0.084 -4.186 -7.475 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 0.976 -3.898 -6.402 0.00 0.00 +0.264 C ATOM 4 S LIG 1 2.245 -2.747 -6.949 0.00 0.00 -0.096 S ATOM 5 C LIG 1 1.553 -2.671 -8.610 0.00 0.00 +0.114 C ENDROOT BRANCH 1 12 ATOM 6 C LIG 1 -2.046 -3.456 -11.248 0.00 0.00 +0.057 A ATOM 7 C LIG 1 -1.485 -3.884 -12.389 0.00 0.00 +0.176 A ATOM 8 N LIG 1 -0.196 -4.359 -12.422 0.00 0.00 -0.174 N ATOM 9 H LIG 1 0.175 -4.670 -13.314 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 0.594 -4.423 -11.295 0.00 0.00 +0.353 A ATOM 11 O LIG 1 1.746 -4.828 -11.227 0.00 0.00 -0.244 OA ATOM 12 N LIG 1 -0.050 -3.920 -9.925 0.00 0.00 -0.255 N ATOM 13 C LIG 1 -1.262 -3.495 -9.997 0.00 0.00 +0.085 A BRANCH 7 14 ATOM 14 N LIG 1 -2.203 -3.854 -13.559 0.00 0.00 -0.107 N ATOM 15 H LIG 1 -1.763 -4.177 -14.388 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -3.134 -3.511 -13.529 0.00 0.00 +0.000 HD ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 3 17 ATOM 17 C LIG 1 0.169 -3.256 -5.330 0.00 0.00 +0.355 C ATOM 18 O LIG 1 -1.031 -3.030 -5.417 0.00 0.00 -0.246 OA BRANCH 17 19 ATOM 19 O LIG 1 0.967 -2.970 -4.259 0.00 0.00 -0.450 OA BRANCH 19 20 ATOM 20 C LIG 1 0.318 -2.348 -3.153 0.00 0.00 +0.169 C ATOM 21 C LIG 1 1.024 -2.759 -1.851 0.00 0.00 +0.040 C ATOM 22 C LIG 1 0.439 -2.005 -0.651 0.00 0.00 +0.004 C ATOM 23 C LIG 1 0.471 -0.492 -0.859 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -0.243 -0.084 -2.152 0.00 0.00 +0.004 C ATOM 25 C LIG 1 -0.159 1.427 -2.361 0.00 0.00 +0.000 C ATOM 26 C LIG 1 0.345 -0.831 -3.353 0.00 0.00 +0.044 C BRANCH 21 27 ATOM 27 C LIG 1 0.938 -4.271 -1.623 0.00 0.00 +0.004 C ATOM 28 C LIG 1 -0.518 -4.704 -1.476 0.00 0.00 +0.000 C ATOM 29 C LIG 1 1.747 -4.671 -0.393 0.00 0.00 +0.000 C ENDBRANCH 21 27 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 3 17 TORSDOF 6 ENDMDL MODEL 5135 REMARK Name = DCSD005685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.126 -2.484 -2.057 0.00 0.00 -0.272 NA ATOM 2 C LIG 1 1.415 -3.476 -1.012 0.00 0.00 +0.074 C ATOM 3 C LIG 1 2.013 -2.811 0.232 0.00 0.00 +0.039 C ATOM 4 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.102 C ATOM 5 C LIG 1 0.738 -0.731 -0.352 0.00 0.00 +0.039 C ATOM 6 C LIG 1 0.183 -1.465 -1.576 0.00 0.00 +0.074 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.170 N ATOM 8 H LIG 1 -0.894 -2.365 0.856 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.110 -2.585 2.750 0.00 0.00 +0.421 C ATOM 10 O LIG 1 0.813 -2.487 3.553 0.00 0.00 -0.225 OA BRANCH 9 11 ATOM 11 O LIG 1 -1.354 -3.062 3.053 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 -1.554 -3.466 4.412 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -0.574 -4.593 4.734 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -2.995 -3.955 4.539 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -1.314 -2.260 5.318 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 16 ATOM 16 C LIG 1 0.605 -3.139 -3.256 0.00 0.00 +0.080 C BRANCH 16 17 ATOM 17 C LIG 1 1.696 -3.844 -4.059 0.00 0.00 +0.085 C BRANCH 17 22 ATOM 18 C LIG 1 0.898 -5.796 -5.661 0.00 0.00 +0.077 A ATOM 19 C LIG 1 0.437 -5.697 -6.985 0.00 0.00 +0.211 A ATOM 20 N LIG 1 0.427 -4.435 -7.425 0.00 0.00 -0.059 NA ATOM 21 O LIG 1 0.895 -3.678 -6.357 0.00 0.00 -0.356 OA ATOM 22 C LIG 1 1.173 -4.500 -5.313 0.00 0.00 +0.157 A BRANCH 19 23 ATOM 23 N LIG 1 0.059 -6.792 -7.690 0.00 0.00 -0.104 N ATOM 24 H LIG 1 -0.234 -6.729 -8.673 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 0.138 -7.740 -7.302 0.00 0.00 +0.000 HD ENDBRANCH 19 23 ENDBRANCH 17 22 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 5136 REMARK Name = DCSD005686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.175 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.235 NA ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.107 A ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.076 A ATOM 5 BR LIG 1 3.203 -0.209 3.900 0.00 0.00 -0.046 Br ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.167 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.326 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 2.292 0.850 1.068 0.00 0.00 -0.121 N ATOM 9 H LIG 1 3.144 1.058 1.544 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 2.104 1.198 0.152 0.00 0.00 +0.000 HD ENDBRANCH 6 8 BRANCH 7 11 ATOM 11 N LIG 1 -0.099 0.115 -0.302 0.00 0.00 +0.084 N ATOM 12 O LIG 1 0.296 -0.486 -1.331 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 -0.770 1.172 -0.365 0.00 0.00 -0.576 OA ENDBRANCH 7 11 TORSDOF 2 ENDMDL MODEL 5137 REMARK Name = DCSD005688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.041 2.045 0.077 0.00 0.00 +0.019 C ATOM 2 C LIG 1 0.461 1.444 -0.975 0.00 0.00 +0.084 C ATOM 3 N LIG 1 -0.220 0.275 -0.751 0.00 0.00 -0.259 N ATOM 4 C LIG 1 -0.711 -0.146 0.555 0.00 0.00 +0.178 C ATOM 5 N LIG 1 -0.856 -1.610 0.391 0.00 0.00 -0.127 NA ATOM 6 N LIG 1 -0.778 -1.883 -0.848 0.00 0.00 -0.110 NA ATOM 7 C LIG 1 0.224 0.340 1.614 0.00 0.00 +0.112 C ATOM 8 C LIG 1 -0.362 -0.777 -1.546 0.00 0.00 +0.250 C ATOM 9 C LIG 1 1.022 1.400 1.384 0.00 0.00 +0.011 C ENDROOT BRANCH 8 10 ATOM 10 N LIG 1 -0.060 -0.812 -2.839 0.00 0.00 -0.124 N ATOM 11 H LIG 1 0.244 0.071 -3.280 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 -0.122 -1.963 -3.658 0.00 0.00 +0.346 C ATOM 13 O LIG 1 -0.469 -3.071 -3.251 0.00 0.00 -0.249 OA ATOM 14 N LIG 1 0.252 -1.696 -4.974 0.00 0.00 -0.187 N ATOM 15 H LIG 1 0.523 -0.748 -5.218 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 0.272 -2.706 -6.005 0.00 0.00 +0.117 C ATOM 17 C LIG 1 1.506 -3.539 -5.918 0.00 0.00 +0.025 C ENDBRANCH 14 16 ENDBRANCH 8 10 BRANCH 7 18 ATOM 18 C LIG 1 0.240 -0.276 2.939 0.00 0.00 +0.344 C ATOM 19 O LIG 1 1.220 -0.289 3.671 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 O LIG 1 -0.985 -0.807 3.190 0.00 0.00 -0.445 OA BRANCH 20 21 ATOM 21 C LIG 1 -1.129 -1.452 4.460 0.00 0.00 +0.209 C ATOM 22 C LIG 1 -2.540 -1.986 4.585 0.00 0.00 +0.051 C ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 7 18 TORSDOF 5 ENDMDL MODEL 5138 REMARK Name = DCSD005689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.855 1.244 -1.548 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.862 1.401 -2.504 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -2.789 0.385 -2.610 0.00 0.00 +0.060 A ATOM 4 C LIG 1 -3.941 0.248 -3.507 0.00 0.00 +0.278 C ATOM 5 O LIG 1 -4.266 1.059 -4.351 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -4.507 -0.933 -3.143 0.00 0.00 -0.105 N ATOM 7 C LIG 1 -3.845 -1.629 -2.180 0.00 0.00 +0.278 C ATOM 8 O LIG 1 -4.074 -2.715 -1.685 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -2.731 -0.752 -1.806 0.00 0.00 +0.060 A ATOM 10 C LIG 1 -1.744 -0.927 -0.859 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -0.796 0.093 -0.734 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 O LIG 1 -5.675 -1.396 -3.713 0.00 0.00 -0.251 OA BRANCH 12 13 ATOM 13 C LIG 1 -6.819 -0.926 -2.966 0.00 0.00 +0.205 C BRANCH 13 14 ATOM 14 C LIG 1 -8.071 -1.445 -3.611 0.00 0.00 +0.040 A ATOM 15 S LIG 1 -8.623 -0.738 -5.069 0.00 0.00 -0.082 S ATOM 16 C LIG 1 -9.969 -1.794 -5.135 0.00 0.00 +0.064 A ATOM 17 BR LIG 1 -11.265 -1.756 -6.523 0.00 0.00 -0.042 Br ATOM 18 C LIG 1 -9.995 -2.666 -4.068 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -8.896 -2.463 -3.185 0.00 0.00 +0.006 A ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 3 ENDMDL MODEL 5139 REMARK Name = DCSD005690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.855 1.244 -1.548 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.862 1.401 -2.504 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -2.789 0.385 -2.610 0.00 0.00 +0.060 A ATOM 4 C LIG 1 -3.941 0.248 -3.507 0.00 0.00 +0.278 C ATOM 5 O LIG 1 -4.266 1.059 -4.351 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -4.507 -0.933 -3.143 0.00 0.00 -0.105 N ATOM 7 C LIG 1 -3.845 -1.629 -2.180 0.00 0.00 +0.278 C ATOM 8 O LIG 1 -4.074 -2.715 -1.685 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -2.731 -0.752 -1.806 0.00 0.00 +0.060 A ATOM 10 C LIG 1 -1.744 -0.927 -0.859 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -0.796 0.093 -0.734 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 O LIG 1 -5.675 -1.396 -3.713 0.00 0.00 -0.249 OA BRANCH 12 13 ATOM 13 C LIG 1 -6.819 -0.926 -2.966 0.00 0.00 +0.217 C BRANCH 13 14 ATOM 14 C LIG 1 -8.071 -1.445 -3.611 0.00 0.00 +0.092 A ATOM 15 N LIG 1 -8.698 -2.463 -2.981 0.00 0.00 -0.240 NA ATOM 16 C LIG 1 -9.826 -2.927 -3.565 0.00 0.00 +0.115 A ATOM 17 BR LIG 1 -10.731 -4.357 -2.703 0.00 0.00 -0.028 Br ATOM 18 C LIG 1 -10.353 -2.422 -4.743 0.00 0.00 +0.026 A ATOM 19 C LIG 1 -9.679 -1.375 -5.361 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -8.516 -0.871 -4.791 0.00 0.00 +0.017 A ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 3 ENDMDL MODEL 5140 REMARK Name = DCSD005691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.126 -2.484 -2.057 0.00 0.00 -0.272 NA ATOM 2 C LIG 1 1.415 -3.476 -1.012 0.00 0.00 +0.074 C ATOM 3 C LIG 1 2.013 -2.811 0.232 0.00 0.00 +0.039 C ATOM 4 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.102 C ATOM 5 C LIG 1 0.738 -0.731 -0.352 0.00 0.00 +0.039 C ATOM 6 C LIG 1 0.183 -1.465 -1.576 0.00 0.00 +0.074 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.170 N ATOM 8 H LIG 1 -0.894 -2.365 0.856 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.110 -2.585 2.750 0.00 0.00 +0.421 C ATOM 10 O LIG 1 0.813 -2.487 3.553 0.00 0.00 -0.225 OA BRANCH 9 11 ATOM 11 O LIG 1 -1.354 -3.062 3.053 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 -1.554 -3.466 4.412 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -0.574 -4.593 4.734 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -2.995 -3.955 4.539 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -1.314 -2.260 5.318 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 16 ATOM 16 C LIG 1 0.605 -3.139 -3.256 0.00 0.00 +0.077 C BRANCH 16 17 ATOM 17 C LIG 1 1.696 -3.844 -4.059 0.00 0.00 +0.044 C BRANCH 17 19 ATOM 18 C LIG 1 0.727 -5.822 -5.276 0.00 0.00 -0.003 A ATOM 19 C LIG 1 1.173 -4.500 -5.313 0.00 0.00 -0.021 A ATOM 20 C LIG 1 1.134 -3.785 -6.510 0.00 0.00 -0.003 A ATOM 21 C LIG 1 0.650 -4.390 -7.669 0.00 0.00 +0.018 A ATOM 22 C LIG 1 0.205 -5.712 -7.632 0.00 0.00 +0.089 A ATOM 23 C LIG 1 0.243 -6.427 -6.435 0.00 0.00 +0.018 A BRANCH 22 24 ATOM 24 N LIG 1 -0.283 -6.324 -8.805 0.00 0.00 -0.128 N ATOM 25 H LIG 1 -0.261 -5.816 -9.666 0.00 0.00 +0.000 HD ATOM 26 H LIG 1 -0.554 -7.287 -8.776 0.00 0.00 +0.000 HD ENDBRANCH 22 24 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 5141 REMARK Name = DCSD005692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.231 1.829 0.303 0.00 0.00 +0.000 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.029 -0.139 1.873 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -1.543 0.422 0.722 0.00 0.00 +0.000 A ATOM 4 O LIG 1 -1.314 -0.550 -0.198 0.00 0.00 +0.000 OA ATOM 5 N LIG 1 -1.652 -1.784 0.344 0.00 0.00 +0.000 NA ATOM 6 C LIG 1 -2.076 -1.513 1.582 0.00 0.00 +0.000 A BRANCH 6 7 ATOM 7 C LIG 1 -2.555 -2.584 2.558 0.00 0.00 +0.000 C ATOM 8 O LIG 1 -2.928 -2.185 3.696 0.00 0.00 +0.000 OA ATOM 9 O LIG 1 -2.537 -3.776 2.143 0.00 0.00 +0.000 OA ENDBRANCH 6 7 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 O LIG 1 0.177 2.013 0.309 0.00 0.00 +0.000 OA BRANCH 10 11 ATOM 11 SI LIG 1 0.822 3.501 -0.120 0.00 0.00 +0.000 Si ATOM 12 C LIG 1 0.325 3.979 -1.871 0.00 0.00 +0.000 C ATOM 13 C LIG 1 0.184 4.834 1.049 0.00 0.00 +0.000 C BRANCH 11 14 ATOM 14 C LIG 1 2.700 3.486 -0.014 0.00 0.00 +0.000 C ATOM 15 C LIG 1 3.268 4.862 -0.426 0.00 0.00 +0.000 C ATOM 16 C LIG 1 3.278 2.407 -0.957 0.00 0.00 +0.000 C ATOM 17 C LIG 1 3.149 3.175 1.431 0.00 0.00 +0.000 C ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 5142 REMARK Name = DCSD005693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.136 -2.136 6.171 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.669 -1.141 6.915 0.00 0.00 -0.234 NA ATOM 3 C LIG 1 2.246 -0.126 6.235 0.00 0.00 +0.100 A ATOM 4 C LIG 1 2.314 -0.058 4.853 0.00 0.00 +0.021 A ATOM 5 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.153 -2.163 4.786 0.00 0.00 +0.030 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ENDBRANCH 5 7 BRANCH 1 13 ATOM 13 C LIG 1 0.538 -3.189 6.924 0.00 0.00 +0.120 C ATOM 14 N LIG 1 0.051 -4.046 7.537 0.00 0.00 -0.189 NA ENDBRANCH 1 13 TORSDOF 2 ENDMDL MODEL 5143 REMARK Name = DCSD005695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.788 1.327 -2.579 0.00 0.00 -0.003 A ATOM 2 C LIG 1 1.147 1.984 -1.528 0.00 0.00 -0.013 A ATOM 3 C LIG 1 0.208 2.980 -1.797 0.00 0.00 -0.003 A ATOM 4 C LIG 1 -0.090 3.319 -3.117 0.00 0.00 +0.006 A ATOM 5 C LIG 1 0.550 2.662 -4.168 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 0.146 3.120 -5.956 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 1.489 1.666 -3.898 0.00 0.00 +0.006 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 1.474 1.613 -0.080 0.00 0.00 +0.113 C ATOM 9 C LIG 1 0.792 2.486 0.991 0.00 0.00 +0.016 C ATOM 10 C LIG 1 1.072 0.150 0.174 0.00 0.00 +0.016 C BRANCH 8 11 ATOM 11 C LIG 1 2.995 1.872 0.149 0.00 0.00 +0.367 C ATOM 12 O LIG 1 3.296 3.033 0.556 0.00 0.00 -0.245 OA ATOM 13 O LIG 1 3.765 0.900 -0.099 0.00 0.00 -0.245 OA ENDBRANCH 8 11 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 5144 REMARK Name = DCSD005696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.782 -3.837 -0.243 0.00 0.00 +0.149 A ATOM 2 N LIG 1 6.201 -3.374 -1.441 0.00 0.00 -0.234 NA ATOM 3 C LIG 1 5.518 -2.324 -1.951 0.00 0.00 +0.100 A ATOM 4 C LIG 1 4.441 -1.720 -1.322 0.00 0.00 +0.021 A ATOM 5 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.004 A ATOM 6 C LIG 1 4.718 -3.304 0.467 0.00 0.00 +0.030 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.030 A ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 11 F LIG 1 -0.272 0.067 2.602 0.00 0.00 -0.204 F ATOM 12 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ATOM 13 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ENDBRANCH 5 7 BRANCH 1 14 ATOM 14 C LIG 1 6.526 -4.944 0.262 0.00 0.00 +0.120 C ATOM 15 N LIG 1 7.132 -5.844 0.673 0.00 0.00 -0.189 NA ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 5145 REMARK Name = DCSD005697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.045 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.162 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.334 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.209 A ATOM 5 CL LIG 1 0.930 -2.277 4.954 0.00 0.00 -0.055 Cl ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.227 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.102 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 2.279 0.850 1.053 0.00 0.00 -0.121 N ATOM 9 H LIG 1 3.136 1.068 1.518 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 2.080 1.192 0.136 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 N LIG 1 2.835 -0.277 3.612 0.00 0.00 +0.085 N ATOM 12 O LIG 1 2.805 0.700 4.396 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 3.870 -0.960 3.433 0.00 0.00 -0.576 OA ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 5146 REMARK Name = DCSD005698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.075 0.783 4.470 0.00 0.00 +0.067 A ATOM 2 C LIG 1 3.186 1.388 3.246 0.00 0.00 +0.184 A ATOM 3 O LIG 1 2.816 2.691 3.345 0.00 0.00 -0.355 OA ATOM 4 N LIG 1 2.450 2.966 4.657 0.00 0.00 -0.070 NA ATOM 5 C LIG 1 2.614 1.811 5.310 0.00 0.00 +0.202 A ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 2.327 1.642 6.800 0.00 0.00 +0.408 C ATOM 7 O LIG 1 2.525 0.494 7.287 0.00 0.00 -0.239 OA ATOM 8 O LIG 1 1.917 2.665 7.416 0.00 0.00 -0.239 OA ENDBRANCH 5 6 BRANCH 2 9 ATOM 9 C LIG 1 3.615 0.914 1.889 0.00 0.00 +0.211 C BRANCH 9 10 ATOM 10 O LIG 1 2.466 0.756 1.069 0.00 0.00 -0.322 OA BRANCH 10 11 ATOM 11 C LIG 1 2.817 0.305 -0.236 0.00 0.00 +0.235 C ATOM 12 O LIG 1 3.146 -1.086 -0.266 0.00 0.00 -0.331 OA ATOM 13 C LIG 1 2.047 -1.935 0.064 0.00 0.00 +0.145 C ATOM 14 C LIG 1 0.891 -1.740 -0.906 0.00 0.00 +0.032 C ATOM 15 C LIG 1 0.469 -0.277 -0.952 0.00 0.00 +0.008 C ATOM 16 C LIG 1 1.680 0.616 -1.209 0.00 0.00 +0.061 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 2 9 TORSDOF 4 ENDMDL MODEL 5147 REMARK Name = DCSD005699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.449 0.887 -1.355 0.00 0.00 +0.153 C ATOM 2 O LIG 1 -2.179 1.570 -2.075 0.00 0.00 -0.296 OA ATOM 3 C LIG 1 -0.050 1.356 -0.920 0.00 0.00 +0.070 C ATOM 4 C LIG 1 0.995 0.689 -1.827 0.00 0.00 +0.009 C ATOM 5 C LIG 1 0.062 2.881 -1.063 0.00 0.00 +0.009 C ATOM 6 C LIG 1 0.180 0.976 0.558 0.00 0.00 +0.103 C ATOM 7 N LIG 1 -0.177 -0.422 0.820 0.00 0.00 -0.245 N ATOM 8 C LIG 1 -1.562 -0.768 0.514 0.00 0.00 +0.104 C ATOM 9 C LIG 1 0.712 -1.387 1.299 0.00 0.00 +0.405 C ATOM 10 O LIG 1 0.416 -2.564 1.496 0.00 0.00 -0.226 OA ATOM 11 C LIG 1 -1.860 -0.518 -0.955 0.00 0.00 +0.086 C ENDROOT BRANCH 9 12 ATOM 12 O LIG 1 1.965 -0.883 1.525 0.00 0.00 -0.442 OA BRANCH 12 13 ATOM 13 C LIG 1 2.940 -1.811 2.013 0.00 0.00 +0.138 C ATOM 14 C LIG 1 2.458 -2.362 3.354 0.00 0.00 +0.044 C ATOM 15 C LIG 1 4.253 -1.050 2.187 0.00 0.00 +0.044 C ATOM 16 C LIG 1 3.100 -2.933 0.989 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 5148 REMARK Name = DCSD005700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.040 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.177 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.232 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.084 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.896 -2.236 2.694 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 4.960 -2.799 1.929 0.00 0.00 +0.253 C ENDBRANCH 3 7 BRANCH 4 9 ATOM 9 O LIG 1 1.766 -1.101 4.039 0.00 0.00 -0.283 OA ATOM 10 H LIG 1 0.962 -0.665 4.360 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 5 11 ATOM 11 C LIG 1 -0.371 0.123 2.637 0.00 0.00 +0.237 C ATOM 12 O LIG 1 -0.483 0.145 3.865 0.00 0.00 -0.283 OA ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 5149 REMARK Name = DCSD005701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.878 0.386 -0.381 0.00 0.00 +0.067 C ATOM 2 C LIG 1 0.068 1.084 0.637 0.00 0.00 +0.181 C ATOM 3 N LIG 1 -0.890 0.044 1.057 0.00 0.00 -0.140 NA ATOM 4 N LIG 1 -0.656 -1.024 0.424 0.00 0.00 -0.129 NA ATOM 5 C LIG 1 0.400 -0.863 -0.455 0.00 0.00 +0.193 C ENDROOT BRANCH 5 6 ATOM 6 N LIG 1 0.904 -1.818 -1.289 0.00 0.00 -0.105 N ATOM 7 H LIG 1 0.490 -2.724 -1.282 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 1.671 -1.579 -1.879 0.00 0.00 +0.000 HD ENDBRANCH 5 6 BRANCH 2 9 ATOM 9 C LIG 1 0.912 1.433 1.815 0.00 0.00 +0.361 C ATOM 10 O LIG 1 2.124 1.265 1.863 0.00 0.00 -0.243 OA BRANCH 9 11 ATOM 11 O LIG 1 0.128 1.956 2.799 0.00 0.00 -0.440 OA ATOM 12 C LIG 1 0.814 2.336 3.996 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 5150 REMARK Name = DCSD005702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 25.888 -30.280 0.000 0.00 0.00 +0.000 P ATOM 2 BR LIG 1 26.783 -31.515 0.000 0.00 0.00 -0.055 Br ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 23.356 -33.775 0.000 0.00 0.00 +0.000 A ATOM 4 C LIG 1 23.765 -33.210 -1.208 0.00 0.00 +0.000 A ATOM 5 C LIG 1 24.584 -32.080 -1.208 0.00 0.00 +0.001 A ATOM 6 C LIG 1 24.993 -31.515 0.000 0.00 0.00 +0.004 A ATOM 7 C LIG 1 24.583 -32.080 1.208 0.00 0.00 +0.001 A ATOM 8 C LIG 1 23.765 -33.210 1.208 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 24.005 -29.672 0.000 0.00 0.00 +0.004 A ATOM 10 C LIG 1 23.341 -29.457 -1.208 0.00 0.00 +0.001 A ATOM 11 C LIG 1 22.014 -29.029 -1.208 0.00 0.00 +0.000 A ATOM 12 C LIG 1 21.350 -28.814 0.000 0.00 0.00 +0.000 A ATOM 13 C LIG 1 22.014 -29.029 1.208 0.00 0.00 +0.000 A ATOM 14 C LIG 1 23.341 -29.457 1.208 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 1 15 ATOM 15 C LIG 1 27.336 -29.813 0.000 0.00 0.00 +0.004 A ATOM 16 C LIG 1 28.000 -29.599 1.208 0.00 0.00 +0.001 A ATOM 17 C LIG 1 29.327 -29.171 1.208 0.00 0.00 +0.000 A ATOM 18 C LIG 1 29.991 -28.957 0.000 0.00 0.00 +0.000 A ATOM 19 C LIG 1 29.328 -29.171 -1.208 0.00 0.00 +0.000 A ATOM 20 C LIG 1 28.000 -29.599 -1.208 0.00 0.00 +0.001 A ENDBRANCH 1 15 BRANCH 1 21 ATOM 21 C LIG 1 25.888 -28.761 0.000 0.00 0.00 +0.047 C BRANCH 21 22 ATOM 22 C LIG 1 26.545 -28.001 -1.139 0.00 0.00 +0.120 C BRANCH 22 23 ATOM 23 C LIG 1 25.723 -27.052 -1.994 0.00 0.00 +0.365 C ATOM 24 O LIG 1 25.600 -27.289 -3.489 0.00 0.00 -0.246 OA ATOM 25 O LIG 1 25.024 -25.865 -1.353 0.00 0.00 -0.246 OA ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 6 ENDMDL MODEL 5151 REMARK Name = DCSD005704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.576 -2.232 2.648 0.00 0.00 +0.036 A ATOM 2 C LIG 1 5.502 -1.483 2.150 0.00 0.00 +0.142 A ATOM 3 O LIG 1 4.366 -2.202 1.883 0.00 0.00 -0.454 OA ATOM 4 C LIG 1 3.267 -1.546 1.391 0.00 0.00 +0.142 A ATOM 5 C LIG 1 2.152 -2.357 1.145 0.00 0.00 +0.036 A ATOM 6 C LIG 1 0.977 -1.804 0.645 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.913 -0.439 0.390 0.00 0.00 -0.000 A ATOM 8 C LIG 1 2.026 0.368 0.635 0.00 0.00 -0.001 A ATOM 9 C LIG 1 3.225 -0.171 1.141 0.00 0.00 +0.016 A ATOM 10 C LIG 1 4.444 0.711 1.409 0.00 0.00 +0.043 C ATOM 11 C LIG 1 4.061 1.792 2.447 0.00 0.00 +0.009 C ATOM 12 C LIG 1 4.875 1.385 0.086 0.00 0.00 +0.009 C ATOM 13 C LIG 1 5.618 -0.103 1.953 0.00 0.00 +0.016 A ATOM 14 C LIG 1 6.848 0.504 2.272 0.00 0.00 -0.001 A ATOM 15 C LIG 1 7.919 -0.242 2.769 0.00 0.00 -0.000 A ATOM 16 C LIG 1 7.783 -1.612 2.957 0.00 0.00 +0.004 A ENDROOT BRANCH 1 17 ATOM 17 P LIG 1 6.470 -4.043 2.923 0.00 0.00 -0.006 P BRANCH 17 21 ATOM 18 C LIG 1 9.335 -4.874 6.439 0.00 0.00 +0.000 A ATOM 19 C LIG 1 8.451 -3.796 6.500 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.585 -3.545 5.436 0.00 0.00 +0.001 A ATOM 21 C LIG 1 7.602 -4.371 4.312 0.00 0.00 +0.002 A ATOM 22 C LIG 1 8.486 -5.449 4.252 0.00 0.00 +0.001 A ATOM 23 C LIG 1 9.352 -5.700 5.316 0.00 0.00 +0.000 A ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 7.347 -4.640 1.438 0.00 0.00 +0.002 A ATOM 25 C LIG 1 6.784 -5.647 0.654 0.00 0.00 +0.001 A ATOM 26 C LIG 1 7.454 -6.103 -0.481 0.00 0.00 +0.000 A ATOM 27 C LIG 1 8.687 -5.552 -0.832 0.00 0.00 +0.000 A ATOM 28 C LIG 1 9.249 -4.545 -0.048 0.00 0.00 +0.000 A ATOM 29 C LIG 1 8.579 -4.089 1.087 0.00 0.00 +0.001 A ENDBRANCH 17 24 ENDBRANCH 1 17 BRANCH 5 30 ATOM 30 P LIG 1 2.160 -4.165 1.458 0.00 0.00 -0.006 P BRANCH 30 31 ATOM 31 C LIG 1 1.265 -4.215 3.048 0.00 0.00 +0.002 A ATOM 32 C LIG 1 1.780 -4.950 4.115 0.00 0.00 +0.001 A ATOM 33 C LIG 1 1.096 -4.988 5.330 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -0.103 -4.290 5.478 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -0.618 -3.555 4.410 0.00 0.00 +0.000 A ATOM 36 C LIG 1 0.066 -3.517 3.195 0.00 0.00 +0.001 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 1.001 -4.855 0.234 0.00 0.00 +0.002 A ATOM 38 C LIG 1 1.053 -4.429 -1.093 0.00 0.00 +0.001 A ATOM 39 C LIG 1 0.166 -4.958 -2.030 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -0.773 -5.913 -1.641 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -0.824 -6.340 -0.314 0.00 0.00 +0.000 A ATOM 42 C LIG 1 0.063 -5.811 0.624 0.00 0.00 +0.001 A ENDBRANCH 30 37 ENDBRANCH 5 30 TORSDOF 6 ENDMDL MODEL 5152 REMARK Name = DCSD005705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.259 -1.121 -0.483 0.00 0.00 +0.084 S ATOM 2 O LIG 1 -1.475 -1.880 -0.719 0.00 0.00 -0.115 OA ATOM 3 O LIG 1 0.833 -1.218 -1.438 0.00 0.00 -0.115 OA ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 1.508 -0.759 1.702 0.00 0.00 +0.153 C ATOM 5 O LIG 1 1.544 -0.625 2.962 0.00 0.00 -0.531 OA ATOM 6 O LIG 1 2.375 -0.329 0.881 0.00 0.00 -0.531 OA ATOM 7 N LIG 1 0.346 -1.488 1.115 0.00 0.00 -0.146 N ATOM 8 C LIG 1 -0.364 -2.570 1.863 0.00 0.00 +0.145 C ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 N LIG 1 -0.773 0.602 -0.506 0.00 0.00 +0.442 N BRANCH 9 10 ATOM 10 C LIG 1 -1.261 0.994 0.876 0.00 0.00 +0.137 C ATOM 11 C LIG 1 -2.420 0.103 1.267 0.00 0.00 +0.068 C ENDBRANCH 9 10 BRANCH 9 12 ATOM 12 C LIG 1 -1.904 0.732 -1.517 0.00 0.00 +0.137 C ATOM 13 C LIG 1 -1.406 0.300 -2.879 0.00 0.00 +0.068 C ENDBRANCH 9 12 BRANCH 9 14 ATOM 14 C LIG 1 0.390 1.482 -0.919 0.00 0.00 +0.137 C ATOM 15 C LIG 1 -0.071 2.922 -0.977 0.00 0.00 +0.068 C ENDBRANCH 9 14 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 5153 REMARK Name = DCSD005706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.520 1.095 -0.293 0.00 0.00 +0.037 C ATOM 2 C LIG 1 1.270 0.084 -1.307 0.00 0.00 +0.140 C ATOM 3 C LIG 1 0.235 -0.771 -1.239 0.00 0.00 +0.056 C ATOM 4 C LIG 1 -0.635 -0.589 -0.060 0.00 0.00 +0.084 C ATOM 5 N LIG 1 -1.255 -1.537 0.574 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -1.720 -0.925 1.708 0.00 0.00 +0.099 C ATOM 7 C LIG 1 -1.432 0.377 1.790 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -0.780 0.809 0.524 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.575 1.430 0.603 0.00 0.00 +0.005 C ENDROOT BRANCH 2 10 ATOM 10 O LIG 1 2.222 0.027 -2.300 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 1.946 -0.963 -3.263 0.00 0.00 +0.253 C ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 5154 REMARK Name = DCSD005707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.008 0.231 0.478 0.00 0.00 +0.079 C ATOM 2 N LIG 1 -0.249 0.181 1.530 0.00 0.00 -0.153 NA ATOM 3 N LIG 1 1.107 0.087 1.096 0.00 0.00 -0.153 NA ATOM 4 C LIG 1 1.118 0.083 -0.202 0.00 0.00 +0.079 C ATOM 5 C LIG 1 2.360 0.013 -1.021 0.00 0.00 +0.054 C ATOM 6 C LIG 1 -2.491 0.349 0.531 0.00 0.00 +0.054 C ATOM 7 C LIG 1 -0.248 0.149 -0.809 0.00 0.00 +0.020 C ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 -0.589 -1.094 -1.603 0.00 0.00 +0.143 C BRANCH 8 9 ATOM 9 C LIG 1 -0.216 -1.048 -3.089 0.00 0.00 +0.369 C ATOM 10 O LIG 1 0.108 -2.170 -3.575 0.00 0.00 -0.245 OA ATOM 11 O LIG 1 -0.271 0.081 -3.650 0.00 0.00 -0.245 OA ENDBRANCH 8 9 ENDBRANCH 7 8 TORSDOF 2 ENDMDL MODEL 5155 REMARK Name = DCSD005709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.426 1.325 0.911 0.00 0.00 -0.000 A ATOM 2 C LIG 1 1.613 2.373 1.809 0.00 0.00 -0.003 A ATOM 3 C LIG 1 0.529 2.912 2.522 0.00 0.00 -0.008 A ATOM 4 C LIG 1 0.761 4.125 3.386 0.00 0.00 +0.030 C ATOM 5 C LIG 1 0.600 3.833 4.872 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -0.593 2.943 5.194 0.00 0.00 +0.174 C ATOM 7 C LIG 1 -1.846 3.326 4.407 0.00 0.00 +0.247 C ATOM 8 O LIG 1 -2.760 3.958 4.945 0.00 0.00 -0.273 OA ATOM 9 N LIG 1 -1.898 2.870 3.076 0.00 0.00 -0.259 N ATOM 10 C LIG 1 -0.764 2.365 2.350 0.00 0.00 +0.050 A ATOM 11 C LIG 1 -0.935 1.331 1.412 0.00 0.00 +0.015 A ATOM 12 C LIG 1 0.151 0.811 0.706 0.00 0.00 +0.001 A ENDROOT BRANCH 9 13 ATOM 13 C LIG 1 -3.189 2.879 2.390 0.00 0.00 +0.080 C ATOM 14 C LIG 1 -4.160 1.992 3.156 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -3.692 4.312 2.292 0.00 0.00 +0.022 C ENDBRANCH 9 13 BRANCH 6 16 ATOM 16 N LIG 1 -0.909 2.991 6.601 0.00 0.00 -0.067 NA ATOM 17 H LIG 1 -1.637 3.674 6.835 0.00 0.00 +0.000 HD BRANCH 16 18 ATOM 18 S LIG 1 -0.856 1.555 7.513 0.00 0.00 +0.144 S ATOM 19 O LIG 1 -0.824 1.912 8.918 0.00 0.00 -0.148 OA ATOM 20 O LIG 1 0.129 0.650 6.954 0.00 0.00 -0.148 OA BRANCH 18 21 ATOM 21 C LIG 1 -2.458 0.888 7.177 0.00 0.00 +0.537 C ATOM 22 F LIG 1 -2.666 -0.284 7.823 0.00 0.00 -0.149 F ATOM 23 F LIG 1 -3.434 1.740 7.575 0.00 0.00 -0.149 F ATOM 24 F LIG 1 -2.641 0.661 5.854 0.00 0.00 -0.149 F ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 6 16 TORSDOF 4 ENDMDL MODEL 5156 REMARK Name = DCSD005710 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.712 -4.559 1.993 0.00 0.00 -0.251 N ATOM 2 C LIG 1 1.904 -3.485 2.575 0.00 0.00 +0.125 C ATOM 3 C LIG 1 1.545 -2.658 1.391 0.00 0.00 +0.003 A ATOM 4 C LIG 1 2.094 -3.203 0.236 0.00 0.00 +0.062 A ATOM 5 C LIG 1 1.917 -2.636 -1.012 0.00 0.00 +0.062 A ATOM 6 CL LIG 1 2.585 -3.291 -2.453 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 1.153 -1.470 -1.083 0.00 0.00 +0.011 A ATOM 8 C LIG 1 0.592 -0.908 0.078 0.00 0.00 +0.001 A ATOM 9 C LIG 1 0.786 -1.503 1.328 0.00 0.00 -0.002 A ATOM 10 C LIG 1 2.839 -4.413 0.602 0.00 0.00 +0.254 C ATOM 11 O LIG 1 3.441 -5.129 -0.178 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 4.591 -7.600 2.891 0.00 0.00 +0.002 A ATOM 13 C LIG 1 4.030 -6.574 2.130 0.00 0.00 +0.015 A ATOM 14 C LIG 1 3.270 -5.582 2.750 0.00 0.00 +0.055 A ATOM 15 C LIG 1 3.072 -5.616 4.131 0.00 0.00 +0.021 A ATOM 16 C LIG 1 3.633 -6.642 4.891 0.00 0.00 +0.081 A ATOM 17 C LIG 1 4.393 -7.634 4.271 0.00 0.00 +0.007 A BRANCH 16 18 ATOM 18 C LIG 1 3.423 -6.679 6.347 0.00 0.00 +0.388 C ATOM 19 O LIG 1 3.952 -7.638 7.025 0.00 0.00 -0.241 OA ATOM 20 O LIG 1 2.718 -5.752 6.896 0.00 0.00 -0.241 OA ENDBRANCH 16 18 ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 5157 REMARK Name = DCSD005711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.490 -3.372 -0.311 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.468 -2.365 -0.184 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -0.132 -0.997 -0.291 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.224 -0.668 -0.519 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.609 0.791 -0.585 0.00 0.00 +0.192 C ATOM 6 C LIG 1 1.468 1.406 0.800 0.00 0.00 +0.267 C ATOM 7 O LIG 1 2.441 1.735 1.482 0.00 0.00 -0.271 OA ATOM 8 N LIG 1 0.177 1.643 1.232 0.00 0.00 -0.178 N ATOM 9 H LIG 1 0.088 2.201 2.078 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.038 1.209 0.650 0.00 0.00 +0.073 A ATOM 11 C LIG 1 -2.152 2.025 0.921 0.00 0.00 +0.017 A ATOM 12 C LIG 1 -3.395 1.756 0.357 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -3.545 0.658 -0.476 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -2.459 -0.188 -0.711 0.00 0.00 +0.001 A ATOM 15 C LIG 1 2.182 -1.695 -0.633 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -1.189 0.039 -0.132 0.00 0.00 +0.015 A ATOM 17 C LIG 1 1.816 -3.035 -0.537 0.00 0.00 -0.000 A ENDROOT BRANCH 5 18 ATOM 18 N LIG 1 2.971 1.058 -1.061 0.00 0.00 -0.118 NA ATOM 19 H LIG 1 3.329 0.480 -1.786 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 3.395 1.915 -0.792 0.00 0.00 +0.000 HD ENDBRANCH 5 18 TORSDOF 1 ENDMDL MODEL 5158 REMARK Name = DCSD005712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.934 -4.107 7.165 0.00 0.00 -0.000 A ATOM 2 C LIG 1 0.381 -3.042 6.453 0.00 0.00 -0.000 A ATOM 3 C LIG 1 0.434 -3.018 5.051 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.187 -1.882 4.281 0.00 0.00 +0.154 C ATOM 5 C LIG 1 0.195 -1.907 2.824 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.831 -3.025 2.275 0.00 0.00 +0.142 A ATOM 7 O LIG 1 1.174 -4.136 3.010 0.00 0.00 -0.454 OA ATOM 8 C LIG 1 1.157 -3.060 0.916 0.00 0.00 +0.037 A ATOM 9 C LIG 1 0.858 -1.972 0.099 0.00 0.00 +0.003 A ATOM 10 C LIG 1 0.233 -0.849 0.636 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -0.098 -0.816 1.992 0.00 0.00 -0.000 A ATOM 12 C LIG 1 1.058 -4.074 4.379 0.00 0.00 +0.142 A ATOM 13 C LIG 1 1.606 -5.144 5.092 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.544 -5.159 6.485 0.00 0.00 +0.003 A ENDROOT BRANCH 4 15 ATOM 15 C LIG 1 0.342 -0.589 4.870 0.00 0.00 +0.373 C ATOM 16 O LIG 1 -0.542 0.176 5.347 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 1.594 -0.441 4.809 0.00 0.00 -0.245 OA ENDBRANCH 4 15 TORSDOF 1 ENDMDL MODEL 5159 REMARK Name = DCSD005713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.075 -2.243 -0.112 0.00 0.00 +0.115 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.013 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.011 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 7 CL LIG 1 -0.567 0.223 2.786 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.011 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 C LIG 1 3.780 -3.706 -0.398 0.00 0.00 +0.263 C ATOM 10 O LIG 1 2.814 -4.048 -1.080 0.00 0.00 -0.272 OA ATOM 11 N LIG 1 4.684 -4.565 0.200 0.00 0.00 -0.092 N ATOM 12 H LIG 1 5.456 -4.199 0.749 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 N LIG 1 4.521 -5.926 0.039 0.00 0.00 +0.007 NA ATOM 14 H LIG 1 4.131 -6.069 -0.891 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 5.455 -6.334 0.019 0.00 0.00 +0.000 HD ENDBRANCH 11 13 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 5160 REMARK Name = DCSD005714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.025 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.092 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.054 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.210 A ATOM 5 F LIG 1 1.772 -1.106 4.016 0.00 0.00 -0.198 F ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.317 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.079 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.012 -2.210 -0.072 0.00 0.00 -0.128 N ATOM 9 H LIG 1 4.724 -2.675 0.454 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 4.008 -2.230 -1.072 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 N LIG 1 -0.336 0.100 2.637 0.00 0.00 +0.083 N ATOM 12 O LIG 1 -0.358 0.072 3.892 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 -1.256 0.629 1.967 0.00 0.00 -0.576 OA ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 5161 REMARK Name = DCSD005715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.004 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.014 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.014 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.004 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.000 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.732 -1.089 4.168 0.00 0.00 +0.093 C ATOM 8 BR LIG 1 0.407 -2.388 4.749 0.00 0.00 -0.076 Br ENDBRANCH 4 7 BRANCH 3 9 ATOM 9 C LIG 1 3.998 -2.295 2.753 0.00 0.00 +0.140 C BRANCH 9 10 ATOM 10 C LIG 1 5.078 -1.256 3.050 0.00 0.00 +0.369 C ATOM 11 O LIG 1 6.203 -1.484 2.522 0.00 0.00 -0.245 OA ATOM 12 O LIG 1 4.710 -0.293 3.780 0.00 0.00 -0.245 OA ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 3 ENDMDL MODEL 5162 REMARK Name = DCSD005717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 41.953 -50.950 0.138 0.00 0.00 +0.123 C ATOM 2 C LIG 1 39.977 -51.218 0.066 0.00 0.00 +0.089 C ATOM 3 N LIG 1 39.112 -49.420 0.000 0.00 0.00 -0.247 N ATOM 4 C LIG 1 40.555 -48.040 0.031 0.00 0.00 +0.097 C ATOM 5 C LIG 1 37.743 -49.296 -0.028 0.00 0.00 +0.405 C ATOM 6 O LIG 1 37.144 -48.226 -0.039 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 40.602 -49.536 0.060 0.00 0.00 +0.023 C ATOM 8 C LIG 1 42.311 -48.986 0.117 0.00 0.00 +0.034 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 42.510 -51.566 1.402 0.00 0.00 +0.366 C ATOM 10 O LIG 1 43.372 -52.471 1.215 0.00 0.00 -0.246 OA ATOM 11 O LIG 1 42.046 -51.100 2.479 0.00 0.00 -0.246 OA ENDBRANCH 1 9 BRANCH 5 12 ATOM 12 O LIG 1 37.152 -50.526 -0.041 0.00 0.00 -0.442 OA BRANCH 12 13 ATOM 13 C LIG 1 35.720 -50.528 -0.069 0.00 0.00 +0.138 C ATOM 14 C LIG 1 35.208 -49.820 1.184 0.00 0.00 +0.044 C ATOM 15 C LIG 1 35.263 -51.985 -0.088 0.00 0.00 +0.044 C ATOM 16 C LIG 1 35.258 -49.803 -1.333 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 5 12 TORSDOF 3 ENDMDL MODEL 5163 REMARK Name = DCSD005719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.433 0.398 0.492 0.00 0.00 +0.239 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.187 0.520 -0.407 0.00 0.00 +0.302 C ATOM 3 O LIG 1 -0.621 0.767 -1.630 0.00 0.00 -0.187 OA BRANCH 2 4 ATOM 4 O LIG 1 0.447 -0.779 -0.369 0.00 0.00 -0.322 OA BRANCH 4 5 ATOM 5 C LIG 1 1.853 -0.724 -0.587 0.00 0.00 +0.171 C BRANCH 5 9 ATOM 6 C LIG 1 3.453 -4.702 -0.422 0.00 0.00 +0.000 A ATOM 7 C LIG 1 3.014 -4.176 -1.637 0.00 0.00 -0.000 A ATOM 8 C LIG 1 2.494 -2.883 -1.690 0.00 0.00 -0.002 A ATOM 9 C LIG 1 2.413 -2.115 -0.529 0.00 0.00 +0.007 A ATOM 10 C LIG 1 2.853 -2.640 0.686 0.00 0.00 -0.002 A ATOM 11 C LIG 1 3.373 -3.933 0.740 0.00 0.00 -0.000 A ENDBRANCH 5 9 ENDBRANCH 4 5 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 O LIG 1 -1.010 0.165 1.836 0.00 0.00 -0.215 OA BRANCH 12 13 ATOM 13 S LIG 1 -2.145 -0.003 2.995 0.00 0.00 +0.114 S ATOM 14 O LIG 1 -2.822 1.271 3.146 0.00 0.00 -0.142 OA ATOM 15 O LIG 1 -2.882 -1.230 2.764 0.00 0.00 -0.142 OA BRANCH 13 16 ATOM 16 C LIG 1 -1.210 -0.268 4.468 0.00 0.00 +0.134 A ATOM 17 C LIG 1 -0.868 -1.564 4.854 0.00 0.00 +0.021 A ATOM 18 C LIG 1 -0.131 -1.774 6.019 0.00 0.00 -0.003 A ATOM 19 C LIG 1 0.265 -0.688 6.799 0.00 0.00 -0.022 A ATOM 20 C LIG 1 1.053 -0.912 8.045 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -0.077 0.609 6.414 0.00 0.00 -0.003 A ATOM 22 C LIG 1 -0.815 0.819 5.249 0.00 0.00 +0.021 A ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 7 ENDMDL MODEL 5164 REMARK Name = DCSD005721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.803 0.110 0.365 0.00 0.00 +0.212 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.135 -0.485 1.679 0.00 0.00 -0.067 NA ATOM 3 H LIG 1 0.338 -0.828 2.221 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 S LIG 1 2.556 -0.018 2.486 0.00 0.00 +0.083 S ATOM 5 O LIG 1 2.585 1.429 2.585 0.00 0.00 -0.151 OA ATOM 6 O LIG 1 2.726 -0.834 3.673 0.00 0.00 -0.151 OA BRANCH 4 8 ATOM 7 C LIG 1 4.657 0.242 0.517 0.00 0.00 +0.028 A ATOM 8 C LIG 1 3.803 -0.480 1.322 0.00 0.00 +0.154 A ATOM 9 S LIG 1 4.016 -2.168 1.132 0.00 0.00 -0.056 S ATOM 10 C LIG 1 5.253 -1.937 -0.029 0.00 0.00 +0.088 A ATOM 11 CL LIG 1 6.026 -3.288 -0.745 0.00 0.00 -0.075 Cl ATOM 12 C LIG 1 5.496 -0.601 -0.266 0.00 0.00 +0.020 A ENDBRANCH 4 8 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 13 ATOM 13 C LIG 1 0.866 -1.005 -0.659 0.00 0.00 +0.335 C ATOM 14 O LIG 1 1.044 -2.188 -0.402 0.00 0.00 -0.248 OA BRANCH 13 15 ATOM 15 O LIG 1 0.707 -0.479 -1.911 0.00 0.00 -0.448 OA BRANCH 15 16 ATOM 16 C LIG 1 0.759 -1.421 -2.987 0.00 0.00 +0.209 C ATOM 17 C LIG 1 0.567 -0.685 -4.296 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 1 18 ATOM 18 C LIG 1 -0.560 0.836 0.387 0.00 0.00 +0.218 C BRANCH 18 19 ATOM 19 C LIG 1 -0.543 2.005 1.371 0.00 0.00 +0.407 C ATOM 20 F LIG 1 0.430 2.889 1.057 0.00 0.00 -0.170 F ATOM 21 F LIG 1 -0.334 1.597 2.641 0.00 0.00 -0.170 F ATOM 22 F LIG 1 -1.715 2.678 1.347 0.00 0.00 -0.170 F ENDBRANCH 18 19 BRANCH 18 23 ATOM 23 C LIG 1 -1.748 -0.085 0.672 0.00 0.00 +0.407 C ATOM 24 F LIG 1 -2.914 0.597 0.677 0.00 0.00 -0.170 F ATOM 25 F LIG 1 -1.625 -0.664 1.889 0.00 0.00 -0.170 F ATOM 26 F LIG 1 -1.855 -1.077 -0.238 0.00 0.00 -0.170 F ENDBRANCH 18 23 ENDBRANCH 1 18 TORSDOF 9 ENDMDL MODEL 5165 REMARK Name = DCSD005724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.082 A ATOM 4 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.234 NA ATOM 5 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.138 A ATOM 6 CL LIG 1 -6.374 2.794 -1.474 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.022 A ATOM 8 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.044 A ATOM 9 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.196 A ATOM 10 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.031 A ENDROOT BRANCH 9 12 ATOM 12 O LIG 1 1.478 2.155 -0.286 0.00 0.00 -0.287 OA ATOM 13 H LIG 1 1.800 3.057 -0.446 0.00 0.00 +0.000 HD ENDBRANCH 9 12 TORSDOF 1 ENDMDL MODEL 5166 REMARK Name = DCSD005725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.007 A ATOM 2 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.035 A ATOM 3 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.090 S ATOM 4 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.003 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -1.829 -2.209 -0.454 0.00 0.00 +0.147 C BRANCH 6 7 ATOM 7 C LIG 1 -2.515 -1.661 0.802 0.00 0.00 +0.370 C ATOM 8 O LIG 1 -1.958 -1.965 1.895 0.00 0.00 -0.245 OA ATOM 9 O LIG 1 -3.552 -0.971 0.591 0.00 0.00 -0.245 OA ENDBRANCH 6 7 ENDBRANCH 4 6 TORSDOF 2 ENDMDL MODEL 5167 REMARK Name = DCSD005726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.716 0.435 1.324 0.00 0.00 +0.137 C ATOM 2 N LIG 1 -1.493 0.370 2.755 0.00 0.00 -0.184 N ATOM 3 H LIG 1 -2.091 0.820 3.441 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.357 -0.385 3.085 0.00 0.00 +0.324 C ATOM 5 O LIG 1 0.077 -0.562 4.216 0.00 0.00 -0.251 OA ATOM 6 N LIG 1 0.172 -0.875 1.881 0.00 0.00 -0.261 N ATOM 7 C LIG 1 1.384 -1.659 1.761 0.00 0.00 +0.117 C ATOM 8 C LIG 1 -0.644 -0.507 0.728 0.00 0.00 +0.101 C ATOM 9 C LIG 1 -1.283 -1.726 0.068 0.00 0.00 +0.024 C ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -1.467 4.462 -0.170 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.260 3.522 -0.828 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -2.341 2.216 -0.343 0.00 0.00 -0.003 A ATOM 13 C LIG 1 -1.628 1.851 0.799 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -0.835 2.791 1.456 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -0.754 4.096 0.972 0.00 0.00 -0.000 A ENDBRANCH 1 13 TORSDOF 1 ENDMDL MODEL 5168 REMARK Name = DCSD005727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.401 0.090 -1.005 0.00 0.00 +0.090 A ATOM 2 N LIG 1 0.220 0.411 -0.419 0.00 0.00 -0.219 N ATOM 3 N LIG 1 -0.661 1.507 -0.547 0.00 0.00 -0.125 N ATOM 4 H LIG 1 -0.493 2.284 -1.173 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -1.737 1.317 0.304 0.00 0.00 +0.261 A ATOM 6 C LIG 1 -1.544 0.095 0.981 0.00 0.00 +0.167 A ATOM 7 C LIG 1 -0.290 -0.452 0.494 0.00 0.00 +0.134 A ATOM 8 S LIG 1 0.762 -1.840 0.698 0.00 0.00 -0.064 S ATOM 9 C LIG 1 1.849 -1.127 -0.505 0.00 0.00 +0.056 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 3.444 2.386 -3.896 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.182 2.924 -2.636 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.507 2.164 -1.681 0.00 0.00 +0.002 A ATOM 13 C LIG 1 2.094 0.868 -1.985 0.00 0.00 +0.018 A ATOM 14 C LIG 1 2.356 0.330 -3.245 0.00 0.00 +0.002 A ATOM 15 C LIG 1 3.031 1.089 -4.201 0.00 0.00 +0.000 A ENDBRANCH 1 13 BRANCH 6 16 ATOM 16 N LIG 1 -2.345 -0.477 1.899 0.00 0.00 -0.121 N ATOM 17 H LIG 1 -2.096 -1.357 2.377 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -3.205 -0.019 2.243 0.00 0.00 +0.000 HD ENDBRANCH 6 16 BRANCH 5 19 ATOM 19 O LIG 1 -2.710 2.214 0.368 0.00 0.00 -0.454 OA ATOM 20 C LIG 1 -2.617 3.387 -0.469 0.00 0.00 +0.254 C ENDBRANCH 5 19 TORSDOF 3 ENDMDL MODEL 5169 REMARK Name = DCSD005728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.102 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.148 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.041 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.045 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 4.018 -2.213 -0.102 0.00 0.00 +0.103 C ATOM 8 N LIG 1 4.908 -2.686 -0.678 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 O LIG 1 3.878 -2.227 2.730 0.00 0.00 -0.471 OA ATOM 10 C LIG 1 3.737 -3.612 3.040 0.00 0.00 +0.253 C ENDBRANCH 2 9 BRANCH 4 11 ATOM 11 C LIG 1 -0.362 0.112 2.656 0.00 0.00 +0.234 C ATOM 12 O LIG 1 -0.459 0.126 3.887 0.00 0.00 -0.283 OA ENDBRANCH 4 11 TORSDOF 3 ENDMDL MODEL 5170 REMARK Name = DCSD005729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.017 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.073 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.017 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.008 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 -0.698 0.293 2.867 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.008 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.000 -2.204 -0.066 0.00 0.00 -0.179 N ATOM 9 H LIG 1 4.731 -2.625 0.520 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 4.216 -2.278 -1.448 0.00 0.00 +0.246 C ATOM 11 O LIG 1 3.493 -1.847 -2.340 0.00 0.00 -0.273 OA ATOM 12 C LIG 1 5.510 -2.981 -1.775 0.00 0.00 +0.097 C ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 5171 REMARK Name = DCSD005730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.127 2.171 0.467 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -1.315 1.353 0.641 0.00 0.00 +0.018 C ATOM 3 C LIG 1 -1.411 0.110 0.123 0.00 0.00 +0.092 C ATOM 4 C LIG 1 -0.260 -0.413 -0.685 0.00 0.00 +0.057 C ATOM 5 C LIG 1 1.014 0.217 -0.191 0.00 0.00 +0.106 C ATOM 6 N LIG 1 1.966 -0.637 0.007 0.00 0.00 -0.148 NA ATOM 7 N LIG 1 1.423 -1.948 -0.178 0.00 0.00 -0.146 NA ATOM 8 C LIG 1 0.177 -1.831 -0.504 0.00 0.00 +0.125 C ATOM 9 C LIG 1 1.050 1.661 0.075 0.00 0.00 +0.021 C ENDROOT BRANCH 3 10 ATOM 10 N LIG 1 -2.517 -0.682 0.244 0.00 0.00 -0.128 N ATOM 11 H LIG 1 -2.502 -1.588 -0.170 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -3.303 -0.329 0.744 0.00 0.00 +0.000 HD ENDBRANCH 3 10 TORSDOF 1 ENDMDL MODEL 5172 REMARK Name = DCSD005731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.110 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.219 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.191 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.209 NA ATOM 5 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.148 A ATOM 6 CL LIG 1 1.093 1.869 4.356 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.123 A ENDROOT BRANCH 3 8 ATOM 8 S LIG 1 -2.926 -1.358 3.461 0.00 0.00 -0.075 S ATOM 9 C LIG 1 -3.907 0.022 4.092 0.00 0.00 +0.077 C ENDBRANCH 3 8 BRANCH 7 10 ATOM 10 C LIG 1 1.723 1.607 1.308 0.00 0.00 +0.345 C ATOM 11 O LIG 1 2.898 1.449 1.668 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 1.335 2.482 0.330 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 2.368 3.248 -0.300 0.00 0.00 +0.209 C ATOM 14 C LIG 1 1.745 4.150 -1.344 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 10 TORSDOF 4 ENDMDL MODEL 5173 REMARK Name = DCSD005732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.148 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.069 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.160 A ATOM 4 F LIG 1 3.869 -2.221 2.705 0.00 0.00 -0.203 F ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.117 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.024 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.039 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 4.010 -2.210 -0.075 0.00 0.00 -0.126 N ATOM 9 H LIG 1 4.724 -2.675 0.449 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 4.005 -2.229 -1.075 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 1 11 ATOM 11 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.453 OA BRANCH 11 17 ATOM 12 C LIG 1 -0.472 1.545 5.982 0.00 0.00 +0.004 A ATOM 13 C LIG 1 0.546 2.496 5.909 0.00 0.00 +0.012 A ATOM 14 C LIG 1 1.285 2.638 4.735 0.00 0.00 +0.061 A ATOM 15 CL LIG 1 2.540 3.812 4.646 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 1.007 1.829 3.633 0.00 0.00 +0.049 A ATOM 17 C LIG 1 -0.011 0.878 3.706 0.00 0.00 +0.146 A ATOM 18 C LIG 1 -0.751 0.736 4.880 0.00 0.00 +0.037 A ENDBRANCH 11 17 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 5174 REMARK Name = DCSD005733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.274 -1.468 -0.120 0.00 0.00 -0.055 N ATOM 2 H LIG 1 5.272 -0.557 0.353 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.286 C ATOM 4 O LIG 1 3.964 -3.341 -0.637 0.00 0.00 -0.267 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.919 -1.628 0.603 0.00 0.00 +0.057 A ATOM 6 C LIG 1 3.143 -0.724 1.641 0.00 0.00 +0.008 A ATOM 7 C LIG 1 2.063 -0.148 2.310 0.00 0.00 +0.042 A ATOM 8 C LIG 1 0.759 -0.476 1.940 0.00 0.00 +0.196 A ATOM 9 C LIG 1 0.535 -1.381 0.902 0.00 0.00 +0.042 A ATOM 10 C LIG 1 1.615 -1.957 0.234 0.00 0.00 +0.008 A BRANCH 8 11 ATOM 11 O LIG 1 -0.295 0.086 2.593 0.00 0.00 -0.287 OA ATOM 12 H LIG 1 -1.132 -0.240 2.224 0.00 0.00 +0.000 HD ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 13 ATOM 13 S LIG 1 6.734 -1.957 -0.874 0.00 0.00 +0.096 S ATOM 14 O LIG 1 7.611 -0.809 -1.006 0.00 0.00 -0.148 OA ATOM 15 O LIG 1 6.424 -2.784 -2.025 0.00 0.00 -0.148 OA BRANCH 13 19 ATOM 16 C LIG 1 8.540 -4.627 2.347 0.00 0.00 +0.000 A ATOM 17 C LIG 1 8.830 -3.263 2.329 0.00 0.00 +0.001 A ATOM 18 C LIG 1 8.276 -2.445 1.343 0.00 0.00 +0.020 A ATOM 19 C LIG 1 7.433 -2.992 0.376 0.00 0.00 +0.127 A ATOM 20 C LIG 1 7.143 -4.356 0.394 0.00 0.00 +0.020 A ATOM 21 C LIG 1 7.697 -5.174 1.380 0.00 0.00 +0.001 A ENDBRANCH 13 19 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 5175 REMARK Name = DCSD005738 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.010 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.073 A ATOM 4 BR LIG 1 4.303 -2.473 2.945 0.00 0.00 -0.046 Br ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.205 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.082 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 5 8 ATOM 8 O LIG 1 1.746 -1.094 4.040 0.00 0.00 -0.286 OA ATOM 9 H LIG 1 2.529 -1.537 4.398 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 6 10 ATOM 10 C LIG 1 -0.374 0.120 2.635 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -1.309 0.654 2.034 0.00 0.00 -0.283 OA ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 5176 REMARK Name = DCSD005739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.001 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.072 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.290 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.003 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.932 -2.258 2.736 0.00 0.00 +0.081 N ATOM 8 O LIG 1 3.874 -2.267 3.989 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 4.893 -2.769 2.110 0.00 0.00 -0.576 OA ENDBRANCH 3 7 BRANCH 1 10 ATOM 10 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.132 C BRANCH 10 11 ATOM 11 C LIG 1 -0.124 1.548 2.963 0.00 0.00 +0.078 C ATOM 12 N LIG 1 0.084 2.666 3.191 0.00 0.00 -0.196 NA ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 5177 REMARK Name = DCSD005740 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.093 -1.004 1.562 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.018 -1.998 1.823 0.00 0.00 +0.028 A ATOM 3 C LIG 1 2.579 -2.449 3.109 0.00 0.00 +0.236 C ATOM 4 O LIG 1 3.484 -3.508 2.705 0.00 0.00 -0.440 OA ATOM 5 C LIG 1 3.495 -3.703 1.349 0.00 0.00 +0.342 C ATOM 6 O LIG 1 4.154 -4.517 0.733 0.00 0.00 -0.245 OA ATOM 7 C LIG 1 2.560 -2.738 0.792 0.00 0.00 +0.081 A ATOM 8 C LIG 1 2.218 -2.536 -0.532 0.00 0.00 +0.082 A ATOM 9 C LIG 1 1.285 -1.536 -0.808 0.00 0.00 +0.290 A ATOM 10 C LIG 1 0.726 -0.775 0.233 0.00 0.00 +0.075 A ENDROOT BRANCH 9 11 ATOM 11 N LIG 1 0.897 -1.285 -2.151 0.00 0.00 +0.081 N ATOM 12 O LIG 1 1.405 -1.973 -3.069 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 0.057 -0.382 -2.382 0.00 0.00 -0.576 OA ENDBRANCH 9 11 TORSDOF 1 ENDMDL MODEL 5178 REMARK Name = DCSD005741 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.618 -0.630 -1.295 0.00 0.00 +0.021 A ATOM 2 C LIG 1 0.756 -0.098 -0.325 0.00 0.00 +0.083 A ATOM 3 N LIG 1 1.268 0.640 0.737 0.00 0.00 -0.203 N ATOM 4 H LIG 1 2.254 0.875 0.739 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.361 1.388 1.589 0.00 0.00 +0.296 C ATOM 6 C LIG 1 -0.961 0.644 1.797 0.00 0.00 +0.296 C ATOM 7 N LIG 1 -1.501 0.151 0.542 0.00 0.00 -0.203 N ATOM 8 H LIG 1 -2.478 -0.111 0.497 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.628 -0.345 -0.421 0.00 0.00 +0.086 A ATOM 10 C LIG 1 -1.123 -1.064 -1.518 0.00 0.00 +0.054 A ATOM 11 C LIG 1 -0.257 -1.572 -2.486 0.00 0.00 +0.140 A ATOM 12 C LIG 1 1.114 -1.361 -2.370 0.00 0.00 +0.038 A ENDROOT BRANCH 5 13 ATOM 13 O LIG 1 0.104 2.679 1.042 0.00 0.00 -0.194 OA ATOM 14 H LIG 1 0.967 3.108 0.929 0.00 0.00 +0.000 HD ENDBRANCH 5 13 BRANCH 6 15 ATOM 15 O LIG 1 -0.751 -0.431 2.708 0.00 0.00 -0.194 OA ATOM 16 H LIG 1 -1.607 -0.875 2.813 0.00 0.00 +0.000 HD ENDBRANCH 6 15 BRANCH 11 17 ATOM 17 O LIG 1 -0.751 -2.277 -3.539 0.00 0.00 -0.471 OA ATOM 18 C LIG 1 0.192 -2.772 -4.489 0.00 0.00 +0.253 C ENDBRANCH 11 17 TORSDOF 3 ENDMDL MODEL 5179 REMARK Name = DCSD005742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.062 -0.927 1.580 0.00 0.00 -0.028 C ATOM 2 C LIG 1 -0.128 -1.174 2.472 0.00 0.00 +0.045 C ATOM 3 C LIG 1 0.127 -0.606 3.869 0.00 0.00 +0.101 C ATOM 4 N LIG 1 1.407 -1.076 4.405 0.00 0.00 -0.245 N ATOM 5 C LIG 1 2.580 -0.814 3.558 0.00 0.00 +0.101 C ATOM 6 C LIG 1 1.470 -1.680 5.664 0.00 0.00 +0.405 C ATOM 7 O LIG 1 0.492 -1.901 6.376 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 2.380 -1.385 2.153 0.00 0.00 +0.045 C ATOM 9 C LIG 1 0.960 -0.328 0.385 0.00 0.00 +0.061 C ATOM 10 BR LIG 1 2.460 -0.003 -0.691 0.00 0.00 -0.042 Br ATOM 11 BR LIG 1 -0.691 0.232 -0.305 0.00 0.00 -0.042 Br ENDROOT BRANCH 6 12 ATOM 12 O LIG 1 2.749 -2.006 6.030 0.00 0.00 -0.442 OA BRANCH 12 13 ATOM 13 C LIG 1 2.899 -2.631 7.310 0.00 0.00 +0.138 C ATOM 14 C LIG 1 2.383 -1.673 8.383 0.00 0.00 +0.044 C ATOM 15 C LIG 1 4.386 -2.914 7.513 0.00 0.00 +0.044 C ATOM 16 C LIG 1 2.099 -3.933 7.312 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 2 ENDMDL MODEL 5180 REMARK Name = DCSD005743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.081 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.018 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.054 A ATOM 5 CL LIG 1 1.781 -1.123 4.401 0.00 0.00 -0.083 Cl ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.011 A ATOM 7 C LIG 1 -0.409 0.140 2.639 0.00 0.00 +0.032 C ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.003 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 10 O LIG 1 4.073 -2.203 -1.391 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 5.003 -2.778 0.585 0.00 0.00 -0.241 OA ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 5181 REMARK Name = DCSD005745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.107 -1.891 -0.291 0.00 0.00 +0.093 A ATOM 2 C LIG 1 -0.114 -1.060 0.180 0.00 0.00 +0.107 A ATOM 3 S LIG 1 1.020 -1.898 1.152 0.00 0.00 -0.075 S ATOM 4 C LIG 1 0.189 -3.369 0.941 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.641 -4.641 1.587 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -0.064 -5.850 0.953 0.00 0.00 +0.005 C ATOM 7 C LIG 1 -1.565 -5.594 0.753 0.00 0.00 +0.005 C ATOM 8 C LIG 1 -1.816 -4.402 -0.185 0.00 0.00 +0.027 C ATOM 9 C LIG 1 -0.938 -3.237 0.151 0.00 0.00 -0.012 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.174 -1.416 -1.137 0.00 0.00 +0.343 C ATOM 11 O LIG 1 -2.756 -2.099 -2.001 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 -2.489 -0.104 -0.883 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 -3.537 0.483 -1.661 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 2 14 ATOM 14 N LIG 1 0.105 0.280 0.002 0.00 0.00 -0.193 N ATOM 15 H LIG 1 -0.587 0.780 -0.589 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 1.084 1.197 0.451 0.00 0.00 +0.132 C ATOM 17 S LIG 1 2.417 0.954 1.427 0.00 0.00 -0.026 S BRANCH 16 18 ATOM 18 S LIG 1 0.711 2.830 -0.134 0.00 0.00 -0.090 S ATOM 19 C LIG 1 1.612 2.790 -1.702 0.00 0.00 +0.076 C ENDBRANCH 16 18 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 5 ENDMDL MODEL 5182 REMARK Name = DCSD005746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.103 0.307 0.407 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.314 0.124 1.801 0.00 0.00 -0.132 NA ATOM 3 H LIG 1 -0.147 -0.760 2.223 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -0.553 0.936 2.324 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.109 -0.993 -0.392 0.00 0.00 +0.020 C ATOM 6 C LIG 1 0.652 -2.187 0.170 0.00 0.00 +0.002 C ENDBRANCH 1 5 BRANCH 1 7 ATOM 7 C LIG 1 -0.707 1.465 -0.192 0.00 0.00 +0.133 C BRANCH 7 8 ATOM 8 C LIG 1 -0.367 1.840 -1.639 0.00 0.00 +0.366 C ATOM 9 O LIG 1 -1.322 2.270 -2.344 0.00 0.00 -0.246 OA ATOM 10 O LIG 1 0.843 1.653 -1.956 0.00 0.00 -0.246 OA ENDBRANCH 7 8 ENDBRANCH 1 7 TORSDOF 4 ENDMDL MODEL 5183 REMARK Name = DCSD005747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.252 1.877 1.024 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -1.117 2.691 1.759 0.00 0.00 +0.006 C ATOM 3 C LIG 1 -2.422 2.262 2.047 0.00 0.00 +0.065 C ATOM 4 C LIG 1 -2.842 0.995 1.583 0.00 0.00 +0.237 C ATOM 5 N LIG 1 -4.093 0.581 1.858 0.00 0.00 -0.157 NA ATOM 6 O LIG 1 -4.506 -0.573 1.446 0.00 0.00 -0.619 OA ATOM 7 C LIG 1 -4.968 1.316 2.557 0.00 0.00 +0.297 C ATOM 8 C LIG 1 -4.610 2.565 3.037 0.00 0.00 +0.049 C ATOM 9 C LIG 1 -5.581 3.384 3.813 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -1.970 0.186 0.848 0.00 0.00 +0.070 C ATOM 11 C LIG 1 -3.329 3.040 2.780 0.00 0.00 +0.008 C ATOM 12 C LIG 1 -0.677 0.629 0.571 0.00 0.00 +0.006 C ENDROOT TORSDOF 0 ENDMDL MODEL 5184 REMARK Name = DCSD005748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.610 2.565 3.037 0.00 0.00 +0.077 C ATOM 2 C LIG 1 -4.968 1.316 2.557 0.00 0.00 +0.302 C ATOM 3 N LIG 1 -4.093 0.581 1.858 0.00 0.00 -0.157 NA ATOM 4 O LIG 1 -4.505 -0.573 1.447 0.00 0.00 -0.619 OA ATOM 5 C LIG 1 -2.842 0.995 1.583 0.00 0.00 +0.237 C ATOM 6 C LIG 1 -2.422 2.262 2.047 0.00 0.00 +0.065 C ATOM 7 C LIG 1 -1.117 2.691 1.759 0.00 0.00 +0.002 C ATOM 8 C LIG 1 -0.252 1.877 1.024 0.00 0.00 -0.021 C ATOM 9 C LIG 1 1.132 2.344 0.724 0.00 0.00 +0.031 C ATOM 10 C LIG 1 -0.677 0.629 0.571 0.00 0.00 +0.002 C ATOM 11 C LIG 1 -1.970 0.186 0.848 0.00 0.00 +0.070 C ATOM 12 C LIG 1 -3.329 3.040 2.780 0.00 0.00 +0.012 C ENDROOT TORSDOF 0 ENDMDL MODEL 5185 REMARK Name = DCSD005749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.252 1.877 1.024 0.00 0.00 +0.004 C ATOM 2 C LIG 1 -0.677 0.629 0.571 0.00 0.00 +0.048 C ATOM 3 C LIG 1 -1.970 0.186 0.848 0.00 0.00 +0.260 C ATOM 4 C LIG 1 -2.842 0.995 1.583 0.00 0.00 +0.276 C ATOM 5 N LIG 1 -4.093 0.581 1.858 0.00 0.00 -0.154 NA ATOM 6 O LIG 1 -4.531 -0.567 1.458 0.00 0.00 -0.619 OA ATOM 7 C LIG 1 -4.968 1.316 2.557 0.00 0.00 +0.302 C ATOM 8 C LIG 1 -4.610 2.565 3.037 0.00 0.00 +0.077 C ATOM 9 C LIG 1 -3.329 3.040 2.780 0.00 0.00 +0.012 C ATOM 10 C LIG 1 -2.422 2.262 2.047 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -1.117 2.691 1.759 0.00 0.00 +0.006 C ENDROOT BRANCH 3 12 ATOM 12 O LIG 1 -2.303 -1.046 0.366 0.00 0.00 -0.280 OA ATOM 13 H LIG 1 -3.216 -1.264 0.609 0.00 0.00 +0.000 HD ENDBRANCH 3 12 TORSDOF 1 ENDMDL MODEL 5186 REMARK Name = DCSD005750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.911 -0.990 0.010 0.00 0.00 +0.000 C ATOM 2 C LIG 1 3.274 -0.877 -0.267 0.00 0.00 +0.000 C ATOM 3 C LIG 1 3.804 0.321 -0.776 0.00 0.00 +0.012 C ATOM 4 C LIG 1 2.939 1.413 -1.004 0.00 0.00 +0.071 C ATOM 5 C LIG 1 3.481 2.596 -1.510 0.00 0.00 +0.301 C ATOM 6 N LIG 1 4.792 2.683 -1.770 0.00 0.00 -0.152 NA ATOM 7 O LIG 1 5.258 3.789 -2.234 0.00 0.00 -0.619 OA ATOM 8 C LIG 1 5.636 1.666 -1.564 0.00 0.00 +0.302 C ATOM 9 C LIG 1 1.570 1.286 -0.721 0.00 0.00 +0.006 C ATOM 10 C LIG 1 5.167 0.460 -1.062 0.00 0.00 +0.077 C ATOM 11 C LIG 1 1.061 0.090 -0.216 0.00 0.00 +0.000 C ENDROOT TORSDOF 0 ENDMDL MODEL 5187 REMARK Name = DCSD005751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 3 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.016 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.073 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.016 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -0.315 0.089 2.629 0.00 0.00 -0.179 N ATOM 9 H LIG 1 -0.289 0.042 3.654 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.437 0.726 2.082 0.00 0.00 +0.246 C ATOM 11 O LIG 1 -1.690 0.901 0.895 0.00 0.00 -0.273 OA ATOM 12 C LIG 1 -2.381 1.213 3.153 0.00 0.00 +0.097 C ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 5188 REMARK Name = DCSD005752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.124 C ATOM 2 N LIG 1 2.867 -0.950 4.830 0.00 0.00 -0.029 NA ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.987 -1.491 0.612 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.944 -1.512 2.006 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 7 C LIG 1 0.698 -0.624 1.951 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.741 -0.603 0.557 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 0.440 -1.303 4.831 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -0.043 -0.326 5.702 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -1.263 -0.514 6.352 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.998 -1.678 6.133 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.515 -2.655 5.262 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.296 -2.467 4.611 0.00 0.00 +0.002 A ENDBRANCH 1 9 BRANCH 2 15 ATOM 15 O LIG 1 2.675 -0.993 6.213 0.00 0.00 -0.143 OA ATOM 16 H LIG 1 3.582 -0.867 6.540 0.00 0.00 +0.000 HD ENDBRANCH 2 15 TORSDOF 3 ENDMDL MODEL 5189 REMARK Name = DCSD005753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.101 4.129 0.00 0.00 +0.007 C ATOM 2 C LIG 1 2.781 -1.693 4.803 0.00 0.00 +0.041 C ATOM 3 BR LIG 1 3.002 -1.922 6.636 0.00 0.00 -0.049 Br ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 1.884 -1.037 -0.113 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.884 -2.255 0.567 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.842 -2.276 1.961 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.001 A ATOM 8 C LIG 1 1.800 0.139 1.996 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.842 0.160 0.602 0.00 0.00 +0.000 A ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 0.635 -0.505 4.925 0.00 0.00 +0.001 A ATOM 11 C LIG 1 0.699 0.829 5.329 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.344 1.384 6.070 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.452 0.606 6.407 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.516 -0.728 6.003 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -0.473 -1.283 5.262 0.00 0.00 +0.000 A ENDBRANCH 1 10 TORSDOF 2 ENDMDL MODEL 5190 REMARK Name = DCSD005754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.101 4.129 0.00 0.00 +0.006 C ATOM 2 C LIG 1 0.848 -1.888 4.795 0.00 0.00 +0.035 C ATOM 3 BR LIG 1 -0.406 -2.996 3.921 0.00 0.00 -0.049 Br ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 1.883 -1.035 -0.113 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.067 -0.137 0.575 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.025 -0.159 1.969 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.001 A ATOM 8 C LIG 1 2.616 -1.977 1.988 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.658 -1.955 0.594 0.00 0.00 +0.000 A ENDBRANCH 1 7 BRANCH 2 10 ATOM 10 C LIG 1 0.765 -1.943 6.226 0.00 0.00 +0.006 A ATOM 11 C LIG 1 1.521 -2.879 6.932 0.00 0.00 +0.001 A ATOM 12 C LIG 1 1.440 -2.933 8.323 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.604 -2.051 9.008 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.152 -1.115 8.302 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -0.071 -1.061 6.911 0.00 0.00 +0.001 A ENDBRANCH 2 10 BRANCH 1 16 ATOM 16 C LIG 1 2.705 -0.261 4.933 0.00 0.00 +0.001 A ATOM 17 C LIG 1 3.942 -0.779 5.316 0.00 0.00 +0.000 A ATOM 18 C LIG 1 4.824 0.001 6.063 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.470 1.300 6.426 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.234 1.819 6.043 0.00 0.00 +0.000 A ATOM 21 C LIG 1 2.351 1.039 5.296 0.00 0.00 +0.000 A ENDBRANCH 1 16 TORSDOF 3 ENDMDL MODEL 5191 REMARK Name = DCSD005755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.071 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.017 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.073 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.017 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.315 0.089 2.629 0.00 0.00 -0.179 N ATOM 8 H LIG 1 -0.289 0.042 3.654 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -1.437 0.726 2.082 0.00 0.00 +0.246 C ATOM 10 O LIG 1 -1.690 0.901 0.895 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 -2.381 1.213 3.153 0.00 0.00 +0.097 C ENDBRANCH 5 7 BRANCH 2 12 ATOM 12 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.419 C ATOM 13 F LIG 1 4.212 -3.575 0.154 0.00 0.00 -0.166 F ATOM 14 F LIG 1 5.278 -1.681 0.204 0.00 0.00 -0.166 F ATOM 15 F LIG 1 3.983 -2.150 -1.472 0.00 0.00 -0.166 F ENDBRANCH 2 12 TORSDOF 2 ENDMDL MODEL 5192 REMARK Name = DCSD005756 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.081 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.202 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.081 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.971 -2.278 2.733 0.00 0.00 +0.237 C ATOM 8 O LIG 1 4.008 -2.337 3.965 0.00 0.00 -0.283 OA ENDBRANCH 3 7 BRANCH 4 9 ATOM 9 O LIG 1 1.758 -1.099 4.040 0.00 0.00 -0.286 OA ATOM 10 H LIG 1 2.544 -1.544 4.390 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 5 11 ATOM 11 C LIG 1 -0.373 0.121 2.636 0.00 0.00 +0.237 C ATOM 12 O LIG 1 -1.308 0.656 2.037 0.00 0.00 -0.283 OA ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 5193 REMARK Name = DCSD005757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.001 A ATOM 2 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.073 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.017 A ATOM 5 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.017 A ATOM 6 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.073 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.001 A ATOM 9 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.001 A ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 2.455 -0.284 -0.815 0.00 0.00 -0.179 N ATOM 12 H LIG 1 3.404 -0.535 -1.107 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 2.124 1.071 -0.913 0.00 0.00 +0.246 C ATOM 14 O LIG 1 1.059 1.605 -0.621 0.00 0.00 -0.273 OA ATOM 15 C LIG 1 3.276 1.887 -1.445 0.00 0.00 +0.097 C ENDBRANCH 3 11 BRANCH 6 16 ATOM 16 N LIG 1 0.918 -6.060 0.634 0.00 0.00 -0.179 N ATOM 17 H LIG 1 -0.031 -5.807 0.927 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 1.248 -7.415 0.733 0.00 0.00 +0.246 C ATOM 19 O LIG 1 2.315 -7.948 0.447 0.00 0.00 -0.273 OA ATOM 20 C LIG 1 0.096 -8.229 1.265 0.00 0.00 +0.097 C ENDBRANCH 6 16 TORSDOF 2 ENDMDL MODEL 5194 REMARK Name = DCSD005758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.712 -1.054 6.363 0.00 0.00 +0.196 C ATOM 2 O LIG 1 1.775 -0.959 6.967 0.00 0.00 -0.287 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.558 -1.155 7.122 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -0.664 -0.572 8.385 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -1.858 -0.666 9.098 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -2.947 -1.344 8.549 0.00 0.00 +0.139 A ATOM 7 C LIG 1 -2.841 -1.927 7.286 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -1.647 -1.832 6.573 0.00 0.00 +0.006 A BRANCH 6 9 ATOM 9 O LIG 1 -4.112 -1.436 9.246 0.00 0.00 -0.471 OA ATOM 10 C LIG 1 -5.186 -2.143 8.626 0.00 0.00 +0.253 C ENDBRANCH 6 9 ENDBRANCH 1 3 BRANCH 1 12 ATOM 11 C LIG 1 1.752 -0.920 4.131 0.00 0.00 +0.003 C ATOM 12 C LIG 1 0.630 -1.041 4.876 0.00 0.00 +0.042 C BRANCH 11 16 ATOM 13 C LIG 1 1.872 -0.799 -0.110 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.945 -0.306 0.633 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.905 -0.346 2.027 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.793 -0.879 2.678 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.720 -1.372 1.935 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.760 -1.332 0.541 0.00 0.00 +0.000 A ENDBRANCH 11 16 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 5195 REMARK Name = DCSD005760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.023 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.145 C ATOM 8 N LIG 1 5.043 -2.797 0.521 0.00 0.00 -0.028 NA BRANCH 8 9 ATOM 9 O LIG 1 5.958 -3.271 -0.422 0.00 0.00 -0.143 OA ATOM 10 H LIG 1 6.640 -3.665 0.148 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 5 11 ATOM 11 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 -1.313 0.666 1.814 0.00 0.00 +0.253 C ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 5196 REMARK Name = DCSD005761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.873 1.279 1.506 0.00 0.00 +0.005 A ATOM 2 C LIG 1 -0.148 0.479 0.964 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -1.349 0.294 1.653 0.00 0.00 +0.042 A ATOM 4 C LIG 1 -1.490 0.923 2.873 0.00 0.00 +0.176 A ATOM 5 O LIG 1 -2.583 0.860 3.683 0.00 0.00 -0.435 OA ATOM 6 C LIG 1 -2.159 1.692 4.782 0.00 0.00 +0.429 C ATOM 7 O LIG 1 -0.833 2.233 4.612 0.00 0.00 -0.435 OA ATOM 8 C LIG 1 -0.491 1.707 3.404 0.00 0.00 +0.176 A ATOM 9 C LIG 1 0.704 1.905 2.744 0.00 0.00 +0.040 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 0.048 -0.163 -0.326 0.00 0.00 +0.145 C ATOM 11 N LIG 1 -0.854 -0.918 -0.886 0.00 0.00 -0.028 NA BRANCH 11 12 ATOM 12 O LIG 1 -0.370 -1.385 -2.111 0.00 0.00 -0.143 OA ATOM 13 H LIG 1 -1.117 -1.923 -2.423 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 5197 REMARK Name = DCSD005762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.005 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.057 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.140 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.970 -2.278 2.735 0.00 0.00 +0.148 C ATOM 8 N LIG 1 4.994 -2.825 2.146 0.00 0.00 -0.028 NA BRANCH 8 9 ATOM 9 O LIG 1 5.863 -3.336 3.114 0.00 0.00 -0.143 OA ATOM 10 H LIG 1 6.571 -3.709 2.563 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 3 7 BRANCH 4 11 ATOM 11 O LIG 1 1.739 -1.091 4.037 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 0.599 -0.482 4.640 0.00 0.00 +0.253 C ENDBRANCH 4 11 TORSDOF 3 ENDMDL MODEL 5198 REMARK Name = DCSD005763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.011 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.060 A ATOM 4 CL LIG 1 4.186 -2.399 2.850 0.00 0.00 -0.082 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.044 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.060 A ATOM 7 CL LIG 1 -0.593 0.240 2.743 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.011 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.755 -1.100 4.137 0.00 0.00 +0.147 C ATOM 10 N LIG 1 1.753 -2.203 4.821 0.00 0.00 -0.028 NA BRANCH 10 11 ATOM 11 O LIG 1 1.704 -1.894 6.183 0.00 0.00 -0.143 OA ATOM 12 H LIG 1 1.708 -2.780 6.585 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 5 9 TORSDOF 2 ENDMDL MODEL 5199 REMARK Name = DCSD005764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.610 2.565 3.037 0.00 0.00 +0.077 C ATOM 2 C LIG 1 -4.968 1.316 2.557 0.00 0.00 +0.302 C ATOM 3 N LIG 1 -4.093 0.581 1.858 0.00 0.00 -0.157 NA ATOM 4 O LIG 1 -4.506 -0.572 1.446 0.00 0.00 -0.619 OA ATOM 5 C LIG 1 -2.842 0.995 1.583 0.00 0.00 +0.237 C ATOM 6 C LIG 1 -2.422 2.262 2.047 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -1.117 2.691 1.759 0.00 0.00 +0.043 C ATOM 8 C LIG 1 -0.252 1.877 1.024 0.00 0.00 +0.139 C ATOM 9 C LIG 1 -0.677 0.629 0.571 0.00 0.00 +0.043 C ATOM 10 C LIG 1 -1.970 0.186 0.848 0.00 0.00 +0.074 C ATOM 11 C LIG 1 -3.329 3.040 2.780 0.00 0.00 +0.012 C ENDROOT BRANCH 8 12 ATOM 12 O LIG 1 1.012 2.304 0.750 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 1.844 1.425 -0.004 0.00 0.00 +0.253 C ENDBRANCH 8 12 TORSDOF 1 ENDMDL MODEL 5200 REMARK Name = DCSD005765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.252 1.877 1.024 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -1.117 2.691 1.759 0.00 0.00 +0.006 C ATOM 3 C LIG 1 -2.422 2.262 2.047 0.00 0.00 +0.065 C ATOM 4 C LIG 1 -2.842 0.995 1.583 0.00 0.00 +0.237 C ATOM 5 N LIG 1 -4.093 0.581 1.858 0.00 0.00 -0.156 NA ATOM 6 O LIG 1 -4.483 -0.578 1.435 0.00 0.00 -0.619 OA ATOM 7 C LIG 1 -4.968 1.316 2.557 0.00 0.00 +0.271 C ATOM 8 BR LIG 1 -6.738 0.717 2.938 0.00 0.00 +0.029 Br ATOM 9 C LIG 1 -4.610 2.565 3.037 0.00 0.00 +0.078 C ATOM 10 C LIG 1 -1.970 0.186 0.848 0.00 0.00 +0.070 C ATOM 11 C LIG 1 -3.329 3.040 2.780 0.00 0.00 +0.013 C ATOM 12 C LIG 1 -0.677 0.629 0.571 0.00 0.00 +0.006 C ENDROOT TORSDOF 0 ENDMDL MODEL 5201 REMARK Name = DCSD005766 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.049 -0.936 -0.038 0.00 0.00 +0.322 C ATOM 2 N LIG 1 -0.230 -1.104 0.127 0.00 0.00 -0.134 N ATOM 3 O LIG 1 -0.839 -2.197 0.298 0.00 0.00 -0.618 OA ATOM 4 C LIG 1 -0.885 0.117 0.093 0.00 0.00 +0.393 C ATOM 5 N LIG 1 -0.059 1.079 -0.091 0.00 0.00 -0.259 N ATOM 6 C LIG 1 -0.370 2.506 -0.181 0.00 0.00 +0.137 C ATOM 7 C LIG 1 1.317 0.531 -0.203 0.00 0.00 +0.159 C ENDROOT TORSDOF 0 ENDMDL MODEL 5202 REMARK Name = DCSD005767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.000 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 +0.000 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.000 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.954 -2.125 4.720 0.00 0.00 +0.000 C ATOM 8 N LIG 1 0.075 -3.013 5.275 0.00 0.00 +0.500 N ATOM 9 H LIG 1 -0.792 -3.329 4.859 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 0.547 -3.461 6.551 0.00 0.00 +0.000 C ATOM 11 C LIG 1 1.857 -2.678 6.678 0.00 0.00 +0.000 C ATOM 12 N LIG 1 2.018 -1.860 5.441 0.00 0.00 +0.500 NA ENDBRANCH 3 7 TORSDOF 1 ENDMDL MODEL 5203 REMARK Name = DCSD005768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.941 -2.579 0.911 0.00 0.00 +0.189 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 3.937 -5.604 -1.614 0.00 0.00 +0.022 A ATOM 3 C LIG 1 3.769 -4.619 -0.644 0.00 0.00 +0.081 A ATOM 4 N LIG 1 4.834 -4.147 0.031 0.00 0.00 -0.244 NA ATOM 5 C LIG 1 4.627 -3.191 0.965 0.00 0.00 +0.099 A ATOM 6 C LIG 1 3.389 -2.665 1.273 0.00 0.00 +0.019 A ATOM 7 C LIG 1 2.293 -3.153 0.575 0.00 0.00 +0.012 A ATOM 8 C LIG 1 2.463 -4.144 -0.401 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.374 -4.659 -1.124 0.00 0.00 +0.038 A ATOM 10 C LIG 1 1.571 -5.643 -2.089 0.00 0.00 +0.139 A ATOM 11 C LIG 1 2.855 -6.116 -2.333 0.00 0.00 +0.038 A BRANCH 10 12 ATOM 12 O LIG 1 0.515 -6.139 -2.787 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 0.793 -7.145 -3.760 0.00 0.00 +0.253 C ENDBRANCH 10 12 ENDBRANCH 1 7 BRANCH 1 14 ATOM 14 C LIG 1 0.892 -1.063 0.709 0.00 0.00 +0.092 C ATOM 15 N LIG 1 -0.419 -0.485 1.106 0.00 0.00 -0.271 NA ATOM 16 C LIG 1 -0.278 0.992 1.167 0.00 0.00 +0.076 C ATOM 17 C LIG 1 0.303 1.561 -0.151 0.00 0.00 +0.038 C ATOM 18 C LIG 1 0.296 0.439 -1.218 0.00 0.00 +0.008 C ATOM 19 C LIG 1 -1.105 -0.195 -1.280 0.00 0.00 +0.018 C ATOM 20 C LIG 1 -1.455 -0.792 0.092 0.00 0.00 +0.072 C ATOM 21 C LIG 1 1.257 -0.666 -0.739 0.00 0.00 +0.019 C BRANCH 17 22 ATOM 22 C LIG 1 -0.431 2.789 -0.597 0.00 0.00 -0.025 C ATOM 23 C LIG 1 0.136 3.993 -0.733 0.00 0.00 -0.005 C ENDBRANCH 17 22 ENDBRANCH 1 14 BRANCH 1 24 ATOM 24 O LIG 1 0.650 -2.865 2.275 0.00 0.00 -0.217 OA ATOM 25 H LIG 1 -0.223 -2.484 2.459 0.00 0.00 +0.000 HD ENDBRANCH 1 24 TORSDOF 5 ENDMDL MODEL 5204 REMARK Name = DCSD005769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.058 -0.895 -0.624 0.00 0.00 +0.113 C ATOM 2 N LIG 1 0.125 0.148 0.418 0.00 0.00 -0.221 N ATOM 3 C LIG 1 0.962 -0.059 1.533 0.00 0.00 +0.409 C ATOM 4 O LIG 1 1.195 0.783 2.399 0.00 0.00 -0.226 OA ATOM 5 C LIG 1 -0.498 1.378 0.254 0.00 0.00 +0.074 C ATOM 6 C LIG 1 -1.334 1.690 -0.741 0.00 0.00 +0.054 C ATOM 7 C LIG 1 -1.719 0.656 -1.723 0.00 0.00 +0.176 C ATOM 8 O LIG 1 -2.356 0.960 -2.729 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 -1.388 -0.773 -1.379 0.00 0.00 +0.094 C ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 3.297 -1.153 -3.326 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.858 0.092 -2.876 0.00 0.00 -0.000 A ATOM 12 C LIG 1 1.774 0.175 -2.003 0.00 0.00 -0.003 A ATOM 13 C LIG 1 1.129 -0.987 -1.579 0.00 0.00 -0.003 A ATOM 14 C LIG 1 1.568 -2.232 -2.029 0.00 0.00 -0.003 A ATOM 15 C LIG 1 2.652 -2.315 -2.903 0.00 0.00 -0.000 A ENDBRANCH 1 13 BRANCH 3 16 ATOM 16 O LIG 1 1.507 -1.317 1.556 0.00 0.00 -0.429 OA BRANCH 16 17 ATOM 17 C LIG 1 2.375 -1.611 2.656 0.00 0.00 +0.237 C BRANCH 17 18 ATOM 18 C LIG 1 2.876 -3.019 2.522 0.00 0.00 +0.021 A ATOM 19 C LIG 1 4.054 -3.276 1.819 0.00 0.00 -0.001 A ATOM 20 C LIG 1 4.520 -4.585 1.694 0.00 0.00 -0.000 A ATOM 21 C LIG 1 3.808 -5.637 2.271 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.631 -5.380 2.973 0.00 0.00 -0.000 A ATOM 23 C LIG 1 2.165 -4.072 3.098 0.00 0.00 -0.001 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 4 ENDMDL MODEL 5205 REMARK Name = DCSD005770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.305 0.940 0.651 0.00 0.00 +0.108 C ATOM 2 N LIG 1 -0.032 -0.440 0.226 0.00 0.00 -0.243 N ATOM 3 C LIG 1 0.880 -1.059 -0.740 0.00 0.00 +0.105 C ATOM 4 C LIG 1 0.966 -0.233 -2.012 0.00 0.00 +0.086 C ATOM 5 C LIG 1 1.303 1.201 -1.678 0.00 0.00 +0.154 C ATOM 6 O LIG 1 2.116 1.843 -2.341 0.00 0.00 -0.296 OA ATOM 7 C LIG 1 -1.133 -1.162 0.704 0.00 0.00 +0.405 C ATOM 8 O LIG 1 -1.407 -2.313 0.367 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 0.486 1.850 -0.578 0.00 0.00 +0.089 C ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 3.517 0.941 3.532 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.789 1.178 2.184 0.00 0.00 -0.000 A ATOM 12 C LIG 1 2.750 1.178 1.253 0.00 0.00 -0.003 A ATOM 13 C LIG 1 1.440 0.941 1.670 0.00 0.00 -0.004 A ATOM 14 C LIG 1 1.169 0.704 3.018 0.00 0.00 -0.003 A ATOM 15 C LIG 1 2.208 0.704 3.949 0.00 0.00 -0.000 A ENDBRANCH 1 13 BRANCH 7 16 ATOM 16 O LIG 1 -1.889 -0.448 1.596 0.00 0.00 -0.429 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.037 -1.117 2.130 0.00 0.00 +0.237 C BRANCH 17 18 ATOM 18 C LIG 1 -3.742 -0.195 3.082 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -4.741 0.658 2.614 0.00 0.00 -0.001 A ATOM 20 C LIG 1 -5.396 1.516 3.498 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -5.053 1.519 4.849 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.054 0.666 5.317 0.00 0.00 -0.000 A ATOM 23 C LIG 1 -3.398 -0.192 4.434 0.00 0.00 -0.001 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 7 16 TORSDOF 4 ENDMDL MODEL 5206 REMARK Name = DCSD005771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.776 -1.210 7.220 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -1.033 -1.967 8.126 0.00 0.00 +0.042 A ATOM 3 C LIG 1 0.208 -2.482 7.752 0.00 0.00 +0.196 A ATOM 4 C LIG 1 0.706 -2.241 6.472 0.00 0.00 +0.044 A ATOM 5 C LIG 1 -0.037 -1.484 5.565 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -1.278 -0.969 5.939 0.00 0.00 +0.002 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 0.933 -3.220 8.636 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 0.457 -3.299 9.478 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 C LIG 1 0.489 -1.230 4.213 0.00 0.00 +0.093 C ATOM 10 N LIG 1 -0.165 -0.536 3.351 0.00 0.00 -0.273 NA BRANCH 10 11 ATOM 11 C LIG 1 0.545 -0.409 2.070 0.00 0.00 +0.085 C ATOM 12 C LIG 1 1.881 0.288 2.325 0.00 0.00 +0.024 C ATOM 13 C LIG 1 -0.327 0.425 1.132 0.00 0.00 +0.024 C ATOM 14 C LIG 1 0.762 -1.810 1.499 0.00 0.00 +0.024 C ENDBRANCH 10 11 ENDBRANCH 5 9 TORSDOF 3 ENDMDL MODEL 5207 REMARK Name = DCSD005772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.862 -1.478 6.263 0.00 0.00 +0.228 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.175 -2.387 6.903 0.00 0.00 +0.023 A ATOM 3 C LIG 1 0.133 -3.723 7.158 0.00 0.00 -0.001 A ATOM 4 C LIG 1 -0.819 -4.558 7.745 0.00 0.00 -0.000 A ATOM 5 C LIG 1 -2.077 -4.056 8.076 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -2.385 -2.719 7.821 0.00 0.00 -0.000 A ATOM 7 C LIG 1 -1.433 -1.885 7.234 0.00 0.00 -0.001 A ENDBRANCH 1 2 BRANCH 1 9 ATOM 8 C LIG 1 1.835 -1.391 4.133 0.00 0.00 +0.096 C ATOM 9 N LIG 1 0.727 -1.533 4.794 0.00 0.00 -0.242 NA BRANCH 8 13 ATOM 10 C LIG 1 2.005 -1.467 -0.107 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.783 -1.628 0.545 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.727 -1.603 1.938 0.00 0.00 +0.002 A ATOM 13 C LIG 1 1.893 -1.417 2.680 0.00 0.00 +0.019 A ATOM 14 C LIG 1 3.116 -1.256 2.028 0.00 0.00 +0.002 A ATOM 15 C LIG 1 3.172 -1.281 0.634 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 1 9 BRANCH 1 16 ATOM 16 N LIG 1 0.706 -0.086 6.728 0.00 0.00 -0.242 NA ATOM 17 C LIG 1 1.379 0.212 7.785 0.00 0.00 +0.096 C BRANCH 17 18 ATOM 18 C LIG 1 1.336 1.557 8.383 0.00 0.00 +0.019 A ATOM 19 C LIG 1 0.556 2.555 7.800 0.00 0.00 +0.002 A ATOM 20 C LIG 1 0.516 3.829 8.366 0.00 0.00 +0.000 A ATOM 21 C LIG 1 1.257 4.105 9.515 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.037 3.107 10.098 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.077 1.833 9.532 0.00 0.00 +0.002 A ENDBRANCH 17 18 ENDBRANCH 1 16 TORSDOF 5 ENDMDL MODEL 5208 REMARK Name = DCSD005775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.972 0.380 0.215 0.00 0.00 +0.162 C ATOM 2 N LIG 1 0.862 1.195 0.291 0.00 0.00 -0.225 NA ATOM 3 C LIG 1 -0.131 0.379 0.283 0.00 0.00 +0.107 C ATOM 4 C LIG 1 0.316 -1.052 0.397 0.00 0.00 +0.101 C ATOM 5 C LIG 1 -0.418 -1.867 -0.614 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -1.648 -1.494 -1.010 0.00 0.00 +0.002 C ATOM 7 C LIG 1 -2.268 -0.279 -0.505 0.00 0.00 +0.008 C ATOM 8 C LIG 1 -1.563 0.675 0.122 0.00 0.00 +0.099 C ATOM 9 N LIG 1 1.763 -0.908 0.177 0.00 0.00 -0.225 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.537 1.873 -0.931 0.00 0.00 +0.004 A ATOM 11 C LIG 1 3.283 0.989 0.117 0.00 0.00 +0.037 A ATOM 12 C LIG 1 4.282 0.706 1.048 0.00 0.00 +0.047 A ATOM 13 C LIG 1 5.536 1.306 0.931 0.00 0.00 +0.013 A ATOM 14 C LIG 1 5.790 2.191 -0.118 0.00 0.00 +0.058 A ATOM 15 CL LIG 1 7.336 2.932 -0.262 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 4.790 2.474 -1.049 0.00 0.00 +0.011 A BRANCH 12 17 ATOM 17 C LIG 1 4.035 -0.237 2.181 0.00 0.00 +0.341 C ATOM 18 F LIG 1 5.137 -0.340 2.968 0.00 0.00 -0.193 F ATOM 19 F LIG 1 3.033 0.219 2.976 0.00 0.00 -0.193 F ENDBRANCH 12 17 ENDBRANCH 1 11 BRANCH 8 20 ATOM 20 C LIG 1 -2.198 1.983 0.521 0.00 0.00 +0.389 C ATOM 21 O LIG 1 -1.431 2.802 1.106 0.00 0.00 -0.240 OA ATOM 22 O LIG 1 -3.423 2.104 0.223 0.00 0.00 -0.240 OA ENDBRANCH 8 20 TORSDOF 3 ENDMDL MODEL 5209 REMARK Name = DCSD005776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.106 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.025 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.077 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 3 7 ATOM 7 S LIG 1 4.175 -2.396 2.903 0.00 0.00 +0.011 S ATOM 8 O LIG 1 4.212 -1.821 4.241 0.00 0.00 -0.169 OA ATOM 9 O LIG 1 5.371 -2.370 2.073 0.00 0.00 -0.169 OA ATOM 10 C LIG 1 3.672 -4.093 3.083 0.00 0.00 +0.182 C ENDBRANCH 3 7 BRANCH 5 11 ATOM 11 C LIG 1 -0.362 0.112 2.657 0.00 0.00 +0.341 C ATOM 12 O LIG 1 -1.022 1.071 2.236 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 -0.605 -0.520 3.846 0.00 0.00 -0.445 OA BRANCH 13 14 ATOM 14 C LIG 1 -1.694 -0.024 4.632 0.00 0.00 +0.209 C ATOM 15 C LIG 1 -1.802 -0.845 5.899 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 5 11 TORSDOF 4 ENDMDL MODEL 5210 REMARK Name = DCSD005777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.395 -1.627 -1.175 0.00 0.00 +0.049 C ATOM 2 C LIG 1 -0.970 -1.185 -1.396 0.00 0.00 +0.145 C ATOM 3 F LIG 1 -1.618 -1.647 -2.484 0.00 0.00 -0.204 F ATOM 4 C LIG 1 -1.575 -0.331 -0.552 0.00 0.00 +0.067 C ATOM 5 C LIG 1 -0.862 0.115 0.692 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.605 -0.025 0.578 0.00 0.00 -0.283 N ATOM 7 C LIG 1 1.201 1.005 1.032 0.00 0.00 +0.165 C ATOM 8 C LIG 1 0.101 1.969 1.353 0.00 0.00 +0.125 C ATOM 9 N LIG 1 -1.088 1.530 1.079 0.00 0.00 -0.225 NA ATOM 10 C LIG 1 1.153 -1.024 -0.240 0.00 0.00 +0.084 C ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 2.657 1.220 1.113 0.00 0.00 +0.405 C ATOM 12 O LIG 1 3.377 0.193 1.372 0.00 0.00 -0.239 OA ATOM 13 O LIG 1 3.074 2.415 0.916 0.00 0.00 -0.239 OA ENDBRANCH 7 11 TORSDOF 1 ENDMDL MODEL 5211 REMARK Name = DCSD005778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.970 4.198 0.749 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -1.067 5.260 0.712 0.00 0.00 +0.004 A ATOM 3 C LIG 1 0.096 5.161 -0.052 0.00 0.00 +0.071 A ATOM 4 C LIG 1 0.356 3.999 -0.779 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -0.547 2.937 -0.742 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -1.710 3.036 0.021 0.00 0.00 -0.004 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.261 1.651 -1.548 0.00 0.00 +0.117 C ATOM 8 C LIG 1 -1.580 0.958 -1.968 0.00 0.00 +0.047 C ATOM 9 C LIG 1 -1.352 -0.227 -2.904 0.00 0.00 +0.143 C ATOM 10 O LIG 1 -0.591 0.157 -4.044 0.00 0.00 -0.354 OA ATOM 11 C LIG 1 0.705 0.626 -3.680 0.00 0.00 +0.143 C ATOM 12 C LIG 1 0.597 1.878 -2.814 0.00 0.00 +0.047 C BRANCH 7 13 ATOM 13 C LIG 1 0.519 0.752 -0.612 0.00 0.00 +0.368 C ATOM 14 O LIG 1 -0.189 -0.018 0.096 0.00 0.00 -0.245 OA ATOM 15 O LIG 1 1.773 0.887 -0.656 0.00 0.00 -0.245 OA ENDBRANCH 7 13 ENDBRANCH 5 7 BRANCH 3 16 ATOM 16 C LIG 1 1.062 6.296 -0.091 0.00 0.00 +0.419 C ATOM 17 F LIG 1 1.245 6.788 -1.351 0.00 0.00 -0.166 F ATOM 18 F LIG 1 2.309 5.969 0.359 0.00 0.00 -0.166 F ATOM 19 F LIG 1 0.680 7.366 0.668 0.00 0.00 -0.166 F ENDBRANCH 3 16 TORSDOF 3 ENDMDL MODEL 5212 REMARK Name = DCSD005779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.308 -3.815 0.036 0.00 0.00 +0.003 A ATOM 2 C LIG 1 0.337 -4.550 1.031 0.00 0.00 +0.037 A ATOM 3 C LIG 1 0.350 -4.082 2.345 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.281 -2.880 2.665 0.00 0.00 -0.003 A ATOM 5 C LIG 1 -0.925 -2.145 1.670 0.00 0.00 -0.020 A ATOM 6 C LIG 1 -0.939 -2.612 0.356 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.988 -5.802 0.670 0.00 0.00 +0.162 C ATOM 8 N LIG 1 0.237 -6.784 0.066 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 1.092 -7.707 -0.199 0.00 0.00 +0.101 C ATOM 10 C LIG 1 2.435 -7.426 0.417 0.00 0.00 +0.101 C ATOM 11 C LIG 1 3.490 -7.670 -0.609 0.00 0.00 +0.021 C ATOM 12 C LIG 1 3.281 -8.574 -1.582 0.00 0.00 +0.002 C ATOM 13 C LIG 1 2.021 -9.293 -1.683 0.00 0.00 +0.002 C ATOM 14 C LIG 1 0.912 -8.902 -1.036 0.00 0.00 +0.021 C ATOM 15 N LIG 1 2.259 -6.026 0.834 0.00 0.00 -0.225 NA ENDBRANCH 2 7 BRANCH 3 16 ATOM 16 C LIG 1 1.034 -4.849 3.430 0.00 0.00 +0.341 C ATOM 17 F LIG 1 0.900 -4.215 4.624 0.00 0.00 -0.193 F ATOM 18 F LIG 1 0.474 -6.077 3.578 0.00 0.00 -0.193 F ENDBRANCH 3 16 BRANCH 5 19 ATOM 19 C LIG 1 -1.607 -0.844 2.015 0.00 0.00 +0.059 C BRANCH 19 20 ATOM 20 C LIG 1 -0.673 0.340 1.885 0.00 0.00 +0.151 C ATOM 21 O LIG 1 0.183 0.432 3.027 0.00 0.00 -0.334 OA ATOM 22 C LIG 1 0.518 1.827 3.118 0.00 0.00 +0.187 C ATOM 23 O LIG 1 -0.341 2.588 2.253 0.00 0.00 -0.332 OA ATOM 24 C LIG 1 0.314 2.282 4.558 0.00 0.00 +0.061 C ATOM 25 C LIG 1 1.961 2.029 2.673 0.00 0.00 +0.061 C ATOM 26 C LIG 1 -1.375 1.676 1.878 0.00 0.00 +0.174 C ENDBRANCH 19 20 ENDBRANCH 5 19 TORSDOF 4 ENDMDL MODEL 5213 REMARK Name = DCSD005780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.398 1.516 2.637 0.00 0.00 -0.175 N ATOM 2 H LIG 1 0.382 1.972 2.171 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.361 0.113 2.657 0.00 0.00 +0.269 C ATOM 4 O LIG 1 -1.240 -0.581 3.187 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -3.340 4.041 4.272 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -2.240 4.596 3.618 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -1.260 3.765 3.072 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -1.381 2.380 3.181 0.00 0.00 +0.080 A ATOM 9 C LIG 1 -2.482 1.825 3.835 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -3.461 2.656 4.380 0.00 0.00 +0.001 A BRANCH 7 11 ATOM 11 C LIG 1 -0.124 4.377 2.395 0.00 0.00 +0.343 C ATOM 12 O LIG 1 -0.215 5.112 1.405 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 1.057 4.037 2.995 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 2.251 4.580 2.420 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 3 15 ATOM 15 C LIG 1 0.815 -0.482 2.042 0.00 0.00 +0.055 A ATOM 16 C LIG 1 2.015 0.229 1.999 0.00 0.00 +0.008 A ATOM 17 C LIG 1 3.142 -0.343 1.409 0.00 0.00 +0.072 A ATOM 18 C LIG 1 3.070 -1.623 0.862 0.00 0.00 +0.004 A ATOM 19 C LIG 1 1.871 -2.334 0.905 0.00 0.00 +0.000 A ATOM 20 C LIG 1 0.743 -1.763 1.494 0.00 0.00 +0.005 A BRANCH 17 21 ATOM 21 C LIG 1 4.425 0.417 1.364 0.00 0.00 +0.419 C ATOM 22 F LIG 1 4.889 0.739 2.607 0.00 0.00 -0.166 F ATOM 23 F LIG 1 4.337 1.600 0.688 0.00 0.00 -0.166 F ATOM 24 F LIG 1 5.443 -0.264 0.758 0.00 0.00 -0.166 F ENDBRANCH 17 21 ENDBRANCH 3 15 TORSDOF 5 ENDMDL MODEL 5214 REMARK Name = DCSD005781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.398 1.516 2.637 0.00 0.00 -0.175 N ATOM 2 H LIG 1 0.382 1.972 2.170 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.361 0.113 2.658 0.00 0.00 +0.269 C ATOM 4 O LIG 1 -1.239 -0.580 3.189 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -3.338 4.041 4.274 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -2.239 4.596 3.619 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -1.260 3.765 3.073 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -1.381 2.380 3.182 0.00 0.00 +0.080 A ATOM 9 C LIG 1 -2.480 1.825 3.837 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -3.459 2.656 4.383 0.00 0.00 +0.001 A BRANCH 7 11 ATOM 11 C LIG 1 -0.124 4.377 2.395 0.00 0.00 +0.343 C ATOM 12 O LIG 1 0.493 3.855 1.460 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 0.172 5.603 2.923 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 1.273 6.307 2.337 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 3 15 ATOM 15 C LIG 1 0.815 -0.481 2.042 0.00 0.00 +0.058 A ATOM 16 C LIG 1 2.014 0.229 1.998 0.00 0.00 +0.042 A ATOM 17 C LIG 1 3.142 -0.341 1.408 0.00 0.00 +0.147 A ATOM 18 C LIG 1 3.070 -1.622 0.861 0.00 0.00 +0.037 A ATOM 19 C LIG 1 1.871 -2.333 0.904 0.00 0.00 +0.003 A ATOM 20 C LIG 1 0.743 -1.763 1.494 0.00 0.00 +0.005 A BRANCH 17 21 ATOM 21 O LIG 1 4.312 0.353 1.366 0.00 0.00 -0.405 OA BRANCH 21 22 ATOM 22 C LIG 1 4.331 1.602 0.683 0.00 0.00 +0.575 C ATOM 23 F LIG 1 4.083 2.623 1.530 0.00 0.00 -0.133 F ATOM 24 F LIG 1 5.561 1.790 0.153 0.00 0.00 -0.133 F ATOM 25 F LIG 1 3.436 1.616 -0.328 0.00 0.00 -0.133 F ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 3 15 TORSDOF 6 ENDMDL MODEL 5215 REMARK Name = DCSD005782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.850 -0.278 3.629 0.00 0.00 +0.167 A ATOM 2 N LIG 1 2.714 -0.095 4.957 0.00 0.00 -0.189 NA ATOM 3 C LIG 1 3.852 0.225 5.606 0.00 0.00 +0.282 A ATOM 4 C LIG 1 5.077 0.362 4.986 0.00 0.00 +0.077 A ATOM 5 C LIG 1 5.082 0.149 3.623 0.00 0.00 +0.066 A ATOM 6 C LIG 1 6.360 0.276 2.864 0.00 0.00 +0.052 C ATOM 7 N LIG 1 3.983 -0.174 2.910 0.00 0.00 -0.231 NA ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 0.326 -0.596 0.894 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -0.638 -1.310 1.586 0.00 0.00 +0.099 A ATOM 10 N LIG 1 -0.517 -1.691 2.877 0.00 0.00 -0.242 NA ATOM 11 C LIG 1 0.628 -1.336 3.502 0.00 0.00 +0.102 A ATOM 12 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.055 A ATOM 13 C LIG 1 1.490 -0.249 1.570 0.00 0.00 +0.006 A ENDBRANCH 1 12 BRANCH 3 14 ATOM 14 O LIG 1 3.762 0.421 6.959 0.00 0.00 -0.265 OA ATOM 15 H LIG 1 4.633 0.644 7.316 0.00 0.00 +0.000 HD ENDBRANCH 3 14 TORSDOF 2 ENDMDL MODEL 5216 REMARK Name = DCSD005783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.038 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.142 A ATOM 3 F LIG 1 3.957 -2.183 -0.038 0.00 0.00 -0.204 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.049 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.108 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.112 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.100 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 1.778 -1.113 4.088 0.00 0.00 -0.127 N ATOM 9 H LIG 1 0.984 -0.745 4.570 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 2.510 -1.588 4.573 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 6 11 ATOM 11 N LIG 1 -0.332 0.096 2.637 0.00 0.00 -0.126 N ATOM 12 H LIG 1 -0.325 0.114 3.635 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -1.042 0.556 2.108 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 7 14 ATOM 14 C LIG 1 -0.275 0.157 -0.228 0.00 0.00 +0.389 C ATOM 15 O LIG 1 -0.184 1.405 -0.525 0.00 0.00 -0.240 OA ATOM 16 O LIG 1 -1.271 -0.573 -0.589 0.00 0.00 -0.240 OA ENDBRANCH 7 14 TORSDOF 3 ENDMDL MODEL 5217 REMARK Name = DCSD005784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.406 -2.054 1.590 0.00 0.00 +0.004 A ATOM 2 C LIG 1 3.311 -2.014 2.981 0.00 0.00 +0.046 A ATOM 3 C LIG 1 2.058 -1.983 3.593 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.901 -1.994 2.815 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.996 -2.034 1.424 0.00 0.00 +0.048 A ATOM 6 C LIG 1 2.249 -2.065 0.811 0.00 0.00 +0.015 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.164 -2.047 0.643 0.00 0.00 -0.303 N ATOM 8 C LIG 1 -0.150 -1.453 -0.699 0.00 0.00 +0.123 C ATOM 9 C LIG 1 -1.575 -1.137 -1.138 0.00 0.00 +0.164 C ATOM 10 O LIG 1 -2.396 -2.302 -1.047 0.00 0.00 -0.350 OA ATOM 11 C LIG 1 -2.486 -2.748 0.306 0.00 0.00 +0.164 C ATOM 12 C LIG 1 -1.112 -3.154 0.826 0.00 0.00 +0.123 C ENDBRANCH 5 7 BRANCH 3 13 ATOM 13 C LIG 1 1.928 -1.939 5.081 0.00 0.00 +0.419 C ATOM 14 F LIG 1 2.521 -0.837 5.624 0.00 0.00 -0.166 F ATOM 15 F LIG 1 2.494 -3.010 5.709 0.00 0.00 -0.166 F ATOM 16 F LIG 1 0.634 -1.912 5.514 0.00 0.00 -0.166 F ENDBRANCH 3 13 BRANCH 2 17 ATOM 17 C LIG 1 4.536 -2.003 3.769 0.00 0.00 +0.234 C ATOM 18 O LIG 1 5.660 -2.029 3.264 0.00 0.00 -0.283 OA ENDBRANCH 2 17 TORSDOF 3 ENDMDL MODEL 5218 REMARK Name = DCSD005785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.128 0.828 -0.880 0.00 0.00 +0.356 C ATOM 2 N LIG 1 -0.020 0.915 0.446 0.00 0.00 +0.030 N ATOM 3 H LIG 1 -0.018 1.844 0.858 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.212 -0.236 1.284 0.00 0.00 +0.357 C ATOM 5 O LIG 1 -0.272 -0.102 2.497 0.00 0.00 -0.243 OA ATOM 6 C LIG 1 -0.454 -1.523 0.544 0.00 0.00 +0.172 C ATOM 7 C LIG 1 0.385 -1.594 -0.718 0.00 0.00 +0.263 C ATOM 8 N LIG 1 0.247 -0.353 -1.494 0.00 0.00 -0.032 N ATOM 9 H LIG 1 0.339 -0.359 -2.506 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 -0.404 4.361 -2.064 0.00 0.00 +0.021 A ATOM 11 C LIG 1 0.378 4.318 -3.207 0.00 0.00 +0.099 A ATOM 12 N LIG 1 1.062 3.225 -3.616 0.00 0.00 -0.242 NA ATOM 13 C LIG 1 0.953 2.124 -2.839 0.00 0.00 +0.106 A ATOM 14 C LIG 1 0.198 2.065 -1.678 0.00 0.00 +0.103 A ATOM 15 C LIG 1 -0.490 3.209 -1.291 0.00 0.00 +0.011 A ENDBRANCH 1 14 TORSDOF 1 ENDMDL MODEL 5219 REMARK Name = DCSD005786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.005 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.038 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.170 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.221 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.158 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.026 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.013 -2.072 4.693 0.00 0.00 -0.107 N ATOM 8 H LIG 1 0.390 -2.753 5.069 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.874 -1.841 5.138 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 10 ATOM 10 C LIG 1 -1.858 -1.727 0.915 0.00 0.00 +0.359 C ATOM 11 O LIG 1 -2.221 -1.318 -0.197 0.00 0.00 -0.243 OA BRANCH 10 12 ATOM 12 O LIG 1 -2.570 -2.621 1.668 0.00 0.00 -0.444 OA BRANCH 12 13 ATOM 13 C LIG 1 -3.802 -3.098 1.117 0.00 0.00 +0.209 C ATOM 14 C LIG 1 -4.435 -4.069 2.091 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 5 10 TORSDOF 4 ENDMDL MODEL 5220 REMARK Name = DCSD005787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.261 1.651 -1.548 0.00 0.00 +0.117 C ATOM 2 C LIG 1 -1.580 0.958 -1.968 0.00 0.00 +0.047 C ATOM 3 C LIG 1 -1.352 -0.227 -2.904 0.00 0.00 +0.143 C ATOM 4 O LIG 1 -0.591 0.157 -4.044 0.00 0.00 -0.354 OA ATOM 5 C LIG 1 0.705 0.626 -3.680 0.00 0.00 +0.143 C ATOM 6 C LIG 1 0.597 1.878 -2.814 0.00 0.00 +0.047 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -1.970 4.198 0.749 0.00 0.00 -0.001 A ATOM 8 C LIG 1 -1.067 5.260 0.712 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.096 5.161 -0.052 0.00 0.00 -0.022 A ATOM 10 C LIG 1 1.062 6.296 -0.091 0.00 0.00 +0.031 C ATOM 11 C LIG 1 0.356 3.999 -0.779 0.00 0.00 -0.008 A ATOM 12 C LIG 1 -0.547 2.937 -0.742 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -1.710 3.036 0.021 0.00 0.00 -0.004 A ENDBRANCH 1 12 BRANCH 1 14 ATOM 14 C LIG 1 0.519 0.752 -0.612 0.00 0.00 +0.368 C ATOM 15 O LIG 1 -0.189 -0.018 0.096 0.00 0.00 -0.245 OA ATOM 16 O LIG 1 1.773 0.887 -0.656 0.00 0.00 -0.245 OA ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 5221 REMARK Name = DCSD005788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.464 -1.168 -0.980 0.00 0.00 +0.123 C ATOM 2 N LIG 1 1.426 -0.334 -0.772 0.00 0.00 -0.228 NA ATOM 3 C LIG 1 1.151 0.781 -0.022 0.00 0.00 +0.143 C ATOM 4 N LIG 1 0.006 1.116 0.481 0.00 0.00 -0.192 NA ATOM 5 C LIG 1 -1.103 0.325 0.297 0.00 0.00 +0.299 C ATOM 6 O LIG 1 -2.213 0.636 0.726 0.00 0.00 -0.264 OA ATOM 7 C LIG 1 2.338 1.677 0.206 0.00 0.00 +0.074 C ATOM 8 C LIG 1 -0.912 -0.974 -0.441 0.00 0.00 +0.166 C ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 -1.821 -0.973 -1.580 0.00 0.00 -0.121 NA ATOM 10 H LIG 1 -1.607 -1.565 -2.355 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -2.717 -0.547 -1.468 0.00 0.00 +0.000 HD ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 5222 REMARK Name = DCSD005789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.113 0.614 0.887 0.00 0.00 +0.124 C ATOM 2 N LIG 1 0.288 0.310 1.831 0.00 0.00 -0.221 NA ATOM 3 C LIG 1 -0.932 -0.193 1.466 0.00 0.00 +0.202 C ATOM 4 N LIG 1 -1.379 -0.374 0.264 0.00 0.00 -0.184 NA ATOM 5 C LIG 1 -0.603 -0.056 -0.825 0.00 0.00 +0.299 C ATOM 6 O LIG 1 -1.006 -0.180 -1.982 0.00 0.00 -0.264 OA ATOM 7 C LIG 1 0.796 0.438 -0.559 0.00 0.00 +0.166 C ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 0.929 1.746 -1.189 0.00 0.00 -0.121 NA ATOM 9 H LIG 1 1.634 2.364 -0.846 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 0.462 1.902 -2.057 0.00 0.00 +0.000 HD ENDBRANCH 7 8 TORSDOF 1 ENDMDL MODEL 5223 REMARK Name = DCSD005790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.078 -1.596 -1.479 0.00 0.00 +0.269 C ATOM 2 O LIG 1 -3.525 -2.164 -0.486 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -1.822 -1.001 -1.550 0.00 0.00 -0.169 N ATOM 4 H LIG 1 -1.502 -0.606 -2.433 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.904 -0.992 -0.447 0.00 0.00 +0.150 C ATOM 6 C LIG 1 -0.080 0.267 -0.527 0.00 0.00 +0.297 C ATOM 7 O LIG 1 -0.631 1.367 -0.516 0.00 0.00 -0.264 OA ATOM 8 N LIG 1 1.287 0.128 -0.544 0.00 0.00 -0.192 NA ATOM 9 C LIG 1 1.834 -1.046 -0.559 0.00 0.00 +0.143 C ATOM 10 N LIG 1 1.188 -2.255 -0.566 0.00 0.00 -0.228 NA ATOM 11 C LIG 1 3.334 -1.151 -0.577 0.00 0.00 +0.074 C ATOM 12 C LIG 1 -0.101 -2.246 -0.515 0.00 0.00 +0.122 C ENDBRANCH 3 5 BRANCH 1 14 ATOM 13 C LIG 1 -4.859 -2.527 -2.958 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -3.900 -1.543 -2.716 0.00 0.00 +0.056 A ATOM 15 C LIG 1 -3.711 -0.511 -3.634 0.00 0.00 +0.008 A ATOM 16 C LIG 1 -4.482 -0.461 -4.796 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -5.441 -1.444 -5.038 0.00 0.00 +0.139 A ATOM 18 C LIG 1 -5.630 -2.477 -4.120 0.00 0.00 +0.037 A BRANCH 17 19 ATOM 19 O LIG 1 -6.194 -1.396 -6.172 0.00 0.00 -0.471 OA ATOM 20 C LIG 1 -7.156 -2.433 -6.357 0.00 0.00 +0.253 C ENDBRANCH 17 19 ENDBRANCH 1 14 TORSDOF 3 ENDMDL MODEL 5224 REMARK Name = DCSD005791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.397 1.866 -2.497 0.00 0.00 +0.269 C ATOM 2 O LIG 1 0.620 1.090 -3.046 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 2.223 1.531 -1.428 0.00 0.00 -0.169 N ATOM 4 H LIG 1 2.885 2.219 -1.071 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.249 0.220 -0.848 0.00 0.00 +0.150 C ATOM 6 C LIG 1 2.577 0.354 0.617 0.00 0.00 +0.298 C ATOM 7 O LIG 1 1.848 1.016 1.355 0.00 0.00 -0.264 OA ATOM 8 N LIG 1 3.667 -0.339 1.087 0.00 0.00 -0.184 NA ATOM 9 C LIG 1 4.408 -1.027 0.278 0.00 0.00 +0.202 C ATOM 10 N LIG 1 4.252 -1.169 -1.075 0.00 0.00 -0.221 NA ATOM 11 C LIG 1 3.239 -0.585 -1.621 0.00 0.00 +0.122 C ENDBRANCH 3 5 BRANCH 1 13 ATOM 12 C LIG 1 1.199 3.549 -4.329 0.00 0.00 +0.008 A ATOM 13 C LIG 1 1.507 3.260 -3.000 0.00 0.00 +0.056 A ATOM 14 C LIG 1 1.918 4.280 -2.142 0.00 0.00 +0.008 A ATOM 15 C LIG 1 2.022 5.589 -2.614 0.00 0.00 +0.037 A ATOM 16 C LIG 1 1.713 5.877 -3.943 0.00 0.00 +0.139 A ATOM 17 C LIG 1 1.302 4.857 -4.801 0.00 0.00 +0.037 A BRANCH 16 18 ATOM 18 O LIG 1 1.814 7.154 -4.403 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 1.484 7.379 -5.773 0.00 0.00 +0.253 C ENDBRANCH 16 18 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 5225 REMARK Name = DCSD005792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.078 -1.596 -1.479 0.00 0.00 +0.269 C ATOM 2 O LIG 1 -3.531 -2.149 -0.480 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -1.822 -1.001 -1.550 0.00 0.00 -0.169 N ATOM 4 H LIG 1 -1.496 -0.619 -2.437 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.912 -0.974 -0.441 0.00 0.00 +0.150 C ATOM 6 C LIG 1 -0.089 0.284 -0.534 0.00 0.00 +0.297 C ATOM 7 O LIG 1 -0.641 1.384 -0.543 0.00 0.00 -0.264 OA ATOM 8 N LIG 1 1.279 0.145 -0.539 0.00 0.00 -0.192 NA ATOM 9 C LIG 1 1.827 -1.027 -0.532 0.00 0.00 +0.143 C ATOM 10 N LIG 1 1.182 -2.237 -0.525 0.00 0.00 -0.228 NA ATOM 11 C LIG 1 3.327 -1.132 -0.538 0.00 0.00 +0.074 C ATOM 12 C LIG 1 -0.107 -2.228 -0.485 0.00 0.00 +0.122 C ENDBRANCH 3 5 BRANCH 1 14 ATOM 13 C LIG 1 -4.847 -2.550 -2.957 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -3.891 -1.563 -2.722 0.00 0.00 +0.056 A ATOM 15 C LIG 1 -3.697 -0.544 -3.655 0.00 0.00 +0.008 A ATOM 16 C LIG 1 -4.459 -0.513 -4.822 0.00 0.00 +0.042 A ATOM 17 C LIG 1 -5.416 -1.500 -5.057 0.00 0.00 +0.196 A ATOM 18 C LIG 1 -5.610 -2.519 -4.124 0.00 0.00 +0.042 A BRANCH 17 19 ATOM 19 O LIG 1 -6.160 -1.470 -6.196 0.00 0.00 -0.287 OA ATOM 20 H LIG 1 -6.778 -2.218 -6.215 0.00 0.00 +0.000 HD ENDBRANCH 17 19 ENDBRANCH 1 14 TORSDOF 3 ENDMDL MODEL 5226 REMARK Name = DCSD005793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.397 1.866 -2.497 0.00 0.00 +0.269 C ATOM 2 O LIG 1 1.716 0.936 -3.233 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 0.950 1.718 -1.187 0.00 0.00 -0.169 N ATOM 4 H LIG 1 0.766 2.547 -0.623 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.815 0.439 -0.553 0.00 0.00 +0.150 C ATOM 6 C LIG 1 -0.318 0.517 0.438 0.00 0.00 +0.298 C ATOM 7 O LIG 1 -1.452 0.808 0.057 0.00 0.00 -0.264 OA ATOM 8 N LIG 1 -0.040 0.190 1.744 0.00 0.00 -0.184 NA ATOM 9 C LIG 1 1.166 -0.114 2.103 0.00 0.00 +0.202 C ATOM 10 N LIG 1 2.283 -0.153 1.314 0.00 0.00 -0.221 NA ATOM 11 C LIG 1 2.134 0.107 0.059 0.00 0.00 +0.122 C ENDBRANCH 3 5 BRANCH 1 13 ATOM 12 C LIG 1 2.422 3.569 -4.006 0.00 0.00 +0.008 A ATOM 13 C LIG 1 1.507 3.260 -3.000 0.00 0.00 +0.056 A ATOM 14 C LIG 1 0.694 4.260 -2.465 0.00 0.00 +0.008 A ATOM 15 C LIG 1 0.797 5.569 -2.937 0.00 0.00 +0.042 A ATOM 16 C LIG 1 1.713 5.877 -3.943 0.00 0.00 +0.196 A ATOM 17 C LIG 1 2.525 4.877 -4.477 0.00 0.00 +0.042 A BRANCH 16 18 ATOM 18 O LIG 1 1.813 7.154 -4.403 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 2.489 7.210 -5.097 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 5227 REMARK Name = DCSD005794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.199 3.549 -4.329 0.00 0.00 +0.008 A ATOM 2 C LIG 1 1.507 3.260 -3.000 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.918 4.280 -2.142 0.00 0.00 +0.008 A ATOM 4 C LIG 1 2.022 5.589 -2.614 0.00 0.00 +0.038 A ATOM 5 C LIG 1 1.713 5.877 -3.943 0.00 0.00 +0.145 A ATOM 6 C LIG 1 1.302 4.857 -4.801 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.397 1.866 -2.497 0.00 0.00 +0.269 C ATOM 8 O LIG 1 0.620 1.090 -3.046 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 2.223 1.531 -1.428 0.00 0.00 -0.169 N ATOM 10 H LIG 1 2.885 2.219 -1.071 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 2.249 0.220 -0.848 0.00 0.00 +0.150 C ATOM 12 C LIG 1 2.577 0.354 0.617 0.00 0.00 +0.298 C ATOM 13 O LIG 1 1.848 1.016 1.355 0.00 0.00 -0.264 OA ATOM 14 N LIG 1 3.667 -0.339 1.087 0.00 0.00 -0.184 NA ATOM 15 C LIG 1 4.408 -1.027 0.278 0.00 0.00 +0.202 C ATOM 16 N LIG 1 4.252 -1.169 -1.075 0.00 0.00 -0.221 NA ATOM 17 C LIG 1 3.239 -0.585 -1.621 0.00 0.00 +0.122 C ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 18 ATOM 18 O LIG 1 1.814 7.154 -4.403 0.00 0.00 -0.453 OA BRANCH 18 19 ATOM 19 C LIG 1 2.428 7.351 -5.628 0.00 0.00 +0.148 A ATOM 20 C LIG 1 3.617 6.693 -5.927 0.00 0.00 +0.061 A ATOM 21 C LIG 1 4.192 6.924 -7.166 0.00 0.00 +0.139 A ATOM 22 N LIG 1 3.669 7.748 -8.102 0.00 0.00 -0.239 NA ATOM 23 C LIG 1 2.513 8.369 -7.776 0.00 0.00 +0.102 A ATOM 24 C LIG 1 1.859 8.206 -6.565 0.00 0.00 +0.058 A BRANCH 21 25 ATOM 25 C LIG 1 5.434 6.264 -7.532 0.00 0.00 +0.283 C ATOM 26 O LIG 1 5.984 5.471 -6.746 0.00 0.00 -0.267 OA ATOM 27 N LIG 1 5.955 6.546 -8.801 0.00 0.00 -0.199 N ATOM 28 H LIG 1 5.434 7.151 -9.427 0.00 0.00 +0.000 HD ATOM 29 C LIG 1 7.167 5.952 -9.318 0.00 0.00 +0.139 C ENDBRANCH 21 25 ENDBRANCH 18 19 ENDBRANCH 5 18 TORSDOF 5 ENDMDL MODEL 5228 REMARK Name = DCSD005795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.089 -0.330 -3.376 0.00 0.00 +0.008 A ATOM 2 C LIG 1 -3.900 -1.543 -2.716 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -4.482 -2.708 -3.216 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -5.253 -2.659 -4.377 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -5.442 -1.445 -5.038 0.00 0.00 +0.145 A ATOM 6 C LIG 1 -4.860 -0.280 -4.537 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -3.078 -1.596 -1.479 0.00 0.00 +0.269 C ATOM 8 O LIG 1 -2.207 -0.749 -1.301 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 -3.383 -2.615 -0.582 0.00 0.00 -0.169 N ATOM 10 H LIG 1 -4.164 -3.240 -0.778 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -2.695 -2.782 0.666 0.00 0.00 +0.150 C ATOM 12 C LIG 1 -2.669 -4.251 1.000 0.00 0.00 +0.297 C ATOM 13 O LIG 1 -2.153 -5.052 0.222 0.00 0.00 -0.264 OA ATOM 14 N LIG 1 -3.178 -4.631 2.219 0.00 0.00 -0.192 NA ATOM 15 C LIG 1 -3.718 -3.763 3.013 0.00 0.00 +0.143 C ATOM 16 N LIG 1 -3.866 -2.419 2.784 0.00 0.00 -0.228 NA ATOM 17 C LIG 1 -4.262 -4.223 4.337 0.00 0.00 +0.074 C ATOM 18 C LIG 1 -3.392 -1.943 1.683 0.00 0.00 +0.122 C ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 19 ATOM 19 O LIG 1 -6.195 -1.397 -6.171 0.00 0.00 -0.453 OA BRANCH 19 20 ATOM 20 C LIG 1 -7.118 -0.372 -6.288 0.00 0.00 +0.148 A ATOM 21 C LIG 1 -7.940 -0.047 -5.214 0.00 0.00 +0.061 A ATOM 22 C LIG 1 -8.848 0.986 -5.382 0.00 0.00 +0.139 A ATOM 23 N LIG 1 -8.983 1.697 -6.524 0.00 0.00 -0.239 NA ATOM 24 C LIG 1 -8.168 1.352 -7.545 0.00 0.00 +0.102 A ATOM 25 C LIG 1 -7.228 0.336 -7.479 0.00 0.00 +0.058 A BRANCH 22 26 ATOM 26 C LIG 1 -9.732 1.369 -4.294 0.00 0.00 +0.283 C ATOM 27 O LIG 1 -9.671 0.788 -3.195 0.00 0.00 -0.267 OA ATOM 28 N LIG 1 -10.622 2.422 -4.537 0.00 0.00 -0.199 N ATOM 29 H LIG 1 -10.588 2.903 -5.430 0.00 0.00 +0.000 HD ATOM 30 C LIG 1 -11.546 2.932 -3.550 0.00 0.00 +0.139 C ENDBRANCH 22 26 ENDBRANCH 19 20 ENDBRANCH 5 19 TORSDOF 5 ENDMDL MODEL 5229 REMARK Name = DCSD005796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.100 A ATOM 2 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.322 A ATOM 3 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.005 S ATOM 4 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.126 A ATOM 5 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.092 A ENDROOT BRANCH 5 6 ATOM 6 N LIG 1 0.583 1.907 -2.008 0.00 0.00 -0.178 N ATOM 7 H LIG 1 0.655 2.482 -2.863 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 1.369 2.365 -0.931 0.00 0.00 +0.246 C ATOM 9 O LIG 1 1.460 1.861 0.184 0.00 0.00 -0.273 OA ATOM 10 C LIG 1 2.147 3.609 -1.281 0.00 0.00 +0.097 C ENDBRANCH 5 6 BRANCH 2 11 ATOM 11 N LIG 1 -1.811 -2.152 -0.502 0.00 0.00 +0.088 N ATOM 12 O LIG 1 -2.629 -2.987 -0.981 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 -1.405 -2.260 0.690 0.00 0.00 -0.576 OA ENDBRANCH 2 11 BRANCH 4 14 ATOM 14 C LIG 1 -1.042 1.087 -4.453 0.00 0.00 +0.349 C ATOM 15 O LIG 1 -1.734 0.696 -5.422 0.00 0.00 -0.244 OA BRANCH 14 16 ATOM 16 O LIG 1 -0.247 2.209 -4.528 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 -0.227 2.933 -5.763 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 4 14 TORSDOF 4 ENDMDL MODEL 5230 REMARK Name = DCSD005798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.017 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.073 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.017 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.757 -1.100 4.070 0.00 0.00 -0.178 N ATOM 8 H LIG 1 0.948 -0.668 4.514 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 2.715 -1.655 4.910 0.00 0.00 +0.262 C ATOM 10 O LIG 1 3.750 -2.238 4.596 0.00 0.00 -0.272 OA BRANCH 9 11 ATOM 11 C LIG 1 2.344 -1.498 6.366 0.00 0.00 +0.181 C ATOM 12 CL LIG 1 2.219 -3.118 7.071 0.00 0.00 -0.103 Cl ENDBRANCH 9 11 ENDBRANCH 4 7 TORSDOF 2 ENDMDL MODEL 5231 REMARK Name = DCSD005799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.531 -5.620 -3.403 0.00 0.00 +0.097 A ATOM 2 C LIG 1 1.480 -4.840 -3.862 0.00 0.00 +0.151 A ATOM 3 F LIG 1 0.988 -5.003 -5.098 0.00 0.00 -0.203 F ATOM 4 C LIG 1 0.928 -3.870 -3.027 0.00 0.00 +0.051 A ATOM 5 C LIG 1 1.410 -3.666 -1.736 0.00 0.00 +0.103 A ATOM 6 N LIG 1 0.861 -2.724 -0.949 0.00 0.00 -0.227 NA ATOM 7 C LIG 1 1.365 -2.569 0.288 0.00 0.00 +0.161 A ATOM 8 C LIG 1 2.403 -3.340 0.741 0.00 0.00 +0.170 A ATOM 9 CL LIG 1 3.098 -3.196 2.303 0.00 0.00 -0.058 Cl ATOM 10 N LIG 1 2.966 -4.287 -0.030 0.00 0.00 -0.230 NA ATOM 11 C LIG 1 2.476 -4.457 -1.271 0.00 0.00 +0.101 A ATOM 12 C LIG 1 3.021 -5.424 -2.113 0.00 0.00 +0.033 A ENDROOT BRANCH 7 13 ATOM 13 N LIG 1 0.806 -1.592 1.119 0.00 0.00 -0.288 N ATOM 14 C LIG 1 0.826 -0.184 0.699 0.00 0.00 +0.114 C ATOM 15 C LIG 1 0.694 0.736 1.912 0.00 0.00 +0.118 C ATOM 16 N LIG 1 -0.447 0.344 2.739 0.00 0.00 -0.242 N ATOM 17 C LIG 1 -0.428 -1.048 3.178 0.00 0.00 +0.118 C ATOM 18 C LIG 1 -1.472 1.206 3.132 0.00 0.00 +0.405 C ATOM 19 O LIG 1 -2.412 0.880 3.855 0.00 0.00 -0.226 OA ATOM 20 C LIG 1 -0.317 -1.991 1.983 0.00 0.00 +0.114 C BRANCH 18 21 ATOM 21 O LIG 1 -1.323 2.469 2.623 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.337 3.416 2.979 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -3.682 2.907 2.463 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -1.977 4.745 2.318 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -2.356 3.559 4.500 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 7 13 BRANCH 1 26 ATOM 26 C LIG 1 3.113 -6.618 -4.243 0.00 0.00 +0.103 C ATOM 27 N LIG 1 3.586 -7.429 -4.926 0.00 0.00 -0.191 NA ENDBRANCH 1 26 TORSDOF 4 ENDMDL MODEL 5232 REMARK Name = DCSD005800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.072 -1.222 0.751 0.00 0.00 +0.033 A ATOM 2 C LIG 1 1.934 -0.939 -0.002 0.00 0.00 +0.065 A ATOM 3 CL LIG 1 1.886 -1.507 -1.633 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 0.892 -0.227 0.575 0.00 0.00 +0.047 A ATOM 5 BR LIG 1 -0.700 0.208 -0.364 0.00 0.00 -0.048 Br ATOM 6 C LIG 1 0.999 0.196 1.899 0.00 0.00 +0.028 A ATOM 7 C LIG 1 2.132 -0.082 2.659 0.00 0.00 +0.101 A ATOM 8 N LIG 1 2.211 0.337 3.935 0.00 0.00 -0.230 NA ATOM 9 C LIG 1 3.329 0.041 4.623 0.00 0.00 +0.167 A ATOM 10 CL LIG 1 3.336 0.623 6.236 0.00 0.00 -0.059 Cl ATOM 11 C LIG 1 4.357 -0.662 4.054 0.00 0.00 +0.167 A ATOM 12 CL LIG 1 5.809 -1.073 4.867 0.00 0.00 -0.059 Cl ATOM 13 N LIG 1 4.297 -1.090 2.780 0.00 0.00 -0.230 NA ATOM 14 C LIG 1 3.189 -0.804 2.075 0.00 0.00 +0.101 A ENDROOT TORSDOF 0 ENDMDL MODEL 5233 REMARK Name = DCSD005801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.071 A ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.041 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.158 A ATOM 4 F LIG 1 1.747 -1.093 4.015 0.00 0.00 -0.203 F ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.126 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.088 A ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.022 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 3.915 -2.248 2.756 0.00 0.00 -0.125 N ATOM 9 H LIG 1 3.830 -2.288 3.750 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 4.665 -2.701 2.276 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 1 11 ATOM 11 C LIG 1 -0.255 0.146 -0.176 0.00 0.00 +0.101 C ATOM 12 N LIG 1 -1.117 0.641 -0.775 0.00 0.00 -0.191 NA ENDBRANCH 1 11 BRANCH 6 13 ATOM 13 C LIG 1 4.015 -2.212 -0.111 0.00 0.00 +0.102 C ATOM 14 N LIG 1 4.902 -2.682 -0.693 0.00 0.00 -0.191 NA ENDBRANCH 6 13 TORSDOF 3 ENDMDL MODEL 5234 REMARK Name = DCSD005802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.102 A ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.152 A ATOM 3 F LIG 1 -0.267 0.063 2.617 0.00 0.00 -0.203 F ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.066 A ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.211 A ATOM 6 F LIG 1 3.867 -2.220 2.707 0.00 0.00 -0.198 F ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.318 A ATOM 8 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.090 A ENDROOT BRANCH 7 9 ATOM 9 N LIG 1 4.018 -2.213 -0.080 0.00 0.00 +0.083 N ATOM 10 O LIG 1 4.941 -2.744 0.584 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 4.034 -2.182 -1.335 0.00 0.00 -0.576 OA ENDBRANCH 7 9 BRANCH 1 12 ATOM 12 C LIG 1 -0.253 0.145 -0.181 0.00 0.00 +0.103 C ATOM 13 N LIG 1 -1.113 0.638 -0.783 0.00 0.00 -0.191 NA ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 5235 REMARK Name = DCSD005803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.108 1.068 0.142 0.00 0.00 +0.157 A ATOM 2 N LIG 1 -0.828 1.801 -0.730 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 -0.877 3.130 -0.522 0.00 0.00 +0.200 A ATOM 4 N LIG 1 -0.294 3.842 0.456 0.00 0.00 -0.223 NA ATOM 5 C LIG 1 0.429 3.087 1.326 0.00 0.00 +0.092 A ATOM 6 C LIG 1 1.151 3.575 2.456 0.00 0.00 +0.025 A ATOM 7 C LIG 1 1.784 2.566 3.146 0.00 0.00 +0.042 A ATOM 8 S LIG 1 1.512 1.034 2.440 0.00 0.00 -0.084 S ATOM 9 C LIG 1 0.539 1.704 1.195 0.00 0.00 +0.080 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -0.023 -0.327 -0.030 0.00 0.00 -0.220 N ATOM 11 H LIG 1 0.522 -0.838 0.640 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 -0.674 -1.021 -1.100 0.00 0.00 +0.118 C BRANCH 12 13 ATOM 13 C LIG 1 -0.437 -2.529 -1.050 0.00 0.00 +0.050 C BRANCH 13 15 ATOM 14 C LIG 1 -2.399 -3.744 -2.050 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -1.096 -3.266 -2.189 0.00 0.00 -0.020 A ATOM 16 C LIG 1 -0.401 -3.472 -3.381 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -1.010 -4.156 -4.434 0.00 0.00 +0.011 A ATOM 18 C LIG 1 -2.313 -4.633 -4.295 0.00 0.00 +0.058 A ATOM 19 CL LIG 1 -3.063 -5.476 -5.593 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -3.008 -4.427 -3.103 0.00 0.00 +0.011 A ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 7 21 ATOM 21 C LIG 1 2.624 2.669 4.359 0.00 0.00 +0.215 C BRANCH 21 22 ATOM 22 O LIG 1 1.894 2.208 5.494 0.00 0.00 -0.215 OA ATOM 23 H LIG 1 2.487 2.297 6.256 0.00 0.00 +0.000 HD ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 6 ENDMDL MODEL 5236 REMARK Name = DCSD005804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.155 A ATOM 5 CL LIG 1 0.939 -2.271 4.954 0.00 0.00 -0.060 Cl ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.115 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.022 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 2.827 -0.269 3.588 0.00 0.00 -0.127 N ATOM 9 H LIG 1 2.995 -0.686 4.494 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 N LIG 1 3.593 0.812 3.211 0.00 0.00 +0.004 NA ATOM 11 H LIG 1 3.485 1.545 3.911 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 4.574 0.537 3.241 0.00 0.00 +0.000 HD ENDBRANCH 8 10 ENDBRANCH 6 8 TORSDOF 2 ENDMDL MODEL 5237 REMARK Name = DCSD005805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 3 BR LIG 1 4.383 -2.405 -0.305 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.013 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.031 A ATOM 6 I LIG 1 1.736 -1.111 4.752 0.00 0.00 -0.043 I ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.012 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.077 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 -0.273 0.157 -0.191 0.00 0.00 +0.341 C ATOM 10 O LIG 1 -1.450 0.210 0.190 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 0.172 0.677 -1.375 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 -0.801 1.317 -2.207 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 8 9 TORSDOF 2 ENDMDL MODEL 5238 REMARK Name = DCSD005806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.588 0.808 1.213 0.00 0.00 +0.020 A ATOM 2 C LIG 1 2.900 0.685 1.665 0.00 0.00 +0.086 A ATOM 3 N LIG 1 3.423 1.591 2.510 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 4.700 1.393 2.895 0.00 0.00 +0.225 A ATOM 5 CL LIG 1 5.357 2.549 3.969 0.00 0.00 -0.041 Cl ATOM 6 N LIG 1 5.511 0.387 2.528 0.00 0.00 -0.205 NA ATOM 7 C LIG 1 4.955 -0.501 1.683 0.00 0.00 +0.142 A ATOM 8 CL LIG 1 6.054 -1.762 1.256 0.00 0.00 -0.061 Cl ATOM 9 C LIG 1 3.649 -0.412 1.209 0.00 0.00 +0.047 A ATOM 10 C LIG 1 3.091 -1.352 0.326 0.00 0.00 +0.015 A ATOM 11 C LIG 1 1.778 -1.205 -0.109 0.00 0.00 +0.058 A ATOM 12 CL LIG 1 1.088 -2.352 -1.189 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 1.026 -0.123 0.335 0.00 0.00 +0.013 A ENDROOT TORSDOF 0 ENDMDL MODEL 5239 REMARK Name = DCSD005807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.514 -0.943 0.146 0.00 0.00 +0.151 A ATOM 2 N LIG 1 1.508 -0.951 1.059 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 2.157 -2.116 1.252 0.00 0.00 +0.201 A ATOM 4 N LIG 1 1.948 -3.300 0.648 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 0.946 -3.235 -0.252 0.00 0.00 +0.115 A ATOM 6 S LIG 1 0.482 -4.603 -1.155 0.00 0.00 -0.061 S ATOM 7 C LIG 1 -0.737 -3.720 -1.969 0.00 0.00 +0.107 A ATOM 8 C LIG 1 -0.785 -2.405 -1.557 0.00 0.00 +0.018 A ATOM 9 C LIG 1 0.192 -2.109 -0.555 0.00 0.00 +0.058 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -0.194 0.252 -0.089 0.00 0.00 -0.220 N ATOM 11 H LIG 1 -0.928 0.221 -0.772 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 0.092 1.475 0.599 0.00 0.00 +0.118 C BRANCH 12 13 ATOM 13 C LIG 1 -0.829 2.615 0.173 0.00 0.00 +0.050 C BRANCH 13 15 ATOM 14 C LIG 1 -1.145 4.226 2.079 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -0.518 3.916 0.872 0.00 0.00 -0.020 A ATOM 16 C LIG 1 0.395 4.808 0.311 0.00 0.00 -0.003 A ATOM 17 C LIG 1 0.682 6.011 0.957 0.00 0.00 +0.011 A ATOM 18 C LIG 1 0.055 6.321 2.163 0.00 0.00 +0.058 A ATOM 19 CL LIG 1 0.408 7.805 2.960 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -0.859 5.429 2.725 0.00 0.00 +0.011 A ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 7 21 ATOM 21 C LIG 1 -1.544 -4.382 -2.941 0.00 0.00 +0.347 C ATOM 22 O LIG 1 -1.445 -5.588 -3.269 0.00 0.00 -0.244 OA BRANCH 21 23 ATOM 23 O LIG 1 -2.481 -3.547 -3.511 0.00 0.00 -0.445 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.354 -4.097 -4.503 0.00 0.00 +0.209 C ATOM 25 C LIG 1 -4.293 -3.013 -4.989 0.00 0.00 +0.051 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 7 21 TORSDOF 7 ENDMDL MODEL 5240 REMARK Name = DCSD005808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.074 A ATOM 3 CL LIG 1 4.237 -2.329 -0.266 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.100 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.032 A ATOM 7 I LIG 1 -0.843 0.370 2.957 0.00 0.00 -0.043 I ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 4 9 ATOM 9 N LIG 1 3.912 -2.248 2.760 0.00 0.00 -0.127 N ATOM 10 H LIG 1 4.709 -2.618 2.285 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.871 -2.203 3.756 0.00 0.00 +0.000 HD ENDBRANCH 4 9 TORSDOF 1 ENDMDL MODEL 5241 REMARK Name = DCSD005809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.091 A ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.152 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.306 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.088 A ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.065 A ATOM 6 CL LIG 1 4.252 -2.338 -0.223 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.023 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -0.319 0.091 2.635 0.00 0.00 -0.172 N ATOM 9 H LIG 1 -0.222 1.081 2.879 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.514 -0.521 3.020 0.00 0.00 +0.246 C ATOM 11 O LIG 1 -1.850 -1.688 2.841 0.00 0.00 -0.273 OA ATOM 12 C LIG 1 -2.427 0.445 3.733 0.00 0.00 +0.097 C ENDBRANCH 2 8 BRANCH 3 13 ATOM 13 N LIG 1 1.785 -1.116 4.099 0.00 0.00 +0.082 N ATOM 14 O LIG 1 1.248 -2.092 4.672 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 2.308 -0.171 4.734 0.00 0.00 -0.576 OA ENDBRANCH 3 13 BRANCH 1 16 ATOM 16 C LIG 1 -0.241 0.139 -0.209 0.00 0.00 +0.102 C ATOM 17 N LIG 1 -1.089 0.627 -0.833 0.00 0.00 -0.191 NA ENDBRANCH 1 16 TORSDOF 3 ENDMDL MODEL 5242 REMARK Name = DCSD005810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.277 -2.134 1.192 0.00 0.00 +0.077 A ATOM 2 C LIG 1 2.260 -1.275 0.605 0.00 0.00 +0.292 A ATOM 3 C LIG 1 2.009 -0.144 -0.057 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.590 0.265 -0.202 0.00 0.00 +0.108 A ATOM 5 N LIG 1 0.283 1.352 -0.834 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 -1.038 1.690 -0.943 0.00 0.00 +0.337 C ATOM 7 O LIG 1 -1.442 2.695 -1.518 0.00 0.00 -0.260 OA ATOM 8 C LIG 1 -2.093 0.806 -0.334 0.00 0.00 +0.337 C ATOM 9 O LIG 1 -3.254 1.175 -0.474 0.00 0.00 -0.260 OA ATOM 10 N LIG 1 -1.730 -0.336 0.327 0.00 0.00 -0.202 NA ATOM 11 C LIG 1 -0.470 -0.624 0.410 0.00 0.00 +0.103 A ATOM 12 C LIG 1 -0.028 -1.852 1.116 0.00 0.00 +0.027 A ENDROOT BRANCH 2 13 ATOM 13 N LIG 1 3.637 -1.618 0.713 0.00 0.00 +0.081 N ATOM 14 O LIG 1 4.446 -0.841 0.187 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 3.903 -2.663 1.322 0.00 0.00 -0.576 OA ENDBRANCH 2 13 TORSDOF 1 ENDMDL MODEL 5243 REMARK Name = DCSD005811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.037 A ATOM 4 BR LIG 1 4.314 -2.473 2.932 0.00 0.00 -0.049 Br ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.065 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.287 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -0.348 0.107 2.616 0.00 0.00 +0.081 N ATOM 9 O LIG 1 -0.292 1.320 2.929 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 -1.351 -0.602 2.866 0.00 0.00 -0.576 OA ENDBRANCH 6 8 BRANCH 5 11 ATOM 11 C LIG 1 1.741 -1.095 4.173 0.00 0.00 +0.101 C ATOM 12 BR LIG 1 3.012 0.194 4.881 0.00 0.00 -0.075 Br ENDBRANCH 5 11 TORSDOF 2 ENDMDL MODEL 5244 REMARK Name = DCSD005812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.098 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.882 -1.036 -0.113 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.977 -0.224 0.571 0.00 0.00 -0.000 A ATOM 4 C LIG 1 0.936 -0.245 1.965 0.00 0.00 -0.004 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.014 A ATOM 6 C LIG 1 2.705 -1.890 1.992 0.00 0.00 -0.004 A ATOM 7 C LIG 1 2.747 -1.869 0.598 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.785 -2.135 4.734 0.00 0.00 +0.201 C ATOM 9 O LIG 1 0.145 -2.889 4.003 0.00 0.00 -0.289 OA BRANCH 8 10 ATOM 10 C LIG 1 0.606 -2.234 6.213 0.00 0.00 +0.146 A ATOM 11 S LIG 1 -0.477 -3.383 6.883 0.00 0.00 -0.063 S ATOM 12 C LIG 1 -0.063 -2.822 8.450 0.00 0.00 +0.058 A ATOM 13 C LIG 1 0.863 -1.805 8.348 0.00 0.00 +0.106 A ATOM 14 N LIG 1 1.249 -1.467 7.066 0.00 0.00 -0.234 NA ENDBRANCH 8 10 ENDBRANCH 1 8 TORSDOF 3 ENDMDL MODEL 5245 REMARK Name = DCSD005813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.037 A ATOM 3 I LIG 1 4.487 -2.462 -0.523 0.00 0.00 -0.042 I ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.040 A ATOM 5 BR LIG 1 4.234 -2.436 3.084 0.00 0.00 -0.049 Br ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.013 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 8 I LIG 1 -0.804 0.344 3.085 0.00 0.00 -0.042 I ATOM 9 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ATOM 10 BR LIG 1 -0.549 0.319 -0.522 0.00 0.00 -0.049 Br ENDROOT TORSDOF 0 ENDMDL MODEL 5246 REMARK Name = DCSD005814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.063 4.240 -1.162 0.00 0.00 +0.008 C ATOM 2 C LIG 1 2.888 3.732 -0.090 0.00 0.00 +0.077 C ATOM 3 C LIG 1 2.452 2.759 0.727 0.00 0.00 +0.026 C ATOM 4 C LIG 1 1.079 2.175 0.566 0.00 0.00 +0.085 C ATOM 5 N LIG 1 0.986 0.766 0.933 0.00 0.00 -0.268 N ATOM 6 C LIG 1 0.179 -0.092 0.197 0.00 0.00 +0.202 A ATOM 7 N LIG 1 0.134 -1.308 0.841 0.00 0.00 -0.125 NA ATOM 8 N LIG 1 0.864 -1.244 1.878 0.00 0.00 -0.125 NA ATOM 9 C LIG 1 -0.431 0.254 -0.954 0.00 0.00 +0.168 C ATOM 10 N LIG 1 -0.175 1.496 -1.516 0.00 0.00 -0.226 NA ATOM 11 C LIG 1 1.356 0.042 1.927 0.00 0.00 +0.207 A ATOM 12 C LIG 1 0.572 2.352 -0.875 0.00 0.00 +0.099 C ATOM 13 C LIG 1 0.951 3.615 -1.569 0.00 0.00 +0.021 C ENDROOT BRANCH 9 14 ATOM 14 N LIG 1 -1.216 -0.621 -1.565 0.00 0.00 -0.288 N ATOM 15 C LIG 1 -0.924 -1.093 -2.930 0.00 0.00 +0.110 C ATOM 16 C LIG 1 -2.177 -0.923 -3.785 0.00 0.00 +0.094 C ATOM 17 N LIG 1 -3.335 -1.581 -3.159 0.00 0.00 -0.269 NA ATOM 18 C LIG 1 -4.513 -1.465 -4.017 0.00 0.00 +0.090 C ATOM 19 C LIG 1 -3.608 -1.006 -1.832 0.00 0.00 +0.094 C ATOM 20 C LIG 1 -2.409 -1.178 -0.904 0.00 0.00 +0.110 C ENDBRANCH 9 14 BRANCH 2 21 ATOM 21 C LIG 1 4.218 4.293 0.159 0.00 0.00 +0.341 C ATOM 22 O LIG 1 4.738 4.333 1.263 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 O LIG 1 4.730 4.737 -1.017 0.00 0.00 -0.441 OA ATOM 24 C LIG 1 6.036 5.317 -0.937 0.00 0.00 +0.256 C ENDBRANCH 21 23 ENDBRANCH 2 21 TORSDOF 3 ENDMDL MODEL 5247 REMARK Name = DCSD005815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.151 0.094 1.125 0.00 0.00 +0.202 C ATOM 2 N LIG 1 1.034 -0.267 1.843 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.065 -0.292 1.174 0.00 0.00 +0.117 C ATOM 4 S LIG 1 -1.602 -0.716 1.860 0.00 0.00 -0.068 S ATOM 5 C LIG 1 -2.467 -0.485 0.283 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -1.416 -0.068 -0.711 0.00 0.00 -0.009 C ATOM 7 C LIG 1 -1.909 0.183 -2.103 0.00 0.00 +0.032 C ATOM 8 C LIG 1 -0.159 0.034 -0.252 0.00 0.00 +0.078 C ATOM 9 C LIG 1 1.094 0.411 -0.947 0.00 0.00 +0.282 C ATOM 10 O LIG 1 1.126 0.702 -2.136 0.00 0.00 -0.265 OA ATOM 11 N LIG 1 2.212 0.406 -0.136 0.00 0.00 -0.185 NA ENDROOT TORSDOF 0 ENDMDL MODEL 5248 REMARK Name = DCSD005816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 6 CL LIG 1 4.252 -2.338 -0.223 0.00 0.00 +0.000 Cl ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -0.319 0.091 2.635 0.00 0.00 +0.000 N ATOM 9 H LIG 1 -0.847 -0.564 3.228 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.793 1.367 2.645 0.00 0.00 +0.000 C ATOM 11 O LIG 1 -1.804 1.655 3.350 0.00 0.00 -0.500 OA ATOM 12 O LIG 1 -0.145 2.179 1.914 0.00 0.00 -0.500 OA ENDBRANCH 2 8 BRANCH 3 13 ATOM 13 N LIG 1 1.785 -1.116 4.099 0.00 0.00 +1.000 N ATOM 14 O LIG 1 1.248 -2.092 4.672 0.00 0.00 +0.000 OA ATOM 15 O LIG 1 2.308 -0.171 4.734 0.00 0.00 -1.000 OA ENDBRANCH 3 13 BRANCH 1 16 ATOM 16 C LIG 1 -0.241 0.139 -0.209 0.00 0.00 +0.000 C ATOM 17 N LIG 1 -1.089 0.627 -0.833 0.00 0.00 +0.000 NA ENDBRANCH 1 16 TORSDOF 3 ENDMDL MODEL 5249 REMARK Name = DCSD005818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.971 0.712 0.530 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -3.300 0.382 0.808 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -3.640 -0.955 0.755 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -4.928 -1.607 0.990 0.00 0.00 +0.255 C ATOM 5 O LIG 1 -5.951 -1.016 1.281 0.00 0.00 -0.270 OA ATOM 6 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.223 N ATOM 7 C LIG 1 -3.392 -3.231 0.471 0.00 0.00 +0.255 C ATOM 8 O LIG 1 -2.846 -4.292 0.234 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -2.711 -1.936 0.442 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -1.394 -1.633 0.164 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -1.027 -0.285 0.212 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.103 C BRANCH 12 13 ATOM 13 C LIG 1 -6.413 -4.298 -0.369 0.00 0.00 +0.049 C BRANCH 13 14 ATOM 14 C LIG 1 -7.473 -5.381 -0.220 0.00 0.00 +0.171 C BRANCH 14 15 ATOM 15 S LIG 1 -8.231 -5.754 -1.770 0.00 0.00 +0.062 S ATOM 16 CL LIG 1 -9.478 -7.383 -1.524 0.00 0.00 +0.055 Cl ATOM 17 O LIG 1 -9.144 -4.669 -2.161 0.00 0.00 -0.157 OA ATOM 18 O LIG 1 -7.218 -6.230 -2.726 0.00 0.00 -0.157 OA ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 4 ENDMDL MODEL 5250 REMARK Name = DCSD005819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.969 3.781 2.421 0.00 0.00 -0.000 A ATOM 2 C LIG 1 4.218 2.661 2.064 0.00 0.00 -0.004 A ATOM 3 C LIG 1 4.111 2.291 0.723 0.00 0.00 -0.016 A ATOM 4 C LIG 1 4.756 3.041 -0.260 0.00 0.00 +0.031 A ATOM 5 BR LIG 1 4.638 2.579 -2.096 0.00 0.00 -0.049 Br ATOM 6 C LIG 1 5.507 4.161 0.097 0.00 0.00 +0.006 A ATOM 7 C LIG 1 5.613 4.531 1.437 0.00 0.00 +0.001 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 3.286 1.069 0.385 0.00 0.00 +0.027 C BRANCH 8 9 ATOM 9 C LIG 1 1.745 1.273 0.384 0.00 0.00 +0.004 C ATOM 10 C LIG 1 1.047 0.361 -0.640 0.00 0.00 +0.000 C ATOM 11 C LIG 1 1.362 2.736 0.100 0.00 0.00 +0.000 C ATOM 12 C LIG 1 1.222 0.905 1.788 0.00 0.00 +0.000 C ENDBRANCH 8 9 ENDBRANCH 3 8 TORSDOF 2 ENDMDL MODEL 5251 REMARK Name = DCSD005820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.949 0.069 -1.932 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -0.799 0.406 -3.279 0.00 0.00 +0.091 A ATOM 3 N LIG 1 -1.870 0.212 -4.164 0.00 0.00 -0.191 N ATOM 4 H LIG 1 -2.736 -0.173 -3.798 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -1.802 0.520 -5.511 0.00 0.00 +0.371 A ATOM 6 O LIG 1 -2.751 0.345 -6.279 0.00 0.00 -0.242 OA ATOM 7 N LIG 1 -0.584 1.044 -5.943 0.00 0.00 -0.152 N ATOM 8 H LIG 1 -0.514 1.278 -6.929 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.546 1.283 -5.166 0.00 0.00 +0.284 A ATOM 10 O LIG 1 1.590 1.748 -5.609 0.00 0.00 -0.265 OA ATOM 11 C LIG 1 0.409 0.933 -3.738 0.00 0.00 +0.076 A ATOM 12 C LIG 1 1.474 1.125 -2.853 0.00 0.00 +0.012 A ATOM 13 C LIG 1 1.321 0.787 -1.508 0.00 0.00 +0.030 A ATOM 14 I LIG 1 2.898 1.070 -0.183 0.00 0.00 -0.043 I ATOM 15 C LIG 1 0.113 0.261 -1.048 0.00 0.00 +0.007 A ENDROOT TORSDOF 0 ENDMDL MODEL 5252 REMARK Name = DCSD005821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.971 0.712 0.530 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -3.300 0.382 0.808 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -3.640 -0.955 0.755 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -4.928 -1.607 0.990 0.00 0.00 +0.000 C ATOM 5 O LIG 1 -5.951 -1.016 1.281 0.00 0.00 +0.000 OA ATOM 6 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 +0.000 N ATOM 7 C LIG 1 -3.392 -3.231 0.471 0.00 0.00 +0.000 C ATOM 8 O LIG 1 -2.846 -4.292 0.234 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 -2.711 -1.936 0.442 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.394 -1.633 0.164 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -1.027 -0.285 0.212 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 -6.413 -4.298 -0.369 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 -7.473 -5.381 -0.220 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 S LIG 1 -8.231 -5.754 -1.770 0.00 0.00 +0.000 S ATOM 16 O LIG 1 -8.815 -4.476 -2.172 0.00 0.00 -0.330 OA ATOM 17 O LIG 1 -9.199 -6.794 -1.426 0.00 0.00 -0.330 OA ATOM 18 O LIG 1 -7.107 -6.204 -2.590 0.00 0.00 -0.330 OA ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 4 ENDMDL MODEL 5253 REMARK Name = DCSD005823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.806 -1.592 1.119 0.00 0.00 -0.288 N ATOM 2 C LIG 1 0.826 -0.184 0.699 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.694 0.736 1.912 0.00 0.00 +0.118 C ATOM 4 N LIG 1 -0.447 0.344 2.739 0.00 0.00 -0.242 N ATOM 5 C LIG 1 -0.428 -1.048 3.178 0.00 0.00 +0.118 C ATOM 6 C LIG 1 -1.472 1.206 3.132 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -2.412 0.880 3.855 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.317 -1.991 1.983 0.00 0.00 +0.114 C ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 1.434 -3.675 -1.712 0.00 0.00 +0.121 A ATOM 10 N LIG 1 0.859 -2.723 -0.952 0.00 0.00 -0.225 NA ATOM 11 C LIG 1 1.365 -2.569 0.288 0.00 0.00 +0.161 A ATOM 12 C LIG 1 2.409 -3.340 0.751 0.00 0.00 +0.170 A ATOM 13 CL LIG 1 3.093 -3.185 2.317 0.00 0.00 -0.058 Cl ATOM 14 N LIG 1 2.984 -4.292 -0.010 0.00 0.00 -0.228 NA ATOM 15 C LIG 1 2.478 -4.446 -1.250 0.00 0.00 +0.121 A ENDBRANCH 1 11 BRANCH 6 16 ATOM 16 O LIG 1 -1.323 2.469 2.623 0.00 0.00 -0.442 OA BRANCH 16 17 ATOM 17 C LIG 1 -2.337 3.416 2.979 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -3.682 2.907 2.463 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -1.977 4.745 2.318 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -2.356 3.559 4.500 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 6 16 TORSDOF 3 ENDMDL MODEL 5254 REMARK Name = DCSD005824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.844 2.082 0.384 0.00 0.00 +0.012 A ATOM 2 C LIG 1 2.126 2.508 0.042 0.00 0.00 +0.062 A ATOM 3 BR LIG 1 2.556 4.347 0.129 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 3.080 1.581 -0.363 0.00 0.00 +0.147 A ATOM 5 F LIG 1 4.317 1.970 -0.704 0.00 0.00 -0.204 F ATOM 6 C LIG 1 2.756 0.226 -0.413 0.00 0.00 +0.046 A ATOM 7 C LIG 1 1.475 -0.223 -0.054 0.00 0.00 +0.072 A ATOM 8 N LIG 1 1.188 -1.583 -0.101 0.00 0.00 -0.202 N ATOM 9 H LIG 1 1.927 -2.253 -0.268 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.074 -2.011 0.459 0.00 0.00 +0.291 C ATOM 11 CL LIG 1 0.255 -2.457 2.173 0.00 0.00 -0.066 Cl ATOM 12 N LIG 1 -1.246 -1.143 0.479 0.00 0.00 -0.058 N ATOM 13 N LIG 1 -2.138 -1.250 -0.585 0.00 0.00 +0.050 NA ATOM 14 C LIG 1 -2.496 -0.017 -0.883 0.00 0.00 +0.362 C ATOM 15 N LIG 1 -1.869 0.977 -0.175 0.00 0.00 -0.008 N ATOM 16 H LIG 1 -1.973 1.978 -0.282 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 -3.474 0.290 -1.967 0.00 0.00 +0.136 C ATOM 18 C LIG 1 -0.923 0.298 0.685 0.00 0.00 +0.343 C ATOM 19 C LIG 1 0.495 0.720 0.320 0.00 0.00 +0.063 A ENDROOT TORSDOF 0 ENDMDL MODEL 5255 REMARK Name = DCSD005825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.095 0.937 2.031 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -0.237 0.113 0.906 0.00 0.00 +0.069 A ATOM 3 N LIG 1 -0.854 -1.121 1.017 0.00 0.00 -0.215 N ATOM 4 H LIG 1 -1.298 -1.382 1.889 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -1.200 -1.820 -0.206 0.00 0.00 +0.194 C ATOM 6 N LIG 1 -0.485 -1.484 -1.446 0.00 0.00 -0.255 NA ATOM 7 C LIG 1 0.183 -0.381 -1.475 0.00 0.00 +0.057 C ATOM 8 C LIG 1 0.889 -0.032 -2.765 0.00 0.00 +0.052 C ATOM 9 C LIG 1 -2.689 -1.609 -0.474 0.00 0.00 +0.051 C ATOM 10 C LIG 1 0.297 0.543 -0.316 0.00 0.00 +0.029 A ATOM 11 C LIG 1 0.932 1.786 -0.417 0.00 0.00 +0.008 A ATOM 12 C LIG 1 1.047 2.601 0.709 0.00 0.00 +0.030 A ATOM 13 I LIG 1 1.990 4.448 0.562 0.00 0.00 -0.043 I ATOM 14 C LIG 1 0.538 2.176 1.933 0.00 0.00 +0.007 A ENDROOT TORSDOF 0 ENDMDL MODEL 5256 REMARK Name = DCSD005826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.074 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.290 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.079 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.077 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.019 -2.213 -0.120 0.00 0.00 +0.073 A ATOM 8 C LIG 1 5.242 -1.683 -0.566 0.00 0.00 +0.198 A ATOM 9 N LIG 1 5.981 -2.589 -1.214 0.00 0.00 -0.070 NA ATOM 10 O LIG 1 5.221 -3.753 -1.193 0.00 0.00 -0.350 OA ATOM 11 C LIG 1 4.055 -3.516 -0.539 0.00 0.00 +0.214 A BRANCH 8 12 ATOM 12 C LIG 1 5.743 -0.348 -0.402 0.00 0.00 +0.362 C ATOM 13 O LIG 1 6.843 0.064 -0.823 0.00 0.00 -0.243 OA BRANCH 12 14 ATOM 14 O LIG 1 4.865 0.457 0.286 0.00 0.00 -0.444 OA BRANCH 14 15 ATOM 15 C LIG 1 5.252 1.817 0.513 0.00 0.00 +0.209 C ATOM 16 C LIG 1 4.152 2.520 1.280 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 8 12 ENDBRANCH 2 7 BRANCH 5 17 ATOM 17 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.419 C ATOM 18 F LIG 1 -0.009 1.141 3.509 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.078 -0.753 3.458 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -1.326 0.674 1.843 0.00 0.00 -0.166 F ENDBRANCH 5 17 BRANCH 3 21 ATOM 21 N LIG 1 3.919 -2.248 2.770 0.00 0.00 +0.081 N ATOM 22 O LIG 1 4.888 -1.540 3.127 0.00 0.00 +0.042 OA ATOM 23 O LIG 1 3.832 -3.463 3.065 0.00 0.00 -0.576 OA ENDBRANCH 3 21 TORSDOF 6 ENDMDL MODEL 5257 REMARK Name = DCSD005827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.551 -9.204 9.780 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -7.493 -8.255 9.372 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -7.718 -8.135 8.016 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -8.624 -7.248 7.289 0.00 0.00 +0.255 C ATOM 5 O LIG 1 -9.355 -6.432 7.819 0.00 0.00 -0.270 OA ATOM 6 N LIG 1 -8.448 -7.548 5.954 0.00 0.00 -0.223 N ATOM 7 C LIG 1 -7.512 -8.540 5.754 0.00 0.00 +0.255 C ATOM 8 O LIG 1 -7.105 -9.044 4.724 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -7.045 -8.917 7.088 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -6.112 -9.859 7.468 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -5.867 -9.998 8.837 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -9.169 -6.894 4.880 0.00 0.00 +0.103 C BRANCH 12 13 ATOM 13 C LIG 1 -8.415 -5.697 4.315 0.00 0.00 +0.054 C BRANCH 13 14 ATOM 14 C LIG 1 -9.162 -5.025 3.171 0.00 0.00 +0.226 C BRANCH 14 15 ATOM 15 S LIG 1 -8.249 -3.660 2.523 0.00 0.00 +0.217 S ATOM 16 O LIG 1 -7.050 -4.166 1.882 0.00 0.00 -0.111 OA ATOM 17 O LIG 1 -8.187 -2.621 3.534 0.00 0.00 -0.017 OA ATOM 18 N LIG 1 -9.081 -3.079 1.407 0.00 0.00 -0.016 NA ATOM 19 N LIG 1 -9.761 -2.595 0.486 0.00 0.00 -0.332 NA ATOM 20 H LIG 1 -10.641 -3.108 0.360 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 4 ENDMDL MODEL 5258 REMARK Name = DCSD005828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.785 -2.405 -1.557 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -0.737 -3.720 -1.969 0.00 0.00 +0.107 A ATOM 3 S LIG 1 0.482 -4.603 -1.155 0.00 0.00 -0.061 S ATOM 4 C LIG 1 0.946 -3.235 -0.252 0.00 0.00 +0.115 A ATOM 5 N LIG 1 1.948 -3.300 0.648 0.00 0.00 -0.217 NA ATOM 6 C LIG 1 2.157 -2.116 1.252 0.00 0.00 +0.200 A ATOM 7 N LIG 1 1.508 -0.951 1.059 0.00 0.00 -0.212 NA ATOM 8 C LIG 1 0.514 -0.943 0.146 0.00 0.00 +0.142 A ATOM 9 CL LIG 1 -0.336 0.494 -0.136 0.00 0.00 -0.061 Cl ATOM 10 C LIG 1 0.192 -2.109 -0.555 0.00 0.00 +0.053 A ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -1.544 -4.382 -2.941 0.00 0.00 +0.347 C ATOM 12 O LIG 1 -1.446 -5.589 -3.269 0.00 0.00 -0.244 OA BRANCH 11 13 ATOM 13 O LIG 1 -2.481 -3.547 -3.510 0.00 0.00 -0.445 OA BRANCH 13 14 ATOM 14 C LIG 1 -3.355 -4.097 -4.502 0.00 0.00 +0.209 C ATOM 15 C LIG 1 -4.294 -3.014 -4.988 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 5259 REMARK Name = DCSD005830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.778 -1.205 -0.109 0.00 0.00 +0.069 A ATOM 2 C LIG 1 3.091 -1.352 0.326 0.00 0.00 +0.014 A ATOM 3 C LIG 1 3.649 -0.412 1.209 0.00 0.00 +0.047 A ATOM 4 C LIG 1 4.955 -0.501 1.683 0.00 0.00 +0.142 A ATOM 5 CL LIG 1 6.054 -1.762 1.257 0.00 0.00 -0.061 Cl ATOM 6 N LIG 1 5.511 0.387 2.528 0.00 0.00 -0.205 NA ATOM 7 C LIG 1 4.700 1.393 2.895 0.00 0.00 +0.225 A ATOM 8 CL LIG 1 5.356 2.545 3.974 0.00 0.00 -0.041 Cl ATOM 9 N LIG 1 3.423 1.591 2.510 0.00 0.00 -0.217 NA ATOM 10 C LIG 1 2.900 0.685 1.665 0.00 0.00 +0.086 A ATOM 11 C LIG 1 1.588 0.808 1.213 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.026 -0.123 0.335 0.00 0.00 +0.012 A ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 1.205 -2.158 -1.006 0.00 0.00 +0.100 C ATOM 14 N LIG 1 0.740 -2.932 -1.735 0.00 0.00 -0.191 NA ENDBRANCH 1 13 TORSDOF 1 ENDMDL MODEL 5260 REMARK Name = DCSD005831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.316 -0.867 4.731 0.00 0.00 +0.203 A ATOM 2 N LIG 1 1.883 -0.499 4.402 0.00 0.00 -0.293 N ATOM 3 C LIG 1 1.097 0.624 4.838 0.00 0.00 +0.128 C ATOM 4 C LIG 1 -0.340 0.413 4.348 0.00 0.00 +0.115 C ATOM 5 N LIG 1 -0.883 -0.910 4.701 0.00 0.00 -0.195 NA ATOM 6 H LIG 1 -0.837 -1.016 5.715 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.186 -2.044 4.077 0.00 0.00 +0.192 C ATOM 8 C LIG 1 1.276 -1.887 4.291 0.00 0.00 +0.175 A ATOM 9 N LIG 1 2.182 -2.810 4.417 0.00 0.00 -0.130 NA ATOM 10 N LIG 1 3.478 -2.156 4.699 0.00 0.00 -0.126 NA ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -0.422 -2.120 2.636 0.00 0.00 -0.251 NA ATOM 12 C LIG 1 -1.860 -2.200 2.347 0.00 0.00 +0.092 C ATOM 13 C LIG 1 -2.105 -2.291 0.838 0.00 0.00 +0.106 C ATOM 14 N LIG 1 -1.401 -3.429 0.243 0.00 0.00 -0.215 NA ATOM 15 H LIG 1 -1.538 -3.424 -0.767 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 0.030 -3.349 0.544 0.00 0.00 +0.106 C ATOM 17 C LIG 1 0.287 -3.265 2.050 0.00 0.00 +0.092 C ENDBRANCH 7 11 TORSDOF 1 ENDMDL MODEL 5261 REMARK Name = DCSD005832 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.034 A ATOM 3 BR LIG 1 4.382 -2.408 -0.305 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.015 A ATOM 6 C LIG 1 1.782 -1.115 4.170 0.00 0.00 +0.031 C ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.068 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.015 A ATOM 9 C LIG 1 -0.289 0.165 -0.238 0.00 0.00 +0.031 C ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -0.364 0.116 2.659 0.00 0.00 +0.341 C ATOM 11 O LIG 1 -0.409 1.296 3.024 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 -1.365 -0.792 2.863 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 -2.531 -0.321 3.546 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 7 10 TORSDOF 2 ENDMDL MODEL 5262 REMARK Name = DCSD005833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.065 -2.032 2.505 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.836 -3.266 1.890 0.00 0.00 +0.098 A ATOM 3 N LIG 1 -1.189 -4.449 2.556 0.00 0.00 -0.176 N ATOM 4 H LIG 1 -1.639 -4.376 3.463 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -0.955 -5.704 2.038 0.00 0.00 +0.268 C ATOM 6 O LIG 1 -1.340 -6.732 2.600 0.00 0.00 -0.271 OA ATOM 7 C LIG 1 -0.110 -5.783 0.785 0.00 0.00 +0.199 C ATOM 8 N LIG 1 -0.123 -4.574 -0.009 0.00 0.00 -0.226 N ATOM 9 H LIG 1 0.291 -4.601 -0.933 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.303 -3.345 0.600 0.00 0.00 +0.083 A ATOM 11 C LIG 1 -0.016 -2.154 -0.077 0.00 0.00 +0.029 A ATOM 12 C LIG 1 -0.234 -0.916 0.534 0.00 0.00 +0.060 A ATOM 13 CL LIG 1 0.137 0.536 -0.313 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -0.756 -0.856 1.825 0.00 0.00 +0.023 A ENDROOT BRANCH 1 15 ATOM 15 C LIG 1 -1.611 -1.923 3.825 0.00 0.00 +0.102 C ATOM 16 N LIG 1 -2.054 -1.835 4.894 0.00 0.00 -0.191 NA ENDBRANCH 1 15 TORSDOF 1 ENDMDL MODEL 5263 REMARK Name = DCSD005834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.119 0.514 4.238 0.00 0.00 +0.064 S ATOM 2 O LIG 1 0.993 -0.060 4.965 0.00 0.00 -0.153 OA ATOM 3 O LIG 1 -0.800 1.694 4.726 0.00 0.00 -0.153 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 -3.167 -2.864 3.693 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.923 -3.083 4.294 0.00 0.00 +0.036 A ATOM 6 BR LIG 1 -1.472 -4.817 4.902 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 -1.017 -2.039 4.447 0.00 0.00 +0.027 A ATOM 8 C LIG 1 -1.328 -0.751 4.005 0.00 0.00 +0.130 A ATOM 9 C LIG 1 -2.579 -0.541 3.404 0.00 0.00 +0.068 A ATOM 10 S LIG 1 -3.259 0.904 2.764 0.00 0.00 +0.014 S ATOM 11 N LIG 1 -4.698 0.237 2.287 0.00 0.00 -0.208 NA ATOM 12 C LIG 1 -4.681 -1.054 2.599 0.00 0.00 +0.108 A ATOM 13 C LIG 1 -3.507 -1.571 3.238 0.00 0.00 +0.029 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 N LIG 1 0.356 0.776 2.613 0.00 0.00 -0.152 NA ATOM 15 C LIG 1 1.179 2.001 2.377 0.00 0.00 +0.117 C ATOM 16 C LIG 1 1.259 2.279 0.879 0.00 0.00 +0.116 C ATOM 17 N LIG 1 1.745 1.099 0.157 0.00 0.00 -0.243 N ATOM 18 C LIG 1 1.005 -0.135 0.418 0.00 0.00 +0.116 C ATOM 19 C LIG 1 2.785 1.121 -0.775 0.00 0.00 +0.405 C ATOM 20 O LIG 1 3.151 0.146 -1.428 0.00 0.00 -0.226 OA ATOM 21 C LIG 1 0.927 -0.415 1.914 0.00 0.00 +0.117 C BRANCH 19 22 ATOM 22 O LIG 1 3.364 2.357 -0.890 0.00 0.00 -0.442 OA BRANCH 22 23 ATOM 23 C LIG 1 4.440 2.466 -1.829 0.00 0.00 +0.138 C ATOM 24 C LIG 1 5.556 1.514 -1.400 0.00 0.00 +0.044 C ATOM 25 C LIG 1 4.929 3.912 -1.804 0.00 0.00 +0.044 C ATOM 26 C LIG 1 3.915 2.099 -3.216 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 14 TORSDOF 4 ENDMDL MODEL 5264 REMARK Name = DCSD005835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.105 -1.536 -0.141 0.00 0.00 +0.082 C ATOM 2 C LIG 1 2.321 -0.212 -0.016 0.00 0.00 +0.042 C ATOM 3 BR LIG 1 4.051 0.497 0.054 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 1.214 0.819 0.079 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.126 0.152 0.014 0.00 0.00 +0.094 A ATOM 6 N LIG 1 -1.280 0.715 0.065 0.00 0.00 -0.198 N ATOM 7 N LIG 1 -2.394 -0.249 -0.028 0.00 0.00 -0.161 NA ATOM 8 C LIG 1 -1.760 -1.384 -0.134 0.00 0.00 +0.128 A ATOM 9 C LIG 1 -1.553 2.258 0.210 0.00 0.00 +0.257 C ATOM 10 O LIG 1 -0.586 3.001 0.284 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 -2.979 2.710 0.251 0.00 0.00 +0.100 C ATOM 12 C LIG 1 -0.312 -1.275 -0.121 0.00 0.00 +0.108 A ATOM 13 C LIG 1 0.762 -2.050 -0.192 0.00 0.00 +0.293 C ENDROOT BRANCH 13 14 ATOM 14 N LIG 1 0.536 -3.446 -0.325 0.00 0.00 +0.081 N ATOM 15 O LIG 1 -0.100 -3.998 0.586 0.00 0.00 +0.042 OA ATOM 16 O LIG 1 0.996 -3.993 -1.339 0.00 0.00 -0.576 OA ENDBRANCH 13 14 TORSDOF 1 ENDMDL MODEL 5265 REMARK Name = DCSD005836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.902 -2.124 -4.351 0.00 0.00 +0.139 A ATOM 2 C LIG 1 2.633 -1.679 -4.719 0.00 0.00 +0.037 A ATOM 3 C LIG 1 1.764 -1.173 -3.753 0.00 0.00 +0.003 A ATOM 4 C LIG 1 2.165 -1.112 -2.418 0.00 0.00 +0.000 A ATOM 5 C LIG 1 3.434 -1.556 -2.050 0.00 0.00 +0.003 A ATOM 6 C LIG 1 4.303 -2.062 -3.017 0.00 0.00 +0.037 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.241 -0.574 -1.390 0.00 0.00 +0.003 C ATOM 8 C LIG 1 0.765 0.853 -1.571 0.00 0.00 +0.021 C ATOM 9 C LIG 1 -0.107 1.278 -0.431 0.00 0.00 +0.106 C ATOM 10 N LIG 1 -0.649 2.455 -0.263 0.00 0.00 -0.148 NA ATOM 11 N LIG 1 -1.429 2.407 0.970 0.00 0.00 -0.146 NA ATOM 12 C LIG 1 -1.315 1.212 1.472 0.00 0.00 +0.125 C ATOM 13 C LIG 1 -0.469 0.375 0.647 0.00 0.00 +0.057 C ATOM 14 C LIG 1 -0.036 -0.886 0.709 0.00 0.00 +0.092 C ATOM 15 C LIG 1 0.852 -1.349 -0.354 0.00 0.00 +0.018 C BRANCH 14 16 ATOM 16 N LIG 1 -0.359 -1.764 1.705 0.00 0.00 -0.128 N ATOM 17 H LIG 1 -0.964 -1.456 2.433 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 0.021 -2.684 1.669 0.00 0.00 +0.000 HD ENDBRANCH 14 16 ENDBRANCH 4 7 BRANCH 1 19 ATOM 19 O LIG 1 4.750 -2.617 -5.295 0.00 0.00 -0.471 OA BRANCH 19 20 ATOM 20 C LIG 1 6.033 -3.055 -4.849 0.00 0.00 +0.232 C BRANCH 20 24 ATOM 21 C LIG 1 8.299 -4.415 -8.229 0.00 0.00 +0.000 A ATOM 22 C LIG 1 8.366 -3.078 -7.837 0.00 0.00 -0.000 A ATOM 23 C LIG 1 7.629 -2.636 -6.738 0.00 0.00 -0.001 A ATOM 24 C LIG 1 6.826 -3.531 -6.031 0.00 0.00 +0.021 A ATOM 25 C LIG 1 6.759 -4.868 -6.423 0.00 0.00 -0.001 A ATOM 26 C LIG 1 7.496 -5.310 -7.522 0.00 0.00 -0.000 A ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 5 ENDMDL MODEL 5266 REMARK Name = DCSD005837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.154 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -2.399 4.273 7.369 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -3.482 3.447 7.671 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -3.704 2.288 6.928 0.00 0.00 -0.003 A ATOM 5 C LIG 1 -2.841 1.953 5.884 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -1.758 2.779 5.582 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -1.537 3.938 6.325 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.163 N ATOM 9 H LIG 1 -1.446 0.363 3.769 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.128 -0.806 5.438 0.00 0.00 +0.421 C ATOM 11 O LIG 1 -1.462 -1.219 6.544 0.00 0.00 -0.225 OA BRANCH 10 12 ATOM 12 O LIG 1 0.012 -1.184 4.783 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 0.843 -2.125 5.464 0.00 0.00 +0.138 C ATOM 14 C LIG 1 1.297 -1.506 6.785 0.00 0.00 +0.044 C ATOM 15 C LIG 1 2.043 -2.414 4.565 0.00 0.00 +0.044 C ATOM 16 C LIG 1 0.035 -3.399 5.709 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 8 BRANCH 1 17 ATOM 17 C LIG 1 -3.984 0.940 3.865 0.00 0.00 +0.208 C BRANCH 17 18 ATOM 18 O LIG 1 -3.353 1.874 2.994 0.00 0.00 -0.218 OA ATOM 19 H LIG 1 -3.954 2.001 2.242 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 6 ENDMDL MODEL 5267 REMARK Name = DCSD005839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.763 0.910 0.968 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -1.792 0.727 1.615 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 0.098 -0.110 0.551 0.00 0.00 -0.243 N ATOM 4 C LIG 1 1.351 0.118 -0.183 0.00 0.00 +0.130 C ATOM 5 C LIG 1 1.415 -0.738 -1.449 0.00 0.00 +0.172 C ATOM 6 C LIG 1 1.101 -2.207 -1.163 0.00 0.00 +0.036 C ATOM 7 C LIG 1 -0.205 -2.364 -0.383 0.00 0.00 +0.024 C ATOM 8 C LIG 1 -0.197 -1.504 0.876 0.00 0.00 +0.097 C ENDROOT BRANCH 5 9 ATOM 9 O LIG 1 0.480 -0.242 -2.406 0.00 0.00 -0.221 OA ATOM 10 H LIG 1 0.588 -0.785 -3.202 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 1 11 ATOM 11 O LIG 1 -0.338 2.153 0.578 0.00 0.00 -0.442 OA BRANCH 11 12 ATOM 12 C LIG 1 -1.167 3.254 0.967 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -2.550 3.066 0.346 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -0.513 4.531 0.443 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -1.254 3.282 2.493 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 5268 REMARK Name = DCSD005841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.120 -0.203 -1.941 0.00 0.00 +0.001 C ATOM 2 C LIG 1 0.148 -1.412 -1.028 0.00 0.00 +0.021 C ATOM 3 C LIG 1 0.070 -1.009 0.413 0.00 0.00 +0.104 C ATOM 4 N LIG 1 0.110 -1.809 1.446 0.00 0.00 -0.148 NA ATOM 5 N LIG 1 -0.019 -0.986 2.643 0.00 0.00 -0.146 NA ATOM 6 C LIG 1 -0.131 0.256 2.269 0.00 0.00 +0.123 C ATOM 7 C LIG 1 -0.082 0.376 0.827 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -0.140 1.370 -0.059 0.00 0.00 +0.004 C ATOM 9 C LIG 1 -0.029 1.057 -1.478 0.00 0.00 -0.002 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.310 0.117 -4.108 0.00 0.00 +0.003 A ATOM 11 C LIG 1 0.253 -0.452 -3.397 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.678 -1.255 -4.056 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -0.553 -1.489 -5.426 0.00 0.00 +0.042 A ATOM 14 C LIG 1 0.504 -0.919 -6.136 0.00 0.00 +0.196 A ATOM 15 C LIG 1 1.435 -0.117 -5.478 0.00 0.00 +0.042 A BRANCH 14 16 ATOM 16 O LIG 1 0.626 -1.148 -7.473 0.00 0.00 -0.287 OA ATOM 17 H LIG 1 -0.092 -1.721 -7.783 0.00 0.00 +0.000 HD ENDBRANCH 14 16 ENDBRANCH 1 11 BRANCH 8 18 ATOM 18 C LIG 1 -0.300 2.813 0.305 0.00 0.00 +0.177 C BRANCH 18 19 ATOM 19 S LIG 1 -2.019 3.167 0.276 0.00 0.00 -0.004 S ATOM 20 O LIG 1 -2.495 3.048 -1.095 0.00 0.00 -0.173 OA ATOM 21 O LIG 1 -2.666 2.414 1.342 0.00 0.00 -0.173 OA BRANCH 19 22 ATOM 22 C LIG 1 -2.102 4.889 0.718 0.00 0.00 +0.172 C BRANCH 22 23 ATOM 23 C LIG 1 -3.526 5.413 0.735 0.00 0.00 +0.135 C BRANCH 23 24 ATOM 24 N LIG 1 -3.592 6.793 1.128 0.00 0.00 -0.130 NA ATOM 25 H LIG 1 -2.890 7.435 0.793 0.00 0.00 +0.000 HD ATOM 26 H LIG 1 -4.434 7.143 1.557 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 8 18 TORSDOF 7 ENDMDL MODEL 5269 REMARK Name = DCSD005842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.847 1.674 0.635 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.002 0.884 1.612 0.00 0.00 +0.021 C ATOM 3 C LIG 1 -0.555 -0.352 0.975 0.00 0.00 +0.105 C ATOM 4 N LIG 1 -1.350 -1.219 1.544 0.00 0.00 -0.148 NA ATOM 5 N LIG 1 -1.624 -2.268 0.572 0.00 0.00 -0.146 NA ATOM 6 C LIG 1 -0.982 -1.979 -0.522 0.00 0.00 +0.124 C ATOM 7 C LIG 1 -0.240 -0.739 -0.393 0.00 0.00 +0.046 C ATOM 8 C LIG 1 0.553 0.008 -1.162 0.00 0.00 +0.033 C ATOM 9 I LIG 1 1.011 -0.535 -3.107 0.00 0.00 -0.042 I ATOM 10 C LIG 1 1.098 1.248 -0.622 0.00 0.00 +0.006 C ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 1.091 4.149 0.463 0.00 0.00 +0.003 A ATOM 12 C LIG 1 1.413 2.958 1.115 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.266 2.975 2.218 0.00 0.00 +0.003 A ATOM 14 C LIG 1 2.799 4.183 2.669 0.00 0.00 +0.037 A ATOM 15 C LIG 1 2.478 5.373 2.018 0.00 0.00 +0.139 A ATOM 16 C LIG 1 1.624 5.356 0.915 0.00 0.00 +0.037 A BRANCH 15 17 ATOM 17 O LIG 1 2.997 6.552 2.458 0.00 0.00 -0.471 OA ATOM 18 C LIG 1 2.627 7.731 1.746 0.00 0.00 +0.253 C ENDBRANCH 15 17 ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 5270 REMARK Name = DCSD005843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.966 -2.199 -1.698 0.00 0.00 +0.009 A ATOM 2 C LIG 1 1.423 -0.982 -1.274 0.00 0.00 +0.035 A ATOM 3 BR LIG 1 2.071 0.637 -2.007 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 0.411 -0.954 -0.320 0.00 0.00 +0.011 A ATOM 5 C LIG 1 -0.084 -2.137 0.234 0.00 0.00 +0.050 A ATOM 6 C LIG 1 0.468 -3.352 -0.199 0.00 0.00 +0.052 A ATOM 7 S LIG 1 0.087 -4.960 0.278 0.00 0.00 +0.013 S ATOM 8 N LIG 1 1.187 -5.712 -0.706 0.00 0.00 -0.208 NA ATOM 9 C LIG 1 1.839 -4.778 -1.390 0.00 0.00 +0.108 A ATOM 10 C LIG 1 1.485 -3.410 -1.155 0.00 0.00 +0.028 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -1.142 -2.085 1.229 0.00 0.00 +0.235 C ATOM 12 O LIG 1 -1.644 -1.028 1.626 0.00 0.00 -0.283 OA ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 5271 REMARK Name = DCSD005844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.046 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.142 A ATOM 3 CL LIG 1 1.091 1.871 4.356 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.183 NA ATOM 5 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.322 A ATOM 6 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.183 NA ATOM 7 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.142 A ATOM 8 CL LIG 1 0.083 -0.088 -0.625 0.00 0.00 -0.061 Cl ENDROOT BRANCH 5 9 ATOM 9 O LIG 1 -2.609 -1.151 3.316 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 -3.346 -1.925 2.380 0.00 0.00 +0.256 C ENDBRANCH 5 9 BRANCH 1 11 ATOM 11 C LIG 1 1.760 1.641 1.334 0.00 0.00 +0.145 C BRANCH 11 12 ATOM 12 C LIG 1 3.013 0.770 1.422 0.00 0.00 +0.369 C ATOM 13 O LIG 1 3.927 1.216 2.173 0.00 0.00 -0.245 OA ATOM 14 O LIG 1 2.979 -0.292 0.739 0.00 0.00 -0.245 OA ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 5272 REMARK Name = DCSD005846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.068 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.004 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.019 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.004 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 7 BR LIG 1 -0.698 0.292 2.867 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 C LIG 1 3.852 -3.732 -0.441 0.00 0.00 +0.250 C BRANCH 9 10 ATOM 10 C LIG 1 5.151 -4.444 -0.767 0.00 0.00 +0.426 C ATOM 11 F LIG 1 5.981 -4.451 0.299 0.00 0.00 -0.167 F ATOM 12 F LIG 1 5.798 -3.854 -1.793 0.00 0.00 -0.167 F ATOM 13 F LIG 1 4.920 -5.731 -1.108 0.00 0.00 -0.167 F ENDBRANCH 9 10 BRANCH 9 14 ATOM 14 O LIG 1 2.991 -3.825 -1.574 0.00 0.00 -0.214 OA ATOM 15 H LIG 1 3.442 -3.367 -2.300 0.00 0.00 +0.000 HD ENDBRANCH 9 14 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 5273 REMARK Name = DCSD005847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.981 -2.130 4.757 0.00 0.00 +0.176 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.003 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.015 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.072 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.247 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ENDBRANCH 1 4 BRANCH 1 8 ATOM 8 C LIG 1 0.392 -1.297 5.892 0.00 0.00 +0.447 C ATOM 9 N LIG 1 -0.851 -1.530 6.198 0.00 0.00 +0.211 NA BRANCH 8 10 ATOM 10 N LIG 1 1.230 -0.365 6.458 0.00 0.00 +0.216 N ATOM 11 H LIG 1 0.912 0.230 7.216 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.184 -0.237 6.139 0.00 0.00 +0.000 HD ENDBRANCH 8 10 BRANCH 9 13 ATOM 13 O LIG 1 -1.258 -0.683 7.233 0.00 0.00 -0.011 OA ATOM 14 H LIG 1 -2.182 -0.958 7.358 0.00 0.00 +0.000 HD ENDBRANCH 9 13 ENDBRANCH 1 8 TORSDOF 4 ENDMDL MODEL 5274 REMARK Name = DCSD005848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.435 -1.748 -0.025 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -3.119 -2.131 -0.285 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -2.861 -3.215 -1.124 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -3.918 -3.916 -1.703 0.00 0.00 +0.075 A ATOM 5 C LIG 1 -5.234 -3.534 -1.443 0.00 0.00 +0.290 A ATOM 6 C LIG 1 -5.493 -2.449 -0.604 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -6.311 -4.248 -2.032 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -6.057 -5.220 -2.784 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -7.487 -3.887 -1.785 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 -2.004 -1.391 0.326 0.00 0.00 +0.049 C ATOM 11 C LIG 1 -1.054 -0.727 -0.354 0.00 0.00 +0.271 C BRANCH 11 12 ATOM 12 O LIG 1 -1.040 -0.659 -1.732 0.00 0.00 -0.280 OA ATOM 13 H LIG 1 -0.284 -0.141 -2.026 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 0.004 -0.022 0.421 0.00 0.00 +0.381 C ATOM 15 O LIG 1 0.077 0.002 1.641 0.00 0.00 -0.241 OA BRANCH 14 16 ATOM 16 O LIG 1 0.860 0.581 -0.449 0.00 0.00 -0.443 OA BRANCH 16 17 ATOM 17 C LIG 1 1.940 1.305 0.149 0.00 0.00 +0.209 C ATOM 18 C LIG 1 2.793 1.910 -0.946 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 14 ENDBRANCH 2 10 TORSDOF 6 ENDMDL MODEL 5275 REMARK Name = DCSD005849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.878 0.504 -4.186 0.00 0.00 +0.046 A ATOM 2 C LIG 1 4.907 -0.197 -3.591 0.00 0.00 +0.142 A ATOM 3 CL LIG 1 4.758 -0.915 -2.035 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 6.114 -0.387 -4.163 0.00 0.00 -0.183 NA ATOM 5 C LIG 1 6.256 0.164 -5.384 0.00 0.00 +0.322 A ATOM 6 N LIG 1 5.334 0.867 -6.068 0.00 0.00 -0.183 NA ATOM 7 C LIG 1 4.151 1.018 -5.437 0.00 0.00 +0.142 A ATOM 8 CL LIG 1 2.997 1.920 -6.338 0.00 0.00 -0.061 Cl ENDROOT BRANCH 5 9 ATOM 9 O LIG 1 7.474 -0.013 -5.999 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 7.625 0.564 -7.287 0.00 0.00 +0.256 C ENDBRANCH 5 9 BRANCH 1 11 ATOM 11 C LIG 1 2.542 0.694 -3.513 0.00 0.00 +0.141 C BRANCH 11 12 ATOM 12 C LIG 1 1.680 -0.545 -3.554 0.00 0.00 +0.322 C ATOM 13 O LIG 1 2.004 -1.619 -4.043 0.00 0.00 -0.250 OA BRANCH 12 14 ATOM 14 O LIG 1 0.484 -0.269 -2.955 0.00 0.00 -0.444 OA ATOM 15 C LIG 1 -0.450 -1.353 -2.913 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 5276 REMARK Name = DCSD005850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.173 -1.588 -2.096 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -1.910 -2.875 -1.663 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -2.480 -4.127 -2.113 0.00 0.00 +0.102 C ATOM 4 N LIG 1 -3.370 -4.245 -3.036 0.00 0.00 -0.034 NA ATOM 5 C LIG 1 -1.884 -5.277 -1.345 0.00 0.00 +0.054 C ATOM 6 C LIG 1 -0.886 -4.628 -0.371 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -0.992 -3.164 -0.660 0.00 0.00 -0.020 A ATOM 8 C LIG 1 -0.294 -2.134 -0.050 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -0.538 -0.821 -0.466 0.00 0.00 +0.034 A ATOM 10 BR LIG 1 0.399 0.607 0.346 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 -1.470 -0.551 -1.482 0.00 0.00 +0.007 A ENDROOT BRANCH 4 12 ATOM 12 O LIG 1 -3.671 -5.601 -3.190 0.00 0.00 -0.143 OA ATOM 13 H LIG 1 -4.339 -5.574 -3.896 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 1 ENDMDL MODEL 5277 REMARK Name = DCSD005851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.758 -0.875 -1.931 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.806 -0.062 -0.797 0.00 0.00 +0.002 A ATOM 3 C LIG 1 0.656 0.101 -0.026 0.00 0.00 +0.026 A ATOM 4 C LIG 1 0.601 0.948 1.182 0.00 0.00 +0.175 C ATOM 5 N LIG 1 -0.359 0.936 2.058 0.00 0.00 -0.154 NA ATOM 6 N LIG 1 -1.337 0.021 1.853 0.00 0.00 -0.110 N ATOM 7 H LIG 1 -2.147 0.247 2.427 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -1.745 -0.309 0.488 0.00 0.00 +0.252 C ATOM 9 C LIG 1 -0.537 -0.545 -0.372 0.00 0.00 +0.029 A ATOM 10 C LIG 1 -0.579 -1.349 -1.514 0.00 0.00 -0.000 A ATOM 11 C LIG 1 0.569 -1.514 -2.290 0.00 0.00 -0.000 A ENDROOT BRANCH 8 12 ATOM 12 O LIG 1 -2.524 0.725 -0.106 0.00 0.00 -0.329 OA ATOM 13 C LIG 1 -3.864 0.699 0.362 0.00 0.00 +0.176 C ENDBRANCH 8 12 BRANCH 4 14 ATOM 14 C LIG 1 1.690 1.924 1.455 0.00 0.00 +0.361 C ATOM 15 O LIG 1 2.675 1.642 2.096 0.00 0.00 -0.243 OA BRANCH 14 16 ATOM 16 O LIG 1 1.351 3.093 0.872 0.00 0.00 -0.440 OA ATOM 17 C LIG 1 2.309 4.142 1.046 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 4 14 TORSDOF 3 ENDMDL MODEL 5278 REMARK Name = DCSD005853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.034 A ATOM 4 BR LIG 1 4.282 -2.458 2.978 0.00 0.00 -0.049 Br ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.011 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -0.390 0.129 2.675 0.00 0.00 +0.140 C BRANCH 8 9 ATOM 9 C LIG 1 -1.482 -0.919 2.882 0.00 0.00 +0.369 C ATOM 10 O LIG 1 -2.581 -0.671 2.310 0.00 0.00 -0.245 OA ATOM 11 O LIG 1 -1.149 -1.909 3.594 0.00 0.00 -0.245 OA ENDBRANCH 8 9 ENDBRANCH 6 8 TORSDOF 2 ENDMDL MODEL 5279 REMARK Name = DCSD005854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.116 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.157 A ATOM 4 F LIG 1 3.868 -2.221 2.705 0.00 0.00 -0.203 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 7 BR LIG 1 -0.697 0.293 2.867 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.008 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 4.011 -2.210 -0.075 0.00 0.00 -0.126 N ATOM 10 H LIG 1 4.724 -2.674 0.450 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 4.005 -2.229 -1.075 0.00 0.00 +0.000 HD ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 5280 REMARK Name = DCSD005855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.257 0.165 -5.384 0.00 0.00 +0.242 A ATOM 2 N LIG 1 6.114 -0.386 -4.163 0.00 0.00 -0.201 NA ATOM 3 C LIG 1 4.907 -0.197 -3.591 0.00 0.00 +0.140 A ATOM 4 CL LIG 1 4.759 -0.913 -2.035 0.00 0.00 -0.061 Cl ATOM 5 C LIG 1 3.878 0.504 -4.186 0.00 0.00 +0.046 A ATOM 6 C LIG 1 4.151 1.019 -5.437 0.00 0.00 +0.140 A ATOM 7 CL LIG 1 2.996 1.921 -6.336 0.00 0.00 -0.061 Cl ATOM 8 N LIG 1 5.334 0.868 -6.067 0.00 0.00 -0.201 NA ENDROOT BRANCH 1 9 ATOM 9 N LIG 1 7.508 -0.014 -6.014 0.00 0.00 -0.176 N ATOM 10 H LIG 1 7.565 0.419 -6.931 0.00 0.00 +0.000 HD BRANCH 9 15 ATOM 11 C LIG 1 10.694 -1.891 -6.141 0.00 0.00 +0.022 A ATOM 12 C LIG 1 10.956 -1.936 -4.782 0.00 0.00 +0.099 A ATOM 13 N LIG 1 10.155 -1.391 -3.838 0.00 0.00 -0.241 NA ATOM 14 C LIG 1 9.039 -0.772 -4.283 0.00 0.00 +0.115 A ATOM 15 C LIG 1 8.687 -0.673 -5.620 0.00 0.00 +0.093 A ATOM 16 C LIG 1 9.536 -1.246 -6.560 0.00 0.00 +0.020 A ENDBRANCH 9 15 ENDBRANCH 1 9 BRANCH 5 17 ATOM 17 C LIG 1 2.542 0.694 -3.513 0.00 0.00 +0.141 C BRANCH 17 18 ATOM 18 C LIG 1 2.361 2.082 -2.946 0.00 0.00 +0.322 C ATOM 19 O LIG 1 3.172 2.994 -3.028 0.00 0.00 -0.250 OA BRANCH 18 20 ATOM 20 O LIG 1 1.143 2.149 -2.330 0.00 0.00 -0.444 OA ATOM 21 C LIG 1 0.820 3.412 -1.739 0.00 0.00 +0.256 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 5 17 TORSDOF 5 ENDMDL MODEL 5281 REMARK Name = DCSD005856 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.878 0.504 -4.186 0.00 0.00 +0.105 A ATOM 2 C LIG 1 4.905 -0.200 -3.591 0.00 0.00 +0.282 A ATOM 3 N LIG 1 6.112 -0.390 -4.162 0.00 0.00 -0.183 NA ATOM 4 C LIG 1 6.258 0.164 -5.381 0.00 0.00 +0.196 A ATOM 5 N LIG 1 5.337 0.870 -6.064 0.00 0.00 -0.183 NA ATOM 6 C LIG 1 4.153 1.021 -5.435 0.00 0.00 +0.282 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 4.726 -0.748 -2.348 0.00 0.00 -0.265 OA ATOM 8 H LIG 1 5.534 -1.205 -2.073 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 4 9 ATOM 9 S LIG 1 7.837 -0.062 -6.175 0.00 0.00 -0.075 S ATOM 10 C LIG 1 7.878 -1.866 -6.258 0.00 0.00 +0.077 C ENDBRANCH 4 9 BRANCH 6 11 ATOM 11 O LIG 1 3.194 1.735 -6.104 0.00 0.00 -0.265 OA ATOM 12 H LIG 1 3.541 2.027 -6.959 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 C LIG 1 2.542 0.694 -3.513 0.00 0.00 +0.146 C BRANCH 13 14 ATOM 14 C LIG 1 1.678 -0.544 -3.558 0.00 0.00 +0.322 C ATOM 15 O LIG 1 2.000 -1.616 -4.051 0.00 0.00 -0.250 OA BRANCH 14 16 ATOM 16 O LIG 1 0.482 -0.267 -2.959 0.00 0.00 -0.444 OA ATOM 17 C LIG 1 -0.454 -1.350 -2.921 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 5282 REMARK Name = DCSD005857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.315 0.867 1.065 0.00 0.00 +0.260 A ATOM 2 O LIG 1 1.791 1.708 0.134 0.00 0.00 -0.333 OA ATOM 3 N LIG 1 2.850 2.517 -0.296 0.00 0.00 -0.060 NA ATOM 4 C LIG 1 3.877 2.064 0.428 0.00 0.00 +0.181 A ATOM 5 N LIG 1 3.594 1.041 1.285 0.00 0.00 -0.191 NA ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 1.824 -0.971 2.616 0.00 0.00 +0.025 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.059 A ATOM 8 C LIG 1 0.055 -0.071 1.257 0.00 0.00 +0.025 A ATOM 9 C LIG 1 -0.795 -0.990 1.851 0.00 0.00 +0.099 A ATOM 10 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 11 C LIG 1 0.894 -1.849 3.150 0.00 0.00 +0.099 A ENDBRANCH 1 7 BRANCH 4 12 ATOM 12 C LIG 1 5.225 2.630 0.305 0.00 0.00 +0.081 C BRANCH 12 13 ATOM 13 C LIG 1 5.600 3.579 1.459 0.00 0.00 +0.122 C BRANCH 13 14 ATOM 14 C LIG 1 6.978 4.243 1.377 0.00 0.00 +0.365 C ATOM 15 O LIG 1 7.707 3.916 0.401 0.00 0.00 -0.246 OA ATOM 16 O LIG 1 7.217 5.053 2.319 0.00 0.00 -0.246 OA ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 TORSDOF 4 ENDMDL MODEL 5283 REMARK Name = DCSD005858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.144 1.678 -0.089 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.669 0.561 0.795 0.00 0.00 +0.000 C BRANCH 2 7 ATOM 3 C LIG 1 -2.313 1.863 4.123 0.00 0.00 +0.000 C ATOM 4 C LIG 1 -1.077 1.068 4.466 0.00 0.00 +0.000 C ATOM 5 I LIG 1 0.391 2.359 5.295 0.00 0.00 +0.000 I ATOM 6 C LIG 1 -0.634 0.476 3.099 0.00 0.00 +0.000 C ATOM 7 N LIG 1 -1.643 0.994 2.211 0.00 0.00 +0.000 N ATOM 8 C LIG 1 -2.569 1.756 2.816 0.00 0.00 +0.000 C ENDBRANCH 2 7 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 O LIG 1 0.177 2.013 0.309 0.00 0.00 +0.000 OA BRANCH 9 10 ATOM 10 SI LIG 1 0.822 3.501 -0.120 0.00 0.00 +0.000 Si ATOM 11 C LIG 1 0.325 3.979 -1.871 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.184 4.834 1.049 0.00 0.00 +0.000 C BRANCH 10 13 ATOM 13 C LIG 1 2.700 3.486 -0.014 0.00 0.00 +0.000 C ATOM 14 C LIG 1 3.268 4.862 -0.426 0.00 0.00 +0.000 C ATOM 15 C LIG 1 3.278 2.407 -0.957 0.00 0.00 +0.000 C ATOM 16 C LIG 1 3.149 3.175 1.431 0.00 0.00 +0.000 C ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 5284 REMARK Name = DCSD005859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.001 0.783 -0.241 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.804 1.901 -0.565 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.182 3.139 -0.910 0.00 0.00 +0.037 A ATOM 4 C LIG 1 0.790 3.174 -0.907 0.00 0.00 +0.176 A ATOM 5 O LIG 1 0.011 4.254 -1.205 0.00 0.00 -0.435 OA ATOM 6 C LIG 1 -1.310 3.706 -1.036 0.00 0.00 +0.429 C ATOM 7 O LIG 1 -1.305 2.321 -0.644 0.00 0.00 -0.435 OA ATOM 8 C LIG 1 0.032 2.071 -0.587 0.00 0.00 +0.176 A ATOM 9 C LIG 1 2.970 4.259 -1.234 0.00 0.00 +0.009 A ATOM 10 C LIG 1 4.343 4.112 -1.205 0.00 0.00 +0.075 A ATOM 11 C LIG 1 5.365 5.106 -1.495 0.00 0.00 +0.341 C ATOM 12 O LIG 1 6.570 4.477 -1.326 0.00 0.00 -0.440 OA ATOM 13 C LIG 1 6.423 3.089 -0.932 0.00 0.00 +0.236 C ATOM 14 O LIG 1 5.208 6.266 -1.821 0.00 0.00 -0.245 OA ATOM 15 C LIG 1 4.959 2.926 -0.874 0.00 0.00 +0.028 A ATOM 16 C LIG 1 4.208 1.809 -0.551 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.606 0.864 -0.251 0.00 0.00 +0.040 A ENDROOT BRANCH 9 18 ATOM 18 C LIG 1 2.401 5.546 -1.593 0.00 0.00 +0.004 A ATOM 19 C LIG 1 2.139 6.491 -0.598 0.00 0.00 +0.040 A ATOM 20 C LIG 1 1.599 7.699 -0.988 0.00 0.00 +0.176 A ATOM 21 O LIG 1 1.279 8.734 -0.164 0.00 0.00 -0.435 OA ATOM 22 C LIG 1 0.770 9.694 -1.112 0.00 0.00 +0.429 C ATOM 23 O LIG 1 0.794 9.220 -2.474 0.00 0.00 -0.435 OA ATOM 24 C LIG 1 1.322 7.977 -2.307 0.00 0.00 +0.176 A ATOM 25 C LIG 1 1.570 7.061 -3.309 0.00 0.00 +0.040 A ATOM 26 C LIG 1 2.118 5.830 -2.941 0.00 0.00 +0.003 A ENDBRANCH 9 18 TORSDOF 1 ENDMDL MODEL 5285 REMARK Name = DCSD005860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.979 -2.281 2.707 0.00 0.00 +0.169 A ATOM 2 N LIG 1 3.996 -2.139 4.046 0.00 0.00 -0.189 NA ATOM 3 C LIG 1 5.034 -2.735 4.669 0.00 0.00 +0.282 A ATOM 4 C LIG 1 6.018 -3.444 4.011 0.00 0.00 +0.104 A ATOM 5 C LIG 1 5.887 -3.515 2.639 0.00 0.00 +0.282 A ATOM 6 N LIG 1 4.876 -2.944 1.952 0.00 0.00 -0.189 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 0.634 -1.838 1.128 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.718 -2.400 1.802 0.00 0.00 +0.004 A ATOM 9 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.042 A ATOM 10 C LIG 1 2.954 -0.342 1.529 0.00 0.00 +0.037 A ATOM 11 BR LIG 1 4.503 0.734 1.766 0.00 0.00 -0.049 Br ATOM 12 C LIG 1 1.870 0.220 0.856 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.709 -0.528 0.655 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 14 ATOM 14 O LIG 1 5.081 -2.608 6.032 0.00 0.00 -0.265 OA ATOM 15 H LIG 1 4.325 -2.087 6.339 0.00 0.00 +0.000 HD ENDBRANCH 3 14 BRANCH 5 16 ATOM 16 O LIG 1 6.815 -4.200 1.900 0.00 0.00 -0.265 OA ATOM 17 H LIG 1 6.583 -4.157 0.962 0.00 0.00 +0.000 HD ENDBRANCH 5 16 BRANCH 4 18 ATOM 18 C LIG 1 7.148 -4.088 4.733 0.00 0.00 +0.146 C BRANCH 18 19 ATOM 19 C LIG 1 8.216 -3.110 5.189 0.00 0.00 +0.322 C ATOM 20 O LIG 1 8.160 -1.897 5.039 0.00 0.00 -0.250 OA BRANCH 19 21 ATOM 21 O LIG 1 9.235 -3.795 5.788 0.00 0.00 -0.444 OA ATOM 22 C LIG 1 10.317 -2.992 6.271 0.00 0.00 +0.256 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 4 18 TORSDOF 6 ENDMDL MODEL 5286 REMARK Name = DCSD005861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.976 -2.280 2.705 0.00 0.00 +0.260 A ATOM 2 O LIG 1 5.219 -1.946 2.270 0.00 0.00 -0.333 OA ATOM 3 N LIG 1 6.116 -2.656 3.078 0.00 0.00 -0.060 NA ATOM 4 C LIG 1 5.301 -3.328 3.897 0.00 0.00 +0.181 A ATOM 5 N LIG 1 3.966 -3.126 3.703 0.00 0.00 -0.191 NA ENDROOT BRANCH 1 8 ATOM 6 C LIG 1 1.767 0.391 1.348 0.00 0.00 +0.000 A ATOM 7 C LIG 1 2.808 -0.259 2.012 0.00 0.00 +0.005 A ATOM 8 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.062 A ATOM 9 C LIG 1 1.909 -2.395 1.329 0.00 0.00 +0.039 A ATOM 10 BR LIG 1 1.942 -4.295 1.274 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 0.868 -1.745 0.665 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.797 -0.352 0.675 0.00 0.00 +0.001 A ENDBRANCH 1 8 BRANCH 4 13 ATOM 13 C LIG 1 5.813 -4.226 4.938 0.00 0.00 +0.081 C BRANCH 13 14 ATOM 14 C LIG 1 6.290 -5.587 4.395 0.00 0.00 +0.122 C BRANCH 14 15 ATOM 15 C LIG 1 5.253 -6.420 3.635 0.00 0.00 +0.365 C ATOM 16 O LIG 1 5.685 -7.141 2.694 0.00 0.00 -0.246 OA ATOM 17 O LIG 1 4.069 -6.277 4.056 0.00 0.00 -0.246 OA ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 4 ENDMDL MODEL 5287 REMARK Name = DCSD005862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.281 -1.279 0.839 0.00 0.00 +0.405 C ATOM 2 O LIG 1 0.085 -2.438 0.481 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 0.320 -0.199 -0.020 0.00 0.00 -0.249 N ATOM 4 C LIG 1 0.325 1.216 0.325 0.00 0.00 +0.079 C ATOM 5 C LIG 1 1.204 1.810 -0.783 0.00 0.00 +0.022 C ATOM 6 C LIG 1 1.081 0.824 -1.961 0.00 0.00 +0.022 C ATOM 7 C LIG 1 -1.133 1.704 0.225 0.00 0.00 +0.020 C ATOM 8 C LIG 1 -1.744 1.434 -1.164 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -1.339 0.062 -1.740 0.00 0.00 +0.020 C ATOM 10 C LIG 1 0.137 -0.275 -1.458 0.00 0.00 +0.079 C ENDROOT BRANCH 1 11 ATOM 11 O LIG 1 0.484 -0.908 2.140 0.00 0.00 -0.442 OA BRANCH 11 12 ATOM 12 C LIG 1 0.458 -1.966 3.105 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -0.917 -2.630 3.062 0.00 0.00 +0.044 C ATOM 14 C LIG 1 0.711 -1.343 4.477 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.558 -2.968 2.758 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 5288 REMARK Name = DCSD005863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.001 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.089 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.001 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.007 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.035 A ATOM 9 BR LIG 1 3.633 -7.104 -0.153 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.018 A ENDROOT BRANCH 5 12 ATOM 12 N LIG 1 -0.105 0.307 -0.010 0.00 0.00 -0.128 N ATOM 13 H LIG 1 0.497 1.013 -0.383 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -1.052 0.509 0.239 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 1 ENDMDL MODEL 5289 REMARK Name = DCSD005864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.044 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.212 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.128 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 6 BR LIG 1 -0.699 0.291 2.867 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 3.920 -2.251 2.744 0.00 0.00 -0.125 N ATOM 9 H LIG 1 4.713 -2.618 2.259 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.891 -2.212 3.742 0.00 0.00 +0.000 HD ENDBRANCH 3 8 BRANCH 2 11 ATOM 11 O LIG 1 3.966 -2.186 -0.069 0.00 0.00 -0.285 OA ATOM 12 H LIG 1 3.836 -2.084 -1.025 0.00 0.00 +0.000 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5290 REMARK Name = DCSD005865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.021 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.108 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.117 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.236 NA ATOM 5 CA LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.161 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.027 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.067 0.124 -0.288 0.00 0.00 -0.126 N ATOM 8 H LIG 1 -0.933 -0.108 -0.736 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.547 0.811 -0.684 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 C LIG 1 0.987 -2.117 4.742 0.00 0.00 +0.405 C ATOM 11 OXT LIG 1 2.063 -1.792 5.369 0.00 0.00 -0.239 OA ATOM 12 O LIG 1 0.128 -2.946 5.221 0.00 0.00 -0.239 OA ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 5291 REMARK Name = DCSD005866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.198 1.505 0.139 0.00 0.00 -0.003 C ATOM 2 C LIG 1 -0.223 1.785 -0.055 0.00 0.00 -0.022 C ATOM 3 C LIG 1 -0.588 3.171 -0.489 0.00 0.00 +0.031 C ATOM 4 C LIG 1 -1.141 0.822 0.167 0.00 0.00 -0.003 C ATOM 5 C LIG 1 -0.721 -0.523 0.661 0.00 0.00 +0.019 C ATOM 6 C LIG 1 0.680 -0.810 0.142 0.00 0.00 +0.081 C ATOM 7 N LIG 1 0.860 -1.976 -0.399 0.00 0.00 -0.244 NA ATOM 8 C LIG 1 -0.401 -2.509 -0.455 0.00 0.00 +0.099 C ATOM 9 C LIG 1 -1.355 -1.724 0.056 0.00 0.00 +0.022 C ATOM 10 C LIG 1 1.691 0.260 0.234 0.00 0.00 +0.019 C ENDROOT TORSDOF 0 ENDMDL MODEL 5292 REMARK Name = DCSD005868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.198 1.505 0.139 0.00 0.00 -0.002 C ATOM 2 C LIG 1 -0.223 1.785 -0.055 0.00 0.00 -0.011 C ATOM 3 C LIG 1 -1.141 0.822 0.167 0.00 0.00 -0.002 C ATOM 4 C LIG 1 -0.721 -0.523 0.661 0.00 0.00 +0.019 C ATOM 5 C LIG 1 0.680 -0.810 0.142 0.00 0.00 +0.081 C ATOM 6 N LIG 1 0.860 -1.976 -0.399 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 -0.401 -2.509 -0.455 0.00 0.00 +0.099 C ATOM 8 C LIG 1 -1.355 -1.724 0.056 0.00 0.00 +0.022 C ATOM 9 C LIG 1 1.691 0.260 0.234 0.00 0.00 +0.019 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -0.588 3.171 -0.489 0.00 0.00 +0.094 C ATOM 11 BR LIG 1 -0.539 3.219 -2.422 0.00 0.00 -0.076 Br ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 5293 REMARK Name = DCSD005869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.097 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.096 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.025 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 6 BR LIG 1 -0.698 0.292 2.867 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.049 -2.231 -0.129 0.00 0.00 +0.389 C ATOM 9 O LIG 1 3.974 -3.469 -0.469 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 5.066 -1.494 -0.406 0.00 0.00 -0.240 OA ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 N LIG 1 3.917 -2.249 2.750 0.00 0.00 -0.128 N ATOM 12 H LIG 1 4.712 -2.618 2.269 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.883 -2.208 3.748 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 5294 REMARK Name = DCSD005870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.538 -2.122 1.856 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.022 A ATOM 3 C LIG 1 2.226 -0.567 0.034 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.147 0.007 0.707 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 1.459 -1.548 2.530 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.100 2.641 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.945 1.056 2.107 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -0.662 -0.357 3.763 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.232 C BRANCH 10 11 ATOM 11 O LIG 1 5.289 -1.823 0.496 0.00 0.00 -0.471 OA BRANCH 11 12 ATOM 12 C LIG 1 6.452 -2.270 -0.073 0.00 0.00 +0.139 A ATOM 13 C LIG 1 7.682 -1.899 0.469 0.00 0.00 +0.037 A ATOM 14 C LIG 1 8.866 -2.354 -0.112 0.00 0.00 +0.010 A ATOM 15 C LIG 1 8.819 -3.181 -1.234 0.00 0.00 +0.035 A ATOM 16 BR LIG 1 10.424 -3.799 -2.019 0.00 0.00 -0.049 Br ATOM 17 C LIG 1 7.589 -3.553 -1.776 0.00 0.00 +0.010 A ATOM 18 C LIG 1 6.405 -3.097 -1.196 0.00 0.00 +0.037 A ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 4 ENDMDL MODEL 5295 REMARK Name = DCSD005871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 5 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.001 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.007 A ATOM 7 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.035 A ATOM 8 BR LIG 1 4.686 -1.714 -1.371 0.00 0.00 -0.049 Br ATOM 9 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.006 A ATOM 10 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.001 A ATOM 11 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 0.898 -6.110 0.646 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.107 -6.816 -0.260 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -0.686 -7.875 0.183 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -0.688 -8.228 1.532 0.00 0.00 +0.139 A ATOM 16 C LIG 1 0.103 -7.522 2.439 0.00 0.00 +0.037 A ATOM 17 C LIG 1 0.896 -6.463 1.996 0.00 0.00 +0.003 A BRANCH 15 18 ATOM 18 O LIG 1 -1.461 -9.261 1.964 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 -2.245 -9.940 0.984 0.00 0.00 +0.253 C ENDBRANCH 15 18 ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 5296 REMARK Name = DCSD005874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.110 A ATOM 2 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.209 NA ATOM 3 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.257 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.209 NA ATOM 5 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.110 A ATOM 6 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.073 A ATOM 7 BR LIG 1 2.064 1.835 1.196 0.00 0.00 -0.046 Br ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 -2.636 -1.172 3.329 0.00 0.00 -0.086 N ATOM 9 H LIG 1 -2.885 -1.067 4.291 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -3.208 -1.693 2.696 0.00 0.00 +0.000 HD ENDBRANCH 3 8 TORSDOF 1 ENDMDL MODEL 5297 REMARK Name = DCSD005875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.241 NA ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.120 A ATOM 5 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.213 A ATOM 6 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.044 A ATOM 7 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.036 A ATOM 9 BR LIG 1 0.455 4.828 -1.024 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.004 A ENDROOT BRANCH 5 12 ATOM 12 O LIG 1 -2.562 -0.355 -0.261 0.00 0.00 -0.285 OA ATOM 13 H LIG 1 -1.914 -1.035 -0.022 0.00 0.00 +0.000 HD ENDBRANCH 5 12 TORSDOF 1 ENDMDL MODEL 5298 REMARK Name = DCSD005876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.001 A ATOM 2 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.018 A ATOM 3 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.089 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.018 A ATOM 5 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.018 A ATOM 6 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.089 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.018 A ATOM 8 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.001 A ATOM 9 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.001 A ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 2.468 -0.274 -0.820 0.00 0.00 -0.128 N ATOM 12 H LIG 1 3.382 -0.482 -1.159 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.079 0.642 -0.879 0.00 0.00 +0.000 HD ENDBRANCH 3 11 BRANCH 6 14 ATOM 14 N LIG 1 0.905 -6.069 0.639 0.00 0.00 -0.128 N ATOM 15 H LIG 1 -0.041 -5.875 0.888 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 1.261 -7.000 0.609 0.00 0.00 +0.000 HD ENDBRANCH 6 14 TORSDOF 2 ENDMDL MODEL 5299 REMARK Name = DCSD005879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.675 -2.292 6.008 0.00 0.00 +0.145 A ATOM 2 C LIG 1 3.509 -3.267 6.556 0.00 0.00 +0.113 A ATOM 3 C LIG 1 3.557 -3.447 7.938 0.00 0.00 +0.299 A ATOM 4 C LIG 1 2.770 -2.653 8.772 0.00 0.00 +0.104 A ATOM 5 BR LIG 1 2.789 -2.850 10.662 0.00 0.00 -0.043 Br ATOM 6 C LIG 1 1.936 -1.678 8.224 0.00 0.00 +0.016 A ATOM 7 C LIG 1 1.889 -1.498 6.842 0.00 0.00 +0.038 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 4.421 -4.453 8.456 0.00 0.00 +0.082 N ATOM 9 O LIG 1 3.975 -5.614 8.608 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 5.601 -4.145 8.743 0.00 0.00 -0.576 OA ENDBRANCH 3 8 BRANCH 1 11 ATOM 11 O LIG 1 2.628 -2.114 4.650 0.00 0.00 -0.470 OA BRANCH 11 12 ATOM 12 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.232 C BRANCH 12 16 ATOM 13 C LIG 1 1.883 -1.037 -0.113 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.957 -1.847 0.546 0.00 0.00 -0.000 A ATOM 15 C LIG 1 0.915 -1.867 1.940 0.00 0.00 -0.001 A ATOM 16 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 17 C LIG 1 2.726 -0.269 2.018 0.00 0.00 -0.001 A ATOM 18 C LIG 1 2.767 -0.248 0.623 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 5300 REMARK Name = DCSD005880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.052 1.548 1.065 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.896 2.740 1.749 0.00 0.00 -0.018 A ATOM 3 C LIG 1 -1.935 3.597 2.402 0.00 0.00 +0.052 C ATOM 4 C LIG 1 -1.082 4.717 2.946 0.00 0.00 -0.021 C ATOM 5 C LIG 1 0.222 4.557 2.670 0.00 0.00 -0.004 C ATOM 6 C LIG 1 0.368 3.323 1.918 0.00 0.00 -0.001 A ATOM 7 C LIG 1 1.505 2.725 1.405 0.00 0.00 +0.035 A ATOM 8 C LIG 1 1.358 1.521 0.711 0.00 0.00 +0.003 A ATOM 9 C LIG 1 0.090 0.937 0.543 0.00 0.00 -0.000 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -2.833 0.034 1.832 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.351 0.939 0.886 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -3.123 1.256 -0.232 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -4.376 0.669 -0.404 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -4.858 -0.236 0.542 0.00 0.00 +0.036 A ATOM 15 C LIG 1 -4.087 -0.553 1.660 0.00 0.00 +0.003 A BRANCH 14 16 ATOM 16 C LIG 1 -6.165 -0.848 0.363 0.00 0.00 +0.184 C ATOM 17 O LIG 1 -6.593 -1.667 1.200 0.00 0.00 -0.290 OA BRANCH 16 18 ATOM 18 C LIG 1 -6.994 -0.486 -0.871 0.00 0.00 +0.136 C ATOM 19 BR LIG 1 -8.726 -1.368 -0.833 0.00 0.00 -0.072 Br ENDBRANCH 16 18 ENDBRANCH 14 16 ENDBRANCH 1 11 BRANCH 7 20 ATOM 20 C LIG 1 2.826 3.312 1.568 0.00 0.00 +0.184 C ATOM 21 O LIG 1 2.957 4.550 1.639 0.00 0.00 -0.290 OA BRANCH 20 22 ATOM 22 C LIG 1 4.047 2.391 1.635 0.00 0.00 +0.136 C ATOM 23 BR LIG 1 5.416 3.131 2.799 0.00 0.00 -0.072 Br ENDBRANCH 20 22 ENDBRANCH 7 20 TORSDOF 5 ENDMDL MODEL 5301 REMARK Name = DCSD005881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.802 0.913 1.515 0.00 0.00 +0.005 C ATOM 2 C LIG 1 -0.192 -0.387 1.741 0.00 0.00 +0.042 C ATOM 3 C LIG 1 0.094 -1.218 0.721 0.00 0.00 +0.005 C ATOM 4 C LIG 1 -0.269 -0.825 -0.674 0.00 0.00 +0.019 C ATOM 5 C LIG 1 -0.226 0.694 -0.777 0.00 0.00 +0.081 C ATOM 6 N LIG 1 0.413 1.177 -1.798 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 0.995 0.077 -2.372 0.00 0.00 +0.099 C ATOM 8 C LIG 1 0.720 -1.077 -1.757 0.00 0.00 +0.022 C ATOM 9 C LIG 1 -0.844 1.488 0.302 0.00 0.00 +0.019 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 0.110 -0.843 3.100 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.132 -0.166 4.091 0.00 0.00 -0.283 OA ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 5302 REMARK Name = DCSD005882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.011 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 -0.698 0.292 2.867 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.006 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.094 C ATOM 9 BR LIG 1 5.219 -0.840 -0.822 0.00 0.00 -0.076 Br ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 5303 REMARK Name = DCSD005883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.310 0.913 0.939 0.00 0.00 +0.125 C ATOM 2 N LIG 1 0.326 -0.149 0.146 0.00 0.00 -0.242 N ATOM 3 C LIG 1 1.387 -0.811 0.891 0.00 0.00 +0.097 C ATOM 4 C LIG 1 1.208 -0.344 2.326 0.00 0.00 +0.024 C ATOM 5 C LIG 1 0.068 -0.439 -1.185 0.00 0.00 +0.405 C ATOM 6 O LIG 1 0.696 -1.264 -1.845 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 0.604 1.049 2.164 0.00 0.00 +0.028 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 -5.427 1.065 2.260 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -4.088 0.810 1.922 0.00 0.00 +0.048 A ATOM 10 S LIG 1 -2.829 1.929 1.555 0.00 0.00 -0.069 S ATOM 11 C LIG 1 -1.750 0.623 1.322 0.00 0.00 +0.106 A ATOM 12 N LIG 1 -2.243 -0.582 1.493 0.00 0.00 -0.241 NA ATOM 13 C LIG 1 -3.583 -0.491 1.837 0.00 0.00 +0.088 A ATOM 14 C LIG 1 -4.451 -1.573 2.101 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -5.785 -1.326 2.438 0.00 0.00 +0.036 A ATOM 16 BR LIG 1 -6.944 -2.778 2.791 0.00 0.00 -0.049 Br ATOM 17 C LIG 1 -6.264 -0.023 2.516 0.00 0.00 +0.007 A ENDBRANCH 1 11 BRANCH 5 18 ATOM 18 O LIG 1 -0.972 0.300 -1.682 0.00 0.00 -0.442 OA BRANCH 18 19 ATOM 19 C LIG 1 -1.311 0.065 -3.053 0.00 0.00 +0.138 C ATOM 20 C LIG 1 -0.099 0.402 -3.919 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -2.488 0.975 -3.399 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -1.703 -1.404 -3.212 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 5 18 TORSDOF 3 ENDMDL MODEL 5304 REMARK Name = DCSD005886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.020 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.122 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.019 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.346 0.107 2.648 0.00 0.00 +0.088 A ATOM 8 N LIG 1 -1.609 0.150 2.089 0.00 0.00 -0.243 NA ATOM 9 C LIG 1 -2.427 0.741 2.931 0.00 0.00 +0.089 A ATOM 10 S LIG 1 -1.745 1.271 4.414 0.00 0.00 -0.070 S ATOM 11 C LIG 1 -3.866 0.970 2.679 0.00 0.00 +0.059 C ATOM 12 C LIG 1 -0.224 0.664 3.904 0.00 0.00 +0.056 A ENDBRANCH 5 7 BRANCH 3 13 ATOM 13 S LIG 1 4.173 -2.400 2.903 0.00 0.00 +0.081 S ATOM 14 CL LIG 1 5.470 -0.841 3.187 0.00 0.00 +0.060 Cl ATOM 15 O LIG 1 3.716 -2.755 4.234 0.00 0.00 -0.153 OA ATOM 16 O LIG 1 4.863 -3.347 2.047 0.00 0.00 -0.153 OA ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 5305 REMARK Name = DCSD005888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.126 -2.484 -2.057 0.00 0.00 -0.272 NA ATOM 2 C LIG 1 1.415 -3.476 -1.012 0.00 0.00 +0.074 C ATOM 3 C LIG 1 2.013 -2.811 0.232 0.00 0.00 +0.039 C ATOM 4 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.102 C ATOM 5 C LIG 1 0.738 -0.731 -0.352 0.00 0.00 +0.039 C ATOM 6 C LIG 1 0.183 -1.465 -1.576 0.00 0.00 +0.074 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.170 N ATOM 8 H LIG 1 -0.440 -3.107 1.064 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.693 -1.633 2.483 0.00 0.00 +0.421 C ATOM 10 O LIG 1 -0.354 -0.583 3.019 0.00 0.00 -0.225 OA BRANCH 9 11 ATOM 11 O LIG 1 -1.768 -2.386 2.863 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 -2.527 -1.878 3.967 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -1.612 -1.794 5.188 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -3.675 -2.852 4.222 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -3.065 -0.498 3.593 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 16 ATOM 16 C LIG 1 0.605 -3.139 -3.256 0.00 0.00 +0.086 C BRANCH 16 17 ATOM 17 C LIG 1 0.897 -2.308 -4.501 0.00 0.00 +0.094 C BRANCH 17 19 ATOM 18 C LIG 1 0.028 -3.497 -6.730 0.00 0.00 -0.014 C ATOM 19 C LIG 1 0.418 -2.964 -5.727 0.00 0.00 -0.076 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 6 ENDMDL MODEL 5306 REMARK Name = DCSD005889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.830 0.529 0.127 0.00 0.00 +0.125 C ATOM 2 N LIG 1 0.612 0.509 1.467 0.00 0.00 -0.243 N ATOM 3 C LIG 1 -0.696 0.677 2.075 0.00 0.00 +0.155 C ATOM 4 S LIG 1 -1.832 -0.521 1.340 0.00 0.00 -0.114 S ATOM 5 C LIG 1 -1.637 0.158 -0.342 0.00 0.00 +0.084 C ATOM 6 C LIG 1 -0.026 0.263 3.403 0.00 0.00 +0.197 C ATOM 7 C LIG 1 1.311 0.360 2.613 0.00 0.00 +0.250 C ATOM 8 O LIG 1 2.487 0.268 2.876 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 -0.190 0.416 -0.757 0.00 0.00 +0.003 C ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 -0.181 1.350 4.362 0.00 0.00 -0.120 NA ATOM 11 H LIG 1 -1.096 1.721 4.510 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.578 1.546 4.979 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 1 13 ATOM 13 C LIG 1 2.228 0.613 -0.321 0.00 0.00 +0.355 C ATOM 14 O LIG 1 2.777 -0.257 -0.972 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 2.747 1.788 0.113 0.00 0.00 -0.440 OA BRANCH 15 16 ATOM 16 C LIG 1 4.113 2.019 -0.247 0.00 0.00 +0.235 C BRANCH 16 18 ATOM 17 C LIG 1 4.116 4.526 -0.313 0.00 0.00 +0.002 A ATOM 18 C LIG 1 4.546 3.348 0.298 0.00 0.00 +0.021 A ATOM 19 C LIG 1 5.378 3.405 1.416 0.00 0.00 +0.002 A ATOM 20 C LIG 1 5.780 4.641 1.923 0.00 0.00 +0.037 A ATOM 21 C LIG 1 5.351 5.819 1.312 0.00 0.00 +0.139 A ATOM 22 C LIG 1 4.519 5.761 0.194 0.00 0.00 +0.037 A BRANCH 21 23 ATOM 23 O LIG 1 5.745 7.024 1.806 0.00 0.00 -0.471 OA ATOM 24 C LIG 1 6.595 7.011 2.951 0.00 0.00 +0.253 C ENDBRANCH 21 23 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 9 25 ATOM 25 C LIG 1 -0.039 0.510 -2.256 0.00 0.00 +0.119 C ATOM 26 CL LIG 1 0.299 -1.119 -2.830 0.00 0.00 -0.109 Cl ENDBRANCH 9 25 TORSDOF 7 ENDMDL MODEL 5307 REMARK Name = DCSD005890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.981 2.208 5.257 0.00 0.00 +0.091 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.437 3.493 3.531 0.00 0.00 +0.065 A ATOM 3 C LIG 1 -2.598 2.926 3.987 0.00 0.00 +0.156 A ATOM 4 O LIG 1 -3.575 3.074 3.055 0.00 0.00 -0.357 OA ATOM 5 N LIG 1 -3.061 3.751 1.956 0.00 0.00 -0.071 NA ATOM 6 C LIG 1 -1.783 3.990 2.263 0.00 0.00 +0.198 A BRANCH 6 7 ATOM 7 C LIG 1 -0.941 4.685 1.333 0.00 0.00 +0.362 C ATOM 8 O LIG 1 -1.300 5.109 0.213 0.00 0.00 -0.243 OA BRANCH 7 9 ATOM 9 O LIG 1 0.340 4.848 1.808 0.00 0.00 -0.444 OA BRANCH 9 10 ATOM 10 C LIG 1 1.278 5.530 0.968 0.00 0.00 +0.209 C ATOM 11 C LIG 1 2.614 5.599 1.676 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.127 C BRANCH 12 13 ATOM 13 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.168 N ATOM 14 H LIG 1 -1.192 -0.214 5.395 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -1.454 -0.066 3.355 0.00 0.00 +0.421 C ATOM 16 O LIG 1 -2.114 0.261 2.374 0.00 0.00 -0.225 OA BRANCH 15 17 ATOM 17 O LIG 1 -0.220 -0.656 3.296 0.00 0.00 -0.441 OA BRANCH 17 18 ATOM 18 C LIG 1 0.299 -0.891 1.987 0.00 0.00 +0.138 C ATOM 19 C LIG 1 -0.655 -1.825 1.244 0.00 0.00 +0.044 C ATOM 20 C LIG 1 1.672 -1.541 2.146 0.00 0.00 +0.044 C ATOM 21 C LIG 1 0.421 0.450 1.264 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 8 ENDMDL MODEL 5308 REMARK Name = DCSD005892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.824 -5.715 -1.228 0.00 0.00 +0.193 C ATOM 2 N LIG 1 0.634 -4.526 -0.743 0.00 0.00 -0.077 NA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 2.363 -8.760 -0.106 0.00 0.00 +0.181 A ATOM 4 S LIG 1 2.760 -8.018 1.389 0.00 0.00 -0.038 S ATOM 5 C LIG 1 2.022 -6.571 0.838 0.00 0.00 +0.109 A ATOM 6 CL LIG 1 1.980 -5.181 1.835 0.00 0.00 -0.073 Cl ATOM 7 C LIG 1 1.530 -6.759 -0.436 0.00 0.00 +0.125 A ATOM 8 N LIG 1 1.724 -8.014 -0.979 0.00 0.00 -0.220 NA BRANCH 3 9 ATOM 9 N LIG 1 2.716 -10.056 -0.319 0.00 0.00 -0.205 N ATOM 10 H LIG 1 3.556 -10.432 0.137 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 1.978 -10.986 -1.165 0.00 0.00 +0.134 C BRANCH 11 12 ATOM 12 C LIG 1 2.738 -12.347 -1.250 0.00 0.00 +0.003 A ATOM 13 C LIG 1 2.028 -13.530 -1.460 0.00 0.00 -0.002 A ATOM 14 C LIG 1 2.707 -14.746 -1.536 0.00 0.00 -0.000 A ATOM 15 C LIG 1 4.095 -14.780 -1.403 0.00 0.00 +0.000 A ATOM 16 C LIG 1 4.804 -13.598 -1.193 0.00 0.00 -0.000 A ATOM 17 C LIG 1 4.126 -12.381 -1.117 0.00 0.00 -0.002 A ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 C LIG 1 0.581 -11.089 -0.478 0.00 0.00 +0.003 A ATOM 19 C LIG 1 0.351 -12.066 0.491 0.00 0.00 -0.002 A ATOM 20 C LIG 1 -0.898 -12.159 1.105 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -1.917 -11.274 0.751 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.687 -10.297 -0.217 0.00 0.00 -0.000 A ATOM 23 C LIG 1 -0.438 -10.205 -0.832 0.00 0.00 -0.002 A ENDBRANCH 11 18 BRANCH 11 27 ATOM 24 C LIG 1 1.819 -9.475 -5.242 0.00 0.00 +0.000 A ATOM 25 C LIG 1 2.893 -9.143 -4.417 0.00 0.00 -0.000 A ATOM 26 C LIG 1 2.944 -9.628 -3.110 0.00 0.00 -0.002 A ATOM 27 C LIG 1 1.921 -10.444 -2.628 0.00 0.00 +0.003 A ATOM 28 C LIG 1 0.847 -10.777 -3.454 0.00 0.00 -0.002 A ATOM 29 C LIG 1 0.796 -10.292 -4.761 0.00 0.00 -0.000 A ENDBRANCH 11 27 ENDBRANCH 9 11 ENDBRANCH 3 9 ENDBRANCH 1 7 BRANCH 1 30 ATOM 30 C LIG 1 0.337 -6.058 -2.612 0.00 0.00 +0.288 C ATOM 31 O LIG 1 1.089 -5.862 -3.552 0.00 0.00 -0.267 OA ATOM 32 N LIG 1 -0.937 -6.555 -2.594 0.00 0.00 -0.190 N ATOM 33 H LIG 1 -1.435 -6.670 -1.725 0.00 0.00 +0.000 HD BRANCH 32 34 ATOM 34 C LIG 1 -1.634 -6.957 -3.814 0.00 0.00 +0.201 C ATOM 35 C LIG 1 -2.892 -7.818 -3.570 0.00 0.00 +0.157 C ATOM 36 S LIG 1 -2.994 -9.370 -4.491 0.00 0.00 -0.114 S ATOM 37 C LIG 1 -4.814 -9.448 -4.375 0.00 0.00 +0.084 C ATOM 38 C LIG 1 -5.526 -8.140 -4.711 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -4.912 -6.933 -4.703 0.00 0.00 +0.125 C ATOM 40 N LIG 1 -3.622 -6.797 -4.300 0.00 0.00 -0.242 N ATOM 41 C LIG 1 -2.624 -5.889 -4.360 0.00 0.00 +0.253 C ATOM 42 O LIG 1 -2.546 -4.748 -4.751 0.00 0.00 -0.273 OA BRANCH 38 43 ATOM 43 C LIG 1 -6.978 -8.360 -5.065 0.00 0.00 +0.119 C ATOM 44 CL LIG 1 -7.038 -8.604 -6.807 0.00 0.00 -0.109 Cl ENDBRANCH 38 43 BRANCH 39 45 ATOM 45 C LIG 1 -5.590 -5.723 -5.191 0.00 0.00 +0.355 C ATOM 46 O LIG 1 -6.003 -5.599 -6.330 0.00 0.00 -0.243 OA BRANCH 45 47 ATOM 47 O LIG 1 -5.657 -4.829 -4.174 0.00 0.00 -0.440 OA BRANCH 47 48 ATOM 48 C LIG 1 -6.296 -3.590 -4.495 0.00 0.00 +0.235 C BRANCH 48 49 ATOM 49 C LIG 1 -6.296 -2.709 -3.281 0.00 0.00 +0.021 A ATOM 50 C LIG 1 -5.414 -1.631 -3.201 0.00 0.00 +0.002 A ATOM 51 C LIG 1 -5.413 -0.812 -2.072 0.00 0.00 +0.037 A ATOM 52 C LIG 1 -6.295 -1.071 -1.023 0.00 0.00 +0.139 A ATOM 53 C LIG 1 -7.177 -2.148 -1.102 0.00 0.00 +0.037 A ATOM 54 C LIG 1 -7.177 -2.968 -2.231 0.00 0.00 +0.002 A BRANCH 52 55 ATOM 55 O LIG 1 -6.296 -0.271 0.079 0.00 0.00 -0.471 OA ATOM 56 C LIG 1 -7.224 -0.592 1.114 0.00 0.00 +0.253 C ENDBRANCH 52 55 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 39 45 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 2 57 ATOM 57 O LIG 1 -0.041 -3.696 -1.649 0.00 0.00 -0.381 OA BRANCH 57 58 ATOM 58 C LIG 1 -0.206 -2.424 -1.043 0.00 0.00 +0.196 C ATOM 59 C LIG 1 -1.366 -2.302 -0.033 0.00 0.00 +0.046 C ATOM 60 C LIG 1 -1.594 -0.878 -0.583 0.00 0.00 +0.008 C ATOM 61 C LIG 1 -0.936 -1.361 -1.892 0.00 0.00 +0.046 C ENDBRANCH 57 58 ENDBRANCH 2 57 TORSDOF 16 ENDMDL MODEL 5309 REMARK Name = DCSD005893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.173 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.110 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.993 -2.087 4.691 0.00 0.00 -0.110 N ATOM 8 H LIG 1 1.956 -2.215 4.956 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 N LIG 1 0.009 -2.710 5.415 0.00 0.00 +0.006 NA ATOM 10 H LIG 1 0.192 -3.712 5.417 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 0.091 -2.408 6.385 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 5 12 ATOM 12 C LIG 1 2.874 -0.252 3.601 0.00 0.00 +0.344 C ATOM 13 O LIG 1 2.990 -0.218 4.832 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 3.880 0.053 2.726 0.00 0.00 -0.445 OA BRANCH 14 15 ATOM 15 C LIG 1 5.137 0.432 3.297 0.00 0.00 +0.209 C ATOM 16 C LIG 1 6.116 0.729 2.180 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 5 12 TORSDOF 5 ENDMDL MODEL 5310 REMARK Name = DCSD005894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.285 0.836 1.084 0.00 0.00 -0.161 N ATOM 2 H LIG 1 3.084 1.098 1.671 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.239 1.441 -0.196 0.00 0.00 +0.348 C ATOM 4 O LIG 1 1.360 1.246 -1.030 0.00 0.00 -0.248 OA ATOM 5 N LIG 1 3.344 2.290 -0.365 0.00 0.00 -0.161 N ATOM 6 H LIG 1 3.993 2.351 0.415 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.606 -0.554 2.937 0.00 0.00 +0.037 A ATOM 8 C LIG 1 1.387 -0.068 1.653 0.00 0.00 +0.078 A ATOM 9 C LIG 1 0.271 -0.486 0.938 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -0.590 -1.385 1.547 0.00 0.00 +0.100 A ATOM 11 N LIG 1 -0.411 -1.879 2.792 0.00 0.00 -0.242 NA ATOM 12 C LIG 1 0.686 -1.450 3.456 0.00 0.00 +0.100 A ENDBRANCH 1 8 BRANCH 5 13 ATOM 13 C LIG 1 3.672 3.078 -1.494 0.00 0.00 +0.078 A ATOM 14 C LIG 1 2.850 3.067 -2.615 0.00 0.00 +0.037 A ATOM 15 C LIG 1 3.216 3.857 -3.694 0.00 0.00 +0.100 A ATOM 16 N LIG 1 4.321 4.635 -3.723 0.00 0.00 -0.242 NA ATOM 17 C LIG 1 5.095 4.619 -2.615 0.00 0.00 +0.100 A ATOM 18 C LIG 1 4.818 3.866 -1.486 0.00 0.00 +0.037 A ENDBRANCH 5 13 TORSDOF 2 ENDMDL MODEL 5311 REMARK Name = DCSD005895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.215 1.164 1.805 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -0.286 1.446 3.077 0.00 0.00 -0.004 A ATOM 3 C LIG 1 -1.419 0.771 3.501 0.00 0.00 -0.024 A ATOM 4 C LIG 1 -2.111 0.878 4.824 0.00 0.00 +0.029 C ATOM 5 C LIG 1 -3.469 0.240 4.497 0.00 0.00 +0.042 C ATOM 6 C LIG 1 -3.209 -0.798 3.393 0.00 0.00 +0.174 C ATOM 7 C LIG 1 -2.043 -0.180 2.683 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -1.543 -0.475 1.425 0.00 0.00 -0.002 A ATOM 9 C LIG 1 -0.409 0.211 0.985 0.00 0.00 -0.000 A ENDROOT BRANCH 6 10 ATOM 10 O LIG 1 -4.335 -0.933 2.549 0.00 0.00 -0.218 OA ATOM 11 H LIG 1 -5.044 -1.338 3.078 0.00 0.00 +0.000 HD ENDBRANCH 6 10 TORSDOF 1 ENDMDL MODEL 5312 REMARK Name = DCSD005896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.605 -3.139 -3.256 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.126 -2.484 -2.057 0.00 0.00 -0.272 NA ATOM 3 C LIG 1 1.415 -3.476 -1.012 0.00 0.00 +0.074 C ATOM 4 C LIG 1 2.013 -2.811 0.232 0.00 0.00 +0.039 C ATOM 5 C LIG 1 1.118 -1.695 0.775 0.00 0.00 +0.102 C ATOM 6 C LIG 1 0.738 -0.731 -0.352 0.00 0.00 +0.039 C ATOM 7 C LIG 1 0.183 -1.465 -1.576 0.00 0.00 +0.074 C BRANCH 5 8 ATOM 8 N LIG 1 -0.059 -2.235 1.418 0.00 0.00 -0.170 N ATOM 9 H LIG 1 -0.894 -2.365 0.856 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.110 -2.585 2.750 0.00 0.00 +0.421 C ATOM 11 O LIG 1 0.813 -2.487 3.553 0.00 0.00 -0.225 OA BRANCH 10 12 ATOM 12 O LIG 1 -1.354 -3.062 3.053 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.554 -3.466 4.412 0.00 0.00 +0.138 C ATOM 14 C LIG 1 -0.574 -4.593 4.734 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -2.995 -3.955 4.539 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -1.314 -2.260 5.318 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 1.696 -3.844 -4.059 0.00 0.00 +0.085 C BRANCH 17 22 ATOM 18 C LIG 1 0.898 -5.796 -5.661 0.00 0.00 +0.075 A ATOM 19 C LIG 1 0.437 -5.696 -6.986 0.00 0.00 +0.199 A ATOM 20 N LIG 1 0.427 -4.434 -7.425 0.00 0.00 -0.060 NA ATOM 21 O LIG 1 0.896 -3.678 -6.357 0.00 0.00 -0.356 OA ATOM 22 C LIG 1 1.173 -4.500 -5.313 0.00 0.00 +0.157 A BRANCH 19 23 ATOM 23 N LIG 1 0.037 -6.767 -7.758 0.00 0.00 -0.120 N ATOM 24 H LIG 1 0.093 -7.690 -7.300 0.00 0.00 +0.000 HD ATOM 25 C LIG 1 -0.435 -6.777 -9.078 0.00 0.00 +0.427 C ATOM 26 O LIG 1 -0.583 -5.806 -9.810 0.00 0.00 -0.224 OA BRANCH 25 27 ATOM 27 O LIG 1 -0.721 -8.062 -9.458 0.00 0.00 -0.441 OA BRANCH 27 28 ATOM 28 C LIG 1 -1.217 -8.227 -10.792 0.00 0.00 +0.138 C ATOM 29 C LIG 1 -2.522 -7.444 -10.927 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -1.461 -9.719 -11.010 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -0.165 -7.706 -11.770 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 19 23 ENDBRANCH 17 22 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 5313 REMARK Name = DCSD005897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.410 -3.710 5.147 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -4.440 -3.868 6.533 0.00 0.00 -0.021 A ATOM 3 C LIG 1 -3.514 -3.197 7.332 0.00 0.00 -0.003 A ATOM 4 C LIG 1 -2.559 -2.367 6.745 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.077 A ATOM 6 C LIG 1 -3.454 -2.880 4.561 0.00 0.00 +0.016 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.142 N ATOM 8 H LIG 1 -0.916 -0.909 5.405 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -1.381 -1.093 3.424 0.00 0.00 +0.425 C ATOM 10 O LIG 1 -2.027 -1.524 2.477 0.00 0.00 -0.224 OA BRANCH 9 11 ATOM 11 O LIG 1 -0.326 -0.227 3.287 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 -0.001 0.164 1.952 0.00 0.00 +0.138 C ATOM 13 C LIG 1 0.372 -1.086 1.156 0.00 0.00 +0.044 C ATOM 14 C LIG 1 1.183 1.125 2.029 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -1.217 0.858 1.339 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 5 7 BRANCH 2 16 ATOM 16 C LIG 1 -5.462 -4.756 7.159 0.00 0.00 +0.047 C BRANCH 16 17 ATOM 17 C LIG 1 -6.763 -4.030 7.523 0.00 0.00 +0.114 C BRANCH 17 18 ATOM 18 N LIG 1 -7.722 -4.905 8.143 0.00 0.00 -0.131 NA ATOM 19 H LIG 1 -7.399 -5.610 8.787 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 -8.702 -4.678 8.089 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 2 16 TORSDOF 6 ENDMDL MODEL 5314 REMARK Name = DCSD005899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.881 -0.941 -1.720 0.00 0.00 -0.172 N ATOM 2 H LIG 1 2.009 -1.607 -0.970 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.996 -0.473 -2.374 0.00 0.00 +0.421 C ATOM 4 O LIG 1 3.004 0.332 -3.299 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.527 -0.530 -2.051 0.00 0.00 +0.093 C ATOM 6 C LIG 1 0.412 0.986 -1.815 0.00 0.00 +0.022 C ATOM 7 C LIG 1 -0.470 -1.245 -1.127 0.00 0.00 +0.022 C BRANCH 5 8 ATOM 8 C LIG 1 0.223 -0.829 -3.532 0.00 0.00 +0.134 C BRANCH 8 9 ATOM 9 C LIG 1 0.253 -2.275 -4.053 0.00 0.00 +0.367 C ATOM 10 O LIG 1 -0.573 -2.506 -4.983 0.00 0.00 -0.246 OA ATOM 11 O LIG 1 1.089 -3.053 -3.518 0.00 0.00 -0.246 OA ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 3 12 ATOM 12 O LIG 1 4.113 -1.046 -1.833 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 5.360 -0.652 -2.416 0.00 0.00 +0.138 C ATOM 14 C LIG 1 5.352 -1.042 -3.893 0.00 0.00 +0.044 C ATOM 15 C LIG 1 6.470 -1.391 -1.671 0.00 0.00 +0.044 C ATOM 16 C LIG 1 5.518 0.860 -2.252 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 5 ENDMDL MODEL 5315 REMARK Name = DCSD005900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.779 1.260 -2.359 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.136 1.250 -2.038 0.00 0.00 +0.057 A ATOM 3 C LIG 1 2.569 0.651 -0.855 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.645 0.060 0.006 0.00 0.00 -0.003 A ATOM 5 C LIG 1 0.287 0.069 -0.315 0.00 0.00 -0.002 A ATOM 6 C LIG 1 -0.146 0.669 -1.497 0.00 0.00 -0.003 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 3.101 1.867 -2.935 0.00 0.00 +0.284 C ATOM 8 O LIG 1 2.759 2.790 -3.696 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 4.400 1.360 -2.902 0.00 0.00 -0.087 N ATOM 10 H LIG 1 4.642 0.607 -2.268 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 N LIG 1 5.344 1.891 -3.735 0.00 0.00 -0.124 N ATOM 12 H LIG 1 5.296 1.656 -4.718 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 6.490 2.479 -3.187 0.00 0.00 +0.109 A ATOM 14 C LIG 1 7.601 2.757 -3.977 0.00 0.00 +0.125 A ATOM 15 C LIG 1 8.701 3.337 -3.367 0.00 0.00 +0.118 A ATOM 16 N LIG 1 8.761 3.650 -2.053 0.00 0.00 -0.241 NA ATOM 17 C LIG 1 7.663 3.366 -1.318 0.00 0.00 +0.100 A ATOM 18 C LIG 1 6.514 2.787 -1.831 0.00 0.00 +0.040 A BRANCH 14 19 ATOM 19 N LIG 1 7.626 2.466 -5.353 0.00 0.00 -0.125 N ATOM 20 H LIG 1 6.808 2.090 -5.791 0.00 0.00 +0.000 HD ATOM 21 H LIG 1 8.427 2.726 -5.896 0.00 0.00 +0.000 HD ENDBRANCH 14 19 ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 22 ATOM 22 C LIG 1 -0.708 -0.565 0.613 0.00 0.00 +0.123 C BRANCH 22 23 ATOM 23 N LIG 1 -0.678 -2.022 0.532 0.00 0.00 -0.239 N ATOM 24 C LIG 1 0.125 -2.795 1.377 0.00 0.00 +0.405 C ATOM 25 O LIG 1 0.863 -2.332 2.246 0.00 0.00 -0.226 OA BRANCH 23 26 ATOM 26 C LIG 1 -1.534 -2.624 -0.480 0.00 0.00 +0.133 C BRANCH 26 27 ATOM 27 C LIG 1 -2.902 -2.909 0.113 0.00 0.00 +0.204 C BRANCH 27 28 ATOM 28 O LIG 1 -2.768 -3.832 1.187 0.00 0.00 -0.218 OA ATOM 29 H LIG 1 -3.660 -3.986 1.536 0.00 0.00 +0.000 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 BRANCH 24 30 ATOM 30 O LIG 1 0.008 -4.138 1.138 0.00 0.00 -0.442 OA BRANCH 30 31 ATOM 31 C LIG 1 0.801 -4.999 1.963 0.00 0.00 +0.138 C ATOM 32 C LIG 1 2.275 -4.658 1.746 0.00 0.00 +0.044 C ATOM 33 C LIG 1 0.514 -6.438 1.536 0.00 0.00 +0.044 C ATOM 34 C LIG 1 0.400 -4.780 3.421 0.00 0.00 +0.044 C ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 22 23 ENDBRANCH 5 22 TORSDOF 11 ENDMDL MODEL 5316 REMARK Name = DCSD005901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.741 -0.418 0.687 0.00 0.00 +0.062 C ATOM 2 C LIG 1 0.302 -1.685 1.432 0.00 0.00 +0.103 C ATOM 3 N LIG 1 1.560 -2.264 1.007 0.00 0.00 -0.245 N ATOM 4 C LIG 1 2.231 -3.401 1.360 0.00 0.00 +0.405 C ATOM 5 O LIG 1 3.289 -3.763 0.853 0.00 0.00 -0.226 OA ATOM 6 C LIG 1 1.855 -1.240 0.027 0.00 0.00 +0.103 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -0.811 1.453 -2.272 0.00 0.00 +0.006 A ATOM 8 C LIG 1 -2.153 1.511 -1.896 0.00 0.00 +0.080 A ATOM 9 C LIG 1 -2.563 0.948 -0.687 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -1.631 0.328 0.145 0.00 0.00 -0.004 A ATOM 11 C LIG 1 -0.289 0.271 -0.231 0.00 0.00 -0.019 A ATOM 12 C LIG 1 0.121 0.833 -1.440 0.00 0.00 -0.004 A BRANCH 8 13 ATOM 13 C LIG 1 -3.136 2.166 -2.774 0.00 0.00 +0.388 C ATOM 14 O LIG 1 -2.731 2.679 -3.884 0.00 0.00 -0.241 OA ATOM 15 O LIG 1 -4.368 2.205 -2.403 0.00 0.00 -0.241 OA ENDBRANCH 8 13 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 O LIG 1 1.573 -4.081 2.347 0.00 0.00 -0.442 OA BRANCH 16 17 ATOM 17 C LIG 1 2.194 -5.293 2.791 0.00 0.00 +0.138 C ATOM 18 C LIG 1 2.293 -6.251 1.605 0.00 0.00 +0.044 C ATOM 19 C LIG 1 1.313 -5.886 3.888 0.00 0.00 +0.044 C ATOM 20 C LIG 1 3.581 -4.957 3.337 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 4 ENDMDL MODEL 5317 REMARK Name = DCSD005902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.715 0.048 -3.745 0.00 0.00 +0.414 C ATOM 2 N LIG 1 2.613 1.055 -4.124 0.00 0.00 +0.035 N ATOM 3 H LIG 1 3.058 0.954 -5.036 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 2.991 2.228 -3.382 0.00 0.00 +0.504 C ATOM 5 O LIG 1 2.553 2.505 -2.273 0.00 0.00 -0.206 OA ENDROOT BRANCH 1 8 ATOM 6 C LIG 1 0.534 -0.769 -0.625 0.00 0.00 +0.097 C ATOM 7 C LIG 1 1.786 -0.102 -1.214 0.00 0.00 +0.175 C ATOM 8 N LIG 1 1.060 0.102 -2.517 0.00 0.00 -0.196 N ATOM 9 C LIG 1 0.089 -0.966 -2.083 0.00 0.00 +0.175 C BRANCH 6 14 ATOM 10 C LIG 1 0.010 -4.231 0.919 0.00 0.00 +0.006 A ATOM 11 C LIG 1 1.078 -4.304 1.813 0.00 0.00 +0.080 A ATOM 12 C LIG 1 1.970 -3.238 1.923 0.00 0.00 +0.006 A ATOM 13 C LIG 1 1.794 -2.098 1.138 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.726 -2.025 0.243 0.00 0.00 -0.016 A ATOM 15 C LIG 1 -0.166 -3.092 0.134 0.00 0.00 -0.004 A BRANCH 11 16 ATOM 16 C LIG 1 1.262 -5.506 2.643 0.00 0.00 +0.388 C ATOM 17 O LIG 1 0.424 -6.476 2.523 0.00 0.00 -0.241 OA ATOM 18 O LIG 1 2.257 -5.548 3.460 0.00 0.00 -0.241 OA ENDBRANCH 11 16 ENDBRANCH 6 14 ENDBRANCH 1 8 BRANCH 1 19 ATOM 19 N LIG 1 1.456 -1.039 -4.594 0.00 0.00 +0.035 N ATOM 20 H LIG 1 0.791 -1.733 -4.250 0.00 0.00 +0.000 HD ATOM 21 C LIG 1 2.010 -1.302 -5.894 0.00 0.00 +0.504 C ATOM 22 O LIG 1 2.820 -0.573 -6.451 0.00 0.00 -0.206 OA BRANCH 21 23 ATOM 23 O LIG 1 1.508 -2.464 -6.401 0.00 0.00 -0.428 OA BRANCH 23 24 ATOM 24 C LIG 1 1.990 -2.834 -7.697 0.00 0.00 +0.139 C ATOM 25 C LIG 1 1.612 -1.734 -8.688 0.00 0.00 +0.044 C ATOM 26 C LIG 1 1.320 -4.153 -8.078 0.00 0.00 +0.044 C ATOM 27 C LIG 1 3.506 -3.002 -7.622 0.00 0.00 +0.044 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 1 19 BRANCH 4 28 ATOM 28 O LIG 1 3.892 2.968 -4.089 0.00 0.00 -0.428 OA BRANCH 28 29 ATOM 29 C LIG 1 4.345 4.167 -3.450 0.00 0.00 +0.139 C ATOM 30 C LIG 1 3.139 5.073 -3.207 0.00 0.00 +0.044 C ATOM 31 C LIG 1 5.342 4.840 -4.390 0.00 0.00 +0.044 C ATOM 32 C LIG 1 5.018 3.790 -2.131 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 8 ENDMDL MODEL 5318 REMARK Name = DCSD005903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.116 2.166 -2.766 0.00 0.00 +0.275 C ATOM 2 O LIG 1 -3.222 3.398 -2.679 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -3.856 1.374 -3.685 0.00 0.00 -0.097 N ATOM 4 C LIG 1 -4.786 1.919 -4.591 0.00 0.00 +0.429 C ATOM 5 O LIG 1 -5.051 3.117 -4.681 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 -1.076 0.815 -2.451 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -2.147 1.516 -1.898 0.00 0.00 +0.056 A ATOM 8 C LIG 1 -2.288 1.595 -0.512 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -1.358 0.972 0.320 0.00 0.00 -0.004 A ATOM 10 C LIG 1 -0.287 0.271 -0.233 0.00 0.00 -0.019 A ATOM 11 C LIG 1 -0.145 0.193 -1.619 0.00 0.00 -0.004 A BRANCH 10 12 ATOM 12 C LIG 1 0.741 -0.418 0.687 0.00 0.00 +0.062 C ATOM 13 C LIG 1 1.298 -1.778 0.248 0.00 0.00 +0.103 C ATOM 14 N LIG 1 1.054 -2.217 1.606 0.00 0.00 -0.245 N ATOM 15 C LIG 1 1.449 -3.339 2.279 0.00 0.00 +0.405 C ATOM 16 O LIG 1 2.172 -4.211 1.804 0.00 0.00 -0.226 OA ATOM 17 C LIG 1 0.224 -1.087 1.967 0.00 0.00 +0.103 C BRANCH 15 18 ATOM 18 O LIG 1 0.936 -3.365 3.546 0.00 0.00 -0.442 OA BRANCH 18 19 ATOM 19 C LIG 1 1.288 -4.504 4.340 0.00 0.00 +0.138 C ATOM 20 C LIG 1 0.771 -5.762 3.643 0.00 0.00 +0.044 C ATOM 21 C LIG 1 0.626 -4.336 5.705 0.00 0.00 +0.044 C ATOM 22 C LIG 1 2.809 -4.546 4.481 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 10 12 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 N LIG 1 -3.726 -0.004 -3.769 0.00 0.00 -0.135 N ATOM 24 H LIG 1 -3.031 -0.375 -4.405 0.00 0.00 +0.000 HD BRANCH 23 25 ATOM 25 C LIG 1 -4.455 -0.845 -2.916 0.00 0.00 +0.091 A ATOM 26 C LIG 1 -5.403 -0.309 -2.051 0.00 0.00 +0.039 A ATOM 27 C LIG 1 -6.097 -1.181 -1.228 0.00 0.00 +0.100 A ATOM 28 N LIG 1 -5.909 -2.520 -1.214 0.00 0.00 -0.242 NA ATOM 29 C LIG 1 -4.980 -3.004 -2.068 0.00 0.00 +0.100 A ATOM 30 C LIG 1 -4.234 -2.217 -2.931 0.00 0.00 +0.039 A ENDBRANCH 23 25 ENDBRANCH 3 23 BRANCH 4 31 ATOM 31 O LIG 1 -5.365 0.960 -5.378 0.00 0.00 -0.441 OA BRANCH 31 32 ATOM 32 C LIG 1 -6.321 1.426 -6.337 0.00 0.00 +0.138 C ATOM 33 C LIG 1 -7.465 2.111 -5.591 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -6.833 0.209 -7.105 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -5.625 2.404 -7.282 0.00 0.00 +0.044 C ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 8 ENDMDL MODEL 5319 REMARK Name = DCSD005904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 2.461 3.372 -1.035 0.00 0.00 +0.130 S ATOM 2 O LIG 1 3.407 4.031 -1.916 0.00 0.00 -0.138 OA ATOM 3 O LIG 1 1.758 4.137 -0.021 0.00 0.00 -0.138 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 3.261 2.054 -0.280 0.00 0.00 -0.061 NA ATOM 5 H LIG 1 2.873 1.744 0.620 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 C LIG 1 3.736 0.944 -1.129 0.00 0.00 +0.143 C BRANCH 6 10 ATOM 7 C LIG 1 7.143 -1.034 0.571 0.00 0.00 +0.000 A ATOM 8 C LIG 1 5.855 -1.474 0.879 0.00 0.00 -0.000 A ATOM 9 C LIG 1 4.748 -0.830 0.326 0.00 0.00 -0.003 A ATOM 10 C LIG 1 4.928 0.252 -0.535 0.00 0.00 -0.003 A ATOM 11 C LIG 1 6.216 0.691 -0.843 0.00 0.00 -0.003 A ATOM 12 C LIG 1 7.323 0.048 -0.291 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 1 13 ATOM 13 N LIG 1 1.292 2.553 -1.990 0.00 0.00 -0.061 NA ATOM 14 H LIG 1 1.661 1.899 -2.694 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 0.061 2.075 -1.332 0.00 0.00 +0.143 C BRANCH 15 16 ATOM 16 C LIG 1 -0.836 1.339 -2.284 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -0.700 -0.040 -2.445 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -1.534 -0.724 -3.330 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -2.502 -0.030 -4.054 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -2.639 1.349 -3.893 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -1.805 2.033 -3.009 0.00 0.00 -0.003 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 5320 REMARK Name = DCSD005905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.294 -1.057 0.821 0.00 0.00 -0.142 N ATOM 2 S LIG 1 -1.149 -0.127 0.661 0.00 0.00 +0.135 S ATOM 3 O LIG 1 -2.242 -1.039 0.367 0.00 0.00 -0.134 OA ATOM 4 O LIG 1 -1.242 0.783 1.788 0.00 0.00 -0.134 OA ATOM 5 N LIG 1 -0.822 0.789 -0.762 0.00 0.00 -0.142 N ATOM 6 C LIG 1 0.506 1.113 -1.209 0.00 0.00 +0.255 C ATOM 7 O LIG 1 0.727 1.723 -2.252 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 1.615 0.749 -0.265 0.00 0.00 +0.173 C ATOM 9 C LIG 1 1.567 -0.642 0.298 0.00 0.00 +0.255 C ATOM 10 O LIG 1 2.577 -1.336 0.375 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 0.182 -2.292 1.646 0.00 0.00 +0.146 C BRANCH 11 15 ATOM 12 C LIG 1 0.905 -1.517 5.804 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.390 -1.427 5.292 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -0.625 -1.679 3.941 0.00 0.00 -0.003 A ATOM 15 C LIG 1 0.435 -2.021 3.101 0.00 0.00 -0.001 A ATOM 16 C LIG 1 1.730 -2.112 3.612 0.00 0.00 -0.003 A ATOM 17 C LIG 1 1.964 -1.860 4.964 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 1 11 BRANCH 5 18 ATOM 18 C LIG 1 -2.013 1.338 -1.468 0.00 0.00 +0.146 C BRANCH 18 19 ATOM 19 C LIG 1 -2.352 2.724 -1.004 0.00 0.00 -0.001 A ATOM 20 C LIG 1 -1.790 3.830 -1.642 0.00 0.00 -0.003 A ATOM 21 C LIG 1 -2.104 5.119 -1.210 0.00 0.00 -0.000 A ATOM 22 C LIG 1 -2.981 5.302 -0.140 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -3.543 4.196 0.498 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -3.228 2.907 0.066 0.00 0.00 -0.003 A ENDBRANCH 18 19 ENDBRANCH 5 18 TORSDOF 4 ENDMDL MODEL 5321 REMARK Name = DCSD005906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.348 3.643 1.024 0.00 0.00 -0.156 N ATOM 2 H LIG 1 1.034 2.675 0.949 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.683 3.872 1.377 0.00 0.00 +0.344 C ATOM 4 O LIG 1 3.189 4.987 1.503 0.00 0.00 -0.249 OA ATOM 5 N LIG 1 3.370 2.675 1.571 0.00 0.00 -0.185 N ATOM 6 H LIG 1 2.869 1.802 1.445 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.447 4.622 0.775 0.00 0.00 +0.130 C ATOM 8 C LIG 1 0.790 6.069 0.852 0.00 0.00 +0.140 C ATOM 9 N LIG 1 -0.492 6.743 0.505 0.00 0.00 -0.165 NA ATOM 10 N LIG 1 -1.399 5.777 0.273 0.00 0.00 -0.232 N ATOM 11 C LIG 1 -2.782 6.033 -0.098 0.00 0.00 +0.155 C ATOM 12 C LIG 1 -0.840 4.493 0.433 0.00 0.00 +0.184 C BRANCH 12 13 ATOM 13 N LIG 1 -1.555 3.352 0.253 0.00 0.00 -0.106 N ATOM 14 H LIG 1 -2.518 3.422 -0.004 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -1.101 2.472 0.382 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 1 7 BRANCH 5 16 ATOM 16 C LIG 1 4.765 2.623 1.943 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 C LIG 1 4.956 2.614 3.450 0.00 0.00 +0.142 C BRANCH 17 18 ATOM 18 N LIG 1 4.337 1.471 4.066 0.00 0.00 -0.167 N ATOM 19 H LIG 1 4.894 0.624 4.171 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 3.033 1.452 4.523 0.00 0.00 +0.421 C ATOM 21 O LIG 1 2.244 2.389 4.465 0.00 0.00 -0.225 OA BRANCH 20 22 ATOM 22 O LIG 1 2.743 0.226 5.053 0.00 0.00 -0.441 OA BRANCH 22 23 ATOM 23 C LIG 1 1.416 0.066 5.567 0.00 0.00 +0.138 C ATOM 24 C LIG 1 1.204 1.079 6.692 0.00 0.00 +0.044 C ATOM 25 C LIG 1 1.298 -1.361 6.100 0.00 0.00 +0.044 C ATOM 26 C LIG 1 0.422 0.299 4.430 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 5 16 TORSDOF 7 ENDMDL MODEL 5322 REMARK Name = DCSD005907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.430 1.009 0.325 0.00 0.00 +0.144 C ATOM 2 C LIG 1 -0.930 1.422 -0.118 0.00 0.00 +0.141 C ATOM 3 N LIG 1 -1.550 0.141 -0.558 0.00 0.00 -0.165 NA ATOM 4 N LIG 1 -0.634 -0.828 -0.371 0.00 0.00 -0.232 N ATOM 5 C LIG 1 -0.860 -2.230 -0.682 0.00 0.00 +0.155 C ATOM 6 C LIG 1 0.564 -0.311 0.161 0.00 0.00 +0.185 C ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 1.307 1.926 0.801 0.00 0.00 -0.123 N ATOM 8 H LIG 1 1.028 2.886 0.852 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 2.216 1.624 1.092 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 6 10 ATOM 10 N LIG 1 1.643 -1.089 0.439 0.00 0.00 -0.106 N ATOM 11 H LIG 1 1.589 -2.071 0.260 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.463 -0.660 0.815 0.00 0.00 +0.000 HD ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 5323 REMARK Name = DCSD005908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.215 -1.673 -0.942 0.00 0.00 +0.138 A ATOM 2 N LIG 1 -0.956 -3.018 -0.990 0.00 0.00 -0.203 NA ATOM 3 C LIG 1 0.185 -3.125 -0.349 0.00 0.00 +0.285 A ATOM 4 O LIG 1 0.704 -1.957 0.119 0.00 0.00 -0.433 OA ATOM 5 C LIG 1 -0.209 -1.024 -0.270 0.00 0.00 +0.177 A ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 0.062 0.371 0.090 0.00 0.00 +0.247 C BRANCH 6 7 ATOM 7 O LIG 1 1.299 0.802 -0.485 0.00 0.00 -0.212 OA ATOM 8 H LIG 1 1.418 1.723 -0.212 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 5 6 TORSDOF 2 ENDMDL MODEL 5324 REMARK Name = DCSD005909 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.021 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.058 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.073 -2.204 -1.391 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.002 -2.779 0.585 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.388 0.132 2.674 0.00 0.00 +0.047 C BRANCH 10 11 ATOM 11 C LIG 1 -0.182 1.615 3.006 0.00 0.00 +0.114 C BRANCH 11 12 ATOM 12 N LIG 1 -1.299 2.176 3.717 0.00 0.00 -0.131 NA ATOM 13 H LIG 1 -1.773 1.617 4.408 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -1.465 3.169 3.666 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 4 ENDMDL MODEL 5325 REMARK Name = DCSD005910 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.700 -1.253 0.441 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -0.701 -1.624 0.594 0.00 0.00 +0.042 C ATOM 3 BR LIG 1 -1.072 -3.382 1.110 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 -1.686 -0.728 0.369 0.00 0.00 +0.082 C ATOM 5 C LIG 1 -1.414 0.703 -0.039 0.00 0.00 +0.293 C ATOM 6 C LIG 1 0.033 1.004 -0.171 0.00 0.00 +0.110 C ATOM 7 C LIG 1 0.762 2.077 -0.465 0.00 0.00 +0.130 C ATOM 8 N LIG 1 2.108 1.790 -0.427 0.00 0.00 -0.146 NA ATOM 9 N LIG 1 2.257 0.567 -0.109 0.00 0.00 -0.148 NA ATOM 10 C LIG 1 1.020 -0.006 0.080 0.00 0.00 +0.111 C ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 -1.924 1.536 1.069 0.00 0.00 +0.081 N ATOM 12 O LIG 1 -1.419 1.365 2.191 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 -2.834 2.340 0.812 0.00 0.00 -0.576 OA ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 5326 REMARK Name = DCSD005911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.093 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.292 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.082 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 5 BR LIG 1 1.742 -1.106 4.565 0.00 0.00 -0.049 Br ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.025 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.096 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.019 -2.215 -0.078 0.00 0.00 +0.081 N ATOM 9 O LIG 1 4.940 -2.745 0.589 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 4.036 -2.186 -1.332 0.00 0.00 -0.576 OA ENDBRANCH 2 8 BRANCH 7 11 ATOM 11 N LIG 1 -0.241 0.138 -0.168 0.00 0.00 -0.128 N ATOM 12 H LIG 1 -0.985 0.587 0.328 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -0.176 0.188 -1.164 0.00 0.00 +0.000 HD ENDBRANCH 7 11 TORSDOF 2 ENDMDL MODEL 5327 REMARK Name = DCSD005913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.266 1.155 -1.411 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.090 2.266 -0.480 0.00 0.00 +0.000 NA ATOM 3 H LIG 1 0.187 1.898 0.430 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -0.986 2.728 -0.332 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.699 1.213 -1.908 0.00 0.00 +0.000 C ATOM 6 O LIG 1 -2.518 0.312 -1.774 0.00 0.00 +0.000 OA BRANCH 5 7 ATOM 7 O LIG 1 -1.924 2.402 -2.545 0.00 0.00 +0.000 OA ATOM 8 C LIG 1 -3.236 2.573 -3.088 0.00 0.00 +0.000 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 O LIG 1 -0.095 -0.109 -0.779 0.00 0.00 +0.000 OA BRANCH 9 10 ATOM 10 SI LIG 1 1.436 -0.758 -0.545 0.00 0.00 +0.000 Si ATOM 11 C LIG 1 2.301 -0.966 -2.205 0.00 0.00 +0.000 C ATOM 12 C LIG 1 2.487 0.380 0.522 0.00 0.00 +0.000 C BRANCH 10 13 ATOM 13 C LIG 1 1.347 -2.444 0.282 0.00 0.00 +0.000 C ATOM 14 C LIG 1 2.765 -3.039 0.430 0.00 0.00 +0.000 C ATOM 15 C LIG 1 0.490 -3.410 -0.567 0.00 0.00 +0.000 C ATOM 16 C LIG 1 0.712 -2.317 1.684 0.00 0.00 +0.000 C ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 6 ENDMDL MODEL 5328 REMARK Name = DCSD005914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.113 A ATOM 2 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 -0.230 NA ATOM 3 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.145 A ATOM 4 BR LIG 1 0.063 -5.141 1.401 0.00 0.00 -0.021 Br ATOM 5 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 -0.053 S ATOM 6 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.085 A ATOM 7 BR LIG 1 0.033 0.752 -0.311 0.00 0.00 -0.040 Br ENDROOT TORSDOF 0 ENDMDL MODEL 5329 REMARK Name = DCSD005915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.847 6.348 2.877 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -2.788 6.723 1.917 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -3.653 5.769 1.380 0.00 0.00 +0.036 A ATOM 4 BR LIG 1 -4.926 6.277 0.079 0.00 0.00 -0.049 Br ATOM 5 C LIG 1 -3.577 4.442 1.802 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -2.636 4.068 2.762 0.00 0.00 +0.074 A ATOM 7 C LIG 1 -1.771 5.021 3.299 0.00 0.00 +0.017 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -2.561 2.741 3.185 0.00 0.00 -0.179 N ATOM 9 H LIG 1 -3.223 2.086 2.753 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.691 2.182 4.131 0.00 0.00 +0.245 C ATOM 11 O LIG 1 -0.822 2.759 4.777 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -1.929 0.703 4.306 0.00 0.00 +0.079 C ATOM 13 C LIG 1 -2.995 0.243 5.257 0.00 0.00 +0.010 C ATOM 14 C LIG 1 -1.547 0.050 5.601 0.00 0.00 +0.010 C ENDBRANCH 10 12 ENDBRANCH 6 8 TORSDOF 2 ENDMDL MODEL 5330 REMARK Name = DCSD005916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.028 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.059 A ATOM 3 CL LIG 1 4.250 -2.341 -0.223 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.018 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 6 BR LIG 1 1.743 -1.106 4.565 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.023 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 -0.230 0.131 -0.160 0.00 0.00 -0.179 N ATOM 10 H LIG 1 -0.996 0.535 0.392 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -0.361 0.248 -1.550 0.00 0.00 +0.246 C ATOM 12 O LIG 1 0.416 -0.157 -2.409 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 -1.633 0.961 -1.934 0.00 0.00 +0.097 C ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 5331 REMARK Name = DCSD005917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.823 -1.078 -4.948 0.00 0.00 +0.079 A ATOM 2 C LIG 1 1.813 -1.610 -3.659 0.00 0.00 +0.048 A ATOM 3 C LIG 1 1.194 -0.913 -2.621 0.00 0.00 +0.155 A ATOM 4 F LIG 1 1.191 -1.433 -1.385 0.00 0.00 -0.203 F ATOM 5 C LIG 1 0.585 0.316 -2.873 0.00 0.00 +0.076 A ATOM 6 C LIG 1 0.595 0.848 -4.162 0.00 0.00 +0.018 A ATOM 7 C LIG 1 1.214 0.151 -5.200 0.00 0.00 +0.018 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -0.033 1.015 -1.839 0.00 0.00 -0.302 N ATOM 9 C LIG 1 -1.155 1.920 -2.103 0.00 0.00 +0.113 C ATOM 10 C LIG 1 -2.067 2.026 -0.881 0.00 0.00 +0.118 C ATOM 11 N LIG 1 -1.341 2.404 0.332 0.00 0.00 -0.242 N ATOM 12 C LIG 1 0.093 2.133 0.353 0.00 0.00 +0.118 C ATOM 13 C LIG 1 -1.964 2.981 1.441 0.00 0.00 +0.405 C ATOM 14 O LIG 1 -1.383 3.292 2.479 0.00 0.00 -0.226 OA ATOM 15 C LIG 1 0.448 0.889 -0.459 0.00 0.00 +0.113 C BRANCH 13 16 ATOM 16 O LIG 1 -3.310 3.158 1.251 0.00 0.00 -0.442 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.029 3.738 2.344 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -3.890 2.822 3.559 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -5.493 3.852 1.923 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -3.443 5.120 2.633 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 8 BRANCH 1 23 ATOM 21 C LIG 1 3.097 -3.003 -5.938 0.00 0.00 +0.426 C ATOM 22 O LIG 1 3.259 -3.718 -4.957 0.00 0.00 -0.224 OA ATOM 23 N LIG 1 2.442 -1.775 -5.986 0.00 0.00 -0.142 N ATOM 24 H LIG 1 2.410 -1.324 -6.906 0.00 0.00 +0.000 HD BRANCH 21 25 ATOM 25 O LIG 1 3.559 -3.319 -7.189 0.00 0.00 -0.428 OA BRANCH 25 26 ATOM 26 C LIG 1 4.261 -4.562 -7.304 0.00 0.00 +0.237 C BRANCH 26 30 ATOM 27 C LIG 1 5.497 -5.097 -11.378 0.00 0.00 +0.000 A ATOM 28 C LIG 1 6.336 -4.445 -10.474 0.00 0.00 -0.000 A ATOM 29 C LIG 1 5.934 -4.271 -9.150 0.00 0.00 -0.001 A ATOM 30 C LIG 1 4.693 -4.749 -8.729 0.00 0.00 +0.021 A ATOM 31 C LIG 1 3.854 -5.402 -9.633 0.00 0.00 -0.001 A ATOM 32 C LIG 1 4.256 -5.575 -10.957 0.00 0.00 -0.000 A ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 1 23 TORSDOF 7 ENDMDL MODEL 5332 REMARK Name = DCSD005918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.132 -4.298 -1.967 0.00 0.00 +0.005 A ATOM 2 C LIG 1 0.597 -5.175 -0.987 0.00 0.00 +0.045 A ATOM 3 C LIG 1 0.950 -4.690 0.272 0.00 0.00 +0.042 A ATOM 4 C LIG 1 0.838 -3.328 0.552 0.00 0.00 +0.155 A ATOM 5 C LIG 1 0.373 -2.451 -0.428 0.00 0.00 +0.099 A ATOM 6 C LIG 1 0.020 -2.936 -1.687 0.00 0.00 +0.021 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 0.257 -1.098 -0.170 0.00 0.00 -0.284 N ATOM 8 C LIG 1 0.592 -0.448 1.109 0.00 0.00 +0.096 C ATOM 9 C LIG 1 0.244 0.960 0.708 0.00 0.00 +0.079 C ATOM 10 N LIG 1 -0.185 1.062 -0.514 0.00 0.00 -0.228 NA ATOM 11 C LIG 1 0.391 2.104 1.647 0.00 0.00 +0.054 C ATOM 12 C LIG 1 -0.159 -0.222 -1.008 0.00 0.00 +0.183 C ENDBRANCH 5 7 BRANCH 2 13 ATOM 13 C LIG 1 0.713 -6.595 -1.279 0.00 0.00 +0.234 C ATOM 14 O LIG 1 1.118 -7.421 -0.456 0.00 0.00 -0.283 OA ENDBRANCH 2 13 BRANCH 4 15 ATOM 15 O LIG 1 1.191 -2.885 1.793 0.00 0.00 -0.470 OA ATOM 16 C LIG 1 1.654 -3.862 2.721 0.00 0.00 +0.253 C ENDBRANCH 4 15 TORSDOF 3 ENDMDL MODEL 5333 REMARK Name = DCSD005920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.032 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.155 A ATOM 3 F LIG 1 3.953 -2.179 -0.050 0.00 0.00 -0.203 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.101 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 7 BR LIG 1 -0.699 0.291 2.866 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.009 A ENDROOT BRANCH 4 9 ATOM 9 N LIG 1 3.913 -2.247 2.725 0.00 0.00 -0.177 N ATOM 10 H LIG 1 4.679 -2.653 2.175 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 4.041 -2.364 4.115 0.00 0.00 +0.246 C ATOM 12 O LIG 1 3.260 -1.964 4.973 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 5.312 -3.078 4.502 0.00 0.00 +0.097 C ENDBRANCH 4 9 TORSDOF 1 ENDMDL MODEL 5334 REMARK Name = DCSD005921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.942 -0.931 0.003 0.00 0.00 +0.025 A ATOM 2 C LIG 1 2.874 -1.553 -0.802 0.00 0.00 +0.122 A ATOM 3 N LIG 1 2.688 -1.750 -2.124 0.00 0.00 -0.145 NA ATOM 4 N LIG 1 1.534 -1.321 -2.702 0.00 0.00 -0.130 NA ATOM 5 C LIG 1 0.604 -0.709 -1.938 0.00 0.00 +0.191 A ATOM 6 C LIG 1 0.767 -0.494 -0.585 0.00 0.00 +0.041 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.597 -0.264 -2.539 0.00 0.00 -0.105 N ATOM 8 H LIG 1 -0.753 -0.452 -3.506 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -1.303 0.145 -1.964 0.00 0.00 +0.000 HD ENDBRANCH 5 7 TORSDOF 1 ENDMDL MODEL 5335 REMARK Name = DCSD005922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.531 2.345 -2.414 0.00 0.00 +0.005 A ATOM 2 C LIG 1 1.242 1.660 -1.429 0.00 0.00 +0.015 A ATOM 3 C LIG 1 2.275 2.299 -0.742 0.00 0.00 +0.005 A ATOM 4 C LIG 1 2.596 3.623 -1.041 0.00 0.00 +0.075 A ATOM 5 C LIG 1 1.884 4.309 -2.026 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.852 3.669 -2.713 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 2.211 5.657 -2.329 0.00 0.00 +0.081 N ATOM 8 O LIG 1 3.143 6.213 -1.700 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 1.559 6.255 -3.219 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 0.893 0.220 -1.105 0.00 0.00 +0.243 C BRANCH 10 11 ATOM 11 C LIG 1 -0.136 0.048 0.045 0.00 0.00 +0.281 C ATOM 12 C LIG 1 -1.267 1.081 0.009 0.00 0.00 +0.087 C ATOM 13 C LIG 1 0.476 -0.038 1.446 0.00 0.00 +0.087 C BRANCH 11 14 ATOM 14 N LIG 1 -0.800 -1.273 -0.193 0.00 0.00 +0.049 N ATOM 15 O LIG 1 -1.798 -1.265 -0.915 0.00 0.00 +0.035 OA ATOM 16 O LIG 1 -0.303 -2.252 0.368 0.00 0.00 -0.581 OA ENDBRANCH 11 14 ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 O LIG 1 2.113 -0.471 -0.814 0.00 0.00 -0.211 OA ATOM 18 H LIG 1 1.864 -1.384 -0.611 0.00 0.00 +0.000 HD ENDBRANCH 10 17 ENDBRANCH 2 10 TORSDOF 5 ENDMDL MODEL 5336 REMARK Name = DCSD005923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.040 -2.225 -0.090 0.00 0.00 +0.070 A ATOM 2 C LIG 1 4.101 -2.245 -1.483 0.00 0.00 +0.293 A ATOM 3 C LIG 1 5.195 -2.826 -2.125 0.00 0.00 +0.112 A ATOM 4 C LIG 1 6.226 -3.389 -1.373 0.00 0.00 +0.145 A ATOM 5 C LIG 1 6.165 -3.370 0.020 0.00 0.00 +0.037 A ATOM 6 C LIG 1 5.071 -2.788 0.662 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 2.954 -0.280 0.956 0.00 0.00 +0.003 A ATOM 8 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.006 A ATOM 9 C LIG 1 1.810 -2.408 0.934 0.00 0.00 +0.003 A ATOM 10 C LIG 1 0.731 -1.835 1.607 0.00 0.00 +0.037 A ATOM 11 C LIG 1 0.764 -0.485 1.955 0.00 0.00 +0.139 A ATOM 12 C LIG 1 1.875 0.293 1.629 0.00 0.00 +0.037 A BRANCH 11 13 ATOM 13 O LIG 1 -0.289 0.075 2.613 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.393 -0.777 2.915 0.00 0.00 +0.253 C ENDBRANCH 11 13 ENDBRANCH 1 8 BRANCH 2 15 ATOM 15 N LIG 1 3.067 -1.679 -2.283 0.00 0.00 +0.081 N ATOM 16 O LIG 1 3.150 -0.473 -2.611 0.00 0.00 +0.042 OA ATOM 17 O LIG 1 2.108 -2.405 -2.631 0.00 0.00 -0.576 OA ENDBRANCH 2 15 BRANCH 4 18 ATOM 18 O LIG 1 7.294 -3.956 -1.999 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 8.313 -4.512 -1.170 0.00 0.00 +0.253 C ENDBRANCH 4 18 TORSDOF 4 ENDMDL MODEL 5337 REMARK Name = DCSD005924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.946 0.470 -0.260 0.00 0.00 +0.010 A ATOM 2 C LIG 1 -2.101 -0.313 -0.336 0.00 0.00 +0.110 A ATOM 3 C LIG 1 -3.279 0.351 -0.675 0.00 0.00 +0.151 A ATOM 4 O LIG 1 -4.508 -0.224 -0.801 0.00 0.00 -0.458 OA ATOM 5 C LIG 1 -5.374 0.766 -1.140 0.00 0.00 +0.123 A ATOM 6 C LIG 1 -6.774 0.364 -1.331 0.00 0.00 +0.072 C ATOM 7 C LIG 1 -4.721 1.973 -1.234 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -3.357 1.716 -0.933 0.00 0.00 +0.044 A ATOM 9 C LIG 1 -2.183 2.484 -0.852 0.00 0.00 +0.038 A ATOM 10 BR LIG 1 -2.191 4.343 -1.188 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 -0.983 1.843 -0.513 0.00 0.00 +0.007 A ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -2.069 -1.738 -0.071 0.00 0.00 +0.344 C ATOM 13 O LIG 1 -3.057 -2.487 -0.121 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 -0.806 -2.167 0.244 0.00 0.00 -0.441 OA ATOM 15 C LIG 1 -0.645 -3.562 0.527 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 2 12 TORSDOF 2 ENDMDL MODEL 5338 REMARK Name = DCSD005925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.407 -1.422 -0.314 0.00 0.00 +0.007 C ATOM 2 C LIG 1 1.615 -0.154 0.096 0.00 0.00 +0.036 C ATOM 3 BR LIG 1 3.319 0.500 0.474 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 0.464 0.710 0.246 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.769 0.395 -0.563 0.00 0.00 +0.088 C ATOM 6 N LIG 1 -1.853 1.123 0.134 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 -1.212 1.849 1.001 0.00 0.00 +0.099 C ATOM 8 C LIG 1 -0.976 -1.089 -0.679 0.00 0.00 +0.093 C ATOM 9 C LIG 1 0.233 1.671 1.139 0.00 0.00 +0.023 C ATOM 10 C LIG 1 0.066 -1.934 -0.564 0.00 0.00 +0.009 C ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -2.295 -1.649 -0.970 0.00 0.00 +0.343 C ATOM 12 O LIG 1 -2.653 -2.763 -0.616 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 -3.011 -0.736 -1.676 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 -4.336 -1.140 -2.038 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 8 11 TORSDOF 2 ENDMDL MODEL 5339 REMARK Name = DCSD005926 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.040 -2.225 -0.090 0.00 0.00 +0.017 A ATOM 2 C LIG 1 4.105 -2.229 -1.483 0.00 0.00 +0.092 A ATOM 3 C LIG 1 5.196 -2.810 -2.129 0.00 0.00 +0.055 A ATOM 4 C LIG 1 6.223 -3.387 -1.381 0.00 0.00 +0.140 A ATOM 5 C LIG 1 6.157 -3.384 0.012 0.00 0.00 +0.037 A ATOM 6 C LIG 1 5.066 -2.803 0.657 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 2.960 -0.284 0.969 0.00 0.00 +0.003 A ATOM 8 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.803 -2.405 0.921 0.00 0.00 +0.003 A ATOM 10 C LIG 1 0.725 -1.831 1.594 0.00 0.00 +0.037 A ATOM 11 C LIG 1 0.764 -0.485 1.955 0.00 0.00 +0.139 A ATOM 12 C LIG 1 1.881 0.289 1.643 0.00 0.00 +0.037 A BRANCH 11 13 ATOM 13 O LIG 1 -0.289 0.075 2.613 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.399 -0.773 2.901 0.00 0.00 +0.253 C ENDBRANCH 11 13 ENDBRANCH 1 8 BRANCH 2 15 ATOM 15 N LIG 1 3.079 -1.651 -2.267 0.00 0.00 -0.128 N ATOM 16 H LIG 1 2.320 -1.193 -1.808 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 3.182 -1.630 -3.259 0.00 0.00 +0.000 HD ENDBRANCH 2 15 BRANCH 4 18 ATOM 18 O LIG 1 7.288 -3.954 -2.011 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 8.301 -4.526 -1.186 0.00 0.00 +0.253 C ENDBRANCH 4 18 TORSDOF 4 ENDMDL MODEL 5340 REMARK Name = DCSD005927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 5 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.000 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.003 A ATOM 7 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.035 A ATOM 8 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.003 A ATOM 9 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 0.898 -6.111 0.647 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.107 -6.817 -0.260 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.686 -7.875 0.184 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -0.687 -8.228 1.533 0.00 0.00 +0.035 A ATOM 15 C LIG 1 0.104 -7.522 2.440 0.00 0.00 +0.003 A ATOM 16 C LIG 1 0.896 -6.463 1.996 0.00 0.00 +0.000 A BRANCH 14 17 ATOM 17 C LIG 1 -1.514 -9.332 1.996 0.00 0.00 +0.173 C ATOM 18 O LIG 1 -1.250 -10.057 2.957 0.00 0.00 -0.291 OA ATOM 19 C LIG 1 -2.787 -9.604 1.249 0.00 0.00 +0.077 C ENDBRANCH 14 17 ENDBRANCH 4 11 BRANCH 7 20 ATOM 20 C LIG 1 4.366 -1.990 -1.215 0.00 0.00 +0.173 C ATOM 21 O LIG 1 4.184 -1.275 -2.198 0.00 0.00 -0.291 OA ATOM 22 C LIG 1 5.646 -1.825 -0.453 0.00 0.00 +0.077 C ENDBRANCH 7 20 TORSDOF 3 ENDMDL MODEL 5341 REMARK Name = DCSD005928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.244 0.976 6.296 0.00 0.00 +0.270 C ATOM 2 O LIG 1 1.556 2.098 7.120 0.00 0.00 -0.326 OA ATOM 3 C LIG 1 0.427 2.566 7.860 0.00 0.00 +0.183 C ATOM 4 C LIG 1 -0.067 1.478 8.819 0.00 0.00 +0.214 C ATOM 5 C LIG 1 -0.381 0.189 8.058 0.00 0.00 +0.220 C ATOM 6 C LIG 1 0.775 -0.207 7.142 0.00 0.00 +0.241 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -1.255 1.901 9.482 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 -1.919 2.049 8.791 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 -0.606 -0.854 9.008 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 -0.801 -1.653 8.496 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 1.853 -0.670 7.954 0.00 0.00 -0.215 OA ATOM 12 H LIG 1 2.569 -0.913 7.347 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 0.189 1.316 5.397 0.00 0.00 -0.324 OA BRANCH 13 14 ATOM 14 C LIG 1 0.671 2.068 4.296 0.00 0.00 +0.171 C BRANCH 14 16 ATOM 15 C LIG 1 -0.857 3.637 3.090 0.00 0.00 -0.002 C ATOM 16 C LIG 1 -0.475 2.392 3.396 0.00 0.00 +0.006 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 3 17 ATOM 17 C LIG 1 0.865 3.828 8.598 0.00 0.00 +0.214 C BRANCH 17 18 ATOM 18 O LIG 1 1.315 4.774 7.645 0.00 0.00 -0.218 OA ATOM 19 H LIG 1 1.588 5.567 8.137 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 8 ENDMDL MODEL 5342 REMARK Name = DCSD005929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.512 0.285 -1.117 0.00 0.00 +0.255 C ATOM 2 C LIG 1 -0.844 -0.409 -0.992 0.00 0.00 +0.270 C ATOM 3 C LIG 1 -1.531 -0.067 0.337 0.00 0.00 +0.348 C ATOM 4 O LIG 1 -0.647 -0.343 1.429 0.00 0.00 -0.321 OA ATOM 5 C LIG 1 0.550 0.436 1.390 0.00 0.00 +0.205 C ATOM 6 C LIG 1 1.358 0.088 0.139 0.00 0.00 +0.243 C ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.798 -0.817 0.386 0.00 0.00 +0.122 NA ATOM 8 N LIG 1 -3.493 -0.615 1.393 0.00 0.00 -0.011 NA ATOM 9 N LIG 1 -4.198 -0.422 2.398 0.00 0.00 -0.328 NA ATOM 10 H LIG 1 -3.760 0.248 3.040 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 1 11 ATOM 11 O LIG 1 1.222 -0.267 -2.228 0.00 0.00 -0.444 OA BRANCH 11 12 ATOM 12 C LIG 1 1.008 0.347 -3.426 0.00 0.00 +0.318 C ATOM 13 O LIG 1 0.279 1.309 -3.629 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 1.812 -0.334 -4.492 0.00 0.00 +0.121 C ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 2 15 ATOM 15 O LIG 1 -1.658 0.024 -2.082 0.00 0.00 -0.443 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.058 -0.956 -2.944 0.00 0.00 +0.318 C ATOM 17 O LIG 1 -1.784 -2.146 -2.865 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 -2.900 -0.359 -4.031 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 5 19 ATOM 19 C LIG 1 1.331 0.141 2.667 0.00 0.00 +0.242 C BRANCH 19 20 ATOM 20 O LIG 1 0.529 0.496 3.778 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 1.088 0.292 5.012 0.00 0.00 +0.318 C ATOM 22 O LIG 1 2.203 -0.164 5.227 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 0.131 0.710 6.087 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 5 19 BRANCH 6 24 ATOM 24 O LIG 1 2.507 0.928 0.071 0.00 0.00 -0.446 OA BRANCH 24 25 ATOM 25 C LIG 1 3.600 0.387 -0.544 0.00 0.00 +0.318 C ATOM 26 O LIG 1 3.674 -0.733 -1.031 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 4.724 1.378 -0.543 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 10 ENDMDL MODEL 5343 REMARK Name = DCSD005931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.076 0.482 1.512 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -0.203 -1.034 1.252 0.00 0.00 +0.328 C ATOM 3 O LIG 1 0.600 -1.436 0.134 0.00 0.00 -0.323 OA ATOM 4 C LIG 1 0.267 -0.767 -1.085 0.00 0.00 +0.205 C ATOM 5 C LIG 1 0.513 0.737 -0.933 0.00 0.00 +0.241 C ATOM 6 C LIG 1 -0.297 1.305 0.237 0.00 0.00 +0.235 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 1.415 1.816 2.988 0.00 0.00 +0.242 C ATOM 8 O LIG 1 0.563 2.588 3.413 0.00 0.00 -0.273 OA ATOM 9 N LIG 1 1.215 0.788 2.088 0.00 0.00 -0.198 N ATOM 10 H LIG 1 2.012 0.220 1.818 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 2.826 1.949 3.454 0.00 0.00 +0.096 C ENDBRANCH 1 9 BRANCH 2 12 ATOM 12 N LIG 1 -1.631 -1.395 1.196 0.00 0.00 +0.120 NA ATOM 13 N LIG 1 -1.865 -2.604 1.054 0.00 0.00 -0.011 NA ATOM 14 N LIG 1 -2.112 -3.814 0.911 0.00 0.00 -0.328 NA ATOM 15 H LIG 1 -1.252 -4.369 0.856 0.00 0.00 +0.000 HD ENDBRANCH 2 12 BRANCH 4 16 ATOM 16 C LIG 1 1.132 -1.370 -2.188 0.00 0.00 +0.242 C BRANCH 16 17 ATOM 17 O LIG 1 0.861 -2.758 -2.264 0.00 0.00 -0.446 OA BRANCH 17 18 ATOM 18 C LIG 1 1.561 -3.456 -3.213 0.00 0.00 +0.318 C ATOM 19 O LIG 1 2.387 -2.985 -3.984 0.00 0.00 -0.250 OA ATOM 20 C LIG 1 1.174 -4.903 -3.179 0.00 0.00 +0.121 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 BRANCH 5 21 ATOM 21 O LIG 1 0.172 1.415 -2.136 0.00 0.00 -0.446 OA BRANCH 21 22 ATOM 22 C LIG 1 0.892 2.545 -2.405 0.00 0.00 +0.318 C ATOM 23 O LIG 1 1.786 3.012 -1.713 0.00 0.00 -0.250 OA ATOM 24 C LIG 1 0.428 3.149 -3.696 0.00 0.00 +0.121 C ENDBRANCH 21 22 ENDBRANCH 5 21 BRANCH 6 25 ATOM 25 O LIG 1 -1.691 1.277 -0.077 0.00 0.00 -0.446 OA BRANCH 25 26 ATOM 26 C LIG 1 -2.441 2.268 0.486 0.00 0.00 +0.318 C ATOM 27 O LIG 1 -2.032 3.158 1.219 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 -3.872 2.113 0.071 0.00 0.00 +0.121 C ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 9 ENDMDL MODEL 5344 REMARK Name = DCSD005932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.207 C ATOM 2 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.336 OA ATOM 3 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.203 C ATOM 4 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.243 C ATOM 5 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.254 C ATOM 6 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.249 C ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.094 S BRANCH 7 8 ATOM 8 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.136 C BRANCH 8 10 ATOM 9 C LIG 1 1.192 1.660 -6.264 0.00 0.00 -0.013 C ATOM 10 C LIG 1 0.964 1.655 -5.085 0.00 0.00 -0.066 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 11 ATOM 11 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.242 C BRANCH 11 12 ATOM 12 O LIG 1 -2.751 2.577 -0.906 0.00 0.00 -0.446 OA BRANCH 12 13 ATOM 13 C LIG 1 -4.024 3.015 -1.162 0.00 0.00 +0.318 C ATOM 14 O LIG 1 -5.049 2.567 -0.665 0.00 0.00 -0.250 OA ATOM 15 C LIG 1 -3.993 4.139 -2.152 0.00 0.00 +0.121 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 4 16 ATOM 16 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.446 OA BRANCH 16 17 ATOM 17 C LIG 1 -1.754 -0.600 3.291 0.00 0.00 +0.318 C ATOM 18 O LIG 1 -1.799 -1.788 3.003 0.00 0.00 -0.250 OA ATOM 19 C LIG 1 -2.160 -0.042 4.621 0.00 0.00 +0.121 C ENDBRANCH 16 17 ENDBRANCH 4 16 BRANCH 5 20 ATOM 20 O LIG 1 1.281 0.759 1.825 0.00 0.00 -0.444 OA BRANCH 20 21 ATOM 21 C LIG 1 1.941 0.454 2.981 0.00 0.00 +0.318 C ATOM 22 O LIG 1 1.976 -0.641 3.526 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 2.637 1.674 3.504 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 5 20 BRANCH 6 24 ATOM 24 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.445 OA BRANCH 24 25 ATOM 25 C LIG 1 3.030 -1.927 0.210 0.00 0.00 +0.318 C ATOM 26 O LIG 1 2.368 -2.941 0.383 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 4.526 -1.879 0.290 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 12 ENDMDL MODEL 5345 REMARK Name = DCSD005933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.507 0.928 0.071 0.00 0.00 -0.324 OA ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 5.007 2.456 0.370 0.00 0.00 +0.256 C ATOM 3 C LIG 1 4.044 2.076 1.494 0.00 0.00 +0.268 C ATOM 4 C LIG 1 3.352 0.744 1.206 0.00 0.00 +0.281 C ATOM 5 O LIG 1 4.309 -0.278 0.935 0.00 0.00 -0.323 OA ATOM 6 C LIG 1 5.106 0.008 -0.216 0.00 0.00 +0.205 C ATOM 7 C LIG 1 5.922 1.285 0.008 0.00 0.00 +0.243 C BRANCH 3 8 ATOM 8 O LIG 1 3.064 3.107 1.612 0.00 0.00 -0.443 OA BRANCH 8 9 ATOM 9 C LIG 1 3.389 4.137 2.447 0.00 0.00 +0.318 C ATOM 10 O LIG 1 4.425 4.249 3.089 0.00 0.00 -0.250 OA ATOM 11 C LIG 1 2.274 5.138 2.472 0.00 0.00 +0.121 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 6 12 ATOM 12 C LIG 1 5.994 -1.208 -0.462 0.00 0.00 +0.242 C BRANCH 12 13 ATOM 13 O LIG 1 5.166 -2.341 -0.647 0.00 0.00 -0.446 OA BRANCH 13 14 ATOM 14 C LIG 1 5.812 -3.526 -0.880 0.00 0.00 +0.318 C ATOM 15 O LIG 1 7.024 -3.682 -0.940 0.00 0.00 -0.250 OA ATOM 16 C LIG 1 4.814 -4.631 -1.056 0.00 0.00 +0.121 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 BRANCH 2 17 ATOM 17 O LIG 1 5.820 3.550 0.798 0.00 0.00 -0.444 OA BRANCH 17 18 ATOM 18 C LIG 1 6.236 4.395 -0.190 0.00 0.00 +0.318 C ATOM 19 O LIG 1 5.979 4.298 -1.382 0.00 0.00 -0.250 OA ATOM 20 C LIG 1 7.073 5.488 0.403 0.00 0.00 +0.121 C ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 7 21 ATOM 21 O LIG 1 6.638 1.632 -1.175 0.00 0.00 -0.446 OA BRANCH 21 22 ATOM 22 C LIG 1 7.995 1.705 -1.046 0.00 0.00 +0.318 C ATOM 23 O LIG 1 8.636 1.503 -0.023 0.00 0.00 -0.250 OA ATOM 24 C LIG 1 8.611 2.077 -2.361 0.00 0.00 +0.121 C ENDBRANCH 21 22 ENDBRANCH 7 21 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 C LIG 1 1.143 0.672 0.394 0.00 0.00 +0.192 C ATOM 26 C LIG 1 0.242 1.532 -0.494 0.00 0.00 +0.192 C ATOM 27 O LIG 1 -1.130 1.227 -0.238 0.00 0.00 -0.323 OA ATOM 28 C LIG 1 -1.474 -0.123 -0.569 0.00 0.00 +0.348 C ATOM 29 C LIG 1 -0.655 -1.098 0.286 0.00 0.00 +0.269 C ATOM 30 C LIG 1 0.843 -0.811 0.184 0.00 0.00 +0.243 C BRANCH 28 31 ATOM 31 N LIG 1 -2.898 -0.445 -0.367 0.00 0.00 +0.122 NA ATOM 32 N LIG 1 -3.694 0.239 -1.027 0.00 0.00 -0.011 NA ATOM 33 N LIG 1 -4.501 0.918 -1.683 0.00 0.00 -0.328 NA ATOM 34 H LIG 1 -4.021 1.609 -2.271 0.00 0.00 +0.000 HD ENDBRANCH 28 31 BRANCH 29 35 ATOM 35 O LIG 1 -0.874 -2.435 -0.162 0.00 0.00 -0.443 OA BRANCH 35 36 ATOM 36 C LIG 1 -1.390 -3.291 0.768 0.00 0.00 +0.318 C ATOM 37 O LIG 1 -1.674 -3.016 1.926 0.00 0.00 -0.250 OA ATOM 38 C LIG 1 -1.566 -4.650 0.161 0.00 0.00 +0.121 C ENDBRANCH 35 36 ENDBRANCH 29 35 BRANCH 26 39 ATOM 39 C LIG 1 0.439 3.021 -0.224 0.00 0.00 +0.240 C BRANCH 39 40 ATOM 40 O LIG 1 -0.415 3.752 -1.085 0.00 0.00 -0.446 OA BRANCH 40 41 ATOM 41 C LIG 1 -0.360 5.116 -0.970 0.00 0.00 +0.318 C ATOM 42 O LIG 1 0.353 5.741 -0.197 0.00 0.00 -0.250 OA ATOM 43 C LIG 1 -1.311 5.754 -1.937 0.00 0.00 +0.121 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 26 39 BRANCH 30 44 ATOM 44 O LIG 1 1.534 -1.555 1.189 0.00 0.00 -0.446 OA BRANCH 44 45 ATOM 45 C LIG 1 1.940 -2.804 0.821 0.00 0.00 +0.318 C ATOM 46 O LIG 1 1.768 -3.330 -0.270 0.00 0.00 -0.250 OA ATOM 47 C LIG 1 2.646 -3.462 1.968 0.00 0.00 +0.121 C ENDBRANCH 44 45 ENDBRANCH 30 44 ENDBRANCH 1 25 TORSDOF 19 ENDMDL MODEL 5346 REMARK Name = DCSD005934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.943 2.637 3.337 0.00 0.00 -0.324 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -1.374 -1.346 4.467 0.00 0.00 +0.207 C ATOM 3 O LIG 1 -0.068 -0.783 4.329 0.00 0.00 -0.338 OA ATOM 4 C LIG 1 -0.061 0.648 4.393 0.00 0.00 +0.191 C ATOM 5 C LIG 1 -0.884 1.223 3.236 0.00 0.00 +0.192 C ATOM 6 C LIG 1 -2.309 0.671 3.289 0.00 0.00 +0.241 C ATOM 7 C LIG 1 -2.309 -0.859 3.351 0.00 0.00 +0.248 C BRANCH 4 8 ATOM 8 C LIG 1 1.395 1.096 4.367 0.00 0.00 +0.240 C BRANCH 8 9 ATOM 9 O LIG 1 2.064 0.523 5.476 0.00 0.00 -0.446 OA BRANCH 9 10 ATOM 10 C LIG 1 3.393 0.830 5.600 0.00 0.00 +0.318 C ATOM 11 O LIG 1 4.037 1.546 4.845 0.00 0.00 -0.250 OA ATOM 12 C LIG 1 3.966 0.158 6.811 0.00 0.00 +0.121 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 4 8 BRANCH 2 13 ATOM 13 S LIG 1 -1.266 -3.171 4.436 0.00 0.00 -0.094 S BRANCH 13 14 ATOM 14 C LIG 1 -0.131 -3.377 5.825 0.00 0.00 +0.136 C BRANCH 14 16 ATOM 15 C LIG 1 0.433 -5.940 6.293 0.00 0.00 -0.013 C ATOM 16 C LIG 1 0.177 -4.787 6.080 0.00 0.00 -0.066 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 6 17 ATOM 17 O LIG 1 -2.980 1.209 4.426 0.00 0.00 -0.446 OA BRANCH 17 18 ATOM 18 C LIG 1 -4.085 1.966 4.157 0.00 0.00 +0.318 C ATOM 19 O LIG 1 -4.537 2.215 3.048 0.00 0.00 -0.250 OA ATOM 20 C LIG 1 -4.684 2.461 5.438 0.00 0.00 +0.121 C ENDBRANCH 17 18 ENDBRANCH 6 17 BRANCH 7 21 ATOM 21 O LIG 1 -3.648 -1.281 3.609 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 -4.436 -1.454 2.508 0.00 0.00 +0.318 C ATOM 23 O LIG 1 -4.099 -1.281 1.344 0.00 0.00 -0.250 OA ATOM 24 C LIG 1 -5.804 -1.895 2.929 0.00 0.00 +0.121 C ENDBRANCH 21 22 ENDBRANCH 7 21 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -1.084 3.244 2.054 0.00 0.00 +0.281 C ATOM 26 O LIG 1 -2.297 3.994 2.005 0.00 0.00 -0.323 OA ATOM 27 C LIG 1 -2.363 4.997 3.020 0.00 0.00 +0.205 C ATOM 28 C LIG 1 -1.240 6.021 2.828 0.00 0.00 +0.243 C ATOM 29 C LIG 1 0.124 5.330 2.801 0.00 0.00 +0.256 C ATOM 30 C LIG 1 0.126 4.151 1.829 0.00 0.00 +0.268 C BRANCH 27 31 ATOM 31 C LIG 1 -3.746 5.635 2.932 0.00 0.00 +0.242 C BRANCH 31 32 ATOM 32 O LIG 1 -3.884 6.236 1.657 0.00 0.00 -0.446 OA BRANCH 32 33 ATOM 33 C LIG 1 -5.080 6.859 1.413 0.00 0.00 +0.318 C ATOM 34 O LIG 1 -6.020 6.936 2.193 0.00 0.00 -0.250 OA ATOM 35 C LIG 1 -5.083 7.447 0.035 0.00 0.00 +0.121 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 27 31 BRANCH 28 36 ATOM 36 O LIG 1 -1.238 6.963 3.898 0.00 0.00 -0.446 OA BRANCH 36 37 ATOM 37 C LIG 1 -1.396 8.270 3.536 0.00 0.00 +0.318 C ATOM 38 O LIG 1 -1.536 8.692 2.396 0.00 0.00 -0.250 OA ATOM 39 C LIG 1 -1.374 9.140 4.756 0.00 0.00 +0.121 C ENDBRANCH 36 37 ENDBRANCH 28 36 BRANCH 29 40 ATOM 40 O LIG 1 1.106 6.281 2.387 0.00 0.00 -0.444 OA BRANCH 40 41 ATOM 41 C LIG 1 1.679 7.010 3.388 0.00 0.00 +0.318 C ATOM 42 O LIG 1 1.430 6.921 4.583 0.00 0.00 -0.250 OA ATOM 43 C LIG 1 2.682 7.960 2.809 0.00 0.00 +0.121 C ENDBRANCH 40 41 ENDBRANCH 29 40 BRANCH 30 44 ATOM 44 O LIG 1 1.325 3.404 2.033 0.00 0.00 -0.443 OA BRANCH 44 45 ATOM 45 C LIG 1 2.404 3.810 1.301 0.00 0.00 +0.318 C ATOM 46 O LIG 1 2.430 4.738 0.504 0.00 0.00 -0.250 OA ATOM 47 C LIG 1 3.583 2.940 1.616 0.00 0.00 +0.121 C ENDBRANCH 44 45 ENDBRANCH 30 44 ENDBRANCH 1 25 TORSDOF 21 ENDMDL MODEL 5347 REMARK Name = DCSD005936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.737 0.103 -2.083 0.00 0.00 +0.167 C ATOM 2 O LIG 1 -0.522 -0.529 -1.651 0.00 0.00 -0.344 OA ATOM 3 C LIG 1 0.092 0.220 -0.596 0.00 0.00 +0.204 C ATOM 4 C LIG 1 -0.870 0.299 0.588 0.00 0.00 +0.268 C ATOM 5 O LIG 1 -0.260 0.996 1.677 0.00 0.00 -0.302 OA ATOM 6 C LIG 1 0.914 0.339 2.168 0.00 0.00 +0.260 C ATOM 7 C LIG 1 1.969 0.232 1.059 0.00 0.00 +0.188 C ATOM 8 O LIG 1 -2.060 0.974 0.158 0.00 0.00 -0.326 OA ATOM 9 C LIG 1 1.402 -0.455 -0.188 0.00 0.00 +0.209 C ATOM 10 C LIG 1 -2.696 0.245 -0.898 0.00 0.00 +0.179 C ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -3.449 -2.338 -5.153 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -3.655 -0.958 -5.163 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -3.097 -0.163 -4.162 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -2.333 -0.747 -3.152 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -2.127 -2.127 -3.142 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -2.686 -2.922 -4.143 0.00 0.00 -0.000 A ENDBRANCH 1 14 BRANCH 7 17 ATOM 17 N LIG 1 3.158 -0.439 1.532 0.00 0.00 -0.163 N ATOM 18 H LIG 1 3.053 -1.160 2.239 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 4.429 -0.156 1.076 0.00 0.00 +0.421 C ATOM 20 O LIG 1 4.716 0.683 0.229 0.00 0.00 -0.225 OA BRANCH 19 21 ATOM 21 O LIG 1 5.335 -0.957 1.714 0.00 0.00 -0.429 OA BRANCH 21 22 ATOM 22 C LIG 1 6.704 -0.771 1.338 0.00 0.00 +0.256 C BRANCH 22 23 ATOM 23 C LIG 1 7.616 -1.720 2.117 0.00 0.00 +0.238 C ATOM 24 CL LIG 1 7.485 -1.415 3.874 0.00 0.00 -0.079 Cl ATOM 25 CL LIG 1 7.182 -3.423 1.784 0.00 0.00 -0.079 Cl ATOM 26 CL LIG 1 9.313 -1.452 1.614 0.00 0.00 -0.079 Cl ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 7 17 BRANCH 9 27 ATOM 27 O LIG 1 1.138 -1.824 0.118 0.00 0.00 -0.218 OA ATOM 28 H LIG 1 1.986 -2.214 0.380 0.00 0.00 +0.000 HD ENDBRANCH 9 27 BRANCH 6 29 ATOM 29 O LIG 1 0.618 -0.954 2.695 0.00 0.00 -0.329 OA BRANCH 29 30 ATOM 30 C LIG 1 0.024 -0.864 3.981 0.00 0.00 +0.145 C BRANCH 30 31 ATOM 31 C LIG 1 -0.249 -2.271 4.497 0.00 0.00 +0.032 C BRANCH 31 32 ATOM 32 C LIG 1 -1.183 -3.039 3.563 0.00 0.00 +0.003 C BRANCH 32 33 ATOM 33 C LIG 1 -1.513 -4.450 4.057 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 -2.428 -5.227 3.110 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -2.784 -6.592 3.680 0.00 0.00 +0.000 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 TORSDOF 12 ENDMDL MODEL 5348 REMARK Name = DCSD005937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.207 C ATOM 2 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.336 OA ATOM 3 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.203 C ATOM 4 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.243 C ATOM 5 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.254 C ATOM 6 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.249 C ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.094 S BRANCH 7 8 ATOM 8 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.136 C BRANCH 8 10 ATOM 9 C LIG 1 1.192 1.660 -6.264 0.00 0.00 -0.013 C ATOM 10 C LIG 1 0.964 1.655 -5.085 0.00 0.00 -0.066 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 11 ATOM 11 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.238 C BRANCH 11 12 ATOM 12 O LIG 1 -3.322 0.368 -0.460 0.00 0.00 -0.477 OA BRANCH 12 13 ATOM 13 C LIG 1 -4.635 0.371 -0.258 0.00 0.00 +0.117 C ATOM 14 C LIG 1 -5.397 1.493 -0.886 0.00 0.00 +0.072 C ATOM 15 C LIG 1 -5.205 -0.595 0.471 0.00 0.00 +0.035 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 4 16 ATOM 16 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.446 OA BRANCH 16 17 ATOM 17 C LIG 1 -1.754 -0.600 3.291 0.00 0.00 +0.318 C ATOM 18 O LIG 1 -1.799 -1.788 3.003 0.00 0.00 -0.250 OA ATOM 19 C LIG 1 -2.160 -0.042 4.621 0.00 0.00 +0.121 C ENDBRANCH 16 17 ENDBRANCH 4 16 BRANCH 5 20 ATOM 20 O LIG 1 1.281 0.759 1.825 0.00 0.00 -0.444 OA BRANCH 20 21 ATOM 21 C LIG 1 1.941 0.454 2.981 0.00 0.00 +0.318 C ATOM 22 O LIG 1 1.976 -0.641 3.526 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 2.637 1.674 3.504 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 5 20 BRANCH 6 24 ATOM 24 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.445 OA BRANCH 24 25 ATOM 25 C LIG 1 3.030 -1.927 0.210 0.00 0.00 +0.318 C ATOM 26 O LIG 1 2.368 -2.941 0.383 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 4.526 -1.879 0.290 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 12 ENDMDL MODEL 5349 REMARK Name = DCSD005938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.512 0.285 -1.117 0.00 0.00 +0.255 C ATOM 2 C LIG 1 -0.844 -0.409 -0.992 0.00 0.00 +0.270 C ATOM 3 C LIG 1 -1.531 -0.067 0.337 0.00 0.00 +0.348 C ATOM 4 O LIG 1 -0.647 -0.343 1.429 0.00 0.00 -0.325 OA ATOM 5 C LIG 1 0.550 0.436 1.390 0.00 0.00 +0.161 C ATOM 6 C LIG 1 1.331 0.141 2.667 0.00 0.00 +0.036 C ATOM 7 C LIG 1 1.358 0.088 0.139 0.00 0.00 +0.239 C ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 -2.798 -0.817 0.386 0.00 0.00 +0.122 NA ATOM 9 N LIG 1 -3.493 -0.615 1.393 0.00 0.00 -0.011 NA ATOM 10 N LIG 1 -4.198 -0.422 2.398 0.00 0.00 -0.328 NA ATOM 11 H LIG 1 -3.760 0.248 3.040 0.00 0.00 +0.000 HD ENDBRANCH 3 8 BRANCH 1 12 ATOM 12 O LIG 1 1.222 -0.267 -2.228 0.00 0.00 -0.444 OA BRANCH 12 13 ATOM 13 C LIG 1 1.008 0.347 -3.426 0.00 0.00 +0.318 C ATOM 14 O LIG 1 0.279 1.309 -3.629 0.00 0.00 -0.250 OA ATOM 15 C LIG 1 1.812 -0.334 -4.492 0.00 0.00 +0.121 C ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 2 16 ATOM 16 O LIG 1 -1.658 0.024 -2.082 0.00 0.00 -0.443 OA BRANCH 16 17 ATOM 17 C LIG 1 -2.058 -0.956 -2.944 0.00 0.00 +0.318 C ATOM 18 O LIG 1 -1.784 -2.146 -2.865 0.00 0.00 -0.250 OA ATOM 19 C LIG 1 -2.900 -0.359 -4.031 0.00 0.00 +0.121 C ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 7 20 ATOM 20 O LIG 1 2.507 0.928 0.071 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 3.600 0.387 -0.544 0.00 0.00 +0.318 C ATOM 22 O LIG 1 3.674 -0.733 -1.031 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 4.724 1.378 -0.543 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 7 20 TORSDOF 7 ENDMDL MODEL 5350 REMARK Name = DCSD005939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.333 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.163 C ATOM 4 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.036 C ATOM 5 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.239 C ATOM 6 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 7 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.281 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.449 OA BRANCH 8 14 ATOM 9 C LIG 1 -2.782 2.295 4.124 0.00 0.00 +0.078 A ATOM 10 C LIG 1 -2.230 2.239 5.404 0.00 0.00 +0.291 A ATOM 11 C LIG 1 -0.950 1.716 5.589 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -0.222 1.249 4.495 0.00 0.00 +0.098 A ATOM 13 CL LIG 1 1.358 0.606 4.752 0.00 0.00 -0.079 Cl ATOM 14 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.152 A ATOM 15 C LIG 1 -2.054 1.828 3.030 0.00 0.00 +0.044 A BRANCH 10 16 ATOM 16 N LIG 1 -2.972 2.713 6.518 0.00 0.00 +0.081 N ATOM 17 O LIG 1 -2.457 2.653 7.661 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 -4.122 3.178 6.329 0.00 0.00 -0.576 OA ENDBRANCH 10 16 ENDBRANCH 8 14 ENDBRANCH 1 8 BRANCH 5 19 ATOM 19 O LIG 1 -0.300 -0.573 -2.098 0.00 0.00 -0.446 OA BRANCH 19 20 ATOM 20 C LIG 1 0.418 -0.897 -3.214 0.00 0.00 +0.318 C ATOM 21 O LIG 1 1.487 -0.409 -3.553 0.00 0.00 -0.250 OA ATOM 22 C LIG 1 -0.302 -1.961 -3.987 0.00 0.00 +0.121 C ENDBRANCH 19 20 ENDBRANCH 5 19 BRANCH 6 23 ATOM 23 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.444 OA BRANCH 23 24 ATOM 24 C LIG 1 3.160 1.096 -0.245 0.00 0.00 +0.318 C ATOM 25 O LIG 1 3.587 0.626 -1.291 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 3.864 2.154 0.549 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 7 27 ATOM 27 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.442 OA BRANCH 27 28 ATOM 28 C LIG 1 1.982 -2.635 1.592 0.00 0.00 +0.318 C ATOM 29 O LIG 1 1.844 -3.372 0.625 0.00 0.00 -0.250 OA ATOM 30 C LIG 1 2.898 -2.924 2.743 0.00 0.00 +0.121 C ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 9 ENDMDL MODEL 5351 REMARK Name = DCSD005940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.333 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.163 C ATOM 4 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.036 C ATOM 5 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.239 C ATOM 6 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 7 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.281 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.449 OA BRANCH 8 14 ATOM 9 C LIG 1 -2.782 2.295 4.124 0.00 0.00 +0.078 A ATOM 10 C LIG 1 -2.230 2.239 5.404 0.00 0.00 +0.291 A ATOM 11 C LIG 1 -0.950 1.716 5.589 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -0.222 1.249 4.495 0.00 0.00 +0.098 A ATOM 13 CL LIG 1 1.358 0.606 4.752 0.00 0.00 -0.079 Cl ATOM 14 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.152 A ATOM 15 C LIG 1 -2.054 1.828 3.030 0.00 0.00 +0.044 A BRANCH 10 16 ATOM 16 N LIG 1 -2.972 2.713 6.518 0.00 0.00 +0.081 N ATOM 17 O LIG 1 -2.457 2.653 7.661 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 -4.122 3.178 6.329 0.00 0.00 -0.576 OA ENDBRANCH 10 16 ENDBRANCH 8 14 ENDBRANCH 1 8 BRANCH 5 19 ATOM 19 O LIG 1 -0.300 -0.573 -2.098 0.00 0.00 -0.446 OA BRANCH 19 20 ATOM 20 C LIG 1 0.418 -0.897 -3.214 0.00 0.00 +0.318 C ATOM 21 O LIG 1 1.487 -0.409 -3.553 0.00 0.00 -0.250 OA ATOM 22 C LIG 1 -0.302 -1.961 -3.987 0.00 0.00 +0.121 C ENDBRANCH 19 20 ENDBRANCH 5 19 BRANCH 6 23 ATOM 23 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.444 OA BRANCH 23 24 ATOM 24 C LIG 1 3.160 1.096 -0.245 0.00 0.00 +0.318 C ATOM 25 O LIG 1 3.587 0.626 -1.291 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 3.864 2.154 0.549 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 7 27 ATOM 27 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.442 OA BRANCH 27 28 ATOM 28 C LIG 1 1.982 -2.635 1.592 0.00 0.00 +0.318 C ATOM 29 O LIG 1 1.844 -3.372 0.625 0.00 0.00 -0.250 OA ATOM 30 C LIG 1 2.898 -2.924 2.743 0.00 0.00 +0.121 C ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 9 ENDMDL MODEL 5352 REMARK Name = DCSD005941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.234 1.214 -0.774 0.00 0.00 +0.209 C ATOM 2 C LIG 1 -0.969 1.204 0.573 0.00 0.00 +0.314 C ATOM 3 O LIG 1 -1.451 -0.109 0.874 0.00 0.00 -0.314 OA ATOM 4 C LIG 1 -0.409 -1.085 0.970 0.00 0.00 +0.206 C ATOM 5 C LIG 1 0.354 -1.196 -0.355 0.00 0.00 +0.241 C ATOM 6 C LIG 1 0.882 0.167 -0.816 0.00 0.00 +0.237 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -0.957 1.626 -3.121 0.00 0.00 +0.284 C ATOM 8 O LIG 1 0.013 2.332 -3.398 0.00 0.00 -0.269 OA ATOM 9 N LIG 1 -1.154 1.045 -1.875 0.00 0.00 -0.194 N ATOM 10 H LIG 1 -1.998 0.505 -1.711 0.00 0.00 +0.000 HD BRANCH 7 11 ATOM 11 C LIG 1 -2.063 1.308 -4.117 0.00 0.00 +0.268 C ATOM 12 CL LIG 1 -2.152 -0.455 -4.331 0.00 0.00 -0.074 Cl ATOM 13 CL LIG 1 -1.702 2.118 -5.658 0.00 0.00 -0.074 Cl ATOM 14 CL LIG 1 -3.623 1.903 -3.494 0.00 0.00 -0.074 Cl ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 2 15 ATOM 15 O LIG 1 -2.025 2.163 0.563 0.00 0.00 -0.422 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.741 2.264 1.721 0.00 0.00 +0.319 C ATOM 17 O LIG 1 -2.559 1.616 2.743 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 -3.809 3.304 1.566 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 4 19 ATOM 19 C LIG 1 -1.068 -2.404 1.363 0.00 0.00 +0.242 C BRANCH 19 20 ATOM 20 O LIG 1 -1.988 -2.767 0.350 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 -2.671 -3.937 0.550 0.00 0.00 +0.318 C ATOM 22 O LIG 1 -2.553 -4.680 1.515 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 -3.603 -4.192 -0.596 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 4 19 BRANCH 5 24 ATOM 24 O LIG 1 1.469 -2.073 -0.212 0.00 0.00 -0.446 OA BRANCH 24 25 ATOM 25 C LIG 1 1.844 -2.741 -1.343 0.00 0.00 +0.318 C ATOM 26 O LIG 1 1.316 -2.652 -2.444 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 3.021 -3.620 -1.045 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 5 24 BRANCH 6 28 ATOM 28 O LIG 1 1.932 0.577 0.062 0.00 0.00 -0.446 OA BRANCH 28 29 ATOM 29 C LIG 1 2.900 1.356 -0.503 0.00 0.00 +0.318 C ATOM 30 O LIG 1 2.945 1.724 -1.669 0.00 0.00 -0.250 OA ATOM 31 C LIG 1 3.928 1.708 0.529 0.00 0.00 +0.121 C ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 11 ENDMDL MODEL 5353 REMARK Name = DCSD005943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.646 -1.887 2.465 0.00 0.00 +0.214 C ENDROOT BRANCH 1 8 ATOM 2 C LIG 1 -3.243 -3.630 4.206 0.00 0.00 +0.177 C ATOM 3 O LIG 1 -2.466 -4.505 5.024 0.00 0.00 -0.332 OA ATOM 4 C LIG 1 -1.159 -4.497 4.426 0.00 0.00 +0.188 C ATOM 5 O LIG 1 -1.072 -3.429 3.469 0.00 0.00 -0.332 OA ATOM 6 C LIG 1 -0.928 -5.817 3.702 0.00 0.00 +0.061 C ATOM 7 C LIG 1 -0.124 -4.278 5.522 0.00 0.00 +0.061 C ATOM 8 C LIG 1 -2.228 -2.624 3.719 0.00 0.00 +0.180 C ENDBRANCH 1 8 BRANCH 1 9 ATOM 9 O LIG 1 -3.894 -1.232 2.702 0.00 0.00 -0.218 OA ATOM 10 H LIG 1 -4.528 -1.929 2.927 0.00 0.00 +0.000 HD ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 C LIG 1 -1.607 -0.844 2.015 0.00 0.00 +0.214 C BRANCH 11 12 ATOM 12 C LIG 1 -2.031 -0.081 0.778 0.00 0.00 +0.180 C ATOM 13 O LIG 1 -2.097 -0.954 -0.353 0.00 0.00 -0.332 OA ATOM 14 C LIG 1 -1.863 -0.099 -1.485 0.00 0.00 +0.188 C ATOM 15 O LIG 1 -1.376 1.176 -1.035 0.00 0.00 -0.332 OA ATOM 16 C LIG 1 -0.816 -0.753 -2.377 0.00 0.00 +0.061 C ATOM 17 C LIG 1 -3.172 0.116 -2.233 0.00 0.00 +0.061 C ATOM 18 C LIG 1 -1.042 0.972 0.339 0.00 0.00 +0.177 C ENDBRANCH 11 12 BRANCH 11 19 ATOM 19 O LIG 1 -1.365 0.094 3.062 0.00 0.00 -0.218 OA ATOM 20 H LIG 1 -0.660 0.680 2.749 0.00 0.00 +0.000 HD ENDBRANCH 11 19 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 5354 REMARK Name = DCSD005944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.309 0.089 1.222 0.00 0.00 +0.256 C ATOM 2 C LIG 1 0.043 -1.256 0.576 0.00 0.00 +0.271 C ATOM 3 C LIG 1 -0.294 -1.260 -0.936 0.00 0.00 +0.313 C ATOM 4 O LIG 1 0.349 -0.133 -1.559 0.00 0.00 -0.321 OA ATOM 5 C LIG 1 -0.099 1.127 -1.057 0.00 0.00 +0.205 C ATOM 6 O LIG 1 0.232 -2.350 -1.470 0.00 0.00 -0.186 OA ATOM 7 C LIG 1 0.263 1.260 0.423 0.00 0.00 +0.243 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 0.242 0.101 2.541 0.00 0.00 -0.444 OA BRANCH 8 9 ATOM 9 C LIG 1 -0.459 0.823 3.463 0.00 0.00 +0.318 C ATOM 10 O LIG 1 -1.492 1.446 3.264 0.00 0.00 -0.250 OA ATOM 11 C LIG 1 0.231 0.745 4.792 0.00 0.00 +0.121 C ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 12 ATOM 12 O LIG 1 -0.715 -2.276 1.234 0.00 0.00 -0.443 OA BRANCH 12 13 ATOM 13 C LIG 1 -0.142 -2.803 2.353 0.00 0.00 +0.318 C ATOM 14 O LIG 1 0.939 -2.488 2.833 0.00 0.00 -0.250 OA ATOM 15 C LIG 1 -1.043 -3.851 2.933 0.00 0.00 +0.121 C ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 5 16 ATOM 16 C LIG 1 0.560 2.216 -1.898 0.00 0.00 +0.242 C BRANCH 16 17 ATOM 17 O LIG 1 1.964 2.111 -1.751 0.00 0.00 -0.446 OA BRANCH 17 18 ATOM 18 C LIG 1 2.711 3.023 -2.447 0.00 0.00 +0.318 C ATOM 19 O LIG 1 2.272 3.905 -3.173 0.00 0.00 -0.250 OA ATOM 20 C LIG 1 4.171 2.793 -2.196 0.00 0.00 +0.121 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 5 16 BRANCH 7 21 ATOM 21 O LIG 1 -0.270 2.483 0.923 0.00 0.00 -0.446 OA BRANCH 21 22 ATOM 22 C LIG 1 0.644 3.368 1.419 0.00 0.00 +0.318 C ATOM 23 O LIG 1 1.855 3.203 1.471 0.00 0.00 -0.250 OA ATOM 24 C LIG 1 -0.056 4.601 1.905 0.00 0.00 +0.121 C ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 9 ENDMDL MODEL 5355 REMARK Name = DCSD005945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.256 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.268 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.281 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.323 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.205 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.243 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.324 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.891 1.233 3.227 0.00 0.00 +0.192 C ATOM 9 C LIG 1 -0.674 2.712 3.566 0.00 0.00 +0.193 C ATOM 10 O LIG 1 -1.407 3.063 4.741 0.00 0.00 -0.314 OA ATOM 11 C LIG 1 -0.976 2.340 5.892 0.00 0.00 +0.334 C ATOM 12 C LIG 1 -1.182 0.837 5.701 0.00 0.00 +0.281 C ATOM 13 C LIG 1 -0.519 0.345 4.415 0.00 0.00 +0.245 C BRANCH 9 14 ATOM 14 C LIG 1 -1.148 3.635 2.447 0.00 0.00 +0.241 C BRANCH 14 15 ATOM 15 O LIG 1 -2.529 3.410 2.233 0.00 0.00 -0.443 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.118 4.160 1.257 0.00 0.00 +0.341 C ATOM 17 O LIG 1 -2.560 4.996 0.565 0.00 0.00 -0.245 OA BRANCH 16 18 ATOM 18 C LIG 1 -4.561 3.832 1.133 0.00 0.00 +0.076 A ATOM 19 C LIG 1 -5.130 2.863 1.960 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -6.485 2.554 1.843 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.272 3.215 0.899 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.703 4.183 0.072 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.348 4.492 0.189 0.00 0.00 +0.006 A ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 9 14 BRANCH 13 24 ATOM 24 O LIG 1 -0.958 -0.986 4.141 0.00 0.00 -0.443 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.206 -1.980 4.683 0.00 0.00 +0.341 C ATOM 26 O LIG 1 0.793 -1.837 5.371 0.00 0.00 -0.245 OA BRANCH 25 27 ATOM 27 C LIG 1 -0.764 -3.308 4.324 0.00 0.00 +0.076 A ATOM 28 C LIG 1 -2.135 -3.455 4.114 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -2.659 -4.704 3.777 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -1.812 -5.804 3.651 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -0.441 -5.658 3.861 0.00 0.00 +0.000 A ATOM 32 C LIG 1 0.083 -4.410 4.198 0.00 0.00 +0.006 A ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 13 24 BRANCH 12 33 ATOM 33 O LIG 1 -2.578 0.554 5.623 0.00 0.00 -0.439 OA BRANCH 33 34 ATOM 34 C LIG 1 -3.196 0.287 6.804 0.00 0.00 +0.341 C ATOM 35 O LIG 1 -2.669 0.269 7.906 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.638 0.008 6.588 0.00 0.00 +0.076 A ATOM 37 C LIG 1 -5.170 0.047 5.299 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -6.525 -0.215 5.095 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.348 -0.515 6.180 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.816 -0.554 7.469 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.461 -0.292 7.673 0.00 0.00 +0.006 A ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 12 33 BRANCH 11 42 ATOM 42 O LIG 1 0.416 2.565 6.111 0.00 0.00 -0.432 OA BRANCH 42 43 ATOM 43 C LIG 1 0.786 3.732 6.718 0.00 0.00 +0.264 C ATOM 44 N LIG 1 0.102 4.822 6.598 0.00 0.00 -0.108 NA ATOM 45 H LIG 1 -0.715 4.659 6.000 0.00 0.00 +0.000 HD BRANCH 43 46 ATOM 46 C LIG 1 2.054 3.595 7.525 0.00 0.00 +0.268 C ATOM 47 CL LIG 1 3.363 3.096 6.431 0.00 0.00 -0.073 Cl ATOM 48 CL LIG 1 1.786 2.366 8.783 0.00 0.00 -0.073 Cl ATOM 49 CL LIG 1 2.485 5.140 8.294 0.00 0.00 -0.073 Cl ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 11 42 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 2 50 ATOM 50 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.440 OA BRANCH 50 51 ATOM 51 C LIG 1 0.678 -3.302 0.119 0.00 0.00 +0.341 C ATOM 52 O LIG 1 1.803 -3.389 0.586 0.00 0.00 -0.245 OA BRANCH 51 53 ATOM 53 C LIG 1 -0.011 -4.426 -0.563 0.00 0.00 +0.076 A ATOM 54 C LIG 1 -0.936 -4.167 -1.574 0.00 0.00 +0.006 A ATOM 55 C LIG 1 -1.583 -5.223 -2.215 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -1.305 -6.539 -1.845 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -0.380 -6.798 -0.834 0.00 0.00 +0.000 A ATOM 58 C LIG 1 0.267 -5.742 -0.193 0.00 0.00 +0.006 A ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 2 50 BRANCH 1 59 ATOM 59 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.441 OA BRANCH 59 60 ATOM 60 C LIG 1 3.247 0.384 0.751 0.00 0.00 +0.341 C ATOM 61 O LIG 1 3.757 -0.712 0.579 0.00 0.00 -0.245 OA BRANCH 60 65 ATOM 62 C LIG 1 5.259 3.631 2.670 0.00 0.00 +0.000 A ATOM 63 C LIG 1 3.954 3.796 2.204 0.00 0.00 +0.000 A ATOM 64 C LIG 1 3.298 2.737 1.578 0.00 0.00 +0.006 A ATOM 65 C LIG 1 3.946 1.512 1.418 0.00 0.00 +0.076 A ATOM 66 C LIG 1 5.250 1.347 1.883 0.00 0.00 +0.006 A ATOM 67 C LIG 1 5.907 2.406 2.510 0.00 0.00 +0.000 A ENDBRANCH 60 65 ENDBRANCH 59 60 ENDBRANCH 1 59 BRANCH 5 68 ATOM 68 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 68 69 ATOM 69 O LIG 1 -1.194 2.698 -2.351 0.00 0.00 -0.443 OA BRANCH 69 70 ATOM 70 C LIG 1 -1.732 2.836 -3.597 0.00 0.00 +0.341 C ATOM 71 O LIG 1 -2.722 2.255 -4.015 0.00 0.00 -0.245 OA BRANCH 70 72 ATOM 72 C LIG 1 -0.950 3.800 -4.411 0.00 0.00 +0.076 A ATOM 73 C LIG 1 -0.279 4.853 -3.790 0.00 0.00 +0.006 A ATOM 74 C LIG 1 0.456 5.760 -4.554 0.00 0.00 +0.000 A ATOM 75 C LIG 1 0.519 5.613 -5.940 0.00 0.00 +0.000 A ATOM 76 C LIG 1 -0.152 4.560 -6.561 0.00 0.00 +0.000 A ATOM 77 C LIG 1 -0.887 3.654 -5.797 0.00 0.00 +0.006 A ENDBRANCH 70 72 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 5 68 BRANCH 6 78 ATOM 78 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.443 OA BRANCH 78 79 ATOM 79 C LIG 1 1.601 0.773 -3.189 0.00 0.00 +0.341 C ATOM 80 O LIG 1 1.497 -0.389 -3.551 0.00 0.00 -0.245 OA BRANCH 79 81 ATOM 81 C LIG 1 2.376 1.794 -3.940 0.00 0.00 +0.076 A ATOM 82 C LIG 1 2.982 2.849 -3.258 0.00 0.00 +0.006 A ATOM 83 C LIG 1 3.710 3.807 -3.963 0.00 0.00 +0.000 A ATOM 84 C LIG 1 3.832 3.711 -5.349 0.00 0.00 +0.000 A ATOM 85 C LIG 1 3.226 2.655 -6.030 0.00 0.00 +0.000 A ATOM 86 C LIG 1 2.498 1.697 -5.326 0.00 0.00 +0.006 A ENDBRANCH 79 81 ENDBRANCH 78 79 ENDBRANCH 6 78 TORSDOF 28 ENDMDL MODEL 5356 REMARK Name = DCSD005946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.258 C ATOM 2 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.280 C ATOM 3 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.324 OA ATOM 4 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.194 C ATOM 5 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.217 C ATOM 6 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.230 C ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 -1.446 -1.056 2.238 0.00 0.00 -0.325 OA ATOM 8 C LIG 1 -2.199 -0.302 3.175 0.00 0.00 +0.177 C ENDBRANCH 2 7 BRANCH 5 9 ATOM 9 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.216 OA ATOM 12 H LIG 1 1.486 -1.781 -1.437 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 1.067 -2.626 2.409 0.00 0.00 +0.341 C ATOM 15 O LIG 1 0.123 -3.360 2.161 0.00 0.00 -0.245 OA BRANCH 14 19 ATOM 16 C LIG 1 3.982 -3.489 5.413 0.00 0.00 +0.000 A ATOM 17 C LIG 1 4.082 -2.319 4.660 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.131 -2.037 3.680 0.00 0.00 +0.006 A ATOM 19 C LIG 1 2.079 -2.925 3.453 0.00 0.00 +0.076 A ATOM 20 C LIG 1 1.980 -4.095 4.206 0.00 0.00 +0.006 A ATOM 21 C LIG 1 2.931 -4.377 5.186 0.00 0.00 +0.000 A ENDBRANCH 14 19 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 4 22 ATOM 22 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.241 C BRANCH 22 23 ATOM 23 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.443 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.837 3.079 -1.419 0.00 0.00 +0.341 C ATOM 25 O LIG 1 -3.960 3.073 -2.634 0.00 0.00 -0.245 OA BRANCH 24 26 ATOM 26 C LIG 1 -4.792 3.759 -0.508 0.00 0.00 +0.076 A ATOM 27 C LIG 1 -4.586 3.724 0.871 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -5.483 4.362 1.727 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.587 5.037 1.204 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -6.793 5.072 -0.175 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.896 4.434 -1.031 0.00 0.00 +0.006 A ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 10 ENDMDL MODEL 5357 REMARK Name = DCSD005947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.940 3.555 -1.760 0.00 0.00 +0.184 C ATOM 2 O LIG 1 -1.811 4.459 -2.341 0.00 0.00 -0.348 OA ATOM 3 C LIG 1 -3.202 4.175 -2.158 0.00 0.00 +0.191 C ATOM 4 C LIG 1 -3.600 2.763 -2.666 0.00 0.00 +0.204 C ATOM 5 O LIG 1 -3.616 2.706 -4.120 0.00 0.00 -0.330 OA ATOM 6 C LIG 1 -4.391 3.700 -4.732 0.00 0.00 +0.260 C ATOM 7 O LIG 1 -4.601 4.992 -4.240 0.00 0.00 -0.325 OA ATOM 8 C LIG 1 -2.645 1.745 -2.155 0.00 0.00 +0.213 C ATOM 9 C LIG 1 -3.962 4.987 -3.086 0.00 0.00 +0.170 C ATOM 10 C LIG 1 -1.383 2.180 -1.619 0.00 0.00 +0.162 C ENDROOT BRANCH 10 11 ATOM 11 N LIG 1 -0.639 1.302 -0.879 0.00 0.00 -0.217 N ATOM 12 C LIG 1 -0.110 0.123 -1.425 0.00 0.00 +0.255 C ATOM 13 O LIG 1 -0.154 -0.304 -2.567 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 0.593 -0.536 -0.305 0.00 0.00 +0.058 A ATOM 15 C LIG 1 0.481 0.369 0.881 0.00 0.00 +0.058 A ATOM 16 C LIG 1 1.534 0.356 1.668 0.00 0.00 +0.005 A ATOM 17 C LIG 1 2.685 -0.395 1.490 0.00 0.00 +0.000 A ATOM 18 C LIG 1 2.776 -1.124 0.534 0.00 0.00 +0.000 A ATOM 19 C LIG 1 1.727 -1.197 -0.370 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -0.288 1.556 0.455 0.00 0.00 +0.255 C ATOM 21 O LIG 1 -0.507 2.532 1.153 0.00 0.00 -0.270 OA ENDBRANCH 10 11 BRANCH 6 22 ATOM 22 C LIG 1 -4.787 3.458 -6.084 0.00 0.00 +0.034 A ATOM 23 C LIG 1 -5.330 4.320 -6.915 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -5.718 4.080 -8.231 0.00 0.00 -0.000 A ATOM 25 C LIG 1 -5.548 2.972 -8.683 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -4.982 1.953 -7.923 0.00 0.00 -0.000 A ATOM 27 C LIG 1 -4.657 2.192 -6.783 0.00 0.00 +0.001 A ENDBRANCH 6 22 BRANCH 1 28 ATOM 28 S LIG 1 0.700 4.055 -1.545 0.00 0.00 -0.111 S BRANCH 28 30 ATOM 29 C LIG 1 -0.019 6.222 0.114 0.00 0.00 +0.012 C ATOM 30 C LIG 1 0.426 5.730 -1.264 0.00 0.00 +0.050 C ATOM 31 C LIG 1 0.624 6.747 -2.388 0.00 0.00 +0.012 C ENDBRANCH 28 30 ENDBRANCH 1 28 BRANCH 8 32 ATOM 32 O LIG 1 -2.959 0.417 -2.287 0.00 0.00 -0.448 OA BRANCH 32 33 ATOM 33 C LIG 1 -3.369 -0.157 -1.127 0.00 0.00 +0.318 C ATOM 34 O LIG 1 -3.508 0.287 -0.002 0.00 0.00 -0.250 OA ATOM 35 C LIG 1 -3.712 -1.635 -1.248 0.00 0.00 +0.121 C ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 6 ENDMDL MODEL 5358 REMARK Name = DCSD005948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.757 1.814 -6.713 0.00 0.00 +0.260 C ATOM 2 O LIG 1 1.249 2.746 -5.791 0.00 0.00 -0.330 OA ATOM 3 C LIG 1 2.099 2.181 -4.754 0.00 0.00 +0.206 C ATOM 4 C LIG 1 1.402 0.990 -4.032 0.00 0.00 +0.191 C ATOM 5 O LIG 1 0.348 1.395 -3.147 0.00 0.00 -0.345 OA ATOM 6 C LIG 1 0.704 2.323 -2.184 0.00 0.00 +0.210 C ATOM 7 C LIG 1 1.762 3.245 -2.514 0.00 0.00 +0.248 C ATOM 8 C LIG 1 0.809 0.332 -5.178 0.00 0.00 +0.170 C ATOM 9 C LIG 1 2.432 3.247 -3.776 0.00 0.00 +0.235 C ATOM 10 O LIG 1 0.458 0.475 -6.442 0.00 0.00 -0.325 OA ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -0.606 3.355 -10.352 0.00 0.00 -0.000 A ATOM 12 C LIG 1 0.107 4.166 -9.475 0.00 0.00 -0.000 A ATOM 13 C LIG 1 0.489 3.694 -8.429 0.00 0.00 +0.001 A ATOM 14 C LIG 1 0.287 2.335 -7.957 0.00 0.00 +0.034 A ATOM 15 C LIG 1 -0.396 1.690 -8.878 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -0.850 2.200 -10.091 0.00 0.00 -0.000 A ENDBRANCH 1 14 BRANCH 6 17 ATOM 17 S LIG 1 -0.343 2.526 -0.829 0.00 0.00 -0.081 S BRANCH 17 18 ATOM 18 C LIG 1 0.690 1.933 0.389 0.00 0.00 +0.028 A ATOM 19 C LIG 1 0.797 2.473 1.588 0.00 0.00 +0.006 A ATOM 20 C LIG 1 1.353 1.897 2.727 0.00 0.00 +0.001 A ATOM 21 C LIG 1 1.796 0.776 2.641 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.758 0.068 1.444 0.00 0.00 +0.001 A ATOM 23 C LIG 1 1.268 0.598 0.474 0.00 0.00 +0.006 A ENDBRANCH 17 18 ENDBRANCH 6 17 BRANCH 7 24 ATOM 24 O LIG 1 2.249 4.101 -1.555 0.00 0.00 -0.442 OA BRANCH 24 25 ATOM 25 C LIG 1 3.356 3.636 -0.903 0.00 0.00 +0.341 C ATOM 26 O LIG 1 3.950 2.581 -1.066 0.00 0.00 -0.245 OA BRANCH 25 27 ATOM 27 C LIG 1 3.772 4.645 0.079 0.00 0.00 +0.076 A ATOM 28 C LIG 1 4.801 4.540 0.896 0.00 0.00 +0.006 A ATOM 29 C LIG 1 5.211 5.475 1.843 0.00 0.00 +0.000 A ATOM 30 C LIG 1 4.577 6.498 1.949 0.00 0.00 +0.000 A ATOM 31 C LIG 1 3.464 6.751 1.154 0.00 0.00 +0.000 A ATOM 32 C LIG 1 3.130 5.922 0.340 0.00 0.00 +0.006 A ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 7 24 BRANCH 9 33 ATOM 33 O LIG 1 3.435 4.138 -4.048 0.00 0.00 -0.443 OA BRANCH 33 34 ATOM 34 C LIG 1 2.998 5.387 -4.399 0.00 0.00 +0.341 C ATOM 35 O LIG 1 1.848 5.788 -4.496 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 C LIG 1 4.167 6.238 -4.653 0.00 0.00 +0.076 A ATOM 37 C LIG 1 4.128 7.504 -5.019 0.00 0.00 +0.006 A ATOM 38 C LIG 1 5.219 8.330 -5.277 0.00 0.00 +0.000 A ATOM 39 C LIG 1 6.329 7.865 -5.160 0.00 0.00 +0.000 A ATOM 40 C LIG 1 6.529 6.542 -4.780 0.00 0.00 +0.000 A ATOM 41 C LIG 1 5.564 5.847 -4.562 0.00 0.00 +0.006 A ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 9 33 TORSDOF 9 ENDMDL MODEL 5359 REMARK Name = DCSD005949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.992 0.358 -7.616 0.00 0.00 +0.061 C ATOM 2 C LIG 1 0.894 0.356 -6.510 0.00 0.00 +0.187 C ATOM 3 O LIG 1 1.525 0.315 -5.186 0.00 0.00 -0.338 OA ATOM 4 C LIG 1 2.063 1.577 -4.697 0.00 0.00 +0.195 C ATOM 5 C LIG 1 0.906 2.605 -4.563 0.00 0.00 +0.190 C ATOM 6 O LIG 1 0.043 2.329 -3.454 0.00 0.00 -0.346 OA ATOM 7 C LIG 1 0.666 2.292 -2.219 0.00 0.00 +0.199 C ATOM 8 C LIG 1 2.034 1.794 -2.182 0.00 0.00 +0.222 C ATOM 9 O LIG 1 2.670 1.906 -1.102 0.00 0.00 -0.217 OA ATOM 10 C LIG 1 0.174 2.321 -5.780 0.00 0.00 +0.170 C ATOM 11 C LIG 1 2.736 1.365 -3.376 0.00 0.00 +0.208 C ATOM 12 O LIG 1 3.827 0.744 -3.338 0.00 0.00 -0.218 OA ATOM 13 O LIG 1 -0.029 1.458 -6.760 0.00 0.00 -0.332 OA ATOM 14 C LIG 1 0.059 -0.954 -6.629 0.00 0.00 +0.061 C ENDROOT BRANCH 7 15 ATOM 15 S LIG 1 -0.343 2.526 -0.829 0.00 0.00 -0.083 S BRANCH 15 16 ATOM 16 C LIG 1 -1.463 3.610 -1.513 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -2.761 3.569 -1.280 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -3.696 4.571 -1.526 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -3.305 5.608 -2.007 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -1.964 5.811 -2.312 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -1.179 4.920 -2.085 0.00 0.00 +0.006 A ENDBRANCH 15 16 ENDBRANCH 7 15 TORSDOF 2 ENDMDL MODEL 5360 REMARK Name = DCSD005951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.245 C ATOM 2 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.270 C ATOM 3 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.325 OA ATOM 4 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.193 C ATOM 5 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.241 C ATOM 6 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.245 C ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.326 OA ATOM 8 C LIG 1 -0.988 1.395 3.074 0.00 0.00 +0.177 C ENDBRANCH 2 7 BRANCH 1 9 ATOM 9 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.214 OA BRANCH 9 10 ATOM 10 S LIG 1 0.847 -3.491 -0.110 0.00 0.00 +0.114 S ATOM 11 O LIG 1 1.529 -3.303 -1.376 0.00 0.00 -0.142 OA ATOM 12 O LIG 1 1.577 -3.783 1.108 0.00 0.00 -0.142 OA BRANCH 10 18 ATOM 13 C LIG 1 -1.650 -6.199 -1.775 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -2.073 -6.941 -0.673 0.00 0.00 -0.022 A ATOM 15 C LIG 1 -3.030 -8.071 -0.857 0.00 0.00 +0.031 C ATOM 16 C LIG 1 -1.603 -6.626 0.602 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -0.710 -5.569 0.775 0.00 0.00 +0.021 A ATOM 18 C LIG 1 -0.286 -4.827 -0.328 0.00 0.00 +0.134 A ATOM 19 C LIG 1 -0.756 -5.142 -1.603 0.00 0.00 +0.021 A ENDBRANCH 10 18 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 4 20 ATOM 20 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.208 C BRANCH 20 21 ATOM 21 O LIG 1 -2.449 0.746 -2.214 0.00 0.00 -0.218 OA BRANCH 21 22 ATOM 22 S LIG 1 -3.206 1.092 -3.623 0.00 0.00 +0.114 S ATOM 23 O LIG 1 -4.374 1.895 -3.315 0.00 0.00 -0.142 OA ATOM 24 O LIG 1 -2.221 1.530 -4.593 0.00 0.00 -0.142 OA BRANCH 22 25 ATOM 25 C LIG 1 -3.790 -0.471 -4.198 0.00 0.00 +0.134 A ATOM 26 C LIG 1 -2.986 -1.256 -5.024 0.00 0.00 +0.021 A ATOM 27 C LIG 1 -3.449 -2.490 -5.479 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -4.716 -2.940 -5.109 0.00 0.00 -0.022 A ATOM 29 C LIG 1 -5.210 -4.261 -5.595 0.00 0.00 +0.031 C ATOM 30 C LIG 1 -5.520 -2.156 -4.282 0.00 0.00 -0.003 A ATOM 31 C LIG 1 -5.058 -0.921 -3.827 0.00 0.00 +0.021 A ENDBRANCH 22 25 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 4 20 BRANCH 5 32 ATOM 32 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.446 OA BRANCH 32 33 ATOM 33 C LIG 1 1.601 0.766 -3.193 0.00 0.00 +0.318 C ATOM 34 O LIG 1 1.495 -0.399 -3.552 0.00 0.00 -0.250 OA ATOM 35 C LIG 1 2.377 1.807 -3.940 0.00 0.00 +0.121 C ENDBRANCH 32 33 ENDBRANCH 5 32 BRANCH 6 36 ATOM 36 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.446 OA BRANCH 36 37 ATOM 37 C LIG 1 3.252 0.377 0.750 0.00 0.00 +0.318 C ATOM 38 O LIG 1 3.760 -0.722 0.577 0.00 0.00 -0.250 OA ATOM 39 C LIG 1 3.945 1.525 1.419 0.00 0.00 +0.121 C ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 12 ENDMDL MODEL 5361 REMARK Name = DCSD005952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.813 -0.780 -1.866 0.00 0.00 +0.242 C ATOM 2 C LIG 1 -0.223 -1.866 -2.163 0.00 0.00 +0.257 C ATOM 3 C LIG 1 -0.060 -3.077 -1.235 0.00 0.00 +0.282 C ATOM 4 C LIG 1 0.108 -2.667 0.232 0.00 0.00 +0.336 C ATOM 5 O LIG 1 1.138 -1.685 0.378 0.00 0.00 -0.314 OA ATOM 6 C LIG 1 0.907 -0.491 -0.371 0.00 0.00 +0.193 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.100 -1.192 -2.320 0.00 0.00 -0.443 OA BRANCH 7 8 ATOM 8 C LIG 1 2.413 -0.862 -3.603 0.00 0.00 +0.341 C ATOM 9 O LIG 1 1.698 -0.254 -4.384 0.00 0.00 -0.245 OA BRANCH 8 13 ATOM 10 C LIG 1 6.327 -2.258 -4.608 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.809 -2.491 -3.334 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.532 -2.035 -3.006 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.773 -1.347 -3.952 0.00 0.00 +0.076 A ATOM 14 C LIG 1 4.290 -1.114 -5.226 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.567 -1.570 -5.554 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 16 ATOM 16 O LIG 1 -1.521 -1.302 -1.992 0.00 0.00 -0.441 OA BRANCH 16 17 ATOM 17 C LIG 1 -2.496 -1.804 -2.794 0.00 0.00 +0.341 C ATOM 18 O LIG 1 -2.358 -2.681 -3.633 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.793 -1.136 -2.520 0.00 0.00 +0.076 A ATOM 20 C LIG 1 -3.873 -0.142 -1.545 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -5.091 0.486 -1.287 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.230 0.120 -2.004 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.150 -0.874 -2.980 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.932 -1.502 -3.237 0.00 0.00 +0.006 A ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 3 25 ATOM 25 O LIG 1 1.095 -3.822 -1.618 0.00 0.00 -0.439 OA BRANCH 25 26 ATOM 26 C LIG 1 0.892 -4.792 -2.549 0.00 0.00 +0.341 C ATOM 27 O LIG 1 -0.173 -5.075 -3.075 0.00 0.00 -0.245 OA BRANCH 26 28 ATOM 28 C LIG 1 2.165 -5.490 -2.859 0.00 0.00 +0.076 A ATOM 29 C LIG 1 3.155 -5.604 -1.882 0.00 0.00 +0.006 A ATOM 30 C LIG 1 4.350 -6.260 -2.173 0.00 0.00 +0.000 A ATOM 31 C LIG 1 4.557 -6.803 -3.441 0.00 0.00 +0.000 A ATOM 32 C LIG 1 3.568 -6.690 -4.418 0.00 0.00 +0.000 A ATOM 33 C LIG 1 2.372 -6.034 -4.127 0.00 0.00 +0.006 A ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 3 25 BRANCH 4 34 ATOM 34 O LIG 1 -1.139 -2.223 0.758 0.00 0.00 -0.417 OA BRANCH 34 35 ATOM 35 C LIG 1 -2.024 -3.200 1.089 0.00 0.00 +0.343 C ATOM 36 O LIG 1 -1.845 -4.403 0.977 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.278 -2.610 1.621 0.00 0.00 +0.076 A ATOM 38 C LIG 1 -3.242 -1.391 2.299 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -4.420 -0.836 2.799 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.634 -1.500 2.621 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.670 -2.718 1.943 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -4.492 -3.273 1.443 0.00 0.00 +0.006 A ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 12 ENDMDL MODEL 5362 REMARK Name = DCSD005954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.016 0.476 0.728 0.00 0.00 +0.217 C ATOM 2 C LIG 1 2.482 1.782 1.366 0.00 0.00 +0.184 C ATOM 3 O LIG 1 1.319 2.618 1.517 0.00 0.00 -0.326 OA ATOM 4 C LIG 1 0.167 1.934 1.004 0.00 0.00 +0.270 C ATOM 5 C LIG 1 0.694 0.843 0.087 0.00 0.00 +0.240 C ENDROOT BRANCH 1 6 ATOM 6 O LIG 1 1.771 -0.488 1.750 0.00 0.00 -0.217 OA ATOM 7 H LIG 1 2.633 -0.702 2.140 0.00 0.00 +0.000 HD ENDBRANCH 1 6 BRANCH 4 8 ATOM 8 O LIG 1 -0.578 1.343 2.062 0.00 0.00 -0.326 OA ATOM 9 C LIG 1 -1.093 2.327 2.949 0.00 0.00 +0.177 C ENDBRANCH 4 8 BRANCH 5 10 ATOM 10 O LIG 1 0.917 1.395 -1.204 0.00 0.00 -0.215 OA ATOM 11 H LIG 1 0.044 1.613 -1.570 0.00 0.00 +0.000 HD ENDBRANCH 5 10 BRANCH 2 12 ATOM 12 C LIG 1 3.489 2.539 0.511 0.00 0.00 +0.214 C BRANCH 12 13 ATOM 13 O LIG 1 3.847 3.734 1.183 0.00 0.00 -0.218 OA ATOM 14 H LIG 1 4.489 4.196 0.618 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 2 12 TORSDOF 5 ENDMDL MODEL 5363 REMARK Name = DCSD005955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.663 -1.456 3.954 0.00 0.00 +0.351 C ATOM 2 O LIG 1 -2.747 -1.500 2.588 0.00 0.00 -0.445 OA ATOM 3 C LIG 1 -1.607 -0.844 2.015 0.00 0.00 +0.232 C ATOM 4 C LIG 1 -1.084 0.056 3.118 0.00 0.00 +0.235 C ATOM 5 O LIG 1 -3.497 -1.918 4.716 0.00 0.00 -0.247 OA ATOM 6 C LIG 1 -1.390 -0.761 4.353 0.00 0.00 +0.283 C ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.032 -0.079 0.780 0.00 0.00 +0.190 C ATOM 8 O LIG 1 -2.530 -0.973 -0.219 0.00 0.00 -0.330 OA ATOM 9 C LIG 1 -2.288 -0.298 -1.464 0.00 0.00 +0.188 C ATOM 10 O LIG 1 -1.410 0.819 -1.246 0.00 0.00 -0.332 OA ATOM 11 C LIG 1 -1.629 -1.276 -2.428 0.00 0.00 +0.061 C ATOM 12 C LIG 1 -3.608 0.223 -2.020 0.00 0.00 +0.061 C ATOM 13 C LIG 1 -0.898 0.623 0.073 0.00 0.00 +0.178 C ENDBRANCH 3 7 BRANCH 4 14 ATOM 14 O LIG 1 0.310 0.268 2.988 0.00 0.00 -0.216 OA ATOM 15 H LIG 1 0.727 -0.607 2.920 0.00 0.00 +0.000 HD ENDBRANCH 4 14 BRANCH 6 16 ATOM 16 O LIG 1 -1.574 0.065 5.476 0.00 0.00 -0.208 OA ATOM 17 H LIG 1 -1.876 -0.499 6.212 0.00 0.00 +0.000 HD ENDBRANCH 6 16 TORSDOF 3 ENDMDL MODEL 5364 REMARK Name = DCSD005957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.274 2.960 3.154 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.699 2.170 4.271 0.00 0.00 -0.218 OA ATOM 3 H LIG 1 -2.266 1.475 3.908 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.611 2.022 2.115 0.00 0.00 +0.128 C BRANCH 4 5 ATOM 5 S LIG 1 -1.767 0.739 1.489 0.00 0.00 -0.128 S BRANCH 5 7 ATOM 6 C LIG 1 -3.755 0.882 -0.391 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -2.699 1.729 0.293 0.00 0.00 +0.059 C ENDBRANCH 5 7 ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 S LIG 1 0.951 1.249 2.735 0.00 0.00 -0.128 S BRANCH 8 9 ATOM 9 C LIG 1 1.800 0.843 1.187 0.00 0.00 +0.059 C ATOM 10 C LIG 1 3.136 0.183 1.469 0.00 0.00 +0.013 C ENDBRANCH 8 9 ENDBRANCH 4 8 ENDBRANCH 1 4 BRANCH 1 11 ATOM 11 C LIG 1 -0.362 4.081 3.707 0.00 0.00 +0.217 C BRANCH 11 12 ATOM 12 O LIG 1 -1.072 4.824 4.706 0.00 0.00 -0.217 OA ATOM 13 H LIG 1 -1.810 5.251 4.249 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 0.109 5.104 2.656 0.00 0.00 +0.217 C BRANCH 14 15 ATOM 15 O LIG 1 -1.056 5.675 2.042 0.00 0.00 -0.217 OA ATOM 16 H LIG 1 -1.528 6.138 2.747 0.00 0.00 +0.000 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 0.919 6.260 3.233 0.00 0.00 +0.217 C BRANCH 17 18 ATOM 18 O LIG 1 1.652 6.880 2.180 0.00 0.00 -0.217 OA ATOM 19 H LIG 1 2.153 7.607 2.583 0.00 0.00 +0.000 HD ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 11 14 ENDBRANCH 1 11 TORSDOF 12 ENDMDL MODEL 5365 REMARK Name = DCSD005958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.494 -2.014 -0.453 0.00 0.00 +0.034 C ATOM 2 C LIG 1 1.343 -1.008 -0.238 0.00 0.00 +0.141 C ATOM 3 O LIG 1 1.568 -0.120 0.788 0.00 0.00 -0.336 OA ATOM 4 C LIG 1 0.379 0.330 1.441 0.00 0.00 +0.286 C ATOM 5 O LIG 1 0.683 1.487 2.240 0.00 0.00 -0.316 OA ATOM 6 C LIG 1 0.501 2.617 1.361 0.00 0.00 +0.189 C ATOM 7 O LIG 1 -0.170 2.167 0.167 0.00 0.00 -0.336 OA ATOM 8 C LIG 1 -0.372 3.677 2.075 0.00 0.00 +0.061 C ATOM 9 C LIG 1 1.882 3.200 0.975 0.00 0.00 +0.061 C ATOM 10 C LIG 1 -0.681 0.870 0.502 0.00 0.00 +0.209 C ATOM 11 C LIG 1 -0.910 0.027 -0.730 0.00 0.00 +0.187 C ATOM 12 O LIG 1 -1.752 -1.090 -0.417 0.00 0.00 -0.339 OA ATOM 13 C LIG 1 -1.404 -2.111 -1.365 0.00 0.00 +0.186 C ATOM 14 O LIG 1 -0.146 -1.772 -1.976 0.00 0.00 -0.339 OA ATOM 15 C LIG 1 -2.493 -2.189 -2.463 0.00 0.00 +0.061 C ATOM 16 C LIG 1 -1.266 -3.460 -0.621 0.00 0.00 +0.061 C ATOM 17 C LIG 1 0.343 -0.611 -1.288 0.00 0.00 +0.189 C ENDROOT TORSDOF 0 ENDMDL MODEL 5366 REMARK Name = DCSD005961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.387 0.052 -1.174 0.00 0.00 -0.216 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.194 -0.030 -0.507 0.00 0.00 +0.225 C ATOM 3 C LIG 1 -1.160 0.022 1.002 0.00 0.00 +0.292 C ATOM 4 O LIG 1 -0.113 -0.943 1.408 0.00 0.00 -0.339 OA ATOM 5 C LIG 1 1.106 -0.192 1.131 0.00 0.00 +0.201 C ATOM 6 C LIG 1 1.317 -0.282 -0.369 0.00 0.00 +0.208 C ATOM 7 O LIG 1 2.362 -0.819 -0.808 0.00 0.00 -0.218 OA ATOM 8 C LIG 1 0.573 1.110 1.469 0.00 0.00 +0.170 C ATOM 9 O LIG 1 -0.731 1.355 1.438 0.00 0.00 -0.333 OA ATOM 10 C LIG 1 0.088 -0.206 -1.172 0.00 0.00 +0.218 C ATOM 11 O LIG 1 0.140 -0.070 -2.417 0.00 0.00 -0.217 OA ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 S LIG 1 -3.683 0.719 -0.448 0.00 0.00 +0.114 S ATOM 13 O LIG 1 -3.281 1.968 0.172 0.00 0.00 -0.142 OA ATOM 14 O LIG 1 -4.371 -0.306 0.313 0.00 0.00 -0.142 OA BRANCH 12 19 ATOM 15 C LIG 1 -7.157 3.947 -3.894 0.00 0.00 +0.031 C ATOM 16 C LIG 1 -6.346 2.692 -3.595 0.00 0.00 -0.022 A ATOM 17 C LIG 1 -6.733 1.802 -2.705 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -5.908 1.038 -1.887 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -4.592 1.071 -1.851 0.00 0.00 +0.134 A ATOM 20 C LIG 1 -4.177 2.058 -2.833 0.00 0.00 +0.021 A ATOM 21 C LIG 1 -4.894 2.722 -3.545 0.00 0.00 -0.003 A ENDBRANCH 12 19 ENDBRANCH 1 12 TORSDOF 3 ENDMDL MODEL 5367 REMARK Name = DCSD005962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.334 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.163 C ATOM 4 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.036 C ATOM 5 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.239 C ATOM 6 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 7 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.281 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.432 OA BRANCH 8 9 ATOM 9 C LIG 1 -0.836 1.465 3.087 0.00 0.00 +0.264 C ATOM 10 N LIG 1 -2.123 1.562 3.001 0.00 0.00 -0.108 NA ATOM 11 H LIG 1 -2.450 1.125 2.133 0.00 0.00 +0.000 HD BRANCH 9 12 ATOM 12 C LIG 1 -0.006 1.995 4.230 0.00 0.00 +0.268 C ATOM 13 CL LIG 1 1.143 3.186 3.580 0.00 0.00 -0.073 Cl ATOM 14 CL LIG 1 0.858 0.631 4.973 0.00 0.00 -0.073 Cl ATOM 15 CL LIG 1 -1.037 2.776 5.451 0.00 0.00 -0.073 Cl ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 5 16 ATOM 16 O LIG 1 -0.300 -0.573 -2.098 0.00 0.00 -0.446 OA BRANCH 16 17 ATOM 17 C LIG 1 0.418 -0.897 -3.214 0.00 0.00 +0.318 C ATOM 18 O LIG 1 1.487 -0.409 -3.553 0.00 0.00 -0.250 OA ATOM 19 C LIG 1 -0.302 -1.961 -3.987 0.00 0.00 +0.121 C ENDBRANCH 16 17 ENDBRANCH 5 16 BRANCH 6 20 ATOM 20 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.444 OA BRANCH 20 21 ATOM 21 C LIG 1 3.160 1.096 -0.245 0.00 0.00 +0.318 C ATOM 22 O LIG 1 3.587 0.626 -1.291 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 3.864 2.154 0.549 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 6 20 BRANCH 7 24 ATOM 24 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.442 OA BRANCH 24 25 ATOM 25 C LIG 1 1.061 -2.631 2.409 0.00 0.00 +0.318 C ATOM 26 O LIG 1 0.114 -3.365 2.157 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 2.092 -2.921 3.457 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 9 ENDMDL MODEL 5368 REMARK Name = DCSD005963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.734 0.713 0.778 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -1.196 0.453 -0.668 0.00 0.00 +0.000 C ATOM 3 O LIG 1 -0.523 -0.677 -1.230 0.00 0.00 +0.000 OA ATOM 4 C LIG 1 0.898 -0.517 -1.287 0.00 0.00 +0.000 C ATOM 5 C LIG 1 1.459 -0.376 0.130 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.798 0.811 0.835 0.00 0.00 +0.000 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -3.443 5.345 3.498 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -3.267 3.961 3.583 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.485 3.366 2.615 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -2.120 1.962 2.434 0.00 0.00 +0.000 C ATOM 11 O LIG 1 -2.486 1.060 3.165 0.00 0.00 +0.000 OA ATOM 12 N LIG 1 -1.321 1.926 1.310 0.00 0.00 +0.000 N ATOM 13 C LIG 1 -1.143 3.173 0.749 0.00 0.00 +0.000 C ATOM 14 O LIG 1 -0.514 3.510 -0.237 0.00 0.00 +0.000 OA ATOM 15 C LIG 1 -1.894 4.099 1.596 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.054 5.465 1.492 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -2.843 6.090 2.462 0.00 0.00 +0.000 A ENDBRANCH 1 12 BRANCH 5 18 ATOM 18 O LIG 1 2.869 -0.146 0.079 0.00 0.00 +0.000 OA ATOM 19 H LIG 1 2.993 0.676 -0.418 0.00 0.00 +0.000 HD ENDBRANCH 5 18 BRANCH 6 20 ATOM 20 O LIG 1 1.223 0.861 2.195 0.00 0.00 +0.000 OA ATOM 21 H LIG 1 0.914 0.042 2.611 0.00 0.00 +0.000 HD ENDBRANCH 6 20 BRANCH 2 22 ATOM 22 S LIG 1 -3.005 0.176 -0.731 0.00 0.00 +0.000 S BRANCH 22 23 ATOM 23 C LIG 1 -3.154 -0.082 -2.511 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -3.123 1.262 -3.229 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -4.437 -0.845 -2.815 0.00 0.00 +0.000 C ENDBRANCH 22 23 ENDBRANCH 2 22 BRANCH 4 26 ATOM 26 C LIG 1 1.460 -1.723 -2.031 0.00 0.00 +0.000 C BRANCH 26 27 ATOM 27 O LIG 1 0.875 -1.772 -3.320 0.00 0.00 +0.000 OA BRANCH 27 28 ATOM 28 SI LIG 1 1.300 -3.002 -4.383 0.00 0.00 +0.000 Si ATOM 29 C LIG 1 3.146 -2.979 -4.742 0.00 0.00 +0.000 C ATOM 30 C LIG 1 0.874 -4.676 -3.630 0.00 0.00 +0.000 C BRANCH 28 31 ATOM 31 C LIG 1 0.371 -2.843 -6.011 0.00 0.00 +0.000 C ATOM 32 C LIG 1 0.790 -3.974 -6.975 0.00 0.00 +0.000 C ATOM 33 C LIG 1 0.685 -1.483 -6.674 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -1.151 -2.937 -5.767 0.00 0.00 +0.000 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 9 ENDMDL MODEL 5369 REMARK Name = DCSD005964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.877 -1.014 -0.191 0.00 0.00 +0.190 C ATOM 2 C LIG 1 0.620 -1.167 -0.522 0.00 0.00 +0.257 C ATOM 3 C LIG 1 1.446 0.097 -0.146 0.00 0.00 +0.312 C ATOM 4 O LIG 1 0.781 0.765 0.938 0.00 0.00 -0.323 OA ATOM 5 C LIG 1 -0.447 1.395 0.541 0.00 0.00 +0.177 C ATOM 6 O LIG 1 2.626 -0.305 0.292 0.00 0.00 -0.186 OA ATOM 7 C LIG 1 -1.341 0.442 -0.278 0.00 0.00 +0.176 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 -1.124 -1.505 1.126 0.00 0.00 -0.345 OA BRANCH 8 9 ATOM 9 C LIG 1 -2.483 -1.877 1.288 0.00 0.00 +0.169 C BRANCH 9 13 ATOM 10 C LIG 1 -3.070 -3.328 5.283 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -3.237 -1.972 5.002 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -3.046 -1.500 3.703 0.00 0.00 -0.002 A ATOM 13 C LIG 1 -2.688 -2.385 2.685 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.521 -3.741 2.967 0.00 0.00 -0.002 A ATOM 15 C LIG 1 -2.712 -4.212 4.266 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 16 ATOM 16 O LIG 1 0.750 -1.393 -1.929 0.00 0.00 -0.444 OA BRANCH 16 17 ATOM 17 C LIG 1 0.659 -2.694 -2.325 0.00 0.00 +0.318 C ATOM 18 O LIG 1 0.479 -3.663 -1.600 0.00 0.00 -0.250 OA ATOM 19 C LIG 1 0.813 -2.778 -3.814 0.00 0.00 +0.121 C ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 5 20 ATOM 20 C LIG 1 -1.137 1.851 1.822 0.00 0.00 +0.175 C BRANCH 20 21 ATOM 21 O LIG 1 -2.324 2.539 1.474 0.00 0.00 -0.346 OA BRANCH 21 22 ATOM 22 C LIG 1 -3.025 2.997 2.625 0.00 0.00 +0.169 C BRANCH 22 23 ATOM 23 C LIG 1 -4.269 3.714 2.188 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -5.460 3.007 2.025 0.00 0.00 -0.002 A ATOM 25 C LIG 1 -6.616 3.674 1.619 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -6.581 5.046 1.375 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.390 5.753 1.538 0.00 0.00 -0.000 A ATOM 28 C LIG 1 -4.234 5.087 1.944 0.00 0.00 -0.002 A ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 5 20 BRANCH 7 29 ATOM 29 O LIG 1 -1.298 0.833 -1.653 0.00 0.00 -0.346 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.117 1.968 -1.894 0.00 0.00 +0.169 C BRANCH 30 31 ATOM 31 C LIG 1 -2.034 2.332 -3.348 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -2.933 1.775 -4.258 0.00 0.00 -0.002 A ATOM 33 C LIG 1 -2.856 2.112 -5.609 0.00 0.00 -0.000 A ATOM 34 C LIG 1 -1.881 3.007 -6.050 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -0.983 3.564 -5.140 0.00 0.00 -0.000 A ATOM 36 C LIG 1 -1.059 3.227 -3.789 0.00 0.00 -0.002 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 12 ENDMDL MODEL 5370 REMARK Name = DCSD005965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.954 -1.435 -1.205 0.00 0.00 +0.195 C ATOM 2 O LIG 1 -1.382 -0.831 -0.036 0.00 0.00 -0.347 OA ATOM 3 C LIG 1 -0.389 -0.718 0.987 0.00 0.00 +0.190 C ATOM 4 C LIG 1 0.863 0.082 0.524 0.00 0.00 +0.195 C ATOM 5 O LIG 1 0.552 1.504 0.406 0.00 0.00 -0.331 OA ATOM 6 C LIG 1 -0.010 2.074 1.555 0.00 0.00 +0.260 C ATOM 7 O LIG 1 -0.840 1.417 2.470 0.00 0.00 -0.325 OA ATOM 8 C LIG 1 1.353 -0.438 -0.793 0.00 0.00 +0.208 C ATOM 9 O LIG 1 2.497 -0.110 -1.194 0.00 0.00 -0.218 OA ATOM 10 C LIG 1 -0.886 0.182 2.008 0.00 0.00 +0.170 C ATOM 11 C LIG 1 0.436 -1.231 -1.589 0.00 0.00 +0.221 C ATOM 12 O LIG 1 0.881 -1.899 -2.558 0.00 0.00 -0.217 OA ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 0.063 3.497 1.663 0.00 0.00 +0.034 A ATOM 14 C LIG 1 -0.569 4.257 2.530 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -0.498 5.644 2.630 0.00 0.00 -0.000 A ATOM 16 C LIG 1 0.211 6.237 1.853 0.00 0.00 -0.000 A ATOM 17 C LIG 1 0.944 5.569 0.877 0.00 0.00 -0.000 A ATOM 18 C LIG 1 0.861 4.364 0.815 0.00 0.00 +0.001 A ENDBRANCH 6 13 BRANCH 1 19 ATOM 19 S LIG 1 -2.182 -2.095 -2.237 0.00 0.00 -0.110 S BRANCH 19 21 ATOM 20 C LIG 1 -3.092 -3.875 -0.247 0.00 0.00 +0.012 C ATOM 21 C LIG 1 -3.301 -2.574 -1.022 0.00 0.00 +0.050 C ATOM 22 C LIG 1 -4.517 -1.703 -0.703 0.00 0.00 +0.012 C ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 3 ENDMDL MODEL 5371 REMARK Name = DCSD005966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.876 1.771 0.712 0.00 0.00 +0.206 C ATOM 2 O LIG 1 -1.465 0.766 -0.035 0.00 0.00 -0.346 OA ATOM 3 C LIG 1 -1.119 -0.572 0.349 0.00 0.00 +0.191 C ATOM 4 C LIG 1 0.416 -0.835 0.374 0.00 0.00 +0.206 C ATOM 5 O LIG 1 0.962 -0.926 -0.972 0.00 0.00 -0.330 OA ATOM 6 C LIG 1 0.306 -1.839 -1.806 0.00 0.00 +0.260 C ATOM 7 O LIG 1 -1.053 -2.165 -1.753 0.00 0.00 -0.325 OA ATOM 8 C LIG 1 1.109 0.260 1.098 0.00 0.00 +0.235 C ATOM 9 C LIG 1 -1.496 -1.469 -0.724 0.00 0.00 +0.170 C ATOM 10 C LIG 1 0.419 1.497 1.284 0.00 0.00 +0.248 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.025 -2.280 -2.959 0.00 0.00 +0.034 A ATOM 12 C LIG 1 0.546 -2.963 -3.976 0.00 0.00 +0.001 A ATOM 13 C LIG 1 1.251 -3.393 -5.098 0.00 0.00 -0.000 A ATOM 14 C LIG 1 2.427 -3.126 -5.170 0.00 0.00 -0.000 A ATOM 15 C LIG 1 3.075 -2.408 -4.170 0.00 0.00 -0.000 A ATOM 16 C LIG 1 2.436 -2.048 -3.209 0.00 0.00 +0.001 A ENDBRANCH 6 11 BRANCH 1 17 ATOM 17 S LIG 1 -1.559 3.351 0.627 0.00 0.00 -0.109 S BRANCH 17 19 ATOM 18 C LIG 1 -4.053 2.498 1.635 0.00 0.00 +0.012 C ATOM 19 C LIG 1 -3.212 2.913 0.428 0.00 0.00 +0.050 C ATOM 20 C LIG 1 -3.857 2.935 -0.958 0.00 0.00 +0.012 C ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 8 21 ATOM 21 O LIG 1 2.338 0.039 1.661 0.00 0.00 -0.446 OA BRANCH 21 22 ATOM 22 C LIG 1 3.360 0.603 0.966 0.00 0.00 +0.318 C ATOM 23 O LIG 1 3.382 1.264 -0.056 0.00 0.00 -0.250 OA ATOM 24 C LIG 1 4.736 0.361 1.568 0.00 0.00 +0.121 C ENDBRANCH 21 22 ENDBRANCH 8 21 BRANCH 10 25 ATOM 25 O LIG 1 0.995 2.402 2.143 0.00 0.00 -0.445 OA BRANCH 25 26 ATOM 26 C LIG 1 0.756 2.126 3.449 0.00 0.00 +0.318 C ATOM 27 O LIG 1 0.133 1.234 3.996 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 1.375 3.123 4.418 0.00 0.00 +0.121 C ENDBRANCH 25 26 ENDBRANCH 10 25 TORSDOF 7 ENDMDL MODEL 5372 REMARK Name = DCSD005967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.248 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.281 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.333 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.314 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.196 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.226 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.216 OA ATOM 8 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 1 9 ATOM 9 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.442 OA BRANCH 9 10 ATOM 10 C LIG 1 3.314 -1.318 -0.489 0.00 0.00 +0.341 C ATOM 11 O LIG 1 3.761 -0.794 0.520 0.00 0.00 -0.245 OA BRANCH 10 15 ATOM 12 C LIG 1 5.562 -4.025 -2.915 0.00 0.00 +0.000 A ATOM 13 C LIG 1 4.579 -3.222 -3.494 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.845 -2.339 -2.702 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.095 -2.258 -1.332 0.00 0.00 +0.076 A ATOM 16 C LIG 1 5.078 -3.061 -0.754 0.00 0.00 +0.006 A ATOM 17 C LIG 1 5.812 -3.945 -1.546 0.00 0.00 +0.000 A ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 2 18 ATOM 18 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.439 OA BRANCH 18 19 ATOM 19 C LIG 1 1.067 -2.626 2.409 0.00 0.00 +0.341 C ATOM 20 O LIG 1 0.123 -3.360 2.161 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 C LIG 1 2.079 -2.925 3.453 0.00 0.00 +0.076 A ATOM 22 C LIG 1 2.719 -1.883 4.124 0.00 0.00 +0.006 A ATOM 23 C LIG 1 3.670 -2.165 5.105 0.00 0.00 +0.000 A ATOM 24 C LIG 1 3.983 -3.489 5.413 0.00 0.00 +0.000 A ATOM 25 C LIG 1 3.343 -4.531 4.742 0.00 0.00 +0.000 A ATOM 26 C LIG 1 2.392 -4.249 3.762 0.00 0.00 +0.006 A ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 2 18 BRANCH 3 27 ATOM 27 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.450 OA BRANCH 27 28 ATOM 28 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.142 A ATOM 29 C LIG 1 -0.197 1.236 4.483 0.00 0.00 +0.040 A ATOM 30 C LIG 1 -0.902 1.694 5.596 0.00 0.00 +0.040 A ATOM 31 C LIG 1 -2.184 2.223 5.441 0.00 0.00 +0.139 A ATOM 32 C LIG 1 -2.761 2.292 4.173 0.00 0.00 +0.040 A ATOM 33 C LIG 1 -2.056 1.833 3.060 0.00 0.00 +0.040 A BRANCH 31 34 ATOM 34 O LIG 1 -2.872 2.670 6.527 0.00 0.00 -0.471 OA ATOM 35 C LIG 1 -4.177 3.197 6.296 0.00 0.00 +0.253 C ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 3 27 BRANCH 5 36 ATOM 36 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.241 C BRANCH 36 37 ATOM 37 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.443 OA BRANCH 37 38 ATOM 38 C LIG 1 -3.837 3.079 -1.419 0.00 0.00 +0.341 C ATOM 39 O LIG 1 -3.960 3.073 -2.634 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 C LIG 1 -4.792 3.759 -0.508 0.00 0.00 +0.076 A ATOM 41 C LIG 1 -4.347 4.278 0.708 0.00 0.00 +0.006 A ATOM 42 C LIG 1 -5.245 4.916 1.564 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.587 5.036 1.204 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.032 4.518 -0.012 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -6.135 3.879 -0.868 0.00 0.00 +0.006 A ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 14 ENDMDL MODEL 5373 REMARK Name = DCSD005968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.254 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.250 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.206 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.338 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.193 C ATOM 6 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.242 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.771 -1.456 2.050 0.00 0.00 -0.441 OA BRANCH 7 8 ATOM 8 C LIG 1 1.545 -1.258 3.151 0.00 0.00 +0.341 C ATOM 9 O LIG 1 2.074 -0.208 3.480 0.00 0.00 -0.245 OA BRANCH 8 13 ATOM 10 C LIG 1 1.918 -4.875 5.399 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.161 -4.857 4.227 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.039 -3.676 3.494 0.00 0.00 +0.006 A ATOM 13 C LIG 1 1.674 -2.514 3.932 0.00 0.00 +0.076 A ATOM 14 C LIG 1 2.431 -2.532 5.104 0.00 0.00 +0.006 A ATOM 15 C LIG 1 2.553 -3.713 5.837 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 16 ATOM 16 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.442 OA BRANCH 16 17 ATOM 17 C LIG 1 3.034 -1.920 0.209 0.00 0.00 +0.341 C ATOM 18 O LIG 1 2.376 -2.934 0.382 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 C LIG 1 4.516 -1.887 0.293 0.00 0.00 +0.076 A ATOM 20 C LIG 1 5.238 -0.972 -0.474 0.00 0.00 +0.006 A ATOM 21 C LIG 1 6.630 -0.942 -0.395 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.301 -1.825 0.451 0.00 0.00 +0.000 A ATOM 23 C LIG 1 6.579 -2.740 1.218 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.186 -2.771 1.139 0.00 0.00 +0.006 A ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 3 25 ATOM 25 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.108 S BRANCH 25 26 ATOM 26 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.060 C ATOM 27 C LIG 1 0.991 1.619 -5.133 0.00 0.00 +0.013 C ENDBRANCH 25 26 ENDBRANCH 3 25 BRANCH 5 28 ATOM 28 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.215 C BRANCH 28 29 ATOM 29 O LIG 1 -2.751 2.577 -0.906 0.00 0.00 -0.218 OA ATOM 30 H LIG 1 -3.698 2.781 -0.989 0.00 0.00 +0.000 HD ENDBRANCH 28 29 ENDBRANCH 5 28 BRANCH 6 31 ATOM 31 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.443 OA BRANCH 31 32 ATOM 32 C LIG 1 -1.754 -0.591 3.291 0.00 0.00 +0.341 C ATOM 33 O LIG 1 -1.800 -1.778 3.007 0.00 0.00 -0.245 OA BRANCH 32 34 ATOM 34 C LIG 1 -2.161 -0.054 4.614 0.00 0.00 +0.076 A ATOM 35 C LIG 1 -2.682 1.237 4.712 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -3.065 1.742 5.955 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.928 0.956 7.099 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -2.407 -0.335 7.001 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -2.024 -0.839 5.758 0.00 0.00 +0.006 A ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 13 ENDMDL MODEL 5374 REMARK Name = DCSD005969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.245 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.249 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.206 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.337 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.194 C ATOM 6 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.226 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.216 OA ATOM 8 H LIG 1 -0.806 1.189 2.712 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 1 9 ATOM 9 O LIG 1 0.771 -1.456 2.050 0.00 0.00 -0.443 OA BRANCH 9 10 ATOM 10 C LIG 1 1.949 -1.498 2.728 0.00 0.00 +0.341 C ATOM 11 O LIG 1 2.836 -0.659 2.683 0.00 0.00 -0.245 OA BRANCH 10 15 ATOM 12 C LIG 1 2.191 -5.038 5.111 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.950 -4.458 4.848 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.871 -3.303 4.070 0.00 0.00 +0.006 A ATOM 15 C LIG 1 2.033 -2.728 3.555 0.00 0.00 +0.076 A ATOM 16 C LIG 1 3.274 -3.308 3.818 0.00 0.00 +0.006 A ATOM 17 C LIG 1 3.353 -4.464 4.596 0.00 0.00 +0.000 A ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 2 18 ATOM 18 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.442 OA BRANCH 18 19 ATOM 19 C LIG 1 3.083 -1.885 -0.421 0.00 0.00 +0.341 C ATOM 20 O LIG 1 2.469 -2.869 -0.804 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 C LIG 1 4.560 -1.857 -0.267 0.00 0.00 +0.076 A ATOM 22 C LIG 1 5.257 -0.662 -0.446 0.00 0.00 +0.006 A ATOM 23 C LIG 1 6.644 -0.636 -0.300 0.00 0.00 +0.000 A ATOM 24 C LIG 1 7.334 -1.804 0.023 0.00 0.00 +0.000 A ATOM 25 C LIG 1 6.637 -2.999 0.202 0.00 0.00 +0.000 A ATOM 26 C LIG 1 5.250 -3.025 0.057 0.00 0.00 +0.006 A ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 2 18 BRANCH 3 27 ATOM 27 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.108 S BRANCH 27 28 ATOM 28 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.060 C ATOM 29 C LIG 1 0.991 1.619 -5.133 0.00 0.00 +0.013 C ENDBRANCH 27 28 ENDBRANCH 3 27 BRANCH 5 30 ATOM 30 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.241 C BRANCH 30 31 ATOM 31 O LIG 1 -2.751 2.577 -0.906 0.00 0.00 -0.443 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.016 3.017 -1.164 0.00 0.00 +0.341 C ATOM 33 O LIG 1 -5.041 2.573 -0.670 0.00 0.00 -0.245 OA BRANCH 32 34 ATOM 34 C LIG 1 -4.002 4.131 -2.146 0.00 0.00 +0.076 A ATOM 35 C LIG 1 -2.790 4.585 -2.668 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -2.776 5.631 -3.590 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.974 6.223 -3.991 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.186 5.769 -3.469 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.199 4.723 -2.547 0.00 0.00 +0.006 A ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 13 ENDMDL MODEL 5375 REMARK Name = DCSD005970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.309 0.089 1.222 0.00 0.00 +0.256 C ATOM 2 C LIG 1 0.043 -1.256 0.576 0.00 0.00 +0.271 C ATOM 3 C LIG 1 -0.294 -1.260 -0.936 0.00 0.00 +0.313 C ATOM 4 O LIG 1 0.349 -0.133 -1.559 0.00 0.00 -0.321 OA ATOM 5 C LIG 1 -0.099 1.127 -1.057 0.00 0.00 +0.205 C ATOM 6 O LIG 1 0.232 -2.350 -1.470 0.00 0.00 -0.186 OA ATOM 7 C LIG 1 0.263 1.260 0.423 0.00 0.00 +0.243 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 0.242 0.101 2.541 0.00 0.00 -0.441 OA BRANCH 8 9 ATOM 9 C LIG 1 -0.452 0.818 3.464 0.00 0.00 +0.341 C ATOM 10 O LIG 1 -1.484 1.441 3.268 0.00 0.00 -0.245 OA BRANCH 9 14 ATOM 11 C LIG 1 1.486 0.627 7.269 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.239 0.542 6.098 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.607 0.604 4.856 0.00 0.00 +0.006 A ATOM 14 C LIG 1 0.222 0.752 4.785 0.00 0.00 +0.076 A ATOM 15 C LIG 1 -0.531 0.837 5.957 0.00 0.00 +0.006 A ATOM 16 C LIG 1 0.101 0.775 7.198 0.00 0.00 +0.000 A ENDBRANCH 9 14 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 O LIG 1 -0.715 -2.276 1.234 0.00 0.00 -0.440 OA BRANCH 17 18 ATOM 18 C LIG 1 -0.149 -2.804 2.349 0.00 0.00 +0.341 C ATOM 19 O LIG 1 0.929 -2.492 2.830 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 C LIG 1 -1.030 -3.847 2.934 0.00 0.00 +0.076 A ATOM 21 C LIG 1 -1.869 -4.595 2.108 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -2.696 -5.574 2.657 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.685 -5.805 4.033 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -1.846 -5.057 4.859 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.019 -4.078 4.309 0.00 0.00 +0.006 A ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 5 26 ATOM 26 C LIG 1 0.560 2.216 -1.898 0.00 0.00 +0.245 C BRANCH 26 27 ATOM 27 O LIG 1 1.981 2.118 -1.756 0.00 0.00 -0.415 OA BRANCH 27 28 ATOM 28 C LIG 1 2.665 3.290 -1.876 0.00 0.00 +0.512 C ATOM 29 O LIG 1 2.175 4.391 -2.089 0.00 0.00 -0.203 OA BRANCH 28 30 ATOM 30 O LIG 1 4.000 3.034 -1.716 0.00 0.00 -0.417 OA BRANCH 30 31 ATOM 31 C LIG 1 4.866 4.151 -1.809 0.00 0.00 +0.221 C BRANCH 31 32 ATOM 32 C LIG 1 6.083 3.899 -0.927 0.00 0.00 +0.088 C ATOM 33 C LIG 1 5.708 3.573 0.511 0.00 0.00 -0.015 A ATOM 34 C LIG 1 6.217 2.307 0.878 0.00 0.00 -0.004 A ATOM 35 C LIG 1 6.919 1.740 -0.253 0.00 0.00 -0.004 A ATOM 36 C LIG 1 7.582 0.532 -0.390 0.00 0.00 -0.000 A ATOM 37 C LIG 1 8.184 0.240 -1.617 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.121 1.149 -2.686 0.00 0.00 -0.000 A ATOM 39 C LIG 1 7.453 2.368 -2.549 0.00 0.00 -0.004 A ATOM 40 C LIG 1 6.004 1.803 2.151 0.00 0.00 -0.000 A ATOM 41 C LIG 1 5.279 2.580 3.059 0.00 0.00 +0.000 A ATOM 42 C LIG 1 4.780 3.841 2.693 0.00 0.00 -0.000 A ATOM 43 C LIG 1 4.994 4.349 1.410 0.00 0.00 -0.004 A ATOM 44 C LIG 1 6.853 2.650 -1.333 0.00 0.00 -0.015 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 5 26 BRANCH 7 45 ATOM 45 O LIG 1 -0.270 2.483 0.923 0.00 0.00 -0.443 OA BRANCH 45 46 ATOM 46 C LIG 1 0.636 3.368 1.419 0.00 0.00 +0.341 C ATOM 47 O LIG 1 1.845 3.206 1.471 0.00 0.00 -0.245 OA BRANCH 46 48 ATOM 48 C LIG 1 -0.044 4.595 1.906 0.00 0.00 +0.076 A ATOM 49 C LIG 1 -1.431 4.708 1.812 0.00 0.00 +0.006 A ATOM 50 C LIG 1 -2.069 5.861 2.270 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -1.321 6.900 2.821 0.00 0.00 +0.000 A ATOM 52 C LIG 1 0.067 6.787 2.915 0.00 0.00 +0.000 A ATOM 53 C LIG 1 0.705 5.635 2.457 0.00 0.00 +0.006 A ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 7 45 TORSDOF 15 ENDMDL MODEL 5376 REMARK Name = DCSD005971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.603 -0.020 0.539 0.00 0.00 +0.260 C ATOM 2 O LIG 1 3.083 -1.145 -0.201 0.00 0.00 -0.324 OA ATOM 3 C LIG 1 2.069 -1.667 -1.062 0.00 0.00 +0.180 C ATOM 4 C LIG 1 0.811 -1.999 -0.269 0.00 0.00 +0.211 C ATOM 5 C LIG 1 0.388 -0.826 0.608 0.00 0.00 +0.180 C ATOM 6 O LIG 1 1.493 -0.351 1.378 0.00 0.00 -0.324 OA ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 5.784 1.276 3.090 0.00 0.00 +0.000 A ATOM 8 C LIG 1 5.664 -0.073 2.753 0.00 0.00 -0.000 A ATOM 9 C LIG 1 4.627 -0.495 1.921 0.00 0.00 +0.001 A ATOM 10 C LIG 1 3.709 0.432 1.426 0.00 0.00 +0.034 A ATOM 11 C LIG 1 3.828 1.780 1.763 0.00 0.00 +0.001 A ATOM 12 C LIG 1 4.865 2.202 2.595 0.00 0.00 -0.000 A ENDBRANCH 1 10 BRANCH 4 13 ATOM 13 O LIG 1 1.075 -3.114 0.582 0.00 0.00 -0.218 OA ATOM 14 H LIG 1 1.341 -3.844 0.003 0.00 0.00 +0.000 HD ENDBRANCH 4 13 TORSDOF 2 ENDMDL MODEL 5377 REMARK Name = DCSD005972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.121 -0.679 -0.448 0.00 0.00 +0.175 C ATOM 2 C LIG 1 1.059 -0.491 1.094 0.00 0.00 +0.290 C ATOM 3 O LIG 1 0.347 0.726 1.388 0.00 0.00 -0.324 OA ATOM 4 C LIG 1 -1.009 0.713 0.940 0.00 0.00 +0.183 C ATOM 5 C LIG 1 -1.052 0.620 -0.586 0.00 0.00 +0.213 C ATOM 6 O LIG 1 2.292 -0.332 1.546 0.00 0.00 -0.188 OA ATOM 7 C LIG 1 -0.280 -0.606 -1.076 0.00 0.00 +0.208 C ENDROOT BRANCH 1 13 ATOM 8 C LIG 1 4.162 -5.546 -2.253 0.00 0.00 +0.000 A ATOM 9 C LIG 1 4.160 -4.150 -2.332 0.00 0.00 +0.005 A ATOM 10 C LIG 1 3.144 -3.485 -1.677 0.00 0.00 +0.058 A ATOM 11 C LIG 1 2.872 -2.052 -1.575 0.00 0.00 +0.255 C ATOM 12 O LIG 1 3.554 -1.188 -2.095 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 1.737 -1.946 -0.803 0.00 0.00 -0.217 N ATOM 14 C LIG 1 1.247 -3.168 -0.402 0.00 0.00 +0.255 C ATOM 15 O LIG 1 0.273 -3.447 0.272 0.00 0.00 -0.270 OA ATOM 16 C LIG 1 2.162 -4.160 -0.968 0.00 0.00 +0.058 A ATOM 17 C LIG 1 2.143 -5.537 -0.877 0.00 0.00 +0.005 A ATOM 18 C LIG 1 3.163 -6.232 -1.533 0.00 0.00 +0.000 A ENDBRANCH 1 13 BRANCH 5 19 ATOM 19 O LIG 1 -2.411 0.527 -1.005 0.00 0.00 -0.218 OA ATOM 20 H LIG 1 -2.767 -0.285 -0.612 0.00 0.00 +0.000 HD ENDBRANCH 5 19 BRANCH 7 21 ATOM 21 O LIG 1 -0.133 -0.525 -2.495 0.00 0.00 -0.218 OA ATOM 22 H LIG 1 0.378 0.280 -2.670 0.00 0.00 +0.000 HD ENDBRANCH 7 21 BRANCH 4 23 ATOM 23 C LIG 1 -1.670 1.992 1.446 0.00 0.00 +0.214 C BRANCH 23 24 ATOM 24 O LIG 1 -1.602 2.004 2.860 0.00 0.00 -0.218 OA ATOM 25 H LIG 1 -2.028 2.825 3.159 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 5 ENDMDL MODEL 5378 REMARK Name = DCSD005973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.334 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.312 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.206 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.243 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.281 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.432 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.836 1.465 3.087 0.00 0.00 +0.264 C ATOM 9 N LIG 1 -2.123 1.562 3.001 0.00 0.00 -0.108 NA ATOM 10 H LIG 1 -2.450 1.125 2.133 0.00 0.00 +0.000 HD BRANCH 8 11 ATOM 11 C LIG 1 -0.006 1.995 4.230 0.00 0.00 +0.268 C ATOM 12 CL LIG 1 1.143 3.186 3.580 0.00 0.00 -0.073 Cl ATOM 13 CL LIG 1 0.858 0.631 4.973 0.00 0.00 -0.073 Cl ATOM 14 CL LIG 1 -1.037 2.776 5.451 0.00 0.00 -0.073 Cl ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 ATOM 15 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.242 C BRANCH 15 16 ATOM 16 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.446 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.839 3.080 -1.427 0.00 0.00 +0.318 C ATOM 18 O LIG 1 -3.959 3.072 -2.645 0.00 0.00 -0.250 OA ATOM 19 C LIG 1 -4.795 3.760 -0.495 0.00 0.00 +0.121 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 3 15 BRANCH 4 20 ATOM 20 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 1.601 0.766 -3.193 0.00 0.00 +0.318 C ATOM 22 O LIG 1 1.495 -0.399 -3.552 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 2.377 1.807 -3.940 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 4 20 BRANCH 5 24 ATOM 24 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.444 OA BRANCH 24 25 ATOM 25 C LIG 1 3.318 -1.315 -0.482 0.00 0.00 +0.318 C ATOM 26 O LIG 1 3.763 -0.788 0.529 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 4.093 -2.267 -1.342 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 5 24 BRANCH 6 28 ATOM 28 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.442 OA BRANCH 28 29 ATOM 29 C LIG 1 1.061 -2.631 2.409 0.00 0.00 +0.318 C ATOM 30 O LIG 1 0.114 -3.365 2.157 0.00 0.00 -0.250 OA ATOM 31 C LIG 1 2.092 -2.921 3.457 0.00 0.00 +0.121 C ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 12 ENDMDL MODEL 5379 REMARK Name = DCSD005974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.220 1.210 -0.768 0.00 0.00 +0.196 C ATOM 2 C LIG 1 -0.950 1.196 0.580 0.00 0.00 +0.313 C ATOM 3 O LIG 1 -1.418 -0.121 0.887 0.00 0.00 -0.314 OA ATOM 4 C LIG 1 -0.366 -1.086 0.982 0.00 0.00 +0.206 C ATOM 5 C LIG 1 0.394 -1.192 -0.345 0.00 0.00 +0.241 C ATOM 6 C LIG 1 0.907 0.173 -0.811 0.00 0.00 +0.236 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 1.384 6.698 -2.640 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.559 5.616 -2.962 0.00 0.00 +0.005 A ATOM 9 C LIG 1 0.593 4.527 -2.117 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -0.140 3.263 -2.183 0.00 0.00 +0.255 C ATOM 11 O LIG 1 -0.935 2.978 -3.059 0.00 0.00 -0.270 OA ATOM 12 N LIG 1 0.271 2.532 -1.085 0.00 0.00 -0.214 N ATOM 13 C LIG 1 1.204 3.209 -0.325 0.00 0.00 +0.255 C ATOM 14 O LIG 1 1.781 2.873 0.693 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 1.405 4.494 -0.993 0.00 0.00 +0.058 A ATOM 16 C LIG 1 2.228 5.550 -0.656 0.00 0.00 +0.005 A ATOM 17 C LIG 1 2.210 6.665 -1.498 0.00 0.00 +0.000 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 O LIG 1 -2.016 2.145 0.572 0.00 0.00 -0.422 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.448 2.557 1.800 0.00 0.00 +0.319 C ATOM 20 O LIG 1 -2.010 2.190 2.882 0.00 0.00 -0.250 OA ATOM 21 C LIG 1 -3.562 3.546 1.637 0.00 0.00 +0.121 C ENDBRANCH 18 19 ENDBRANCH 2 18 BRANCH 4 22 ATOM 22 C LIG 1 -1.011 -2.410 1.381 0.00 0.00 +0.242 C BRANCH 22 23 ATOM 23 O LIG 1 -1.930 -2.785 0.372 0.00 0.00 -0.446 OA BRANCH 23 24 ATOM 24 C LIG 1 -2.601 -3.962 0.577 0.00 0.00 +0.318 C ATOM 25 O LIG 1 -2.473 -4.701 1.544 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 -3.535 -4.229 -0.565 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 BRANCH 5 27 ATOM 27 O LIG 1 1.518 -2.059 -0.204 0.00 0.00 -0.446 OA BRANCH 27 28 ATOM 28 C LIG 1 1.531 -3.148 -1.027 0.00 0.00 +0.318 C ATOM 29 O LIG 1 0.679 -3.438 -1.857 0.00 0.00 -0.250 OA ATOM 30 C LIG 1 2.763 -3.962 -0.770 0.00 0.00 +0.121 C ENDBRANCH 27 28 ENDBRANCH 5 27 BRANCH 6 31 ATOM 31 O LIG 1 1.375 0.058 -2.156 0.00 0.00 -0.446 OA BRANCH 31 32 ATOM 32 C LIG 1 2.690 -0.277 -2.295 0.00 0.00 +0.318 C ATOM 33 O LIG 1 3.485 -0.482 -1.387 0.00 0.00 -0.250 OA ATOM 34 C LIG 1 3.038 -0.362 -3.750 0.00 0.00 +0.121 C ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 10 ENDMDL MODEL 5380 REMARK Name = DCSD005975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.444 0.859 0.392 0.00 0.00 +0.171 C ATOM 2 O LIG 1 -1.899 0.400 -0.821 0.00 0.00 -0.325 OA ATOM 3 C LIG 1 -1.248 -0.789 -1.113 0.00 0.00 +0.292 C ATOM 4 O LIG 1 -1.377 -1.606 -2.057 0.00 0.00 -0.188 OA ATOM 5 C LIG 1 -0.240 -1.117 -0.040 0.00 0.00 +0.221 C ATOM 6 O LIG 1 1.089 -0.913 -0.518 0.00 0.00 -0.336 OA ATOM 7 C LIG 1 1.716 0.051 0.334 0.00 0.00 +0.187 C ATOM 8 O LIG 1 0.770 0.573 1.272 0.00 0.00 -0.338 OA ATOM 9 C LIG 1 2.861 -0.642 1.110 0.00 0.00 +0.061 C ATOM 10 C LIG 1 2.253 1.213 -0.535 0.00 0.00 +0.061 C ATOM 11 C LIG 1 -0.474 -0.067 1.031 0.00 0.00 +0.194 C ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 -1.415 4.942 2.493 0.00 0.00 +0.061 C ATOM 13 C LIG 1 -2.408 3.758 2.318 0.00 0.00 +0.188 C ATOM 14 O LIG 1 -1.626 2.503 2.192 0.00 0.00 -0.332 OA ATOM 15 C LIG 1 -2.007 2.038 0.948 0.00 0.00 +0.176 C ATOM 16 C LIG 1 -2.908 2.941 0.419 0.00 0.00 +0.177 C ATOM 17 O LIG 1 -3.236 4.005 1.124 0.00 0.00 -0.332 OA ATOM 18 C LIG 1 -3.341 3.637 3.557 0.00 0.00 +0.061 C ENDBRANCH 1 15 TORSDOF 1 ENDMDL MODEL 5381 REMARK Name = DCSD005977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.220 1.210 -0.768 0.00 0.00 +0.196 C ATOM 2 C LIG 1 -0.950 1.196 0.580 0.00 0.00 +0.312 C ATOM 3 O LIG 1 -1.418 -0.121 0.887 0.00 0.00 -0.314 OA ATOM 4 C LIG 1 -0.366 -1.086 0.982 0.00 0.00 +0.206 C ATOM 5 C LIG 1 0.394 -1.192 -0.345 0.00 0.00 +0.241 C ATOM 6 C LIG 1 0.907 0.173 -0.811 0.00 0.00 +0.236 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 1.384 6.698 -2.640 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.559 5.616 -2.962 0.00 0.00 +0.005 A ATOM 9 C LIG 1 0.593 4.527 -2.117 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -0.140 3.263 -2.183 0.00 0.00 +0.255 C ATOM 11 O LIG 1 -0.935 2.978 -3.059 0.00 0.00 -0.270 OA ATOM 12 N LIG 1 0.271 2.532 -1.085 0.00 0.00 -0.214 N ATOM 13 C LIG 1 1.204 3.209 -0.325 0.00 0.00 +0.255 C ATOM 14 O LIG 1 1.781 2.873 0.693 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 1.405 4.494 -0.993 0.00 0.00 +0.058 A ATOM 16 C LIG 1 2.228 5.550 -0.656 0.00 0.00 +0.005 A ATOM 17 C LIG 1 2.210 6.665 -1.498 0.00 0.00 +0.000 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 O LIG 1 -2.016 2.145 0.572 0.00 0.00 -0.434 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.484 2.588 1.777 0.00 0.00 +0.264 C ATOM 20 N LIG 1 -2.457 1.857 2.842 0.00 0.00 -0.108 NA ATOM 21 H LIG 1 -2.046 0.942 2.628 0.00 0.00 +0.000 HD BRANCH 19 22 ATOM 22 C LIG 1 -3.022 3.997 1.713 0.00 0.00 +0.268 C ATOM 23 CL LIG 1 -4.362 4.033 0.545 0.00 0.00 -0.073 Cl ATOM 24 CL LIG 1 -1.706 5.074 1.191 0.00 0.00 -0.073 Cl ATOM 25 CL LIG 1 -3.614 4.521 3.306 0.00 0.00 -0.073 Cl ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 2 18 BRANCH 4 26 ATOM 26 C LIG 1 -1.011 -2.410 1.381 0.00 0.00 +0.242 C BRANCH 26 27 ATOM 27 O LIG 1 -1.930 -2.785 0.372 0.00 0.00 -0.446 OA BRANCH 27 28 ATOM 28 C LIG 1 -2.601 -3.962 0.577 0.00 0.00 +0.318 C ATOM 29 O LIG 1 -2.473 -4.701 1.544 0.00 0.00 -0.250 OA ATOM 30 C LIG 1 -3.535 -4.229 -0.565 0.00 0.00 +0.121 C ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 4 26 BRANCH 5 31 ATOM 31 O LIG 1 1.518 -2.059 -0.204 0.00 0.00 -0.446 OA BRANCH 31 32 ATOM 32 C LIG 1 1.531 -3.148 -1.027 0.00 0.00 +0.318 C ATOM 33 O LIG 1 0.679 -3.438 -1.857 0.00 0.00 -0.250 OA ATOM 34 C LIG 1 2.763 -3.962 -0.770 0.00 0.00 +0.121 C ENDBRANCH 31 32 ENDBRANCH 5 31 BRANCH 6 35 ATOM 35 O LIG 1 1.375 0.058 -2.156 0.00 0.00 -0.446 OA BRANCH 35 36 ATOM 36 C LIG 1 2.690 -0.277 -2.295 0.00 0.00 +0.318 C ATOM 37 O LIG 1 3.485 -0.482 -1.387 0.00 0.00 -0.250 OA ATOM 38 C LIG 1 3.038 -0.362 -3.750 0.00 0.00 +0.121 C ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 11 ENDMDL MODEL 5382 REMARK Name = DCSD005978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.734 0.713 0.778 0.00 0.00 +0.154 C ATOM 2 C LIG 1 -1.196 0.453 -0.668 0.00 0.00 +0.188 C ATOM 3 O LIG 1 -0.523 -0.677 -1.230 0.00 0.00 -0.340 OA ATOM 4 C LIG 1 0.898 -0.517 -1.287 0.00 0.00 +0.182 C ATOM 5 C LIG 1 1.459 -0.376 0.130 0.00 0.00 +0.213 C ATOM 6 C LIG 1 0.798 0.811 0.835 0.00 0.00 +0.206 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -3.443 5.345 3.498 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -3.267 3.961 3.583 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -2.485 3.366 2.615 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -2.120 1.962 2.434 0.00 0.00 +0.255 C ATOM 11 O LIG 1 -2.486 1.060 3.165 0.00 0.00 -0.270 OA ATOM 12 N LIG 1 -1.321 1.926 1.310 0.00 0.00 -0.219 N ATOM 13 C LIG 1 -1.143 3.173 0.749 0.00 0.00 +0.255 C ATOM 14 O LIG 1 -0.514 3.510 -0.237 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 -1.894 4.099 1.596 0.00 0.00 +0.058 A ATOM 16 C LIG 1 -2.054 5.465 1.492 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -2.843 6.090 2.462 0.00 0.00 +0.000 A ENDBRANCH 1 12 BRANCH 5 18 ATOM 18 O LIG 1 2.869 -0.146 0.079 0.00 0.00 -0.218 OA ATOM 19 H LIG 1 2.993 0.676 -0.418 0.00 0.00 +0.000 HD ENDBRANCH 5 18 BRANCH 6 20 ATOM 20 O LIG 1 1.223 0.861 2.195 0.00 0.00 -0.218 OA ATOM 21 H LIG 1 0.914 0.042 2.611 0.00 0.00 +0.000 HD ENDBRANCH 6 20 BRANCH 2 22 ATOM 22 S LIG 1 -3.005 0.176 -0.731 0.00 0.00 -0.083 S BRANCH 22 23 ATOM 23 C LIG 1 -3.195 -0.085 -2.465 0.00 0.00 +0.027 A ATOM 24 C LIG 1 -3.712 -1.292 -2.936 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -3.862 -1.499 -4.307 0.00 0.00 -0.004 A ATOM 26 C LIG 1 -3.495 -0.498 -5.207 0.00 0.00 -0.022 A ATOM 27 C LIG 1 -3.658 -0.718 -6.674 0.00 0.00 +0.031 C ATOM 28 C LIG 1 -2.979 0.709 -4.737 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -2.829 0.915 -3.365 0.00 0.00 +0.006 A ENDBRANCH 22 23 ENDBRANCH 2 22 BRANCH 4 30 ATOM 30 C LIG 1 1.460 -1.723 -2.031 0.00 0.00 +0.214 C BRANCH 30 31 ATOM 31 O LIG 1 0.875 -1.772 -3.320 0.00 0.00 -0.218 OA ATOM 32 H LIG 1 1.248 -2.547 -3.773 0.00 0.00 +0.000 HD ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 7 ENDMDL MODEL 5383 REMARK Name = DCSD005979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.220 1.210 -0.768 0.00 0.00 +0.196 C ATOM 2 C LIG 1 -0.950 1.196 0.580 0.00 0.00 +0.311 C ATOM 3 O LIG 1 -1.418 -0.121 0.887 0.00 0.00 -0.314 OA ATOM 4 C LIG 1 -0.366 -1.086 0.982 0.00 0.00 +0.206 C ATOM 5 C LIG 1 0.394 -1.192 -0.345 0.00 0.00 +0.241 C ATOM 6 C LIG 1 0.907 0.173 -0.811 0.00 0.00 +0.236 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 1.384 6.698 -2.640 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.559 5.616 -2.962 0.00 0.00 +0.005 A ATOM 9 C LIG 1 0.593 4.527 -2.117 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -0.140 3.263 -2.183 0.00 0.00 +0.255 C ATOM 11 O LIG 1 -0.935 2.978 -3.059 0.00 0.00 -0.270 OA ATOM 12 N LIG 1 0.271 2.532 -1.085 0.00 0.00 -0.214 N ATOM 13 C LIG 1 1.204 3.209 -0.325 0.00 0.00 +0.255 C ATOM 14 O LIG 1 1.781 2.873 0.693 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 1.405 4.494 -0.993 0.00 0.00 +0.058 A ATOM 16 C LIG 1 2.228 5.550 -0.656 0.00 0.00 +0.005 A ATOM 17 C LIG 1 2.210 6.665 -1.498 0.00 0.00 +0.000 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 O LIG 1 -2.016 2.145 0.572 0.00 0.00 -0.451 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.324 2.730 1.770 0.00 0.00 +0.142 A ATOM 20 C LIG 1 -2.232 4.114 1.914 0.00 0.00 +0.040 A ATOM 21 C LIG 1 -2.544 4.711 3.135 0.00 0.00 +0.040 A ATOM 22 C LIG 1 -2.949 3.923 4.213 0.00 0.00 +0.139 A ATOM 23 C LIG 1 -3.042 2.539 4.069 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -2.729 1.942 2.847 0.00 0.00 +0.040 A BRANCH 22 25 ATOM 25 O LIG 1 -3.254 4.505 5.405 0.00 0.00 -0.471 OA ATOM 26 C LIG 1 -3.661 3.640 6.464 0.00 0.00 +0.253 C ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 2 18 BRANCH 4 27 ATOM 27 C LIG 1 -1.011 -2.410 1.381 0.00 0.00 +0.242 C BRANCH 27 28 ATOM 28 O LIG 1 -1.680 -2.231 2.616 0.00 0.00 -0.446 OA BRANCH 28 29 ATOM 29 C LIG 1 -2.317 -3.333 3.120 0.00 0.00 +0.318 C ATOM 30 O LIG 1 -2.355 -4.440 2.599 0.00 0.00 -0.250 OA ATOM 31 C LIG 1 -2.977 -2.997 4.423 0.00 0.00 +0.121 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 4 27 BRANCH 5 32 ATOM 32 O LIG 1 1.518 -2.059 -0.204 0.00 0.00 -0.446 OA BRANCH 32 33 ATOM 33 C LIG 1 1.531 -3.148 -1.027 0.00 0.00 +0.318 C ATOM 34 O LIG 1 0.679 -3.438 -1.857 0.00 0.00 -0.250 OA ATOM 35 C LIG 1 2.763 -3.962 -0.770 0.00 0.00 +0.121 C ENDBRANCH 32 33 ENDBRANCH 5 32 BRANCH 6 36 ATOM 36 O LIG 1 1.375 0.058 -2.156 0.00 0.00 -0.446 OA BRANCH 36 37 ATOM 37 C LIG 1 2.690 -0.277 -2.295 0.00 0.00 +0.318 C ATOM 38 O LIG 1 3.485 -0.482 -1.387 0.00 0.00 -0.250 OA ATOM 39 C LIG 1 3.038 -0.362 -3.750 0.00 0.00 +0.121 C ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 11 ENDMDL MODEL 5384 REMARK Name = DCSD005980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.244 0.976 6.296 0.00 0.00 +0.270 C ATOM 2 O LIG 1 1.556 2.098 7.120 0.00 0.00 -0.327 OA ATOM 3 C LIG 1 0.427 2.566 7.860 0.00 0.00 +0.160 C ATOM 4 C LIG 1 0.865 3.828 8.598 0.00 0.00 +0.036 C ATOM 5 C LIG 1 -0.067 1.478 8.819 0.00 0.00 +0.229 C ATOM 6 C LIG 1 -0.381 0.189 8.058 0.00 0.00 +0.229 C ATOM 7 C LIG 1 0.775 -0.207 7.142 0.00 0.00 +0.242 C ENDROOT BRANCH 6 8 ATOM 8 O LIG 1 -0.606 -0.854 9.008 0.00 0.00 -0.216 OA ATOM 9 H LIG 1 -0.801 -1.653 8.496 0.00 0.00 +0.000 HD ENDBRANCH 6 8 BRANCH 7 10 ATOM 10 O LIG 1 1.853 -0.670 7.954 0.00 0.00 -0.215 OA ATOM 11 H LIG 1 2.569 -0.913 7.347 0.00 0.00 +0.000 HD ENDBRANCH 7 10 BRANCH 1 12 ATOM 12 O LIG 1 0.189 1.316 5.397 0.00 0.00 -0.324 OA BRANCH 12 13 ATOM 13 C LIG 1 0.671 2.068 4.296 0.00 0.00 +0.171 C BRANCH 13 15 ATOM 14 C LIG 1 -0.857 3.637 3.090 0.00 0.00 -0.002 C ATOM 15 C LIG 1 -0.475 2.392 3.396 0.00 0.00 +0.006 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 5 16 ATOM 16 O LIG 1 -1.255 1.901 9.482 0.00 0.00 -0.447 OA BRANCH 16 17 ATOM 17 C LIG 1 -1.189 1.941 10.846 0.00 0.00 +0.318 C ATOM 18 O LIG 1 -0.218 1.651 11.531 0.00 0.00 -0.250 OA ATOM 19 C LIG 1 -2.502 2.402 11.403 0.00 0.00 +0.121 C ENDBRANCH 16 17 ENDBRANCH 5 16 TORSDOF 7 ENDMDL MODEL 5385 REMARK Name = DCSD005981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.375 -3.220 -1.299 0.00 0.00 +0.035 C ATOM 2 C LIG 1 0.130 -1.914 -0.651 0.00 0.00 +0.150 C ATOM 3 O LIG 1 -0.312 -0.760 -1.268 0.00 0.00 -0.335 OA ATOM 4 C LIG 1 0.495 0.405 -1.030 0.00 0.00 +0.286 C ATOM 5 O LIG 1 -0.207 1.572 -1.490 0.00 0.00 -0.316 OA ATOM 6 C LIG 1 -0.969 2.037 -0.359 0.00 0.00 +0.189 C ATOM 7 O LIG 1 -0.513 1.355 0.824 0.00 0.00 -0.336 OA ATOM 8 C LIG 1 -2.467 1.720 -0.580 0.00 0.00 +0.061 C ATOM 9 C LIG 1 -0.739 3.559 -0.192 0.00 0.00 +0.061 C ATOM 10 C LIG 1 0.718 0.719 0.445 0.00 0.00 +0.219 C ATOM 11 C LIG 1 0.985 -0.495 1.269 0.00 0.00 +0.210 C ATOM 12 O LIG 1 1.377 -0.360 2.453 0.00 0.00 -0.218 OA ATOM 13 C LIG 1 0.736 -1.784 0.658 0.00 0.00 +0.211 C ATOM 14 O LIG 1 1.140 -2.834 1.218 0.00 0.00 -0.218 OA ENDROOT TORSDOF 0 ENDMDL MODEL 5386 REMARK Name = DCSD005982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.907 0.173 -0.811 0.00 0.00 +0.236 C ATOM 2 C LIG 1 0.394 -1.192 -0.345 0.00 0.00 +0.240 C ATOM 3 C LIG 1 -0.366 -1.086 0.982 0.00 0.00 +0.195 C ATOM 4 O LIG 1 -1.418 -0.121 0.887 0.00 0.00 -0.315 OA ATOM 5 C LIG 1 -0.950 1.196 0.580 0.00 0.00 +0.311 C ATOM 6 C LIG 1 -0.220 1.210 -0.768 0.00 0.00 +0.196 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 0.271 2.532 -1.085 0.00 0.00 -0.214 N ATOM 8 C LIG 1 1.204 3.209 -0.325 0.00 0.00 +0.255 C ATOM 9 O LIG 1 1.781 2.873 0.693 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.405 4.494 -0.993 0.00 0.00 +0.058 A ATOM 11 C LIG 1 0.593 4.527 -2.117 0.00 0.00 +0.058 A ATOM 12 C LIG 1 0.559 5.616 -2.962 0.00 0.00 +0.005 A ATOM 13 C LIG 1 1.384 6.698 -2.640 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.210 6.665 -1.498 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.228 5.550 -0.656 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -0.140 3.263 -2.183 0.00 0.00 +0.255 C ATOM 17 O LIG 1 -0.935 2.978 -3.059 0.00 0.00 -0.270 OA ENDBRANCH 6 7 BRANCH 1 18 ATOM 18 O LIG 1 1.375 0.058 -2.156 0.00 0.00 -0.443 OA BRANCH 18 19 ATOM 19 C LIG 1 2.684 -0.275 -2.300 0.00 0.00 +0.341 C ATOM 20 O LIG 1 3.480 -0.481 -1.397 0.00 0.00 -0.245 OA BRANCH 19 24 ATOM 21 C LIG 1 3.720 -0.524 -6.440 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.718 0.352 -6.023 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.380 0.433 -4.672 0.00 0.00 +0.006 A ATOM 24 C LIG 1 3.044 -0.362 -3.738 0.00 0.00 +0.076 A ATOM 25 C LIG 1 4.046 -1.238 -4.155 0.00 0.00 +0.006 A ATOM 26 C LIG 1 4.384 -1.319 -5.506 0.00 0.00 +0.000 A ENDBRANCH 19 24 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 2 27 ATOM 27 O LIG 1 1.518 -2.059 -0.204 0.00 0.00 -0.443 OA BRANCH 27 28 ATOM 28 C LIG 1 1.536 -3.145 -1.021 0.00 0.00 +0.341 C ATOM 29 O LIG 1 0.688 -3.438 -1.850 0.00 0.00 -0.245 OA BRANCH 28 30 ATOM 30 C LIG 1 2.751 -3.963 -0.776 0.00 0.00 +0.076 A ATOM 31 C LIG 1 3.330 -3.988 0.492 0.00 0.00 +0.006 A ATOM 32 C LIG 1 4.472 -4.756 0.723 0.00 0.00 +0.000 A ATOM 33 C LIG 1 5.034 -5.499 -0.316 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.454 -5.474 -1.584 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.313 -4.706 -1.814 0.00 0.00 +0.006 A ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 2 27 BRANCH 5 36 ATOM 36 O LIG 1 -2.016 2.145 0.572 0.00 0.00 -0.451 OA BRANCH 36 37 ATOM 37 C LIG 1 -2.324 2.730 1.770 0.00 0.00 +0.142 A ATOM 38 C LIG 1 -2.232 4.114 1.914 0.00 0.00 +0.040 A ATOM 39 C LIG 1 -2.544 4.711 3.135 0.00 0.00 +0.040 A ATOM 40 C LIG 1 -2.949 3.923 4.213 0.00 0.00 +0.139 A ATOM 41 C LIG 1 -3.042 2.539 4.069 0.00 0.00 +0.040 A ATOM 42 C LIG 1 -2.729 1.942 2.847 0.00 0.00 +0.040 A BRANCH 40 43 ATOM 43 O LIG 1 -3.254 4.505 5.405 0.00 0.00 -0.471 OA ATOM 44 C LIG 1 -3.138 5.925 5.482 0.00 0.00 +0.253 C ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 BRANCH 3 45 ATOM 45 C LIG 1 -1.011 -2.410 1.381 0.00 0.00 +0.215 C BRANCH 45 46 ATOM 46 O LIG 1 -1.680 -2.231 2.616 0.00 0.00 -0.218 OA ATOM 47 H LIG 1 -2.082 -3.085 2.850 0.00 0.00 +0.000 HD ENDBRANCH 45 46 ENDBRANCH 3 45 TORSDOF 12 ENDMDL MODEL 5387 REMARK Name = DCSD005983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.366 -1.086 0.982 0.00 0.00 +0.196 C ATOM 2 O LIG 1 -1.418 -0.121 0.887 0.00 0.00 -0.315 OA ATOM 3 C LIG 1 -0.950 1.196 0.580 0.00 0.00 +0.311 C ATOM 4 C LIG 1 -0.220 1.210 -0.768 0.00 0.00 +0.195 C ATOM 5 C LIG 1 0.907 0.173 -0.811 0.00 0.00 +0.226 C ATOM 6 C LIG 1 0.394 -1.192 -0.345 0.00 0.00 +0.224 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.271 2.532 -1.085 0.00 0.00 -0.214 N ATOM 8 C LIG 1 1.204 3.209 -0.325 0.00 0.00 +0.255 C ATOM 9 O LIG 1 1.781 2.873 0.693 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.405 4.494 -0.993 0.00 0.00 +0.058 A ATOM 11 C LIG 1 0.593 4.527 -2.117 0.00 0.00 +0.058 A ATOM 12 C LIG 1 0.559 5.616 -2.962 0.00 0.00 +0.005 A ATOM 13 C LIG 1 1.384 6.698 -2.640 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.210 6.665 -1.498 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.228 5.550 -0.656 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -0.140 3.263 -2.183 0.00 0.00 +0.255 C ATOM 17 O LIG 1 -0.935 2.978 -3.059 0.00 0.00 -0.270 OA ENDBRANCH 4 7 BRANCH 6 18 ATOM 18 O LIG 1 1.518 -2.059 -0.204 0.00 0.00 -0.216 OA ATOM 19 H LIG 1 2.099 -1.651 0.456 0.00 0.00 +0.000 HD ENDBRANCH 6 18 BRANCH 1 20 ATOM 20 C LIG 1 -1.011 -2.410 1.381 0.00 0.00 +0.241 C BRANCH 20 21 ATOM 21 O LIG 1 -1.680 -2.231 2.616 0.00 0.00 -0.443 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.317 -3.325 3.123 0.00 0.00 +0.341 C ATOM 23 O LIG 1 -2.356 -4.431 2.605 0.00 0.00 -0.245 OA BRANCH 22 27 ATOM 24 C LIG 1 -4.217 -2.407 6.839 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.064 -1.415 5.870 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.444 -1.715 4.657 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -2.977 -3.006 4.414 0.00 0.00 +0.076 A ATOM 28 C LIG 1 -3.130 -3.998 5.383 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -3.750 -3.698 6.596 0.00 0.00 +0.000 A ENDBRANCH 22 27 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 BRANCH 3 30 ATOM 30 O LIG 1 -2.016 2.145 0.572 0.00 0.00 -0.451 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.744 2.258 1.725 0.00 0.00 +0.142 A ATOM 32 C LIG 1 -4.115 2.002 1.711 0.00 0.00 +0.040 A ATOM 33 C LIG 1 -4.858 2.119 2.886 0.00 0.00 +0.040 A ATOM 34 C LIG 1 -4.230 2.492 4.074 0.00 0.00 +0.139 A ATOM 35 C LIG 1 -2.859 2.748 4.088 0.00 0.00 +0.040 A ATOM 36 C LIG 1 -2.116 2.631 2.913 0.00 0.00 +0.040 A BRANCH 34 37 ATOM 37 O LIG 1 -4.955 2.606 5.220 0.00 0.00 -0.471 OA ATOM 38 C LIG 1 -6.352 2.330 5.135 0.00 0.00 +0.253 C ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 3 30 BRANCH 5 39 ATOM 39 O LIG 1 1.375 0.058 -2.156 0.00 0.00 -0.448 OA BRANCH 39 40 ATOM 40 C LIG 1 2.690 -0.277 -2.295 0.00 0.00 +0.318 C ATOM 41 O LIG 1 3.485 -0.482 -1.387 0.00 0.00 -0.250 OA ATOM 42 C LIG 1 3.038 -0.362 -3.750 0.00 0.00 +0.121 C ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 11 ENDMDL MODEL 5388 REMARK Name = DCSD005984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.734 0.713 0.778 0.00 0.00 +0.164 C ATOM 2 C LIG 1 -1.196 0.453 -0.668 0.00 0.00 +0.185 C ATOM 3 O LIG 1 -0.523 -0.677 -1.230 0.00 0.00 -0.338 OA ATOM 4 C LIG 1 0.898 -0.517 -1.287 0.00 0.00 +0.203 C ATOM 5 C LIG 1 1.459 -0.376 0.130 0.00 0.00 +0.241 C ATOM 6 C LIG 1 0.798 0.811 0.835 0.00 0.00 +0.233 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -3.115 5.449 3.623 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.608 4.165 3.845 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -2.164 3.466 2.742 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -1.591 2.124 2.648 0.00 0.00 +0.255 C ATOM 11 O LIG 1 -1.417 1.386 3.600 0.00 0.00 -0.270 OA ATOM 12 N LIG 1 -1.321 1.926 1.310 0.00 0.00 -0.217 N ATOM 13 C LIG 1 -1.672 3.011 0.534 0.00 0.00 +0.255 C ATOM 14 O LIG 1 -1.584 3.181 -0.668 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 -2.213 4.002 1.464 0.00 0.00 +0.058 A ATOM 16 C LIG 1 -2.710 5.266 1.221 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -3.166 5.994 2.324 0.00 0.00 +0.000 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 S LIG 1 -3.005 0.176 -0.731 0.00 0.00 -0.111 S BRANCH 18 19 ATOM 19 C LIG 1 -3.154 -0.082 -2.511 0.00 0.00 +0.050 C ATOM 20 C LIG 1 -3.123 1.262 -3.229 0.00 0.00 +0.012 C ATOM 21 C LIG 1 -4.437 -0.845 -2.815 0.00 0.00 +0.012 C ENDBRANCH 18 19 ENDBRANCH 2 18 BRANCH 4 22 ATOM 22 C LIG 1 1.460 -1.723 -2.031 0.00 0.00 +0.242 C BRANCH 22 23 ATOM 23 O LIG 1 0.875 -1.772 -3.320 0.00 0.00 -0.446 OA BRANCH 23 24 ATOM 24 C LIG 1 1.277 -2.807 -4.123 0.00 0.00 +0.318 C ATOM 25 O LIG 1 2.085 -3.675 -3.823 0.00 0.00 -0.250 OA ATOM 26 C LIG 1 0.579 -2.732 -5.447 0.00 0.00 +0.121 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 BRANCH 5 27 ATOM 27 O LIG 1 1.190 -1.560 0.884 0.00 0.00 -0.446 OA BRANCH 27 28 ATOM 28 C LIG 1 2.090 -1.845 1.869 0.00 0.00 +0.318 C ATOM 29 O LIG 1 3.084 -1.191 2.155 0.00 0.00 -0.250 OA ATOM 30 C LIG 1 1.683 -3.105 2.572 0.00 0.00 +0.121 C ENDBRANCH 27 28 ENDBRANCH 5 27 BRANCH 6 31 ATOM 31 O LIG 1 1.222 2.030 0.229 0.00 0.00 -0.447 OA BRANCH 31 32 ATOM 32 C LIG 1 2.360 2.581 0.744 0.00 0.00 +0.318 C ATOM 33 O LIG 1 3.031 2.129 1.661 0.00 0.00 -0.250 OA ATOM 34 C LIG 1 2.683 3.849 0.013 0.00 0.00 +0.121 C ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 10 ENDMDL MODEL 5389 REMARK Name = DCSD005985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.814 0.296 1.128 0.00 0.00 +0.242 C ATOM 2 C LIG 1 2.974 -0.529 1.682 0.00 0.00 +0.254 C ATOM 3 C LIG 1 2.468 -1.788 2.397 0.00 0.00 +0.249 C ATOM 4 C LIG 1 1.450 -2.540 1.532 0.00 0.00 +0.206 C ATOM 5 O LIG 1 0.395 -1.668 1.122 0.00 0.00 -0.338 OA ATOM 6 C LIG 1 0.866 -0.585 0.328 0.00 0.00 +0.191 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.088 0.894 2.196 0.00 0.00 -0.446 OA BRANCH 7 8 ATOM 8 C LIG 1 1.521 2.130 2.589 0.00 0.00 +0.318 C ATOM 9 O LIG 1 2.460 2.751 2.110 0.00 0.00 -0.250 OA ATOM 10 C LIG 1 0.669 2.634 3.714 0.00 0.00 +0.121 C ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 O LIG 1 3.815 -0.911 0.592 0.00 0.00 -0.444 OA BRANCH 11 12 ATOM 12 C LIG 1 5.140 -1.042 0.889 0.00 0.00 +0.318 C ATOM 13 O LIG 1 5.659 -0.864 1.983 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 5.895 -1.444 -0.342 0.00 0.00 +0.121 C ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 3 15 ATOM 15 O LIG 1 1.870 -1.375 3.625 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 2.722 -1.256 4.685 0.00 0.00 +0.318 C ATOM 17 O LIG 1 3.926 -1.468 4.673 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 1.959 -0.817 5.899 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 3 15 BRANCH 4 19 ATOM 19 S LIG 1 0.758 -3.953 2.464 0.00 0.00 -0.109 S BRANCH 19 20 ATOM 20 C LIG 1 -0.354 -4.576 1.185 0.00 0.00 +0.050 C ATOM 21 C LIG 1 -1.447 -5.424 1.822 0.00 0.00 +0.012 C ATOM 22 C LIG 1 0.441 -5.373 0.157 0.00 0.00 +0.012 C ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 8 ENDMDL MODEL 5390 REMARK Name = DCSD005986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.248 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.281 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.333 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.315 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.186 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.225 C ENDROOT BRANCH 6 7 ATOM 7 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.216 OA ATOM 8 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 1 9 ATOM 9 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.442 OA BRANCH 9 10 ATOM 10 C LIG 1 3.314 -1.318 -0.489 0.00 0.00 +0.341 C ATOM 11 O LIG 1 3.761 -0.794 0.520 0.00 0.00 -0.245 OA BRANCH 10 15 ATOM 12 C LIG 1 5.562 -4.025 -2.915 0.00 0.00 +0.000 A ATOM 13 C LIG 1 4.579 -3.222 -3.494 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.845 -2.339 -2.702 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.095 -2.258 -1.332 0.00 0.00 +0.076 A ATOM 16 C LIG 1 5.078 -3.061 -0.754 0.00 0.00 +0.006 A ATOM 17 C LIG 1 5.812 -3.945 -1.546 0.00 0.00 +0.000 A ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 2 18 ATOM 18 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.439 OA BRANCH 18 19 ATOM 19 C LIG 1 1.067 -2.626 2.409 0.00 0.00 +0.341 C ATOM 20 O LIG 1 0.123 -3.360 2.161 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 C LIG 1 2.079 -2.925 3.453 0.00 0.00 +0.076 A ATOM 22 C LIG 1 2.719 -1.883 4.124 0.00 0.00 +0.006 A ATOM 23 C LIG 1 3.670 -2.165 5.105 0.00 0.00 +0.000 A ATOM 24 C LIG 1 3.983 -3.489 5.413 0.00 0.00 +0.000 A ATOM 25 C LIG 1 3.343 -4.531 4.742 0.00 0.00 +0.000 A ATOM 26 C LIG 1 2.392 -4.249 3.762 0.00 0.00 +0.006 A ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 2 18 BRANCH 3 27 ATOM 27 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.450 OA BRANCH 27 28 ATOM 28 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.142 A ATOM 29 C LIG 1 -0.197 1.236 4.483 0.00 0.00 +0.040 A ATOM 30 C LIG 1 -0.902 1.694 5.596 0.00 0.00 +0.040 A ATOM 31 C LIG 1 -2.184 2.223 5.441 0.00 0.00 +0.139 A ATOM 32 C LIG 1 -2.761 2.292 4.173 0.00 0.00 +0.040 A ATOM 33 C LIG 1 -2.056 1.833 3.060 0.00 0.00 +0.040 A BRANCH 31 34 ATOM 34 O LIG 1 -2.872 2.670 6.527 0.00 0.00 -0.471 OA ATOM 35 C LIG 1 -2.223 2.569 7.793 0.00 0.00 +0.253 C ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 3 27 BRANCH 5 36 ATOM 36 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.214 C BRANCH 36 37 ATOM 37 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 38 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12 ENDMDL MODEL 5391 REMARK Name = DCSD005987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.322 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.185 C ATOM 4 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.214 C ATOM 5 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.221 C ATOM 6 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.254 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 1.486 -1.781 -1.437 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.213 OA ATOM 12 H LIG 1 0.826 -1.944 2.445 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.451 OA BRANCH 13 15 ATOM 14 C LIG 1 -2.056 1.833 3.060 0.00 0.00 +0.040 A ATOM 15 C LIG 1 -0.774 1.305 3.215 0.00 0.00 +0.142 A ATOM 16 C LIG 1 -0.197 1.236 4.483 0.00 0.00 +0.040 A ATOM 17 C LIG 1 -0.902 1.694 5.596 0.00 0.00 +0.040 A ATOM 18 C LIG 1 -2.184 2.223 5.441 0.00 0.00 +0.139 A ATOM 19 C LIG 1 -2.761 2.292 4.173 0.00 0.00 +0.040 A BRANCH 18 20 ATOM 20 O LIG 1 -2.872 2.670 6.527 0.00 0.00 -0.471 OA ATOM 21 C LIG 1 -4.177 3.197 6.296 0.00 0.00 +0.253 C ENDBRANCH 18 20 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 3 22 ATOM 22 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.214 C BRANCH 22 23 ATOM 23 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 24 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 8 ENDMDL MODEL 5392 REMARK Name = DCSD005988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.065 -1.059 -0.468 0.00 0.00 +0.255 C ATOM 2 C LIG 1 -1.094 -0.220 -0.698 0.00 0.00 +0.259 C ATOM 3 C LIG 1 -1.143 1.050 0.126 0.00 0.00 +0.304 C ATOM 4 O LIG 1 -0.596 0.689 1.457 0.00 0.00 -0.337 OA ATOM 5 C LIG 1 0.837 0.657 1.187 0.00 0.00 +0.212 C ATOM 6 C LIG 1 0.842 1.732 0.222 0.00 0.00 +0.171 C ATOM 7 O LIG 1 -0.250 2.057 -0.460 0.00 0.00 -0.332 OA ATOM 8 C LIG 1 1.073 -0.650 0.484 0.00 0.00 +0.236 C ENDROOT BRANCH 1 9 ATOM 9 O LIG 1 0.275 -2.197 -1.199 0.00 0.00 -0.441 OA BRANCH 9 10 ATOM 10 C LIG 1 -0.003 -3.357 -0.528 0.00 0.00 +0.341 C ATOM 11 O LIG 1 -0.406 -3.493 0.617 0.00 0.00 -0.245 OA BRANCH 10 15 ATOM 12 C LIG 1 0.748 -6.647 -3.063 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.957 -5.355 -3.534 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.734 -4.423 -2.796 0.00 0.00 +0.006 A ATOM 15 C LIG 1 0.256 -4.490 -1.425 0.00 0.00 +0.076 A ATOM 16 C LIG 1 0.103 -5.763 -1.115 0.00 0.00 +0.006 A ATOM 17 C LIG 1 0.351 -6.856 -1.941 0.00 0.00 +0.000 A ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 2 18 ATOM 18 O LIG 1 -2.227 -0.683 -1.307 0.00 0.00 -0.441 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.035 -1.150 -2.581 0.00 0.00 +0.341 C ATOM 20 O LIG 1 -1.205 -0.788 -3.402 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 C LIG 1 -3.011 -2.213 -2.845 0.00 0.00 +0.076 A ATOM 22 C LIG 1 -3.124 -2.888 -3.972 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -4.046 -3.893 -4.253 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.837 -4.199 -3.393 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.841 -3.576 -2.150 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.029 -2.706 -1.932 0.00 0.00 +0.006 A ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 2 18 BRANCH 8 27 ATOM 27 O LIG 1 2.217 -1.375 0.655 0.00 0.00 -0.443 OA BRANCH 27 28 ATOM 28 C LIG 1 3.246 -0.681 1.236 0.00 0.00 +0.341 C ATOM 29 O LIG 1 3.483 0.516 1.169 0.00 0.00 -0.245 OA BRANCH 28 30 ATOM 30 C LIG 1 4.072 -1.619 2.005 0.00 0.00 +0.076 A ATOM 31 C LIG 1 5.152 -1.303 2.692 0.00 0.00 +0.006 A ATOM 32 C LIG 1 5.959 -2.173 3.421 0.00 0.00 +0.000 A ATOM 33 C LIG 1 5.664 -3.344 3.444 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.549 -3.829 2.766 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.865 -3.051 2.141 0.00 0.00 +0.006 A ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 9 ENDMDL MODEL 5393 REMARK Name = DCSD005990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.205 0.278 3.935 0.00 0.00 +0.000 C ATOM 2 O LIG 1 -2.607 -0.667 3.033 0.00 0.00 +0.000 OA ATOM 3 C LIG 1 -1.607 -0.844 2.015 0.00 0.00 +0.000 C ATOM 4 C LIG 1 -0.323 -0.329 2.640 0.00 0.00 +0.000 C ATOM 5 O LIG 1 -2.912 0.729 4.823 0.00 0.00 +0.000 OA ATOM 6 C LIG 1 -0.790 0.696 3.652 0.00 0.00 +0.000 C ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.032 -0.079 0.780 0.00 0.00 +0.000 C ATOM 8 O LIG 1 -3.263 -0.596 0.267 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 -3.228 -0.292 -1.137 0.00 0.00 +0.000 C ATOM 10 O LIG 1 -1.902 0.120 -1.510 0.00 0.00 +0.000 OA ATOM 11 C LIG 1 -3.603 -1.546 -1.916 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.192 0.851 -1.429 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.088 -0.227 -0.388 0.00 0.00 +0.000 C ENDBRANCH 3 7 BRANCH 4 14 ATOM 14 O LIG 1 0.298 -1.413 3.330 0.00 0.00 +0.000 OA BRANCH 14 15 ATOM 15 SI LIG 1 1.343 -2.437 2.505 0.00 0.00 +0.000 Si ATOM 16 C LIG 1 0.392 -3.705 1.492 0.00 0.00 +0.000 C ATOM 17 C LIG 1 2.421 -1.440 1.324 0.00 0.00 +0.000 C BRANCH 15 18 ATOM 18 C LIG 1 2.477 -3.351 3.695 0.00 0.00 +0.000 C ATOM 19 C LIG 1 3.417 -4.297 2.915 0.00 0.00 +0.000 C ATOM 20 C LIG 1 1.643 -4.189 4.690 0.00 0.00 +0.000 C ATOM 21 C LIG 1 3.336 -2.344 4.492 0.00 0.00 +0.000 C ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 4 14 BRANCH 6 22 ATOM 22 O LIG 1 -0.813 1.991 3.093 0.00 0.00 +0.000 OA BRANCH 22 23 ATOM 23 SI LIG 1 0.573 2.948 3.123 0.00 0.00 +0.000 Si ATOM 24 C LIG 1 0.802 3.750 4.809 0.00 0.00 +0.000 C ATOM 25 C LIG 1 2.097 1.899 2.765 0.00 0.00 +0.000 C BRANCH 23 26 ATOM 26 C LIG 1 0.484 4.305 1.823 0.00 0.00 +0.000 C ATOM 27 C LIG 1 1.753 5.184 1.883 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -0.752 5.199 2.069 0.00 0.00 +0.000 C ATOM 29 C LIG 1 0.375 3.684 0.412 0.00 0.00 +0.000 C ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 6 22 TORSDOF 7 ENDMDL MODEL 5394 REMARK Name = DCSD005991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.374 -0.595 0.620 0.00 0.00 +0.171 C ATOM 2 C LIG 1 3.248 -0.088 2.062 0.00 0.00 +0.189 C ATOM 3 C LIG 1 2.259 1.089 2.137 0.00 0.00 +0.225 C ATOM 4 O LIG 1 0.961 0.752 1.613 0.00 0.00 -0.471 OA ATOM 5 C LIG 1 0.982 0.031 0.450 0.00 0.00 +0.170 C ATOM 6 C LIG 1 2.050 -0.580 -0.076 0.00 0.00 +0.045 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 4.258 0.242 -0.118 0.00 0.00 -0.344 OA BRANCH 7 8 ATOM 8 C LIG 1 5.617 -0.052 0.173 0.00 0.00 +0.169 C BRANCH 8 12 ATOM 9 C LIG 1 8.137 2.551 -2.124 0.00 0.00 +0.000 A ATOM 10 C LIG 1 7.710 2.936 -0.853 0.00 0.00 -0.000 A ATOM 11 C LIG 1 6.891 2.090 -0.106 0.00 0.00 -0.002 A ATOM 12 C LIG 1 6.498 0.858 -0.630 0.00 0.00 +0.007 A ATOM 13 C LIG 1 6.926 0.473 -1.901 0.00 0.00 -0.002 A ATOM 14 C LIG 1 7.745 1.320 -2.648 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 15 ATOM 15 O LIG 1 2.784 -1.149 2.897 0.00 0.00 -0.345 OA BRANCH 15 16 ATOM 16 C LIG 1 3.841 -2.027 3.249 0.00 0.00 +0.169 C BRANCH 16 17 ATOM 17 C LIG 1 3.300 -3.120 4.124 0.00 0.00 +0.007 A ATOM 18 C LIG 1 2.818 -4.297 3.551 0.00 0.00 -0.002 A ATOM 19 C LIG 1 2.314 -5.312 4.364 0.00 0.00 -0.000 A ATOM 20 C LIG 1 2.292 -5.151 5.750 0.00 0.00 +0.000 A ATOM 21 C LIG 1 2.773 -3.974 6.322 0.00 0.00 -0.000 A ATOM 22 C LIG 1 3.277 -2.958 5.509 0.00 0.00 -0.002 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 3 23 ATOM 23 C LIG 1 2.052 1.574 3.568 0.00 0.00 +0.189 C BRANCH 23 24 ATOM 24 O LIG 1 3.302 1.988 4.089 0.00 0.00 -0.345 OA BRANCH 24 25 ATOM 25 C LIG 1 3.186 2.457 5.428 0.00 0.00 +0.169 C BRANCH 25 26 ATOM 26 C LIG 1 4.540 2.878 5.919 0.00 0.00 +0.007 A ATOM 27 C LIG 1 4.969 4.193 5.738 0.00 0.00 -0.002 A ATOM 28 C LIG 1 6.227 4.585 6.194 0.00 0.00 -0.000 A ATOM 29 C LIG 1 7.057 3.662 6.830 0.00 0.00 +0.000 A ATOM 30 C LIG 1 6.628 2.347 7.011 0.00 0.00 -0.000 A ATOM 31 C LIG 1 5.370 1.955 6.555 0.00 0.00 -0.002 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10 ENDMDL MODEL 5395 REMARK Name = DCSD005994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.398 6.906 4.301 0.00 0.00 +0.061 C ATOM 2 C LIG 1 2.946 5.800 3.350 0.00 0.00 +0.187 C ATOM 3 O LIG 1 1.898 4.806 3.091 0.00 0.00 -0.338 OA ATOM 4 C LIG 1 0.885 5.187 2.117 0.00 0.00 +0.194 C ATOM 5 C LIG 1 1.565 5.430 0.740 0.00 0.00 +0.193 C ATOM 6 O LIG 1 1.980 4.221 0.097 0.00 0.00 -0.324 OA ATOM 7 C LIG 1 0.987 3.282 -0.083 0.00 0.00 +0.309 C ATOM 8 C LIG 1 -0.108 3.226 0.865 0.00 0.00 +0.185 C ATOM 9 C LIG 1 2.752 6.141 1.168 0.00 0.00 +0.170 C ATOM 10 C LIG 1 -0.139 4.103 2.014 0.00 0.00 +0.200 C ATOM 11 O LIG 1 -1.055 4.026 2.866 0.00 0.00 -0.219 OA ATOM 12 O LIG 1 3.545 6.438 2.182 0.00 0.00 -0.332 OA ATOM 13 C LIG 1 4.095 5.035 4.072 0.00 0.00 +0.061 C ENDROOT BRANCH 8 14 ATOM 14 N LIG 1 -1.147 2.368 0.630 0.00 0.00 -0.216 N ATOM 15 C LIG 1 -1.859 2.367 -0.579 0.00 0.00 +0.255 C ATOM 16 O LIG 1 -1.692 3.028 -1.590 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 -2.892 1.324 -0.413 0.00 0.00 +0.058 A ATOM 18 C LIG 1 -2.680 0.700 0.929 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -2.953 -0.586 0.973 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -3.401 -1.368 -0.080 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -3.571 -0.865 -1.162 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.317 0.487 -1.333 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -1.523 1.377 1.550 0.00 0.00 +0.255 C ATOM 24 O LIG 1 -1.028 1.070 2.620 0.00 0.00 -0.270 OA ENDBRANCH 8 14 BRANCH 7 25 ATOM 25 O LIG 1 1.200 2.234 -0.947 0.00 0.00 -0.451 OA BRANCH 25 26 ATOM 26 C LIG 1 1.938 2.474 -2.073 0.00 0.00 +0.142 A ATOM 27 C LIG 1 2.492 1.460 -2.704 0.00 0.00 +0.040 A ATOM 28 C LIG 1 2.669 1.350 -4.078 0.00 0.00 +0.040 A ATOM 29 C LIG 1 2.313 2.242 -4.979 0.00 0.00 +0.139 A ATOM 30 C LIG 1 1.702 3.353 -4.271 0.00 0.00 +0.040 A ATOM 31 C LIG 1 1.549 3.449 -3.076 0.00 0.00 +0.040 A BRANCH 29 32 ATOM 32 O LIG 1 1.875 1.813 -6.203 0.00 0.00 -0.471 OA ATOM 33 C LIG 1 1.973 2.835 -7.146 0.00 0.00 +0.253 C ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 7 25 TORSDOF 4 ENDMDL MODEL 5396 REMARK Name = DCSD005995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.121 -0.679 -0.448 0.00 0.00 +0.186 C ATOM 2 C LIG 1 1.059 -0.491 1.094 0.00 0.00 +0.292 C ATOM 3 O LIG 1 0.347 0.726 1.388 0.00 0.00 -0.322 OA ATOM 4 C LIG 1 -1.009 0.713 0.940 0.00 0.00 +0.205 C ATOM 5 C LIG 1 -1.052 0.620 -0.586 0.00 0.00 +0.241 C ATOM 6 O LIG 1 2.292 -0.332 1.546 0.00 0.00 -0.188 OA ATOM 7 C LIG 1 -0.280 -0.606 -1.076 0.00 0.00 +0.234 C ENDROOT BRANCH 1 13 ATOM 8 C LIG 1 4.162 -5.546 -2.253 0.00 0.00 +0.000 A ATOM 9 C LIG 1 4.160 -4.150 -2.332 0.00 0.00 +0.005 A ATOM 10 C LIG 1 3.144 -3.485 -1.677 0.00 0.00 +0.058 A ATOM 11 C LIG 1 2.872 -2.052 -1.575 0.00 0.00 +0.255 C ATOM 12 O LIG 1 3.554 -1.188 -2.095 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 1.737 -1.946 -0.803 0.00 0.00 -0.216 N ATOM 14 C LIG 1 1.247 -3.168 -0.402 0.00 0.00 +0.255 C ATOM 15 O LIG 1 0.273 -3.447 0.272 0.00 0.00 -0.270 OA ATOM 16 C LIG 1 2.162 -4.160 -0.968 0.00 0.00 +0.058 A ATOM 17 C LIG 1 2.143 -5.537 -0.877 0.00 0.00 +0.005 A ATOM 18 C LIG 1 3.163 -6.232 -1.533 0.00 0.00 +0.000 A ENDBRANCH 1 13 BRANCH 4 19 ATOM 19 C LIG 1 -1.670 1.992 1.446 0.00 0.00 +0.242 C BRANCH 19 20 ATOM 20 O LIG 1 -1.602 2.004 2.860 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 -2.156 3.094 3.479 0.00 0.00 +0.318 C ATOM 22 O LIG 1 -2.693 4.039 2.919 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 -2.012 2.970 4.966 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 4 19 BRANCH 5 24 ATOM 24 O LIG 1 -2.411 0.527 -1.005 0.00 0.00 -0.446 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.690 1.060 -2.231 0.00 0.00 +0.318 C ATOM 26 O LIG 1 -1.889 1.599 -2.984 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 -4.147 0.891 -2.538 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 5 24 BRANCH 7 28 ATOM 28 O LIG 1 -0.133 -0.525 -2.495 0.00 0.00 -0.446 OA BRANCH 28 29 ATOM 29 C LIG 1 -0.695 -1.546 -3.204 0.00 0.00 +0.318 C ATOM 30 O LIG 1 -1.300 -2.503 -2.740 0.00 0.00 -0.250 OA ATOM 31 C LIG 1 -0.464 -1.329 -4.668 0.00 0.00 +0.121 C ENDBRANCH 28 29 ENDBRANCH 7 28 TORSDOF 8 ENDMDL MODEL 5397 REMARK Name = DCSD005996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.714 -1.418 -1.684 0.00 0.00 +0.000 A ATOM 2 N LIG 1 2.987 -2.622 -2.229 0.00 0.00 +0.000 NA ATOM 3 C LIG 1 2.932 -3.659 -1.372 0.00 0.00 +0.000 A ATOM 4 N LIG 1 2.636 -3.610 -0.059 0.00 0.00 +0.000 NA ATOM 5 C LIG 1 2.373 -2.376 0.419 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.397 -1.233 -0.354 0.00 0.00 +0.000 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.653 0.461 -2.869 0.00 0.00 -0.500 A ATOM 8 C LIG 1 2.781 -0.324 -2.629 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.973 -0.055 -3.301 0.00 0.00 -0.500 A ATOM 10 C LIG 1 4.038 1.000 -4.212 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.910 1.784 -4.451 0.00 0.00 +0.000 A ATOM 12 F LIG 1 2.972 2.797 -5.326 0.00 0.00 +0.000 F ATOM 13 C LIG 1 1.717 1.515 -3.780 0.00 0.00 +0.000 A ENDBRANCH 1 8 BRANCH 5 14 ATOM 14 C LIG 1 2.048 -2.313 1.877 0.00 0.00 +0.000 C ATOM 15 C LIG 1 0.771 -3.098 2.226 0.00 0.00 +0.000 C ATOM 16 C LIG 1 3.216 -2.789 2.759 0.00 0.00 +0.000 C ENDBRANCH 5 14 BRANCH 3 17 ATOM 17 N LIG 1 3.218 -4.948 -1.913 0.00 0.00 +0.000 N ATOM 18 C LIG 1 2.883 -5.184 -3.347 0.00 0.00 +0.000 C BRANCH 17 19 ATOM 19 S LIG 1 4.571 -5.801 -1.261 0.00 0.00 +0.000 S ATOM 20 O LIG 1 4.862 -5.320 0.076 0.00 0.00 +0.000 OA ATOM 21 O LIG 1 4.410 -7.223 -1.505 0.00 0.00 +0.000 OA ATOM 22 C LIG 1 5.885 -5.242 -2.326 0.00 0.00 +0.000 C ENDBRANCH 17 19 ENDBRANCH 3 17 BRANCH 6 23 ATOM 23 C LIG 1 2.110 0.056 0.200 0.00 0.00 +0.000 C ATOM 24 C LIG 1 3.044 0.891 0.685 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 C LIG 1 2.723 2.251 1.238 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 O LIG 1 3.650 2.498 2.298 0.00 0.00 +0.000 OA ATOM 27 H LIG 1 3.435 3.375 2.648 0.00 0.00 +0.000 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 2.850 3.385 0.205 0.00 0.00 +0.000 C BRANCH 28 29 ATOM 29 C LIG 1 4.236 3.479 -0.454 0.00 0.00 +0.000 C BRANCH 29 30 ATOM 30 O LIG 1 5.227 3.774 0.530 0.00 0.00 +0.000 OA ATOM 31 H LIG 1 6.079 3.782 0.067 0.00 0.00 +0.000 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 4.292 4.576 -1.519 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 5.445 4.511 -2.525 0.00 0.00 +0.000 C ATOM 34 O LIG 1 5.160 4.965 -3.671 0.00 0.00 -0.500 OA ATOM 35 O LIG 1 6.533 4.032 -2.103 0.00 0.00 -0.500 OA ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 6 23 TORSDOF 12 ENDMDL MODEL 5398 REMARK Name = DCSD005997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.899 -1.806 -0.792 0.00 0.00 +0.050 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.294 -2.587 -0.723 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.153 -2.278 -1.485 0.00 0.00 -0.017 A ATOM 4 C LIG 1 2.171 -2.406 -2.876 0.00 0.00 +0.036 A ATOM 5 C LIG 1 3.341 -2.842 -3.464 0.00 0.00 +0.176 A ATOM 6 O LIG 1 3.544 -3.026 -4.797 0.00 0.00 -0.435 OA ATOM 7 C LIG 1 4.914 -3.477 -4.807 0.00 0.00 +0.429 C ATOM 8 O LIG 1 5.499 -3.555 -3.491 0.00 0.00 -0.435 OA ATOM 9 C LIG 1 4.457 -3.144 -2.718 0.00 0.00 +0.176 A ATOM 10 C LIG 1 4.466 -3.026 -1.343 0.00 0.00 +0.040 A ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 C LIG 1 0.841 -0.288 -0.635 0.00 0.00 +0.120 C BRANCH 11 12 ATOM 12 N LIG 1 0.853 0.402 -1.905 0.00 0.00 -0.205 N ATOM 13 H LIG 1 1.758 0.652 -2.295 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -0.299 0.725 -2.607 0.00 0.00 +0.242 C ATOM 15 O LIG 1 -1.444 0.470 -2.245 0.00 0.00 -0.273 OA BRANCH 14 16 ATOM 16 C LIG 1 0.024 1.435 -3.912 0.00 0.00 +0.099 C BRANCH 16 17 ATOM 17 C LIG 1 -1.215 1.809 -4.716 0.00 0.00 +0.124 C BRANCH 17 18 ATOM 18 C LIG 1 -0.974 2.530 -6.049 0.00 0.00 +0.365 C ATOM 19 O LIG 1 0.228 2.729 -6.375 0.00 0.00 -0.246 OA ATOM 20 O LIG 1 -2.034 2.835 -6.669 0.00 0.00 -0.246 OA ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 5399 REMARK Name = DCSD005998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.075 -2.243 -0.111 0.00 0.00 +0.197 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.634 -0.276 0.441 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.012 A ATOM 4 C LIG 1 2.129 -2.413 1.449 0.00 0.00 +0.001 A ATOM 5 C LIG 1 1.050 -1.841 2.123 0.00 0.00 +0.029 A ATOM 6 C LIG 1 0.763 -0.486 1.956 0.00 0.00 +0.140 A ATOM 7 F LIG 1 -0.271 0.064 2.605 0.00 0.00 -0.204 F ATOM 8 C LIG 1 1.555 0.296 1.115 0.00 0.00 +0.029 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 C LIG 1 4.800 -3.317 0.694 0.00 0.00 +0.012 A ATOM 10 C LIG 1 4.478 -4.662 0.511 0.00 0.00 +0.001 A ATOM 11 C LIG 1 5.141 -5.644 1.247 0.00 0.00 +0.029 A ATOM 12 C LIG 1 6.126 -5.282 2.166 0.00 0.00 +0.140 A ATOM 13 F LIG 1 6.764 -6.225 2.870 0.00 0.00 -0.204 F ATOM 14 C LIG 1 6.448 -3.937 2.349 0.00 0.00 +0.029 A ATOM 15 C LIG 1 5.785 -2.955 1.613 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 1 16 ATOM 16 O LIG 1 3.670 -2.753 -1.394 0.00 0.00 -0.213 OA ATOM 17 H LIG 1 2.992 -3.417 -1.211 0.00 0.00 +0.000 HD ENDBRANCH 1 16 TORSDOF 3 ENDMDL MODEL 5400 REMARK Name = DCSD005999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.011 -2.740 1.761 0.00 0.00 +0.265 C ATOM 2 O LIG 1 0.697 -2.114 2.545 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -0.046 -2.531 0.388 0.00 0.00 -0.201 N ATOM 4 H LIG 1 -0.614 -3.135 -0.202 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -0.549 -4.489 3.457 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -0.886 -3.823 2.279 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -2.046 -4.173 1.587 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -2.868 -5.189 2.074 0.00 0.00 +0.037 A ATOM 9 C LIG 1 -2.530 -5.856 3.252 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -1.371 -5.505 3.944 0.00 0.00 +0.037 A BRANCH 9 11 ATOM 11 O LIG 1 -3.333 -6.847 3.727 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 -2.929 -7.487 4.936 0.00 0.00 +0.253 C ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 0.762 -1.537 -0.267 0.00 0.00 +0.120 C BRANCH 13 14 ATOM 14 C LIG 1 0.055 -0.179 -0.360 0.00 0.00 +0.050 C BRANCH 14 15 ATOM 15 C LIG 1 -1.238 -0.231 -1.104 0.00 0.00 -0.017 A ATOM 16 C LIG 1 -2.425 -0.489 -0.414 0.00 0.00 +0.036 A ATOM 17 C LIG 1 -3.595 -0.527 -1.145 0.00 0.00 +0.176 A ATOM 18 O LIG 1 -4.839 -0.764 -0.648 0.00 0.00 -0.435 OA ATOM 19 C LIG 1 -5.635 -0.681 -1.848 0.00 0.00 +0.429 C ATOM 20 O LIG 1 -4.859 -0.400 -3.031 0.00 0.00 -0.435 OA ATOM 21 C LIG 1 -3.606 -0.319 -2.505 0.00 0.00 +0.176 A ATOM 22 C LIG 1 -2.447 -0.062 -3.210 0.00 0.00 +0.040 A ATOM 23 C LIG 1 -1.249 -0.018 -2.494 0.00 0.00 -0.001 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 5 ENDMDL MODEL 5401 REMARK Name = DCSD006000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.712 -1.973 0.459 0.00 0.00 +0.017 A ATOM 2 C LIG 1 0.817 -0.709 -0.096 0.00 0.00 -0.021 A ATOM 3 C LIG 1 -0.293 0.284 0.021 0.00 0.00 +0.031 C ATOM 4 C LIG 1 1.978 -0.348 -0.777 0.00 0.00 -0.009 A ATOM 5 C LIG 1 3.066 -1.239 -0.918 0.00 0.00 -0.027 A ATOM 6 C LIG 1 4.317 -0.775 -1.675 0.00 0.00 +0.019 C ATOM 7 C LIG 1 4.784 0.626 -1.212 0.00 0.00 +0.004 C ATOM 8 C LIG 1 3.985 -0.702 -3.182 0.00 0.00 +0.004 C ATOM 9 C LIG 1 5.509 -1.730 -1.445 0.00 0.00 +0.004 C ATOM 10 C LIG 1 5.102 -3.188 -1.572 0.00 0.00 +0.004 C ATOM 11 C LIG 1 4.057 -3.592 -0.508 0.00 0.00 +0.019 C ATOM 12 C LIG 1 4.742 -3.750 0.868 0.00 0.00 +0.004 C ATOM 13 C LIG 1 3.507 -4.973 -0.939 0.00 0.00 +0.004 C ATOM 14 C LIG 1 2.942 -2.546 -0.385 0.00 0.00 -0.027 A ATOM 15 C LIG 1 1.762 -2.878 0.317 0.00 0.00 -0.003 A ENDROOT BRANCH 1 16 ATOM 16 C LIG 1 -0.480 -2.382 1.189 0.00 0.00 +0.124 C ATOM 17 N LIG 1 -0.649 -2.218 2.485 0.00 0.00 -0.029 NA BRANCH 16 19 ATOM 18 C LIG 1 -1.515 -3.235 -0.940 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -1.616 -3.033 0.437 0.00 0.00 +0.021 A ATOM 20 C LIG 1 -2.766 -3.432 1.118 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.815 -4.033 0.423 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -3.715 -4.235 -0.954 0.00 0.00 +0.035 A ATOM 23 BR LIG 1 -5.136 -5.049 -1.896 0.00 0.00 -0.049 Br ATOM 24 C LIG 1 -2.565 -3.836 -1.635 0.00 0.00 +0.007 A ENDBRANCH 16 19 BRANCH 17 25 ATOM 25 O LIG 1 0.446 -1.568 3.060 0.00 0.00 -0.143 OA ATOM 26 H LIG 1 0.178 -1.522 3.993 0.00 0.00 +0.000 HD ENDBRANCH 17 25 ENDBRANCH 1 16 TORSDOF 3 ENDMDL MODEL 5402 REMARK Name = DCSD006001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.825 4.751 6.470 0.00 0.00 +0.075 A ATOM 2 C LIG 1 -2.130 3.644 6.956 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -1.303 2.911 6.104 0.00 0.00 +0.125 A ATOM 4 C LIG 1 -1.172 3.285 4.767 0.00 0.00 -0.003 A ATOM 5 C LIG 1 -0.295 2.522 3.829 0.00 0.00 +0.032 C ATOM 6 C LIG 1 -1.868 4.392 4.281 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -2.695 5.125 5.132 0.00 0.00 +0.016 A ENDROOT BRANCH 1 10 ATOM 8 C LIG 1 -3.913 5.271 8.689 0.00 0.00 +0.269 C ATOM 9 O LIG 1 -3.420 4.357 9.346 0.00 0.00 -0.268 OA ATOM 10 N LIG 1 -3.651 5.486 7.321 0.00 0.00 -0.175 N ATOM 11 H LIG 1 -4.131 6.287 6.895 0.00 0.00 +0.000 HD BRANCH 8 15 ATOM 12 C LIG 1 -6.693 7.984 10.446 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -6.758 7.705 9.081 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -5.849 6.817 8.506 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -4.874 6.208 9.296 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -4.809 6.487 10.661 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -5.718 7.375 11.236 0.00 0.00 +0.000 A ENDBRANCH 8 15 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 S LIG 1 -0.435 1.515 6.753 0.00 0.00 +0.098 S ATOM 19 O LIG 1 -0.808 1.400 8.150 0.00 0.00 -0.148 OA ATOM 20 O LIG 1 0.959 1.633 6.372 0.00 0.00 -0.148 OA BRANCH 18 21 ATOM 21 N LIG 1 -1.157 0.242 5.871 0.00 0.00 -0.021 N ATOM 22 H LIG 1 -0.534 -0.351 5.309 0.00 0.00 +0.000 HD ATOM 23 C LIG 1 -2.546 -0.092 5.886 0.00 0.00 +0.442 C ATOM 24 O LIG 1 -3.387 0.537 6.517 0.00 0.00 -0.223 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.812 -1.190 5.117 0.00 0.00 -0.440 OA BRANCH 25 26 ATOM 26 C LIG 1 -4.179 -1.603 5.071 0.00 0.00 +0.138 C ATOM 27 C LIG 1 -4.629 -1.956 6.488 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -4.259 -2.828 4.162 0.00 0.00 +0.044 C ATOM 29 C LIG 1 -5.014 -0.457 4.503 0.00 0.00 +0.044 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 18 21 ENDBRANCH 3 18 TORSDOF 6 ENDMDL MODEL 5403 REMARK Name = DCSD006002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.703 -2.020 -0.824 0.00 0.00 +0.008 C ATOM 2 C LIG 1 1.935 -1.255 -0.640 0.00 0.00 +0.035 C ATOM 3 BR LIG 1 3.523 -2.023 -1.256 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 1.904 -0.011 -0.120 0.00 0.00 +0.008 C ATOM 5 C LIG 1 0.635 0.534 0.289 0.00 0.00 +0.018 C ATOM 6 C LIG 1 -0.473 -0.426 0.641 0.00 0.00 +0.060 C ATOM 7 N LIG 1 -1.652 0.476 0.549 0.00 0.00 -0.320 N ATOM 8 C LIG 1 -3.025 -0.005 0.763 0.00 0.00 +0.131 C ATOM 9 C LIG 1 -1.237 1.682 0.374 0.00 0.00 +0.137 C ATOM 10 C LIG 1 0.223 1.804 0.220 0.00 0.00 +0.025 C ATOM 11 C LIG 1 -0.454 -1.631 -0.253 0.00 0.00 +0.018 C ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -2.091 2.881 0.282 0.00 0.00 +0.357 C ATOM 13 O LIG 1 -2.382 3.567 1.242 0.00 0.00 -0.243 OA BRANCH 12 14 ATOM 14 O LIG 1 -2.455 3.045 -1.012 0.00 0.00 -0.444 OA BRANCH 14 15 ATOM 15 C LIG 1 -3.292 4.177 -1.266 0.00 0.00 +0.209 C ATOM 16 C LIG 1 -3.615 4.230 -2.744 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 12 TORSDOF 3 ENDMDL MODEL 5404 REMARK Name = DCSD006003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.905 1.737 -1.437 0.00 0.00 +0.008 C ATOM 2 C LIG 1 -2.079 0.953 -1.820 0.00 0.00 +0.035 C ATOM 3 BR LIG 1 -3.296 1.746 -2.995 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 -2.223 -0.321 -1.403 0.00 0.00 +0.008 C ATOM 5 C LIG 1 -1.218 -0.879 -0.534 0.00 0.00 +0.018 C ATOM 6 C LIG 1 -0.397 0.075 0.310 0.00 0.00 +0.070 C ATOM 7 N LIG 1 0.715 -0.819 0.652 0.00 0.00 -0.243 N ATOM 8 C LIG 1 1.927 -0.426 1.546 0.00 0.00 +0.421 C ATOM 9 O LIG 1 2.777 -1.280 1.742 0.00 0.00 -0.223 OA ATOM 10 C LIG 1 0.490 -2.010 0.248 0.00 0.00 +0.086 C ATOM 11 C LIG 1 -0.756 -2.137 -0.515 0.00 0.00 +0.021 C ATOM 12 C LIG 1 -0.079 1.326 -0.455 0.00 0.00 +0.018 C ENDROOT BRANCH 8 13 ATOM 13 O LIG 1 1.890 0.845 2.018 0.00 0.00 -0.440 OA BRANCH 13 14 ATOM 14 C LIG 1 2.992 1.219 2.850 0.00 0.00 +0.138 C ATOM 15 C LIG 1 3.013 0.301 4.071 0.00 0.00 +0.044 C ATOM 16 C LIG 1 2.778 2.671 3.272 0.00 0.00 +0.044 C ATOM 17 C LIG 1 4.281 1.079 2.041 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 8 13 TORSDOF 2 ENDMDL MODEL 5405 REMARK Name = DCSD006004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.017 0.556 2.429 0.00 0.00 +0.038 C ATOM 2 C LIG 1 -1.490 1.829 1.901 0.00 0.00 +0.139 C ATOM 3 C LIG 1 -1.282 2.181 0.617 0.00 0.00 +0.038 C ATOM 4 C LIG 1 -0.542 1.275 -0.227 0.00 0.00 +0.024 C ATOM 5 C LIG 1 0.434 0.329 0.455 0.00 0.00 +0.070 C ATOM 6 N LIG 1 0.639 -0.631 -0.637 0.00 0.00 -0.243 N ATOM 7 C LIG 1 1.574 -1.872 -0.553 0.00 0.00 +0.421 C ATOM 8 O LIG 1 1.642 -2.581 -1.544 0.00 0.00 -0.223 OA ATOM 9 C LIG 1 0.068 -0.238 -1.711 0.00 0.00 +0.089 C ATOM 10 C LIG 1 -0.706 0.997 -1.529 0.00 0.00 +0.061 C ATOM 11 C LIG 1 -0.129 -0.190 1.746 0.00 0.00 +0.021 C ENDROOT BRANCH 2 12 ATOM 12 O LIG 1 -2.225 2.584 2.785 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 -2.660 3.804 2.231 0.00 0.00 +0.253 C ENDBRANCH 2 12 BRANCH 10 14 ATOM 14 C LIG 1 -1.588 1.629 -2.492 0.00 0.00 +0.236 C ATOM 15 O LIG 1 -1.791 1.174 -3.619 0.00 0.00 -0.283 OA ENDBRANCH 10 14 BRANCH 7 16 ATOM 16 O LIG 1 2.213 -2.026 0.635 0.00 0.00 -0.432 OA BRANCH 16 17 ATOM 17 C LIG 1 3.071 -3.167 0.721 0.00 0.00 +0.210 C ATOM 18 C LIG 1 3.707 -3.203 2.094 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 7 16 TORSDOF 4 ENDMDL MODEL 5406 REMARK Name = DCSD006005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.017 0.556 2.429 0.00 0.00 +0.038 C ATOM 2 C LIG 1 -1.490 1.829 1.901 0.00 0.00 +0.139 C ATOM 3 C LIG 1 -1.282 2.181 0.617 0.00 0.00 +0.038 C ATOM 4 C LIG 1 -0.542 1.275 -0.227 0.00 0.00 +0.024 C ATOM 5 C LIG 1 0.434 0.329 0.455 0.00 0.00 +0.070 C ATOM 6 N LIG 1 0.639 -0.631 -0.637 0.00 0.00 -0.243 N ATOM 7 C LIG 1 1.574 -1.872 -0.553 0.00 0.00 +0.421 C ATOM 8 O LIG 1 1.642 -2.581 -1.544 0.00 0.00 -0.223 OA ATOM 9 C LIG 1 0.068 -0.238 -1.711 0.00 0.00 +0.089 C ATOM 10 C LIG 1 -0.706 0.997 -1.529 0.00 0.00 +0.061 C ATOM 11 C LIG 1 -0.129 -0.190 1.746 0.00 0.00 +0.021 C ENDROOT BRANCH 2 12 ATOM 12 O LIG 1 -2.225 2.584 2.785 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 -2.660 3.804 2.231 0.00 0.00 +0.253 C ENDBRANCH 2 12 BRANCH 10 14 ATOM 14 C LIG 1 -1.588 1.629 -2.492 0.00 0.00 +0.236 C ATOM 15 O LIG 1 -1.791 1.174 -3.619 0.00 0.00 -0.283 OA ENDBRANCH 10 14 BRANCH 7 16 ATOM 16 O LIG 1 2.213 -2.026 0.635 0.00 0.00 -0.440 OA BRANCH 16 17 ATOM 17 C LIG 1 3.071 -3.167 0.721 0.00 0.00 +0.138 C ATOM 18 C LIG 1 2.228 -4.425 0.513 0.00 0.00 +0.044 C ATOM 19 C LIG 1 3.699 -3.166 2.113 0.00 0.00 +0.044 C ATOM 20 C LIG 1 4.148 -3.049 -0.356 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 7 16 TORSDOF 4 ENDMDL MODEL 5407 REMARK Name = DCSD006006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.454 -1.391 1.312 0.00 0.00 -0.208 N ATOM 2 C LIG 1 0.634 -0.015 0.826 0.00 0.00 +0.083 C ATOM 3 C LIG 1 -0.702 0.189 0.134 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -1.560 -0.815 0.368 0.00 0.00 +0.063 C ATOM 5 C LIG 1 -0.803 1.286 -0.797 0.00 0.00 +0.038 C ATOM 6 C LIG 1 0.322 1.730 -1.388 0.00 0.00 +0.139 C ATOM 7 C LIG 1 1.616 1.103 -1.134 0.00 0.00 +0.038 C ATOM 8 C LIG 1 1.779 0.247 -0.107 0.00 0.00 +0.022 C ATOM 9 C LIG 1 -0.746 -1.785 1.111 0.00 0.00 +0.103 C ENDROOT BRANCH 1 10 ATOM 10 S LIG 1 1.614 -2.276 2.156 0.00 0.00 +0.086 S ATOM 11 O LIG 1 2.720 -1.381 2.433 0.00 0.00 -0.148 OA ATOM 12 O LIG 1 1.790 -3.522 1.436 0.00 0.00 -0.148 OA BRANCH 10 18 ATOM 13 C LIG 1 -0.382 -4.114 5.146 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -0.637 -3.066 6.030 0.00 0.00 -0.022 A ATOM 15 C LIG 1 -1.375 -3.324 7.301 0.00 0.00 +0.031 C ATOM 16 C LIG 1 -0.202 -1.776 5.727 0.00 0.00 -0.003 A ATOM 17 C LIG 1 0.488 -1.533 4.539 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.742 -2.582 3.654 0.00 0.00 +0.128 A ATOM 19 C LIG 1 0.307 -3.872 3.958 0.00 0.00 +0.020 A ENDBRANCH 10 18 ENDBRANCH 1 10 BRANCH 4 20 ATOM 20 C LIG 1 -2.899 -1.011 -0.155 0.00 0.00 +0.236 C ATOM 21 O LIG 1 -3.526 -2.064 -0.026 0.00 0.00 -0.283 OA ENDBRANCH 4 20 BRANCH 6 22 ATOM 22 O LIG 1 0.342 2.733 -2.328 0.00 0.00 -0.471 OA ATOM 23 C LIG 1 -0.927 3.308 -2.540 0.00 0.00 +0.253 C ENDBRANCH 6 22 TORSDOF 4 ENDMDL MODEL 5408 REMARK Name = DCSD006007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.435 1.515 6.753 0.00 0.00 +0.098 S ATOM 2 O LIG 1 -0.682 2.864 6.282 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 -1.189 0.976 7.869 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 4.002 1.323 7.774 0.00 0.00 -0.000 A ATOM 5 C LIG 1 3.209 0.186 7.935 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.850 0.234 7.625 0.00 0.00 -0.003 A ATOM 7 C LIG 1 1.029 -1.000 7.811 0.00 0.00 +0.032 C ATOM 8 C LIG 1 1.284 1.418 7.154 0.00 0.00 +0.123 A ATOM 9 C LIG 1 2.076 2.555 6.992 0.00 0.00 +0.020 A ATOM 10 C LIG 1 3.435 2.507 7.302 0.00 0.00 +0.001 A ENDBRANCH 1 8 BRANCH 1 11 ATOM 11 N LIG 1 -0.525 0.432 5.434 0.00 0.00 -0.021 N ATOM 12 H LIG 1 -1.173 -0.360 5.522 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 0.193 0.562 4.206 0.00 0.00 +0.442 C ATOM 14 O LIG 1 0.993 1.463 3.982 0.00 0.00 -0.223 OA BRANCH 13 15 ATOM 15 O LIG 1 -0.125 -0.433 3.324 0.00 0.00 -0.440 OA BRANCH 15 16 ATOM 16 C LIG 1 0.544 -0.386 2.063 0.00 0.00 +0.138 C ATOM 17 C LIG 1 0.184 0.928 1.371 0.00 0.00 +0.044 C ATOM 18 C LIG 1 0.057 -1.577 1.240 0.00 0.00 +0.044 C ATOM 19 C LIG 1 2.049 -0.479 2.307 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 5409 REMARK Name = DCSD006008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.435 1.515 6.753 0.00 0.00 +0.098 S ATOM 2 O LIG 1 -1.231 0.998 7.850 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 0.946 1.901 6.965 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 -2.712 5.109 5.121 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -3.211 4.390 6.208 0.00 0.00 -0.021 A ATOM 6 C LIG 1 -4.497 4.797 6.844 0.00 0.00 +0.031 C ATOM 7 C LIG 1 -2.506 3.291 6.699 0.00 0.00 +0.016 A ATOM 8 C LIG 1 -1.303 2.911 6.104 0.00 0.00 +0.123 A ATOM 9 C LIG 1 -0.805 3.630 5.018 0.00 0.00 -0.003 A ATOM 10 C LIG 1 0.480 3.250 4.358 0.00 0.00 +0.032 C ATOM 11 C LIG 1 -1.509 4.729 4.527 0.00 0.00 -0.003 A ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 N LIG 1 -0.525 0.432 5.434 0.00 0.00 -0.021 N ATOM 13 H LIG 1 0.364 0.087 5.050 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -1.730 -0.065 4.852 0.00 0.00 +0.442 C ATOM 15 O LIG 1 -2.849 0.270 5.221 0.00 0.00 -0.223 OA BRANCH 14 16 ATOM 16 O LIG 1 -1.478 -0.953 3.843 0.00 0.00 -0.440 OA BRANCH 16 17 ATOM 17 C LIG 1 -2.625 -1.508 3.199 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -3.448 -2.267 4.239 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -2.128 -2.457 2.111 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -3.438 -0.368 2.587 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 5410 REMARK Name = DCSD006009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.673 5.214 5.072 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -1.617 4.596 4.402 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.973 3.501 4.976 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -1.384 3.023 6.221 0.00 0.00 +0.123 A ATOM 5 C LIG 1 -2.440 3.641 6.891 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -2.906 3.154 8.224 0.00 0.00 +0.032 C ATOM 7 C LIG 1 -3.084 4.737 6.316 0.00 0.00 -0.003 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.187 5.096 3.106 0.00 0.00 +0.249 C ATOM 9 O LIG 1 -1.726 4.601 2.107 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -0.191 6.088 3.054 0.00 0.00 -0.273 N ATOM 11 C LIG 1 0.417 6.644 4.262 0.00 0.00 +0.115 C ATOM 12 C LIG 1 0.303 6.626 1.795 0.00 0.00 +0.115 C ENDBRANCH 2 8 BRANCH 4 13 ATOM 13 S LIG 1 -0.545 1.633 6.920 0.00 0.00 +0.098 S ATOM 14 O LIG 1 0.496 1.256 5.984 0.00 0.00 -0.148 OA ATOM 15 O LIG 1 -1.543 0.668 7.338 0.00 0.00 -0.148 OA BRANCH 13 16 ATOM 16 N LIG 1 0.169 2.344 8.301 0.00 0.00 -0.021 N ATOM 17 H LIG 1 -0.071 1.936 9.214 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 1.101 3.425 8.287 0.00 0.00 +0.442 C ATOM 19 O LIG 1 1.465 3.992 7.264 0.00 0.00 -0.223 OA BRANCH 18 20 ATOM 20 O LIG 1 1.532 3.740 9.546 0.00 0.00 -0.440 OA BRANCH 20 21 ATOM 21 C LIG 1 2.472 4.812 9.633 0.00 0.00 +0.138 C ATOM 22 C LIG 1 3.720 4.430 8.839 0.00 0.00 +0.044 C ATOM 23 C LIG 1 2.813 5.004 11.109 0.00 0.00 +0.044 C ATOM 24 C LIG 1 1.827 6.073 9.062 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 13 16 ENDBRANCH 4 13 TORSDOF 5 ENDMDL MODEL 5411 REMARK Name = DCSD006011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.435 1.515 6.753 0.00 0.00 +0.098 S ATOM 2 O LIG 1 -1.231 0.998 7.850 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 0.946 1.901 6.965 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 -2.714 5.106 5.118 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -3.213 4.387 6.204 0.00 0.00 +0.077 A ATOM 6 C LIG 1 -2.507 3.290 6.697 0.00 0.00 +0.026 A ATOM 7 C LIG 1 -1.303 2.911 6.104 0.00 0.00 +0.123 A ATOM 8 C LIG 1 -0.804 3.630 5.018 0.00 0.00 -0.003 A ATOM 9 C LIG 1 0.483 3.252 4.360 0.00 0.00 +0.032 C ATOM 10 C LIG 1 -1.510 4.728 4.525 0.00 0.00 -0.003 A BRANCH 5 11 ATOM 11 C LIG 1 -4.470 4.782 6.821 0.00 0.00 +0.341 C ATOM 12 O LIG 1 -4.896 5.944 6.859 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 -5.126 3.708 7.356 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 -6.382 3.969 7.993 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 1 15 ATOM 15 N LIG 1 -0.525 0.432 5.434 0.00 0.00 -0.021 N ATOM 16 H LIG 1 0.364 0.087 5.050 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 -1.730 -0.065 4.852 0.00 0.00 +0.442 C ATOM 18 O LIG 1 -2.849 0.270 5.221 0.00 0.00 -0.223 OA BRANCH 17 19 ATOM 19 O LIG 1 -1.478 -0.953 3.843 0.00 0.00 -0.440 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.625 -1.508 3.199 0.00 0.00 +0.138 C ATOM 21 C LIG 1 -3.448 -2.267 4.239 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -2.128 -2.457 2.111 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -3.438 -0.368 2.587 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 15 TORSDOF 6 ENDMDL MODEL 5412 REMARK Name = DCSD006012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.339 3.133 4.783 0.00 0.00 +0.024 A ATOM 2 C LIG 1 -1.198 3.031 6.167 0.00 0.00 +0.123 A ATOM 3 C LIG 1 -1.749 4.007 6.998 0.00 0.00 -0.003 A ATOM 4 C LIG 1 -1.614 3.928 8.484 0.00 0.00 +0.032 C ATOM 5 C LIG 1 -2.441 5.084 6.445 0.00 0.00 -0.007 A ATOM 6 C LIG 1 -2.583 5.185 5.061 0.00 0.00 -0.018 A ATOM 7 C LIG 1 -3.330 6.349 4.495 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -2.032 4.210 4.230 0.00 0.00 +0.051 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 -2.165 4.292 2.782 0.00 0.00 +0.249 C ATOM 10 O LIG 1 -3.149 3.735 2.278 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -1.179 4.973 2.047 0.00 0.00 -0.273 N ATOM 12 C LIG 1 -0.035 5.615 2.690 0.00 0.00 +0.115 C ATOM 13 C LIG 1 -1.232 5.085 0.597 0.00 0.00 +0.115 C ENDBRANCH 8 9 BRANCH 2 14 ATOM 14 S LIG 1 -0.314 1.654 6.834 0.00 0.00 +0.098 S ATOM 15 O LIG 1 0.134 0.856 5.709 0.00 0.00 -0.148 OA ATOM 16 O LIG 1 -1.125 1.060 7.879 0.00 0.00 -0.148 OA BRANCH 14 17 ATOM 17 N LIG 1 1.031 2.438 7.538 0.00 0.00 -0.021 N ATOM 18 H LIG 1 1.183 2.295 8.545 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 1.983 3.239 6.837 0.00 0.00 +0.442 C ATOM 20 O LIG 1 1.911 3.483 5.638 0.00 0.00 -0.223 OA BRANCH 19 21 ATOM 21 O LIG 1 2.973 3.692 7.663 0.00 0.00 -0.440 OA BRANCH 21 22 ATOM 22 C LIG 1 3.976 4.503 7.050 0.00 0.00 +0.138 C ATOM 23 C LIG 1 4.670 3.680 5.965 0.00 0.00 +0.044 C ATOM 24 C LIG 1 4.971 4.904 8.137 0.00 0.00 +0.044 C ATOM 25 C LIG 1 3.305 5.738 6.452 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 14 17 ENDBRANCH 2 14 TORSDOF 5 ENDMDL MODEL 5413 REMARK Name = DCSD006013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.430 -0.418 -0.777 0.00 0.00 +0.091 C ATOM 2 C LIG 1 0.465 1.062 -0.626 0.00 0.00 +0.268 C ATOM 3 O LIG 1 0.855 1.850 -1.471 0.00 0.00 -0.268 OA ATOM 4 N LIG 1 -0.026 1.355 0.638 0.00 0.00 -0.195 N ATOM 5 H LIG 1 -0.079 2.298 1.010 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -0.426 0.182 1.370 0.00 0.00 +0.158 C ATOM 7 C LIG 1 -0.069 -0.879 0.380 0.00 0.00 +0.197 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.788 -2.622 -4.150 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.663 -1.770 -3.475 0.00 0.00 +0.000 A ATOM 10 C LIG 1 2.217 -1.047 -2.368 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.897 -1.176 -1.937 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.022 -2.027 -2.612 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.468 -2.750 -3.719 0.00 0.00 +0.000 A ENDBRANCH 1 11 BRANCH 7 14 ATOM 14 O LIG 1 -0.218 -2.199 0.712 0.00 0.00 -0.289 OA ATOM 15 H LIG 1 -0.599 -2.284 1.597 0.00 0.00 +0.000 HD ENDBRANCH 7 14 BRANCH 6 16 ATOM 16 C LIG 1 -1.908 0.222 1.711 0.00 0.00 +0.041 C BRANCH 16 17 ATOM 17 C LIG 1 -2.216 1.349 2.692 0.00 0.00 +0.060 C BRANCH 17 18 ATOM 18 S LIG 1 -3.988 1.385 3.084 0.00 0.00 -0.139 S ATOM 19 C LIG 1 -4.572 2.206 1.583 0.00 0.00 +0.069 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 6 16 TORSDOF 5 ENDMDL MODEL 5414 REMARK Name = DCSD006014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.639 3.539 0.805 0.00 0.00 +0.246 C ATOM 2 O LIG 1 4.881 4.247 1.779 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 3.674 2.542 0.766 0.00 0.00 -0.195 N ATOM 4 H LIG 1 3.554 2.012 -0.093 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 5.377 3.652 -0.516 0.00 0.00 +0.113 C BRANCH 5 10 ATOM 6 C LIG 1 6.941 7.581 -1.270 0.00 0.00 -0.005 A ATOM 7 C LIG 1 7.787 6.555 -0.849 0.00 0.00 -0.022 A ATOM 8 C LIG 1 9.242 6.820 -0.658 0.00 0.00 +0.031 C ATOM 9 C LIG 1 7.272 5.282 -0.606 0.00 0.00 -0.008 A ATOM 10 C LIG 1 5.910 5.035 -0.784 0.00 0.00 -0.017 A ATOM 11 C LIG 1 5.065 6.061 -1.205 0.00 0.00 -0.025 A ATOM 12 C LIG 1 3.604 5.821 -1.402 0.00 0.00 +0.031 C ATOM 13 C LIG 1 5.580 7.334 -1.448 0.00 0.00 -0.005 A ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 3 14 ATOM 14 C LIG 1 2.835 2.227 1.896 0.00 0.00 +0.204 C BRANCH 14 15 ATOM 15 C LIG 1 2.521 0.738 1.990 0.00 0.00 +0.338 C ATOM 16 O LIG 1 2.860 -0.067 1.129 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 1.827 0.431 3.122 0.00 0.00 -0.443 OA ATOM 18 C LIG 1 1.483 -0.948 3.286 0.00 0.00 +0.256 C ENDBRANCH 15 17 ENDBRANCH 14 15 BRANCH 14 19 ATOM 19 C LIG 1 1.564 3.080 1.919 0.00 0.00 +0.091 C BRANCH 19 20 ATOM 20 S LIG 1 0.430 2.733 0.534 0.00 0.00 -0.137 S ATOM 21 C LIG 1 -0.829 3.969 0.919 0.00 0.00 +0.069 C ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 3 14 TORSDOF 7 ENDMDL MODEL 5415 REMARK Name = DCSD006015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.058 A ATOM 3 CL LIG 1 4.251 -2.339 -0.223 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 1.747 -1.103 4.396 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.008 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.002 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 -0.300 0.174 -0.210 0.00 0.00 +0.220 C BRANCH 9 10 ATOM 10 C LIG 1 -1.646 -0.523 0.005 0.00 0.00 +0.411 C ATOM 11 F LIG 1 -2.647 0.071 -0.677 0.00 0.00 -0.169 F ATOM 12 F LIG 1 -1.980 -0.512 1.316 0.00 0.00 -0.169 F ATOM 13 F LIG 1 -1.600 -1.819 -0.381 0.00 0.00 -0.169 F ENDBRANCH 9 10 BRANCH 9 14 ATOM 14 C LIG 1 -0.321 1.697 0.073 0.00 0.00 +0.377 C ATOM 15 O LIG 1 -1.437 2.277 -0.031 0.00 0.00 -0.245 OA ATOM 16 O LIG 1 0.805 2.185 0.384 0.00 0.00 -0.245 OA ENDBRANCH 9 14 ENDBRANCH 8 9 TORSDOF 3 ENDMDL MODEL 5416 REMARK Name = DCSD006016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.337 -0.985 1.828 0.00 0.00 +0.101 C ATOM 2 N LIG 1 1.431 -0.680 2.447 0.00 0.00 -0.087 NA ATOM 3 O LIG 1 2.412 -0.418 1.460 0.00 0.00 -0.372 OA ATOM 4 C LIG 1 1.960 -0.972 0.207 0.00 0.00 +0.271 C ATOM 5 C LIG 1 0.441 -0.944 0.341 0.00 0.00 +0.105 C ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 2.466 -0.150 -0.969 0.00 0.00 +0.026 A ATOM 7 C LIG 1 3.722 0.454 -0.910 0.00 0.00 +0.011 A ATOM 8 C LIG 1 4.185 1.208 -1.988 0.00 0.00 +0.058 A ATOM 9 CL LIG 1 5.735 1.954 -1.913 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 3.392 1.359 -3.125 0.00 0.00 +0.023 A ATOM 11 C LIG 1 2.136 0.755 -3.185 0.00 0.00 +0.058 A ATOM 12 CL LIG 1 1.158 0.940 -4.589 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 1.673 0.001 -2.107 0.00 0.00 +0.011 A ENDBRANCH 4 6 BRANCH 1 15 ATOM 14 C LIG 1 -0.971 -1.343 3.914 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -0.926 -1.318 2.521 0.00 0.00 +0.017 A ATOM 16 C LIG 1 -2.073 -1.607 1.781 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -3.264 -1.921 2.435 0.00 0.00 -0.015 A ATOM 18 C LIG 1 -4.478 -2.225 1.619 0.00 0.00 +0.031 C ATOM 19 C LIG 1 -3.309 -1.946 3.829 0.00 0.00 +0.076 A ATOM 20 C LIG 1 -2.162 -1.657 4.569 0.00 0.00 +0.006 A BRANCH 19 21 ATOM 21 C LIG 1 -4.557 -2.274 4.541 0.00 0.00 +0.387 C ATOM 22 O LIG 1 -4.798 -3.505 4.829 0.00 0.00 -0.241 OA ATOM 23 O LIG 1 -5.361 -1.319 4.851 0.00 0.00 -0.241 OA ENDBRANCH 19 21 ENDBRANCH 1 15 BRANCH 4 24 ATOM 24 C LIG 1 2.507 -2.404 0.106 0.00 0.00 +0.437 C ATOM 25 F LIG 1 2.098 -2.974 -1.038 0.00 0.00 -0.166 F ATOM 26 F LIG 1 2.067 -3.141 1.138 0.00 0.00 -0.166 F ATOM 27 F LIG 1 3.849 -2.388 0.126 0.00 0.00 -0.166 F ENDBRANCH 4 24 TORSDOF 4 ENDMDL MODEL 5417 REMARK Name = DCSD006017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.337 -0.985 1.828 0.00 0.00 +0.101 C ATOM 2 N LIG 1 1.431 -0.680 2.447 0.00 0.00 -0.087 NA ATOM 3 O LIG 1 2.412 -0.418 1.460 0.00 0.00 -0.372 OA ATOM 4 C LIG 1 1.960 -0.972 0.207 0.00 0.00 +0.271 C ATOM 5 C LIG 1 0.441 -0.944 0.341 0.00 0.00 +0.105 C ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 2.466 -0.150 -0.969 0.00 0.00 +0.026 A ATOM 7 C LIG 1 3.722 0.454 -0.910 0.00 0.00 +0.011 A ATOM 8 C LIG 1 4.185 1.208 -1.988 0.00 0.00 +0.058 A ATOM 9 CL LIG 1 5.735 1.954 -1.913 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 3.392 1.359 -3.125 0.00 0.00 +0.023 A ATOM 11 C LIG 1 2.136 0.755 -3.185 0.00 0.00 +0.058 A ATOM 12 CL LIG 1 1.158 0.940 -4.589 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 1.673 0.001 -2.107 0.00 0.00 +0.011 A ENDBRANCH 4 6 BRANCH 1 15 ATOM 14 C LIG 1 -0.971 -1.343 3.914 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -0.926 -1.318 2.521 0.00 0.00 +0.017 A ATOM 16 C LIG 1 -2.074 -1.605 1.781 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -3.265 -1.917 2.436 0.00 0.00 -0.017 A ATOM 18 C LIG 1 -4.480 -2.218 1.620 0.00 0.00 +0.031 C ATOM 19 C LIG 1 -3.309 -1.942 3.829 0.00 0.00 +0.053 A ATOM 20 C LIG 1 -2.162 -1.655 4.569 0.00 0.00 +0.004 A BRANCH 19 21 ATOM 21 C LIG 1 -4.540 -2.264 4.538 0.00 0.00 +0.284 C ATOM 22 O LIG 1 -5.358 -1.382 4.848 0.00 0.00 -0.267 OA ATOM 23 N LIG 1 -4.780 -3.601 4.841 0.00 0.00 -0.084 N ATOM 24 H LIG 1 -5.619 -3.889 5.334 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 -4.101 -4.302 4.564 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 1 15 BRANCH 4 26 ATOM 26 C LIG 1 2.507 -2.404 0.106 0.00 0.00 +0.437 C ATOM 27 F LIG 1 2.098 -2.974 -1.038 0.00 0.00 -0.166 F ATOM 28 F LIG 1 2.067 -3.141 1.138 0.00 0.00 -0.166 F ATOM 29 F LIG 1 3.849 -2.388 0.126 0.00 0.00 -0.166 F ENDBRANCH 4 26 TORSDOF 4 ENDMDL MODEL 5418 REMARK Name = DCSD006018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.236 1.669 -1.895 0.00 0.00 +0.022 A ATOM 2 C LIG 1 1.742 0.418 -1.316 0.00 0.00 +0.101 A ATOM 3 N LIG 1 0.927 -0.099 -0.475 0.00 0.00 -0.224 N ATOM 4 N LIG 1 1.094 -1.223 0.213 0.00 0.00 -0.133 NA ATOM 5 C LIG 1 -0.019 -1.441 1.020 0.00 0.00 +0.243 A ATOM 6 CL LIG 1 0.089 -2.883 1.965 0.00 0.00 -0.040 Cl ATOM 7 N LIG 1 -1.109 -0.743 1.171 0.00 0.00 -0.202 NA ATOM 8 C LIG 1 -1.195 0.401 0.422 0.00 0.00 +0.158 A ATOM 9 CL LIG 1 -2.615 1.358 0.586 0.00 0.00 -0.060 Cl ATOM 10 C LIG 1 -0.194 0.725 -0.393 0.00 0.00 +0.111 A ATOM 11 C LIG 1 0.044 1.818 -1.298 0.00 0.00 +0.023 A ENDROOT TORSDOF 0 ENDMDL MODEL 5419 REMARK Name = DCSD006019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.400 -1.652 -0.483 0.00 0.00 +0.087 A ATOM 2 C LIG 1 1.008 -0.374 -0.116 0.00 0.00 +0.128 A ATOM 3 S LIG 1 2.353 0.677 0.169 0.00 0.00 -0.073 S ATOM 4 C LIG 1 3.414 -0.564 -0.193 0.00 0.00 +0.005 A ATOM 5 C LIG 1 4.893 -0.619 -0.224 0.00 0.00 +0.033 C ATOM 6 C LIG 1 5.129 -2.159 -0.300 0.00 0.00 +0.010 C ATOM 7 C LIG 1 3.805 -2.795 -0.834 0.00 0.00 +0.028 C ATOM 8 C LIG 1 2.806 -1.744 -0.523 0.00 0.00 -0.009 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 -0.263 0.086 0.025 0.00 0.00 -0.120 N ATOM 10 H LIG 1 -0.459 1.067 0.257 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -1.077 -0.502 -0.185 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 1 12 ATOM 12 C LIG 1 0.496 -2.717 -0.778 0.00 0.00 +0.102 C ATOM 13 N LIG 1 -0.239 -3.583 -1.018 0.00 0.00 -0.191 NA ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 5420 REMARK Name = DCSD006020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.476 -1.427 0.247 0.00 0.00 +0.100 A ATOM 2 N LIG 1 0.559 -0.321 -0.558 0.00 0.00 -0.303 N ATOM 3 C LIG 1 1.232 0.104 -1.739 0.00 0.00 +0.166 C ATOM 4 S LIG 1 0.682 1.844 -2.073 0.00 0.00 -0.108 S ATOM 5 C LIG 1 -0.467 1.997 -0.619 0.00 0.00 +0.123 C ATOM 6 C LIG 1 -0.380 0.694 0.080 0.00 0.00 +0.132 A ATOM 7 N LIG 1 -0.940 0.207 1.146 0.00 0.00 -0.227 NA ATOM 8 CA LIG 1 -0.398 -1.091 1.223 0.00 0.00 +0.142 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 -0.764 -2.007 2.293 0.00 0.00 +0.255 C ATOM 10 O LIG 1 -1.557 -1.709 3.185 0.00 0.00 -0.281 OA ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 5421 REMARK Name = DCSD006021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.077 -3.541 0.619 0.00 0.00 +0.184 A ATOM 2 N LIG 1 -1.957 -2.574 0.945 0.00 0.00 -0.230 NA ATOM 3 C LIG 1 -1.557 -1.307 0.717 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -0.321 -1.018 0.182 0.00 0.00 +0.080 A ATOM 5 N LIG 1 0.559 -1.985 -0.144 0.00 0.00 -0.228 NA ATOM 6 C LIG 1 0.088 0.394 -0.055 0.00 0.00 +0.054 C ATOM 7 C LIG 1 0.159 -3.252 0.083 0.00 0.00 +0.197 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 1.042 -4.307 -0.241 0.00 0.00 -0.105 N ATOM 9 H LIG 1 1.953 -4.087 -0.585 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 0.773 -5.245 -0.032 0.00 0.00 +0.000 HD ENDBRANCH 7 8 BRANCH 1 11 ATOM 11 C LIG 1 -1.539 -4.867 0.875 0.00 0.00 +0.123 C ATOM 12 N LIG 1 -1.914 -5.945 1.084 0.00 0.00 -0.189 NA ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 5422 REMARK Name = DCSD006022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.148 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.239 NA ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.060 A ATOM 4 C LIG 1 0.980 -2.130 4.758 0.00 0.00 +0.052 C ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.011 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 -0.018 A ATOM 7 C LIG 1 2.346 0.899 1.045 0.00 0.00 +0.031 C ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.025 A ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -1.842 -1.731 0.947 0.00 0.00 +0.120 C ATOM 10 N LIG 1 -2.828 -2.063 0.432 0.00 0.00 -0.189 NA ENDBRANCH 1 9 TORSDOF 1 ENDMDL MODEL 5423 REMARK Name = DCSD006023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.155 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.239 NA ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.060 A ATOM 4 C LIG 1 0.982 -2.132 4.756 0.00 0.00 +0.052 C ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.015 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.010 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.062 A ATOM 8 BR LIG 1 -0.111 0.345 -0.725 0.00 0.00 -0.047 Br ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -1.853 -1.759 0.980 0.00 0.00 +0.120 C ATOM 10 N LIG 1 -2.844 -2.114 0.492 0.00 0.00 -0.189 NA ENDBRANCH 1 9 TORSDOF 1 ENDMDL MODEL 5424 REMARK Name = DCSD006024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.010 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.059 A ATOM 3 BR LIG 1 -0.116 0.342 -0.724 0.00 0.00 -0.047 Br ATOM 4 CA LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.167 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.243 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.060 A ATOM 7 C LIG 1 0.980 -2.130 4.758 0.00 0.00 +0.052 C ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.015 A ENDROOT BRANCH 4 9 ATOM 9 C LIG 1 -1.883 -1.738 0.914 0.00 0.00 +0.406 C ATOM 10 OXT LIG 1 -1.856 -2.765 0.141 0.00 0.00 -0.239 OA ATOM 11 O LIG 1 -2.951 -1.057 1.133 0.00 0.00 -0.239 OA ENDBRANCH 4 9 TORSDOF 1 ENDMDL MODEL 5425 REMARK Name = DCSD006025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.161 0.608 -0.060 0.00 0.00 +0.085 A ATOM 2 C LIG 1 0.763 0.761 -0.066 0.00 0.00 +0.211 A ATOM 3 N LIG 1 0.394 2.041 -0.170 0.00 0.00 -0.059 NA ATOM 4 O LIG 1 1.585 2.755 -0.234 0.00 0.00 -0.348 OA ATOM 5 C LIG 1 2.630 1.890 -0.167 0.00 0.00 +0.249 A ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 3.973 2.479 -0.222 0.00 0.00 +0.454 C ATOM 7 F LIG 1 4.226 3.363 0.799 0.00 0.00 -0.163 F ATOM 8 F LIG 1 4.237 3.192 -1.369 0.00 0.00 -0.163 F ATOM 9 F LIG 1 5.000 1.567 -0.152 0.00 0.00 -0.163 F ENDBRANCH 5 6 BRANCH 2 10 ATOM 10 N LIG 1 -0.069 -0.306 0.026 0.00 0.00 -0.104 N ATOM 11 H LIG 1 -1.090 -0.203 -0.026 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.287 -1.270 0.056 0.00 0.00 +0.000 HD ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 5426 REMARK Name = DCSD006026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.334 -1.319 0.360 0.00 0.00 +0.119 C ATOM 2 C LIG 1 -0.827 -1.076 -0.548 0.00 0.00 +0.104 C ATOM 3 N LIG 1 -0.798 0.408 -0.638 0.00 0.00 -0.237 N ATOM 4 N LIG 1 0.206 0.951 0.085 0.00 0.00 -0.099 NA ATOM 5 C LIG 1 0.839 -0.118 0.654 0.00 0.00 +0.394 C ENDROOT BRANCH 5 6 ATOM 6 N LIG 1 1.964 -0.070 1.510 0.00 0.00 +0.103 N ATOM 7 O LIG 1 2.424 1.053 1.775 0.00 0.00 +0.043 OA ATOM 8 O LIG 1 2.401 -1.156 1.928 0.00 0.00 -0.575 OA ENDBRANCH 5 6 BRANCH 3 9 ATOM 9 C LIG 1 -1.730 1.216 -1.416 0.00 0.00 +0.192 C BRANCH 9 10 ATOM 10 C LIG 1 -2.907 1.559 -0.543 0.00 0.00 +0.176 C ATOM 11 O LIG 1 -2.994 1.202 0.631 0.00 0.00 -0.294 OA ATOM 12 C LIG 1 -3.995 2.377 -1.187 0.00 0.00 +0.074 C ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 3 ENDMDL MODEL 5427 REMARK Name = DCSD006027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.388 -5.173 1.342 0.00 0.00 -0.236 N ATOM 2 C LIG 1 0.645 -6.112 1.425 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.508 -7.322 1.618 0.00 0.00 -0.274 OA ATOM 4 C LIG 1 2.022 -5.561 1.209 0.00 0.00 +0.171 C ATOM 5 C LIG 1 2.244 -5.334 -0.257 0.00 0.00 +0.239 C ATOM 6 O LIG 1 2.995 -6.084 -0.885 0.00 0.00 -0.274 OA ATOM 7 N LIG 1 1.577 -4.238 -0.804 0.00 0.00 -0.255 N ATOM 8 C LIG 1 1.875 -3.893 -2.195 0.00 0.00 +0.120 C ATOM 9 C LIG 1 0.710 -3.364 -0.058 0.00 0.00 +0.068 A ATOM 10 C LIG 1 0.728 -1.989 -0.393 0.00 0.00 +0.016 A ATOM 11 C LIG 1 -0.055 -1.049 0.276 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -0.884 -1.457 1.303 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -0.944 -2.807 1.640 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -0.182 -3.792 0.960 0.00 0.00 +0.072 A ENDROOT BRANCH 1 18 ATOM 15 C LIG 1 -4.359 -6.378 2.187 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -3.289 -7.000 2.831 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -1.982 -6.603 2.553 0.00 0.00 +0.015 A ATOM 18 C LIG 1 -1.743 -5.584 1.630 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -2.813 -4.962 0.986 0.00 0.00 +0.015 A ATOM 20 C LIG 1 -4.121 -5.359 1.264 0.00 0.00 +0.001 A ENDBRANCH 1 18 TORSDOF 1 ENDMDL MODEL 5428 REMARK Name = DCSD006028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.615 1.516 0.197 0.00 0.00 +0.034 C ATOM 2 C LIG 1 -0.047 0.589 -0.734 0.00 0.00 +0.103 C ATOM 3 N LIG 1 0.182 0.425 -1.988 0.00 0.00 -0.210 NA ATOM 4 C LIG 1 -0.514 -0.722 -2.330 0.00 0.00 +0.257 C ATOM 5 N LIG 1 -1.194 -1.286 -1.361 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -1.089 -0.361 -0.225 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -0.611 -0.955 1.057 0.00 0.00 +0.051 C ATOM 8 C LIG 1 0.222 -0.254 1.844 0.00 0.00 +0.152 C ATOM 9 F LIG 1 0.606 -0.766 3.033 0.00 0.00 -0.203 F ATOM 10 C LIG 1 0.722 1.055 1.455 0.00 0.00 +0.087 C ATOM 11 CL LIG 1 1.544 1.995 2.648 0.00 0.00 -0.080 Cl ENDROOT BRANCH 4 12 ATOM 12 N LIG 1 -0.437 -1.236 -3.596 0.00 0.00 -0.086 N ATOM 13 H LIG 1 -0.951 -2.062 -3.803 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 0.131 -0.766 -4.263 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 1 ENDMDL MODEL 5429 REMARK Name = DCSD006029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.072 0.562 6.902 0.00 0.00 +0.196 C ATOM 2 S LIG 1 1.112 0.404 8.570 0.00 0.00 -0.013 S ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 0.692 -0.561 6.173 0.00 0.00 -0.101 N ATOM 4 H LIG 1 0.439 -1.433 6.625 0.00 0.00 +0.000 HD BRANCH 3 7 ATOM 5 C LIG 1 -0.549 -0.819 4.135 0.00 0.00 +0.284 C ATOM 6 O LIG 1 -1.608 -1.071 4.738 0.00 0.00 -0.267 OA ATOM 7 N LIG 1 0.649 -0.551 4.797 0.00 0.00 -0.085 N ATOM 8 H LIG 1 1.530 -0.380 4.324 0.00 0.00 +0.000 HD BRANCH 5 13 ATOM 9 C LIG 1 -1.381 -1.553 0.556 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -0.433 -0.774 -0.107 0.00 0.00 +0.037 A ATOM 11 C LIG 1 0.477 -0.010 0.624 0.00 0.00 +0.139 A ATOM 12 C LIG 1 0.439 -0.025 2.018 0.00 0.00 +0.042 A ATOM 13 C LIG 1 -0.510 -0.803 2.682 0.00 0.00 +0.060 A ATOM 14 C LIG 1 -1.419 -1.568 1.951 0.00 0.00 +0.005 A BRANCH 11 15 ATOM 15 O LIG 1 1.409 0.755 -0.027 0.00 0.00 -0.474 OA BRANCH 15 16 ATOM 16 C LIG 1 1.835 1.942 0.629 0.00 0.00 +0.223 C BRANCH 16 17 ATOM 17 C LIG 1 2.212 2.984 -0.408 0.00 0.00 +0.120 C BRANCH 17 18 ATOM 18 N LIG 1 2.616 4.219 0.261 0.00 0.00 -0.265 NA ATOM 19 C LIG 1 3.995 4.115 0.760 0.00 0.00 +0.105 C ATOM 20 C LIG 1 4.397 5.418 1.444 0.00 0.00 +0.160 C ATOM 21 O LIG 1 4.277 6.514 0.535 0.00 0.00 -0.351 OA ATOM 22 C LIG 1 2.933 6.643 0.071 0.00 0.00 +0.160 C ATOM 23 C LIG 1 2.494 5.369 -0.646 0.00 0.00 +0.105 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 5 13 ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 24 ATOM 24 N LIG 1 1.380 1.661 6.107 0.00 0.00 -0.189 N ATOM 25 H LIG 1 1.300 1.468 5.111 0.00 0.00 +0.000 HD BRANCH 24 26 ATOM 26 C LIG 1 1.803 2.984 6.389 0.00 0.00 +0.073 A ATOM 27 C LIG 1 2.632 3.657 5.491 0.00 0.00 +0.018 A ATOM 28 C LIG 1 3.049 4.959 5.768 0.00 0.00 +0.018 A ATOM 29 C LIG 1 2.637 5.588 6.943 0.00 0.00 +0.071 A ATOM 30 C LIG 1 1.808 4.916 7.841 0.00 0.00 +0.018 A ATOM 31 C LIG 1 1.391 3.614 7.564 0.00 0.00 +0.018 A BRANCH 29 32 ATOM 32 N LIG 1 3.057 6.906 7.222 0.00 0.00 -0.212 N ATOM 33 H LIG 1 3.137 7.105 8.215 0.00 0.00 +0.000 HD BRANCH 32 34 ATOM 34 C LIG 1 3.386 7.997 6.395 0.00 0.00 +0.074 A ATOM 35 C LIG 1 2.781 8.140 5.152 0.00 0.00 +0.040 A ATOM 36 C LIG 1 3.142 9.230 4.376 0.00 0.00 +0.137 A ATOM 37 N LIG 1 4.045 10.162 4.754 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 4.613 9.990 5.969 0.00 0.00 +0.100 A ATOM 39 C LIG 1 4.321 8.935 6.819 0.00 0.00 +0.037 A BRANCH 36 40 ATOM 40 C LIG 1 2.541 9.429 3.068 0.00 0.00 +0.283 C ATOM 41 O LIG 1 1.683 8.637 2.639 0.00 0.00 -0.267 OA ATOM 42 N LIG 1 2.954 10.553 2.342 0.00 0.00 -0.199 N ATOM 43 H LIG 1 3.610 11.201 2.764 0.00 0.00 +0.000 HD ATOM 44 C LIG 1 2.433 10.899 1.039 0.00 0.00 +0.139 C ENDBRANCH 36 40 ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 12 ENDMDL MODEL 5430 REMARK Name = DCSD006030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.871 -1.478 -1.545 0.00 0.00 +0.188 C ATOM 2 C LIG 1 0.146 -0.383 -1.248 0.00 0.00 +0.140 C ATOM 3 N LIG 1 0.036 -0.166 0.193 0.00 0.00 -0.242 N ATOM 4 C LIG 1 -0.794 -1.180 0.824 0.00 0.00 +0.101 C ATOM 5 C LIG 1 0.632 0.864 0.900 0.00 0.00 +0.405 C ATOM 6 O LIG 1 0.521 1.024 2.114 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 -0.940 -2.263 -0.238 0.00 0.00 +0.067 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 -2.132 -0.878 -1.823 0.00 0.00 -0.470 OA BRANCH 8 13 ATOM 9 C LIG 1 -3.860 -1.835 -5.484 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -3.573 -2.837 -4.557 0.00 0.00 +0.033 A ATOM 11 C LIG 1 -2.995 -2.508 -3.331 0.00 0.00 +0.180 A ATOM 12 F LIG 1 -2.720 -3.476 -2.446 0.00 0.00 -0.201 F ATOM 13 C LIG 1 -2.702 -1.177 -3.032 0.00 0.00 +0.235 A ATOM 14 C LIG 1 -2.989 -0.175 -3.959 0.00 0.00 +0.326 A ATOM 15 C LIG 1 -3.567 -0.504 -5.185 0.00 0.00 +0.079 A BRANCH 14 16 ATOM 16 N LIG 1 -2.698 1.187 -3.671 0.00 0.00 +0.084 N ATOM 17 O LIG 1 -1.576 1.647 -3.987 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 -3.574 1.887 -3.110 0.00 0.00 -0.576 OA ENDBRANCH 14 16 ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 5 19 ATOM 19 O LIG 1 1.364 1.687 0.087 0.00 0.00 -0.442 OA BRANCH 19 20 ATOM 20 C LIG 1 2.021 2.784 0.733 0.00 0.00 +0.138 C ATOM 21 C LIG 1 0.961 3.667 1.389 0.00 0.00 +0.044 C ATOM 22 C LIG 1 2.779 3.562 -0.340 0.00 0.00 +0.044 C ATOM 23 C LIG 1 2.988 2.225 1.776 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 5 19 TORSDOF 5 ENDMDL MODEL 5431 REMARK Name = DCSD006031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.162 -1.623 1.085 0.00 0.00 +0.104 C ATOM 2 C LIG 1 1.077 -1.329 0.353 0.00 0.00 +0.155 C ATOM 3 C LIG 1 1.317 -0.102 -0.146 0.00 0.00 +0.043 C ATOM 4 C LIG 1 0.344 1.004 0.070 0.00 0.00 +0.059 C ATOM 5 C LIG 1 0.044 1.940 -1.068 0.00 0.00 +0.193 C ATOM 6 N LIG 1 -1.228 1.970 -1.347 0.00 0.00 -0.130 NA ATOM 7 N LIG 1 -1.909 1.008 -0.537 0.00 0.00 -0.147 NA ATOM 8 C LIG 1 -1.024 0.404 0.186 0.00 0.00 +0.107 C ATOM 9 C LIG 1 -1.221 -0.793 1.017 0.00 0.00 +0.034 C ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 1.039 2.675 -1.644 0.00 0.00 -0.105 N ATOM 11 H LIG 1 0.807 3.285 -2.397 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.967 2.578 -1.294 0.00 0.00 +0.000 HD ENDBRANCH 5 10 BRANCH 1 13 ATOM 13 C LIG 1 -0.282 -2.814 1.859 0.00 0.00 +0.103 C ATOM 14 N LIG 1 -0.381 -3.783 2.488 0.00 0.00 -0.191 NA ENDBRANCH 1 13 BRANCH 2 15 ATOM 15 O LIG 1 2.003 -2.340 0.173 0.00 0.00 -0.451 OA BRANCH 15 16 ATOM 16 C LIG 1 2.302 -2.679 -1.114 0.00 0.00 +0.173 A ATOM 17 C LIG 1 3.611 -2.565 -1.581 0.00 0.00 +0.177 A ATOM 18 F LIG 1 4.582 -2.123 -0.770 0.00 0.00 -0.201 F ATOM 19 C LIG 1 3.915 -2.912 -2.897 0.00 0.00 +0.062 A ATOM 20 C LIG 1 2.909 -3.374 -3.747 0.00 0.00 +0.143 A ATOM 21 F LIG 1 3.201 -3.709 -5.010 0.00 0.00 -0.204 F ATOM 22 C LIG 1 1.600 -3.488 -3.280 0.00 0.00 +0.033 A ATOM 23 C LIG 1 1.296 -3.140 -1.963 0.00 0.00 +0.042 A ENDBRANCH 15 16 ENDBRANCH 2 15 TORSDOF 4 ENDMDL MODEL 5432 REMARK Name = DCSD006032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.292 2.076 -8.856 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -3.464 1.232 -8.116 0.00 0.00 +0.037 A ATOM 3 C LIG 1 -3.915 0.695 -6.910 0.00 0.00 +0.142 A ATOM 4 C LIG 1 -5.193 1.002 -6.444 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -6.021 1.846 -7.185 0.00 0.00 +0.162 A ATOM 6 C LIG 1 -5.570 2.383 -8.391 0.00 0.00 +0.037 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -7.315 2.158 -6.712 0.00 0.00 -0.060 N ATOM 8 H LIG 1 -8.034 2.392 -7.408 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 -7.728 2.231 -5.365 0.00 0.00 +0.544 C ATOM 10 N LIG 1 -9.066 1.975 -5.045 0.00 0.00 +0.180 N ATOM 11 H LIG 1 -9.391 2.037 -4.083 0.00 0.00 +0.000 HD BRANCH 9 12 ATOM 12 N LIG 1 -6.872 2.597 -4.329 0.00 0.00 +0.136 N ATOM 13 H LIG 1 -7.218 2.676 -3.376 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -5.908 2.874 -4.487 0.00 0.00 +0.000 HD ENDBRANCH 9 12 BRANCH 10 15 ATOM 15 O LIG 1 -9.988 1.620 -6.065 0.00 0.00 -0.050 OA ATOM 16 H LIG 1 -10.795 1.514 -5.534 0.00 0.00 +0.000 HD ENDBRANCH 10 15 ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 3 17 ATOM 17 O LIG 1 -3.102 -0.136 -6.183 0.00 0.00 -0.474 OA BRANCH 17 18 ATOM 18 C LIG 1 -3.275 -0.126 -4.772 0.00 0.00 +0.223 C BRANCH 18 19 ATOM 19 C LIG 1 -1.950 -0.439 -4.100 0.00 0.00 +0.120 C BRANCH 19 20 ATOM 20 N LIG 1 -2.114 -0.395 -2.648 0.00 0.00 -0.267 NA ATOM 21 C LIG 1 -2.742 -1.632 -2.161 0.00 0.00 +0.094 C ATOM 22 C LIG 1 -2.951 -1.575 -0.648 0.00 0.00 +0.114 C ATOM 23 N LIG 1 -1.705 -1.262 0.046 0.00 0.00 -0.243 N ATOM 24 C LIG 1 -0.983 -0.097 -0.470 0.00 0.00 +0.114 C ATOM 25 C LIG 1 -1.336 -1.967 1.194 0.00 0.00 +0.405 C ATOM 26 O LIG 1 -1.940 -2.945 1.631 0.00 0.00 -0.226 OA ATOM 27 C LIG 1 -0.817 -0.181 -1.988 0.00 0.00 +0.094 C BRANCH 25 28 ATOM 28 O LIG 1 -0.218 -1.449 1.794 0.00 0.00 -0.442 OA BRANCH 28 29 ATOM 29 C LIG 1 0.226 -2.115 2.982 0.00 0.00 +0.138 C ATOM 30 C LIG 1 -0.887 -2.042 4.026 0.00 0.00 +0.044 C ATOM 31 C LIG 1 1.475 -1.388 3.477 0.00 0.00 +0.044 C ATOM 32 C LIG 1 0.552 -3.567 2.633 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 10 ENDMDL MODEL 5433 REMARK Name = DCSD006033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.839 4.294 2.566 0.00 0.00 +0.069 A ATOM 2 C LIG 1 4.916 3.590 3.105 0.00 0.00 +0.044 A ATOM 3 C LIG 1 5.061 2.228 2.841 0.00 0.00 +0.011 A ATOM 4 C LIG 1 4.130 1.570 2.037 0.00 0.00 +0.069 A ATOM 5 C LIG 1 3.053 2.275 1.498 0.00 0.00 +0.044 A ATOM 6 C LIG 1 2.908 3.636 1.763 0.00 0.00 +0.011 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 3.669 5.691 2.823 0.00 0.00 +0.100 C ATOM 8 N LIG 1 3.530 6.825 3.032 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 4 9 ATOM 9 C LIG 1 4.301 0.173 1.780 0.00 0.00 +0.100 C ATOM 10 N LIG 1 4.439 -0.961 1.571 0.00 0.00 -0.191 NA ENDBRANCH 4 9 BRANCH 2 11 ATOM 11 C LIG 1 5.934 4.261 3.971 0.00 0.00 +0.261 C BRANCH 11 12 ATOM 12 O LIG 1 5.331 4.848 5.142 0.00 0.00 -0.324 OA ATOM 13 C LIG 1 5.076 3.897 6.167 0.00 0.00 +0.177 C ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 O LIG 1 6.620 5.277 3.210 0.00 0.00 -0.324 OA ATOM 15 C LIG 1 7.871 5.644 3.778 0.00 0.00 +0.177 C ENDBRANCH 11 14 ENDBRANCH 2 11 BRANCH 5 16 ATOM 16 C LIG 1 2.028 1.597 0.626 0.00 0.00 +0.261 C BRANCH 16 17 ATOM 17 O LIG 1 1.381 0.520 1.324 0.00 0.00 -0.324 OA ATOM 18 C LIG 1 0.356 0.967 2.203 0.00 0.00 +0.177 C ENDBRANCH 16 17 BRANCH 16 19 ATOM 19 O LIG 1 2.671 1.109 -0.565 0.00 0.00 -0.324 OA ATOM 20 C LIG 1 1.750 0.873 -1.623 0.00 0.00 +0.177 C ENDBRANCH 16 19 ENDBRANCH 5 16 TORSDOF 8 ENDMDL MODEL 5434 REMARK Name = DCSD006034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.429 -4.712 7.117 0.00 0.00 +0.075 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -4.423 -3.825 6.477 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -3.185 -3.608 7.060 0.00 0.00 +0.096 A ATOM 4 N LIG 1 -2.227 -2.814 6.531 0.00 0.00 -0.228 NA ATOM 5 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.158 A ATOM 6 C LIG 1 -3.736 -2.360 4.697 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -4.696 -3.185 5.273 0.00 0.00 +0.000 A BRANCH 5 8 ATOM 8 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.124 N ATOM 9 H LIG 1 -1.827 -0.933 3.886 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.296 -1.064 5.233 0.00 0.00 +0.426 C ATOM 11 O LIG 1 0.240 -1.464 6.259 0.00 0.00 -0.224 OA BRANCH 10 12 ATOM 12 O LIG 1 0.310 -0.209 4.348 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 1.634 0.209 4.682 0.00 0.00 +0.138 C ATOM 14 C LIG 1 1.588 0.947 6.020 0.00 0.00 +0.044 C ATOM 15 C LIG 1 2.116 1.140 3.572 0.00 0.00 +0.044 C ATOM 16 C LIG 1 2.526 -1.028 4.773 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -6.363 -3.974 8.081 0.00 0.00 +0.210 C BRANCH 17 18 ATOM 18 O LIG 1 -7.098 -2.986 7.369 0.00 0.00 -0.475 OA BRANCH 18 23 ATOM 19 C LIG 1 -8.084 -0.811 10.153 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -8.219 0.410 9.494 0.00 0.00 +0.057 A ATOM 21 C LIG 1 -7.977 0.493 8.123 0.00 0.00 +0.008 A ATOM 22 C LIG 1 -7.602 -0.645 7.410 0.00 0.00 +0.037 A ATOM 23 C LIG 1 -7.467 -1.867 8.069 0.00 0.00 +0.139 A ATOM 24 C LIG 1 -7.708 -1.950 9.441 0.00 0.00 +0.037 A BRANCH 20 25 ATOM 25 C LIG 1 -8.610 1.598 10.237 0.00 0.00 +0.282 C ATOM 26 O LIG 1 -9.307 1.549 11.263 0.00 0.00 -0.267 OA ATOM 27 N LIG 1 -8.178 2.820 9.714 0.00 0.00 -0.089 N ATOM 28 H LIG 1 -7.609 2.844 8.875 0.00 0.00 +0.000 HD BRANCH 27 29 ATOM 29 N LIG 1 -8.532 3.997 10.350 0.00 0.00 +0.007 NA ATOM 30 H LIG 1 -9.460 3.850 10.745 0.00 0.00 +0.000 HD ATOM 31 H LIG 1 -8.645 4.701 9.622 0.00 0.00 +0.000 HD ENDBRANCH 27 29 ENDBRANCH 20 25 ENDBRANCH 18 23 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 5435 REMARK Name = DCSD006035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.017 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.062 A ATOM 3 CL LIG 1 4.238 -2.329 -0.263 0.00 0.00 -0.082 Cl ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.068 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.017 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.062 A ATOM 7 CL LIG 1 -0.553 0.214 2.826 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.068 A ENDROOT BRANCH 4 9 ATOM 9 C LIG 1 3.938 -2.262 2.796 0.00 0.00 +0.285 C ATOM 10 O LIG 1 4.911 -1.599 3.191 0.00 0.00 -0.267 OA ATOM 11 N LIG 1 3.811 -3.610 3.112 0.00 0.00 -0.084 N ATOM 12 H LIG 1 4.516 -4.091 3.662 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.999 -4.122 2.787 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 8 14 ATOM 14 C LIG 1 -0.253 0.147 -0.233 0.00 0.00 +0.285 C ATOM 15 O LIG 1 -0.201 1.341 -0.568 0.00 0.00 -0.267 OA ATOM 16 N LIG 1 -1.316 -0.662 -0.618 0.00 0.00 -0.084 N ATOM 17 H LIG 1 -2.084 -0.296 -1.172 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -1.324 -1.638 -0.341 0.00 0.00 +0.000 HD ENDBRANCH 8 14 TORSDOF 2 ENDMDL MODEL 5436 REMARK Name = DCSD006036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.264 -1.945 -1.845 0.00 0.00 +0.005 C ATOM 2 C LIG 1 0.772 -1.723 -1.015 0.00 0.00 +0.037 C ATOM 3 C LIG 1 0.569 -0.953 0.257 0.00 0.00 +0.147 C ATOM 4 N LIG 1 -0.625 -0.086 0.201 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -0.379 1.067 0.681 0.00 0.00 +0.136 C ATOM 6 C LIG 1 1.095 1.061 0.966 0.00 0.00 +0.082 C ATOM 7 C LIG 1 1.774 2.275 1.487 0.00 0.00 +0.054 C ATOM 8 C LIG 1 -1.717 -0.446 -0.603 0.00 0.00 +0.082 C ATOM 9 N LIG 1 1.689 -0.053 0.636 0.00 0.00 -0.231 NA ATOM 10 C LIG 1 -1.573 -1.377 -1.563 0.00 0.00 +0.019 C ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -1.341 2.180 0.798 0.00 0.00 +0.302 C ATOM 12 O LIG 1 -1.562 2.931 -0.142 0.00 0.00 -0.265 OA ATOM 13 N LIG 1 -1.923 2.257 2.037 0.00 0.00 -0.082 N ATOM 14 H LIG 1 -2.608 2.965 2.283 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -1.659 1.575 2.740 0.00 0.00 +0.000 HD ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 5437 REMARK Name = DCSD006037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.921 2.248 2.049 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -1.654 1.562 2.748 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.341 2.180 0.798 0.00 0.00 +0.282 C ATOM 4 O LIG 1 -1.551 2.925 -0.151 0.00 0.00 -0.267 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.379 1.067 0.681 0.00 0.00 +0.134 C ATOM 6 N LIG 1 -0.625 -0.086 0.201 0.00 0.00 -0.285 N ATOM 7 C LIG 1 0.569 -0.953 0.257 0.00 0.00 +0.147 C ATOM 8 N LIG 1 1.689 -0.053 0.636 0.00 0.00 -0.231 NA ATOM 9 C LIG 1 0.772 -1.723 -1.015 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -0.264 -1.945 -1.845 0.00 0.00 +0.005 C ATOM 11 C LIG 1 -1.573 -1.377 -1.563 0.00 0.00 +0.019 C ATOM 12 C LIG 1 -1.717 -0.446 -0.603 0.00 0.00 +0.082 C ATOM 13 C LIG 1 1.095 1.061 0.966 0.00 0.00 +0.082 C ATOM 14 C LIG 1 1.774 2.275 1.487 0.00 0.00 +0.054 C ENDBRANCH 3 5 BRANCH 1 15 ATOM 15 C LIG 1 -2.894 3.257 2.404 0.00 0.00 +0.142 C BRANCH 15 19 ATOM 16 C LIG 1 -6.906 1.982 1.570 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.335 1.720 2.816 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -5.031 2.134 3.087 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -4.298 2.811 2.112 0.00 0.00 -0.001 A ATOM 20 C LIG 1 -4.869 3.074 0.867 0.00 0.00 -0.003 A ATOM 21 C LIG 1 -6.173 2.659 0.596 0.00 0.00 -0.000 A ENDBRANCH 15 19 ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 5438 REMARK Name = DCSD006038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.723 3.413 0.836 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.291 3.451 0.784 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.341 2.180 0.798 0.00 0.00 +0.282 C ATOM 4 O LIG 1 -2.545 1.960 0.850 0.00 0.00 -0.267 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.379 1.067 0.681 0.00 0.00 +0.134 C ATOM 6 N LIG 1 0.081 0.373 1.643 0.00 0.00 -0.285 N ATOM 7 C LIG 1 1.036 -0.644 1.158 0.00 0.00 +0.147 C ATOM 8 N LIG 1 0.906 -0.628 -0.322 0.00 0.00 -0.231 NA ATOM 9 C LIG 1 0.817 -1.982 1.802 0.00 0.00 +0.037 C ATOM 10 C LIG 1 0.185 -2.068 2.987 0.00 0.00 +0.005 C ATOM 11 C LIG 1 -0.363 -0.879 3.622 0.00 0.00 +0.019 C ATOM 12 C LIG 1 -0.447 0.277 2.939 0.00 0.00 +0.082 C ATOM 13 C LIG 1 0.172 0.424 -0.559 0.00 0.00 +0.082 C ATOM 14 C LIG 1 -0.200 0.928 -1.906 0.00 0.00 +0.054 C ENDBRANCH 3 5 BRANCH 1 15 ATOM 15 C LIG 1 -1.458 4.653 0.946 0.00 0.00 +0.142 C BRANCH 15 17 ATOM 16 C LIG 1 -0.842 5.837 -1.179 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -1.817 5.214 -0.400 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -3.126 5.112 -0.870 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -3.461 5.634 -2.120 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -2.486 6.257 -2.899 0.00 0.00 +0.139 A ATOM 21 C LIG 1 -1.177 6.359 -2.429 0.00 0.00 +0.037 A BRANCH 20 22 ATOM 22 O LIG 1 -2.812 6.768 -4.118 0.00 0.00 -0.471 OA ATOM 23 C LIG 1 -4.169 6.629 -4.537 0.00 0.00 +0.253 C ENDBRANCH 20 22 ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 5439 REMARK Name = DCSD006039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.606 -1.751 2.595 0.00 0.00 +0.005 C ATOM 2 C LIG 1 2.227 -0.460 2.596 0.00 0.00 +0.037 C ATOM 3 C LIG 1 1.155 0.013 1.658 0.00 0.00 +0.147 C ATOM 4 N LIG 1 1.002 -0.876 0.488 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.888 -0.205 -0.587 0.00 0.00 +0.133 C ATOM 6 C LIG 1 1.105 1.223 -0.177 0.00 0.00 +0.082 C ATOM 7 C LIG 1 1.107 2.312 -1.188 0.00 0.00 +0.054 C ATOM 8 C LIG 1 1.309 -2.240 0.600 0.00 0.00 +0.082 C ATOM 9 N LIG 1 1.364 1.371 1.093 0.00 0.00 -0.231 NA ATOM 10 C LIG 1 2.041 -2.688 1.637 0.00 0.00 +0.019 C ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 0.705 -0.763 -1.941 0.00 0.00 +0.267 C ATOM 12 O LIG 1 1.715 -1.115 -2.553 0.00 0.00 -0.268 OA ATOM 13 N LIG 1 -0.591 -0.855 -2.439 0.00 0.00 -0.270 N ATOM 14 C LIG 1 -1.813 -0.327 -1.818 0.00 0.00 +0.126 C ATOM 15 C LIG 1 -2.920 -1.371 -1.874 0.00 0.00 +0.164 C ATOM 16 O LIG 1 -3.131 -1.800 -3.222 0.00 0.00 -0.350 OA ATOM 17 C LIG 1 -1.953 -2.404 -3.761 0.00 0.00 +0.164 C ATOM 18 C LIG 1 -0.807 -1.402 -3.780 0.00 0.00 +0.126 C ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 5440 REMARK Name = DCSD006040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.660 -0.436 -1.543 0.00 0.00 +0.267 C ATOM 2 O LIG 1 3.533 -1.268 -1.334 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.373 -0.394 -1.027 0.00 0.00 -0.271 N ATOM 4 C LIG 1 0.357 0.604 -1.384 0.00 0.00 +0.115 C ATOM 5 C LIG 1 -0.264 1.215 -0.130 0.00 0.00 +0.118 C ATOM 6 N LIG 1 -0.710 0.166 0.795 0.00 0.00 -0.242 N ATOM 7 C LIG 1 0.306 -0.828 1.146 0.00 0.00 +0.118 C ATOM 8 C LIG 1 -1.977 0.124 1.382 0.00 0.00 +0.405 C ATOM 9 O LIG 1 -2.330 -0.715 2.208 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 0.921 -1.439 -0.109 0.00 0.00 +0.115 C ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.979 3.258 -2.279 0.00 0.00 +0.005 C ATOM 12 C LIG 1 5.221 3.179 -3.388 0.00 0.00 +0.037 C ATOM 13 C LIG 1 3.835 2.608 -3.316 0.00 0.00 +0.147 C ATOM 14 N LIG 1 3.653 1.726 -2.146 0.00 0.00 -0.285 N ATOM 15 C LIG 1 3.030 0.663 -2.464 0.00 0.00 +0.133 C ATOM 16 C LIG 1 2.882 0.732 -3.956 0.00 0.00 +0.082 C ATOM 17 C LIG 1 2.247 -0.380 -4.710 0.00 0.00 +0.054 C ATOM 18 C LIG 1 4.401 1.945 -0.980 0.00 0.00 +0.082 C ATOM 19 N LIG 1 3.427 1.791 -4.489 0.00 0.00 -0.231 NA ATOM 20 C LIG 1 5.499 2.722 -1.014 0.00 0.00 +0.019 C ENDBRANCH 1 15 BRANCH 8 21 ATOM 21 O LIG 1 -2.797 1.128 0.938 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 -4.117 1.156 1.493 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -4.821 -0.154 1.140 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -4.851 2.344 0.875 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -4.004 1.322 3.008 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 8 21 TORSDOF 3 ENDMDL MODEL 5441 REMARK Name = DCSD006041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.296 0.780 0.083 0.00 0.00 +0.016 C ATOM 2 C LIG 1 1.473 1.443 -0.919 0.00 0.00 +0.075 C ATOM 3 CL LIG 1 2.101 2.853 -1.687 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 0.209 1.034 -1.144 0.00 0.00 +0.093 C ATOM 5 N LIG 1 -0.293 -0.096 -0.480 0.00 0.00 -0.283 N ATOM 6 C LIG 1 0.633 -1.045 0.169 0.00 0.00 +0.148 C ATOM 7 N LIG 1 -0.166 -1.706 1.234 0.00 0.00 -0.231 NA ATOM 8 C LIG 1 -1.388 -1.320 0.991 0.00 0.00 +0.083 C ATOM 9 C LIG 1 -2.593 -1.759 1.740 0.00 0.00 +0.054 C ATOM 10 C LIG 1 -1.490 -0.281 -0.087 0.00 0.00 +0.155 C ATOM 11 C LIG 1 1.893 -0.379 0.638 0.00 0.00 +0.038 C ENDROOT BRANCH 10 12 ATOM 12 C LIG 1 -2.675 0.474 -0.537 0.00 0.00 +0.359 C ATOM 13 O LIG 1 -3.005 1.542 -0.059 0.00 0.00 -0.243 OA BRANCH 12 14 ATOM 14 O LIG 1 -3.274 -0.227 -1.528 0.00 0.00 -0.444 OA BRANCH 14 15 ATOM 15 C LIG 1 -4.449 0.382 -2.073 0.00 0.00 +0.209 C ATOM 16 C LIG 1 -5.006 -0.510 -3.162 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 10 12 TORSDOF 3 ENDMDL MODEL 5442 REMARK Name = DCSD006042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.036 -2.225 -0.088 0.00 0.00 +0.250 A ATOM 2 O LIG 1 3.729 -3.223 -0.962 0.00 0.00 -0.416 OA ATOM 3 C LIG 1 4.965 -3.551 -1.429 0.00 0.00 +0.250 A ATOM 4 N LIG 1 5.931 -2.835 -0.902 0.00 0.00 -0.107 NA ATOM 5 N LIG 1 5.320 -1.964 -0.021 0.00 0.00 -0.107 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 5.010 -4.604 -2.400 0.00 0.00 +0.055 A ATOM 7 C LIG 1 3.830 -5.225 -2.812 0.00 0.00 +0.005 A ATOM 8 C LIG 1 3.874 -6.249 -3.757 0.00 0.00 +0.007 A ATOM 9 C LIG 1 5.098 -6.653 -4.292 0.00 0.00 +0.035 A ATOM 10 BR LIG 1 5.157 -8.038 -5.576 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 6.278 -6.032 -3.880 0.00 0.00 +0.007 A ATOM 12 C LIG 1 6.234 -5.008 -2.934 0.00 0.00 +0.005 A ENDBRANCH 3 6 BRANCH 1 14 ATOM 13 C LIG 1 3.139 -0.602 1.524 0.00 0.00 +0.011 A ATOM 14 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.056 A ATOM 15 C LIG 1 1.625 -2.084 0.364 0.00 0.00 +0.011 A ATOM 16 C LIG 1 0.546 -1.508 1.036 0.00 0.00 +0.075 A ATOM 17 C LIG 1 0.764 -0.479 1.952 0.00 0.00 +0.290 A ATOM 18 C LIG 1 2.061 -0.026 2.196 0.00 0.00 +0.075 A BRANCH 17 19 ATOM 19 N LIG 1 -0.333 0.107 2.635 0.00 0.00 +0.081 N ATOM 20 O LIG 1 -1.491 -0.315 2.401 0.00 0.00 +0.042 OA ATOM 21 O LIG 1 -0.115 1.032 3.455 0.00 0.00 -0.576 OA ENDBRANCH 17 19 ENDBRANCH 1 14 TORSDOF 3 ENDMDL MODEL 5443 REMARK Name = DCSD006043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.921 2.248 2.049 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -1.654 1.562 2.748 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.341 2.180 0.798 0.00 0.00 +0.282 C ATOM 4 O LIG 1 -1.551 2.925 -0.151 0.00 0.00 -0.267 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.379 1.067 0.681 0.00 0.00 +0.134 C ATOM 6 N LIG 1 -0.625 -0.086 0.201 0.00 0.00 -0.285 N ATOM 7 C LIG 1 0.569 -0.953 0.257 0.00 0.00 +0.147 C ATOM 8 N LIG 1 1.689 -0.053 0.636 0.00 0.00 -0.231 NA ATOM 9 C LIG 1 0.772 -1.723 -1.015 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -0.264 -1.945 -1.845 0.00 0.00 +0.005 C ATOM 11 C LIG 1 -1.573 -1.377 -1.563 0.00 0.00 +0.019 C ATOM 12 C LIG 1 -1.717 -0.446 -0.603 0.00 0.00 +0.082 C ATOM 13 C LIG 1 1.095 1.061 0.966 0.00 0.00 +0.082 C ATOM 14 C LIG 1 1.774 2.275 1.487 0.00 0.00 +0.054 C ENDBRANCH 3 5 BRANCH 1 15 ATOM 15 C LIG 1 -2.894 3.257 2.404 0.00 0.00 +0.142 C BRANCH 15 17 ATOM 16 C LIG 1 -4.869 3.075 0.867 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -4.298 2.811 2.112 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -5.031 2.134 3.087 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -6.335 1.720 2.816 0.00 0.00 +0.029 A ATOM 20 C LIG 1 -6.906 1.984 1.571 0.00 0.00 +0.140 A ATOM 21 F LIG 1 -8.160 1.589 1.312 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -6.173 2.661 0.597 0.00 0.00 +0.029 A ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 5444 REMARK Name = DCSD006044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.646 1.726 0.887 0.00 0.00 -0.174 N ATOM 2 H LIG 1 -2.801 0.720 0.864 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.341 2.180 0.798 0.00 0.00 +0.286 C ATOM 4 O LIG 1 -0.928 3.334 0.808 0.00 0.00 -0.266 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.379 1.067 0.681 0.00 0.00 +0.135 C ATOM 6 N LIG 1 0.108 0.613 -0.404 0.00 0.00 -0.285 N ATOM 7 C LIG 1 1.026 -0.515 -0.144 0.00 0.00 +0.147 C ATOM 8 N LIG 1 1.220 -0.531 1.329 0.00 0.00 -0.231 NA ATOM 9 C LIG 1 2.287 -0.421 -0.953 0.00 0.00 +0.037 C ATOM 10 C LIG 1 2.312 0.307 -2.085 0.00 0.00 +0.005 C ATOM 11 C LIG 1 1.146 1.073 -2.499 0.00 0.00 +0.019 C ATOM 12 C LIG 1 0.114 1.248 -1.654 0.00 0.00 +0.082 C ATOM 13 C LIG 1 0.330 0.314 1.769 0.00 0.00 +0.082 C ATOM 14 C LIG 1 0.066 0.618 3.200 0.00 0.00 +0.054 C ENDBRANCH 3 5 BRANCH 1 16 ATOM 15 C LIG 1 -5.067 1.888 1.089 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -3.820 2.508 1.010 0.00 0.00 +0.074 A ATOM 17 C LIG 1 -3.730 3.900 1.053 0.00 0.00 +0.018 A ATOM 18 C LIG 1 -4.886 4.670 1.174 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -6.133 4.050 1.252 0.00 0.00 +0.106 A ATOM 20 C LIG 1 -6.223 2.658 1.210 0.00 0.00 +0.020 A BRANCH 19 21 ATOM 21 S LIG 1 -7.580 5.014 1.404 0.00 0.00 +0.011 S ATOM 22 O LIG 1 -7.229 6.304 1.983 0.00 0.00 -0.169 OA ATOM 23 O LIG 1 -8.602 4.193 2.037 0.00 0.00 -0.169 OA ATOM 24 C LIG 1 -8.086 5.319 -0.274 0.00 0.00 +0.182 C ENDBRANCH 19 21 ENDBRANCH 1 16 TORSDOF 3 ENDMDL MODEL 5445 REMARK Name = DCSD006045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.006 0.396 3.152 0.00 0.00 +0.005 C ATOM 2 C LIG 1 -1.120 0.601 2.443 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -1.447 -0.282 1.274 0.00 0.00 +0.147 C ATOM 4 N LIG 1 -0.248 -0.943 0.719 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -0.247 -0.899 -0.553 0.00 0.00 +0.133 C ATOM 6 C LIG 1 -1.431 -0.050 -0.912 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -1.726 0.282 -2.330 0.00 0.00 +0.054 C ATOM 8 C LIG 1 0.844 -1.229 1.552 0.00 0.00 +0.082 C ATOM 9 N LIG 1 -2.083 0.407 0.121 0.00 0.00 -0.231 NA ATOM 10 C LIG 1 0.957 -0.629 2.751 0.00 0.00 +0.019 C ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 0.786 -1.473 -1.438 0.00 0.00 +0.267 C ATOM 12 O LIG 1 1.789 -0.792 -1.660 0.00 0.00 -0.268 OA ATOM 13 N LIG 1 0.555 -2.740 -1.969 0.00 0.00 -0.272 N ATOM 14 C LIG 1 1.480 -3.271 -2.970 0.00 0.00 +0.111 C ATOM 15 C LIG 1 1.823 -4.736 -2.707 0.00 0.00 +0.094 C ATOM 16 N LIG 1 0.598 -5.540 -2.607 0.00 0.00 -0.269 NA ATOM 17 C LIG 1 0.924 -6.951 -2.404 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -0.247 -5.044 -1.513 0.00 0.00 +0.094 C ATOM 19 C LIG 1 -0.627 -3.576 -1.726 0.00 0.00 +0.111 C ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 5446 REMARK Name = DCSD006046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.133 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.884 -1.035 -0.113 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.406 0.033 0.618 0.00 0.00 -0.000 A ATOM 4 C LIG 1 2.364 0.011 2.012 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.278 -2.146 1.945 0.00 0.00 -0.002 A ATOM 7 C LIG 1 1.320 -2.124 0.551 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.471 -1.779 4.816 0.00 0.00 +0.003 A ATOM 9 C LIG 1 0.569 -2.410 6.056 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -0.557 -3.004 6.626 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -1.780 -2.968 5.956 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.877 -2.337 4.716 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -0.752 -1.742 4.146 0.00 0.00 -0.002 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 3.082 -1.786 4.686 0.00 0.00 +0.003 A ATOM 15 C LIG 1 3.123 -3.166 4.883 0.00 0.00 -0.002 A ATOM 16 C LIG 1 4.294 -3.771 5.341 0.00 0.00 -0.000 A ATOM 17 C LIG 1 5.423 -2.994 5.604 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.381 -1.614 5.407 0.00 0.00 -0.000 A ATOM 19 C LIG 1 4.211 -1.010 4.949 0.00 0.00 -0.002 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 N LIG 1 1.692 0.289 4.764 0.00 0.00 -0.211 N ATOM 21 H LIG 1 2.441 0.510 5.359 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 C LIG 1 0.674 1.126 4.479 0.00 0.00 +0.148 A ATOM 23 N LIG 1 0.069 1.026 3.274 0.00 0.00 -0.228 NA ATOM 24 C LIG 1 -0.946 1.887 3.038 0.00 0.00 +0.101 A ATOM 25 C LIG 1 -1.382 2.838 3.946 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -0.736 2.910 5.175 0.00 0.00 +0.061 A ATOM 27 C LIG 1 0.313 2.041 5.454 0.00 0.00 +0.040 A BRANCH 26 28 ATOM 28 C LIG 1 -1.155 3.891 6.163 0.00 0.00 +0.284 C ATOM 29 O LIG 1 -0.584 3.989 7.263 0.00 0.00 -0.267 OA ATOM 30 N LIG 1 -2.210 4.736 5.830 0.00 0.00 -0.084 N ATOM 31 H LIG 1 -2.548 5.441 6.476 0.00 0.00 +0.000 HD ATOM 32 H LIG 1 -2.650 4.645 4.920 0.00 0.00 +0.000 HD ENDBRANCH 26 28 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 6 ENDMDL MODEL 5447 REMARK Name = DCSD006047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.433 -0.289 4.380 0.00 0.00 +0.133 C ATOM 2 C LIG 1 0.597 0.633 5.619 0.00 0.00 +0.056 C ATOM 3 C LIG 1 0.281 -0.307 6.744 0.00 0.00 -0.024 A ATOM 4 C LIG 1 -0.397 -1.438 6.278 0.00 0.00 -0.024 A ATOM 5 C LIG 1 -0.825 -2.425 7.150 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -0.552 -2.269 8.511 0.00 0.00 -0.000 A ATOM 7 C LIG 1 0.128 -1.134 8.979 0.00 0.00 -0.000 A ATOM 8 C LIG 1 0.546 -0.138 8.093 0.00 0.00 -0.004 A ATOM 9 C LIG 1 -0.603 -1.368 4.794 0.00 0.00 +0.056 C ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -0.024 0.475 3.214 0.00 0.00 -0.263 NA ATOM 11 C LIG 1 -0.109 -0.383 2.031 0.00 0.00 +0.073 C ATOM 12 C LIG 1 -0.135 0.619 0.886 0.00 0.00 +0.019 C ATOM 13 C LIG 1 0.561 1.863 1.429 0.00 0.00 +0.019 C ATOM 14 C LIG 1 0.946 1.512 2.858 0.00 0.00 +0.073 C ENDBRANCH 1 10 BRANCH 1 15 ATOM 15 C LIG 1 1.729 -0.924 4.048 0.00 0.00 +0.087 C ATOM 16 N LIG 1 2.744 -1.422 3.787 0.00 0.00 -0.195 NA ENDBRANCH 1 15 TORSDOF 2 ENDMDL MODEL 5448 REMARK Name = DCSD006048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.760 0.554 0.918 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.882 0.071 1.598 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -3.436 -1.106 1.140 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -4.593 -1.853 1.629 0.00 0.00 +0.255 C ATOM 5 O LIG 1 -5.279 -1.510 2.575 0.00 0.00 -0.270 OA ATOM 6 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.218 N ATOM 7 C LIG 1 -3.726 -2.985 -0.168 0.00 0.00 +0.255 C ATOM 8 O LIG 1 -3.523 -3.792 -1.056 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -2.911 -1.790 0.053 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -1.805 -1.332 -0.633 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -1.227 -0.141 -0.186 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.131 C BRANCH 12 13 ATOM 13 C LIG 1 -6.936 -3.670 0.115 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -7.179 -4.372 -1.065 0.00 0.00 +0.193 A ATOM 15 C LIG 1 -8.309 -4.080 -1.830 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -9.195 -3.086 -1.415 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -8.951 -2.384 -0.234 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -7.822 -2.676 0.531 0.00 0.00 +0.001 A BRANCH 14 19 ATOM 19 O LIG 1 -6.324 -5.346 -1.485 0.00 0.00 -0.287 OA ATOM 20 H LIG 1 -6.639 -5.732 -2.317 0.00 0.00 +0.000 HD ENDBRANCH 14 19 ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 3 ENDMDL MODEL 5449 REMARK Name = DCSD006049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.006 0.204 0.780 0.00 0.00 +0.130 C ATOM 2 N LIG 1 -1.706 0.748 2.000 0.00 0.00 -0.145 NA ATOM 3 N LIG 1 -0.453 0.875 2.106 0.00 0.00 -0.128 NA ATOM 4 C LIG 1 0.102 0.410 0.940 0.00 0.00 +0.193 C ATOM 5 N LIG 1 1.353 0.363 0.641 0.00 0.00 -0.190 NA ATOM 6 C LIG 1 1.616 -0.158 -0.612 0.00 0.00 +0.276 C ATOM 7 N LIG 1 0.771 -0.594 -1.501 0.00 0.00 -0.172 NA ATOM 8 C LIG 1 -0.593 -0.583 -1.268 0.00 0.00 +0.286 C ATOM 9 O LIG 1 -1.450 -0.975 -2.050 0.00 0.00 -0.265 OA ATOM 10 C LIG 1 -0.936 -0.043 0.042 0.00 0.00 +0.116 C ENDROOT BRANCH 6 11 ATOM 11 S LIG 1 3.302 -0.246 -1.078 0.00 0.00 +0.044 S ATOM 12 O LIG 1 3.434 -1.265 -2.091 0.00 0.00 -0.166 OA ATOM 13 O LIG 1 4.099 -0.267 0.126 0.00 0.00 -0.166 OA ATOM 14 C LIG 1 3.538 1.326 -1.856 0.00 0.00 +0.185 C ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 5450 REMARK Name = DCSD006050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.277 2.857 2.708 0.00 0.00 +0.125 C ATOM 2 C LIG 1 -1.945 3.159 4.182 0.00 0.00 +0.029 C ATOM 3 C LIG 1 -3.127 3.744 4.961 0.00 0.00 +0.003 C ATOM 4 C LIG 1 -3.749 4.970 4.280 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -4.094 4.665 2.817 0.00 0.00 +0.003 C ATOM 6 C LIG 1 -2.917 4.083 2.030 0.00 0.00 +0.029 C ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 -1.046 2.510 1.997 0.00 0.00 -0.264 NA ATOM 8 C LIG 1 -0.370 1.386 2.660 0.00 0.00 +0.073 C ATOM 9 C LIG 1 0.944 1.041 1.958 0.00 0.00 +0.017 C ATOM 10 C LIG 1 0.723 0.748 0.478 0.00 0.00 +0.003 C ATOM 11 C LIG 1 -0.052 1.884 -0.180 0.00 0.00 +0.017 C ATOM 12 C LIG 1 -1.335 2.201 0.590 0.00 0.00 +0.073 C ENDBRANCH 1 7 BRANCH 1 13 ATOM 13 C LIG 1 -3.186 1.694 2.623 0.00 0.00 +0.086 C ATOM 14 N LIG 1 -3.899 0.781 2.557 0.00 0.00 -0.195 NA ENDBRANCH 1 13 BRANCH 4 15 ATOM 15 C LIG 1 -2.849 6.203 4.404 0.00 0.00 +0.026 C BRANCH 15 16 ATOM 16 C LIG 1 -3.631 7.478 4.246 0.00 0.00 -0.022 A ATOM 17 C LIG 1 -4.193 8.094 5.364 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -4.918 9.276 5.217 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -5.083 9.842 3.953 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -4.521 9.225 2.835 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -3.795 8.043 2.981 0.00 0.00 -0.004 A ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 4 ENDMDL MODEL 5451 REMARK Name = DCSD006051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.277 2.857 2.708 0.00 0.00 +0.133 C ATOM 2 C LIG 1 -2.021 2.979 4.234 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -3.027 4.019 4.631 0.00 0.00 -0.024 A ATOM 4 C LIG 1 -3.478 4.732 3.515 0.00 0.00 -0.024 A ATOM 5 C LIG 1 -4.383 5.772 3.650 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -4.846 6.084 4.930 0.00 0.00 -0.000 A ATOM 7 C LIG 1 -4.394 5.369 6.049 0.00 0.00 -0.000 A ATOM 8 C LIG 1 -3.472 4.330 5.905 0.00 0.00 -0.004 A ATOM 9 C LIG 1 -2.819 4.241 2.260 0.00 0.00 +0.056 C ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -1.046 2.510 1.997 0.00 0.00 -0.263 NA ATOM 11 C LIG 1 -0.488 1.255 2.520 0.00 0.00 +0.073 C ATOM 12 C LIG 1 0.826 0.902 1.821 0.00 0.00 +0.017 C ATOM 13 C LIG 1 0.648 0.831 0.308 0.00 0.00 +0.003 C ATOM 14 C LIG 1 -0.008 2.105 -0.212 0.00 0.00 +0.017 C ATOM 15 C LIG 1 -1.296 2.420 0.552 0.00 0.00 +0.073 C ENDBRANCH 1 10 BRANCH 1 16 ATOM 16 C LIG 1 -3.285 1.804 2.446 0.00 0.00 +0.087 C ATOM 17 N LIG 1 -4.074 0.978 2.240 0.00 0.00 -0.195 NA ENDBRANCH 1 16 TORSDOF 2 ENDMDL MODEL 5452 REMARK Name = DCSD006052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.962 -2.041 -1.412 0.00 0.00 +0.130 C ATOM 2 C LIG 1 2.380 -1.577 -1.029 0.00 0.00 +0.061 C ATOM 3 C LIG 1 3.132 -2.648 -0.240 0.00 0.00 +0.145 C ATOM 4 O LIG 1 2.390 -3.042 0.913 0.00 0.00 -0.354 OA ATOM 5 C LIG 1 1.129 -3.616 0.574 0.00 0.00 +0.145 C ATOM 6 C LIG 1 0.254 -2.605 -0.166 0.00 0.00 +0.061 C ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 0.206 -0.893 -1.909 0.00 0.00 -0.259 NA ATOM 8 C LIG 1 0.882 -0.282 -3.061 0.00 0.00 +0.105 C ATOM 9 C LIG 1 0.069 0.905 -3.569 0.00 0.00 +0.160 C ATOM 10 O LIG 1 -1.248 0.488 -3.929 0.00 0.00 -0.351 OA ATOM 11 C LIG 1 -1.926 -0.079 -2.806 0.00 0.00 +0.160 C ATOM 12 C LIG 1 -1.160 -1.289 -2.279 0.00 0.00 +0.105 C ENDBRANCH 1 7 BRANCH 1 13 ATOM 13 C LIG 1 1.026 -3.067 -2.475 0.00 0.00 +0.086 C ATOM 14 N LIG 1 1.077 -3.872 -3.309 0.00 0.00 -0.195 NA ENDBRANCH 1 13 TORSDOF 2 ENDMDL MODEL 5453 REMARK Name = DCSD006053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.962 -2.041 -1.412 0.00 0.00 +0.128 C ATOM 2 C LIG 1 0.034 -3.266 -1.368 0.00 0.00 +0.047 C ATOM 3 C LIG 1 0.648 -4.446 -0.605 0.00 0.00 +0.075 C ATOM 4 N LIG 1 1.044 -4.050 0.752 0.00 0.00 -0.269 NA ATOM 5 C LIG 1 2.029 -2.961 0.721 0.00 0.00 +0.075 C ATOM 6 C LIG 1 1.466 -1.726 0.007 0.00 0.00 +0.047 C ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 0.206 -0.893 -1.909 0.00 0.00 -0.259 NA ATOM 8 C LIG 1 1.036 0.320 -1.906 0.00 0.00 +0.105 C ATOM 9 C LIG 1 0.229 1.500 -2.439 0.00 0.00 +0.160 C ATOM 10 O LIG 1 -0.244 1.223 -3.758 0.00 0.00 -0.351 OA ATOM 11 C LIG 1 -1.078 0.064 -3.765 0.00 0.00 +0.160 C ATOM 12 C LIG 1 -0.304 -1.151 -3.263 0.00 0.00 +0.105 C ENDBRANCH 1 7 BRANCH 1 13 ATOM 13 C LIG 1 2.094 -2.275 -2.328 0.00 0.00 +0.086 C ATOM 14 N LIG 1 2.985 -2.459 -3.049 0.00 0.00 -0.195 NA ENDBRANCH 1 13 BRANCH 4 15 ATOM 15 C LIG 1 1.573 -5.199 1.487 0.00 0.00 +0.099 C BRANCH 15 16 ATOM 16 C LIG 1 1.462 -5.015 2.973 0.00 0.00 -0.006 A ATOM 17 C LIG 1 0.318 -5.445 3.644 0.00 0.00 -0.003 A ATOM 18 C LIG 1 0.214 -5.275 5.025 0.00 0.00 -0.000 A ATOM 19 C LIG 1 1.255 -4.674 5.734 0.00 0.00 +0.000 A ATOM 20 C LIG 1 2.399 -4.244 5.062 0.00 0.00 -0.000 A ATOM 21 C LIG 1 2.503 -4.414 3.682 0.00 0.00 -0.003 A ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 4 ENDMDL MODEL 5454 REMARK Name = DCSD006054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.433 -0.289 4.380 0.00 0.00 +0.128 C ATOM 2 C LIG 1 1.524 -1.275 3.931 0.00 0.00 +0.047 C ATOM 3 C LIG 1 1.869 -2.307 5.012 0.00 0.00 +0.075 C ATOM 4 N LIG 1 0.670 -3.030 5.455 0.00 0.00 -0.269 NA ATOM 5 C LIG 1 -0.331 -2.107 6.005 0.00 0.00 +0.075 C ATOM 6 C LIG 1 -0.758 -1.068 4.961 0.00 0.00 +0.047 C ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 -0.024 0.475 3.214 0.00 0.00 -0.264 NA ATOM 8 C LIG 1 1.058 1.302 2.677 0.00 0.00 +0.073 C ATOM 9 C LIG 1 0.317 2.319 1.823 0.00 0.00 +0.019 C ATOM 10 C LIG 1 -1.082 2.403 2.427 0.00 0.00 +0.019 C ATOM 11 C LIG 1 -1.071 1.425 3.592 0.00 0.00 +0.073 C ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 0.967 0.665 5.372 0.00 0.00 +0.086 C ATOM 13 N LIG 1 1.387 1.414 6.151 0.00 0.00 -0.195 NA ENDBRANCH 1 12 BRANCH 4 14 ATOM 14 C LIG 1 1.024 -4.049 6.443 0.00 0.00 +0.099 C BRANCH 14 15 ATOM 15 C LIG 1 0.003 -5.148 6.506 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.135 -6.270 5.687 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -0.813 -7.291 5.745 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -1.894 -7.191 6.621 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -2.026 -6.069 7.440 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -1.077 -5.048 7.383 0.00 0.00 -0.003 A ENDBRANCH 14 15 ENDBRANCH 4 14 TORSDOF 4 ENDMDL MODEL 5455 REMARK Name = DCSD006055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.776 0.204 0.466 0.00 0.00 +0.130 C ATOM 2 C LIG 1 0.392 1.202 0.360 0.00 0.00 +0.061 C ATOM 3 C LIG 1 1.308 0.879 -0.820 0.00 0.00 +0.145 C ATOM 4 O LIG 1 1.783 -0.464 -0.740 0.00 0.00 -0.354 OA ATOM 5 C LIG 1 0.722 -1.417 -0.793 0.00 0.00 +0.145 C ATOM 6 C LIG 1 -0.230 -1.234 0.389 0.00 0.00 +0.061 C ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 -1.446 0.390 1.756 0.00 0.00 -0.261 NA ATOM 8 C LIG 1 -1.917 1.767 1.889 0.00 0.00 +0.090 C ATOM 9 C LIG 1 -2.556 -0.550 1.892 0.00 0.00 +0.090 C ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 -1.754 0.440 -0.618 0.00 0.00 +0.086 C ATOM 11 N LIG 1 -2.521 0.626 -1.469 0.00 0.00 -0.195 NA ENDBRANCH 1 10 TORSDOF 2 ENDMDL MODEL 5456 REMARK Name = DCSD006056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.760 0.554 0.918 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.882 0.071 1.598 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -3.436 -1.106 1.140 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -4.593 -1.853 1.629 0.00 0.00 +0.255 C ATOM 5 O LIG 1 -5.279 -1.510 2.575 0.00 0.00 -0.270 OA ATOM 6 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.218 N ATOM 7 C LIG 1 -3.726 -2.985 -0.168 0.00 0.00 +0.255 C ATOM 8 O LIG 1 -3.523 -3.792 -1.056 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -2.911 -1.790 0.053 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -1.805 -1.332 -0.633 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -1.227 -0.141 -0.186 0.00 0.00 +0.000 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.128 C BRANCH 12 13 ATOM 13 C LIG 1 -6.936 -3.670 0.115 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -7.164 -4.382 -1.062 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -8.289 -4.103 -1.839 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -9.185 -3.112 -1.438 0.00 0.00 +0.196 A ATOM 17 C LIG 1 -8.957 -2.400 -0.260 0.00 0.00 +0.042 A ATOM 18 C LIG 1 -7.832 -2.679 0.516 0.00 0.00 +0.001 A BRANCH 16 19 ATOM 19 O LIG 1 -10.283 -2.841 -2.195 0.00 0.00 -0.287 OA ATOM 20 H LIG 1 -10.303 -3.415 -2.977 0.00 0.00 +0.000 HD ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 6 12 TORSDOF 3 ENDMDL MODEL 5457 REMARK Name = DCSD006057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.737 1.742 6.548 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -0.642 1.262 6.109 0.00 0.00 +0.001 C ATOM 3 C LIG 1 -0.589 -0.152 5.528 0.00 0.00 +0.016 C ATOM 4 C LIG 1 0.433 -0.289 4.380 0.00 0.00 +0.063 C ATOM 5 C LIG 1 1.814 0.228 4.835 0.00 0.00 +0.016 C ATOM 6 C LIG 1 1.755 1.641 5.418 0.00 0.00 +0.001 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.024 0.475 3.214 0.00 0.00 -0.274 NA ATOM 8 C LIG 1 -1.458 0.280 2.994 0.00 0.00 +0.072 C ATOM 9 C LIG 1 -1.646 0.735 1.555 0.00 0.00 +0.019 C ATOM 10 C LIG 1 -0.284 0.540 0.894 0.00 0.00 +0.019 C ATOM 11 C LIG 1 0.615 -0.012 1.990 0.00 0.00 +0.072 C ENDBRANCH 4 7 BRANCH 4 12 ATOM 12 C LIG 1 0.548 -1.763 3.968 0.00 0.00 +0.124 C BRANCH 12 13 ATOM 13 N LIG 1 0.549 -2.580 5.130 0.00 0.00 -0.130 NA ATOM 14 H LIG 1 0.286 -3.559 5.063 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 1.000 -2.255 5.980 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 4 12 TORSDOF 3 ENDMDL MODEL 5458 REMARK Name = DCSD006058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.740 0.735 0.119 0.00 0.00 +0.134 C ATOM 2 C LIG 1 1.037 -0.038 1.267 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -0.261 -0.429 0.623 0.00 0.00 -0.024 A ATOM 4 C LIG 1 -0.509 0.345 -0.515 0.00 0.00 -0.024 A ATOM 5 C LIG 1 -1.673 0.185 -1.248 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -2.591 -0.779 -0.829 0.00 0.00 -0.000 A ATOM 7 C LIG 1 -2.343 -1.556 0.314 0.00 0.00 -0.000 A ATOM 8 C LIG 1 -1.171 -1.380 1.054 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.598 1.331 -0.747 0.00 0.00 +0.056 C ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 2.609 1.782 0.651 0.00 0.00 -0.261 NA ATOM 11 C LIG 1 3.619 1.208 1.540 0.00 0.00 +0.090 C ATOM 12 C LIG 1 3.249 2.519 -0.439 0.00 0.00 +0.090 C ENDBRANCH 1 10 BRANCH 1 13 ATOM 13 C LIG 1 2.563 -0.195 -0.688 0.00 0.00 +0.087 C ATOM 14 N LIG 1 3.208 -0.923 -1.320 0.00 0.00 -0.195 NA ENDBRANCH 1 13 TORSDOF 2 ENDMDL MODEL 5459 REMARK Name = DCSD006059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.827 -0.062 1.014 0.00 0.00 +0.128 C ATOM 2 C LIG 1 -0.694 -0.180 1.210 0.00 0.00 +0.047 C ATOM 3 C LIG 1 -1.488 0.384 0.027 0.00 0.00 +0.075 C ATOM 4 N LIG 1 -1.079 -0.247 -1.234 0.00 0.00 -0.269 NA ATOM 5 C LIG 1 0.349 -0.032 -1.496 0.00 0.00 +0.075 C ATOM 6 C LIG 1 1.212 -0.612 -0.369 0.00 0.00 +0.047 C ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 1.494 -0.850 2.035 0.00 0.00 -0.261 NA ATOM 8 C LIG 1 2.940 -0.813 1.836 0.00 0.00 +0.090 C ATOM 9 C LIG 1 1.142 -0.357 3.363 0.00 0.00 +0.090 C ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 C LIG 1 1.265 1.340 1.159 0.00 0.00 +0.086 C ATOM 11 N LIG 1 1.609 2.442 1.273 0.00 0.00 -0.195 NA ENDBRANCH 1 10 BRANCH 4 12 ATOM 12 C LIG 1 -1.885 0.259 -2.345 0.00 0.00 +0.099 C BRANCH 12 13 ATOM 13 C LIG 1 -1.921 -0.703 -3.498 0.00 0.00 -0.006 A ATOM 14 C LIG 1 -2.918 -1.676 -3.562 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -2.951 -2.570 -4.632 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -1.988 -2.491 -5.638 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -0.992 -1.517 -5.574 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -0.958 -0.623 -4.504 0.00 0.00 -0.003 A ENDBRANCH 12 13 ENDBRANCH 4 12 TORSDOF 4 ENDMDL MODEL 5460 REMARK Name = DCSD006060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.962 -2.041 -1.412 0.00 0.00 +0.134 C ATOM 2 C LIG 1 0.915 -2.107 0.139 0.00 0.00 +0.056 C ATOM 3 C LIG 1 0.997 -3.585 0.384 0.00 0.00 -0.024 A ATOM 4 C LIG 1 0.679 -4.305 -0.773 0.00 0.00 -0.024 A ATOM 5 C LIG 1 0.650 -5.689 -0.768 0.00 0.00 -0.004 A ATOM 6 C LIG 1 0.958 -6.353 0.421 0.00 0.00 -0.000 A ATOM 7 C LIG 1 1.276 -5.632 1.582 0.00 0.00 -0.000 A ATOM 8 C LIG 1 1.291 -4.235 1.571 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.354 -3.380 -1.909 0.00 0.00 +0.056 C ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 0.206 -0.893 -1.909 0.00 0.00 -0.259 NA ATOM 11 C LIG 1 0.736 0.360 -1.355 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -0.062 1.544 -1.897 0.00 0.00 +0.160 C ATOM 13 O LIG 1 -0.008 1.567 -3.324 0.00 0.00 -0.351 OA ATOM 14 C LIG 1 -0.551 0.366 -3.872 0.00 0.00 +0.160 C ATOM 15 C LIG 1 0.234 -0.846 -3.377 0.00 0.00 +0.105 C ENDBRANCH 1 10 BRANCH 1 16 ATOM 16 C LIG 1 2.365 -1.914 -1.871 0.00 0.00 +0.087 C ATOM 17 N LIG 1 3.463 -1.815 -2.230 0.00 0.00 -0.195 NA ENDBRANCH 1 16 TORSDOF 2 ENDMDL MODEL 5461 REMARK Name = DCSD006061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.946 -6.020 -0.779 0.00 0.00 +0.009 A ATOM 2 C LIG 1 4.249 -4.697 -0.458 0.00 0.00 +0.031 A ATOM 3 C LIG 1 3.258 -3.718 -0.526 0.00 0.00 +0.161 A ATOM 4 F LIG 1 3.562 -2.450 -0.214 0.00 0.00 -0.203 F ATOM 5 C LIG 1 1.963 -4.062 -0.913 0.00 0.00 +0.162 A ATOM 6 C LIG 1 1.659 -5.386 -1.234 0.00 0.00 +0.307 A ATOM 7 C LIG 1 2.651 -6.364 -1.167 0.00 0.00 +0.077 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 0.347 -5.764 -1.634 0.00 0.00 +0.082 N ATOM 9 O LIG 1 0.053 -5.732 -2.852 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 -0.474 -6.119 -0.756 0.00 0.00 -0.576 OA ENDBRANCH 6 8 BRANCH 5 11 ATOM 11 N LIG 1 0.996 -3.076 -0.973 0.00 0.00 -0.232 N ATOM 12 H LIG 1 0.245 -3.172 -1.644 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 0.996 -1.906 -0.124 0.00 0.00 +0.093 C ATOM 14 C LIG 1 0.976 -2.295 1.358 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -0.383 -2.826 1.812 0.00 0.00 +0.035 C ATOM 16 C LIG 1 -1.514 -1.862 1.461 0.00 0.00 +0.152 C ATOM 17 C LIG 1 -1.517 -1.520 -0.026 0.00 0.00 +0.035 C ATOM 18 C LIG 1 -0.165 -0.972 -0.481 0.00 0.00 +0.024 C BRANCH 16 19 ATOM 19 O LIG 1 -2.766 -2.453 1.793 0.00 0.00 -0.223 OA ATOM 20 H LIG 1 -2.734 -2.658 2.741 0.00 0.00 +0.000 HD ENDBRANCH 16 19 ENDBRANCH 11 13 ENDBRANCH 5 11 TORSDOF 4 ENDMDL MODEL 5462 REMARK Name = DCSD006062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.398 2.134 -1.044 0.00 0.00 -0.301 N ATOM 2 C LIG 1 2.190 2.537 0.121 0.00 0.00 +0.093 C ATOM 3 C LIG 1 1.801 1.695 1.339 0.00 0.00 +0.043 C ATOM 4 C LIG 1 1.861 0.192 1.060 0.00 0.00 +0.102 C ATOM 5 C LIG 1 1.068 -0.153 -0.203 0.00 0.00 +0.043 C ATOM 6 C LIG 1 1.467 0.712 -1.399 0.00 0.00 +0.093 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 0.141 4.917 -3.880 0.00 0.00 +0.009 A ATOM 8 C LIG 1 1.264 4.125 -4.119 0.00 0.00 +0.031 A ATOM 9 C LIG 1 1.679 3.196 -3.165 0.00 0.00 +0.159 A ATOM 10 F LIG 1 2.760 2.441 -3.408 0.00 0.00 -0.203 F ATOM 11 C LIG 1 0.970 3.058 -1.972 0.00 0.00 +0.146 A ATOM 12 C LIG 1 -0.154 3.849 -1.733 0.00 0.00 +0.305 A ATOM 13 C LIG 1 -0.568 4.778 -2.687 0.00 0.00 +0.077 A BRANCH 12 14 ATOM 14 N LIG 1 -0.894 3.729 -0.523 0.00 0.00 +0.082 N ATOM 15 O LIG 1 -0.573 4.442 0.456 0.00 0.00 +0.042 OA ATOM 16 O LIG 1 -1.846 2.915 -0.475 0.00 0.00 -0.576 OA ENDBRANCH 12 14 ENDBRANCH 1 11 BRANCH 4 17 ATOM 17 N LIG 1 3.228 -0.268 0.972 0.00 0.00 -0.170 N ATOM 18 H LIG 1 3.668 -0.288 0.058 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 3.967 -0.679 2.060 0.00 0.00 +0.421 C ATOM 20 O LIG 1 3.576 -0.712 3.223 0.00 0.00 -0.225 OA BRANCH 19 21 ATOM 21 O LIG 1 5.217 -1.052 1.652 0.00 0.00 -0.441 OA BRANCH 21 22 ATOM 22 C LIG 1 6.101 -1.506 2.683 0.00 0.00 +0.138 C ATOM 23 C LIG 1 6.301 -0.372 3.687 0.00 0.00 +0.044 C ATOM 24 C LIG 1 7.427 -1.877 2.021 0.00 0.00 +0.044 C ATOM 25 C LIG 1 5.476 -2.727 3.357 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 17 TORSDOF 5 ENDMDL MODEL 5463 REMARK Name = DCSD006063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.871 -1.478 -1.545 0.00 0.00 +0.188 C ATOM 2 C LIG 1 0.146 -0.383 -1.248 0.00 0.00 +0.140 C ATOM 3 N LIG 1 0.036 -0.166 0.193 0.00 0.00 -0.242 N ATOM 4 C LIG 1 -0.794 -1.180 0.824 0.00 0.00 +0.101 C ATOM 5 C LIG 1 0.632 0.864 0.900 0.00 0.00 +0.405 C ATOM 6 O LIG 1 0.521 1.024 2.114 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 -0.940 -2.263 -0.238 0.00 0.00 +0.067 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 -2.132 -0.878 -1.823 0.00 0.00 -0.471 OA BRANCH 8 12 ATOM 9 C LIG 1 -3.868 -1.837 -5.479 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -3.574 -0.506 -5.183 0.00 0.00 +0.079 A ATOM 11 C LIG 1 -2.991 -0.176 -3.960 0.00 0.00 +0.323 A ATOM 12 C LIG 1 -2.702 -1.177 -3.032 0.00 0.00 +0.207 A ATOM 13 C LIG 1 -2.997 -2.508 -3.328 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.579 -2.838 -4.552 0.00 0.00 +0.004 A BRANCH 11 15 ATOM 15 N LIG 1 -2.698 1.185 -3.675 0.00 0.00 +0.084 N ATOM 16 O LIG 1 -1.575 1.644 -3.995 0.00 0.00 +0.042 OA ATOM 17 O LIG 1 -3.570 1.888 -3.111 0.00 0.00 -0.576 OA ENDBRANCH 11 15 ENDBRANCH 8 12 ENDBRANCH 1 8 BRANCH 5 18 ATOM 18 O LIG 1 1.364 1.687 0.087 0.00 0.00 -0.442 OA BRANCH 18 19 ATOM 19 C LIG 1 2.021 2.784 0.733 0.00 0.00 +0.138 C ATOM 20 C LIG 1 0.961 3.667 1.389 0.00 0.00 +0.044 C ATOM 21 C LIG 1 2.779 3.562 -0.340 0.00 0.00 +0.044 C ATOM 22 C LIG 1 2.988 2.225 1.776 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 5 18 TORSDOF 5 ENDMDL MODEL 5464 REMARK Name = DCSD006064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.477 -0.078 -1.333 0.00 0.00 -0.301 N ATOM 2 C LIG 1 1.443 -0.024 -2.368 0.00 0.00 +0.113 C ATOM 3 C LIG 1 0.362 -0.996 -1.876 0.00 0.00 +0.120 C ATOM 4 C LIG 1 0.504 -0.907 -0.359 0.00 0.00 +0.045 C ATOM 5 C LIG 1 2.011 -0.777 -0.138 0.00 0.00 +0.093 C ENDROOT BRANCH 1 8 ATOM 6 C LIG 1 5.203 2.370 -1.198 0.00 0.00 +0.002 A ATOM 7 C LIG 1 3.939 1.793 -1.074 0.00 0.00 +0.021 A ATOM 8 C LIG 1 3.735 0.470 -1.466 0.00 0.00 +0.118 A ATOM 9 C LIG 1 4.795 -0.276 -1.982 0.00 0.00 +0.303 A ATOM 10 C LIG 1 6.059 0.300 -2.105 0.00 0.00 +0.077 A ATOM 11 C LIG 1 6.263 1.623 -1.713 0.00 0.00 +0.006 A BRANCH 9 12 ATOM 12 N LIG 1 4.614 -1.628 -2.389 0.00 0.00 +0.082 N ATOM 13 O LIG 1 4.284 -1.864 -3.574 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 4.791 -2.542 -1.549 0.00 0.00 -0.576 OA ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 3 15 ATOM 15 N LIG 1 0.639 -2.353 -2.346 0.00 0.00 -0.169 N ATOM 16 H LIG 1 1.254 -2.939 -1.780 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 0.119 -2.893 -3.511 0.00 0.00 +0.421 C ATOM 18 O LIG 1 -0.631 -2.312 -4.289 0.00 0.00 -0.225 OA BRANCH 17 19 ATOM 19 O LIG 1 0.562 -4.175 -3.672 0.00 0.00 -0.441 OA BRANCH 19 20 ATOM 20 C LIG 1 0.097 -4.854 -4.844 0.00 0.00 +0.138 C ATOM 21 C LIG 1 -1.428 -4.933 -4.787 0.00 0.00 +0.044 C ATOM 22 C LIG 1 0.708 -6.253 -4.839 0.00 0.00 +0.044 C ATOM 23 C LIG 1 0.556 -4.071 -6.074 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 3 15 TORSDOF 5 ENDMDL MODEL 5465 REMARK Name = DCSD006065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.930 -1.849 0.637 0.00 0.00 +0.169 C ATOM 2 C LIG 1 2.225 -2.323 1.298 0.00 0.00 +0.065 C ATOM 3 C LIG 1 2.506 -1.551 2.584 0.00 0.00 +0.100 C ATOM 4 N LIG 1 2.478 -0.104 2.339 0.00 0.00 -0.246 N ATOM 5 C LIG 1 1.256 0.405 1.716 0.00 0.00 +0.100 C ATOM 6 C LIG 1 3.501 0.773 2.711 0.00 0.00 +0.405 C ATOM 7 O LIG 1 3.461 1.991 2.553 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 0.957 -0.336 0.417 0.00 0.00 +0.065 C ENDROOT BRANCH 1 9 ATOM 9 O LIG 1 0.784 -2.515 -0.612 0.00 0.00 -0.477 OA BRANCH 9 15 ATOM 10 C LIG 1 -2.728 -3.549 -0.809 0.00 0.00 +0.079 A ATOM 11 C LIG 1 -2.585 -4.912 -1.072 0.00 0.00 +0.292 A ATOM 12 C LIG 1 -1.312 -5.471 -1.181 0.00 0.00 +0.108 A ATOM 13 C LIG 1 -0.182 -4.668 -1.027 0.00 0.00 +0.180 A ATOM 14 F LIG 1 1.039 -5.210 -1.132 0.00 0.00 -0.201 F ATOM 15 C LIG 1 -0.325 -3.305 -0.764 0.00 0.00 +0.166 A ATOM 16 C LIG 1 -1.598 -2.746 -0.655 0.00 0.00 +0.045 A BRANCH 11 17 ATOM 17 N LIG 1 -3.735 -5.729 -1.228 0.00 0.00 +0.081 N ATOM 18 O LIG 1 -3.584 -6.952 -1.464 0.00 0.00 +0.042 OA ATOM 19 O LIG 1 -4.871 -5.206 -1.126 0.00 0.00 -0.576 OA ENDBRANCH 11 17 ENDBRANCH 9 15 ENDBRANCH 1 9 BRANCH 6 20 ATOM 20 O LIG 1 4.568 0.128 3.279 0.00 0.00 -0.442 OA BRANCH 20 21 ATOM 21 C LIG 1 5.661 0.958 3.689 0.00 0.00 +0.138 C ATOM 22 C LIG 1 6.209 1.683 2.461 0.00 0.00 +0.044 C ATOM 23 C LIG 1 6.727 0.048 4.296 0.00 0.00 +0.044 C ATOM 24 C LIG 1 5.151 1.955 4.729 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 6 20 TORSDOF 5 ENDMDL MODEL 5466 REMARK Name = DCSD006066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.904 3.822 -3.932 0.00 0.00 +0.009 A ATOM 2 C LIG 1 -3.893 3.305 -4.743 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -2.933 2.451 -4.201 0.00 0.00 +0.159 A ATOM 4 F LIG 1 -1.966 1.960 -4.990 0.00 0.00 -0.203 F ATOM 5 C LIG 1 -2.983 2.113 -2.848 0.00 0.00 +0.146 A ATOM 6 C LIG 1 -3.994 2.630 -2.038 0.00 0.00 +0.305 A ATOM 7 C LIG 1 -4.954 3.484 -2.579 0.00 0.00 +0.077 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -2.003 1.250 -2.323 0.00 0.00 -0.301 N ATOM 9 C LIG 1 -1.760 -0.125 -2.777 0.00 0.00 +0.091 C ATOM 10 C LIG 1 -0.845 -0.725 -1.716 0.00 0.00 +0.023 C ATOM 11 C LIG 1 -0.037 0.471 -1.255 0.00 0.00 +0.023 C ATOM 12 C LIG 1 -1.072 1.590 -1.240 0.00 0.00 +0.091 C ENDBRANCH 5 8 BRANCH 6 13 ATOM 13 N LIG 1 -4.068 2.303 -0.654 0.00 0.00 +0.082 N ATOM 14 O LIG 1 -3.467 3.029 0.172 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 -4.733 1.300 -0.305 0.00 0.00 -0.576 OA ENDBRANCH 6 13 TORSDOF 2 ENDMDL MODEL 5467 REMARK Name = DCSD006067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.064 4.011 -1.869 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.147 3.195 -1.791 0.00 0.00 -0.255 NA ATOM 3 C LIG 1 0.617 3.106 -0.403 0.00 0.00 +0.074 C ATOM 4 C LIG 1 1.928 2.321 -0.313 0.00 0.00 +0.029 C ATOM 5 C LIG 1 1.832 0.938 -0.956 0.00 0.00 +0.102 C ATOM 6 C LIG 1 1.174 1.006 -2.334 0.00 0.00 +0.029 C ATOM 7 C LIG 1 -0.099 1.858 -2.347 0.00 0.00 +0.074 C BRANCH 5 8 ATOM 8 C LIG 1 1.097 -0.007 -0.050 0.00 0.00 +0.316 C ATOM 9 O LIG 1 0.085 -0.616 -0.370 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 1.732 -0.069 1.155 0.00 0.00 -0.456 OA BRANCH 10 11 ATOM 11 C LIG 1 1.133 -0.939 2.121 0.00 0.00 +0.136 C ATOM 12 C LIG 1 -0.286 -0.449 2.404 0.00 0.00 +0.044 C ATOM 13 C LIG 1 1.986 -0.877 3.386 0.00 0.00 +0.044 C ATOM 14 C LIG 1 1.117 -2.358 1.553 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 N LIG 1 -0.690 5.399 -1.752 0.00 0.00 -0.212 N ATOM 16 H LIG 1 0.239 5.668 -2.053 0.00 0.00 +0.000 HD BRANCH 15 21 ATOM 17 C LIG 1 -3.237 8.330 -0.217 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -3.736 7.329 -1.051 0.00 0.00 +0.031 A ATOM 19 C LIG 1 -2.880 6.353 -1.560 0.00 0.00 +0.161 A ATOM 20 F LIG 1 -3.372 5.396 -2.359 0.00 0.00 -0.203 F ATOM 21 C LIG 1 -1.523 6.378 -1.235 0.00 0.00 +0.164 A ATOM 22 C LIG 1 -1.024 7.379 -0.401 0.00 0.00 +0.307 A ATOM 23 C LIG 1 -1.881 8.355 0.108 0.00 0.00 +0.077 A BRANCH 22 24 ATOM 24 N LIG 1 0.356 7.428 -0.055 0.00 0.00 +0.082 N ATOM 25 O LIG 1 1.139 8.081 -0.783 0.00 0.00 +0.042 OA ATOM 26 O LIG 1 0.745 6.818 0.969 0.00 0.00 -0.576 OA ENDBRANCH 22 24 ENDBRANCH 15 21 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 5468 REMARK Name = DCSD006068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.208 -2.424 -1.043 0.00 0.00 +0.098 C ATOM 2 C LIG 1 0.377 -1.225 -1.817 0.00 0.00 +0.018 C ATOM 3 C LIG 1 0.774 -0.633 -0.449 0.00 0.00 +0.003 C ATOM 4 C LIG 1 0.784 -2.079 0.088 0.00 0.00 +0.018 C ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.069 -3.818 -1.697 0.00 0.00 -0.010 A ATOM 6 C LIG 1 0.224 -4.932 -0.910 0.00 0.00 -0.003 A ATOM 7 C LIG 1 0.348 -6.189 -1.500 0.00 0.00 -0.000 A ATOM 8 C LIG 1 0.179 -6.333 -2.878 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -0.114 -5.219 -3.665 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -0.238 -3.962 -3.074 0.00 0.00 -0.003 A ENDBRANCH 1 5 BRANCH 1 11 ATOM 11 C LIG 1 -1.601 -2.251 -0.667 0.00 0.00 +0.075 C ATOM 12 N LIG 1 -2.713 -2.113 -0.368 0.00 0.00 -0.196 NA ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 5469 REMARK Name = DCSD006069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.069 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 4.026 -2.219 -0.081 0.00 0.00 +0.100 C ATOM 8 N LIG 1 4.924 -2.696 -0.641 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 4 9 ATOM 9 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.474 OA BRANCH 9 10 ATOM 10 C LIG 1 -0.033 0.618 3.906 0.00 0.00 +0.223 C BRANCH 10 11 ATOM 11 C LIG 1 -1.021 1.731 4.200 0.00 0.00 +0.142 C ATOM 12 CL LIG 1 -0.897 3.025 2.980 0.00 0.00 -0.110 Cl ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 4 9 TORSDOF 4 ENDMDL MODEL 5470 REMARK Name = DCSD006070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.301 -1.300 -1.228 0.00 0.00 +0.024 C ATOM 2 C LIG 1 0.316 -0.322 -0.562 0.00 0.00 +0.064 C ATOM 3 C LIG 1 -0.592 0.708 0.012 0.00 0.00 +0.148 C ATOM 4 N LIG 1 -1.901 0.084 -0.291 0.00 0.00 -0.309 N ATOM 5 C LIG 1 -3.182 0.664 0.119 0.00 0.00 +0.132 C ATOM 6 N LIG 1 -0.301 0.937 1.424 0.00 0.00 -0.206 NA ATOM 7 C LIG 1 0.944 0.811 1.768 0.00 0.00 +0.201 C ATOM 8 N LIG 1 2.001 0.404 0.971 0.00 0.00 -0.212 NA ATOM 9 C LIG 1 1.713 -0.194 -0.146 0.00 0.00 +0.143 C ATOM 10 CL LIG 1 3.016 -0.820 -1.071 0.00 0.00 -0.061 Cl ATOM 11 C LIG 1 -1.712 -0.972 -0.996 0.00 0.00 +0.077 C ENDROOT TORSDOF 0 ENDMDL MODEL 5471 REMARK Name = DCSD006071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.507 -1.191 -1.379 0.00 0.00 -0.191 N ATOM 2 C LIG 1 -0.299 -0.861 0.038 0.00 0.00 +0.168 C ATOM 3 N LIG 1 -1.478 -0.427 0.779 0.00 0.00 -0.205 NA ATOM 4 C LIG 1 -1.268 0.472 1.691 0.00 0.00 +0.201 C ATOM 5 N LIG 1 -0.078 1.120 1.977 0.00 0.00 -0.212 NA ATOM 6 C LIG 1 0.863 1.066 1.082 0.00 0.00 +0.143 C ATOM 7 CL LIG 1 2.288 1.978 1.371 0.00 0.00 -0.061 Cl ATOM 8 C LIG 1 0.675 0.256 -0.122 0.00 0.00 +0.066 C ATOM 9 C LIG 1 1.096 0.457 -1.374 0.00 0.00 +0.026 C ATOM 10 C LIG 1 0.278 -0.505 -2.121 0.00 0.00 +0.102 C ENDROOT BRANCH 1 11 ATOM 11 S LIG 1 -1.572 -2.366 -1.943 0.00 0.00 +0.087 S ATOM 12 O LIG 1 -2.325 -2.849 -0.801 0.00 0.00 -0.147 OA ATOM 13 O LIG 1 -0.801 -3.255 -2.790 0.00 0.00 -0.147 OA BRANCH 11 17 ATOM 14 C LIG 1 -4.311 0.192 -4.524 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -4.345 0.317 -3.135 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.505 -0.467 -2.344 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.630 -1.375 -2.941 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -2.596 -1.499 -4.330 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -3.436 -0.716 -5.122 0.00 0.00 +0.001 A ENDBRANCH 11 17 ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 5472 REMARK Name = DCSD006072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.545 0.707 -2.138 0.00 0.00 +0.026 C ATOM 2 C LIG 1 -0.422 1.651 -1.585 0.00 0.00 +0.039 C ATOM 3 BR LIG 1 -0.575 3.320 -2.406 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 -1.158 1.312 -0.507 0.00 0.00 +0.044 C ATOM 5 C LIG 1 -1.052 -0.065 0.084 0.00 0.00 +0.148 C ATOM 6 N LIG 1 0.221 -0.726 -0.261 0.00 0.00 -0.284 N ATOM 7 C LIG 1 0.728 -1.304 0.753 0.00 0.00 +0.155 C ATOM 8 C LIG 1 -0.160 -0.921 1.901 0.00 0.00 +0.083 C ATOM 9 C LIG 1 0.152 -1.366 3.284 0.00 0.00 +0.054 C ATOM 10 N LIG 1 -1.135 -0.122 1.566 0.00 0.00 -0.231 NA ATOM 11 C LIG 1 0.870 -0.410 -1.462 0.00 0.00 +0.082 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 1.986 -2.075 0.770 0.00 0.00 +0.359 C ATOM 13 O LIG 1 2.134 -3.121 0.170 0.00 0.00 -0.243 OA BRANCH 12 14 ATOM 14 O LIG 1 2.878 -1.413 1.543 0.00 0.00 -0.444 OA BRANCH 14 15 ATOM 15 C LIG 1 4.160 -2.040 1.659 0.00 0.00 +0.209 C ATOM 16 C LIG 1 5.045 -1.192 2.547 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 7 12 TORSDOF 3 ENDMDL MODEL 5473 REMARK Name = DCSD006073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.264 -1.945 -1.845 0.00 0.00 +0.005 C ATOM 2 C LIG 1 0.772 -1.723 -1.015 0.00 0.00 +0.037 C ATOM 3 C LIG 1 0.569 -0.953 0.257 0.00 0.00 +0.147 C ATOM 4 N LIG 1 -0.625 -0.086 0.201 0.00 0.00 -0.284 N ATOM 5 C LIG 1 -0.379 1.067 0.681 0.00 0.00 +0.155 C ATOM 6 C LIG 1 1.095 1.061 0.966 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.774 2.275 1.487 0.00 0.00 +0.054 C ATOM 8 C LIG 1 -1.717 -0.446 -0.603 0.00 0.00 +0.082 C ATOM 9 N LIG 1 1.689 -0.053 0.636 0.00 0.00 -0.231 NA ATOM 10 C LIG 1 -1.573 -1.377 -1.563 0.00 0.00 +0.019 C ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -1.341 2.180 0.798 0.00 0.00 +0.359 C ATOM 12 O LIG 1 -1.587 2.946 -0.113 0.00 0.00 -0.243 OA BRANCH 11 13 ATOM 13 O LIG 1 -1.855 2.165 2.051 0.00 0.00 -0.444 OA BRANCH 13 14 ATOM 14 C LIG 1 -2.813 3.194 2.321 0.00 0.00 +0.209 C ATOM 15 C LIG 1 -3.297 3.053 3.749 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 5 11 TORSDOF 3 ENDMDL MODEL 5474 REMARK Name = DCSD006074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.264 -1.945 -1.845 0.00 0.00 +0.005 C ATOM 2 C LIG 1 0.772 -1.723 -1.015 0.00 0.00 +0.037 C ATOM 3 C LIG 1 0.569 -0.953 0.257 0.00 0.00 +0.147 C ATOM 4 N LIG 1 -0.625 -0.086 0.201 0.00 0.00 -0.284 N ATOM 5 C LIG 1 -0.379 1.067 0.681 0.00 0.00 +0.159 C ATOM 6 C LIG 1 1.095 1.061 0.966 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.775 2.274 1.490 0.00 0.00 +0.054 C ATOM 8 C LIG 1 -1.717 -0.446 -0.603 0.00 0.00 +0.082 C ATOM 9 N LIG 1 1.689 -0.053 0.636 0.00 0.00 -0.231 NA ATOM 10 C LIG 1 -1.573 -1.377 -1.563 0.00 0.00 +0.019 C ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -1.343 2.178 0.813 0.00 0.00 +0.405 C ATOM 12 O LIG 1 -2.319 1.996 1.619 0.00 0.00 -0.239 OA ATOM 13 O LIG 1 -1.114 3.222 0.110 0.00 0.00 -0.239 OA ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 5475 REMARK Name = DCSD006075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.545 0.707 -2.138 0.00 0.00 +0.026 C ATOM 2 C LIG 1 -0.422 1.651 -1.585 0.00 0.00 +0.039 C ATOM 3 BR LIG 1 -0.575 3.320 -2.406 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 -1.158 1.312 -0.507 0.00 0.00 +0.044 C ATOM 5 C LIG 1 -1.052 -0.065 0.084 0.00 0.00 +0.148 C ATOM 6 N LIG 1 0.221 -0.726 -0.261 0.00 0.00 -0.284 N ATOM 7 C LIG 1 0.728 -1.304 0.753 0.00 0.00 +0.159 C ATOM 8 C LIG 1 -0.160 -0.921 1.901 0.00 0.00 +0.084 C ATOM 9 C LIG 1 0.149 -1.367 3.284 0.00 0.00 +0.054 C ATOM 10 N LIG 1 -1.135 -0.122 1.566 0.00 0.00 -0.231 NA ATOM 11 C LIG 1 0.870 -0.410 -1.462 0.00 0.00 +0.082 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 1.979 -2.089 0.770 0.00 0.00 +0.405 C ATOM 13 O LIG 1 1.987 -3.169 0.086 0.00 0.00 -0.239 OA ATOM 14 O LIG 1 2.941 -1.617 1.469 0.00 0.00 -0.239 OA ENDBRANCH 7 12 TORSDOF 1 ENDMDL MODEL 5476 REMARK Name = DCSD006076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.052 -1.202 2.546 0.00 0.00 +0.022 A ATOM 2 C LIG 1 6.096 -0.345 3.634 0.00 0.00 +0.100 A ATOM 3 N LIG 1 5.003 0.207 4.207 0.00 0.00 -0.231 NA ATOM 4 C LIG 1 3.810 -0.119 3.661 0.00 0.00 +0.151 A ATOM 5 CL LIG 1 2.470 0.624 4.447 0.00 0.00 -0.060 Cl ATOM 6 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.077 A ATOM 7 C LIG 1 4.807 -1.513 2.012 0.00 0.00 +0.018 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.303 N ATOM 9 C LIG 1 1.949 -2.671 2.016 0.00 0.00 +0.110 C ATOM 10 C LIG 1 0.429 -2.737 1.875 0.00 0.00 +0.110 C ATOM 11 N LIG 1 -0.035 -1.963 0.725 0.00 0.00 -0.214 NA ATOM 12 H LIG 1 -1.052 -2.023 0.668 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 0.358 -0.562 0.869 0.00 0.00 +0.110 C ATOM 14 C LIG 1 1.876 -0.417 0.971 0.00 0.00 +0.110 C ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 5477 REMARK Name = DCSD006077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.806 -1.592 1.119 0.00 0.00 -0.302 N ATOM 2 C LIG 1 0.826 -0.184 0.699 0.00 0.00 +0.113 C ATOM 3 C LIG 1 0.694 0.736 1.912 0.00 0.00 +0.118 C ATOM 4 N LIG 1 -0.447 0.344 2.739 0.00 0.00 -0.242 N ATOM 5 C LIG 1 -0.428 -1.048 3.178 0.00 0.00 +0.118 C ATOM 6 C LIG 1 -1.472 1.206 3.132 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -2.412 0.880 3.855 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.317 -1.991 1.983 0.00 0.00 +0.113 C ENDROOT BRANCH 1 14 ATOM 9 C LIG 1 1.421 -3.726 -1.820 0.00 0.00 +0.022 A ATOM 10 C LIG 1 2.469 -4.480 -1.317 0.00 0.00 +0.100 A ATOM 11 N LIG 1 2.982 -4.329 -0.076 0.00 0.00 -0.231 NA ATOM 12 C LIG 1 2.416 -3.375 0.696 0.00 0.00 +0.151 A ATOM 13 CL LIG 1 3.125 -3.246 2.260 0.00 0.00 -0.060 Cl ATOM 14 C LIG 1 1.365 -2.569 0.288 0.00 0.00 +0.077 A ATOM 15 C LIG 1 0.864 -2.754 -0.996 0.00 0.00 +0.018 A ENDBRANCH 1 14 BRANCH 6 16 ATOM 16 O LIG 1 -1.323 2.469 2.623 0.00 0.00 -0.442 OA BRANCH 16 17 ATOM 17 C LIG 1 -2.337 3.416 2.979 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -3.682 2.907 2.463 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -1.977 4.745 2.318 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -2.356 3.559 4.500 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 6 16 TORSDOF 3 ENDMDL MODEL 5478 REMARK Name = DCSD006078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.776 1.890 -2.075 0.00 0.00 +0.026 C ATOM 2 C LIG 1 -2.253 2.480 -0.827 0.00 0.00 +0.039 C ATOM 3 BR LIG 1 -2.704 4.291 -0.839 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 -2.342 1.726 0.287 0.00 0.00 +0.044 C ATOM 5 C LIG 1 -2.032 0.258 0.238 0.00 0.00 +0.148 C ATOM 6 N LIG 1 -1.169 -0.095 -0.904 0.00 0.00 -0.285 N ATOM 7 C LIG 1 -0.247 -0.899 -0.553 0.00 0.00 +0.133 C ATOM 8 C LIG 1 -0.383 -1.016 0.938 0.00 0.00 +0.082 C ATOM 9 C LIG 1 0.573 -1.836 1.726 0.00 0.00 +0.054 C ATOM 10 N LIG 1 -1.337 -0.280 1.437 0.00 0.00 -0.231 NA ATOM 11 C LIG 1 -1.219 0.665 -2.080 0.00 0.00 +0.082 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.786 -1.473 -1.438 0.00 0.00 +0.267 C ATOM 13 O LIG 1 1.789 -0.792 -1.660 0.00 0.00 -0.268 OA ATOM 14 N LIG 1 0.555 -2.740 -1.969 0.00 0.00 -0.272 N ATOM 15 C LIG 1 1.480 -3.271 -2.970 0.00 0.00 +0.111 C ATOM 16 C LIG 1 1.823 -4.736 -2.707 0.00 0.00 +0.094 C ATOM 17 N LIG 1 0.598 -5.540 -2.607 0.00 0.00 -0.269 NA ATOM 18 C LIG 1 0.924 -6.951 -2.404 0.00 0.00 +0.090 C ATOM 19 C LIG 1 -0.247 -5.044 -1.513 0.00 0.00 +0.094 C ATOM 20 C LIG 1 -0.627 -3.576 -1.726 0.00 0.00 +0.111 C ENDBRANCH 7 12 TORSDOF 1 ENDMDL MODEL 5479 REMARK Name = DCSD006079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.710 2.769 -0.363 0.00 0.00 +0.004 C ATOM 2 C LIG 1 -2.271 1.762 0.346 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -1.482 0.534 0.701 0.00 0.00 +0.147 C ATOM 4 N LIG 1 -0.339 0.321 -0.205 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -0.247 -0.899 -0.553 0.00 0.00 +0.133 C ATOM 6 C LIG 1 -1.464 -1.559 0.027 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -1.741 -2.997 -0.221 0.00 0.00 +0.054 C ATOM 8 C LIG 1 0.284 1.419 -0.810 0.00 0.00 +0.082 C ATOM 9 N LIG 1 -2.249 -0.738 0.669 0.00 0.00 -0.231 NA ATOM 10 C LIG 1 -0.336 2.611 -0.856 0.00 0.00 +0.019 C ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 0.786 -1.473 -1.438 0.00 0.00 +0.267 C ATOM 12 O LIG 1 1.769 -1.992 -0.906 0.00 0.00 -0.268 OA ATOM 13 N LIG 1 0.584 -1.382 -2.813 0.00 0.00 -0.272 N ATOM 14 C LIG 1 1.657 -1.798 -3.718 0.00 0.00 +0.111 C ATOM 15 C LIG 1 1.126 -2.628 -4.885 0.00 0.00 +0.094 C ATOM 16 N LIG 1 0.061 -1.902 -5.590 0.00 0.00 -0.269 NA ATOM 17 C LIG 1 -0.415 -2.674 -6.737 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.047 -1.609 -4.670 0.00 0.00 +0.094 C ATOM 19 C LIG 1 -0.574 -0.772 -3.479 0.00 0.00 +0.111 C ENDBRANCH 5 11 BRANCH 1 23 ATOM 20 C LIG 1 -4.025 6.266 -1.145 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -3.743 5.896 0.170 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.986 4.752 0.426 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.511 3.979 -0.634 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -2.793 4.350 -1.949 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.550 5.493 -2.204 0.00 0.00 +0.000 A ENDBRANCH 1 23 TORSDOF 2 ENDMDL MODEL 5480 REMARK Name = DCSD006080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.127 -2.854 -0.001 0.00 0.00 +0.269 C ATOM 2 O LIG 1 2.390 -3.574 -0.669 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 2.770 -1.631 0.548 0.00 0.00 -0.174 N ATOM 4 H LIG 1 3.443 -1.093 1.079 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.529 -1.080 0.402 0.00 0.00 +0.091 C ATOM 6 C LIG 1 0.524 -1.887 -0.395 0.00 0.00 +0.100 C ATOM 7 N LIG 1 -0.781 -1.221 -0.502 0.00 0.00 -0.269 N ATOM 8 C LIG 1 -1.013 0.022 0.087 0.00 0.00 +0.171 A ATOM 9 N LIG 1 -2.308 0.399 -0.173 0.00 0.00 -0.128 NA ATOM 10 N LIG 1 -2.859 -0.515 -0.865 0.00 0.00 -0.125 NA ATOM 11 C LIG 1 -0.087 0.694 0.782 0.00 0.00 +0.041 C ATOM 12 C LIG 1 -1.907 -1.495 -1.054 0.00 0.00 +0.207 A ATOM 13 C LIG 1 1.232 0.117 0.943 0.00 0.00 +0.021 C ENDBRANCH 3 5 BRANCH 1 15 ATOM 14 C LIG 1 5.166 -4.126 -0.671 0.00 0.00 +0.011 A ATOM 15 C LIG 1 4.532 -3.274 0.234 0.00 0.00 +0.056 A ATOM 16 C LIG 1 5.217 -2.818 1.360 0.00 0.00 +0.011 A ATOM 17 C LIG 1 6.536 -3.213 1.581 0.00 0.00 +0.075 A ATOM 18 C LIG 1 7.170 -4.065 0.677 0.00 0.00 +0.290 A ATOM 19 C LIG 1 6.485 -4.521 -0.449 0.00 0.00 +0.075 A BRANCH 18 20 ATOM 20 N LIG 1 8.513 -4.467 0.902 0.00 0.00 +0.081 N ATOM 21 O LIG 1 9.112 -4.045 1.921 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 9.065 -5.233 0.075 0.00 0.00 -0.576 OA ENDBRANCH 18 20 ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 5481 REMARK Name = DCSD006081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.091 -1.352 0.326 0.00 0.00 +0.007 A ATOM 2 C LIG 1 3.649 -0.412 1.209 0.00 0.00 +0.076 A ATOM 3 C LIG 1 4.955 -0.501 1.683 0.00 0.00 +0.282 A ATOM 4 N LIG 1 5.511 0.387 2.528 0.00 0.00 -0.185 NA ATOM 5 C LIG 1 4.700 1.393 2.895 0.00 0.00 +0.202 A ATOM 6 N LIG 1 3.423 1.591 2.510 0.00 0.00 -0.224 NA ATOM 7 C LIG 1 2.900 0.685 1.665 0.00 0.00 +0.088 A ATOM 8 C LIG 1 1.588 0.808 1.213 0.00 0.00 +0.026 A ATOM 9 C LIG 1 1.026 -0.123 0.335 0.00 0.00 +0.036 A ATOM 10 BR LIG 1 -0.759 0.089 -0.249 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 1.778 -1.205 -0.109 0.00 0.00 +0.007 A ENDROOT BRANCH 3 12 ATOM 12 O LIG 1 5.765 -1.537 1.295 0.00 0.00 -0.265 OA ATOM 13 H LIG 1 6.633 -1.447 1.713 0.00 0.00 +0.000 HD ENDBRANCH 3 12 TORSDOF 1 ENDMDL MODEL 5482 REMARK Name = DCSD006082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.193 -0.289 -1.793 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -2.053 0.552 -2.749 0.00 0.00 +0.025 C ATOM 3 C LIG 1 -3.078 1.384 -1.982 0.00 0.00 +0.097 C ATOM 4 N LIG 1 -2.430 2.189 -0.948 0.00 0.00 -0.246 N ATOM 5 C LIG 1 -1.604 1.441 0.005 0.00 0.00 +0.097 C ATOM 6 C LIG 1 -2.651 3.568 -0.880 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -3.343 4.199 -1.677 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.552 0.610 -0.725 0.00 0.00 +0.025 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -0.126 -1.064 -2.563 0.00 0.00 +0.207 C BRANCH 9 10 ATOM 10 O LIG 1 0.602 -1.859 -1.645 0.00 0.00 -0.459 OA BRANCH 10 14 ATOM 11 C LIG 1 3.614 -4.143 -3.237 0.00 0.00 +0.022 A ATOM 12 C LIG 1 2.809 -3.311 -3.998 0.00 0.00 +0.102 A ATOM 13 N LIG 1 1.812 -2.551 -3.491 0.00 0.00 -0.209 NA ATOM 14 C LIG 1 1.616 -2.631 -2.156 0.00 0.00 +0.242 A ATOM 15 C LIG 1 2.365 -3.431 -1.308 0.00 0.00 +0.142 A ATOM 16 C LIG 1 3.381 -4.199 -1.867 0.00 0.00 +0.024 A BRANCH 15 17 ATOM 17 N LIG 1 2.120 -3.477 0.075 0.00 0.00 -0.123 N ATOM 18 H LIG 1 1.355 -2.955 0.457 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 2.652 -4.103 0.649 0.00 0.00 +0.000 HD ENDBRANCH 15 17 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 6 20 ATOM 20 O LIG 1 -2.012 4.154 0.180 0.00 0.00 -0.442 OA BRANCH 20 21 ATOM 21 C LIG 1 -2.189 5.568 0.321 0.00 0.00 +0.138 C ATOM 22 C LIG 1 -1.647 6.254 -0.932 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -1.406 6.009 1.556 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -3.679 5.856 0.498 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 6 20 TORSDOF 6 ENDMDL MODEL 5483 REMARK Name = DCSD006083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.018 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.075 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.018 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.106 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.020 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.000 -2.204 -0.066 0.00 0.00 -0.160 N ATOM 8 H LIG 1 3.981 -2.161 -1.090 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 5.127 -2.844 0.476 0.00 0.00 +0.363 C ATOM 10 O LIG 1 5.373 -3.018 1.667 0.00 0.00 -0.247 OA ATOM 11 N LIG 1 5.990 -3.288 -0.516 0.00 0.00 -0.068 N ATOM 12 H LIG 1 6.854 -3.772 -0.296 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 5.751 -3.124 -1.488 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 S LIG 1 -0.586 0.233 2.798 0.00 0.00 +0.011 S ATOM 15 O LIG 1 -0.703 -0.383 4.113 0.00 0.00 -0.169 OA ATOM 16 O LIG 1 -1.729 0.233 1.896 0.00 0.00 -0.169 OA ATOM 17 C LIG 1 -0.097 1.923 3.060 0.00 0.00 +0.182 C ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 5484 REMARK Name = DCSD006084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.018 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.072 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.018 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.106 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.020 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.586 0.233 2.798 0.00 0.00 +0.011 S ATOM 8 O LIG 1 -0.703 -0.383 4.113 0.00 0.00 -0.169 OA ATOM 9 O LIG 1 -1.729 0.233 1.896 0.00 0.00 -0.169 OA ATOM 10 C LIG 1 -0.097 1.923 3.060 0.00 0.00 +0.182 C ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 N LIG 1 4.000 -2.204 -0.066 0.00 0.00 -0.189 N ATOM 12 H LIG 1 3.786 -2.587 -0.994 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 5.325 -2.379 0.293 0.00 0.00 +0.196 C ATOM 14 S LIG 1 6.228 -3.637 -0.352 0.00 0.00 -0.013 S BRANCH 13 15 ATOM 15 N LIG 1 5.911 -1.484 1.135 0.00 0.00 -0.102 N ATOM 16 H LIG 1 6.853 -1.591 1.493 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 5.367 -0.734 1.549 0.00 0.00 +0.000 HD ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 2 11 TORSDOF 4 ENDMDL MODEL 5485 REMARK Name = DCSD006085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.069 -3.945 -3.246 0.00 0.00 +0.023 A ATOM 2 C LIG 1 1.983 -3.326 -2.392 0.00 0.00 +0.118 A ATOM 3 C LIG 1 3.054 -4.053 -1.872 0.00 0.00 +0.305 A ATOM 4 C LIG 1 3.211 -5.399 -2.205 0.00 0.00 +0.106 A ATOM 5 C LIG 1 2.297 -6.017 -3.059 0.00 0.00 +0.146 A ATOM 6 F LIG 1 2.447 -7.309 -3.378 0.00 0.00 -0.204 F ATOM 7 C LIG 1 1.226 -5.290 -3.579 0.00 0.00 +0.031 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 1.806 -1.998 -2.079 0.00 0.00 -0.303 N ATOM 9 C LIG 1 2.588 -0.966 -2.770 0.00 0.00 +0.092 C ATOM 10 C LIG 1 2.957 0.154 -1.800 0.00 0.00 +0.041 C ATOM 11 C LIG 1 1.712 0.723 -1.117 0.00 0.00 +0.095 C ATOM 12 C LIG 1 0.925 -0.398 -0.435 0.00 0.00 +0.041 C ATOM 13 C LIG 1 0.589 -1.527 -1.410 0.00 0.00 +0.092 C BRANCH 11 14 ATOM 14 N LIG 1 2.068 1.747 -0.166 0.00 0.00 -0.133 NA ATOM 15 H LIG 1 2.836 2.339 -0.388 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 1.421 1.951 0.561 0.00 0.00 +0.000 HD ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 3 17 ATOM 17 N LIG 1 4.000 -3.447 -0.999 0.00 0.00 +0.082 N ATOM 18 O LIG 1 3.789 -3.475 0.236 0.00 0.00 +0.042 OA ATOM 19 O LIG 1 5.016 -2.904 -1.492 0.00 0.00 -0.576 OA ENDBRANCH 3 17 TORSDOF 3 ENDMDL MODEL 5486 REMARK Name = DCSD006086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.108 -5.031 -3.359 0.00 0.00 +0.075 A ATOM 2 C LIG 1 2.854 -5.515 -2.986 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.974 -5.994 -3.957 0.00 0.00 +0.039 A ATOM 4 C LIG 1 2.348 -5.989 -5.300 0.00 0.00 +0.145 A ATOM 5 C LIG 1 3.602 -5.505 -5.673 0.00 0.00 +0.039 A ATOM 6 C LIG 1 4.482 -5.026 -4.703 0.00 0.00 +0.020 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 5.022 -4.534 -2.350 0.00 0.00 -0.160 N ATOM 8 H LIG 1 5.899 -4.218 -2.813 0.00 0.00 +0.000 HD BRANCH 7 11 ATOM 9 C LIG 1 5.681 -3.893 0.903 0.00 0.00 +0.251 A ATOM 10 O LIG 1 6.067 -3.878 -0.402 0.00 0.00 -0.404 OA ATOM 11 C LIG 1 4.967 -4.404 -1.007 0.00 0.00 +0.333 A ATOM 12 N LIG 1 4.005 -4.712 -0.169 0.00 0.00 -0.091 NA ATOM 13 N LIG 1 4.474 -4.376 1.087 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 14 C LIG 1 6.330 -3.357 3.211 0.00 0.00 +0.008 A ATOM 15 C LIG 1 6.640 -3.383 1.851 0.00 0.00 +0.055 A ATOM 16 C LIG 1 7.878 -2.917 1.409 0.00 0.00 +0.008 A ATOM 17 C LIG 1 8.806 -2.424 2.327 0.00 0.00 +0.042 A ATOM 18 C LIG 1 8.495 -2.397 3.687 0.00 0.00 +0.196 A ATOM 19 C LIG 1 7.257 -2.864 4.129 0.00 0.00 +0.042 A BRANCH 18 20 ATOM 20 O LIG 1 9.401 -1.916 4.582 0.00 0.00 -0.287 OA ATOM 21 H LIG 1 10.208 -1.632 4.125 0.00 0.00 +0.000 HD ENDBRANCH 18 20 ENDBRANCH 9 15 ENDBRANCH 7 11 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 O LIG 1 1.490 -6.456 -6.248 0.00 0.00 -0.453 OA BRANCH 22 23 ATOM 23 C LIG 1 0.833 -7.647 -5.990 0.00 0.00 +0.148 A ATOM 24 C LIG 1 1.532 -8.732 -5.474 0.00 0.00 +0.061 A ATOM 25 C LIG 1 0.830 -9.902 -5.234 0.00 0.00 +0.139 A ATOM 26 N LIG 1 -0.493 -10.053 -5.470 0.00 0.00 -0.239 NA ATOM 27 C LIG 1 -1.139 -8.976 -5.972 0.00 0.00 +0.102 A ATOM 28 C LIG 1 -0.529 -7.763 -6.246 0.00 0.00 +0.058 A BRANCH 25 29 ATOM 29 C LIG 1 1.509 -11.068 -4.695 0.00 0.00 +0.283 C ATOM 30 O LIG 1 2.723 -11.023 -4.425 0.00 0.00 -0.267 OA ATOM 31 N LIG 1 0.734 -12.214 -4.479 0.00 0.00 -0.199 N ATOM 32 H LIG 1 -0.264 -12.177 -4.657 0.00 0.00 +0.000 HD ATOM 33 C LIG 1 1.259 -13.442 -3.928 0.00 0.00 +0.139 C ENDBRANCH 25 29 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 7 ENDMDL MODEL 5487 REMARK Name = DCSD006087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.206 1.506 3.784 0.00 0.00 +0.033 A ATOM 2 C LIG 1 1.544 1.805 3.550 0.00 0.00 +0.030 A ATOM 3 C LIG 1 2.134 2.788 4.329 0.00 0.00 +0.137 A ATOM 4 N LIG 1 1.489 3.472 5.300 0.00 0.00 -0.239 NA ATOM 5 C LIG 1 0.190 3.154 5.498 0.00 0.00 +0.100 A ATOM 6 C LIG 1 -0.491 2.189 4.774 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.529 3.142 4.129 0.00 0.00 +0.283 C ATOM 8 O LIG 1 4.203 2.583 3.245 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 4.056 4.144 4.953 0.00 0.00 -0.199 N ATOM 10 H LIG 1 3.446 4.612 5.615 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 5.417 4.622 4.860 0.00 0.00 +0.139 C ENDBRANCH 3 7 BRANCH 1 12 ATOM 12 S LIG 1 -0.615 0.248 2.815 0.00 0.00 -0.087 S BRANCH 12 16 ATOM 13 C LIG 1 1.926 -3.427 3.783 0.00 0.00 +0.091 A ATOM 14 C LIG 1 1.264 -2.748 4.806 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.489 -1.626 4.511 0.00 0.00 +0.008 A ATOM 16 C LIG 1 0.376 -1.184 3.193 0.00 0.00 +0.030 A ATOM 17 C LIG 1 1.037 -1.864 2.170 0.00 0.00 +0.008 A ATOM 18 C LIG 1 1.812 -2.985 2.465 0.00 0.00 +0.020 A BRANCH 13 21 ATOM 19 C LIG 1 3.829 -4.291 4.316 0.00 0.00 +0.042 C ATOM 20 S LIG 1 5.356 -3.967 4.640 0.00 0.00 +0.021 S ATOM 21 N LIG 1 2.703 -4.552 4.079 0.00 0.00 -0.196 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 5488 REMARK Name = DCSD006088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.765 -1.724 0.597 0.00 0.00 -0.067 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.529 -1.080 0.402 0.00 0.00 +0.111 C ATOM 3 C LIG 1 0.904 -0.267 1.517 0.00 0.00 +0.101 C ATOM 4 N LIG 1 -0.381 0.333 1.130 0.00 0.00 -0.269 N ATOM 5 C LIG 1 -0.919 0.139 -0.142 0.00 0.00 +0.171 A ATOM 6 N LIG 1 -2.115 0.809 -0.222 0.00 0.00 -0.128 NA ATOM 7 N LIG 1 -2.329 1.381 0.894 0.00 0.00 -0.125 NA ATOM 8 C LIG 1 -0.324 -0.591 -1.093 0.00 0.00 +0.041 C ATOM 9 C LIG 1 -1.255 1.076 1.705 0.00 0.00 +0.207 A ATOM 10 C LIG 1 0.949 -1.222 -0.806 0.00 0.00 +0.023 C ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 S LIG 1 2.765 -2.896 1.888 0.00 0.00 +0.094 S ATOM 12 O LIG 1 2.238 -2.322 3.112 0.00 0.00 -0.148 OA ATOM 13 O LIG 1 4.041 -3.587 1.898 0.00 0.00 -0.148 OA BRANCH 11 17 ATOM 14 C LIG 1 -0.418 -5.863 0.532 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.798 -5.786 -0.148 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.772 -4.878 0.268 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.531 -4.049 1.363 0.00 0.00 +0.127 A ATOM 18 C LIG 1 0.315 -4.126 2.042 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -0.659 -5.034 1.627 0.00 0.00 +0.001 A ENDBRANCH 11 17 ENDBRANCH 1 11 BRANCH 1 20 ATOM 20 S LIG 1 4.122 -0.691 0.258 0.00 0.00 +0.094 S ATOM 21 O LIG 1 3.990 0.548 1.003 0.00 0.00 -0.148 OA ATOM 22 O LIG 1 5.341 -1.470 0.362 0.00 0.00 -0.148 OA BRANCH 20 23 ATOM 23 C LIG 1 3.908 -0.248 -1.440 0.00 0.00 +0.127 A ATOM 24 C LIG 1 4.092 -1.204 -2.439 0.00 0.00 +0.020 A ATOM 25 C LIG 1 3.925 -0.854 -3.779 0.00 0.00 +0.001 A ATOM 26 C LIG 1 3.575 0.453 -4.120 0.00 0.00 +0.000 A ATOM 27 C LIG 1 3.391 1.409 -3.121 0.00 0.00 +0.001 A ATOM 28 C LIG 1 3.557 1.058 -1.781 0.00 0.00 +0.020 A ENDBRANCH 20 23 ENDBRANCH 1 20 TORSDOF 5 ENDMDL MODEL 5489 REMARK Name = DCSD006089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.091 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.026 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.077 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.077 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.026 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 4.887 -1.448 -0.261 0.00 0.00 +0.042 C ATOM 8 S LIG 1 6.095 -0.446 -0.537 0.00 0.00 +0.021 S ATOM 9 N LIG 1 4.003 -2.205 -0.067 0.00 0.00 -0.196 NA ENDBRANCH 1 9 BRANCH 4 10 ATOM 10 N LIG 1 -0.334 0.100 2.641 0.00 0.00 +0.081 N ATOM 11 O LIG 1 -0.353 0.070 3.895 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 -1.255 0.630 1.974 0.00 0.00 -0.576 OA ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 5490 REMARK Name = DCSD006090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.441 -3.623 0.255 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -3.184 -3.023 0.344 0.00 0.00 +0.037 A ATOM 3 C LIG 1 -2.083 -3.617 -0.272 0.00 0.00 +0.139 A ATOM 4 C LIG 1 -2.238 -4.811 -0.977 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -3.494 -5.411 -1.066 0.00 0.00 +0.059 A ATOM 6 C LIG 1 -4.596 -4.817 -0.450 0.00 0.00 +0.005 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.655 -6.655 -1.801 0.00 0.00 +0.282 C ATOM 8 O LIG 1 -4.534 -7.488 -1.527 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 -2.739 -6.883 -2.832 0.00 0.00 -0.089 N ATOM 10 H LIG 1 -2.027 -6.193 -3.043 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 N LIG 1 -2.811 -8.056 -3.560 0.00 0.00 +0.007 NA ATOM 12 H LIG 1 -3.129 -8.782 -2.920 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -1.855 -8.305 -3.813 0.00 0.00 +0.000 HD ENDBRANCH 9 11 ENDBRANCH 5 7 BRANCH 3 14 ATOM 14 O LIG 1 -0.849 -3.028 -0.185 0.00 0.00 -0.474 OA BRANCH 14 15 ATOM 15 C LIG 1 0.040 -3.238 -1.276 0.00 0.00 +0.223 C BRANCH 15 16 ATOM 16 C LIG 1 0.962 -2.041 -1.412 0.00 0.00 +0.120 C BRANCH 16 17 ATOM 17 N LIG 1 1.901 -2.268 -2.508 0.00 0.00 -0.265 NA ATOM 18 C LIG 1 1.261 -2.010 -3.805 0.00 0.00 +0.105 C ATOM 19 C LIG 1 2.263 -2.242 -4.933 0.00 0.00 +0.160 C ATOM 20 O LIG 1 3.404 -1.399 -4.764 0.00 0.00 -0.351 OA ATOM 21 C LIG 1 4.052 -1.665 -3.520 0.00 0.00 +0.160 C ATOM 22 C LIG 1 3.093 -1.420 -2.358 0.00 0.00 +0.105 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 3 14 TORSDOF 6 ENDMDL MODEL 5491 REMARK Name = DCSD006091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.441 -3.868 6.532 0.00 0.00 +0.139 A ATOM 2 C LIG 1 -3.185 -3.725 7.122 0.00 0.00 +0.038 A ATOM 3 C LIG 1 -2.229 -2.896 6.536 0.00 0.00 +0.020 A ATOM 4 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.077 A ATOM 5 C LIG 1 -3.785 -2.351 4.770 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -4.741 -3.181 5.356 0.00 0.00 +0.038 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.142 N ATOM 8 H LIG 1 -1.843 -0.896 3.910 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.276 -1.107 5.204 0.00 0.00 +0.425 C ATOM 10 O LIG 1 0.281 -1.554 6.199 0.00 0.00 -0.224 OA BRANCH 9 11 ATOM 11 O LIG 1 0.322 -0.235 4.331 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 1.664 0.143 4.639 0.00 0.00 +0.138 C ATOM 13 C LIG 1 1.674 0.836 6.001 0.00 0.00 +0.044 C ATOM 14 C LIG 1 2.134 1.101 3.546 0.00 0.00 +0.044 C ATOM 15 C LIG 1 2.531 -1.115 4.660 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 16 ATOM 16 O LIG 1 -5.373 -4.678 7.104 0.00 0.00 -0.475 OA BRANCH 16 17 ATOM 17 C LIG 1 -6.743 -4.326 6.914 0.00 0.00 +0.210 C BRANCH 17 18 ATOM 18 C LIG 1 -7.567 -4.798 8.108 0.00 0.00 +0.074 C BRANCH 18 23 ATOM 19 C LIG 1 -7.340 -2.368 11.010 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -6.357 -2.968 11.797 0.00 0.00 -0.011 A ATOM 21 C LIG 1 -5.766 -4.162 11.385 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -6.159 -4.757 10.186 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -7.142 -4.157 9.399 0.00 0.00 -0.018 A ATOM 24 C LIG 1 -7.732 -2.963 9.811 0.00 0.00 -0.004 A BRANCH 20 25 ATOM 25 C LIG 1 -5.936 -2.332 13.079 0.00 0.00 +0.136 C BRANCH 25 26 ATOM 26 C LIG 1 -4.786 -1.357 12.922 0.00 0.00 +0.322 C ATOM 27 O LIG 1 -4.260 -1.061 11.858 0.00 0.00 -0.250 OA BRANCH 26 28 ATOM 28 O LIG 1 -4.437 -0.868 14.150 0.00 0.00 -0.444 OA ATOM 29 C LIG 1 -3.358 0.072 14.155 0.00 0.00 +0.256 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 18 23 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 10 ENDMDL MODEL 5492 REMARK Name = DCSD006092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.516 0.308 -1.456 0.00 0.00 +0.242 C ATOM 2 C LIG 1 -0.269 -0.810 -0.774 0.00 0.00 +0.254 C ATOM 3 C LIG 1 -0.833 -0.350 0.573 0.00 0.00 +0.250 C ATOM 4 C LIG 1 0.244 0.343 1.405 0.00 0.00 +0.215 C ATOM 5 BR LIG 1 -0.579 1.128 3.002 0.00 0.00 -0.045 Br ATOM 6 O LIG 1 0.875 1.392 0.680 0.00 0.00 -0.337 OA ATOM 7 C LIG 1 1.526 0.917 -0.493 0.00 0.00 +0.191 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 1.196 -0.227 -2.586 0.00 0.00 -0.443 OA BRANCH 8 9 ATOM 9 C LIG 1 1.377 0.625 -3.632 0.00 0.00 +0.341 C ATOM 10 O LIG 1 1.011 1.789 -3.682 0.00 0.00 -0.245 OA BRANCH 9 14 ATOM 11 C LIG 1 3.442 -1.323 -6.829 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.676 -1.709 -5.509 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.003 -1.073 -4.466 0.00 0.00 +0.006 A ATOM 14 C LIG 1 2.094 -0.052 -4.742 0.00 0.00 +0.076 A ATOM 15 C LIG 1 1.859 0.335 -6.062 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.533 -0.301 -7.105 0.00 0.00 +0.000 A ENDBRANCH 9 14 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 O LIG 1 -1.360 -1.198 -1.611 0.00 0.00 -0.441 OA BRANCH 17 18 ATOM 18 C LIG 1 -1.096 -2.183 -2.508 0.00 0.00 +0.341 C ATOM 19 O LIG 1 -0.027 -2.755 -2.658 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 C LIG 1 -2.304 -2.491 -3.314 0.00 0.00 +0.076 A ATOM 21 C LIG 1 -3.243 -1.493 -3.573 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -4.378 -1.782 -4.330 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.575 -3.070 -4.827 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.636 -4.069 -4.569 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.501 -3.780 -3.812 0.00 0.00 +0.006 A ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 3 26 ATOM 26 O LIG 1 -1.316 -1.503 1.261 0.00 0.00 -0.442 OA BRANCH 26 27 ATOM 27 C LIG 1 -2.600 -1.859 0.993 0.00 0.00 +0.341 C ATOM 28 O LIG 1 -3.362 -1.287 0.229 0.00 0.00 -0.245 OA BRANCH 27 29 ATOM 29 C LIG 1 -2.979 -3.067 1.769 0.00 0.00 +0.076 A ATOM 30 C LIG 1 -2.392 -3.310 3.011 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -2.748 -4.445 3.740 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -3.691 -5.336 3.227 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.278 -5.092 1.986 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.922 -3.958 1.257 0.00 0.00 +0.006 A ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 9 ENDMDL MODEL 5493 REMARK Name = DCSD006093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.256 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.268 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.281 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.324 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.194 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.242 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.325 OA ATOM 8 C LIG 1 -0.988 1.395 3.074 0.00 0.00 +0.177 C ENDBRANCH 3 7 BRANCH 1 9 ATOM 9 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.441 OA BRANCH 9 10 ATOM 10 C LIG 1 3.247 0.384 0.751 0.00 0.00 +0.341 C ATOM 11 O LIG 1 3.757 -0.712 0.579 0.00 0.00 -0.245 OA BRANCH 10 15 ATOM 12 C LIG 1 5.259 3.631 2.670 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.954 3.796 2.204 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.298 2.737 1.578 0.00 0.00 +0.006 A ATOM 15 C LIG 1 3.946 1.512 1.418 0.00 0.00 +0.076 A ATOM 16 C LIG 1 5.250 1.347 1.883 0.00 0.00 +0.006 A ATOM 17 C LIG 1 5.907 2.406 2.510 0.00 0.00 +0.000 A ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 2 18 ATOM 18 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.440 OA BRANCH 18 19 ATOM 19 C LIG 1 0.678 -3.302 0.119 0.00 0.00 +0.341 C ATOM 20 O LIG 1 1.803 -3.389 0.586 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 C LIG 1 -0.011 -4.426 -0.563 0.00 0.00 +0.076 A ATOM 22 C LIG 1 -0.936 -4.167 -1.574 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -1.583 -5.223 -2.215 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -1.305 -6.539 -1.845 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -0.380 -6.798 -0.834 0.00 0.00 +0.000 A ATOM 26 C LIG 1 0.267 -5.742 -0.193 0.00 0.00 +0.006 A ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 2 18 BRANCH 5 27 ATOM 27 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.215 C BRANCH 27 28 ATOM 28 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 29 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 27 28 ENDBRANCH 5 27 BRANCH 6 30 ATOM 30 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.443 OA BRANCH 30 31 ATOM 31 C LIG 1 1.601 0.773 -3.189 0.00 0.00 +0.341 C ATOM 32 O LIG 1 1.497 -0.389 -3.551 0.00 0.00 -0.245 OA BRANCH 31 33 ATOM 33 C LIG 1 2.376 1.794 -3.940 0.00 0.00 +0.076 A ATOM 34 C LIG 1 2.982 2.849 -3.258 0.00 0.00 +0.006 A ATOM 35 C LIG 1 3.710 3.807 -3.963 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.832 3.711 -5.349 0.00 0.00 +0.000 A ATOM 37 C LIG 1 3.226 2.655 -6.030 0.00 0.00 +0.000 A ATOM 38 C LIG 1 2.498 1.697 -5.326 0.00 0.00 +0.006 A ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 6 30 TORSDOF 12 ENDMDL MODEL 5494 REMARK Name = DCSD006094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.036 -0.174 -9.273 0.00 0.00 +0.220 C ATOM 2 C LIG 1 -3.895 -1.503 -8.533 0.00 0.00 +0.241 C ATOM 3 C LIG 1 -2.431 -1.930 -8.432 0.00 0.00 +0.270 C ATOM 4 O LIG 1 -1.637 -0.894 -7.856 0.00 0.00 -0.326 OA ATOM 5 C LIG 1 -1.645 0.302 -8.637 0.00 0.00 +0.183 C ATOM 6 C LIG 1 -3.065 0.871 -8.721 0.00 0.00 +0.214 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -5.368 0.315 -9.111 0.00 0.00 -0.217 OA ATOM 8 H LIG 1 -5.955 -0.368 -9.469 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 O LIG 1 -4.437 -1.347 -7.222 0.00 0.00 -0.215 OA ATOM 10 H LIG 1 -4.334 -2.202 -6.779 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 6 11 ATOM 11 O LIG 1 -3.096 2.004 -9.586 0.00 0.00 -0.218 OA ATOM 12 H LIG 1 -2.822 1.691 -10.462 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 3 13 ATOM 13 O LIG 1 -1.969 -2.215 -9.745 0.00 0.00 -0.329 OA BRANCH 13 14 ATOM 14 C LIG 1 -0.809 -3.034 -9.725 0.00 0.00 +0.145 C BRANCH 14 15 ATOM 15 C LIG 1 -0.357 -3.284 -11.157 0.00 0.00 +0.032 C BRANCH 15 16 ATOM 16 C LIG 1 0.883 -4.175 -11.210 0.00 0.00 +0.003 C BRANCH 16 17 ATOM 17 C LIG 1 1.353 -4.386 -12.651 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 2.582 -5.292 -12.765 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 C LIG 1 3.008 -5.562 -14.210 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 4.191 -6.529 -14.266 0.00 0.00 +0.000 C ATOM 21 C LIG 1 4.596 -6.832 -15.700 0.00 0.00 +0.000 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 5 22 ATOM 22 C LIG 1 -0.672 1.276 -7.979 0.00 0.00 +0.214 C BRANCH 22 23 ATOM 23 O LIG 1 0.607 0.671 -7.931 0.00 0.00 -0.218 OA ATOM 24 H LIG 1 1.208 1.308 -7.509 0.00 0.00 +0.000 HD ENDBRANCH 22 23 ENDBRANCH 5 22 TORSDOF 13 ENDMDL MODEL 5495 REMARK Name = DCSD006095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.334 C ATOM 2 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.316 OA ATOM 3 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.163 C ATOM 4 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.036 C ATOM 5 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.239 C ATOM 6 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.257 C ATOM 7 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.281 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.432 OA BRANCH 8 9 ATOM 9 C LIG 1 -0.836 1.465 3.087 0.00 0.00 +0.264 C ATOM 10 N LIG 1 -2.123 1.562 3.001 0.00 0.00 -0.108 NA ATOM 11 H LIG 1 -2.450 1.125 2.133 0.00 0.00 +0.000 HD BRANCH 9 12 ATOM 12 C LIG 1 -0.006 1.995 4.230 0.00 0.00 +0.268 C ATOM 13 CL LIG 1 1.143 3.186 3.580 0.00 0.00 -0.073 Cl ATOM 14 CL LIG 1 0.858 0.631 4.973 0.00 0.00 -0.073 Cl ATOM 15 CL LIG 1 -1.037 2.776 5.451 0.00 0.00 -0.073 Cl ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 5 16 ATOM 16 O LIG 1 -0.300 -0.573 -2.098 0.00 0.00 -0.446 OA BRANCH 16 17 ATOM 17 C LIG 1 0.418 -0.897 -3.214 0.00 0.00 +0.318 C ATOM 18 O LIG 1 1.487 -0.409 -3.553 0.00 0.00 -0.250 OA ATOM 19 C LIG 1 -0.302 -1.961 -3.987 0.00 0.00 +0.121 C ENDBRANCH 16 17 ENDBRANCH 5 16 BRANCH 6 20 ATOM 20 O LIG 1 1.995 0.754 0.378 0.00 0.00 -0.444 OA BRANCH 20 21 ATOM 21 C LIG 1 3.160 1.096 -0.245 0.00 0.00 +0.318 C ATOM 22 O LIG 1 3.587 0.626 -1.291 0.00 0.00 -0.250 OA ATOM 23 C LIG 1 3.864 2.154 0.549 0.00 0.00 +0.121 C ENDBRANCH 20 21 ENDBRANCH 6 20 BRANCH 7 24 ATOM 24 O LIG 1 1.347 -1.444 1.798 0.00 0.00 -0.442 OA BRANCH 24 25 ATOM 25 C LIG 1 1.061 -2.631 2.409 0.00 0.00 +0.318 C ATOM 26 O LIG 1 0.114 -3.365 2.157 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 2.092 -2.921 3.457 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 9 ENDMDL MODEL 5496 REMARK Name = DCSD006096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.254 C ATOM 2 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.250 C ATOM 3 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.206 C ATOM 4 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.336 OA ATOM 5 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.203 C ATOM 6 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.243 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.771 -1.456 2.050 0.00 0.00 -0.441 OA BRANCH 7 8 ATOM 8 C LIG 1 0.955 -1.198 3.373 0.00 0.00 +0.341 C ATOM 9 O LIG 1 0.964 -0.095 3.897 0.00 0.00 -0.245 OA BRANCH 8 13 ATOM 10 C LIG 1 1.518 -4.833 5.551 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.922 -4.748 4.218 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.738 -3.562 3.508 0.00 0.00 +0.006 A ATOM 13 C LIG 1 1.151 -2.461 4.130 0.00 0.00 +0.076 A ATOM 14 C LIG 1 0.747 -2.545 5.462 0.00 0.00 +0.006 A ATOM 15 C LIG 1 0.931 -3.731 6.173 0.00 0.00 +0.000 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 16 ATOM 16 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.442 OA BRANCH 16 17 ATOM 17 C LIG 1 3.083 -1.885 -0.421 0.00 0.00 +0.341 C ATOM 18 O LIG 1 2.469 -2.869 -0.804 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 C LIG 1 4.560 -1.857 -0.267 0.00 0.00 +0.076 A ATOM 20 C LIG 1 5.257 -0.662 -0.446 0.00 0.00 +0.006 A ATOM 21 C LIG 1 6.644 -0.636 -0.300 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.334 -1.804 0.023 0.00 0.00 +0.000 A ATOM 23 C LIG 1 6.637 -2.999 0.202 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.250 -3.025 0.057 0.00 0.00 +0.006 A ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 3 25 ATOM 25 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.109 S BRANCH 25 26 ATOM 26 C LIG 1 0.682 1.655 -3.648 0.00 0.00 +0.050 C ATOM 27 C LIG 1 0.509 1.402 -5.141 0.00 0.00 +0.012 C ATOM 28 C LIG 1 1.656 2.798 -3.387 0.00 0.00 +0.012 C ENDBRANCH 25 26 ENDBRANCH 3 25 BRANCH 5 29 ATOM 29 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.242 C BRANCH 29 30 ATOM 30 O LIG 1 -3.028 2.317 1.115 0.00 0.00 -0.443 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.331 2.212 1.504 0.00 0.00 +0.341 C ATOM 32 O LIG 1 -5.173 1.490 0.993 0.00 0.00 -0.245 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.615 3.105 2.656 0.00 0.00 +0.076 A ATOM 34 C LIG 1 -3.904 4.295 2.807 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -4.170 5.134 3.889 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.148 4.783 4.820 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.859 3.592 4.669 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.593 2.753 3.587 0.00 0.00 +0.006 A ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 5 29 BRANCH 6 39 ATOM 39 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.443 OA BRANCH 39 40 ATOM 40 C LIG 1 -2.293 -0.364 3.050 0.00 0.00 +0.341 C ATOM 41 O LIG 1 -2.815 -1.350 2.554 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 C LIG 1 -2.640 0.149 4.400 0.00 0.00 +0.076 A ATOM 43 C LIG 1 -2.001 1.283 4.901 0.00 0.00 +0.006 A ATOM 44 C LIG 1 -2.327 1.764 6.169 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -3.292 1.112 6.935 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -3.932 -0.022 6.434 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -3.606 -0.503 5.166 0.00 0.00 +0.006 A ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 6 39 TORSDOF 15 ENDMDL MODEL 5497 REMARK Name = DCSD006097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.046 -0.867 0.531 0.00 0.00 +0.254 C ATOM 2 C LIG 1 1.227 0.505 -0.133 0.00 0.00 +0.250 C ATOM 3 C LIG 1 -0.033 1.352 0.035 0.00 0.00 +0.215 C ATOM 4 BR LIG 1 0.159 3.014 -0.989 0.00 0.00 -0.045 Br ATOM 5 O LIG 1 -1.181 0.671 -0.461 0.00 0.00 -0.336 OA ATOM 6 C LIG 1 -1.439 -0.562 0.220 0.00 0.00 +0.203 C ATOM 7 C LIG 1 -0.251 -1.526 0.060 0.00 0.00 +0.243 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 0.977 -0.717 1.950 0.00 0.00 -0.441 OA BRANCH 8 9 ATOM 9 C LIG 1 1.455 -1.760 2.678 0.00 0.00 +0.341 C ATOM 10 O LIG 1 1.928 -2.794 2.234 0.00 0.00 -0.245 OA BRANCH 9 14 ATOM 11 C LIG 1 1.083 -0.960 6.861 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.268 0.092 5.963 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.389 -0.169 4.598 0.00 0.00 +0.006 A ATOM 14 C LIG 1 1.326 -1.482 4.131 0.00 0.00 +0.076 A ATOM 15 C LIG 1 1.141 -2.534 5.029 0.00 0.00 +0.006 A ATOM 16 C LIG 1 1.020 -2.272 6.394 0.00 0.00 +0.000 A ENDBRANCH 9 14 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 O LIG 1 2.345 1.166 0.450 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 3.554 0.908 -0.118 0.00 0.00 +0.341 C ATOM 19 O LIG 1 3.758 0.170 -1.070 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 C LIG 1 4.632 1.653 0.579 0.00 0.00 +0.076 A ATOM 21 C LIG 1 4.509 1.950 1.937 0.00 0.00 +0.006 A ATOM 22 C LIG 1 5.522 2.651 2.592 0.00 0.00 +0.000 A ATOM 23 C LIG 1 6.657 3.054 1.890 0.00 0.00 +0.000 A ATOM 24 C LIG 1 6.780 2.758 0.532 0.00 0.00 +0.000 A ATOM 25 C LIG 1 5.768 2.057 -0.123 0.00 0.00 +0.006 A ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 6 26 ATOM 26 C LIG 1 -2.731 -1.134 -0.354 0.00 0.00 +0.242 C BRANCH 26 27 ATOM 27 O LIG 1 -3.028 -2.343 0.321 0.00 0.00 -0.443 OA BRANCH 27 28 ATOM 28 C LIG 1 -4.162 -2.992 -0.073 0.00 0.00 +0.341 C ATOM 29 O LIG 1 -4.929 -2.620 -0.948 0.00 0.00 -0.245 OA BRANCH 28 30 ATOM 30 C LIG 1 -4.360 -4.238 0.709 0.00 0.00 +0.076 A ATOM 31 C LIG 1 -3.440 -4.597 1.694 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -3.627 -5.768 2.428 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.734 -6.579 2.179 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.654 -6.220 1.194 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.467 -5.049 0.459 0.00 0.00 +0.006 A ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 6 26 BRANCH 7 36 ATOM 36 O LIG 1 -0.119 -1.901 -1.309 0.00 0.00 -0.443 OA BRANCH 36 37 ATOM 37 C LIG 1 0.372 -3.148 -1.539 0.00 0.00 +0.341 C ATOM 38 O LIG 1 0.704 -3.959 -0.688 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 C LIG 1 0.462 -3.415 -2.997 0.00 0.00 +0.076 A ATOM 40 C LIG 1 0.063 -2.438 -3.910 0.00 0.00 +0.006 A ATOM 41 C LIG 1 0.147 -2.689 -5.279 0.00 0.00 +0.000 A ATOM 42 C LIG 1 0.629 -3.915 -5.736 0.00 0.00 +0.000 A ATOM 43 C LIG 1 1.028 -4.892 -4.823 0.00 0.00 +0.000 A ATOM 44 C LIG 1 0.944 -4.641 -3.453 0.00 0.00 +0.006 A ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 13 ENDMDL MODEL 5498 REMARK Name = DCSD006098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.587 1.169 0.891 0.00 0.00 +0.243 C ATOM 2 C LIG 1 0.940 1.226 0.862 0.00 0.00 +0.242 C ATOM 3 C LIG 1 1.427 1.168 -0.590 0.00 0.00 +0.205 C ATOM 4 O LIG 1 0.971 -0.031 -1.215 0.00 0.00 -0.323 OA ATOM 5 C LIG 1 -0.453 -0.133 -1.290 0.00 0.00 +0.269 C ATOM 6 O LIG 1 -0.821 -1.467 -1.664 0.00 0.00 -0.300 OA ATOM 7 C LIG 1 -0.814 -2.189 -0.421 0.00 0.00 +0.262 C ATOM 8 O LIG 1 -0.842 -1.260 0.676 0.00 0.00 -0.320 OA ATOM 9 C LIG 1 -1.118 0.010 0.064 0.00 0.00 +0.218 C ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 0.420 -3.017 -0.342 0.00 0.00 +0.034 A ATOM 11 C LIG 1 0.992 -3.300 0.898 0.00 0.00 +0.001 A ATOM 12 C LIG 1 2.149 -4.075 0.973 0.00 0.00 -0.000 A ATOM 13 C LIG 1 2.735 -4.567 -0.194 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.163 -4.284 -1.434 0.00 0.00 -0.000 A ATOM 15 C LIG 1 1.006 -3.509 -1.508 0.00 0.00 +0.001 A ENDBRANCH 7 10 BRANCH 1 16 ATOM 16 O LIG 1 -1.140 2.386 0.403 0.00 0.00 -0.443 OA BRANCH 16 17 ATOM 17 C LIG 1 -2.334 2.756 0.940 0.00 0.00 +0.341 C ATOM 18 O LIG 1 -2.961 2.143 1.790 0.00 0.00 -0.245 OA BRANCH 17 22 ATOM 19 C LIG 1 -3.679 6.439 -0.762 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -2.469 5.881 -1.174 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -2.030 4.679 -0.619 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -2.801 4.035 0.349 0.00 0.00 +0.076 A ATOM 23 C LIG 1 -4.011 4.593 0.761 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -4.450 5.795 0.206 0.00 0.00 +0.000 A ENDBRANCH 17 22 ENDBRANCH 16 17 ENDBRANCH 1 16 BRANCH 2 25 ATOM 25 O LIG 1 1.347 2.443 1.479 0.00 0.00 -0.443 OA BRANCH 25 26 ATOM 26 C LIG 1 1.522 2.398 2.827 0.00 0.00 +0.341 C ATOM 27 O LIG 1 1.362 1.420 3.541 0.00 0.00 -0.245 OA BRANCH 26 28 ATOM 28 C LIG 1 1.943 3.724 3.345 0.00 0.00 +0.076 A ATOM 29 C LIG 1 1.531 4.889 2.698 0.00 0.00 +0.006 A ATOM 30 C LIG 1 1.927 6.135 3.185 0.00 0.00 +0.000 A ATOM 31 C LIG 1 2.734 6.216 4.319 0.00 0.00 +0.000 A ATOM 32 C LIG 1 3.146 5.051 4.967 0.00 0.00 +0.000 A ATOM 33 C LIG 1 2.750 3.805 4.480 0.00 0.00 +0.006 A ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 2 25 BRANCH 3 34 ATOM 34 C LIG 1 2.950 1.172 -0.688 0.00 0.00 +0.242 C BRANCH 34 35 ATOM 35 O LIG 1 3.435 2.368 -0.106 0.00 0.00 -0.443 OA BRANCH 35 36 ATOM 36 C LIG 1 4.671 2.302 0.468 0.00 0.00 +0.341 C ATOM 37 O LIG 1 5.382 1.310 0.519 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 C LIG 1 5.062 3.615 1.040 0.00 0.00 +0.076 A ATOM 39 C LIG 1 4.590 4.795 0.466 0.00 0.00 +0.006 A ATOM 40 C LIG 1 4.958 6.028 1.004 0.00 0.00 +0.000 A ATOM 41 C LIG 1 5.798 6.082 2.117 0.00 0.00 +0.000 A ATOM 42 C LIG 1 6.270 4.901 2.691 0.00 0.00 +0.000 A ATOM 43 C LIG 1 5.902 3.668 2.153 0.00 0.00 +0.006 A ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 3 34 TORSDOF 11 ENDMDL MODEL 5499 REMARK Name = DCSD006099 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.204 1.382 -0.265 0.00 0.00 +0.011 C ATOM 2 C LIG 1 1.162 0.760 -0.356 0.00 0.00 +0.207 C ATOM 3 C LIG 1 1.276 -0.588 0.378 0.00 0.00 +0.217 C ATOM 4 C LIG 1 0.015 -1.449 0.220 0.00 0.00 +0.190 C ATOM 5 C LIG 1 -1.251 -0.702 0.665 0.00 0.00 +0.068 C ATOM 6 C LIG 1 -1.272 0.728 0.211 0.00 0.00 +0.054 C ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 1.460 0.590 -1.740 0.00 0.00 -0.215 OA ATOM 8 H LIG 1 1.438 1.475 -2.137 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 3 9 ATOM 9 O LIG 1 1.502 -0.329 1.763 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 2.328 0.175 1.817 0.00 0.00 +0.000 HD ENDBRANCH 3 9 BRANCH 4 11 ATOM 11 O LIG 1 -0.142 -1.847 -1.140 0.00 0.00 -0.220 OA ATOM 12 H LIG 1 -0.920 -2.425 -1.169 0.00 0.00 +0.000 HD ENDBRANCH 4 11 BRANCH 6 13 ATOM 13 C LIG 1 -2.544 1.454 0.264 0.00 0.00 +0.337 C ATOM 14 O LIG 1 -2.848 2.341 -0.517 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 -3.278 0.971 1.298 0.00 0.00 -0.446 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.558 1.585 1.481 0.00 0.00 +0.209 C ATOM 17 C LIG 1 -5.248 0.941 2.665 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 13 TORSDOF 6 ENDMDL MODEL 5500 REMARK Name = DCSD006100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.550 5.075 1.488 0.00 0.00 +0.256 C ATOM 2 C LIG 1 -0.836 4.687 0.194 0.00 0.00 +0.268 C ATOM 3 C LIG 1 -0.980 3.192 -0.092 0.00 0.00 +0.281 C ATOM 4 O LIG 1 -2.352 2.803 -0.084 0.00 0.00 -0.323 OA ATOM 5 C LIG 1 -2.977 3.022 1.182 0.00 0.00 +0.205 C ATOM 6 C LIG 1 -2.973 4.516 1.523 0.00 0.00 +0.243 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -0.270 2.483 0.923 0.00 0.00 -0.324 OA BRANCH 7 8 ATOM 8 C LIG 1 0.250 1.252 0.427 0.00 0.00 +0.192 C ATOM 9 C LIG 1 0.310 0.241 1.573 0.00 0.00 +0.192 C ATOM 10 O LIG 1 0.910 -0.975 1.122 0.00 0.00 -0.322 OA ATOM 11 C LIG 1 2.281 -0.820 0.715 0.00 0.00 +0.313 C ATOM 12 O LIG 1 2.698 -2.004 0.298 0.00 0.00 -0.186 OA ATOM 13 C LIG 1 2.342 0.159 -0.483 0.00 0.00 +0.270 C ATOM 14 C LIG 1 1.643 1.484 -0.157 0.00 0.00 +0.243 C BRANCH 14 15 ATOM 15 O LIG 1 1.530 2.234 -1.369 0.00 0.00 -0.443 OA BRANCH 15 16 ATOM 16 C LIG 1 2.169 3.432 -1.383 0.00 0.00 +0.341 C ATOM 17 O LIG 1 2.818 3.916 -0.469 0.00 0.00 -0.245 OA BRANCH 16 18 ATOM 18 C LIG 1 1.976 4.108 -2.691 0.00 0.00 +0.076 A ATOM 19 C LIG 1 1.220 3.493 -3.689 0.00 0.00 +0.006 A ATOM 20 C LIG 1 1.038 4.128 -4.917 0.00 0.00 +0.000 A ATOM 21 C LIG 1 1.611 5.378 -5.148 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.367 5.994 -4.150 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.549 5.359 -2.921 0.00 0.00 +0.006 A ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 BRANCH 9 24 ATOM 24 C LIG 1 -1.082 -0.102 2.095 0.00 0.00 +0.241 C BRANCH 24 25 ATOM 25 O LIG 1 -1.841 -0.648 1.032 0.00 0.00 -0.443 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.121 -1.012 1.328 0.00 0.00 +0.341 C ATOM 27 O LIG 1 -3.658 -0.908 2.420 0.00 0.00 -0.245 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.806 -1.568 0.134 0.00 0.00 +0.076 A ATOM 29 C LIG 1 -3.127 -1.656 -1.082 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -3.770 -2.178 -2.204 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.093 -2.612 -2.111 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.771 -2.525 -0.895 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.128 -2.003 0.227 0.00 0.00 +0.006 A ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 9 24 BRANCH 13 34 ATOM 34 O LIG 1 3.709 0.445 -0.796 0.00 0.00 -0.440 OA BRANCH 34 35 ATOM 35 C LIG 1 3.965 0.756 -2.092 0.00 0.00 +0.341 C ATOM 36 O LIG 1 3.147 0.814 -2.997 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 C LIG 1 5.412 1.028 -2.284 0.00 0.00 +0.076 A ATOM 38 C LIG 1 6.355 0.387 -1.480 0.00 0.00 +0.006 A ATOM 39 C LIG 1 7.714 0.642 -1.660 0.00 0.00 +0.000 A ATOM 40 C LIG 1 8.131 1.538 -2.645 0.00 0.00 +0.000 A ATOM 41 C LIG 1 7.188 2.179 -3.449 0.00 0.00 +0.000 A ATOM 42 C LIG 1 5.829 1.924 -3.269 0.00 0.00 +0.006 A ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 13 34 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 43 ATOM 43 O LIG 1 -0.827 4.545 2.600 0.00 0.00 -0.441 OA BRANCH 43 44 ATOM 44 C LIG 1 0.139 5.351 3.116 0.00 0.00 +0.341 C ATOM 45 O LIG 1 0.436 6.466 2.719 0.00 0.00 -0.245 OA BRANCH 44 49 ATOM 46 C LIG 1 2.081 3.439 6.409 0.00 0.00 +0.000 A ATOM 47 C LIG 1 1.052 2.785 5.731 0.00 0.00 +0.000 A ATOM 48 C LIG 1 0.418 3.409 4.657 0.00 0.00 +0.006 A ATOM 49 C LIG 1 0.813 4.687 4.260 0.00 0.00 +0.076 A ATOM 50 C LIG 1 1.842 5.341 4.938 0.00 0.00 +0.006 A ATOM 51 C LIG 1 2.476 4.717 6.012 0.00 0.00 +0.000 A ENDBRANCH 44 49 ENDBRANCH 43 44 ENDBRANCH 1 43 BRANCH 5 52 ATOM 52 C LIG 1 -4.391 2.457 1.089 0.00 0.00 +0.242 C BRANCH 52 53 ATOM 53 O LIG 1 -4.858 2.195 2.400 0.00 0.00 -0.443 OA BRANCH 53 54 ATOM 54 C LIG 1 -6.118 1.681 2.501 0.00 0.00 +0.341 C ATOM 55 O LIG 1 -6.864 1.432 1.567 0.00 0.00 -0.245 OA BRANCH 54 56 ATOM 56 C LIG 1 -6.488 1.454 3.921 0.00 0.00 +0.076 A ATOM 57 C LIG 1 -5.582 1.763 4.935 0.00 0.00 +0.006 A ATOM 58 C LIG 1 -5.929 1.550 6.269 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -7.182 1.028 6.589 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -8.088 0.719 5.574 0.00 0.00 +0.000 A ATOM 61 C LIG 1 -7.741 0.932 4.240 0.00 0.00 +0.006 A ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 5 52 BRANCH 2 62 ATOM 62 O LIG 1 -1.410 5.435 -0.877 0.00 0.00 -0.440 OA BRANCH 62 63 ATOM 63 C LIG 1 -0.851 6.651 -1.117 0.00 0.00 +0.341 C ATOM 64 O LIG 1 0.082 7.149 -0.506 0.00 0.00 -0.245 OA BRANCH 63 65 ATOM 65 C LIG 1 -1.536 7.325 -2.249 0.00 0.00 +0.076 A ATOM 66 C LIG 1 -2.886 7.074 -2.497 0.00 0.00 +0.006 A ATOM 67 C LIG 1 -3.529 7.708 -3.560 0.00 0.00 +0.000 A ATOM 68 C LIG 1 -2.822 8.592 -4.375 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -1.473 8.843 -4.127 0.00 0.00 +0.000 A ATOM 70 C LIG 1 -0.830 8.210 -3.064 0.00 0.00 +0.006 A ENDBRANCH 63 65 ENDBRANCH 62 63 ENDBRANCH 2 62 BRANCH 6 71 ATOM 71 O LIG 1 -3.499 4.729 2.831 0.00 0.00 -0.443 OA BRANCH 71 72 ATOM 72 C LIG 1 -4.110 5.927 3.038 0.00 0.00 +0.341 C ATOM 73 O LIG 1 -4.243 6.818 2.214 0.00 0.00 -0.245 OA BRANCH 72 74 ATOM 74 C LIG 1 -4.611 6.024 4.432 0.00 0.00 +0.076 A ATOM 75 C LIG 1 -3.951 5.349 5.459 0.00 0.00 +0.006 A ATOM 76 C LIG 1 -4.422 5.441 6.769 0.00 0.00 +0.000 A ATOM 77 C LIG 1 -5.553 6.207 7.051 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -6.213 6.882 6.024 0.00 0.00 +0.000 A ATOM 79 C LIG 1 -5.742 6.790 4.715 0.00 0.00 +0.006 A ENDBRANCH 72 74 ENDBRANCH 71 72 ENDBRANCH 6 71 TORSDOF 25 ENDMDL MODEL 5501 REMARK Name = DCSD006101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.296 0.199 -0.396 0.00 0.00 +0.217 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.345 1.046 -1.341 0.00 0.00 -0.217 OA ATOM 3 H LIG 1 -0.259 0.614 -2.206 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.442 -1.160 -0.272 0.00 0.00 +0.205 C BRANCH 4 5 ATOM 5 O LIG 1 -0.294 -1.911 -1.477 0.00 0.00 -0.218 OA ATOM 6 H LIG 1 -0.772 -2.743 -1.342 0.00 0.00 +0.000 HD ENDBRANCH 4 5 BRANCH 4 7 ATOM 7 C LIG 1 -1.934 -1.049 0.132 0.00 0.00 +0.128 C BRANCH 7 8 ATOM 8 S LIG 1 -3.039 -0.617 -1.278 0.00 0.00 -0.128 S BRANCH 8 10 ATOM 9 C LIG 1 -5.574 0.424 -1.310 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -4.476 -0.012 -0.358 0.00 0.00 +0.059 C ENDBRANCH 8 10 ENDBRANCH 7 8 BRANCH 7 11 ATOM 11 S LIG 1 -2.518 -2.641 0.860 0.00 0.00 -0.128 S BRANCH 11 12 ATOM 12 C LIG 1 -1.832 -2.479 2.527 0.00 0.00 +0.059 C ATOM 13 C LIG 1 -2.177 -3.695 3.366 0.00 0.00 +0.013 C ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 4 7 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C LIG 1 1.779 0.041 -0.792 0.00 0.00 +0.217 C BRANCH 14 15 ATOM 15 O LIG 1 2.425 -0.801 0.163 0.00 0.00 -0.217 OA ATOM 16 H LIG 1 2.406 -0.323 1.006 0.00 0.00 +0.000 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 2.538 1.376 -0.900 0.00 0.00 +0.217 C BRANCH 17 18 ATOM 18 O LIG 1 3.899 1.066 -1.225 0.00 0.00 -0.217 OA ATOM 19 H LIG 1 3.868 0.543 -2.039 0.00 0.00 +0.000 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 2.535 2.204 0.383 0.00 0.00 +0.217 C BRANCH 20 21 ATOM 21 O LIG 1 3.238 3.420 0.143 0.00 0.00 -0.217 OA ATOM 22 H LIG 1 3.217 3.920 0.974 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 1 14 TORSDOF 14 ENDMDL MODEL 5502 REMARK Name = DCSD006102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.740 0.555 -1.138 0.00 0.00 +0.200 C ATOM 2 O LIG 1 -0.668 0.792 -1.118 0.00 0.00 -0.339 OA ATOM 3 C LIG 1 -1.160 1.162 0.176 0.00 0.00 +0.182 C ATOM 4 C LIG 1 -0.918 0.021 1.169 0.00 0.00 +0.214 C ATOM 5 C LIG 1 0.572 -0.318 1.216 0.00 0.00 +0.218 C ATOM 6 C LIG 1 1.125 -0.588 -0.186 0.00 0.00 +0.222 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -1.337 0.414 2.478 0.00 0.00 -0.218 OA ATOM 8 H LIG 1 -0.806 1.189 2.712 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 0.771 -1.456 2.050 0.00 0.00 -0.217 OA ATOM 10 H LIG 1 0.262 -2.180 1.655 0.00 0.00 +0.000 HD ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 2.545 -0.685 -0.080 0.00 0.00 -0.217 OA ATOM 12 H LIG 1 2.852 0.164 0.270 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 S LIG 1 1.275 0.153 -2.840 0.00 0.00 -0.083 S BRANCH 13 17 ATOM 14 C LIG 1 -0.152 3.914 -4.976 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -0.648 2.666 -5.355 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -0.211 1.514 -4.701 0.00 0.00 +0.006 A ATOM 17 C LIG 1 0.721 1.610 -3.667 0.00 0.00 +0.028 A ATOM 18 C LIG 1 1.216 2.858 -3.288 0.00 0.00 +0.006 A ATOM 19 C LIG 1 0.779 4.010 -3.943 0.00 0.00 +0.001 A ENDBRANCH 13 17 ENDBRANCH 1 13 BRANCH 3 20 ATOM 20 C LIG 1 -2.635 1.511 0.019 0.00 0.00 +0.214 C BRANCH 20 21 ATOM 21 O LIG 1 -2.751 2.577 -0.906 0.00 0.00 -0.218 OA ATOM 22 H LIG 1 -3.698 2.781 -0.989 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 7 ENDMDL MODEL 5503 REMARK Name = DCSD006103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.367 -0.729 0.837 0.00 0.00 +0.243 C ATOM 2 C LIG 1 -1.843 -0.163 -0.499 0.00 0.00 +0.238 C ATOM 3 C LIG 1 -1.448 1.314 -0.603 0.00 0.00 +0.162 C ATOM 4 O LIG 1 -0.032 1.452 -0.489 0.00 0.00 -0.327 OA ATOM 5 C LIG 1 0.490 1.005 0.763 0.00 0.00 +0.271 C ATOM 6 O LIG 1 1.917 0.909 0.692 0.00 0.00 -0.285 OA ATOM 7 C LIG 1 2.148 -0.380 0.091 0.00 0.00 +0.298 C ATOM 8 O LIG 1 0.957 -1.180 0.210 0.00 0.00 -0.306 OA ATOM 9 C LIG 1 2.463 -0.174 -1.382 0.00 0.00 +0.096 C ATOM 10 C LIG 1 -1.852 1.927 -1.940 0.00 0.00 +0.036 C ATOM 11 C LIG 1 0.101 -0.425 1.081 0.00 0.00 +0.220 C ENDROOT BRANCH 7 12 ATOM 12 O LIG 1 3.261 -1.037 0.689 0.00 0.00 -0.310 OA ATOM 13 C LIG 1 3.045 -1.268 2.074 0.00 0.00 +0.179 C ENDBRANCH 7 12 BRANCH 1 14 ATOM 14 O LIG 1 -2.141 -0.197 1.907 0.00 0.00 -0.446 OA BRANCH 14 15 ATOM 15 C LIG 1 -3.272 -0.895 2.226 0.00 0.00 +0.318 C ATOM 16 O LIG 1 -3.667 -1.917 1.681 0.00 0.00 -0.250 OA ATOM 17 C LIG 1 -3.980 -0.222 3.363 0.00 0.00 +0.121 C ENDBRANCH 14 15 ENDBRANCH 1 14 BRANCH 2 18 ATOM 18 O LIG 1 -1.231 -0.918 -1.541 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 -1.909 -2.035 -1.939 0.00 0.00 +0.318 C ATOM 20 O LIG 1 -2.974 -2.433 -1.486 0.00 0.00 -0.250 OA ATOM 21 C LIG 1 -1.153 -2.725 -3.034 0.00 0.00 +0.121 C ENDBRANCH 18 19 ENDBRANCH 2 18 TORSDOF 5 ENDMDL MODEL 5504 REMARK Name = DCSD006104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.020 0.015 -1.428 0.00 0.00 +0.242 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.758 0.471 -0.004 0.00 0.00 +0.194 C ATOM 3 O LIG 1 1.422 -0.670 0.808 0.00 0.00 -0.325 OA ATOM 4 C LIG 1 0.017 -0.628 1.104 0.00 0.00 +0.268 C ATOM 5 O LIG 1 -0.689 -1.767 0.624 0.00 0.00 -0.308 OA ATOM 6 C LIG 1 -1.253 -1.378 -0.634 0.00 0.00 +0.190 C ATOM 7 O LIG 1 -0.981 0.005 -0.891 0.00 0.00 -0.329 OA ATOM 8 C LIG 1 -2.761 -1.588 -0.575 0.00 0.00 +0.061 C ATOM 9 C LIG 1 -0.625 -2.214 -1.742 0.00 0.00 +0.061 C ATOM 10 C LIG 1 -0.566 0.549 0.361 0.00 0.00 +0.206 C ATOM 11 C LIG 1 0.616 1.468 0.179 0.00 0.00 +0.215 C BRANCH 11 12 ATOM 12 O LIG 1 0.772 2.240 1.363 0.00 0.00 -0.218 OA ATOM 13 H LIG 1 1.536 2.821 1.221 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 2.861 -1.256 -1.464 0.00 0.00 +0.255 C BRANCH 14 15 ATOM 15 O LIG 1 4.100 -1.013 -0.805 0.00 0.00 -0.441 OA BRANCH 15 16 ATOM 16 C LIG 1 4.965 -2.062 -0.756 0.00 0.00 +0.341 C ATOM 17 O LIG 1 4.772 -3.175 -1.220 0.00 0.00 -0.245 OA BRANCH 16 21 ATOM 18 C LIG 1 8.555 -0.965 1.289 0.00 0.00 +0.000 A ATOM 19 C LIG 1 7.532 -0.031 1.126 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.360 -0.389 0.459 0.00 0.00 +0.006 A ATOM 21 C LIG 1 6.212 -1.681 -0.045 0.00 0.00 +0.076 A ATOM 22 C LIG 1 7.234 -2.615 0.118 0.00 0.00 +0.006 A ATOM 23 C LIG 1 8.406 -2.258 0.786 0.00 0.00 +0.000 A ENDBRANCH 16 21 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 BRANCH 1 24 ATOM 24 O LIG 1 2.732 1.041 -2.120 0.00 0.00 -0.443 OA BRANCH 24 25 ATOM 25 C LIG 1 2.507 1.117 -3.458 0.00 0.00 +0.341 C ATOM 26 O LIG 1 1.763 0.399 -4.107 0.00 0.00 -0.245 OA BRANCH 25 27 ATOM 27 C LIG 1 3.304 2.217 -4.058 0.00 0.00 +0.076 A ATOM 28 C LIG 1 4.529 2.578 -3.496 0.00 0.00 +0.006 A ATOM 29 C LIG 1 5.278 3.611 -4.060 0.00 0.00 +0.000 A ATOM 30 C LIG 1 4.802 4.284 -5.185 0.00 0.00 +0.000 A ATOM 31 C LIG 1 3.577 3.923 -5.747 0.00 0.00 +0.000 A ATOM 32 C LIG 1 2.828 2.890 -5.184 0.00 0.00 +0.006 A ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 9 ENDMDL MODEL 5505 REMARK Name = DCSD006105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.919 0.640 -3.918 0.00 0.00 +0.223 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.375 2.004 -3.826 0.00 0.00 -0.118 NA ATOM 3 H1 LIG 1 1.771 2.442 -4.641 0.00 0.00 +0.000 HD ATOM 4 H2 LIG 1 1.110 2.555 -3.027 0.00 0.00 +0.000 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.797 -0.015 -2.549 0.00 0.00 +0.337 C ATOM 6 O LIG 1 1.141 0.547 -1.514 0.00 0.00 -0.248 OA BRANCH 5 7 ATOM 7 O LIG 1 0.280 -1.273 -2.624 0.00 0.00 -0.443 OA ATOM 8 C LIG 1 0.141 -1.964 -1.378 0.00 0.00 +0.256 C ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 1 9 ATOM 9 C LIG 1 1.821 -0.174 -4.839 0.00 0.00 +0.212 C BRANCH 9 10 ATOM 10 O LIG 1 1.098 -1.269 -5.391 0.00 0.00 -0.218 OA ATOM 11 H LIG 1 1.716 -1.749 -5.965 0.00 0.00 +0.000 HD ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 5506 REMARK Name = DCSD006106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.654 -2.279 2.332 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -4.858 -1.633 3.465 0.00 0.00 +0.000 C ATOM 3 C LIG 1 -3.522 -1.034 2.993 0.00 0.00 +0.000 C ATOM 4 C LIG 1 -3.651 -0.065 1.784 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -4.437 1.201 2.216 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -2.240 0.433 1.252 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -1.610 -0.549 0.237 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -0.205 -0.128 -0.256 0.00 0.00 +0.000 C ATOM 9 C LIG 1 0.777 0.255 0.875 0.00 0.00 +0.000 C ATOM 10 C LIG 1 1.240 -0.980 1.662 0.00 0.00 +0.000 C ATOM 11 C LIG 1 1.925 0.973 0.106 0.00 0.00 +0.000 C ATOM 12 C LIG 1 1.227 1.685 -1.052 0.00 0.00 +0.000 C ATOM 13 O LIG 1 1.972 1.455 -2.243 0.00 0.00 +0.000 OA ATOM 14 C LIG 1 3.259 0.875 -1.922 0.00 0.00 +0.000 C ATOM 15 O LIG 1 3.573 -0.026 -2.989 0.00 0.00 +0.000 OA ATOM 16 C LIG 1 4.922 -0.465 -3.079 0.00 0.00 +0.000 C ATOM 17 C LIG 1 5.885 0.711 -3.213 0.00 0.00 +0.000 C ATOM 18 C LIG 1 7.329 0.232 -3.321 0.00 0.00 +0.000 C ATOM 19 C LIG 1 5.708 1.666 -2.034 0.00 0.00 +0.000 C ATOM 20 C LIG 1 4.244 2.058 -1.874 0.00 0.00 +0.000 C ATOM 21 C LIG 1 2.993 0.120 -0.598 0.00 0.00 +0.000 C ATOM 22 C LIG 1 4.197 -0.116 0.312 0.00 0.00 +0.000 C ATOM 23 C LIG 1 0.104 1.262 1.845 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -0.175 1.094 -1.191 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -2.565 -0.765 -0.948 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -3.953 -1.095 -0.511 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -1.243 0.778 2.379 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -4.444 -0.817 0.708 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -5.797 -1.358 1.118 0.00 0.00 +0.000 C ENDROOT BRANCH 1 30 ATOM 30 O LIG 1 -6.960 -2.625 2.796 0.00 0.00 +0.000 OA BRANCH 30 31 ATOM 31 SI LIG 1 -7.819 -3.822 2.020 0.00 0.00 +0.000 Si BRANCH 31 35 ATOM 32 C LIG 1 -7.108 -3.333 -2.569 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -8.248 -2.788 -1.978 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.461 -2.934 -0.607 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.533 -3.625 0.172 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.393 -4.169 -0.419 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.180 -4.023 -1.790 0.00 0.00 +0.000 A ENDBRANCH 31 35 BRANCH 31 38 ATOM 38 C LIG 1 -6.972 -5.464 2.390 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.917 -5.514 3.301 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.290 -6.730 3.576 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.718 -7.895 2.938 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.772 -7.844 2.027 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.400 -6.629 1.753 0.00 0.00 +0.000 A ENDBRANCH 31 38 BRANCH 31 44 ATOM 44 C LIG 1 -9.615 -3.867 2.493 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -10.125 -2.438 2.783 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -9.812 -4.731 3.759 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -10.454 -4.470 1.344 0.00 0.00 +0.000 C ENDBRANCH 31 44 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 5 ENDMDL MODEL 5507 REMARK Name = DCSD006109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.877 -1.014 -0.191 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.620 -1.167 -0.522 0.00 0.00 +0.204 C ATOM 3 C LIG 1 1.446 0.097 -0.146 0.00 0.00 +0.299 C ATOM 4 O LIG 1 0.781 0.765 0.938 0.00 0.00 -0.324 OA ATOM 5 C LIG 1 -0.447 1.395 0.541 0.00 0.00 +0.177 C ATOM 6 O LIG 1 2.626 -0.305 0.292 0.00 0.00 -0.187 OA ATOM 7 C LIG 1 -1.341 0.442 -0.278 0.00 0.00 +0.175 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 -1.124 -1.505 1.126 0.00 0.00 -0.346 OA BRANCH 8 9 ATOM 9 C LIG 1 -2.483 -1.877 1.288 0.00 0.00 +0.169 C BRANCH 9 13 ATOM 10 C LIG 1 -3.070 -3.328 5.283 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -3.237 -1.972 5.002 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -3.046 -1.500 3.703 0.00 0.00 -0.002 A ATOM 13 C LIG 1 -2.688 -2.385 2.685 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.521 -3.741 2.967 0.00 0.00 -0.002 A ATOM 15 C LIG 1 -2.712 -4.212 4.266 0.00 0.00 -0.000 A ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 16 ATOM 16 O LIG 1 0.750 -1.393 -1.929 0.00 0.00 -0.344 OA BRANCH 16 17 ATOM 17 C LIG 1 0.482 -2.745 -2.258 0.00 0.00 +0.169 C BRANCH 17 18 ATOM 18 C LIG 1 0.148 -2.837 -3.719 0.00 0.00 +0.007 A ATOM 19 C LIG 1 1.162 -3.050 -4.653 0.00 0.00 -0.002 A ATOM 20 C LIG 1 0.853 -3.135 -6.010 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -0.470 -3.008 -6.434 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.484 -2.796 -5.499 0.00 0.00 -0.000 A ATOM 23 C LIG 1 -1.175 -2.710 -4.142 0.00 0.00 -0.002 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 5 24 ATOM 24 C LIG 1 -1.137 1.851 1.822 0.00 0.00 +0.175 C BRANCH 24 25 ATOM 25 O LIG 1 -2.324 2.539 1.474 0.00 0.00 -0.346 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.025 2.997 2.625 0.00 0.00 +0.169 C BRANCH 26 27 ATOM 27 C LIG 1 -4.269 3.714 2.188 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -5.460 3.007 2.025 0.00 0.00 -0.002 A ATOM 29 C LIG 1 -6.616 3.674 1.619 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -6.581 5.046 1.375 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.390 5.753 1.538 0.00 0.00 -0.000 A ATOM 32 C LIG 1 -4.234 5.087 1.944 0.00 0.00 -0.002 A ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 5 24 BRANCH 7 33 ATOM 33 O LIG 1 -1.298 0.833 -1.653 0.00 0.00 -0.346 OA BRANCH 33 34 ATOM 34 C LIG 1 -2.117 1.968 -1.894 0.00 0.00 +0.169 C BRANCH 34 35 ATOM 35 C LIG 1 -2.034 2.332 -3.348 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -2.933 1.775 -4.258 0.00 0.00 -0.002 A ATOM 37 C LIG 1 -2.856 2.112 -5.609 0.00 0.00 -0.000 A ATOM 38 C LIG 1 -1.881 3.007 -6.050 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -0.983 3.564 -5.140 0.00 0.00 -0.000 A ATOM 40 C LIG 1 -1.059 3.227 -3.789 0.00 0.00 -0.002 A ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 7 33 TORSDOF 13 ENDMDL MODEL 5508 REMARK Name = DCSD006112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.220 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.241 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.270 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.326 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.183 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.214 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 8 H LIG 1 2.651 -1.555 -0.348 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.215 OA ATOM 10 H LIG 1 -0.602 -2.679 0.827 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 3 11 ATOM 11 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.326 OA ATOM 12 C LIG 1 -0.988 1.395 3.074 0.00 0.00 +0.177 C ENDBRANCH 3 11 BRANCH 6 13 ATOM 13 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 14 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 6 13 BRANCH 5 15 ATOM 15 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.214 C BRANCH 15 16 ATOM 16 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 17 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 6 ENDMDL MODEL 5509 REMARK Name = DCSD006113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.016 0.476 0.728 0.00 0.00 +0.246 C ATOM 2 C LIG 1 2.482 1.782 1.366 0.00 0.00 +0.206 C ATOM 3 O LIG 1 1.319 2.618 1.517 0.00 0.00 -0.312 OA ATOM 4 C LIG 1 0.167 1.934 1.004 0.00 0.00 +0.335 C ATOM 5 C LIG 1 0.694 0.843 0.087 0.00 0.00 +0.281 C ENDROOT BRANCH 1 6 ATOM 6 O LIG 1 1.771 -0.488 1.750 0.00 0.00 -0.443 OA BRANCH 6 7 ATOM 7 C LIG 1 1.894 -1.791 1.380 0.00 0.00 +0.341 C ATOM 8 O LIG 1 2.191 -2.199 0.268 0.00 0.00 -0.245 OA BRANCH 7 12 ATOM 9 C LIG 1 1.086 -4.377 4.686 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.459 -3.134 4.604 0.00 0.00 +0.000 A ATOM 11 C LIG 1 0.722 -2.290 3.525 0.00 0.00 +0.006 A ATOM 12 C LIG 1 1.613 -2.689 2.529 0.00 0.00 +0.076 A ATOM 13 C LIG 1 2.240 -3.932 2.611 0.00 0.00 +0.006 A ATOM 14 C LIG 1 1.977 -4.776 3.690 0.00 0.00 +0.000 A ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 4 15 ATOM 15 O LIG 1 -0.578 1.343 2.062 0.00 0.00 -0.421 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.882 1.046 1.778 0.00 0.00 +0.319 C ATOM 17 O LIG 1 -2.450 1.242 0.712 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 -2.538 0.433 2.978 0.00 0.00 +0.121 C ENDBRANCH 15 16 ENDBRANCH 4 15 BRANCH 2 19 ATOM 19 C LIG 1 3.489 2.539 0.511 0.00 0.00 +0.242 C BRANCH 19 20 ATOM 20 O LIG 1 4.630 1.720 0.324 0.00 0.00 -0.443 OA BRANCH 20 21 ATOM 21 C LIG 1 5.637 2.253 -0.426 0.00 0.00 +0.341 C ATOM 22 O LIG 1 5.635 3.360 -0.942 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 C LIG 1 6.769 1.300 -0.548 0.00 0.00 +0.076 A ATOM 24 C LIG 1 6.699 0.051 0.070 0.00 0.00 +0.006 A ATOM 25 C LIG 1 7.763 -0.844 -0.045 0.00 0.00 +0.000 A ATOM 26 C LIG 1 8.896 -0.490 -0.776 0.00 0.00 +0.000 A ATOM 27 C LIG 1 8.966 0.758 -1.394 0.00 0.00 +0.000 A ATOM 28 C LIG 1 7.903 1.653 -1.280 0.00 0.00 +0.006 A ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 2 19 BRANCH 5 29 ATOM 29 O LIG 1 0.917 1.395 -1.204 0.00 0.00 -0.439 OA BRANCH 29 30 ATOM 30 C LIG 1 0.837 0.526 -2.249 0.00 0.00 +0.341 C ATOM 31 O LIG 1 0.595 -0.668 -2.171 0.00 0.00 -0.245 OA BRANCH 30 32 ATOM 32 C LIG 1 1.090 1.224 -3.535 0.00 0.00 +0.076 A ATOM 33 C LIG 1 1.361 2.592 -3.545 0.00 0.00 +0.006 A ATOM 34 C LIG 1 1.598 3.248 -4.753 0.00 0.00 +0.000 A ATOM 35 C LIG 1 1.565 2.535 -5.951 0.00 0.00 +0.000 A ATOM 36 C LIG 1 1.294 1.167 -5.942 0.00 0.00 +0.000 A ATOM 37 C LIG 1 1.057 0.511 -4.734 0.00 0.00 +0.006 A ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 12 ENDMDL MODEL 5510 REMARK Name = DCSD006114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.234 1.214 -0.774 0.00 0.00 +0.209 C ATOM 2 C LIG 1 -0.969 1.204 0.573 0.00 0.00 +0.314 C ATOM 3 O LIG 1 -1.451 -0.109 0.874 0.00 0.00 -0.314 OA ATOM 4 C LIG 1 -0.409 -1.085 0.970 0.00 0.00 +0.206 C ATOM 5 C LIG 1 0.354 -1.196 -0.355 0.00 0.00 +0.241 C ATOM 6 C LIG 1 0.882 0.167 -0.816 0.00 0.00 +0.237 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 0.375 3.016 -2.375 0.00 0.00 +0.242 C ATOM 8 O LIG 1 0.068 2.422 -3.402 0.00 0.00 -0.273 OA ATOM 9 N LIG 1 0.271 2.532 -1.085 0.00 0.00 -0.197 N ATOM 10 H LIG 1 0.563 3.131 -0.319 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 0.921 4.403 -2.462 0.00 0.00 +0.096 C ENDBRANCH 1 9 BRANCH 2 12 ATOM 12 O LIG 1 -2.025 2.163 0.563 0.00 0.00 -0.422 OA BRANCH 12 13 ATOM 13 C LIG 1 -2.741 2.264 1.721 0.00 0.00 +0.319 C ATOM 14 O LIG 1 -2.559 1.616 2.743 0.00 0.00 -0.250 OA ATOM 15 C LIG 1 -3.809 3.304 1.566 0.00 0.00 +0.121 C ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 4 16 ATOM 16 C LIG 1 -1.068 -2.404 1.363 0.00 0.00 +0.242 C BRANCH 16 17 ATOM 17 O LIG 1 -1.739 -2.221 2.596 0.00 0.00 -0.446 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.390 -3.318 3.095 0.00 0.00 +0.318 C ATOM 19 O LIG 1 -2.437 -4.423 2.571 0.00 0.00 -0.250 OA ATOM 20 C LIG 1 -3.050 -2.979 4.397 0.00 0.00 +0.121 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 BRANCH 5 21 ATOM 21 O LIG 1 1.469 -2.073 -0.212 0.00 0.00 -0.446 OA BRANCH 21 22 ATOM 22 C LIG 1 1.844 -2.741 -1.343 0.00 0.00 +0.318 C ATOM 23 O LIG 1 1.316 -2.652 -2.444 0.00 0.00 -0.250 OA ATOM 24 C LIG 1 3.021 -3.620 -1.045 0.00 0.00 +0.121 C ENDBRANCH 21 22 ENDBRANCH 5 21 BRANCH 6 25 ATOM 25 O LIG 1 1.932 0.577 0.062 0.00 0.00 -0.446 OA BRANCH 25 26 ATOM 26 C LIG 1 3.149 0.769 -0.526 0.00 0.00 +0.318 C ATOM 27 O LIG 1 3.412 0.624 -1.712 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 4.146 1.196 0.509 0.00 0.00 +0.121 C ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 10 ENDMDL MODEL 5511 REMARK Name = DCSD006116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.487 3.234 3.454 0.00 0.00 +0.259 C ATOM 2 O LIG 1 -2.696 2.794 4.080 0.00 0.00 -0.326 OA ATOM 3 C LIG 1 -3.759 3.748 3.989 0.00 0.00 +0.183 C ATOM 4 C LIG 1 -3.368 5.063 4.672 0.00 0.00 +0.214 C ATOM 5 C LIG 1 -2.051 5.615 4.120 0.00 0.00 +0.209 C ATOM 6 C LIG 1 -0.977 4.523 4.109 0.00 0.00 +0.184 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 0.237 4.987 3.478 0.00 0.00 -0.199 N ATOM 8 H LIG 1 0.161 5.653 2.714 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 1.497 4.568 3.862 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.757 3.774 4.758 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 2.607 5.174 3.070 0.00 0.00 +0.096 C ENDBRANCH 6 7 BRANCH 4 12 ATOM 12 O LIG 1 -4.378 6.048 4.465 0.00 0.00 -0.218 OA ATOM 13 H LIG 1 -4.426 6.196 3.508 0.00 0.00 +0.000 HD ENDBRANCH 4 12 BRANCH 5 14 ATOM 14 O LIG 1 -1.610 6.686 4.957 0.00 0.00 -0.218 OA ATOM 15 H LIG 1 -1.484 6.308 5.840 0.00 0.00 +0.000 HD ENDBRANCH 5 14 BRANCH 1 16 ATOM 16 O LIG 1 -0.476 2.227 3.496 0.00 0.00 -0.324 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.718 1.214 2.533 0.00 0.00 +0.171 C BRANCH 17 19 ATOM 18 C LIG 1 0.162 -1.096 2.906 0.00 0.00 -0.002 C ATOM 19 C LIG 1 0.370 0.195 2.626 0.00 0.00 +0.006 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 1 16 BRANCH 3 20 ATOM 20 C LIG 1 -4.987 3.110 4.632 0.00 0.00 +0.214 C BRANCH 20 21 ATOM 21 O LIG 1 -5.287 1.913 3.939 0.00 0.00 -0.218 OA ATOM 22 H LIG 1 -6.070 1.524 4.365 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 8 ENDMDL MODEL 5512 REMARK Name = DCSD006117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.607 -0.844 2.015 0.00 0.00 +0.180 C ATOM 2 O LIG 1 -0.205 -0.618 2.256 0.00 0.00 -0.326 OA ATOM 3 C LIG 1 0.014 -0.552 3.675 0.00 0.00 +0.268 C ATOM 4 O LIG 1 0.911 -1.550 4.147 0.00 0.00 -0.308 OA ATOM 5 C LIG 1 0.090 -2.619 4.631 0.00 0.00 +0.190 C ATOM 6 O LIG 1 -1.294 -2.257 4.546 0.00 0.00 -0.329 OA ATOM 7 C LIG 1 0.448 -2.883 6.090 0.00 0.00 +0.061 C ATOM 8 C LIG 1 0.325 -3.856 3.775 0.00 0.00 +0.061 C ATOM 9 C LIG 1 -1.305 -0.844 4.348 0.00 0.00 +0.206 C ATOM 10 C LIG 1 -2.324 -0.457 3.306 0.00 0.00 +0.213 C ENDROOT BRANCH 1 17 ATOM 11 C LIG 1 -1.232 -0.415 -0.455 0.00 0.00 +0.177 C ATOM 12 O LIG 1 -2.090 -0.001 -1.520 0.00 0.00 -0.332 OA ATOM 13 C LIG 1 -3.420 -0.196 -1.012 0.00 0.00 +0.188 C ATOM 14 O LIG 1 -3.367 -0.431 0.405 0.00 0.00 -0.332 OA ATOM 15 C LIG 1 -4.042 -1.414 -1.683 0.00 0.00 +0.061 C ATOM 16 C LIG 1 -4.234 1.063 -1.284 0.00 0.00 +0.061 C ATOM 17 C LIG 1 -2.032 -0.079 0.780 0.00 0.00 +0.177 C ENDBRANCH 1 17 BRANCH 10 18 ATOM 18 O LIG 1 -2.547 0.946 3.360 0.00 0.00 -0.218 OA ATOM 19 H LIG 1 -3.003 1.124 4.199 0.00 0.00 +0.000 HD ENDBRANCH 10 18 TORSDOF 2 ENDMDL MODEL 5513 REMARK Name = DCSD006118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.348 -3.042 4.019 0.00 0.00 +0.260 C ATOM 2 O LIG 1 1.299 -2.264 3.285 0.00 0.00 -0.323 OA ATOM 3 C LIG 1 1.156 -0.867 3.569 0.00 0.00 +0.195 C ATOM 4 C LIG 1 -0.284 -0.426 3.260 0.00 0.00 +0.225 C ATOM 5 O LIG 1 -0.605 -0.517 1.859 0.00 0.00 -0.471 OA ATOM 6 C LIG 1 0.380 -0.100 1.007 0.00 0.00 +0.170 C ATOM 7 C LIG 1 1.653 0.141 1.336 0.00 0.00 +0.049 C ATOM 8 C LIG 1 -1.274 -1.327 3.998 0.00 0.00 +0.191 C ATOM 9 C LIG 1 2.167 -0.091 2.721 0.00 0.00 +0.208 C ATOM 10 O LIG 1 -1.005 -2.700 3.707 0.00 0.00 -0.323 OA ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 0.916 -7.130 2.894 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.168 -6.112 1.974 0.00 0.00 -0.000 A ATOM 13 C LIG 1 0.982 -4.779 2.341 0.00 0.00 +0.001 A ATOM 14 C LIG 1 0.546 -4.464 3.628 0.00 0.00 +0.034 A ATOM 15 C LIG 1 0.294 -5.482 4.548 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.480 -6.815 4.181 0.00 0.00 -0.000 A ENDBRANCH 1 14 BRANCH 9 17 ATOM 17 O LIG 1 2.419 1.183 3.305 0.00 0.00 -0.215 OA ATOM 18 H LIG 1 3.080 1.620 2.744 0.00 0.00 +0.000 HD ENDBRANCH 9 17 TORSDOF 2 ENDMDL MODEL 5514 REMARK Name = DCSD006120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.200 0.344 2.142 0.00 0.00 +0.260 C ATOM 2 O LIG 1 1.212 0.469 0.717 0.00 0.00 -0.323 OA ATOM 3 C LIG 1 0.846 -0.765 0.085 0.00 0.00 +0.189 C ATOM 4 C LIG 1 0.824 -0.561 -1.431 0.00 0.00 +0.224 C ATOM 5 C LIG 1 -0.324 0.361 -1.856 0.00 0.00 +0.207 C ATOM 6 C LIG 1 -1.644 -0.107 -1.231 0.00 0.00 +0.314 C ATOM 7 O LIG 1 -1.519 -0.234 0.184 0.00 0.00 -0.316 OA ATOM 8 C LIG 1 -0.534 -1.194 0.587 0.00 0.00 +0.179 C ATOM 9 C LIG 1 -0.551 -1.239 2.112 0.00 0.00 +0.177 C ATOM 10 O LIG 1 -0.090 0.000 2.654 0.00 0.00 -0.324 OA ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 2.235 4.166 3.760 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.896 3.841 3.539 0.00 0.00 -0.000 A ATOM 13 C LIG 1 0.559 2.595 3.011 0.00 0.00 +0.001 A ATOM 14 C LIG 1 1.560 1.673 2.705 0.00 0.00 +0.034 A ATOM 15 C LIG 1 2.899 1.998 2.926 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.236 3.244 3.454 0.00 0.00 -0.000 A ENDBRANCH 1 14 BRANCH 5 17 ATOM 17 N LIG 1 -0.038 1.727 -1.470 0.00 0.00 -0.197 N ATOM 18 H LIG 1 0.512 1.889 -0.633 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -0.481 2.820 -2.188 0.00 0.00 +0.242 C ATOM 20 O LIG 1 -1.151 2.797 -3.213 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -0.071 4.132 -1.606 0.00 0.00 +0.096 C ENDBRANCH 5 17 BRANCH 4 22 ATOM 22 O LIG 1 2.064 -0.007 -1.861 0.00 0.00 -0.448 OA BRANCH 22 23 ATOM 23 C LIG 1 2.469 -0.365 -3.115 0.00 0.00 +0.318 C ATOM 24 O LIG 1 1.870 -1.105 -3.884 0.00 0.00 -0.250 OA ATOM 25 C LIG 1 3.780 0.288 -3.431 0.00 0.00 +0.121 C ENDBRANCH 22 23 ENDBRANCH 4 22 BRANCH 6 26 ATOM 26 O LIG 1 -1.977 -1.377 -1.791 0.00 0.00 -0.422 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.287 -1.744 -1.681 0.00 0.00 +0.319 C ATOM 28 O LIG 1 -4.180 -1.093 -1.156 0.00 0.00 -0.250 OA ATOM 29 C LIG 1 -3.488 -3.090 -2.309 0.00 0.00 +0.121 C ENDBRANCH 26 27 ENDBRANCH 6 26 TORSDOF 6 ENDMDL MODEL 5515 REMARK Name = DCSD006121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.251 -0.276 0.00 0.00 +0.220 C ATOM 2 C LIG 1 0.439 -1.045 0.771 0.00 0.00 +0.241 C ATOM 3 C LIG 1 -0.684 -0.206 1.381 0.00 0.00 +0.270 C ATOM 4 O LIG 1 -1.526 0.333 0.364 0.00 0.00 -0.326 OA ATOM 5 C LIG 1 -0.823 1.204 -0.524 0.00 0.00 +0.183 C ATOM 6 C LIG 1 0.274 0.433 -1.266 0.00 0.00 +0.214 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.069 -1.140 -1.002 0.00 0.00 -0.217 OA ATOM 8 H LIG 1 2.651 -1.555 -0.348 0.00 0.00 +0.000 HD ENDBRANCH 1 7 BRANCH 2 9 ATOM 9 O LIG 1 -0.115 -2.198 0.140 0.00 0.00 -0.215 OA ATOM 10 H LIG 1 -0.602 -2.679 0.827 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 6 11 ATOM 11 O LIG 1 1.045 1.318 -2.074 0.00 0.00 -0.218 OA ATOM 12 H LIG 1 1.453 1.958 -1.470 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 3 13 ATOM 13 O LIG 1 -0.083 0.854 2.124 0.00 0.00 -0.329 OA BRANCH 13 14 ATOM 14 C LIG 1 -0.988 1.395 3.074 0.00 0.00 +0.145 C BRANCH 14 15 ATOM 15 C LIG 1 -0.299 2.531 3.818 0.00 0.00 +0.032 C BRANCH 15 16 ATOM 16 C LIG 1 -1.212 3.151 4.871 0.00 0.00 +0.003 C ATOM 17 C LIG 1 -0.506 4.255 5.640 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 5 18 ATOM 18 C LIG 1 -1.854 1.800 -1.479 0.00 0.00 +0.214 C BRANCH 18 19 ATOM 19 O LIG 1 -2.832 2.482 -0.716 0.00 0.00 -0.218 OA ATOM 20 H LIG 1 -3.476 2.853 -1.344 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 5 18 TORSDOF 9 ENDMDL MODEL 5516 REMARK Name = DCSD006123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.217 0.055 -0.640 0.00 0.00 +0.133 C ATOM 2 N LIG 1 4.080 0.746 0.020 0.00 0.00 -0.250 N ATOM 3 N LIG 1 3.522 1.722 0.929 0.00 0.00 -0.163 NA ATOM 4 C LIG 1 2.261 1.526 0.726 0.00 0.00 +0.171 C ATOM 5 C LIG 1 1.185 2.125 1.548 0.00 0.00 +0.199 C ATOM 6 O LIG 1 1.284 3.279 1.924 0.00 0.00 -0.289 OA ATOM 7 C LIG 1 0.107 1.146 1.937 0.00 0.00 +0.111 C ATOM 8 C LIG 1 -0.209 0.139 0.804 0.00 0.00 +0.144 C ATOM 9 O LIG 1 1.008 -0.406 0.244 0.00 0.00 -0.479 OA ATOM 10 C LIG 1 -0.976 -1.063 1.403 0.00 0.00 +0.062 C ATOM 11 C LIG 1 -1.424 -2.054 0.326 0.00 0.00 +0.100 C ATOM 12 N LIG 1 -2.189 -1.385 -0.724 0.00 0.00 -0.246 N ATOM 13 C LIG 1 -1.536 -0.227 -1.343 0.00 0.00 +0.100 C ATOM 14 C LIG 1 -3.425 -1.895 -1.132 0.00 0.00 +0.405 C ATOM 15 O LIG 1 -3.978 -2.865 -0.617 0.00 0.00 -0.226 OA ATOM 16 C LIG 1 -1.108 0.785 -0.279 0.00 0.00 +0.062 C ATOM 17 C LIG 1 1.867 0.551 -0.312 0.00 0.00 +0.179 C ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 5.538 0.642 -0.012 0.00 0.00 +0.087 C ATOM 19 C LIG 1 5.997 0.956 -1.436 0.00 0.00 +0.024 C ATOM 20 C LIG 1 5.909 -0.786 0.385 0.00 0.00 +0.024 C ATOM 21 C LIG 1 6.106 1.655 0.983 0.00 0.00 +0.024 C ENDBRANCH 2 18 BRANCH 14 22 ATOM 22 O LIG 1 -3.966 -1.196 -2.179 0.00 0.00 -0.442 OA BRANCH 22 23 ATOM 23 C LIG 1 -5.235 -1.657 -2.658 0.00 0.00 +0.138 C ATOM 24 C LIG 1 -5.077 -3.096 -3.147 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -5.653 -0.742 -3.807 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -6.244 -1.578 -1.513 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 14 22 TORSDOF 3 ENDMDL MODEL 5517 REMARK Name = DCSD006124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.175 0.648 -0.485 0.00 0.00 +0.091 C ATOM 2 N LIG 1 -0.191 0.505 -0.688 0.00 0.00 -0.272 N ATOM 3 C LIG 1 -0.884 -0.698 -0.226 0.00 0.00 +0.237 C ATOM 4 N LIG 1 -0.344 -1.268 1.016 0.00 0.00 -0.209 NA ATOM 5 C LIG 1 0.913 -1.029 1.213 0.00 0.00 +0.110 C ATOM 6 N LIG 1 -2.327 -0.304 -0.156 0.00 0.00 -0.208 NA ATOM 7 C LIG 1 -2.360 0.879 -0.689 0.00 0.00 +0.121 C ATOM 8 C LIG 1 -1.013 1.406 -1.017 0.00 0.00 +0.104 C ATOM 9 C LIG 1 1.799 -0.148 0.395 0.00 0.00 +0.112 C ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 3.230 0.008 0.636 0.00 0.00 +0.344 C ATOM 11 O LIG 1 3.929 0.841 0.074 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 3.623 -0.906 1.562 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 5.011 -0.879 1.908 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 9 10 TORSDOF 2 ENDMDL MODEL 5518 REMARK Name = DCSD006125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.976 -2.793 1.250 0.00 0.00 +0.405 C ATOM 2 O LIG 1 1.961 -4.012 1.084 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 0.873 -2.041 1.663 0.00 0.00 -0.246 N ATOM 4 C LIG 1 -0.396 -2.696 1.978 0.00 0.00 +0.099 C ATOM 5 C LIG 1 -1.541 -2.077 1.178 0.00 0.00 +0.043 C ATOM 6 C LIG 1 -1.599 -0.552 1.323 0.00 0.00 +0.102 C ATOM 7 C LIG 1 -0.228 0.086 1.070 0.00 0.00 +0.043 C ATOM 8 C LIG 1 0.895 -0.589 1.859 0.00 0.00 +0.099 C ENDROOT BRANCH 6 9 ATOM 9 N LIG 1 -2.086 -0.199 2.642 0.00 0.00 -0.170 N ATOM 10 H LIG 1 -1.406 -0.051 3.380 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -3.421 -0.051 2.948 0.00 0.00 +0.421 C ATOM 12 O LIG 1 -4.357 -0.195 2.168 0.00 0.00 -0.225 OA BRANCH 11 13 ATOM 13 O LIG 1 -3.555 0.284 4.266 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 -4.897 0.471 4.730 0.00 0.00 +0.138 C ATOM 15 C LIG 1 -5.533 1.609 3.934 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -4.825 0.828 6.213 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -5.667 -0.833 4.527 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 6 9 BRANCH 1 18 ATOM 18 O LIG 1 3.092 -2.026 1.045 0.00 0.00 -0.429 OA BRANCH 18 19 ATOM 19 C LIG 1 4.269 -2.723 0.619 0.00 0.00 +0.237 C BRANCH 19 23 ATOM 20 C LIG 1 7.464 0.096 0.120 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.266 -0.523 1.354 0.00 0.00 -0.000 A ATOM 22 C LIG 1 6.227 -1.440 1.516 0.00 0.00 -0.001 A ATOM 23 C LIG 1 5.386 -1.737 0.444 0.00 0.00 +0.021 A ATOM 24 C LIG 1 5.584 -1.118 -0.790 0.00 0.00 -0.001 A ATOM 25 C LIG 1 6.622 -0.201 -0.952 0.00 0.00 -0.000 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 6 ENDMDL MODEL 5519 REMARK Name = DCSD006126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.327 2.594 0.312 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -0.860 1.994 0.765 0.00 0.00 -0.208 NA ATOM 3 C LIG 1 -0.693 0.742 0.461 0.00 0.00 +0.237 A ATOM 4 N LIG 1 0.665 0.490 -0.226 0.00 0.00 -0.272 N ATOM 5 C LIG 1 1.062 -0.764 -0.639 0.00 0.00 +0.091 A ATOM 6 C LIG 1 0.233 -1.795 -0.433 0.00 0.00 +0.117 A ATOM 7 C LIG 1 -1.071 -1.494 0.237 0.00 0.00 +0.110 A ATOM 8 N LIG 1 -1.503 -0.338 0.650 0.00 0.00 -0.209 NA ATOM 9 C LIG 1 1.220 1.757 -0.259 0.00 0.00 +0.104 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.620 -3.187 -0.868 0.00 0.00 +0.391 C ATOM 11 O LIG 1 -0.343 -3.941 -1.190 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 1.862 -3.430 -0.857 0.00 0.00 -0.240 OA ENDBRANCH 6 10 TORSDOF 1 ENDMDL MODEL 5520 REMARK Name = DCSD006127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.914 2.126 0.392 0.00 0.00 +0.039 C ATOM 2 C LIG 1 1.313 0.857 0.606 0.00 0.00 +0.095 C ATOM 3 C LIG 1 0.745 -0.252 -0.246 0.00 0.00 +0.070 C ATOM 4 C LIG 1 -0.587 0.201 -0.736 0.00 0.00 +0.162 C ATOM 5 N LIG 1 -1.460 -0.711 -0.499 0.00 0.00 -0.234 N ATOM 6 N LIG 1 -0.967 -1.842 0.233 0.00 0.00 -0.170 NA ATOM 7 N LIG 1 -0.790 1.442 -1.258 0.00 0.00 -0.225 NA ATOM 8 C LIG 1 0.289 -1.542 0.383 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -0.064 2.356 -0.699 0.00 0.00 +0.102 C ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.896 -0.715 -0.793 0.00 0.00 +0.139 C ATOM 11 C LIG 1 -3.612 -1.621 0.187 0.00 0.00 +0.167 C ATOM 12 O LIG 1 -3.622 -2.942 -0.381 0.00 0.00 -0.352 OA ATOM 13 C LIG 1 -3.186 -2.866 -1.745 0.00 0.00 +0.144 C ATOM 14 C LIG 1 -3.139 -1.396 -2.117 0.00 0.00 +0.059 C ENDBRANCH 5 10 BRANCH 2 15 ATOM 15 N LIG 1 2.278 0.541 1.521 0.00 0.00 -0.128 N ATOM 16 H LIG 1 2.530 -0.415 1.634 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 2.696 1.278 2.043 0.00 0.00 +0.000 HD ENDBRANCH 2 15 BRANCH 8 18 ATOM 18 C LIG 1 1.226 -2.462 1.097 0.00 0.00 +0.229 C BRANCH 18 19 ATOM 19 O LIG 1 1.284 -2.122 2.471 0.00 0.00 -0.213 OA ATOM 20 H LIG 1 1.901 -2.743 2.893 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 8 18 TORSDOF 4 ENDMDL MODEL 5521 REMARK Name = DCSD006128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.343 1.893 -0.170 0.00 0.00 +0.071 C ATOM 2 C LIG 1 0.189 2.560 -0.928 0.00 0.00 +0.030 C ATOM 3 C LIG 1 0.199 2.219 -2.418 0.00 0.00 +0.097 C ATOM 4 N LIG 1 1.512 2.482 -3.004 0.00 0.00 -0.246 N ATOM 5 C LIG 1 2.632 1.788 -2.363 0.00 0.00 +0.097 C ATOM 6 C LIG 1 1.640 3.318 -4.116 0.00 0.00 +0.405 C ATOM 7 O LIG 1 0.702 3.901 -4.655 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 2.689 2.115 -0.870 0.00 0.00 +0.030 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 1.074 0.396 -0.035 0.00 0.00 +0.207 C ATOM 10 O LIG 1 1.844 -0.469 -0.440 0.00 0.00 -0.288 OA ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 C LIG 1 1.393 2.360 1.285 0.00 0.00 +0.070 C ATOM 12 I LIG 1 1.719 4.458 1.381 0.00 0.00 -0.074 I ENDBRANCH 1 11 BRANCH 6 13 ATOM 13 O LIG 1 2.934 3.425 -4.550 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 3.151 4.267 -5.688 0.00 0.00 +0.138 C ATOM 15 C LIG 1 2.354 3.708 -6.866 0.00 0.00 +0.044 C ATOM 16 C LIG 1 4.647 4.250 -5.995 0.00 0.00 +0.044 C ATOM 17 C LIG 1 2.689 5.682 -5.341 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 6 13 TORSDOF 4 ENDMDL MODEL 5522 REMARK Name = DCSD006129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.078 -0.493 0.616 0.00 0.00 +0.141 C ATOM 2 BR LIG 1 2.796 1.029 -0.296 0.00 0.00 -0.071 Br ATOM 3 C LIG 1 1.518 -1.610 -0.215 0.00 0.00 +0.023 C ATOM 4 C LIG 1 0.595 -0.713 0.557 0.00 0.00 +0.023 C ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.768 -0.836 1.840 0.00 0.00 +0.373 C ATOM 6 O LIG 1 3.194 -2.023 1.893 0.00 0.00 -0.245 OA ATOM 7 O LIG 1 2.853 0.094 2.689 0.00 0.00 -0.245 OA ENDBRANCH 1 5 TORSDOF 1 ENDMDL MODEL 5523 REMARK Name = DCSD006130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.028 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.055 A ATOM 3 BR LIG 1 -0.168 0.308 -0.718 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.105 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.246 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.076 A ATOM 7 C LIG 1 0.958 -2.145 4.757 0.00 0.00 +0.053 C ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.103 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 2.824 -0.274 3.595 0.00 0.00 -0.127 N ATOM 10 H LIG 1 3.026 -0.716 4.471 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.488 0.339 3.163 0.00 0.00 +0.000 HD ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 5524 REMARK Name = DCSD006131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.364 -0.096 1.384 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.948 1.002 0.628 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.625 1.058 0.218 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.925 2.055 -0.561 0.00 0.00 +0.075 C ATOM 5 C LIG 1 0.649 1.674 -0.704 0.00 0.00 -0.016 C ATOM 6 C LIG 1 0.353 0.343 -0.016 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -0.094 -0.731 -1.030 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -1.517 -0.495 -1.540 0.00 0.00 +0.097 C ATOM 9 N LIG 1 -2.451 -0.338 -0.421 0.00 0.00 -0.246 N ATOM 10 C LIG 1 -2.111 0.711 0.540 0.00 0.00 +0.097 C ATOM 11 C LIG 1 -3.622 -1.086 -0.267 0.00 0.00 +0.405 C ATOM 12 O LIG 1 -4.427 -0.932 0.650 0.00 0.00 -0.226 OA ATOM 13 C LIG 1 -0.703 0.503 1.099 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.724 0.034 0.555 0.00 0.00 -0.019 A ATOM 15 C LIG 1 2.132 -1.059 1.306 0.00 0.00 -0.004 A ATOM 16 C LIG 1 3.464 -1.118 1.721 0.00 0.00 -0.000 A ENDROOT BRANCH 4 17 ATOM 17 C LIG 1 2.502 3.311 -1.126 0.00 0.00 +0.387 C ATOM 18 O LIG 1 1.698 4.290 -1.242 0.00 0.00 -0.241 OA ATOM 19 O LIG 1 3.736 3.268 -1.431 0.00 0.00 -0.241 OA ENDBRANCH 4 17 BRANCH 11 20 ATOM 20 O LIG 1 -3.784 -2.023 -1.253 0.00 0.00 -0.442 OA BRANCH 20 21 ATOM 21 C LIG 1 -4.961 -2.834 -1.167 0.00 0.00 +0.138 C ATOM 22 C LIG 1 -4.923 -3.608 0.150 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -4.947 -3.793 -2.354 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -6.185 -1.921 -1.227 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 11 20 TORSDOF 3 ENDMDL MODEL 5525 REMARK Name = DCSD006132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.026 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.055 A ATOM 3 BR LIG 1 -0.169 0.308 -0.718 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.105 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.246 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.075 A ATOM 7 C LIG 1 0.957 -2.145 4.758 0.00 0.00 +0.053 C ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.087 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 2.815 -0.276 3.588 0.00 0.00 -0.178 N ATOM 10 H LIG 1 2.951 -0.719 4.504 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 3.827 0.606 3.188 0.00 0.00 +0.246 C ATOM 12 O LIG 1 3.885 1.252 2.146 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 4.921 0.709 4.221 0.00 0.00 +0.097 C ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 5526 REMARK Name = DCSD006133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.097 -0.793 0.230 0.00 0.00 -0.264 NA ATOM 2 C LIG 1 0.255 -0.233 1.296 0.00 0.00 +0.102 C ATOM 3 C LIG 1 -1.115 0.121 0.728 0.00 0.00 +0.132 C ATOM 4 O LIG 1 -1.006 1.039 -0.356 0.00 0.00 -0.345 OA ATOM 5 C LIG 1 -0.162 0.563 -1.412 0.00 0.00 +0.234 C ATOM 6 C LIG 1 -1.867 0.839 1.828 0.00 0.00 +0.034 C ATOM 7 C LIG 1 1.219 0.182 -0.863 0.00 0.00 +0.114 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -0.835 -0.561 -2.199 0.00 0.00 +0.393 C ATOM 9 O LIG 1 -0.039 -1.359 -2.769 0.00 0.00 -0.243 OA ATOM 10 O LIG 1 -2.097 -0.552 -2.179 0.00 0.00 -0.243 OA ENDBRANCH 5 8 BRANCH 1 11 ATOM 11 C LIG 1 2.415 -1.157 0.748 0.00 0.00 +0.099 C BRANCH 11 15 ATOM 12 C LIG 1 4.368 -4.064 -1.732 0.00 0.00 +0.000 A ATOM 13 C LIG 1 4.551 -2.703 -1.976 0.00 0.00 -0.000 A ATOM 14 C LIG 1 3.916 -1.758 -1.170 0.00 0.00 -0.003 A ATOM 15 C LIG 1 3.098 -2.175 -0.119 0.00 0.00 -0.006 A ATOM 16 C LIG 1 2.915 -3.536 0.125 0.00 0.00 -0.003 A ATOM 17 C LIG 1 3.550 -4.480 -0.681 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 5527 REMARK Name = DCSD006134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.505 -1.506 -0.731 0.00 0.00 +0.247 C ATOM 2 O LIG 1 -1.323 -1.711 -2.139 0.00 0.00 -0.343 OA ATOM 3 C LIG 1 -2.606 -1.969 -2.729 0.00 0.00 +0.149 C ATOM 4 C LIG 1 -2.457 -2.960 -3.869 0.00 0.00 +0.035 C ATOM 5 C LIG 1 -3.476 -2.480 -1.596 0.00 0.00 +0.212 C ATOM 6 C LIG 1 -2.991 -1.632 -0.440 0.00 0.00 +0.222 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.989 -0.131 -0.460 0.00 0.00 +0.347 C ATOM 8 O LIG 1 -0.573 0.627 -1.325 0.00 0.00 -0.247 OA BRANCH 7 9 ATOM 9 O LIG 1 -1.057 0.126 0.877 0.00 0.00 -0.443 OA ATOM 10 C LIG 1 -0.590 1.417 1.280 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 5 11 ATOM 11 O LIG 1 -4.847 -2.269 -1.871 0.00 0.00 -0.218 OA ATOM 12 H LIG 1 -4.953 -1.328 -2.093 0.00 0.00 +0.000 HD ENDBRANCH 5 11 BRANCH 6 13 ATOM 13 O LIG 1 -3.200 -2.281 0.803 0.00 0.00 -0.217 OA ATOM 14 H LIG 1 -2.795 -3.162 0.735 0.00 0.00 +0.000 HD ENDBRANCH 6 13 TORSDOF 4 ENDMDL MODEL 5528 REMARK Name = DCSD006135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.301 -2.471 6.642 0.00 0.00 +0.120 C ATOM 2 N LIG 1 -1.743 -2.679 5.494 0.00 0.00 -0.152 NA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -3.536 -3.285 8.639 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -2.945 -3.555 7.405 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -2.964 -4.852 6.892 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -3.574 -5.879 7.613 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -4.164 -5.608 8.848 0.00 0.00 +0.139 A ATOM 8 C LIG 1 -4.145 -4.311 9.361 0.00 0.00 +0.037 A BRANCH 7 9 ATOM 9 O LIG 1 -4.759 -6.610 9.552 0.00 0.00 -0.471 OA ATOM 10 C LIG 1 -5.344 -6.263 10.806 0.00 0.00 +0.253 C ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 2 11 ATOM 11 N LIG 1 -1.203 -1.572 4.939 0.00 0.00 -0.042 N ATOM 12 H LIG 1 -1.256 -0.679 5.418 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -0.581 -1.670 3.715 0.00 0.00 +0.443 C ATOM 14 O LIG 1 -0.463 -2.698 3.056 0.00 0.00 -0.223 OA BRANCH 13 15 ATOM 15 O LIG 1 -0.107 -0.445 3.333 0.00 0.00 -0.440 OA BRANCH 15 16 ATOM 16 C LIG 1 0.565 -0.400 2.074 0.00 0.00 +0.138 C ATOM 17 C LIG 1 1.779 -1.325 2.137 0.00 0.00 +0.044 C ATOM 18 C LIG 1 1.002 1.044 1.838 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -0.409 -0.852 0.987 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 2 11 TORSDOF 5 ENDMDL MODEL 5529 REMARK Name = DCSD006137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.822 -0.746 4.129 0.00 0.00 +0.140 C ATOM 2 N LIG 1 1.045 0.029 3.110 0.00 0.00 -0.090 NA ATOM 3 N LIG 1 1.443 -0.809 2.085 0.00 0.00 -0.083 N ATOM 4 C LIG 1 1.620 -2.119 2.474 0.00 0.00 +0.344 C ATOM 5 N LIG 1 2.248 -3.106 1.920 0.00 0.00 -0.002 NA ATOM 6 C LIG 1 2.494 -4.225 2.688 0.00 0.00 +0.348 C ATOM 7 N LIG 1 2.413 -4.299 3.973 0.00 0.00 +0.029 N ATOM 8 H LIG 1 2.716 -5.109 4.514 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 1.769 -3.088 4.723 0.00 0.00 +0.369 C ATOM 10 O LIG 1 1.895 -3.055 5.932 0.00 0.00 -0.242 OA ATOM 11 C LIG 1 0.978 -2.207 3.834 0.00 0.00 +0.257 C ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 1.958 -0.210 0.879 0.00 0.00 +0.192 C ATOM 13 C LIG 1 1.024 0.887 0.365 0.00 0.00 +0.081 C ATOM 14 C LIG 1 1.641 1.600 -0.831 0.00 0.00 +0.146 C ATOM 15 O LIG 1 2.928 2.122 -0.501 0.00 0.00 -0.353 OA ATOM 16 C LIG 1 3.848 1.095 -0.133 0.00 0.00 +0.146 C ATOM 17 C LIG 1 3.362 0.350 1.103 0.00 0.00 +0.081 C ENDBRANCH 3 12 BRANCH 6 18 ATOM 18 C LIG 1 3.032 -5.440 1.996 0.00 0.00 +0.110 C ATOM 19 C LIG 1 4.390 -5.147 1.363 0.00 0.00 +0.013 C BRANCH 18 20 ATOM 20 C LIG 1 2.040 -5.936 0.949 0.00 0.00 +0.012 C ATOM 21 C LIG 1 2.064 -7.380 0.542 0.00 0.00 +0.001 C ATOM 22 C LIG 1 0.928 -6.852 1.367 0.00 0.00 +0.001 C ENDBRANCH 18 20 ENDBRANCH 6 18 TORSDOF 3 ENDMDL MODEL 5530 REMARK Name = DCSD006138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.206 -2.782 -2.348 0.00 0.00 +0.438 C ATOM 2 O LIG 1 -1.324 -2.275 -2.364 0.00 0.00 -0.223 OA ATOM 3 N LIG 1 0.416 -3.329 -1.246 0.00 0.00 -0.074 N ATOM 4 H LIG 1 1.335 -3.755 -1.308 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 N LIG 1 -0.241 -3.329 -0.030 0.00 0.00 -0.104 NA ATOM 6 H LIG 1 0.334 -2.801 0.622 0.00 0.00 +0.000 HD BRANCH 5 7 ATOM 7 C LIG 1 -0.383 -4.681 0.456 0.00 0.00 +0.128 C ATOM 8 C LIG 1 -0.739 -4.706 1.930 0.00 0.00 +0.161 C ATOM 9 O LIG 1 -2.173 -4.659 2.016 0.00 0.00 -0.352 OA ATOM 10 C LIG 1 -2.720 -4.900 0.713 0.00 0.00 +0.144 C ATOM 11 C LIG 1 -1.577 -5.367 -0.166 0.00 0.00 +0.054 C ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 12 ATOM 12 O LIG 1 0.613 -2.885 -3.437 0.00 0.00 -0.440 OA BRANCH 12 13 ATOM 13 C LIG 1 0.095 -2.353 -4.661 0.00 0.00 +0.138 C ATOM 14 C LIG 1 -1.185 -3.110 -5.016 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.157 -2.560 -5.739 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -0.189 -0.865 -4.463 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 5531 REMARK Name = DCSD006139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.548 -1.566 2.296 0.00 0.00 +0.202 C ATOM 2 N LIG 1 -3.498 -2.597 3.213 0.00 0.00 -0.206 NA ATOM 3 C LIG 1 -2.766 -3.649 2.948 0.00 0.00 +0.176 C ATOM 4 C LIG 1 -2.017 -3.704 1.638 0.00 0.00 +0.088 C ATOM 5 C LIG 1 -1.763 -2.320 1.199 0.00 0.00 +0.165 C ATOM 6 N LIG 1 -0.535 -2.199 0.847 0.00 0.00 -0.236 N ATOM 7 N LIG 1 0.261 -3.376 1.064 0.00 0.00 -0.170 NA ATOM 8 C LIG 1 -0.616 -4.210 1.542 0.00 0.00 +0.117 C ATOM 9 N LIG 1 -2.730 -1.376 1.303 0.00 0.00 -0.205 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.179 -1.013 0.357 0.00 0.00 +0.112 C ATOM 11 C LIG 1 1.323 -0.683 1.312 0.00 0.00 +0.057 C ATOM 12 C LIG 1 2.192 0.423 0.724 0.00 0.00 +0.144 C ATOM 13 O LIG 1 2.672 0.057 -0.570 0.00 0.00 -0.354 OA ATOM 14 C LIG 1 1.610 -0.151 -1.502 0.00 0.00 +0.144 C ATOM 15 C LIG 1 0.706 -1.292 -1.048 0.00 0.00 +0.057 C ENDBRANCH 6 10 BRANCH 3 16 ATOM 16 N LIG 1 -2.709 -4.726 3.792 0.00 0.00 -0.107 N ATOM 17 H LIG 1 -3.206 -4.679 4.652 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -2.172 -5.515 3.514 0.00 0.00 +0.000 HD ENDBRANCH 3 16 BRANCH 8 19 ATOM 19 C LIG 1 -0.236 -5.605 1.919 0.00 0.00 +0.229 C BRANCH 19 20 ATOM 20 O LIG 1 0.110 -5.657 3.292 0.00 0.00 -0.213 OA ATOM 21 H LIG 1 0.348 -6.578 3.490 0.00 0.00 +0.000 HD ENDBRANCH 19 20 ENDBRANCH 8 19 TORSDOF 4 ENDMDL MODEL 5532 REMARK Name = DCSD006140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.380 0.652 3.278 0.00 0.00 +0.126 C ATOM 2 N LIG 1 1.246 1.036 2.780 0.00 0.00 -0.166 NA ATOM 3 N LIG 1 1.095 0.128 1.666 0.00 0.00 -0.234 N ATOM 4 C LIG 1 2.051 -0.722 1.549 0.00 0.00 +0.166 C ATOM 5 N LIG 1 2.143 -1.836 0.778 0.00 0.00 -0.205 NA ATOM 6 C LIG 1 2.769 -2.828 1.345 0.00 0.00 +0.202 C ATOM 7 N LIG 1 3.313 -2.838 2.618 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 3.465 -1.697 3.217 0.00 0.00 +0.176 C ATOM 9 C LIG 1 3.092 -0.417 2.541 0.00 0.00 +0.091 C ENDROOT BRANCH 3 10 ATOM 10 C LIG 1 -0.159 0.225 0.915 0.00 0.00 +0.126 C ATOM 11 C LIG 1 -1.330 0.171 1.888 0.00 0.00 +0.113 C ATOM 12 N LIG 1 -2.145 1.342 1.560 0.00 0.00 -0.216 NA ATOM 13 H LIG 1 -2.677 1.652 2.371 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -1.200 2.368 1.128 0.00 0.00 +0.091 C ATOM 15 C LIG 1 -0.245 1.589 0.245 0.00 0.00 +0.045 C ENDBRANCH 3 10 BRANCH 8 16 ATOM 16 N LIG 1 4.012 -1.598 4.472 0.00 0.00 -0.107 N ATOM 17 H LIG 1 4.267 -2.436 4.939 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 4.130 -0.693 4.862 0.00 0.00 +0.000 HD ENDBRANCH 8 16 TORSDOF 2 ENDMDL MODEL 5533 REMARK Name = DCSD006141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.952 -0.840 -3.832 0.00 0.00 +0.000 A ATOM 2 C LIG 1 3.382 -0.510 -2.543 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.475 -0.456 -1.475 0.00 0.00 +0.040 A ATOM 4 C LIG 1 2.868 -0.136 -0.113 0.00 0.00 +0.082 C ATOM 5 C LIG 1 1.917 0.035 0.810 0.00 0.00 +0.020 C ATOM 6 C LIG 1 0.444 -0.103 0.502 0.00 0.00 +0.155 C ATOM 7 O LIG 1 0.154 -0.715 -0.774 0.00 0.00 -0.478 OA ATOM 8 C LIG 1 -0.224 1.290 0.525 0.00 0.00 +0.066 C ATOM 9 C LIG 1 -1.747 1.204 0.403 0.00 0.00 +0.101 C ATOM 10 N LIG 1 -2.300 0.303 1.418 0.00 0.00 -0.246 N ATOM 11 C LIG 1 -1.738 -1.046 1.432 0.00 0.00 +0.101 C ATOM 12 C LIG 1 -3.328 0.652 2.298 0.00 0.00 +0.405 C ATOM 13 O LIG 1 -3.826 -0.114 3.121 0.00 0.00 -0.226 OA ATOM 14 C LIG 1 -0.215 -1.003 1.573 0.00 0.00 +0.066 C ATOM 15 C LIG 1 1.126 -0.729 -1.735 0.00 0.00 +0.139 A ATOM 16 C LIG 1 0.698 -1.070 -3.022 0.00 0.00 +0.037 A ATOM 17 C LIG 1 1.611 -1.123 -4.071 0.00 0.00 +0.003 A ENDROOT BRANCH 4 18 ATOM 18 C LIG 1 4.292 0.031 0.340 0.00 0.00 +0.388 C ATOM 19 O LIG 1 4.583 1.167 0.822 0.00 0.00 -0.241 OA ATOM 20 O LIG 1 5.036 -0.984 0.187 0.00 0.00 -0.241 OA ENDBRANCH 4 18 BRANCH 12 21 ATOM 21 O LIG 1 -3.733 1.952 2.149 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 -4.786 2.389 3.016 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -6.021 1.528 2.752 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -5.072 3.853 2.690 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -4.318 2.241 4.463 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 12 21 TORSDOF 3 ENDMDL MODEL 5534 REMARK Name = DCSD006142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.542 1.034 1.706 0.00 0.00 +0.089 C ATOM 2 N LIG 1 2.533 0.552 1.043 0.00 0.00 -0.172 NA ATOM 3 N LIG 1 2.518 -0.818 1.477 0.00 0.00 -0.234 N ATOM 4 C LIG 1 3.418 -1.106 2.345 0.00 0.00 +0.165 C ATOM 5 N LIG 1 3.574 -2.228 3.089 0.00 0.00 -0.205 NA ATOM 6 C LIG 1 4.014 -2.006 4.292 0.00 0.00 +0.202 C ATOM 7 N LIG 1 4.306 -0.774 4.843 0.00 0.00 -0.206 NA ATOM 8 C LIG 1 4.438 0.261 4.055 0.00 0.00 +0.175 C ATOM 9 C LIG 1 4.285 0.066 2.565 0.00 0.00 +0.086 C ENDROOT BRANCH 3 10 ATOM 10 C LIG 1 1.428 -1.656 0.951 0.00 0.00 +0.128 C ATOM 11 C LIG 1 0.091 -0.968 1.189 0.00 0.00 +0.121 C ATOM 12 N LIG 1 -0.128 -0.150 0.001 0.00 0.00 -0.244 N ATOM 13 C LIG 1 0.831 -0.464 -1.052 0.00 0.00 +0.099 C ATOM 14 C LIG 1 -1.124 0.807 -0.079 0.00 0.00 +0.405 C ATOM 15 O LIG 1 -1.921 1.052 0.824 0.00 0.00 -0.226 OA ATOM 16 C LIG 1 1.532 -1.730 -0.569 0.00 0.00 +0.048 C BRANCH 14 17 ATOM 17 O LIG 1 -1.118 1.453 -1.286 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.116 2.466 -1.460 0.00 0.00 +0.138 C ATOM 19 C LIG 1 -3.494 1.818 -1.331 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -1.930 3.059 -2.855 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -1.914 3.536 -0.389 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 10 BRANCH 8 22 ATOM 22 N LIG 1 4.771 1.501 4.532 0.00 0.00 -0.107 N ATOM 23 H LIG 1 4.869 1.618 5.514 0.00 0.00 +0.000 HD ATOM 24 H LIG 1 4.904 2.238 3.877 0.00 0.00 +0.000 HD ENDBRANCH 8 22 BRANCH 1 25 ATOM 25 C LIG 1 3.952 2.464 1.565 0.00 0.00 +0.074 C BRANCH 25 29 ATOM 26 C LIG 1 2.804 4.146 -2.216 0.00 0.00 +0.000 A ATOM 27 C LIG 1 1.936 4.222 -1.126 0.00 0.00 -0.000 A ATOM 28 C LIG 1 2.310 3.676 0.102 0.00 0.00 -0.004 A ATOM 29 C LIG 1 3.550 3.054 0.240 0.00 0.00 -0.016 A ATOM 30 C LIG 1 4.418 2.978 -0.849 0.00 0.00 -0.004 A ATOM 31 C LIG 1 4.045 3.524 -2.077 0.00 0.00 -0.000 A ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 6 ENDMDL MODEL 5535 REMARK Name = DCSD006143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.921 -1.304 0.337 0.00 0.00 +0.091 C ATOM 2 N LIG 1 -0.725 -1.350 1.621 0.00 0.00 -0.150 NA ATOM 3 N LIG 1 0.416 -0.548 1.931 0.00 0.00 -0.129 NA ATOM 4 C LIG 1 0.840 -0.047 0.817 0.00 0.00 +0.189 C ATOM 5 N LIG 1 1.808 0.896 0.683 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 1.593 1.749 -0.275 0.00 0.00 +0.202 C ATOM 7 N LIG 1 0.503 1.774 -1.121 0.00 0.00 -0.206 NA ATOM 8 C LIG 1 -0.255 0.712 -1.208 0.00 0.00 +0.176 C ATOM 9 C LIG 1 0.104 -0.502 -0.391 0.00 0.00 +0.088 C ENDROOT BRANCH 8 10 ATOM 10 N LIG 1 -1.327 0.643 -2.057 0.00 0.00 -0.107 N ATOM 11 H LIG 1 -1.558 1.449 -2.592 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.835 -0.210 -2.107 0.00 0.00 +0.000 HD ENDBRANCH 8 10 BRANCH 1 13 ATOM 13 C LIG 1 -2.036 -2.024 -0.337 0.00 0.00 +0.074 C BRANCH 13 17 ATOM 14 C LIG 1 -3.356 -5.474 1.858 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -3.942 -4.231 2.094 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -3.513 -3.111 1.381 0.00 0.00 -0.004 A ATOM 17 C LIG 1 -2.499 -3.235 0.432 0.00 0.00 -0.016 A ATOM 18 C LIG 1 -1.913 -4.478 0.196 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -2.342 -5.598 0.908 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 5536 REMARK Name = DCSD006144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.941 2.308 -0.263 0.00 0.00 +0.008 C ATOM 2 C LIG 1 0.868 1.477 -1.448 0.00 0.00 +0.081 C ATOM 3 C LIG 1 0.100 0.378 -1.512 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.754 0.018 -0.342 0.00 0.00 +0.079 C ATOM 5 N LIG 1 -0.842 -1.408 0.050 0.00 0.00 -0.313 N ATOM 6 C LIG 1 -1.373 -2.433 -0.861 0.00 0.00 +0.132 C ATOM 7 C LIG 1 -0.480 -1.507 1.281 0.00 0.00 +0.121 C ATOM 8 N LIG 1 -0.025 -0.350 1.868 0.00 0.00 -0.231 NA ATOM 9 C LIG 1 -0.522 -2.793 2.024 0.00 0.00 +0.072 C ATOM 10 C LIG 1 -0.080 0.531 0.922 0.00 0.00 +0.098 C ATOM 11 C LIG 1 0.490 1.889 0.931 0.00 0.00 +0.021 C ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 1.678 1.891 -2.649 0.00 0.00 +0.388 C ATOM 13 O LIG 1 1.190 1.564 -3.771 0.00 0.00 -0.241 OA ATOM 14 O LIG 1 2.748 2.516 -2.393 0.00 0.00 -0.241 OA ENDBRANCH 2 12 TORSDOF 1 ENDMDL MODEL 5537 REMARK Name = DCSD006145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.791 -1.382 3.974 0.00 0.00 -0.001 A ATOM 2 C LIG 1 -0.961 -0.409 2.989 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -1.727 0.726 3.253 0.00 0.00 -0.001 A ATOM 4 C LIG 1 -2.323 0.889 4.503 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -2.154 -0.083 5.489 0.00 0.00 +0.139 A ATOM 6 C LIG 1 -1.387 -1.219 5.225 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.312 -0.587 1.628 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -1.362 -0.680 0.501 0.00 0.00 +0.007 C ATOM 9 C LIG 1 -0.697 -0.884 -0.862 0.00 0.00 +0.030 C ATOM 10 C LIG 1 0.334 0.181 -1.094 0.00 0.00 +0.120 C ATOM 11 O LIG 1 0.855 0.205 -2.429 0.00 0.00 -0.354 OA ATOM 12 C LIG 1 0.047 1.325 -2.037 0.00 0.00 +0.169 C ATOM 13 C LIG 1 1.380 0.323 -0.029 0.00 0.00 +0.030 C ATOM 14 C LIG 1 0.716 0.526 1.334 0.00 0.00 +0.007 C ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 O LIG 1 -2.737 0.075 6.709 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 -3.506 1.259 6.912 0.00 0.00 +0.253 C ENDBRANCH 5 15 TORSDOF 2 ENDMDL MODEL 5538 REMARK Name = DCSD006146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.142 -2.697 -6.208 0.00 0.00 +0.125 A ATOM 2 N LIG 1 4.002 -3.459 -5.105 0.00 0.00 -0.238 NA ATOM 3 C LIG 1 3.238 -2.942 -4.122 0.00 0.00 +0.133 A ATOM 4 C LIG 1 2.637 -1.707 -4.238 0.00 0.00 +0.151 A ATOM 5 N LIG 1 2.777 -0.946 -5.341 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 3.541 -1.464 -6.324 0.00 0.00 +0.177 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.860 -1.244 -3.169 0.00 0.00 -0.292 N ATOM 8 C LIG 1 1.793 0.210 -2.962 0.00 0.00 +0.092 C ATOM 9 C LIG 1 1.450 0.529 -1.508 0.00 0.00 +0.021 C ATOM 10 C LIG 1 0.189 -0.200 -1.060 0.00 0.00 +0.004 C ATOM 11 C LIG 1 0.341 -1.699 -1.286 0.00 0.00 +0.021 C ATOM 12 C LIG 1 0.691 -2.018 -2.739 0.00 0.00 +0.092 C ENDBRANCH 4 7 BRANCH 6 13 ATOM 13 C LIG 1 3.700 -0.654 -7.518 0.00 0.00 +0.361 C ATOM 14 O LIG 1 4.369 -0.985 -8.509 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 3.019 0.530 -7.422 0.00 0.00 -0.440 OA ATOM 16 C LIG 1 3.098 1.418 -8.542 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 6 13 TORSDOF 3 ENDMDL MODEL 5539 REMARK Name = DCSD006147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.809 -2.334 7.097 0.00 0.00 +0.020 C ATOM 2 C LIG 1 1.137 -0.962 7.609 0.00 0.00 +0.031 C ATOM 3 C LIG 1 -0.225 -1.248 7.046 0.00 0.00 +0.004 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 0.642 -3.452 8.070 0.00 0.00 +0.089 C BRANCH 4 5 ATOM 5 N LIG 1 1.911 -4.137 8.310 0.00 0.00 -0.213 NA ATOM 6 H LIG 1 2.580 -3.459 8.688 0.00 0.00 +0.000 HD BRANCH 5 7 ATOM 7 C LIG 1 1.753 -5.238 9.226 0.00 0.00 +0.115 C BRANCH 7 11 ATOM 8 C LIG 1 5.435 -7.301 9.942 0.00 0.00 +0.000 A ATOM 9 C LIG 1 5.068 -6.227 10.753 0.00 0.00 -0.000 A ATOM 10 C LIG 1 3.868 -5.555 10.519 0.00 0.00 -0.003 A ATOM 11 C LIG 1 3.036 -5.957 9.475 0.00 0.00 -0.005 A ATOM 12 C LIG 1 3.403 -7.031 8.664 0.00 0.00 -0.003 A ATOM 13 C LIG 1 4.603 -7.703 8.898 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 5 7 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 2 14 ATOM 14 C LIG 1 1.286 -0.752 9.070 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 2.643 -0.968 9.463 0.00 0.00 -0.349 OA BRANCH 15 16 ATOM 16 C LIG 1 2.921 -0.352 10.710 0.00 0.00 +0.169 C BRANCH 16 17 ATOM 17 C LIG 1 4.354 -0.607 11.074 0.00 0.00 +0.007 A ATOM 18 C LIG 1 5.346 0.287 10.671 0.00 0.00 -0.002 A ATOM 19 C LIG 1 6.678 0.050 11.009 0.00 0.00 -0.000 A ATOM 20 C LIG 1 7.018 -1.081 11.751 0.00 0.00 +0.000 A ATOM 21 C LIG 1 6.027 -1.975 12.154 0.00 0.00 -0.000 A ATOM 22 C LIG 1 4.694 -1.738 11.816 0.00 0.00 -0.002 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 2 14 TORSDOF 8 ENDMDL MODEL 5540 REMARK Name = DCSD006148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.946 -1.343 1.788 0.00 0.00 +0.116 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -8.019 -0.569 0.468 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -6.942 -0.053 -0.253 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -5.636 -0.301 0.171 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -5.407 -1.066 1.314 0.00 0.00 -0.000 A ATOM 6 C LIG 1 -6.485 -1.582 2.035 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -7.790 -1.333 1.612 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -3.785 -1.386 3.340 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -2.802 -2.190 3.917 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -2.658 -2.229 5.303 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -3.497 -1.464 6.113 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -4.481 -0.660 5.537 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -4.625 -0.621 4.150 0.00 0.00 -0.002 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 -3.517 -2.664 1.075 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -2.418 -2.668 0.217 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -2.034 -3.848 -0.420 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -2.750 -5.025 -0.199 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -3.849 -5.021 0.660 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -4.233 -3.841 1.297 0.00 0.00 -0.002 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 N LIG 1 -3.075 -0.251 1.377 0.00 0.00 -0.198 NA ATOM 21 H LIG 1 -2.124 -0.444 1.692 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 C LIG 1 -3.514 0.996 1.936 0.00 0.00 +0.186 C ATOM 23 C LIG 1 -2.921 1.288 3.297 0.00 0.00 +0.200 C ATOM 24 O LIG 1 -1.673 1.938 3.040 0.00 0.00 -0.242 OA ATOM 25 N LIG 1 -1.864 2.611 1.814 0.00 0.00 -0.061 N ATOM 26 H LIG 1 -1.241 3.368 1.565 0.00 0.00 +0.000 HD ATOM 27 C LIG 1 -2.924 2.090 1.105 0.00 0.00 +0.286 C ATOM 28 O LIG 1 -3.274 2.394 -0.025 0.00 0.00 -0.269 OA ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 5 ENDMDL MODEL 5541 REMARK Name = DCSD006149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -8.104 -2.181 -2.316 0.00 0.00 -0.197 NA ATOM 2 H LIG 1 -8.887 -2.289 -2.969 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -8.460 -1.162 -1.330 0.00 0.00 +0.116 C BRANCH 3 7 ATOM 4 C LIG 1 -12.633 -1.603 -0.182 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -11.903 -2.716 -0.599 0.00 0.00 -0.000 A ATOM 6 C LIG 1 -10.565 -2.574 -0.967 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -9.957 -1.320 -0.918 0.00 0.00 -0.000 A ATOM 8 C LIG 1 -10.688 -0.207 -0.501 0.00 0.00 -0.002 A ATOM 9 C LIG 1 -12.026 -0.348 -0.133 0.00 0.00 -0.000 A ENDBRANCH 3 7 BRANCH 3 10 ATOM 10 C LIG 1 -8.146 0.184 -2.054 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -6.883 0.763 -1.933 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -6.601 1.966 -2.580 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -7.584 2.591 -3.348 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -8.847 2.013 -3.470 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -9.128 0.810 -2.823 0.00 0.00 -0.002 A ENDBRANCH 3 10 BRANCH 3 16 ATOM 16 C LIG 1 -7.638 -1.377 -0.020 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -7.332 -0.289 0.797 0.00 0.00 -0.002 A ATOM 18 C LIG 1 -6.598 -0.480 1.967 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -6.170 -1.760 2.320 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.476 -2.848 1.503 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -7.210 -2.657 0.333 0.00 0.00 -0.002 A ENDBRANCH 3 16 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 -6.907 -1.825 -3.035 0.00 0.00 +0.204 C BRANCH 22 23 ATOM 23 C LIG 1 -6.782 -2.587 -4.348 0.00 0.00 +0.336 C ATOM 24 O LIG 1 -7.574 -3.461 -4.684 0.00 0.00 -0.248 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.699 -2.188 -5.073 0.00 0.00 -0.443 OA ATOM 26 C LIG 1 -5.503 -2.863 -6.320 0.00 0.00 +0.256 C ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 27 ATOM 27 C LIG 1 -5.671 -2.023 -2.165 0.00 0.00 +0.201 C BRANCH 27 28 ATOM 28 O LIG 1 -4.496 -1.538 -2.852 0.00 0.00 -0.254 OA BRANCH 28 29 ATOM 29 N LIG 1 -3.374 -1.714 -2.068 0.00 0.00 -0.105 N ATOM 30 C LIG 1 -2.626 -2.848 -2.118 0.00 0.00 +0.278 C ATOM 31 O LIG 1 -2.728 -3.838 -2.815 0.00 0.00 -0.267 OA ATOM 32 C LIG 1 -1.606 -2.651 -1.083 0.00 0.00 +0.060 A ATOM 33 C LIG 1 -1.799 -1.389 -0.523 0.00 0.00 +0.060 A ATOM 34 C LIG 1 -0.985 -0.903 0.479 0.00 0.00 +0.005 A ATOM 35 C LIG 1 0.050 -1.736 0.916 0.00 0.00 +0.000 A ATOM 36 C LIG 1 0.245 -3.013 0.349 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -0.590 -3.486 -0.668 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -2.944 -0.766 -1.193 0.00 0.00 +0.278 C ATOM 39 O LIG 1 -3.370 0.347 -0.956 0.00 0.00 -0.267 OA ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 22 27 ENDBRANCH 1 22 TORSDOF 10 ENDMDL MODEL 5542 REMARK Name = DCSD006150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.073 -1.753 4.988 0.00 0.00 +0.011 A ATOM 2 C LIG 1 -1.870 -1.110 4.718 0.00 0.00 +0.095 A ATOM 3 C LIG 1 -1.242 -0.444 5.758 0.00 0.00 +0.107 A ATOM 4 N LIG 1 -1.727 -0.382 7.019 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 -2.898 -1.018 7.244 0.00 0.00 +0.167 A ATOM 6 C LIG 1 -3.604 -1.711 6.273 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.277 -1.138 3.357 0.00 0.00 +0.343 C ATOM 8 O LIG 1 -1.794 -1.713 2.413 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.453 OA BRANCH 9 10 ATOM 10 C LIG 1 0.561 -0.398 2.072 0.00 0.00 +0.137 C ATOM 11 C LIG 1 0.901 -1.827 1.649 0.00 0.00 +0.044 C ATOM 12 C LIG 1 1.833 0.425 2.256 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -0.366 0.265 1.054 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 -3.453 -0.984 8.547 0.00 0.00 -0.110 N ATOM 15 H LIG 1 -2.946 -0.482 9.258 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 N LIG 1 -4.473 -1.824 8.915 0.00 0.00 +0.006 NA ATOM 17 H LIG 1 -4.104 -2.514 9.568 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -5.157 -1.280 9.438 0.00 0.00 +0.000 HD ENDBRANCH 14 16 ENDBRANCH 5 14 TORSDOF 5 ENDMDL MODEL 5543 REMARK Name = DCSD006151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.209 -1.581 0.076 0.00 0.00 +0.263 A ATOM 2 S LIG 1 6.356 -1.597 -1.200 0.00 0.00 -0.027 S ATOM 3 C LIG 1 7.432 -0.698 -0.212 0.00 0.00 +0.074 A ATOM 4 C LIG 1 6.843 -0.455 1.011 0.00 0.00 +0.111 A ATOM 5 N LIG 1 5.568 -0.960 1.178 0.00 0.00 -0.203 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 8.778 -0.262 -0.616 0.00 0.00 +0.130 A ATOM 7 N LIG 1 9.278 -0.540 -1.823 0.00 0.00 -0.077 NA ATOM 8 O LIG 1 10.547 0.028 -1.827 0.00 0.00 -0.356 OA ATOM 9 C LIG 1 10.773 0.627 -0.630 0.00 0.00 +0.174 A ATOM 10 C LIG 1 9.678 0.472 0.178 0.00 0.00 +0.060 A BRANCH 9 11 ATOM 11 C LIG 1 12.077 1.280 -0.459 0.00 0.00 +0.155 C ATOM 12 C LIG 1 12.927 0.698 0.692 0.00 0.00 +0.032 C BRANCH 11 13 ATOM 13 N LIG 1 11.970 2.727 -0.277 0.00 0.00 -0.199 N ATOM 14 H LIG 1 11.127 3.103 0.130 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 12.971 3.593 -0.639 0.00 0.00 +0.242 C ATOM 16 O LIG 1 14.050 3.305 -1.143 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 12.646 5.024 -0.365 0.00 0.00 +0.096 C ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 3 6 BRANCH 1 18 ATOM 18 O LIG 1 3.973 -2.192 -0.049 0.00 0.00 -0.431 OA BRANCH 18 20 ATOM 19 C LIG 1 2.228 -1.070 1.132 0.00 0.00 +0.041 A ATOM 20 C LIG 1 3.127 -2.130 1.015 0.00 0.00 +0.148 A ATOM 21 C LIG 1 3.157 -3.129 1.989 0.00 0.00 +0.041 A ATOM 22 C LIG 1 2.289 -3.067 3.079 0.00 0.00 +0.040 A ATOM 23 C LIG 1 1.390 -2.007 3.195 0.00 0.00 +0.139 A ATOM 24 C LIG 1 1.360 -1.008 2.222 0.00 0.00 +0.040 A BRANCH 23 25 ATOM 25 O LIG 1 0.542 -1.946 4.259 0.00 0.00 -0.479 OA BRANCH 25 26 ATOM 26 C LIG 1 1.132 -1.885 5.556 0.00 0.00 +0.166 C ATOM 27 C LIG 1 0.702 -3.103 6.360 0.00 0.00 +0.047 C ATOM 28 C LIG 1 0.722 -0.586 6.232 0.00 0.00 +0.047 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 7 ENDMDL MODEL 5544 REMARK Name = DCSD006152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.789 -1.216 -0.244 0.00 0.00 +0.024 A ATOM 2 C LIG 1 2.933 -1.687 0.400 0.00 0.00 +0.101 A ATOM 3 N LIG 1 3.297 -1.423 1.679 0.00 0.00 -0.222 NA ATOM 4 C LIG 1 2.425 -0.622 2.338 0.00 0.00 +0.200 A ATOM 5 N LIG 1 2.522 -0.185 3.633 0.00 0.00 -0.185 NA ATOM 6 C LIG 1 1.441 0.551 3.780 0.00 0.00 +0.287 A ATOM 7 O LIG 1 0.629 0.639 2.686 0.00 0.00 -0.429 OA ATOM 8 C LIG 1 1.272 -0.123 1.755 0.00 0.00 +0.183 A ATOM 9 C LIG 1 0.902 -0.394 0.449 0.00 0.00 +0.042 A ENDROOT TORSDOF 0 ENDMDL MODEL 5545 REMARK Name = DCSD006153 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.563 -4.154 -2.981 0.00 0.00 +0.011 A ATOM 2 C LIG 1 1.199 -3.040 -2.433 0.00 0.00 +0.050 A ATOM 3 C LIG 1 0.780 -2.532 -1.204 0.00 0.00 +0.079 A ATOM 4 C LIG 1 -0.275 -3.138 -0.521 0.00 0.00 +0.181 A ATOM 5 F LIG 1 -0.686 -2.659 0.661 0.00 0.00 -0.201 F ATOM 6 C LIG 1 -0.911 -4.252 -1.069 0.00 0.00 +0.175 A ATOM 7 F LIG 1 -1.924 -4.827 -0.405 0.00 0.00 -0.202 F ATOM 8 C LIG 1 -0.492 -4.760 -2.299 0.00 0.00 +0.109 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 2.337 -2.405 -3.193 0.00 0.00 +0.261 C ATOM 10 O LIG 1 3.375 -3.379 -3.336 0.00 0.00 -0.327 OA ATOM 11 C LIG 1 4.484 -2.845 -4.062 0.00 0.00 +0.147 C ATOM 12 C LIG 1 4.035 -2.324 -5.440 0.00 0.00 +0.055 C ATOM 13 C LIG 1 5.199 -1.610 -6.137 0.00 0.00 +0.005 C ATOM 14 C LIG 1 3.570 -3.506 -6.312 0.00 0.00 +0.005 C ATOM 15 C LIG 1 2.864 -1.345 -5.232 0.00 0.00 +0.147 C ATOM 16 O LIG 1 1.831 -1.948 -4.452 0.00 0.00 -0.327 OA ENDBRANCH 2 9 BRANCH 3 17 ATOM 17 N LIG 1 1.408 -1.416 -0.642 0.00 0.00 -0.301 N ATOM 18 C LIG 1 0.875 -0.085 -0.967 0.00 0.00 +0.120 C ATOM 19 C LIG 1 1.957 0.973 -0.729 0.00 0.00 +0.135 C ATOM 20 O LIG 1 2.454 0.870 0.609 0.00 0.00 -0.355 OA ATOM 21 C LIG 1 3.083 -0.396 0.829 0.00 0.00 +0.135 C ATOM 22 C LIG 1 3.672 -0.386 2.232 0.00 0.00 +0.034 C ATOM 23 C LIG 1 1.399 2.378 -0.911 0.00 0.00 +0.034 C ATOM 24 C LIG 1 2.059 -1.524 0.668 0.00 0.00 +0.120 C ENDBRANCH 3 17 BRANCH 8 25 ATOM 25 C LIG 1 -1.162 -5.936 -2.879 0.00 0.00 +0.390 C ATOM 26 O LIG 1 -2.133 -6.478 -2.231 0.00 0.00 -0.240 OA ATOM 27 O LIG 1 -0.754 -6.383 -4.016 0.00 0.00 -0.240 OA ENDBRANCH 8 25 TORSDOF 3 ENDMDL MODEL 5546 REMARK Name = DCSD006154 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.101 A ATOM 2 N LIG 1 1.761 -2.321 4.693 0.00 0.00 -0.231 NA ATOM 3 C LIG 1 1.720 -2.345 6.040 0.00 0.00 +0.157 A ATOM 4 CL LIG 1 1.730 -3.897 6.758 0.00 0.00 -0.060 Cl ATOM 5 C LIG 1 1.675 -1.190 6.789 0.00 0.00 +0.130 A ATOM 6 N LIG 1 1.669 0.031 6.217 0.00 0.00 -0.238 NA ATOM 7 C LIG 1 1.709 0.055 4.870 0.00 0.00 +0.118 A ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 10 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 11 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 12 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.002 A ATOM 13 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDBRANCH 1 11 TORSDOF 1 ENDMDL MODEL 5547 REMARK Name = DCSD006155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.813 -0.586 1.661 0.00 0.00 +0.026 C ATOM 2 C LIG 1 -0.534 -0.047 1.705 0.00 0.00 +0.084 C ATOM 3 C LIG 1 -1.072 0.605 0.658 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.236 0.870 -0.561 0.00 0.00 +0.171 C ATOM 5 N LIG 1 0.914 -0.015 -0.642 0.00 0.00 -0.270 N ATOM 6 C LIG 1 0.958 -0.497 -1.813 0.00 0.00 +0.207 C ATOM 7 N LIG 1 -0.098 -0.079 -2.594 0.00 0.00 -0.125 NA ATOM 8 N LIG 1 -0.885 0.609 -1.864 0.00 0.00 -0.128 NA ATOM 9 C LIG 1 1.483 -0.600 0.493 0.00 0.00 +0.083 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -1.342 -0.259 2.957 0.00 0.00 +0.388 C ATOM 11 O LIG 1 -2.189 0.646 3.217 0.00 0.00 -0.241 OA ATOM 12 O LIG 1 -1.079 -1.317 3.602 0.00 0.00 -0.241 OA ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 5548 REMARK Name = DCSD006156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.425 3.169 -0.202 0.00 0.00 +0.004 A ATOM 2 C LIG 1 0.707 1.965 -0.330 0.00 0.00 -0.008 A ATOM 3 C LIG 1 1.452 0.740 -0.781 0.00 0.00 +0.047 C ATOM 4 C LIG 1 0.809 -0.572 -0.269 0.00 0.00 +0.164 C ATOM 5 C LIG 1 -0.715 -0.557 -0.603 0.00 0.00 +0.117 C ATOM 6 N LIG 1 -1.391 0.720 -0.235 0.00 0.00 -0.304 N ATOM 7 C LIG 1 -2.820 0.763 -0.589 0.00 0.00 +0.120 C ATOM 8 C LIG 1 -3.532 -0.443 0.021 0.00 0.00 +0.135 C ATOM 9 O LIG 1 -2.894 -1.645 -0.412 0.00 0.00 -0.355 OA ATOM 10 C LIG 1 -4.987 -0.506 -0.423 0.00 0.00 +0.034 C ATOM 11 C LIG 1 -1.534 -1.714 0.049 0.00 0.00 +0.134 C ATOM 12 C LIG 1 -1.060 -3.122 -0.287 0.00 0.00 +0.034 C ATOM 13 C LIG 1 1.529 -1.649 -1.095 0.00 0.00 +0.259 C ATOM 14 O LIG 1 1.178 -1.962 -2.234 0.00 0.00 -0.272 OA ATOM 15 N LIG 1 2.668 -2.184 -0.515 0.00 0.00 -0.125 N ATOM 16 H LIG 1 3.220 -2.809 -1.097 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 3.103 -2.018 0.791 0.00 0.00 +0.352 C ATOM 18 O LIG 1 4.142 -2.530 1.211 0.00 0.00 -0.248 OA ATOM 19 N LIG 1 2.262 -1.273 1.604 0.00 0.00 -0.125 N ATOM 20 H LIG 1 2.551 -1.162 2.572 0.00 0.00 +0.000 HD ATOM 21 C LIG 1 1.072 -0.661 1.244 0.00 0.00 +0.259 C ATOM 22 O LIG 1 0.324 -0.166 2.088 0.00 0.00 -0.272 OA ATOM 23 C LIG 1 -0.679 1.910 -0.089 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -1.283 3.106 0.352 0.00 0.00 +0.044 A ATOM 25 C LIG 1 -0.565 4.299 0.495 0.00 0.00 +0.146 A ATOM 26 F LIG 1 -1.205 5.400 0.917 0.00 0.00 -0.204 F ATOM 27 C LIG 1 0.790 4.333 0.209 0.00 0.00 +0.081 A ENDROOT BRANCH 27 28 ATOM 28 C LIG 1 1.539 5.558 0.345 0.00 0.00 +0.232 A ATOM 29 O LIG 1 2.863 5.466 0.045 0.00 0.00 -0.432 OA ATOM 30 C LIG 1 3.325 6.731 0.250 0.00 0.00 +0.196 A ATOM 31 C LIG 1 2.268 7.506 0.657 0.00 0.00 +0.100 A ATOM 32 N LIG 1 1.125 6.749 0.715 0.00 0.00 -0.212 NA BRANCH 31 33 ATOM 33 C LIG 1 2.251 8.934 1.001 0.00 0.00 +0.049 C ATOM 34 C LIG 1 2.527 9.199 2.488 0.00 0.00 +0.007 C ENDBRANCH 31 33 ENDBRANCH 27 28 TORSDOF 2 ENDMDL MODEL 5549 REMARK Name = DCSD006157 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.425 3.169 -0.202 0.00 0.00 -0.001 A ATOM 2 C LIG 1 0.707 1.965 -0.330 0.00 0.00 -0.005 A ATOM 3 C LIG 1 1.452 0.740 -0.781 0.00 0.00 +0.047 C ATOM 4 C LIG 1 0.809 -0.572 -0.269 0.00 0.00 +0.164 C ATOM 5 C LIG 1 -0.715 -0.557 -0.603 0.00 0.00 +0.119 C ATOM 6 N LIG 1 -1.391 0.720 -0.235 0.00 0.00 -0.302 N ATOM 7 C LIG 1 -2.820 0.763 -0.589 0.00 0.00 +0.120 C ATOM 8 C LIG 1 -3.532 -0.443 0.021 0.00 0.00 +0.135 C ATOM 9 O LIG 1 -2.894 -1.645 -0.412 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 -4.987 -0.506 -0.423 0.00 0.00 +0.034 C ATOM 11 C LIG 1 -1.534 -1.714 0.049 0.00 0.00 +0.167 C ATOM 12 C LIG 1 1.529 -1.649 -1.095 0.00 0.00 +0.259 C ATOM 13 O LIG 1 1.178 -1.962 -2.234 0.00 0.00 -0.272 OA ATOM 14 N LIG 1 2.668 -2.184 -0.515 0.00 0.00 -0.125 N ATOM 15 H LIG 1 3.219 -2.809 -1.096 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 3.103 -2.018 0.791 0.00 0.00 +0.352 C ATOM 17 O LIG 1 4.142 -2.530 1.211 0.00 0.00 -0.248 OA ATOM 18 N LIG 1 2.262 -1.273 1.604 0.00 0.00 -0.125 N ATOM 19 H LIG 1 2.551 -1.162 2.572 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 1.072 -0.661 1.244 0.00 0.00 +0.259 C ATOM 21 O LIG 1 0.324 -0.166 2.088 0.00 0.00 -0.272 OA ATOM 22 C LIG 1 -0.679 1.910 -0.089 0.00 0.00 +0.074 A ATOM 23 C LIG 1 -1.283 3.106 0.352 0.00 0.00 +0.180 A ATOM 24 F LIG 1 -2.557 3.147 0.766 0.00 0.00 -0.201 F ATOM 25 C LIG 1 -0.565 4.299 0.495 0.00 0.00 +0.169 A ATOM 26 F LIG 1 -1.200 5.396 0.932 0.00 0.00 -0.202 F ATOM 27 C LIG 1 0.790 4.333 0.209 0.00 0.00 +0.033 A ENDROOT BRANCH 27 28 ATOM 28 C LIG 1 1.541 5.561 0.347 0.00 0.00 +0.041 A ATOM 29 C LIG 1 1.237 6.694 -0.379 0.00 0.00 +0.102 A ATOM 30 N LIG 1 1.915 7.856 -0.276 0.00 0.00 -0.229 NA ATOM 31 C LIG 1 2.935 7.842 0.603 0.00 0.00 +0.140 A ATOM 32 N LIG 1 3.331 6.806 1.368 0.00 0.00 -0.229 NA ATOM 33 C LIG 1 3.709 9.109 0.746 0.00 0.00 +0.074 C ATOM 34 C LIG 1 2.609 5.677 1.214 0.00 0.00 +0.102 A ENDBRANCH 27 28 BRANCH 11 35 ATOM 35 C LIG 1 -1.060 -3.122 -0.287 0.00 0.00 +0.213 C BRANCH 35 36 ATOM 36 O LIG 1 -1.891 -4.052 0.384 0.00 0.00 -0.218 OA ATOM 37 H LIG 1 -1.569 -4.940 0.153 0.00 0.00 +0.000 HD ENDBRANCH 35 36 ENDBRANCH 11 35 TORSDOF 3 ENDMDL MODEL 5550 REMARK Name = DCSD006158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.392 1.481 0.578 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -0.200 0.613 0.183 0.00 0.00 +0.155 C ATOM 3 O LIG 1 -0.607 -0.711 -0.237 0.00 0.00 -0.475 OA ATOM 4 C LIG 1 -1.599 -1.274 0.573 0.00 0.00 +0.177 C ATOM 5 C LIG 1 -2.815 -0.415 0.474 0.00 0.00 +0.142 C ATOM 6 N LIG 1 -3.914 -1.023 0.159 0.00 0.00 -0.166 NA ATOM 7 N LIG 1 -3.436 -2.358 -0.102 0.00 0.00 -0.250 N ATOM 8 C LIG 1 -2.174 -2.531 0.067 0.00 0.00 +0.133 C ATOM 9 C LIG 1 0.511 1.246 -1.033 0.00 0.00 +0.066 C ATOM 10 C LIG 1 1.797 0.500 -1.401 0.00 0.00 +0.101 C ATOM 11 N LIG 1 2.680 0.373 -0.238 0.00 0.00 -0.246 N ATOM 12 C LIG 1 2.076 -0.229 0.950 0.00 0.00 +0.101 C ATOM 13 C LIG 1 4.034 0.723 -0.242 0.00 0.00 +0.405 C ATOM 14 O LIG 1 4.795 0.561 0.710 0.00 0.00 -0.226 OA ATOM 15 C LIG 1 0.804 0.517 1.354 0.00 0.00 +0.066 C ATOM 16 C LIG 1 -2.647 1.026 0.706 0.00 0.00 +0.097 C ENDROOT BRANCH 7 17 ATOM 17 C LIG 1 -4.431 -3.333 -0.548 0.00 0.00 +0.087 C ATOM 18 C LIG 1 -4.458 -4.471 0.471 0.00 0.00 +0.024 C ATOM 19 C LIG 1 -4.000 -3.836 -1.926 0.00 0.00 +0.024 C ATOM 20 C LIG 1 -5.785 -2.627 -0.619 0.00 0.00 +0.024 C ENDBRANCH 7 17 BRANCH 16 21 ATOM 21 C LIG 1 -3.735 1.949 1.014 0.00 0.00 +0.343 C ATOM 22 O LIG 1 -3.749 3.124 0.672 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 O LIG 1 -4.688 1.287 1.721 0.00 0.00 -0.441 OA ATOM 24 C LIG 1 -5.829 2.064 2.100 0.00 0.00 +0.256 C ENDBRANCH 21 23 ENDBRANCH 16 21 BRANCH 13 25 ATOM 25 O LIG 1 4.433 1.272 -1.432 0.00 0.00 -0.442 OA BRANCH 25 26 ATOM 26 C LIG 1 5.810 1.658 -1.519 0.00 0.00 +0.138 C ATOM 27 C LIG 1 6.087 2.715 -0.451 0.00 0.00 +0.044 C ATOM 28 C LIG 1 6.039 2.232 -2.915 0.00 0.00 +0.044 C ATOM 29 C LIG 1 6.677 0.419 -1.297 0.00 0.00 +0.044 C ENDBRANCH 25 26 ENDBRANCH 13 25 TORSDOF 5 ENDMDL MODEL 5551 REMARK Name = DCSD006159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.859 0.024 0.503 0.00 0.00 +0.027 C ATOM 2 C LIG 1 0.917 -0.566 1.443 0.00 0.00 +0.080 C ATOM 3 C LIG 1 -0.347 -0.846 1.069 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -0.773 -0.631 -0.355 0.00 0.00 +0.166 C ATOM 5 N LIG 1 0.084 0.310 -1.062 0.00 0.00 -0.209 N ATOM 6 N LIG 1 -0.544 1.213 -1.795 0.00 0.00 -0.141 NA ATOM 7 C LIG 1 -1.839 0.908 -1.403 0.00 0.00 +0.221 C ATOM 8 N LIG 1 -2.094 -0.038 -0.539 0.00 0.00 -0.203 NA ATOM 9 C LIG 1 1.424 0.478 -0.685 0.00 0.00 +0.102 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 1.312 -0.854 2.823 0.00 0.00 +0.342 C ATOM 11 O LIG 1 0.840 -1.764 3.487 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 2.260 0.042 3.201 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 2.752 -0.111 4.536 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 5552 REMARK Name = DCSD006160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.456 0.988 0.904 0.00 0.00 +0.092 C ATOM 2 N LIG 1 0.767 -0.230 0.318 0.00 0.00 -0.255 N ATOM 3 C LIG 1 0.222 -0.599 -0.966 0.00 0.00 +0.257 C ATOM 4 N LIG 1 0.351 -2.075 -0.908 0.00 0.00 -0.108 NA ATOM 5 N LIG 1 1.036 -2.397 0.119 0.00 0.00 -0.124 NA ATOM 6 N LIG 1 -1.130 -0.092 -1.223 0.00 0.00 -0.208 NA ATOM 7 C LIG 1 -1.418 1.004 -0.596 0.00 0.00 +0.110 C ATOM 8 C LIG 1 1.239 -1.263 0.874 0.00 0.00 +0.208 C ATOM 9 C LIG 1 -0.581 1.696 0.432 0.00 0.00 +0.112 C ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -0.942 2.969 1.047 0.00 0.00 +0.344 C ATOM 11 O LIG 1 -0.346 3.459 1.998 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 -2.015 3.486 0.394 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 -2.491 4.743 0.884 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 9 10 TORSDOF 2 ENDMDL MODEL 5553 REMARK Name = DCSD006161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.872 -3.945 3.434 0.00 0.00 +0.310 C ATOM 2 O LIG 1 0.632 -3.206 3.207 0.00 0.00 -0.439 OA ATOM 3 C LIG 1 0.953 -2.392 2.167 0.00 0.00 +0.177 A ATOM 4 C LIG 1 2.248 -2.570 1.752 0.00 0.00 +0.177 A ATOM 5 C LIG 1 2.783 -1.845 0.708 0.00 0.00 +0.047 A ATOM 6 C LIG 1 1.957 -0.912 0.077 0.00 0.00 +0.085 A ATOM 7 C LIG 1 0.629 -0.730 0.502 0.00 0.00 +0.044 A ATOM 8 BR LIG 1 -0.515 0.530 -0.340 0.00 0.00 -0.049 Br ATOM 9 C LIG 1 0.114 -1.479 1.562 0.00 0.00 +0.047 A ATOM 10 O LIG 1 2.895 -3.516 2.483 0.00 0.00 -0.439 OA ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 1.122 -8.123 2.875 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.385 -7.598 2.601 0.00 0.00 -0.000 A ATOM 13 C LIG 1 2.629 -6.237 2.783 0.00 0.00 +0.003 A ATOM 14 C LIG 1 1.610 -5.401 3.239 0.00 0.00 +0.058 A ATOM 15 C LIG 1 0.347 -5.925 3.514 0.00 0.00 +0.003 A ATOM 16 C LIG 1 0.103 -7.287 3.332 0.00 0.00 -0.000 A ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 C LIG 1 2.353 -3.669 4.819 0.00 0.00 +0.058 A ATOM 18 C LIG 1 1.437 -3.384 5.831 0.00 0.00 +0.003 A ATOM 19 C LIG 1 1.886 -3.126 7.126 0.00 0.00 -0.000 A ATOM 20 C LIG 1 3.252 -3.154 7.409 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.168 -3.439 6.397 0.00 0.00 -0.000 A ATOM 22 C LIG 1 3.719 -3.697 5.102 0.00 0.00 +0.003 A ENDBRANCH 1 17 BRANCH 6 23 ATOM 23 C LIG 1 2.524 -0.146 -1.027 0.00 0.00 +0.342 C ATOM 24 O LIG 1 2.618 1.086 -1.045 0.00 0.00 -0.245 OA BRANCH 23 25 ATOM 25 O LIG 1 2.940 -0.964 -2.040 0.00 0.00 -0.441 OA ATOM 26 C LIG 1 3.518 -0.328 -3.185 0.00 0.00 +0.256 C ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 4 ENDMDL MODEL 5554 REMARK Name = DCSD006162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.872 -3.945 3.434 0.00 0.00 +0.310 C ATOM 2 O LIG 1 0.632 -3.206 3.207 0.00 0.00 -0.439 OA ATOM 3 C LIG 1 0.953 -2.392 2.167 0.00 0.00 +0.176 A ATOM 4 C LIG 1 2.248 -2.570 1.752 0.00 0.00 +0.177 A ATOM 5 C LIG 1 2.783 -1.845 0.708 0.00 0.00 +0.043 A ATOM 6 C LIG 1 1.957 -0.912 0.077 0.00 0.00 +0.034 A ATOM 7 C LIG 1 0.629 -0.730 0.502 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -0.258 0.269 -0.169 0.00 0.00 +0.031 C ATOM 9 C LIG 1 0.114 -1.479 1.562 0.00 0.00 +0.036 A ATOM 10 O LIG 1 2.895 -3.516 2.483 0.00 0.00 -0.439 OA ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 1.120 -8.123 2.876 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.383 -7.599 2.601 0.00 0.00 -0.000 A ATOM 13 C LIG 1 2.628 -6.237 2.783 0.00 0.00 +0.003 A ATOM 14 C LIG 1 1.610 -5.401 3.240 0.00 0.00 +0.058 A ATOM 15 C LIG 1 0.347 -5.925 3.514 0.00 0.00 +0.003 A ATOM 16 C LIG 1 0.102 -7.286 3.333 0.00 0.00 -0.000 A ENDBRANCH 1 14 BRANCH 1 17 ATOM 17 C LIG 1 2.354 -3.670 4.819 0.00 0.00 +0.058 A ATOM 18 C LIG 1 1.438 -3.384 5.831 0.00 0.00 +0.003 A ATOM 19 C LIG 1 1.888 -3.127 7.126 0.00 0.00 -0.000 A ATOM 20 C LIG 1 3.254 -3.154 7.409 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.170 -3.440 6.396 0.00 0.00 -0.000 A ATOM 22 C LIG 1 3.720 -3.697 5.101 0.00 0.00 +0.003 A ENDBRANCH 1 17 BRANCH 6 23 ATOM 23 C LIG 1 2.502 -0.133 -1.028 0.00 0.00 +0.173 C ATOM 24 O LIG 1 2.590 1.095 -1.047 0.00 0.00 -0.291 OA ATOM 25 C LIG 1 2.996 -0.887 -2.227 0.00 0.00 +0.077 C ENDBRANCH 6 23 TORSDOF 3 ENDMDL MODEL 5555 REMARK Name = DCSD006163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.108 2.688 1.940 0.00 0.00 +0.310 C ATOM 2 O LIG 1 -0.540 2.588 0.635 0.00 0.00 -0.439 OA ATOM 3 C LIG 1 -0.304 1.297 0.276 0.00 0.00 +0.176 A ATOM 4 C LIG 1 0.421 0.620 1.236 0.00 0.00 +0.177 A ATOM 5 C LIG 1 0.782 -0.704 1.088 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.363 -1.302 -0.089 0.00 0.00 +0.081 A ATOM 7 C LIG 1 0.600 -2.670 -0.525 0.00 0.00 +0.344 C ATOM 8 O LIG 1 -0.004 -2.792 -1.750 0.00 0.00 -0.412 OA ATOM 9 C LIG 1 -0.639 -1.568 -2.195 0.00 0.00 +0.369 C ATOM 10 O LIG 1 -0.148 -1.149 -3.335 0.00 0.00 -0.165 OA ATOM 11 O LIG 1 1.208 -3.531 0.078 0.00 0.00 -0.245 OA ATOM 12 C LIG 1 -0.376 -0.638 -1.068 0.00 0.00 +0.064 A ATOM 13 C LIG 1 -0.721 0.699 -0.899 0.00 0.00 +0.043 A ATOM 14 O LIG 1 0.719 1.411 2.301 0.00 0.00 -0.439 OA ENDROOT BRANCH 1 18 ATOM 15 C LIG 1 3.165 5.679 1.744 0.00 0.00 +0.000 A ATOM 16 C LIG 1 2.033 5.785 0.936 0.00 0.00 -0.000 A ATOM 17 C LIG 1 1.037 4.810 1.000 0.00 0.00 +0.003 A ATOM 18 C LIG 1 1.174 3.730 1.872 0.00 0.00 +0.058 A ATOM 19 C LIG 1 2.306 3.624 2.680 0.00 0.00 +0.003 A ATOM 20 C LIG 1 3.302 4.599 2.616 0.00 0.00 -0.000 A ENDBRANCH 1 18 BRANCH 1 21 ATOM 21 C LIG 1 -0.918 3.040 2.964 0.00 0.00 +0.058 A ATOM 22 C LIG 1 -0.763 2.611 4.282 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -1.722 2.940 5.240 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -2.836 3.698 4.880 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.991 4.127 3.562 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -2.032 3.798 2.604 0.00 0.00 +0.003 A ENDBRANCH 1 21 BRANCH 9 27 ATOM 27 C LIG 1 -2.081 -1.885 -2.398 0.00 0.00 +0.389 C ATOM 28 O LIG 1 -2.550 -3.013 -2.334 0.00 0.00 -0.243 OA BRANCH 27 29 ATOM 29 O LIG 1 -2.768 -0.736 -2.658 0.00 0.00 -0.439 OA BRANCH 29 30 ATOM 30 C LIG 1 -4.174 -0.896 -2.874 0.00 0.00 +0.214 C BRANCH 30 31 ATOM 31 C LIG 1 -4.708 0.116 -3.869 0.00 0.00 +0.022 A ATOM 32 C LIG 1 -4.108 1.371 -3.978 0.00 0.00 -0.001 A ATOM 33 C LIG 1 -4.599 2.302 -4.892 0.00 0.00 -0.000 A ATOM 34 C LIG 1 -5.691 1.979 -5.698 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.292 0.725 -5.589 0.00 0.00 -0.000 A ATOM 36 C LIG 1 -5.800 -0.206 -4.675 0.00 0.00 -0.001 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -4.911 -0.868 -1.551 0.00 0.00 +0.022 A ATOM 38 C LIG 1 -4.402 -0.124 -0.486 0.00 0.00 -0.001 A ATOM 39 C LIG 1 -5.080 -0.099 0.733 0.00 0.00 -0.000 A ATOM 40 C LIG 1 -6.267 -0.816 0.886 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.775 -1.560 -0.179 0.00 0.00 -0.000 A ATOM 42 C LIG 1 -6.097 -1.585 -1.398 0.00 0.00 -0.001 A ENDBRANCH 30 37 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 9 27 TORSDOF 7 ENDMDL MODEL 5556 REMARK Name = DCSD006164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.045 -2.228 -0.094 0.00 0.00 +0.269 C ATOM 2 O LIG 1 4.699 -1.595 -0.935 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 4.349 -3.546 0.281 0.00 0.00 -0.175 N ATOM 4 H LIG 1 3.738 -3.958 0.982 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 2.173 -0.624 -0.002 0.00 0.00 +0.007 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.056 A ATOM 7 C LIG 1 2.591 -2.064 1.892 0.00 0.00 +0.007 A ATOM 8 C LIG 1 1.512 -1.491 2.566 0.00 0.00 +0.030 A ATOM 9 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 10 F LIG 1 -0.272 0.067 2.602 0.00 0.00 -0.204 F ATOM 11 C LIG 1 1.094 -0.051 0.671 0.00 0.00 +0.030 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 5.397 -4.377 -0.188 0.00 0.00 +0.074 A ATOM 13 C LIG 1 5.538 -5.672 0.311 0.00 0.00 +0.018 A ATOM 14 C LIG 1 6.569 -6.490 -0.152 0.00 0.00 +0.013 A ATOM 15 C LIG 1 7.459 -6.013 -1.114 0.00 0.00 +0.058 A ATOM 16 CL LIG 1 8.732 -7.022 -1.685 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 7.319 -4.718 -1.613 0.00 0.00 +0.013 A ATOM 18 C LIG 1 6.288 -3.900 -1.150 0.00 0.00 +0.018 A ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 5557 REMARK Name = DCSD006165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.763 -2.473 4.226 0.00 0.00 +0.250 C ATOM 2 O LIG 1 2.713 -2.120 4.755 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 4.862 -3.063 4.846 0.00 0.00 -0.178 N ATOM 4 H LIG 1 5.649 -3.290 4.243 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 5.011 -3.383 6.216 0.00 0.00 +0.080 A ATOM 6 C LIG 1 6.174 -3.976 6.707 0.00 0.00 +0.051 A ATOM 7 BR LIG 1 7.637 -4.394 5.572 0.00 0.00 -0.048 Br ATOM 8 C LIG 1 6.284 -4.277 8.065 0.00 0.00 +0.019 A ATOM 9 C LIG 1 5.231 -3.984 8.931 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 5.366 -4.356 10.606 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 4.068 -3.391 8.441 0.00 0.00 +0.013 A ATOM 12 C LIG 1 3.958 -3.091 7.083 0.00 0.00 +0.018 A ENDBRANCH 3 5 BRANCH 1 13 ATOM 13 C LIG 1 4.011 -2.300 2.731 0.00 0.00 +0.114 C BRANCH 13 16 ATOM 14 C LIG 1 1.129 -1.027 0.664 0.00 0.00 -0.000 A ATOM 15 C LIG 1 2.289 -1.075 1.436 0.00 0.00 -0.003 A ATOM 16 C LIG 1 2.763 -2.299 1.909 0.00 0.00 -0.007 A ATOM 17 C LIG 1 2.075 -3.475 1.610 0.00 0.00 +0.031 A ATOM 18 BR LIG 1 2.678 -5.162 2.232 0.00 0.00 -0.049 Br ATOM 19 C LIG 1 0.914 -3.427 0.838 0.00 0.00 +0.006 A ATOM 20 C LIG 1 0.441 -2.203 0.365 0.00 0.00 +0.001 A ENDBRANCH 13 16 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 5558 REMARK Name = DCSD006166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.452 -2.308 4.789 0.00 0.00 +0.250 C ATOM 2 O LIG 1 3.008 -3.159 4.102 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 2.356 -2.277 6.178 0.00 0.00 -0.179 N ATOM 4 H LIG 1 1.854 -1.486 6.576 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.874 -3.217 7.100 0.00 0.00 +0.073 A ATOM 6 C LIG 1 3.576 -4.331 6.640 0.00 0.00 +0.018 A ATOM 7 C LIG 1 4.088 -5.257 7.549 0.00 0.00 +0.013 A ATOM 8 C LIG 1 3.898 -5.069 8.918 0.00 0.00 +0.058 A ATOM 9 CL LIG 1 4.529 -6.212 10.039 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 3.196 -3.955 9.378 0.00 0.00 +0.013 A ATOM 11 C LIG 1 2.684 -3.029 8.469 0.00 0.00 +0.018 A ENDBRANCH 3 5 BRANCH 1 12 ATOM 12 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.114 C BRANCH 12 16 ATOM 13 C LIG 1 -1.443 -2.122 1.509 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.699 -1.928 2.867 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -0.657 -1.595 3.732 0.00 0.00 -0.004 A ATOM 16 C LIG 1 0.641 -1.457 3.240 0.00 0.00 -0.013 A ATOM 17 C LIG 1 0.897 -1.651 1.883 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -0.145 -1.984 1.017 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 1 12 TORSDOF 3 ENDMDL MODEL 5559 REMARK Name = DCSD006167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 10.401 -23.140 0.000 0.00 0.00 +0.000 C ATOM 2 C LIG 1 10.401 -21.617 0.000 0.00 0.00 +0.000 C ATOM 3 N LIG 1 11.720 -20.856 0.000 0.00 0.00 +0.000 N ATOM 4 C LIG 1 11.720 -19.333 0.000 0.00 0.00 +0.000 C ATOM 5 C LIG 1 13.039 -21.617 0.000 0.00 0.00 +0.000 C ATOM 6 O LIG 1 14.358 -20.856 0.000 0.00 0.00 +0.000 OA ATOM 7 C LIG 1 13.039 -23.140 0.000 0.00 0.00 +0.000 C ATOM 8 C LIG 1 11.720 -23.902 0.000 0.00 0.00 +0.000 C ENDROOT BRANCH 1 9 ATOM 9 XX LIG 1 9.082 -23.902 0.000 0.00 0.00 +0.000 Xx ATOM 10 O LIG 1 8.307 -24.349 -1.232 0.00 0.00 +0.000 OA ATOM 11 C LIG 1 7.052 -25.074 -0.761 0.00 0.00 +0.000 C ATOM 12 C LIG 1 6.516 -25.384 -2.153 0.00 0.00 +0.000 C ATOM 13 C LIG 1 5.741 -25.831 -0.921 0.00 0.00 +0.000 C ATOM 14 C LIG 1 7.052 -25.074 0.761 0.00 0.00 +0.000 C ATOM 15 C LIG 1 5.741 -25.831 0.921 0.00 0.00 +0.000 C ATOM 16 C LIG 1 6.516 -25.383 2.153 0.00 0.00 +0.000 C ATOM 17 O LIG 1 8.307 -24.349 1.232 0.00 0.00 +0.000 OA ENDBRANCH 1 9 BRANCH 7 18 ATOM 18 N LIG 1 14.358 -23.902 0.000 0.00 0.00 +0.000 N ATOM 19 H LIG 1 14.779 -23.969 -0.881 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 14.856 -24.418 1.135 0.00 0.00 +0.000 A ATOM 21 N LIG 1 14.169 -24.250 2.284 0.00 0.00 +0.000 NA ATOM 22 C LIG 1 14.739 -24.798 3.373 0.00 0.00 +0.000 A ATOM 23 N LIG 1 15.899 -25.480 3.423 0.00 0.00 +0.000 NA ATOM 24 C LIG 1 16.534 -25.611 2.240 0.00 0.00 +0.000 A ATOM 25 C LIG 1 16.055 -25.096 1.052 0.00 0.00 +0.000 A ENDBRANCH 18 20 ENDBRANCH 7 18 TORSDOF 3 ENDMDL MODEL 5560 REMARK Name = DCSD006168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.269 C ATOM 2 O LIG 1 4.684 -3.176 0.385 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 4.318 -1.679 -1.357 0.00 0.00 -0.175 N ATOM 4 H LIG 1 3.724 -0.903 -1.639 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.011 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.056 A ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 8 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.048 A ATOM 9 C LIG 1 1.784 -1.118 4.170 0.00 0.00 +0.037 C ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.286 A ATOM 11 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A BRANCH 10 12 ATOM 12 N LIG 1 -0.346 0.106 2.620 0.00 0.00 +0.081 N ATOM 13 O LIG 1 -0.289 1.319 2.935 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -1.348 -0.603 2.873 0.00 0.00 -0.576 OA ENDBRANCH 10 12 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 5.314 -2.064 -2.289 0.00 0.00 +0.074 A ATOM 16 C LIG 1 5.431 -1.389 -3.504 0.00 0.00 +0.018 A ATOM 17 C LIG 1 6.411 -1.768 -4.421 0.00 0.00 +0.013 A ATOM 18 C LIG 1 7.275 -2.822 -4.123 0.00 0.00 +0.058 A ATOM 19 CL LIG 1 8.485 -3.290 -5.255 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 7.158 -3.497 -2.908 0.00 0.00 +0.013 A ATOM 21 C LIG 1 6.178 -3.118 -1.991 0.00 0.00 +0.018 A ENDBRANCH 3 15 TORSDOF 3 ENDMDL MODEL 5561 REMARK Name = DCSD006169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.138 -0.054 4.756 0.00 0.00 -0.175 N ATOM 2 H LIG 1 0.705 0.623 4.133 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.798 -1.123 4.133 0.00 0.00 +0.270 C ATOM 4 O LIG 1 2.373 -2.025 4.754 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 1.559 -0.670 7.075 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.997 0.203 6.143 0.00 0.00 +0.074 A ATOM 7 C LIG 1 0.297 1.329 6.576 0.00 0.00 +0.018 A ATOM 8 C LIG 1 0.159 1.582 7.941 0.00 0.00 +0.013 A ATOM 9 C LIG 1 0.720 0.709 8.873 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 0.549 1.020 10.557 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 1.420 -0.417 8.440 0.00 0.00 +0.013 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.072 A ATOM 13 C LIG 1 1.264 -2.112 1.907 0.00 0.00 +0.062 A ATOM 14 CL LIG 1 0.566 -3.512 2.638 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 1.285 -2.028 0.514 0.00 0.00 +0.018 A ATOM 16 C LIG 1 1.841 -0.910 -0.109 0.00 0.00 +0.076 A ATOM 17 C LIG 1 2.376 0.123 0.660 0.00 0.00 +0.290 A ATOM 18 C LIG 1 2.356 0.039 2.053 0.00 0.00 +0.081 A BRANCH 17 19 ATOM 19 N LIG 1 2.942 1.260 0.026 0.00 0.00 +0.081 N ATOM 20 O LIG 1 3.419 2.178 0.737 0.00 0.00 +0.042 OA ATOM 21 O LIG 1 2.951 1.316 -1.227 0.00 0.00 -0.576 OA ENDBRANCH 17 19 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 5562 REMARK Name = DCSD006170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.870 -0.717 -1.153 0.00 0.00 -0.175 N ATOM 2 H LIG 1 -0.544 -1.680 -1.146 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.250 0.145 -0.239 0.00 0.00 +0.270 C ATOM 4 O LIG 1 -0.537 1.343 -0.128 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -2.407 0.876 -2.170 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -1.895 -0.419 -2.087 0.00 0.00 +0.074 A ATOM 7 C LIG 1 -2.391 -1.420 -2.922 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -3.399 -1.127 -3.840 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -3.911 0.168 -3.923 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 -5.155 0.531 -5.056 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 -3.415 1.169 -3.088 0.00 0.00 +0.013 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.065 A ATOM 13 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.042 A ATOM 14 BR LIG 1 -0.680 0.281 2.920 0.00 0.00 -0.049 Br ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.047 A ATOM 16 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.173 A ATOM 17 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.173 A ATOM 18 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.045 A BRANCH 16 19 ATOM 19 O LIG 1 3.884 -2.230 2.717 0.00 0.00 -0.468 OA ATOM 20 C LIG 1 3.749 -3.616 3.021 0.00 0.00 +0.253 C ENDBRANCH 16 19 BRANCH 17 21 ATOM 21 O LIG 1 3.969 -2.188 -0.061 0.00 0.00 -0.468 OA ATOM 22 C LIG 1 3.936 -2.124 -1.485 0.00 0.00 +0.253 C ENDBRANCH 17 21 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 5563 REMARK Name = DCSD006171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.044 -2.227 -0.098 0.00 0.00 +0.271 C ATOM 2 O LIG 1 3.922 -2.692 -1.240 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 5.265 -2.197 0.593 0.00 0.00 -0.175 N ATOM 4 H LIG 1 5.236 -1.790 1.524 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.083 A ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.147 A ATOM 8 F LIG 1 3.868 -2.222 2.705 0.00 0.00 -0.204 F ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.067 A ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.141 A ATOM 11 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A BRANCH 10 12 ATOM 12 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 -0.268 0.019 4.038 0.00 0.00 +0.253 C ENDBRANCH 10 12 ENDBRANCH 1 6 BRANCH 3 14 ATOM 14 C LIG 1 6.534 -2.660 0.162 0.00 0.00 +0.074 A ATOM 15 C LIG 1 7.642 -2.542 1.000 0.00 0.00 +0.018 A ATOM 16 C LIG 1 8.890 -2.998 0.576 0.00 0.00 +0.013 A ATOM 17 C LIG 1 9.030 -3.572 -0.687 0.00 0.00 +0.058 A ATOM 18 CL LIG 1 10.569 -4.136 -1.211 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 7.921 -3.691 -1.526 0.00 0.00 +0.013 A ATOM 20 C LIG 1 6.673 -3.235 -1.102 0.00 0.00 +0.018 A ENDBRANCH 3 14 TORSDOF 3 ENDMDL MODEL 5564 REMARK Name = DCSD006172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.361 0.114 2.657 0.00 0.00 +0.269 C ATOM 2 O LIG 1 -1.198 -0.577 3.254 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -0.397 1.517 2.636 0.00 0.00 -0.175 N ATOM 4 H LIG 1 0.346 1.971 2.111 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.335 2.383 3.252 0.00 0.00 +0.074 A ATOM 6 C LIG 1 -1.202 3.765 3.115 0.00 0.00 +0.018 A ATOM 7 C LIG 1 -2.126 4.618 3.721 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -3.182 4.088 4.463 0.00 0.00 +0.058 A ATOM 9 CL LIG 1 -4.321 5.140 5.210 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 -3.314 2.707 4.599 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -2.391 1.854 3.994 0.00 0.00 +0.018 A ENDBRANCH 3 5 BRANCH 1 16 ATOM 12 C LIG 1 3.037 -0.348 1.147 0.00 0.00 +0.006 A ATOM 13 C LIG 1 2.922 -1.630 0.610 0.00 0.00 +0.075 A ATOM 14 C LIG 1 1.729 -2.339 0.744 0.00 0.00 +0.290 A ATOM 15 C LIG 1 0.649 -1.766 1.417 0.00 0.00 +0.080 A ATOM 16 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.061 A ATOM 17 C LIG 1 1.958 0.225 1.820 0.00 0.00 +0.005 A BRANCH 14 18 ATOM 18 N LIG 1 1.613 -3.644 0.197 0.00 0.00 +0.081 N ATOM 19 O LIG 1 0.530 -4.265 0.329 0.00 0.00 +0.042 OA ATOM 20 O LIG 1 2.596 -4.141 -0.405 0.00 0.00 -0.576 OA ENDBRANCH 14 18 ENDBRANCH 1 16 TORSDOF 3 ENDMDL MODEL 5565 REMARK Name = DCSD006173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.747 1.358 0.268 0.00 0.00 -0.175 N ATOM 2 H LIG 1 -0.301 1.701 1.115 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.252 0.147 -0.235 0.00 0.00 +0.270 C ATOM 4 O LIG 1 -0.690 -0.398 -1.256 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.068 A ATOM 6 C LIG 1 2.065 -0.742 0.028 0.00 0.00 +0.065 A ATOM 7 CL LIG 1 2.446 -0.379 -1.617 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 3.047 -1.326 0.827 0.00 0.00 +0.043 A ATOM 9 C LIG 1 2.772 -1.632 2.160 0.00 0.00 +0.168 A ATOM 10 F LIG 1 3.715 -2.193 2.927 0.00 0.00 -0.202 F ATOM 11 C LIG 1 1.513 -1.353 2.693 0.00 0.00 +0.168 A ATOM 12 F LIG 1 1.249 -1.646 3.973 0.00 0.00 -0.202 F ATOM 13 C LIG 1 0.531 -0.768 1.894 0.00 0.00 +0.037 A ENDBRANCH 3 5 BRANCH 1 15 ATOM 14 C LIG 1 -2.461 1.776 -1.412 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -1.790 2.165 -0.252 0.00 0.00 +0.074 A ATOM 16 C LIG 1 -2.144 3.349 0.394 0.00 0.00 +0.018 A ATOM 17 C LIG 1 -3.170 4.143 -0.118 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -3.841 3.754 -1.278 0.00 0.00 +0.058 A ATOM 19 CL LIG 1 -5.106 4.734 -1.911 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -3.486 2.570 -1.924 0.00 0.00 +0.013 A ENDBRANCH 1 15 TORSDOF 2 ENDMDL MODEL 5566 REMARK Name = DCSD006174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.056 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.147 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.269 C ATOM 8 O LIG 1 4.415 -1.816 -1.202 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 4.693 -3.267 0.594 0.00 0.00 -0.175 N ATOM 10 H LIG 1 4.295 -3.515 1.496 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 5.829 -4.014 0.195 0.00 0.00 +0.074 A ATOM 12 C LIG 1 6.331 -5.018 1.025 0.00 0.00 +0.018 A ATOM 13 C LIG 1 7.449 -5.753 0.632 0.00 0.00 +0.013 A ATOM 14 C LIG 1 8.065 -5.486 -0.591 0.00 0.00 +0.058 A ATOM 15 CL LIG 1 9.445 -6.394 -1.075 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 7.564 -4.483 -1.420 0.00 0.00 +0.013 A ATOM 17 C LIG 1 6.446 -3.747 -1.027 0.00 0.00 +0.018 A ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 18 ATOM 18 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.405 OA BRANCH 18 19 ATOM 19 C LIG 1 -0.543 1.462 2.420 0.00 0.00 +0.575 C ATOM 20 F LIG 1 -1.428 1.659 1.419 0.00 0.00 -0.133 F ATOM 21 F LIG 1 -1.079 1.968 3.554 0.00 0.00 -0.133 F ATOM 22 F LIG 1 0.598 2.135 2.163 0.00 0.00 -0.133 F ENDBRANCH 18 19 ENDBRANCH 5 18 TORSDOF 4 ENDMDL MODEL 5567 REMARK Name = DCSD006175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.471 3.478 -1.347 0.00 0.00 +0.265 C ATOM 2 O LIG 1 2.422 4.510 -0.682 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.457 2.518 -1.381 0.00 0.00 -0.202 N ATOM 4 H LIG 1 1.557 1.719 -2.014 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 4.422 4.285 -2.676 0.00 0.00 +0.007 A ATOM 6 C LIG 1 3.660 3.219 -2.199 0.00 0.00 +0.055 A ATOM 7 C LIG 1 4.015 1.909 -2.521 0.00 0.00 +0.007 A ATOM 8 C LIG 1 5.131 1.666 -3.321 0.00 0.00 +0.030 A ATOM 9 C LIG 1 5.893 2.732 -3.799 0.00 0.00 +0.140 A ATOM 10 F LIG 1 6.965 2.499 -4.567 0.00 0.00 -0.204 F ATOM 11 C LIG 1 5.538 4.042 -3.476 0.00 0.00 +0.030 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 0.247 2.637 -0.638 0.00 0.00 +0.116 C BRANCH 12 13 ATOM 13 C LIG 1 0.417 1.997 0.736 0.00 0.00 +0.025 C ATOM 14 C LIG 1 -0.846 2.171 1.586 0.00 0.00 +0.019 C ATOM 15 C LIG 1 -0.719 1.446 2.927 0.00 0.00 +0.072 C ATOM 16 N LIG 1 -0.421 0.021 2.733 0.00 0.00 -0.272 NA ATOM 17 C LIG 1 -0.354 -0.669 4.021 0.00 0.00 +0.090 C ATOM 18 C LIG 1 0.831 -0.163 1.986 0.00 0.00 +0.072 C ATOM 19 C LIG 1 0.757 0.508 0.612 0.00 0.00 +0.019 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 5568 REMARK Name = DCSD006176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.024 -2.215 -0.144 0.00 0.00 +0.270 C ATOM 2 O LIG 1 4.671 -1.553 -0.965 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 4.309 -3.553 0.166 0.00 0.00 -0.175 N ATOM 4 H LIG 1 3.702 -3.986 0.858 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 3.017 -1.619 2.000 0.00 0.00 +0.011 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.062 A ATOM 7 C LIG 1 1.796 -1.095 -0.018 0.00 0.00 +0.045 A ATOM 8 BR LIG 1 1.615 -1.089 -1.907 0.00 0.00 -0.049 Br ATOM 9 C LIG 1 0.766 -0.547 0.748 0.00 0.00 +0.082 A ATOM 10 C LIG 1 0.862 -0.535 2.139 0.00 0.00 +0.291 A ATOM 11 C LIG 1 1.988 -1.071 2.765 0.00 0.00 +0.075 A BRANCH 10 12 ATOM 12 N LIG 1 -0.186 0.022 2.919 0.00 0.00 +0.081 N ATOM 13 O LIG 1 -1.190 0.498 2.336 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -0.080 0.022 4.169 0.00 0.00 -0.576 OA ENDBRANCH 10 12 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 5.333 -4.378 -0.362 0.00 0.00 +0.074 A ATOM 16 C LIG 1 5.459 -5.698 0.073 0.00 0.00 +0.018 A ATOM 17 C LIG 1 6.467 -6.510 -0.447 0.00 0.00 +0.013 A ATOM 18 C LIG 1 7.348 -6.004 -1.402 0.00 0.00 +0.058 A ATOM 19 CL LIG 1 8.592 -7.006 -2.043 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 7.222 -4.684 -1.837 0.00 0.00 +0.013 A ATOM 21 C LIG 1 6.214 -3.872 -1.317 0.00 0.00 +0.018 A ENDBRANCH 3 15 TORSDOF 3 ENDMDL MODEL 5569 REMARK Name = DCSD006177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.247 2.637 -0.638 0.00 0.00 +0.116 C ENDROOT BRANCH 1 5 ATOM 2 N LIG 1 -0.421 0.021 2.733 0.00 0.00 -0.269 NA ATOM 3 C LIG 1 -0.719 1.446 2.927 0.00 0.00 +0.072 C ATOM 4 C LIG 1 -0.846 2.171 1.586 0.00 0.00 +0.019 C ATOM 5 C LIG 1 0.417 1.997 0.736 0.00 0.00 +0.025 C ATOM 6 C LIG 1 0.757 0.508 0.612 0.00 0.00 +0.019 C ATOM 7 C LIG 1 0.831 -0.163 1.986 0.00 0.00 +0.072 C BRANCH 2 8 ATOM 8 C LIG 1 -0.354 -0.669 4.021 0.00 0.00 +0.099 C BRANCH 8 12 ATOM 9 C LIG 1 -1.100 -4.877 3.631 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.202 -4.387 3.529 0.00 0.00 -0.000 A ATOM 11 C LIG 1 0.444 -3.019 3.656 0.00 0.00 -0.003 A ATOM 12 C LIG 1 -0.615 -2.141 3.885 0.00 0.00 -0.006 A ATOM 13 C LIG 1 -1.917 -2.631 3.987 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -2.159 -3.999 3.860 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 15 ATOM 15 N LIG 1 1.457 2.518 -1.381 0.00 0.00 -0.202 N ATOM 16 H LIG 1 1.557 1.719 -2.014 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 2.471 3.478 -1.347 0.00 0.00 +0.266 C ATOM 18 O LIG 1 2.422 4.510 -0.682 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 3.660 3.219 -2.199 0.00 0.00 +0.068 A ATOM 20 C LIG 1 4.944 3.119 -1.664 0.00 0.00 +0.065 A ATOM 21 CL LIG 1 5.230 3.292 0.030 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 6.032 2.875 -2.503 0.00 0.00 +0.043 A ATOM 23 C LIG 1 5.835 2.730 -3.876 0.00 0.00 +0.168 A ATOM 24 F LIG 1 6.879 2.495 -4.681 0.00 0.00 -0.202 F ATOM 25 C LIG 1 4.551 2.830 -4.411 0.00 0.00 +0.168 A ATOM 26 F LIG 1 4.362 2.691 -5.729 0.00 0.00 -0.202 F ATOM 27 C LIG 1 3.463 3.074 -3.572 0.00 0.00 +0.037 A ENDBRANCH 17 19 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 5570 REMARK Name = DCSD006178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.579 -2.905 -0.114 0.00 0.00 +0.265 C ATOM 2 O LIG 1 0.853 -3.891 -0.019 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.576 -1.839 0.789 0.00 0.00 -0.202 N ATOM 4 H LIG 1 2.262 -1.088 0.665 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 3.031 -3.990 -1.827 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.550 -2.823 -1.235 0.00 0.00 +0.055 A ATOM 7 C LIG 1 2.981 -1.579 -1.696 0.00 0.00 +0.008 A ATOM 8 C LIG 1 3.892 -1.502 -2.749 0.00 0.00 +0.068 A ATOM 9 C LIG 1 4.373 -2.670 -3.341 0.00 0.00 -0.018 A ATOM 10 C LIG 1 5.348 -2.613 -4.471 0.00 0.00 +0.031 C ATOM 11 C LIG 1 3.942 -3.914 -2.881 0.00 0.00 -0.004 A BRANCH 8 12 ATOM 12 C LIG 1 4.337 -0.159 -3.227 0.00 0.00 +0.418 C ATOM 13 F LIG 1 4.033 0.057 -4.539 0.00 0.00 -0.166 F ATOM 14 F LIG 1 5.684 0.036 -3.124 0.00 0.00 -0.166 F ATOM 15 F LIG 1 3.772 0.878 -2.543 0.00 0.00 -0.166 F ENDBRANCH 8 12 ENDBRANCH 1 6 BRANCH 3 16 ATOM 16 C LIG 1 0.720 -1.784 1.927 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 -0.593 -1.102 1.554 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -0.345 0.310 1.007 0.00 0.00 +0.021 C ATOM 19 C LIG 1 -1.662 1.037 0.738 0.00 0.00 +0.089 C ATOM 20 N LIG 1 -2.509 1.091 1.931 0.00 0.00 -0.218 NA ATOM 21 H LIG 1 -3.380 1.570 1.704 0.00 0.00 +0.000 HD ATOM 22 C LIG 1 -2.812 -0.256 2.419 0.00 0.00 +0.089 C ATOM 23 C LIG 1 -1.542 -1.036 2.758 0.00 0.00 +0.021 C ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 4 ENDMDL MODEL 5571 REMARK Name = DCSD006179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.957 -1.640 0.863 0.00 0.00 +0.265 C ATOM 2 O LIG 1 3.565 -1.402 1.903 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.576 -1.839 0.789 0.00 0.00 -0.202 N ATOM 4 H LIG 1 1.147 -1.969 -0.132 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 4.355 -3.011 -2.344 0.00 0.00 +0.003 A ATOM 6 C LIG 1 5.078 -1.925 -2.837 0.00 0.00 +0.030 A ATOM 7 C LIG 1 5.116 -0.729 -2.121 0.00 0.00 +0.146 A ATOM 8 F LIG 1 5.815 0.304 -2.615 0.00 0.00 -0.204 F ATOM 9 C LIG 1 4.430 -0.618 -0.912 0.00 0.00 +0.066 A ATOM 10 BR LIG 1 4.504 1.029 0.030 0.00 0.00 -0.046 Br ATOM 11 C LIG 1 3.706 -1.704 -0.418 0.00 0.00 +0.063 A ATOM 12 C LIG 1 3.669 -2.900 -1.134 0.00 0.00 +0.005 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 0.720 -1.784 1.927 0.00 0.00 +0.116 C BRANCH 13 14 ATOM 14 C LIG 1 0.218 -0.357 2.129 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.662 -0.255 3.381 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -1.257 1.146 3.526 0.00 0.00 +0.089 C ATOM 17 N LIG 1 -2.010 1.544 2.335 0.00 0.00 -0.218 NA ATOM 18 H LIG 1 -2.375 2.486 2.467 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -1.157 1.519 1.144 0.00 0.00 +0.089 C ATOM 20 C LIG 1 -0.559 0.133 0.902 0.00 0.00 +0.021 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 5572 REMARK Name = DCSD006180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.579 -2.905 -0.114 0.00 0.00 +0.265 C ATOM 2 O LIG 1 0.853 -3.891 -0.019 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.576 -1.839 0.789 0.00 0.00 -0.202 N ATOM 4 H LIG 1 2.262 -1.088 0.665 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 2.981 -1.579 -1.696 0.00 0.00 +0.005 A ATOM 6 C LIG 1 2.550 -2.823 -1.235 0.00 0.00 +0.061 A ATOM 7 C LIG 1 3.032 -3.990 -1.827 0.00 0.00 +0.080 A ATOM 8 C LIG 1 3.944 -3.914 -2.879 0.00 0.00 +0.286 A ATOM 9 C LIG 1 4.374 -2.670 -3.340 0.00 0.00 +0.048 A ATOM 10 C LIG 1 5.350 -2.553 -4.466 0.00 0.00 +0.037 C ATOM 11 C LIG 1 3.893 -1.502 -2.748 0.00 0.00 +0.002 A BRANCH 8 12 ATOM 12 N LIG 1 4.421 -5.117 -3.468 0.00 0.00 +0.081 N ATOM 13 O LIG 1 5.455 -5.652 -3.002 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 3.794 -5.608 -4.437 0.00 0.00 -0.576 OA ENDBRANCH 8 12 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 0.720 -1.784 1.927 0.00 0.00 +0.116 C BRANCH 15 16 ATOM 16 C LIG 1 1.411 -2.427 3.126 0.00 0.00 +0.025 C ATOM 17 C LIG 1 0.491 -2.435 4.354 0.00 0.00 +0.021 C ATOM 18 C LIG 1 1.218 -2.976 5.585 0.00 0.00 +0.089 C ATOM 19 N LIG 1 2.444 -2.227 5.867 0.00 0.00 -0.218 NA ATOM 20 H LIG 1 2.903 -2.628 6.684 0.00 0.00 +0.000 HD ATOM 21 C LIG 1 3.361 -2.275 4.726 0.00 0.00 +0.089 C ATOM 22 C LIG 1 2.723 -1.705 3.459 0.00 0.00 +0.021 C ENDBRANCH 15 16 ENDBRANCH 3 15 TORSDOF 4 ENDMDL MODEL 5573 REMARK Name = DCSD006181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.278 0.060 4.196 0.00 0.00 +0.250 C ATOM 2 O LIG 1 0.693 -0.446 4.751 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 -1.392 0.632 4.804 0.00 0.00 -0.178 N ATOM 4 H LIG 1 -2.103 1.006 4.178 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.652 0.755 6.189 0.00 0.00 +0.080 A ATOM 6 C LIG 1 -2.818 1.355 6.665 0.00 0.00 +0.051 A ATOM 7 BR LIG 1 -4.137 2.047 5.488 0.00 0.00 -0.048 Br ATOM 8 C LIG 1 -3.039 1.457 8.039 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.094 0.960 8.936 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 -2.365 1.088 10.630 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 -0.928 0.361 8.460 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -0.707 0.258 7.087 0.00 0.00 +0.018 A ENDBRANCH 3 5 BRANCH 1 13 ATOM 13 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.114 C BRANCH 13 17 ATOM 14 C LIG 1 -0.336 -3.695 0.753 0.00 0.00 +0.068 A ATOM 15 C LIG 1 -1.548 -3.130 1.150 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -1.565 -1.884 1.776 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -0.370 -1.202 2.005 0.00 0.00 -0.013 A ATOM 18 C LIG 1 0.842 -1.766 1.607 0.00 0.00 -0.003 A ATOM 19 C LIG 1 0.859 -3.013 0.982 0.00 0.00 +0.010 A BRANCH 14 20 ATOM 20 C LIG 1 -0.319 -4.971 0.111 0.00 0.00 +0.100 C ATOM 21 N LIG 1 -0.305 -6.008 -0.410 0.00 0.00 -0.191 NA ENDBRANCH 14 20 ENDBRANCH 13 17 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 5574 REMARK Name = DCSD006182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.633 -2.598 4.225 0.00 0.00 +0.250 C ATOM 2 O LIG 1 2.523 -2.352 4.686 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 4.714 -3.170 4.889 0.00 0.00 -0.178 N ATOM 4 H LIG 1 5.562 -3.300 4.340 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 4.773 -3.592 6.239 0.00 0.00 +0.080 A ATOM 6 C LIG 1 5.929 -4.153 6.781 0.00 0.00 +0.051 A ATOM 7 BR LIG 1 7.504 -4.389 5.746 0.00 0.00 -0.048 Br ATOM 8 C LIG 1 5.949 -4.556 8.116 0.00 0.00 +0.019 A ATOM 9 C LIG 1 4.813 -4.399 8.909 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 4.836 -4.898 10.555 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 3.656 -3.838 8.367 0.00 0.00 +0.013 A ATOM 12 C LIG 1 3.636 -3.434 7.032 0.00 0.00 +0.018 A ENDBRANCH 3 5 BRANCH 1 13 ATOM 13 C LIG 1 3.986 -2.288 2.772 0.00 0.00 +0.114 C BRANCH 13 16 ATOM 14 C LIG 1 4.857 1.353 2.232 0.00 0.00 +0.068 A ATOM 15 C LIG 1 4.967 0.003 2.566 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.869 -0.844 2.416 0.00 0.00 -0.012 A ATOM 17 C LIG 1 2.661 -0.342 1.931 0.00 0.00 -0.004 A ATOM 18 C LIG 1 2.551 1.008 1.597 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.649 1.855 1.748 0.00 0.00 +0.010 A BRANCH 14 20 ATOM 20 C LIG 1 5.981 2.221 2.386 0.00 0.00 +0.100 C ATOM 21 N LIG 1 6.894 2.927 2.511 0.00 0.00 -0.191 NA ENDBRANCH 14 20 ENDBRANCH 13 16 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 5575 REMARK Name = DCSD006183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.193 -0.289 -1.793 0.00 0.00 +0.025 C ATOM 2 C LIG 1 -2.053 0.552 -2.749 0.00 0.00 +0.023 C ATOM 3 C LIG 1 -3.078 1.384 -1.982 0.00 0.00 +0.097 C ATOM 4 N LIG 1 -2.430 2.189 -0.948 0.00 0.00 -0.246 N ATOM 5 C LIG 1 -1.604 1.441 0.005 0.00 0.00 +0.097 C ATOM 6 C LIG 1 -2.651 3.568 -0.880 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -3.343 4.199 -1.677 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.552 0.610 -0.725 0.00 0.00 +0.023 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -0.126 -1.064 -2.563 0.00 0.00 +0.116 C BRANCH 9 12 ATOM 10 C LIG 1 0.270 -3.189 -1.346 0.00 0.00 +0.265 C ATOM 11 O LIG 1 -0.711 -3.770 -1.804 0.00 0.00 -0.268 OA ATOM 12 N LIG 1 0.623 -1.876 -1.664 0.00 0.00 -0.202 N ATOM 13 H LIG 1 1.424 -1.453 -1.184 0.00 0.00 +0.000 HD BRANCH 10 15 ATOM 14 C LIG 1 0.616 -4.918 0.419 0.00 0.00 +0.007 A ATOM 15 C LIG 1 1.140 -3.895 -0.371 0.00 0.00 +0.055 A ATOM 16 C LIG 1 2.482 -3.534 -0.245 0.00 0.00 +0.007 A ATOM 17 C LIG 1 3.299 -4.196 0.671 0.00 0.00 +0.030 A ATOM 18 C LIG 1 2.775 -5.219 1.461 0.00 0.00 +0.140 A ATOM 19 F LIG 1 3.560 -5.855 2.341 0.00 0.00 -0.204 F ATOM 20 C LIG 1 1.433 -5.580 1.335 0.00 0.00 +0.030 A ENDBRANCH 10 15 ENDBRANCH 9 12 ENDBRANCH 1 9 BRANCH 6 21 ATOM 21 O LIG 1 -2.012 4.154 0.180 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.189 5.568 0.321 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -1.647 6.254 -0.932 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -1.406 6.009 1.556 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -3.679 5.856 0.498 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 5 ENDMDL MODEL 5576 REMARK Name = DCSD006184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.126 -1.064 -2.563 0.00 0.00 +0.116 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.193 -0.289 -1.793 0.00 0.00 +0.025 C ATOM 3 C LIG 1 -2.053 0.552 -2.749 0.00 0.00 +0.023 C ATOM 4 C LIG 1 -3.078 1.384 -1.982 0.00 0.00 +0.097 C ATOM 5 N LIG 1 -2.430 2.189 -0.948 0.00 0.00 -0.246 N ATOM 6 C LIG 1 -1.604 1.441 0.005 0.00 0.00 +0.097 C ATOM 7 C LIG 1 -2.651 3.568 -0.880 0.00 0.00 +0.405 C ATOM 8 O LIG 1 -3.343 4.199 -1.677 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 -0.552 0.610 -0.725 0.00 0.00 +0.023 C BRANCH 7 10 ATOM 10 O LIG 1 -2.012 4.154 0.180 0.00 0.00 -0.442 OA BRANCH 10 11 ATOM 11 C LIG 1 -2.189 5.568 0.321 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -1.647 6.254 -0.932 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -1.406 6.009 1.556 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -3.679 5.856 0.498 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 1 2 BRANCH 1 17 ATOM 15 C LIG 1 0.270 -3.189 -1.346 0.00 0.00 +0.266 C ATOM 16 O LIG 1 -0.711 -3.770 -1.804 0.00 0.00 -0.268 OA ATOM 17 N LIG 1 0.623 -1.876 -1.664 0.00 0.00 -0.202 N ATOM 18 H LIG 1 1.424 -1.453 -1.184 0.00 0.00 +0.000 HD BRANCH 15 27 ATOM 19 C LIG 1 2.481 -4.082 -0.706 0.00 0.00 +0.037 A ATOM 20 C LIG 1 3.336 -4.739 0.180 0.00 0.00 +0.168 A ATOM 21 F LIG 1 4.624 -4.919 -0.141 0.00 0.00 -0.202 F ATOM 22 C LIG 1 2.850 -5.208 1.400 0.00 0.00 +0.168 A ATOM 23 F LIG 1 3.671 -5.839 2.250 0.00 0.00 -0.202 F ATOM 24 C LIG 1 1.509 -5.021 1.735 0.00 0.00 +0.043 A ATOM 25 C LIG 1 0.654 -4.364 0.850 0.00 0.00 +0.065 A ATOM 26 CL LIG 1 -0.999 -4.152 1.301 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 1.140 -3.895 -0.371 0.00 0.00 +0.068 A ENDBRANCH 15 27 ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 5577 REMARK Name = DCSD006185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.957 -1.640 0.863 0.00 0.00 +0.265 C ATOM 2 O LIG 1 3.565 -1.402 1.903 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.576 -1.839 0.789 0.00 0.00 -0.202 N ATOM 4 H LIG 1 1.147 -1.969 -0.132 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 4.902 -1.000 -0.562 0.00 0.00 +0.007 A ATOM 6 C LIG 1 3.706 -1.704 -0.418 0.00 0.00 +0.055 A ATOM 7 C LIG 1 3.214 -2.466 -1.478 0.00 0.00 +0.007 A ATOM 8 C LIG 1 3.918 -2.525 -2.681 0.00 0.00 +0.030 A ATOM 9 C LIG 1 5.114 -1.821 -2.824 0.00 0.00 +0.140 A ATOM 10 F LIG 1 5.790 -1.878 -3.979 0.00 0.00 -0.204 F ATOM 11 C LIG 1 5.606 -1.060 -1.764 0.00 0.00 +0.030 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 0.720 -1.784 1.927 0.00 0.00 +0.116 C BRANCH 12 13 ATOM 13 C LIG 1 0.218 -0.357 2.129 0.00 0.00 +0.025 C ATOM 14 C LIG 1 -0.662 -0.255 3.381 0.00 0.00 +0.021 C ATOM 15 C LIG 1 -1.257 1.146 3.526 0.00 0.00 +0.089 C ATOM 16 N LIG 1 -2.010 1.544 2.335 0.00 0.00 -0.218 NA ATOM 17 H LIG 1 -2.375 2.486 2.467 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 -1.157 1.519 1.144 0.00 0.00 +0.089 C ATOM 19 C LIG 1 -0.559 0.133 0.902 0.00 0.00 +0.021 C ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 5578 REMARK Name = DCSD006186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.957 -1.640 0.863 0.00 0.00 +0.266 C ATOM 2 O LIG 1 3.565 -1.402 1.903 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.576 -1.839 0.789 0.00 0.00 -0.202 N ATOM 4 H LIG 1 1.147 -1.969 -0.132 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 13 ATOM 5 C LIG 1 3.673 -2.898 -1.138 0.00 0.00 +0.037 A ATOM 6 C LIG 1 4.362 -3.003 -2.347 0.00 0.00 +0.168 A ATOM 7 F LIG 1 4.331 -4.149 -3.038 0.00 0.00 -0.202 F ATOM 8 C LIG 1 5.084 -1.913 -2.835 0.00 0.00 +0.168 A ATOM 9 F LIG 1 5.745 -2.015 -3.995 0.00 0.00 -0.202 F ATOM 10 C LIG 1 5.117 -0.719 -2.115 0.00 0.00 +0.043 A ATOM 11 C LIG 1 4.428 -0.614 -0.907 0.00 0.00 +0.065 A ATOM 12 CL LIG 1 4.494 0.881 -0.045 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 3.706 -1.704 -0.418 0.00 0.00 +0.068 A ENDBRANCH 1 13 BRANCH 3 14 ATOM 14 C LIG 1 0.720 -1.784 1.927 0.00 0.00 +0.116 C BRANCH 14 15 ATOM 15 C LIG 1 0.218 -0.357 2.129 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -0.662 -0.255 3.381 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -1.257 1.146 3.526 0.00 0.00 +0.089 C ATOM 18 N LIG 1 -2.010 1.544 2.335 0.00 0.00 -0.218 NA ATOM 19 H LIG 1 -2.375 2.486 2.467 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -1.157 1.519 1.144 0.00 0.00 +0.089 C ATOM 21 C LIG 1 -0.559 0.133 0.902 0.00 0.00 +0.021 C ENDBRANCH 14 15 ENDBRANCH 3 14 TORSDOF 3 ENDMDL MODEL 5579 REMARK Name = DCSD006187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.957 -1.640 0.863 0.00 0.00 +0.265 C ATOM 2 O LIG 1 3.565 -1.402 1.903 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.576 -1.839 0.789 0.00 0.00 -0.202 N ATOM 4 H LIG 1 1.147 -1.969 -0.132 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 3.214 -2.466 -1.478 0.00 0.00 +0.005 A ATOM 6 C LIG 1 3.706 -1.704 -0.418 0.00 0.00 +0.061 A ATOM 7 C LIG 1 4.903 -1.001 -0.562 0.00 0.00 +0.080 A ATOM 8 C LIG 1 5.606 -1.060 -1.765 0.00 0.00 +0.296 A ATOM 9 C LIG 1 5.114 -1.822 -2.824 0.00 0.00 +0.104 A ATOM 10 BR LIG 1 6.024 -1.944 -4.487 0.00 0.00 -0.043 Br ATOM 11 C LIG 1 3.917 -2.525 -2.680 0.00 0.00 +0.013 A BRANCH 8 12 ATOM 12 N LIG 1 6.822 -0.328 -1.869 0.00 0.00 +0.081 N ATOM 13 O LIG 1 6.783 0.855 -2.282 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 7.895 -0.889 -1.545 0.00 0.00 -0.576 OA ENDBRANCH 8 12 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 0.720 -1.784 1.927 0.00 0.00 +0.116 C BRANCH 15 16 ATOM 16 C LIG 1 0.218 -0.357 2.129 0.00 0.00 +0.025 C ATOM 17 C LIG 1 -0.662 -0.255 3.381 0.00 0.00 +0.021 C ATOM 18 C LIG 1 -1.257 1.146 3.526 0.00 0.00 +0.089 C ATOM 19 N LIG 1 -2.010 1.544 2.335 0.00 0.00 -0.218 NA ATOM 20 H LIG 1 -2.375 2.486 2.467 0.00 0.00 +0.000 HD ATOM 21 C LIG 1 -1.157 1.519 1.144 0.00 0.00 +0.089 C ATOM 22 C LIG 1 -0.559 0.133 0.902 0.00 0.00 +0.021 C ENDBRANCH 15 16 ENDBRANCH 3 15 TORSDOF 4 ENDMDL MODEL 5580 REMARK Name = DCSD006188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.247 2.637 -0.638 0.00 0.00 +0.116 C ENDROOT BRANCH 1 5 ATOM 2 N LIG 1 -0.421 0.021 2.733 0.00 0.00 -0.269 NA ATOM 3 C LIG 1 -0.719 1.446 2.927 0.00 0.00 +0.072 C ATOM 4 C LIG 1 -0.846 2.171 1.586 0.00 0.00 +0.019 C ATOM 5 C LIG 1 0.417 1.997 0.736 0.00 0.00 +0.025 C ATOM 6 C LIG 1 0.757 0.508 0.612 0.00 0.00 +0.019 C ATOM 7 C LIG 1 0.831 -0.163 1.986 0.00 0.00 +0.072 C BRANCH 2 8 ATOM 8 C LIG 1 -0.354 -0.669 4.021 0.00 0.00 +0.099 C BRANCH 8 12 ATOM 9 C LIG 1 -1.100 -4.877 3.631 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.202 -4.387 3.529 0.00 0.00 -0.000 A ATOM 11 C LIG 1 0.444 -3.019 3.656 0.00 0.00 -0.003 A ATOM 12 C LIG 1 -0.615 -2.141 3.885 0.00 0.00 -0.006 A ATOM 13 C LIG 1 -1.917 -2.631 3.987 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -2.159 -3.999 3.860 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 15 ATOM 15 N LIG 1 1.457 2.518 -1.381 0.00 0.00 -0.202 N ATOM 16 H LIG 1 1.557 1.719 -2.014 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 2.471 3.478 -1.347 0.00 0.00 +0.265 C ATOM 18 O LIG 1 2.422 4.510 -0.682 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 3.660 3.219 -2.199 0.00 0.00 +0.061 A ATOM 20 C LIG 1 4.422 4.285 -2.676 0.00 0.00 +0.080 A ATOM 21 C LIG 1 5.538 4.042 -3.476 0.00 0.00 +0.296 A ATOM 22 C LIG 1 5.893 2.732 -3.799 0.00 0.00 +0.104 A ATOM 23 BR LIG 1 7.401 2.334 -4.883 0.00 0.00 -0.043 Br ATOM 24 C LIG 1 5.131 1.665 -3.321 0.00 0.00 +0.013 A ATOM 25 C LIG 1 4.014 1.909 -2.521 0.00 0.00 +0.005 A BRANCH 21 26 ATOM 26 N LIG 1 6.288 5.158 -3.942 0.00 0.00 +0.081 N ATOM 27 O LIG 1 5.976 5.682 -5.036 0.00 0.00 +0.042 OA ATOM 28 O LIG 1 7.238 5.582 -3.243 0.00 0.00 -0.576 OA ENDBRANCH 21 26 ENDBRANCH 17 19 ENDBRANCH 1 15 TORSDOF 6 ENDMDL MODEL 5581 REMARK Name = DCSD006189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.139 -2.933 5.633 0.00 0.00 +0.139 A ATOM 2 C LIG 1 1.874 -2.418 6.902 0.00 0.00 +0.034 A ATOM 3 C LIG 1 1.376 -3.252 7.903 0.00 0.00 -0.002 A ATOM 4 C LIG 1 1.101 -2.674 9.253 0.00 0.00 +0.033 C ATOM 5 C LIG 1 1.142 -4.601 7.635 0.00 0.00 +0.085 A ATOM 6 C LIG 1 1.407 -5.116 6.366 0.00 0.00 +0.021 A ATOM 7 C LIG 1 1.905 -4.282 5.365 0.00 0.00 +0.038 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 0.638 -5.460 8.636 0.00 0.00 -0.128 N ATOM 9 H LIG 1 0.404 -5.079 9.530 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 0.435 -6.410 8.405 0.00 0.00 +0.000 HD ENDBRANCH 5 8 BRANCH 1 11 ATOM 11 O LIG 1 2.628 -2.114 4.650 0.00 0.00 -0.471 OA BRANCH 11 12 ATOM 12 C LIG 1 2.873 -2.711 3.382 0.00 0.00 +0.232 C BRANCH 12 16 ATOM 13 C LIG 1 4.500 0.222 0.721 0.00 0.00 +0.000 A ATOM 14 C LIG 1 5.351 -0.553 1.510 0.00 0.00 -0.000 A ATOM 15 C LIG 1 4.821 -1.508 2.377 0.00 0.00 -0.001 A ATOM 16 C LIG 1 3.440 -1.689 2.455 0.00 0.00 +0.021 A ATOM 17 C LIG 1 2.589 -0.914 1.666 0.00 0.00 -0.001 A ATOM 18 C LIG 1 3.119 0.041 0.799 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 5582 REMARK Name = DCSD006190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.714 -0.367 -0.100 0.00 0.00 +0.023 A ATOM 2 C LIG 1 0.681 -1.187 -0.385 0.00 0.00 +0.070 A ATOM 3 BR LIG 1 0.883 -2.939 -0.963 0.00 0.00 -0.046 Br ATOM 4 C LIG 1 -0.687 -0.655 -0.226 0.00 0.00 +0.154 A ATOM 5 N LIG 1 -0.772 0.823 0.263 0.00 0.00 -0.286 N ATOM 6 C LIG 1 0.355 1.580 0.528 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -2.134 1.048 0.320 0.00 0.00 +0.102 A ATOM 8 C LIG 1 -2.736 -0.095 -0.067 0.00 0.00 +0.119 A ATOM 9 N LIG 1 -1.872 -1.147 -0.404 0.00 0.00 -0.224 NA ATOM 10 C LIG 1 1.565 1.017 0.357 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 3.002 1.920 0.676 0.00 0.00 -0.081 Cl ENDROOT TORSDOF 0 ENDMDL MODEL 5583 REMARK Name = DCSD006191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.892 0.261 3.188 0.00 0.00 +0.024 A ATOM 2 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.068 A ATOM 3 C LIG 1 4.708 -1.868 2.511 0.00 0.00 +0.119 A ATOM 4 N LIG 1 5.943 -1.630 3.009 0.00 0.00 -0.178 NA ATOM 5 C LIG 1 6.131 -0.428 3.597 0.00 0.00 +0.377 A ATOM 6 C LIG 1 5.149 0.543 3.711 0.00 0.00 +0.098 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.303 N ATOM 8 C LIG 1 1.949 -2.671 2.016 0.00 0.00 +0.110 C ATOM 9 C LIG 1 0.429 -2.737 1.875 0.00 0.00 +0.110 C ATOM 10 N LIG 1 -0.035 -1.963 0.725 0.00 0.00 -0.214 NA ATOM 11 H LIG 1 -1.052 -2.023 0.668 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.358 -0.562 0.869 0.00 0.00 +0.110 C ATOM 13 C LIG 1 1.876 -0.417 0.971 0.00 0.00 +0.110 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 7.404 -0.086 4.152 0.00 0.00 +0.101 N ATOM 15 O LIG 1 8.331 -0.921 4.081 0.00 0.00 +0.043 OA ATOM 16 O LIG 1 7.541 1.034 4.689 0.00 0.00 -0.575 OA ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 5584 REMARK Name = DCSD006192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.033 1.015 -1.839 0.00 0.00 -0.303 N ATOM 2 C LIG 1 -1.155 1.920 -2.103 0.00 0.00 +0.113 C ATOM 3 C LIG 1 -2.067 2.026 -0.881 0.00 0.00 +0.118 C ATOM 4 N LIG 1 -1.341 2.404 0.332 0.00 0.00 -0.242 N ATOM 5 C LIG 1 0.093 2.133 0.353 0.00 0.00 +0.118 C ATOM 6 C LIG 1 -1.964 2.981 1.441 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -1.383 3.292 2.479 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 0.448 0.889 -0.459 0.00 0.00 +0.113 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 1.196 -0.911 -2.643 0.00 0.00 +0.024 A ATOM 10 C LIG 1 0.585 0.316 -2.873 0.00 0.00 +0.068 A ATOM 11 C LIG 1 0.609 0.821 -4.163 0.00 0.00 +0.119 A ATOM 12 N LIG 1 1.191 0.195 -5.210 0.00 0.00 -0.178 NA ATOM 13 C LIG 1 1.775 -0.996 -4.948 0.00 0.00 +0.377 A ATOM 14 C LIG 1 1.805 -1.586 -3.695 0.00 0.00 +0.098 A BRANCH 13 15 ATOM 15 N LIG 1 2.414 -1.733 -5.993 0.00 0.00 +0.101 N ATOM 16 O LIG 1 2.420 -1.252 -7.147 0.00 0.00 +0.043 OA ATOM 17 O LIG 1 2.944 -2.830 -5.714 0.00 0.00 -0.575 OA ENDBRANCH 13 15 ENDBRANCH 1 10 BRANCH 6 18 ATOM 18 O LIG 1 -3.310 3.158 1.251 0.00 0.00 -0.442 OA BRANCH 18 19 ATOM 19 C LIG 1 -4.029 3.738 2.344 0.00 0.00 +0.138 C ATOM 20 C LIG 1 -3.890 2.822 3.559 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -5.493 3.852 1.923 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -3.443 5.120 2.633 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 6 18 TORSDOF 4 ENDMDL MODEL 5585 REMARK Name = DCSD006193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.121 -1.432 -6.377 0.00 0.00 +0.004 A ATOM 2 C LIG 1 5.318 -1.945 -5.877 0.00 0.00 +0.055 A ATOM 3 C LIG 1 5.465 -2.166 -4.508 0.00 0.00 +0.004 A ATOM 4 C LIG 1 4.415 -1.873 -3.638 0.00 0.00 -0.004 A ATOM 5 C LIG 1 3.218 -1.359 -4.137 0.00 0.00 -0.022 A ATOM 6 C LIG 1 3.071 -1.139 -5.506 0.00 0.00 -0.004 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.079 -1.040 -3.193 0.00 0.00 +0.022 C ATOM 8 C LIG 1 1.551 -2.292 -2.468 0.00 0.00 +0.004 C ATOM 9 C LIG 1 0.386 -1.955 -1.539 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.757 -0.856 -0.547 0.00 0.00 +0.000 C ATOM 11 C LIG 1 1.277 0.390 -1.257 0.00 0.00 +0.000 C ATOM 12 C LIG 1 2.446 0.065 -2.185 0.00 0.00 +0.004 C ENDBRANCH 5 7 BRANCH 2 13 ATOM 13 C LIG 1 6.413 -2.251 -6.784 0.00 0.00 +0.269 C ATOM 14 O LIG 1 6.569 -1.635 -7.848 0.00 0.00 -0.268 OA ATOM 15 N LIG 1 7.288 -3.256 -6.343 0.00 0.00 -0.175 N ATOM 16 H LIG 1 7.053 -3.687 -5.452 0.00 0.00 +0.000 HD BRANCH 15 17 ATOM 17 C LIG 1 8.457 -3.747 -6.977 0.00 0.00 +0.074 A ATOM 18 C LIG 1 9.202 -4.761 -6.375 0.00 0.00 +0.018 A ATOM 19 C LIG 1 10.352 -5.245 -6.999 0.00 0.00 +0.013 A ATOM 20 C LIG 1 10.756 -4.716 -8.225 0.00 0.00 +0.058 A ATOM 21 CL LIG 1 12.175 -5.313 -8.995 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 10.011 -3.702 -8.826 0.00 0.00 +0.013 A ATOM 23 C LIG 1 8.861 -3.217 -8.202 0.00 0.00 +0.018 A ENDBRANCH 15 17 ENDBRANCH 2 13 TORSDOF 3 ENDMDL MODEL 5586 REMARK Name = DCSD006194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.046 -2.228 -0.093 0.00 0.00 +0.269 C ATOM 2 O LIG 1 4.416 -1.817 -1.201 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 4.693 -3.266 0.596 0.00 0.00 -0.175 N ATOM 4 H LIG 1 4.295 -3.514 1.498 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 5.830 -4.014 0.198 0.00 0.00 +0.074 A ATOM 6 C LIG 1 6.331 -5.017 1.028 0.00 0.00 +0.018 A ATOM 7 C LIG 1 7.449 -5.752 0.636 0.00 0.00 +0.013 A ATOM 8 C LIG 1 8.067 -5.485 -0.586 0.00 0.00 +0.058 A ATOM 9 CL LIG 1 9.447 -6.393 -1.070 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 7.566 -4.482 -1.416 0.00 0.00 +0.013 A ATOM 11 C LIG 1 6.447 -3.747 -1.024 0.00 0.00 +0.018 A ENDBRANCH 3 5 BRANCH 1 13 ATOM 12 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 13 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.055 A ATOM 14 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.004 A ATOM 16 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.021 A ATOM 17 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A BRANCH 16 18 ATOM 18 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.044 C BRANCH 18 19 ATOM 19 C LIG 1 -1.550 -0.834 2.940 0.00 0.00 +0.100 C ATOM 20 CL LIG 1 -2.875 -0.043 3.828 0.00 0.00 -0.113 Cl ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 5587 REMARK Name = DCSD006195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.757 -2.340 4.140 0.00 0.00 -0.175 N ATOM 2 H LIG 1 2.868 -1.979 4.476 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 3.959 -2.271 2.753 0.00 0.00 +0.273 C ATOM 4 O LIG 1 4.992 -2.671 2.197 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.110 A ATOM 6 C LIG 1 3.153 -0.968 0.818 0.00 0.00 +0.149 A ATOM 7 F LIG 1 4.410 -0.874 0.362 0.00 0.00 -0.204 F ATOM 8 C LIG 1 2.115 -0.376 0.098 0.00 0.00 +0.059 A ATOM 9 C LIG 1 0.803 -0.467 0.563 0.00 0.00 +0.145 A ATOM 10 F LIG 1 -0.193 0.101 -0.129 0.00 0.00 -0.204 F ATOM 11 C LIG 1 0.529 -1.151 1.747 0.00 0.00 +0.059 A ATOM 12 C LIG 1 1.566 -1.743 2.467 0.00 0.00 +0.149 A ATOM 13 F LIG 1 1.291 -2.399 3.603 0.00 0.00 -0.204 F ENDBRANCH 3 5 BRANCH 1 15 ATOM 14 C LIG 1 5.875 -3.365 4.771 0.00 0.00 +0.018 A ATOM 15 C LIG 1 4.632 -2.847 5.134 0.00 0.00 +0.074 A ATOM 16 C LIG 1 4.248 -2.830 6.475 0.00 0.00 +0.018 A ATOM 17 C LIG 1 5.108 -3.330 7.453 0.00 0.00 +0.013 A ATOM 18 C LIG 1 6.352 -3.847 7.089 0.00 0.00 +0.058 A ATOM 19 CL LIG 1 7.413 -4.464 8.296 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 6.735 -3.864 5.748 0.00 0.00 +0.013 A ENDBRANCH 1 15 TORSDOF 2 ENDMDL MODEL 5588 REMARK Name = DCSD006196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.717 1.389 0.311 0.00 0.00 -0.175 N ATOM 2 H LIG 1 -0.222 1.738 1.128 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.274 0.156 -0.191 0.00 0.00 +0.269 C ATOM 4 O LIG 1 -0.778 -0.395 -1.179 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.059 A ATOM 6 C LIG 1 1.694 -1.330 -0.077 0.00 0.00 +0.016 A ATOM 7 C LIG 1 2.730 -1.923 0.644 0.00 0.00 +0.060 A ATOM 8 CL LIG 1 3.825 -2.991 -0.143 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 2.879 -1.649 2.003 0.00 0.00 +0.041 A ATOM 10 C LIG 1 1.992 -0.782 2.642 0.00 0.00 +0.141 A ATOM 11 F LIG 1 2.136 -0.519 3.947 0.00 0.00 -0.204 F ATOM 12 C LIG 1 0.956 -0.189 1.921 0.00 0.00 +0.034 A ENDBRANCH 3 5 BRANCH 1 14 ATOM 13 C LIG 1 -2.503 1.818 -1.289 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -1.766 2.212 -0.172 0.00 0.00 +0.074 A ATOM 15 C LIG 1 -2.059 3.416 0.468 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -3.091 4.226 -0.008 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -3.828 3.832 -1.125 0.00 0.00 +0.058 A ATOM 18 CL LIG 1 -5.100 4.831 -1.712 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 -3.534 2.628 -1.765 0.00 0.00 +0.013 A ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 5589 REMARK Name = DCSD006197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.145 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.042 A ATOM 3 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 4 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.005 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.037 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.361 0.113 2.658 0.00 0.00 +0.269 C ATOM 8 O LIG 1 -1.489 0.172 2.150 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 -0.076 0.574 3.953 0.00 0.00 -0.175 N ATOM 10 H LIG 1 0.889 0.471 4.257 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -0.959 1.164 4.892 0.00 0.00 +0.074 A ATOM 12 C LIG 1 -0.484 1.562 6.141 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -1.352 2.143 7.065 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -2.696 2.327 6.739 0.00 0.00 +0.058 A ATOM 15 CL LIG 1 -3.768 3.044 7.879 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 -3.171 1.929 5.490 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -2.303 1.348 4.566 0.00 0.00 +0.018 A ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 18 ATOM 18 O LIG 1 3.889 -2.232 2.705 0.00 0.00 -0.454 OA BRANCH 18 22 ATOM 19 C LIG 1 5.375 -0.174 6.020 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.110 -1.541 6.108 0.00 0.00 +0.003 A ATOM 21 C LIG 1 4.614 -2.228 5.001 0.00 0.00 +0.037 A ATOM 22 C LIG 1 4.383 -1.549 3.804 0.00 0.00 +0.145 A ATOM 23 C LIG 1 4.648 -0.183 3.716 0.00 0.00 +0.037 A ATOM 24 C LIG 1 5.144 0.505 4.823 0.00 0.00 +0.003 A ENDBRANCH 18 22 ENDBRANCH 1 18 TORSDOF 4 ENDMDL MODEL 5590 REMARK Name = DCSD006198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.046 -2.228 -0.093 0.00 0.00 +0.269 C ATOM 2 O LIG 1 4.416 -1.817 -1.201 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 4.693 -3.266 0.596 0.00 0.00 -0.175 N ATOM 4 H LIG 1 4.295 -3.514 1.498 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 5.830 -4.014 0.198 0.00 0.00 +0.074 A ATOM 6 C LIG 1 6.331 -5.017 1.028 0.00 0.00 +0.018 A ATOM 7 C LIG 1 7.449 -5.752 0.636 0.00 0.00 +0.013 A ATOM 8 C LIG 1 8.067 -5.485 -0.586 0.00 0.00 +0.058 A ATOM 9 CL LIG 1 9.447 -6.393 -1.070 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 7.566 -4.482 -1.416 0.00 0.00 +0.013 A ATOM 11 C LIG 1 6.447 -3.747 -1.024 0.00 0.00 +0.018 A ENDBRANCH 3 5 BRANCH 1 13 ATOM 12 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 13 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.055 A ATOM 14 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.004 A ATOM 16 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.022 A ATOM 17 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A BRANCH 16 18 ATOM 18 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -0.156 1.605 2.994 0.00 0.00 +0.005 C ENDBRANCH 16 18 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 5591 REMARK Name = DCSD006199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.997 -1.539 1.998 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.059 A ATOM 3 C LIG 1 1.791 -1.161 -0.061 0.00 0.00 +0.078 A ATOM 4 C LIG 1 0.737 -0.599 0.660 0.00 0.00 +0.034 A ATOM 5 C LIG 1 0.813 -0.508 2.050 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.198 0.032 2.742 0.00 0.00 -0.204 F ATOM 7 C LIG 1 1.943 -0.978 2.719 0.00 0.00 +0.030 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.036 -2.222 -0.120 0.00 0.00 +0.269 C ATOM 9 O LIG 1 4.685 -1.574 -0.951 0.00 0.00 -0.268 OA ATOM 10 N LIG 1 4.330 -3.550 0.223 0.00 0.00 -0.175 N ATOM 11 H LIG 1 3.721 -3.973 0.919 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 5.366 -4.378 -0.276 0.00 0.00 +0.074 A ATOM 13 C LIG 1 5.500 -5.686 0.191 0.00 0.00 +0.018 A ATOM 14 C LIG 1 6.520 -6.501 -0.301 0.00 0.00 +0.013 A ATOM 15 C LIG 1 7.405 -6.008 -1.260 0.00 0.00 +0.058 A ATOM 16 CL LIG 1 8.664 -7.014 -1.866 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 7.271 -4.701 -1.727 0.00 0.00 +0.013 A ATOM 18 C LIG 1 6.252 -3.886 -1.235 0.00 0.00 +0.018 A ENDBRANCH 10 12 ENDBRANCH 2 8 BRANCH 3 19 ATOM 19 C LIG 1 1.683 -1.246 -1.548 0.00 0.00 +0.419 C ATOM 20 F LIG 1 1.751 -2.530 -2.005 0.00 0.00 -0.166 F ATOM 21 F LIG 1 2.670 -0.569 -2.205 0.00 0.00 -0.166 F ATOM 22 F LIG 1 0.515 -0.741 -2.040 0.00 0.00 -0.166 F ENDBRANCH 3 19 TORSDOF 3 ENDMDL MODEL 5592 REMARK Name = DCSD006200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.388 0.130 2.607 0.00 0.00 +0.270 C ATOM 2 O LIG 1 -1.261 -0.553 3.155 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -0.397 1.531 2.592 0.00 0.00 -0.175 N ATOM 4 H LIG 1 0.379 1.975 2.107 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 3.167 -0.712 1.846 0.00 0.00 +0.001 A ATOM 6 C LIG 1 3.034 -1.601 0.780 0.00 0.00 +0.012 A ATOM 7 C LIG 1 1.766 -1.933 0.301 0.00 0.00 +0.068 A ATOM 8 CL LIG 1 1.676 -3.042 -1.023 0.00 0.00 -0.081 Cl ATOM 9 C LIG 1 0.631 -1.374 0.889 0.00 0.00 +0.073 A ATOM 10 CL LIG 1 -0.956 -1.774 0.310 0.00 0.00 -0.081 Cl ATOM 11 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.067 A ATOM 12 C LIG 1 2.031 -0.153 2.433 0.00 0.00 +0.005 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 -1.350 2.409 3.167 0.00 0.00 +0.074 A ATOM 14 C LIG 1 -1.188 3.790 3.047 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -2.126 4.654 3.613 0.00 0.00 +0.013 A ATOM 16 C LIG 1 -3.225 4.137 4.299 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 -4.382 5.203 4.997 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -3.387 2.757 4.419 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -2.449 1.893 3.853 0.00 0.00 +0.018 A ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 5593 REMARK Name = DCSD006201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.966 -2.584 -1.274 0.00 0.00 -0.175 N ATOM 2 H LIG 1 -2.119 -2.839 -1.779 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.867 -1.566 -0.335 0.00 0.00 +0.269 C ATOM 4 O LIG 1 -3.756 -1.105 0.380 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.506 -1.027 -0.242 0.00 0.00 +0.057 A ATOM 6 C LIG 1 -1.387 0.250 0.165 0.00 0.00 +0.024 A ATOM 7 C LIG 1 -0.027 0.832 0.272 0.00 0.00 +0.082 A ATOM 8 N LIG 1 0.267 2.041 0.646 0.00 0.00 -0.244 NA ATOM 9 C LIG 1 1.749 2.075 0.568 0.00 0.00 +0.099 C ATOM 10 C LIG 1 2.158 0.717 0.102 0.00 0.00 +0.022 C ATOM 11 C LIG 1 1.091 -0.055 -0.084 0.00 0.00 +0.019 A ATOM 12 C LIG 1 0.890 -1.401 -0.509 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -0.368 -1.867 -0.584 0.00 0.00 +0.005 A ENDBRANCH 3 5 BRANCH 1 15 ATOM 14 C LIG 1 -5.336 -3.065 -0.996 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -4.119 -3.328 -1.625 0.00 0.00 +0.074 A ATOM 16 C LIG 1 -4.037 -4.324 -2.598 0.00 0.00 +0.018 A ATOM 17 C LIG 1 -5.172 -5.057 -2.943 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -6.389 -4.794 -2.315 0.00 0.00 +0.058 A ATOM 19 CL LIG 1 -7.790 -5.698 -2.740 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -6.471 -3.798 -1.341 0.00 0.00 +0.013 A ENDBRANCH 1 15 TORSDOF 2 ENDMDL MODEL 5594 REMARK Name = DCSD006202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.269 C ATOM 2 O LIG 1 2.292 -2.005 4.784 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.100 -0.009 4.721 0.00 0.00 -0.175 N ATOM 4 H LIG 1 0.699 0.668 4.077 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.924 0.271 6.099 0.00 0.00 +0.074 A ATOM 6 C LIG 1 0.236 1.418 6.495 0.00 0.00 +0.018 A ATOM 7 C LIG 1 0.063 1.694 7.852 0.00 0.00 +0.013 A ATOM 8 C LIG 1 0.578 0.823 8.812 0.00 0.00 +0.058 A ATOM 9 CL LIG 1 0.364 1.163 10.486 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 1.266 -0.324 8.416 0.00 0.00 +0.013 A ATOM 11 C LIG 1 1.439 -0.600 7.059 0.00 0.00 +0.018 A ENDBRANCH 3 5 BRANCH 1 15 ATOM 12 C LIG 1 1.885 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.799 0.159 0.601 0.00 0.00 +0.000 A ATOM 14 C LIG 1 1.756 0.138 1.995 0.00 0.00 +0.005 A ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.055 A ATOM 16 C LIG 1 1.886 -2.274 1.962 0.00 0.00 +0.005 A ATOM 17 C LIG 1 1.929 -2.253 0.568 0.00 0.00 +0.000 A ENDBRANCH 1 15 TORSDOF 2 ENDMDL MODEL 5595 REMARK Name = DCSD006203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.477 0.505 2.562 0.00 0.00 +0.019 A ATOM 2 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.068 A ATOM 3 C LIG 1 1.812 -1.847 2.676 0.00 0.00 +0.115 A ATOM 4 N LIG 1 1.647 -1.875 4.017 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 1.395 -0.690 4.617 0.00 0.00 +0.152 A ATOM 6 C LIG 1 1.302 0.516 3.942 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.303 N ATOM 8 C LIG 1 3.017 0.052 -0.053 0.00 0.00 +0.108 C ATOM 9 C LIG 1 2.765 0.315 -1.540 0.00 0.00 +0.094 C ATOM 10 N LIG 1 2.520 -0.939 -2.263 0.00 0.00 -0.267 NA ATOM 11 C LIG 1 1.342 -1.614 -1.705 0.00 0.00 +0.094 C ATOM 12 C LIG 1 1.545 -1.942 -0.223 0.00 0.00 +0.108 C BRANCH 10 13 ATOM 13 C LIG 1 2.335 -0.680 -3.690 0.00 0.00 +0.117 C ATOM 14 C LIG 1 3.685 -0.318 -4.298 0.00 0.00 +0.161 C ATOM 15 O LIG 1 3.809 -1.620 -4.915 0.00 0.00 -0.351 OA ATOM 16 C LIG 1 2.493 -1.994 -4.448 0.00 0.00 +0.161 C ENDBRANCH 10 13 ENDBRANCH 2 7 BRANCH 5 17 ATOM 17 N LIG 1 1.216 -0.662 6.022 0.00 0.00 -0.189 N ATOM 18 H LIG 1 1.032 0.231 6.432 0.00 0.00 +0.000 HD BRANCH 17 19 ATOM 19 C LIG 1 1.286 -1.835 6.831 0.00 0.00 +0.129 C ATOM 20 C LIG 1 1.613 -1.406 8.238 0.00 0.00 +0.276 C ATOM 21 O LIG 1 2.643 -0.841 8.579 0.00 0.00 -0.266 OA ATOM 22 N LIG 1 0.568 -1.693 9.399 0.00 0.00 -0.291 N ATOM 23 C LIG 1 0.914 -1.210 10.745 0.00 0.00 +0.134 C ATOM 24 C LIG 1 -0.504 -2.332 9.091 0.00 0.00 +0.085 C ATOM 25 C LIG 1 -0.843 -2.819 7.742 0.00 0.00 +0.053 C ATOM 26 BR LIG 1 -2.446 -3.742 7.542 0.00 0.00 -0.047 Br ATOM 27 C LIG 1 -0.004 -2.580 6.726 0.00 0.00 +0.030 C ENDBRANCH 17 19 ENDBRANCH 5 17 TORSDOF 4 ENDMDL MODEL 5596 REMARK Name = DCSD006204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.031 -2.220 -0.132 0.00 0.00 +0.275 C ATOM 2 O LIG 1 4.679 -1.565 -0.957 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 4.320 -3.552 0.197 0.00 0.00 -0.175 N ATOM 4 H LIG 1 3.712 -3.979 0.891 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 1.663 -2.222 0.498 0.00 0.00 +0.012 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.125 A ATOM 7 C LIG 1 3.094 -0.504 1.412 0.00 0.00 +0.295 A ATOM 8 C LIG 1 2.009 0.031 2.105 0.00 0.00 +0.087 A ATOM 9 C LIG 1 0.750 -0.560 1.995 0.00 0.00 +0.064 A ATOM 10 CL LIG 1 -0.590 0.100 2.850 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 0.577 -1.687 1.191 0.00 0.00 +0.012 A BRANCH 7 12 ATOM 12 N LIG 1 4.367 0.118 1.541 0.00 0.00 +0.081 N ATOM 13 O LIG 1 4.679 1.030 0.739 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 5.138 -0.263 2.453 0.00 0.00 -0.576 OA ENDBRANCH 7 12 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 5.351 -4.380 -0.315 0.00 0.00 +0.074 A ATOM 16 C LIG 1 5.481 -5.692 0.138 0.00 0.00 +0.018 A ATOM 17 C LIG 1 6.495 -6.507 -0.367 0.00 0.00 +0.013 A ATOM 18 C LIG 1 7.378 -6.008 -1.324 0.00 0.00 +0.058 A ATOM 19 CL LIG 1 8.630 -7.013 -1.946 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 7.248 -4.695 -1.777 0.00 0.00 +0.013 A ATOM 21 C LIG 1 6.234 -3.881 -1.272 0.00 0.00 +0.018 A ENDBRANCH 3 15 TORSDOF 3 ENDMDL MODEL 5597 REMARK Name = DCSD006205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.958 -2.274 2.752 0.00 0.00 +0.269 C ATOM 2 O LIG 1 4.990 -2.675 2.197 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 3.755 -2.345 4.139 0.00 0.00 -0.175 N ATOM 4 H LIG 1 2.866 -1.983 4.475 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 4.628 -2.855 5.133 0.00 0.00 +0.074 A ATOM 6 C LIG 1 4.245 -2.839 6.473 0.00 0.00 +0.018 A ATOM 7 C LIG 1 5.103 -3.342 7.451 0.00 0.00 +0.013 A ATOM 8 C LIG 1 6.346 -3.860 7.087 0.00 0.00 +0.058 A ATOM 9 CL LIG 1 7.406 -4.480 8.293 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 6.730 -3.876 5.747 0.00 0.00 +0.013 A ATOM 11 C LIG 1 5.871 -3.373 4.769 0.00 0.00 +0.018 A ENDBRANCH 3 5 BRANCH 1 14 ATOM 12 C LIG 1 1.630 -1.399 -0.051 0.00 0.00 +0.069 A ATOM 13 C LIG 1 2.665 -1.998 0.668 0.00 0.00 +0.015 A ATOM 14 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.056 A ATOM 15 C LIG 1 2.057 -0.708 2.618 0.00 0.00 +0.005 A ATOM 16 C LIG 1 1.022 -0.110 1.899 0.00 0.00 +0.001 A ATOM 17 C LIG 1 0.808 -0.455 0.565 0.00 0.00 +0.010 A BRANCH 12 18 ATOM 18 C LIG 1 1.411 -1.753 -1.418 0.00 0.00 +0.100 C ATOM 19 N LIG 1 1.233 -2.040 -2.528 0.00 0.00 -0.191 NA ENDBRANCH 12 18 ENDBRANCH 1 14 TORSDOF 3 ENDMDL MODEL 5598 REMARK Name = DCSD006206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.364 0.114 2.652 0.00 0.00 +0.271 C ATOM 2 O LIG 1 -1.204 -0.577 3.244 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -0.399 1.517 2.633 0.00 0.00 -0.175 N ATOM 4 H LIG 1 0.348 1.971 2.112 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 2.355 -2.287 1.721 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.928 -1.639 0.626 0.00 0.00 +0.009 A ATOM 7 C LIG 1 2.419 -0.414 0.196 0.00 0.00 +0.062 A ATOM 8 BR LIG 1 3.205 0.457 -1.286 0.00 0.00 -0.047 Br ATOM 9 C LIG 1 1.337 0.164 0.861 0.00 0.00 +0.151 A ATOM 10 F LIG 1 0.841 1.342 0.452 0.00 0.00 -0.203 F ATOM 11 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.083 A ATOM 12 C LIG 1 1.273 -1.709 2.385 0.00 0.00 +0.007 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 -1.339 2.384 3.245 0.00 0.00 +0.074 A ATOM 14 C LIG 1 -1.204 3.765 3.111 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -2.129 4.618 3.713 0.00 0.00 +0.013 A ATOM 16 C LIG 1 -3.189 4.089 4.450 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 -4.331 5.141 5.193 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -3.324 2.707 4.584 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -2.398 1.855 3.982 0.00 0.00 +0.018 A ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 5599 REMARK Name = DCSD006207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.970 -2.278 2.735 0.00 0.00 +0.272 C ATOM 2 O LIG 1 4.276 -3.464 2.557 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 4.659 -1.428 3.613 0.00 0.00 -0.175 N ATOM 4 H LIG 1 4.310 -0.474 3.671 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 5.778 -1.727 4.431 0.00 0.00 +0.074 A ATOM 6 C LIG 1 6.329 -0.739 5.246 0.00 0.00 +0.018 A ATOM 7 C LIG 1 7.430 -1.033 6.051 0.00 0.00 +0.013 A ATOM 8 C LIG 1 7.980 -2.315 6.039 0.00 0.00 +0.058 A ATOM 9 CL LIG 1 9.338 -2.678 7.032 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 7.428 -3.303 5.223 0.00 0.00 +0.013 A ATOM 11 C LIG 1 6.327 -3.009 4.419 0.00 0.00 +0.018 A ENDBRANCH 3 5 BRANCH 1 14 ATOM 12 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.008 A ATOM 14 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.089 A ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.143 A ATOM 16 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 17 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A BRANCH 15 18 ATOM 18 O LIG 1 1.739 -1.091 4.037 0.00 0.00 -0.475 OA BRANCH 18 19 ATOM 19 C LIG 1 1.685 0.173 4.694 0.00 0.00 +0.205 C BRANCH 19 20 ATOM 20 C LIG 1 2.365 0.053 6.049 0.00 0.00 +0.047 C ATOM 21 C LIG 1 2.333 1.363 6.816 0.00 0.00 +0.004 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 1 14 TORSDOF 5 ENDMDL MODEL 5600 REMARK Name = DCSD006208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.011 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.056 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.015 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.141 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.294 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.269 C ATOM 8 O LIG 1 4.684 -3.176 0.385 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 4.318 -1.679 -1.357 0.00 0.00 -0.175 N ATOM 10 H LIG 1 3.724 -0.903 -1.639 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 5.314 -2.064 -2.289 0.00 0.00 +0.074 A ATOM 12 C LIG 1 5.431 -1.389 -3.504 0.00 0.00 +0.018 A ATOM 13 C LIG 1 6.411 -1.768 -4.421 0.00 0.00 +0.013 A ATOM 14 C LIG 1 7.275 -2.822 -4.123 0.00 0.00 +0.058 A ATOM 15 CL LIG 1 8.485 -3.290 -5.255 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 7.158 -3.497 -2.908 0.00 0.00 +0.013 A ATOM 17 C LIG 1 6.178 -3.118 -1.991 0.00 0.00 +0.018 A ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 4 18 ATOM 18 C LIG 1 1.784 -1.118 4.170 0.00 0.00 +0.424 C ATOM 19 F LIG 1 0.700 -1.783 4.663 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.751 0.119 4.746 0.00 0.00 -0.166 F ATOM 21 F LIG 1 2.874 -1.737 4.710 0.00 0.00 -0.166 F ENDBRANCH 4 18 BRANCH 5 22 ATOM 22 N LIG 1 -0.346 0.106 2.620 0.00 0.00 +0.081 N ATOM 23 O LIG 1 -0.289 1.319 2.935 0.00 0.00 +0.042 OA ATOM 24 O LIG 1 -1.348 -0.603 2.873 0.00 0.00 -0.576 OA ENDBRANCH 5 22 TORSDOF 4 ENDMDL MODEL 5601 REMARK Name = DCSD006209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.091 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.057 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.005 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.360 0.114 2.657 0.00 0.00 +0.269 C ATOM 8 O LIG 1 -0.239 0.591 3.794 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 -1.565 0.142 1.937 0.00 0.00 -0.175 N ATOM 10 H LIG 1 -1.538 -0.282 1.013 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -2.814 0.685 2.330 0.00 0.00 +0.074 A ATOM 12 C LIG 1 -3.908 0.615 1.466 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -5.137 1.149 1.853 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -5.273 1.752 3.103 0.00 0.00 +0.058 A ATOM 15 CL LIG 1 -6.790 2.411 3.581 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 -4.180 1.822 3.967 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -2.950 1.288 3.580 0.00 0.00 +0.018 A ENDBRANCH 9 11 ENDBRANCH 5 7 BRANCH 3 18 ATOM 18 N LIG 1 3.939 -2.261 2.739 0.00 0.00 -0.101 N ATOM 19 H LIG 1 4.860 -2.216 2.272 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 S LIG 1 3.619 -3.746 3.549 0.00 0.00 +0.075 S ATOM 21 O LIG 1 2.259 -3.782 4.048 0.00 0.00 -0.153 OA ATOM 22 O LIG 1 4.736 -4.039 4.429 0.00 0.00 -0.153 OA ATOM 23 C LIG 1 3.729 -4.880 2.182 0.00 0.00 +0.202 C ENDBRANCH 18 20 ENDBRANCH 3 18 TORSDOF 4 ENDMDL MODEL 5602 REMARK Name = DCSD006210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.061 A ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.080 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.290 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.079 A ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.078 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -0.467 -0.352 -1.484 0.00 0.00 -0.175 N ATOM 8 H LIG 1 0.143 -1.121 -1.752 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.273 0.158 -0.191 0.00 0.00 +0.269 C ATOM 10 O LIG 1 -0.938 1.092 0.277 0.00 0.00 -0.268 OA BRANCH 7 12 ATOM 11 C LIG 1 -2.284 1.110 -2.187 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -1.404 0.063 -2.463 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -1.446 -0.575 -3.703 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -2.368 -0.166 -4.667 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -3.247 0.881 -4.391 0.00 0.00 +0.058 A ATOM 16 CL LIG 1 -4.385 1.385 -5.580 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 -3.205 1.519 -3.151 0.00 0.00 +0.013 A ENDBRANCH 7 12 ENDBRANCH 1 9 BRANCH 5 18 ATOM 18 C LIG 1 4.075 -2.244 -0.112 0.00 0.00 +0.419 C ATOM 19 F LIG 1 4.212 -3.575 0.155 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.278 -1.681 0.205 0.00 0.00 -0.166 F ATOM 21 F LIG 1 3.984 -2.150 -1.471 0.00 0.00 -0.166 F ENDBRANCH 5 18 BRANCH 3 22 ATOM 22 N LIG 1 1.755 -1.100 4.095 0.00 0.00 +0.081 N ATOM 23 O LIG 1 2.697 -1.640 4.724 0.00 0.00 +0.042 OA ATOM 24 O LIG 1 0.776 -0.579 4.680 0.00 0.00 -0.576 OA ENDBRANCH 3 22 TORSDOF 4 ENDMDL MODEL 5603 REMARK Name = DCSD006211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.423 5.170 0.00 0.00 +0.250 C ATOM 2 O LIG 1 -4.449 -4.166 4.955 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.179 N ATOM 4 H LIG 1 -1.237 -4.159 4.871 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.073 A ATOM 6 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 9 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 10 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 8 11 ATOM 11 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 12 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 15 ATOM 15 C LIG 1 -2.837 -5.485 6.170 0.00 0.00 +0.114 C BRANCH 15 18 ATOM 16 C LIG 1 -3.075 -8.989 4.730 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -2.598 -7.714 5.034 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -3.351 -6.862 5.841 0.00 0.00 -0.012 A ATOM 19 C LIG 1 -4.581 -7.285 6.345 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -5.058 -8.560 6.041 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.304 -9.412 5.233 0.00 0.00 +0.010 A BRANCH 16 22 ATOM 22 C LIG 1 -2.304 -9.862 3.902 0.00 0.00 +0.100 C ATOM 23 N LIG 1 -1.677 -10.571 3.230 0.00 0.00 -0.191 NA ENDBRANCH 16 22 ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 5604 REMARK Name = DCSD006212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.045 -2.228 -0.095 0.00 0.00 +0.269 C ATOM 2 O LIG 1 4.414 -1.815 -1.204 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 4.693 -3.266 0.592 0.00 0.00 -0.175 N ATOM 4 H LIG 1 4.296 -3.515 1.495 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.059 A ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.044 A ATOM 8 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.166 A ATOM 9 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.174 A ATOM 10 F LIG 1 -0.276 0.067 2.596 0.00 0.00 -0.201 F ATOM 11 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.033 A BRANCH 8 12 ATOM 12 O LIG 1 1.758 -1.100 4.036 0.00 0.00 -0.469 OA ATOM 13 C LIG 1 2.851 -1.724 4.709 0.00 0.00 +0.253 C ENDBRANCH 8 12 ENDBRANCH 1 6 BRANCH 3 14 ATOM 14 C LIG 1 5.830 -4.013 0.192 0.00 0.00 +0.074 A ATOM 15 C LIG 1 6.332 -5.016 1.020 0.00 0.00 +0.018 A ATOM 16 C LIG 1 7.450 -5.752 0.626 0.00 0.00 +0.013 A ATOM 17 C LIG 1 8.066 -5.484 -0.596 0.00 0.00 +0.058 A ATOM 18 CL LIG 1 9.445 -6.391 -1.083 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 7.563 -4.480 -1.425 0.00 0.00 +0.013 A ATOM 20 C LIG 1 6.446 -3.745 -1.031 0.00 0.00 +0.018 A ENDBRANCH 3 14 TORSDOF 3 ENDMDL MODEL 5605 REMARK Name = DCSD006213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.962 1.175 0.487 0.00 0.00 -0.175 N ATOM 2 H LIG 1 -0.620 1.395 1.419 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.273 0.157 -0.191 0.00 0.00 +0.269 C ATOM 4 O LIG 1 -0.573 -0.221 -1.332 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -2.612 1.705 -1.224 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.072 1.935 0.041 0.00 0.00 +0.074 A ATOM 7 C LIG 1 -2.624 2.914 0.868 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -3.717 3.662 0.429 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -4.256 3.433 -0.836 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 -5.604 4.356 -1.378 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 -3.704 2.454 -1.663 0.00 0.00 +0.013 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.061 A ATOM 13 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.042 A ATOM 14 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.142 A ATOM 15 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.074 A ATOM 16 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.142 A ATOM 17 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.042 A BRANCH 14 18 ATOM 18 O LIG 1 1.758 -1.100 4.036 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 2.850 -1.724 4.710 0.00 0.00 +0.253 C ENDBRANCH 14 18 BRANCH 16 20 ATOM 20 O LIG 1 3.973 -2.192 -0.049 0.00 0.00 -0.471 OA ATOM 21 C LIG 1 4.997 -2.782 0.749 0.00 0.00 +0.253 C ENDBRANCH 16 20 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 5606 REMARK Name = DCSD006214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.978 -2.284 2.721 0.00 0.00 +0.275 C ATOM 2 O LIG 1 5.002 -2.659 2.138 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 3.795 -2.390 4.107 0.00 0.00 -0.175 N ATOM 4 H LIG 1 2.908 -2.045 4.465 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 4.689 -2.917 5.074 0.00 0.00 +0.074 A ATOM 6 C LIG 1 4.326 -2.938 6.420 0.00 0.00 +0.018 A ATOM 7 C LIG 1 5.205 -3.457 7.371 0.00 0.00 +0.013 A ATOM 8 C LIG 1 6.447 -3.954 6.975 0.00 0.00 +0.058 A ATOM 9 CL LIG 1 7.531 -4.594 8.149 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 6.809 -3.932 5.629 0.00 0.00 +0.013 A ATOM 11 C LIG 1 5.931 -3.413 4.678 0.00 0.00 +0.018 A ENDBRANCH 3 5 BRANCH 1 14 ATOM 12 C LIG 1 0.540 -1.663 1.395 0.00 0.00 +0.001 A ATOM 13 C LIG 1 1.616 -2.241 2.070 0.00 0.00 +0.011 A ATOM 14 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.124 A ATOM 15 C LIG 1 3.065 -0.485 1.261 0.00 0.00 +0.294 A ATOM 16 C LIG 1 1.989 0.093 0.587 0.00 0.00 +0.075 A ATOM 17 C LIG 1 0.727 -0.496 0.654 0.00 0.00 +0.006 A BRANCH 15 18 ATOM 18 N LIG 1 4.343 0.135 1.176 0.00 0.00 +0.081 N ATOM 19 O LIG 1 5.120 -0.203 0.252 0.00 0.00 +0.042 OA ATOM 20 O LIG 1 4.653 1.000 2.028 0.00 0.00 -0.576 OA ENDBRANCH 15 18 ENDBRANCH 1 14 TORSDOF 3 ENDMDL MODEL 5607 REMARK Name = DCSD006215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.071 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.051 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -0.403 0.137 2.651 0.00 0.00 +0.031 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.419 C ATOM 9 F LIG 1 4.212 -3.575 0.154 0.00 0.00 -0.166 F ATOM 10 F LIG 1 5.278 -1.681 0.203 0.00 0.00 -0.166 F ATOM 11 F LIG 1 3.982 -2.150 -1.472 0.00 0.00 -0.166 F ENDBRANCH 2 8 BRANCH 4 12 ATOM 12 C LIG 1 1.780 -1.114 4.132 0.00 0.00 +0.269 C ATOM 13 O LIG 1 0.887 -1.703 4.755 0.00 0.00 -0.268 OA ATOM 14 N LIG 1 2.860 -0.472 4.755 0.00 0.00 -0.175 N ATOM 15 H LIG 1 3.528 -0.024 4.133 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 3.141 -0.367 6.141 0.00 0.00 +0.074 A ATOM 17 C LIG 1 4.276 0.319 6.572 0.00 0.00 +0.018 A ATOM 18 C LIG 1 4.551 0.422 7.936 0.00 0.00 +0.013 A ATOM 19 C LIG 1 3.692 -0.161 8.867 0.00 0.00 +0.058 A ATOM 20 CL LIG 1 4.032 -0.033 10.550 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 2.557 -0.847 8.435 0.00 0.00 +0.013 A ATOM 22 C LIG 1 2.281 -0.951 7.072 0.00 0.00 +0.018 A ENDBRANCH 14 16 ENDBRANCH 4 12 TORSDOF 3 ENDMDL MODEL 5608 REMARK Name = DCSD006217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.193 -0.289 -1.793 0.00 0.00 +0.025 C ATOM 2 C LIG 1 -2.053 0.552 -2.749 0.00 0.00 +0.023 C ATOM 3 C LIG 1 -3.078 1.384 -1.982 0.00 0.00 +0.097 C ATOM 4 N LIG 1 -2.430 2.189 -0.948 0.00 0.00 -0.246 N ATOM 5 C LIG 1 -1.604 1.441 0.005 0.00 0.00 +0.097 C ATOM 6 C LIG 1 -2.651 3.568 -0.880 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -3.343 4.199 -1.677 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.552 0.610 -0.725 0.00 0.00 +0.023 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -0.126 -1.064 -2.563 0.00 0.00 +0.116 C BRANCH 9 12 ATOM 10 C LIG 1 0.270 -3.189 -1.346 0.00 0.00 +0.266 C ATOM 11 O LIG 1 -0.711 -3.770 -1.804 0.00 0.00 -0.268 OA ATOM 12 N LIG 1 0.623 -1.876 -1.664 0.00 0.00 -0.202 N ATOM 13 H LIG 1 1.424 -1.453 -1.184 0.00 0.00 +0.000 HD BRANCH 10 16 ATOM 14 C LIG 1 3.335 -4.740 0.182 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.482 -4.083 -0.705 0.00 0.00 +0.005 A ATOM 16 C LIG 1 1.140 -3.895 -0.371 0.00 0.00 +0.066 A ATOM 17 C LIG 1 0.653 -4.364 0.849 0.00 0.00 +0.062 A ATOM 18 CL LIG 1 -1.000 -4.151 1.301 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 1.506 -5.021 1.735 0.00 0.00 +0.011 A ATOM 20 C LIG 1 2.848 -5.209 1.401 0.00 0.00 +0.001 A ENDBRANCH 10 16 ENDBRANCH 9 12 ENDBRANCH 1 9 BRANCH 6 21 ATOM 21 O LIG 1 -2.012 4.154 0.180 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.189 5.568 0.321 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -1.647 6.254 -0.932 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -1.406 6.009 1.556 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -3.679 5.856 0.498 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 5 ENDMDL MODEL 5609 REMARK Name = DCSD006218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.360 0.115 2.657 0.00 0.00 +0.269 C ATOM 2 O LIG 1 -0.238 0.593 3.794 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -1.565 0.143 1.938 0.00 0.00 -0.175 N ATOM 4 H LIG 1 -1.538 -0.282 1.014 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.813 0.688 2.330 0.00 0.00 +0.074 A ATOM 6 C LIG 1 -3.907 0.618 1.468 0.00 0.00 +0.018 A ATOM 7 C LIG 1 -5.136 1.153 1.854 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -5.271 1.758 3.104 0.00 0.00 +0.058 A ATOM 9 CL LIG 1 -6.787 2.418 3.581 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 -4.177 1.827 3.967 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -2.948 1.292 3.580 0.00 0.00 +0.018 A ENDBRANCH 3 5 BRANCH 1 16 ATOM 12 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 13 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.035 A ATOM 14 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.005 A ATOM 16 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.055 A ATOM 17 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.005 A BRANCH 13 18 ATOM 18 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.173 C ATOM 19 O LIG 1 5.194 -2.304 0.347 0.00 0.00 -0.291 OA ATOM 20 C LIG 1 3.787 -2.802 -1.457 0.00 0.00 +0.077 C ENDBRANCH 13 18 ENDBRANCH 1 16 TORSDOF 3 ENDMDL MODEL 5610 REMARK Name = DCSD006219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.361 0.114 2.657 0.00 0.00 +0.269 C ATOM 2 O LIG 1 -1.489 0.173 2.149 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -0.076 0.576 3.952 0.00 0.00 -0.175 N ATOM 4 H LIG 1 0.888 0.472 4.256 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.959 1.167 4.890 0.00 0.00 +0.074 A ATOM 6 C LIG 1 -0.484 1.565 6.139 0.00 0.00 +0.018 A ATOM 7 C LIG 1 -1.353 2.148 7.063 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -2.697 2.331 6.737 0.00 0.00 +0.058 A ATOM 9 CL LIG 1 -3.769 3.049 7.875 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 -3.172 1.932 5.487 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -2.303 1.350 4.564 0.00 0.00 +0.018 A ENDBRANCH 3 5 BRANCH 1 16 ATOM 12 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 13 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.015 A ATOM 14 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.048 A ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 16 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.057 A ATOM 17 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.005 A BRANCH 14 18 ATOM 18 N LIG 1 3.926 -2.253 2.731 0.00 0.00 -0.304 N ATOM 19 C LIG 1 3.898 -2.268 4.180 0.00 0.00 +0.112 C ATOM 20 C LIG 1 5.051 -2.852 2.040 0.00 0.00 +0.112 C ENDBRANCH 14 18 ENDBRANCH 1 16 TORSDOF 3 ENDMDL MODEL 5611 REMARK Name = DCSD006220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.689 -0.112 2.740 0.00 0.00 +0.019 A ATOM 2 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.068 A ATOM 3 C LIG 1 0.605 -1.232 2.498 0.00 0.00 +0.115 A ATOM 4 N LIG 1 0.367 -1.226 3.829 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 1.314 -0.651 4.605 0.00 0.00 +0.152 A ATOM 6 C LIG 1 2.480 -0.086 4.115 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.303 N ATOM 8 C LIG 1 3.101 -1.437 0.003 0.00 0.00 +0.108 C ATOM 9 C LIG 1 3.428 -0.960 -1.414 0.00 0.00 +0.094 C ATOM 10 N LIG 1 2.258 -1.080 -2.293 0.00 0.00 -0.269 NA ATOM 11 C LIG 1 2.597 -0.673 -3.656 0.00 0.00 +0.090 C ATOM 12 C LIG 1 1.156 -0.263 -1.771 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.753 -0.716 -0.365 0.00 0.00 +0.108 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.117 -0.618 6.008 0.00 0.00 -0.191 N ATOM 15 H LIG 1 1.537 0.167 6.486 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 0.445 -1.493 6.779 0.00 0.00 +0.107 A ATOM 17 C LIG 1 -0.192 -0.952 8.002 0.00 0.00 +0.163 A ATOM 18 N LIG 1 -0.963 -1.984 8.877 0.00 0.00 -0.285 N ATOM 19 C LIG 1 -1.050 -3.322 8.537 0.00 0.00 +0.093 A ATOM 20 C LIG 1 -0.445 -3.738 7.411 0.00 0.00 +0.077 A ATOM 21 CL LIG 1 -0.521 -5.398 6.940 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 -1.437 -1.210 9.919 0.00 0.00 +0.102 A ATOM 23 C LIG 1 -1.016 0.051 9.691 0.00 0.00 +0.120 A ATOM 24 N LIG 1 -0.255 0.231 8.527 0.00 0.00 -0.224 NA ATOM 25 C LIG 1 0.295 -2.816 6.548 0.00 0.00 +0.033 A ENDBRANCH 14 16 ENDBRANCH 5 14 TORSDOF 3 ENDMDL MODEL 5612 REMARK Name = DCSD006221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 2 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.271 C ATOM 4 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.077 A ATOM 6 C LIG 1 -1.756 -5.388 6.904 0.00 0.00 +0.104 A ATOM 7 N LIG 1 -1.396 -6.287 7.848 0.00 0.00 -0.240 NA ATOM 8 C LIG 1 -2.272 -7.289 8.087 0.00 0.00 +0.128 A ATOM 9 C LIG 1 -3.484 -7.434 7.431 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -4.306 -8.450 7.715 0.00 0.00 -0.203 F ATOM 11 C LIG 1 -3.818 -6.489 6.467 0.00 0.00 +0.037 A ENDBRANCH 3 5 BRANCH 1 16 ATOM 12 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 13 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 14 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 16 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 17 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 13 18 ATOM 18 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 19 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 13 18 ENDBRANCH 1 16 TORSDOF 3 ENDMDL MODEL 5613 REMARK Name = DCSD006222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.068 A ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.080 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.296 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.150 A ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.296 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.080 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -0.468 -0.352 -1.483 0.00 0.00 -0.175 N ATOM 8 H LIG 1 0.142 -1.120 -1.752 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.273 0.158 -0.190 0.00 0.00 +0.269 C ATOM 10 O LIG 1 -0.939 1.092 0.278 0.00 0.00 -0.268 OA BRANCH 7 12 ATOM 11 C LIG 1 -2.285 1.110 -2.186 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -1.405 0.064 -2.462 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -1.448 -0.574 -3.702 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -2.370 -0.165 -4.665 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -3.250 0.881 -4.389 0.00 0.00 +0.058 A ATOM 16 CL LIG 1 -4.388 1.386 -5.577 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 -3.207 1.519 -3.149 0.00 0.00 +0.013 A ENDBRANCH 7 12 ENDBRANCH 1 9 BRANCH 3 18 ATOM 18 N LIG 1 1.758 -1.097 4.095 0.00 0.00 +0.081 N ATOM 19 O LIG 1 2.700 -1.637 4.724 0.00 0.00 +0.042 OA ATOM 20 O LIG 1 0.781 -0.572 4.681 0.00 0.00 -0.576 OA ENDBRANCH 3 18 BRANCH 5 21 ATOM 21 N LIG 1 4.020 -2.213 -0.078 0.00 0.00 +0.081 N ATOM 22 O LIG 1 4.941 -2.742 0.589 0.00 0.00 +0.042 OA ATOM 23 O LIG 1 4.040 -2.181 -1.332 0.00 0.00 -0.576 OA ENDBRANCH 5 21 TORSDOF 4 ENDMDL MODEL 5614 REMARK Name = DCSD006223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.269 C ATOM 2 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 4 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -1.742 -5.367 6.896 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.061 A ATOM 7 C LIG 1 -3.838 -6.482 6.452 0.00 0.00 +0.080 A ATOM 8 C LIG 1 -3.531 -7.443 7.415 0.00 0.00 +0.286 A ATOM 9 C LIG 1 -2.329 -7.367 8.118 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -1.969 -8.380 9.156 0.00 0.00 +0.037 C ATOM 11 C LIG 1 -1.434 -6.328 7.859 0.00 0.00 +0.002 A BRANCH 8 12 ATOM 12 N LIG 1 -4.458 -8.494 7.663 0.00 0.00 +0.081 N ATOM 13 O LIG 1 -5.341 -8.328 8.537 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -4.363 -9.554 7.000 0.00 0.00 -0.576 OA ENDBRANCH 8 12 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 16 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 17 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 19 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 20 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 18 21 ATOM 21 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 22 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 24 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 18 21 ENDBRANCH 3 15 TORSDOF 4 ENDMDL MODEL 5615 REMARK Name = DCSD006224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 2 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.270 C ATOM 4 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.072 A ATOM 6 C LIG 1 -3.386 -6.762 6.086 0.00 0.00 +0.062 A ATOM 7 CL LIG 1 -4.348 -7.285 4.750 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 -3.054 -7.692 7.072 0.00 0.00 +0.018 A ATOM 9 C LIG 1 -2.278 -7.303 8.164 0.00 0.00 +0.076 A ATOM 10 C LIG 1 -1.836 -5.984 8.270 0.00 0.00 +0.290 A ATOM 11 C LIG 1 -2.168 -5.055 7.285 0.00 0.00 +0.081 A BRANCH 10 12 ATOM 12 N LIG 1 -1.046 -5.588 9.382 0.00 0.00 +0.081 N ATOM 13 O LIG 1 -0.658 -4.397 9.459 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -0.759 -6.439 10.258 0.00 0.00 -0.576 OA ENDBRANCH 10 12 ENDBRANCH 3 5 BRANCH 1 19 ATOM 15 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 17 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 19 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 20 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 16 21 ATOM 21 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 22 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 24 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 16 21 ENDBRANCH 1 19 TORSDOF 4 ENDMDL MODEL 5616 REMARK Name = DCSD006225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.275 C ATOM 2 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 4 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -2.196 -6.556 5.805 0.00 0.00 +0.012 A ATOM 6 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.125 A ATOM 7 C LIG 1 -3.364 -5.314 7.516 0.00 0.00 +0.295 A ATOM 8 C LIG 1 -3.038 -6.295 8.452 0.00 0.00 +0.087 A ATOM 9 C LIG 1 -2.290 -7.407 8.064 0.00 0.00 +0.064 A ATOM 10 CL LIG 1 -1.886 -8.618 9.218 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 -1.869 -7.537 6.740 0.00 0.00 +0.012 A BRANCH 7 12 ATOM 12 N LIG 1 -4.129 -4.190 7.937 0.00 0.00 +0.081 N ATOM 13 O LIG 1 -5.379 -4.251 7.875 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -3.529 -3.173 8.357 0.00 0.00 -0.576 OA ENDBRANCH 7 12 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 16 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 17 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 19 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 20 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 18 21 ATOM 21 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 22 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 24 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 18 21 ENDBRANCH 3 15 TORSDOF 4 ENDMDL MODEL 5617 REMARK Name = DCSD006226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.780 -1.114 4.132 0.00 0.00 +0.269 C ATOM 2 O LIG 1 0.887 -1.703 4.755 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 2.860 -0.472 4.755 0.00 0.00 -0.175 N ATOM 4 H LIG 1 3.528 -0.024 4.133 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.005 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 7 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.031 C ATOM 8 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.051 A ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.017 A ATOM 11 C LIG 1 -0.403 0.137 2.651 0.00 0.00 +0.031 C ATOM 12 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 C LIG 1 3.141 -0.367 6.141 0.00 0.00 +0.074 A ATOM 14 C LIG 1 4.276 0.319 6.572 0.00 0.00 +0.018 A ATOM 15 C LIG 1 4.551 0.422 7.936 0.00 0.00 +0.013 A ATOM 16 C LIG 1 3.692 -0.161 8.867 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 4.032 -0.033 10.550 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 2.557 -0.847 8.435 0.00 0.00 +0.013 A ATOM 19 C LIG 1 2.281 -0.951 7.072 0.00 0.00 +0.018 A ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 5618 REMARK Name = DCSD006227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.275 C ATOM 2 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 4 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -2.196 -6.556 5.806 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.125 A ATOM 7 C LIG 1 -3.366 -5.313 7.515 0.00 0.00 +0.295 A ATOM 8 C LIG 1 -3.041 -6.295 8.452 0.00 0.00 +0.082 A ATOM 9 C LIG 1 -2.293 -7.407 8.065 0.00 0.00 +0.041 A ATOM 10 BR LIG 1 -1.852 -8.737 9.332 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 -1.871 -7.538 6.742 0.00 0.00 +0.007 A BRANCH 7 12 ATOM 12 N LIG 1 -4.129 -4.187 7.934 0.00 0.00 +0.081 N ATOM 13 O LIG 1 -5.379 -4.245 7.870 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -3.527 -3.171 8.355 0.00 0.00 -0.576 OA ENDBRANCH 7 12 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 16 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 17 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 19 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 20 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 18 21 ATOM 21 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 22 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 24 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 18 21 ENDBRANCH 3 15 TORSDOF 4 ENDMDL MODEL 5619 REMARK Name = DCSD006228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.269 C ATOM 2 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 4 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -1.741 -5.367 6.896 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.056 A ATOM 7 C LIG 1 -3.838 -6.482 6.452 0.00 0.00 +0.006 A ATOM 8 C LIG 1 -3.530 -7.444 7.415 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -4.510 -8.543 7.670 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -2.328 -7.366 8.118 0.00 0.00 +0.286 A ATOM 11 C LIG 1 -1.434 -6.328 7.858 0.00 0.00 +0.075 A BRANCH 10 12 ATOM 12 N LIG 1 -1.994 -8.335 9.104 0.00 0.00 +0.081 N ATOM 13 O LIG 1 -1.363 -9.361 8.756 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -2.340 -8.134 10.293 0.00 0.00 -0.576 OA ENDBRANCH 10 12 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 16 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 17 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 19 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 20 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 18 21 ATOM 21 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 22 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 24 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 18 21 ENDBRANCH 3 15 TORSDOF 4 ENDMDL MODEL 5620 REMARK Name = DCSD006229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.271 C ATOM 2 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 4 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -3.819 -6.489 6.467 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.075 A ATOM 7 C LIG 1 -1.756 -5.389 6.904 0.00 0.00 +0.104 A ATOM 8 N LIG 1 -1.397 -6.288 7.848 0.00 0.00 -0.232 NA ATOM 9 C LIG 1 -2.273 -7.289 8.088 0.00 0.00 +0.138 A ATOM 10 CL LIG 1 -1.778 -8.406 9.292 0.00 0.00 -0.061 Cl ATOM 11 C LIG 1 -3.485 -7.433 7.431 0.00 0.00 +0.031 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 14 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 16 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 15 18 ATOM 18 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 19 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 15 18 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 5621 REMARK Name = DCSD006230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.269 C ATOM 2 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 4 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -3.838 -6.482 6.453 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -1.741 -5.366 6.895 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -1.433 -6.326 7.859 0.00 0.00 -0.004 A ATOM 9 C LIG 1 -2.327 -7.365 8.120 0.00 0.00 -0.022 A ATOM 10 C LIG 1 -3.530 -7.443 7.417 0.00 0.00 -0.004 A BRANCH 9 11 ATOM 11 C LIG 1 -1.999 -8.391 9.151 0.00 0.00 +0.026 C ATOM 12 C LIG 1 -2.500 -8.001 10.539 0.00 0.00 +0.005 C ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 14 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 15 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 17 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 16 19 ATOM 19 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 20 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 16 19 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 5622 REMARK Name = DCSD006231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 2 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.273 C ATOM 4 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.110 A ATOM 6 C LIG 1 -3.812 -5.664 7.262 0.00 0.00 +0.149 A ATOM 7 F LIG 1 -4.945 -4.956 7.375 0.00 0.00 -0.204 F ATOM 8 C LIG 1 -3.504 -6.626 8.224 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -2.328 -7.368 8.116 0.00 0.00 +0.145 A ATOM 10 F LIG 1 -2.033 -8.292 9.040 0.00 0.00 -0.204 F ATOM 11 C LIG 1 -1.460 -7.149 7.047 0.00 0.00 +0.059 A ATOM 12 C LIG 1 -1.768 -6.186 6.085 0.00 0.00 +0.149 A ATOM 13 F LIG 1 -0.926 -5.984 5.061 0.00 0.00 -0.204 F ENDBRANCH 3 5 BRANCH 1 18 ATOM 14 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 16 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 18 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 19 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 15 20 ATOM 20 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 21 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 15 20 ENDBRANCH 1 18 TORSDOF 3 ENDMDL MODEL 5623 REMARK Name = DCSD006232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.271 C ATOM 2 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 4 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -3.814 -5.660 7.261 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.083 A ATOM 7 C LIG 1 -1.769 -6.189 6.089 0.00 0.00 +0.151 A ATOM 8 F LIG 1 -0.926 -5.991 5.065 0.00 0.00 -0.204 F ATOM 9 C LIG 1 -1.464 -7.149 7.053 0.00 0.00 +0.105 A ATOM 10 C LIG 1 -2.335 -7.365 8.122 0.00 0.00 +0.292 A ATOM 11 C LIG 1 -3.510 -6.620 8.225 0.00 0.00 +0.076 A BRANCH 10 12 ATOM 12 N LIG 1 -2.024 -8.342 9.104 0.00 0.00 +0.081 N ATOM 13 O LIG 1 -0.962 -9.001 8.991 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -2.820 -8.520 10.057 0.00 0.00 -0.576 OA ENDBRANCH 10 12 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 16 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 17 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 19 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 20 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 18 21 ATOM 21 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 22 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 24 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 18 21 ENDBRANCH 3 15 TORSDOF 4 ENDMDL MODEL 5624 REMARK Name = DCSD006233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 2 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.269 C ATOM 4 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.062 A ATOM 6 C LIG 1 -3.839 -6.482 6.452 0.00 0.00 +0.012 A ATOM 7 C LIG 1 -3.532 -7.444 7.414 0.00 0.00 +0.041 A ATOM 8 BR LIG 1 -4.744 -8.851 7.764 0.00 0.00 -0.049 Br ATOM 9 C LIG 1 -2.330 -7.367 8.118 0.00 0.00 +0.082 A ATOM 10 C LIG 1 -1.435 -6.329 7.859 0.00 0.00 +0.291 A ATOM 11 C LIG 1 -1.742 -5.367 6.896 0.00 0.00 +0.080 A BRANCH 10 12 ATOM 12 N LIG 1 -0.212 -6.251 8.576 0.00 0.00 +0.081 N ATOM 13 O LIG 1 0.045 -7.126 9.438 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 0.579 -5.309 8.328 0.00 0.00 -0.576 OA ENDBRANCH 10 12 ENDBRANCH 3 5 BRANCH 1 19 ATOM 15 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 17 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 19 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 20 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 16 21 ATOM 21 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 22 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 24 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 16 21 ENDBRANCH 1 19 TORSDOF 4 ENDMDL MODEL 5625 REMARK Name = DCSD006234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.269 C ATOM 2 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 4 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -2.202 -5.064 7.311 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.059 A ATOM 7 C LIG 1 -3.364 -6.766 6.051 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -3.043 -7.709 7.028 0.00 0.00 +0.034 A ATOM 9 C LIG 1 -2.302 -7.328 8.147 0.00 0.00 +0.140 A ATOM 10 F LIG 1 -1.994 -8.232 9.086 0.00 0.00 -0.204 F ATOM 11 C LIG 1 -1.882 -6.006 8.289 0.00 0.00 +0.030 A BRANCH 7 12 ATOM 12 C LIG 1 -4.159 -7.201 4.864 0.00 0.00 +0.419 C ATOM 13 F LIG 1 -3.495 -7.004 3.689 0.00 0.00 -0.166 F ATOM 14 F LIG 1 -5.346 -6.539 4.731 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -4.489 -8.525 4.883 0.00 0.00 -0.166 F ENDBRANCH 7 12 ENDBRANCH 1 6 BRANCH 3 16 ATOM 16 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 17 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 18 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 20 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 21 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 19 22 ATOM 22 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 23 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 24 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 25 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 19 22 ENDBRANCH 3 16 TORSDOF 4 ENDMDL MODEL 5626 REMARK Name = DCSD006235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 2 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.269 C ATOM 4 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 7 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 10 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 6 11 ATOM 11 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 12 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 6 11 ENDBRANCH 1 9 BRANCH 3 15 ATOM 15 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.061 A ATOM 16 C LIG 1 -1.742 -5.367 6.896 0.00 0.00 +0.042 A ATOM 17 C LIG 1 -1.435 -6.329 7.859 0.00 0.00 +0.142 A ATOM 18 C LIG 1 -2.330 -7.367 8.118 0.00 0.00 +0.074 A ATOM 19 C LIG 1 -3.531 -7.444 7.415 0.00 0.00 +0.142 A ATOM 20 C LIG 1 -3.838 -6.482 6.452 0.00 0.00 +0.042 A BRANCH 17 21 ATOM 21 O LIG 1 -0.262 -6.254 8.546 0.00 0.00 -0.471 OA ATOM 22 C LIG 1 -0.012 -7.270 9.516 0.00 0.00 +0.253 C ENDBRANCH 17 21 BRANCH 19 23 ATOM 23 O LIG 1 -4.405 -8.456 7.668 0.00 0.00 -0.471 OA ATOM 24 C LIG 1 -4.029 -9.404 8.665 0.00 0.00 +0.253 C ENDBRANCH 19 23 ENDBRANCH 3 15 TORSDOF 5 ENDMDL MODEL 5627 REMARK Name = DCSD006236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 2 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.270 C ATOM 4 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.066 A ATOM 6 C LIG 1 -3.386 -6.762 6.086 0.00 0.00 +0.062 A ATOM 7 CL LIG 1 -4.345 -7.286 4.748 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 -3.056 -7.691 7.073 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -2.283 -7.301 8.166 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.840 -5.983 8.273 0.00 0.00 +0.030 A ATOM 11 I LIG 1 -0.688 -5.403 9.903 0.00 0.00 -0.043 I ATOM 12 C LIG 1 -2.170 -5.054 7.286 0.00 0.00 +0.011 A ENDBRANCH 3 5 BRANCH 1 17 ATOM 13 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 15 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 17 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 18 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 14 19 ATOM 19 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 20 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 14 19 ENDBRANCH 1 17 TORSDOF 3 ENDMDL MODEL 5628 REMARK Name = DCSD006237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.270 C ATOM 2 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 4 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -2.170 -5.053 7.285 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.066 A ATOM 7 C LIG 1 -3.386 -6.763 6.087 0.00 0.00 +0.064 A ATOM 8 CL LIG 1 -4.345 -7.287 4.750 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 -3.054 -7.691 7.074 0.00 0.00 +0.041 A ATOM 10 C LIG 1 -2.280 -7.300 8.167 0.00 0.00 +0.141 A ATOM 11 F LIG 1 -1.960 -8.191 9.114 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -1.838 -5.981 8.272 0.00 0.00 +0.030 A ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 14 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 15 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 17 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 16 19 ATOM 19 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 20 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 16 19 ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 5629 REMARK Name = DCSD006238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.269 C ATOM 2 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 4 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 -1.435 -6.329 7.859 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -2.330 -7.367 8.118 0.00 0.00 +0.030 A ATOM 7 C LIG 1 -3.532 -7.443 7.415 0.00 0.00 +0.140 A ATOM 8 F LIG 1 -4.391 -8.440 7.663 0.00 0.00 -0.204 F ATOM 9 C LIG 1 -3.839 -6.482 6.452 0.00 0.00 +0.034 A ATOM 10 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -1.742 -5.367 6.896 0.00 0.00 +0.005 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 14 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 16 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 15 18 ATOM 18 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 19 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 15 18 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 5630 REMARK Name = DCSD006239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.423 5.170 0.00 0.00 +0.250 C ATOM 2 O LIG 1 -4.449 -4.166 4.955 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.179 N ATOM 4 H LIG 1 -1.237 -4.159 4.871 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.073 A ATOM 6 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 9 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 10 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 8 11 ATOM 11 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 12 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 15 ATOM 15 C LIG 1 -2.837 -5.485 6.170 0.00 0.00 +0.114 C BRANCH 15 18 ATOM 16 C LIG 1 -5.577 -7.060 8.242 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -4.645 -6.825 7.231 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -3.828 -5.696 7.284 0.00 0.00 -0.007 A ATOM 19 C LIG 1 -3.943 -4.802 8.348 0.00 0.00 +0.031 A ATOM 20 BR LIG 1 -2.857 -3.251 8.463 0.00 0.00 -0.049 Br ATOM 21 C LIG 1 -4.874 -5.037 9.360 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -5.691 -6.166 9.307 0.00 0.00 +0.001 A ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 5631 REMARK Name = DCSD006240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.270 C ATOM 2 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 4 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -1.838 -5.982 8.272 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -2.170 -5.054 7.285 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.066 A ATOM 8 C LIG 1 -3.386 -6.763 6.086 0.00 0.00 +0.062 A ATOM 9 CL LIG 1 -4.346 -7.286 4.750 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 -3.055 -7.691 7.073 0.00 0.00 +0.011 A ATOM 11 C LIG 1 -2.281 -7.301 8.166 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 14 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 16 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 15 18 ATOM 18 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 19 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 15 18 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 5632 REMARK Name = DCSD006241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.269 C ATOM 2 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 4 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -3.531 -7.444 7.414 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.329 -7.367 8.118 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -1.434 -6.329 7.859 0.00 0.00 +0.048 A ATOM 8 C LIG 1 -1.742 -5.367 6.896 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.057 A ATOM 10 C LIG 1 -3.838 -6.482 6.452 0.00 0.00 +0.005 A BRANCH 7 11 ATOM 11 N LIG 1 -0.219 -6.251 8.570 0.00 0.00 -0.304 N ATOM 12 C LIG 1 0.724 -5.184 8.299 0.00 0.00 +0.112 C ATOM 13 C LIG 1 0.109 -7.245 9.573 0.00 0.00 +0.112 C ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 3 14 ATOM 14 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 15 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 16 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 17 20 ATOM 20 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 21 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 17 20 ENDBRANCH 3 14 TORSDOF 4 ENDMDL MODEL 5633 REMARK Name = DCSD006242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 2 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.269 C ATOM 4 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.060 A ATOM 6 C LIG 1 -1.742 -5.367 6.896 0.00 0.00 +0.034 A ATOM 7 C LIG 1 -1.434 -6.328 7.859 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -0.280 -6.254 8.535 0.00 0.00 -0.204 F ATOM 9 C LIG 1 -2.329 -7.366 8.118 0.00 0.00 +0.059 A ATOM 10 C LIG 1 -3.531 -7.443 7.415 0.00 0.00 +0.142 A ATOM 11 F LIG 1 -4.390 -8.441 7.664 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -3.838 -6.482 6.452 0.00 0.00 +0.034 A ENDBRANCH 3 5 BRANCH 1 17 ATOM 13 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 15 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 17 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 18 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 14 19 ATOM 19 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 20 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 14 19 ENDBRANCH 1 17 TORSDOF 3 ENDMDL MODEL 5634 REMARK Name = DCSD006243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.270 C ATOM 2 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 4 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 -1.833 -5.966 8.273 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.271 -7.287 8.176 0.00 0.00 +0.012 A ATOM 7 C LIG 1 -3.045 -7.686 7.086 0.00 0.00 +0.068 A ATOM 8 CL LIG 1 -3.553 -9.339 7.029 0.00 0.00 -0.081 Cl ATOM 9 C LIG 1 -3.382 -6.765 6.095 0.00 0.00 +0.073 A ATOM 10 CL LIG 1 -4.346 -7.240 4.732 0.00 0.00 -0.081 Cl ATOM 11 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.067 A ATOM 12 C LIG 1 -2.169 -5.045 7.282 0.00 0.00 +0.005 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 14 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 15 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 17 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 16 19 ATOM 19 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 20 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 16 19 ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 5635 REMARK Name = DCSD006244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.000 -2.204 -0.065 0.00 0.00 -0.175 N ATOM 2 H LIG 1 4.661 -1.544 -0.491 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.301 -3.570 -0.237 0.00 0.00 +0.271 C ATOM 4 O LIG 1 3.612 -4.485 0.209 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 1.969 -2.446 1.220 0.00 0.00 +0.018 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.074 A ATOM 7 C LIG 1 2.794 -0.243 0.669 0.00 0.00 +0.018 A ATOM 8 C LIG 1 1.715 0.330 1.342 0.00 0.00 +0.013 A ATOM 9 C LIG 1 0.763 -0.485 1.954 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 -0.569 0.222 2.785 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 0.890 -1.873 1.893 0.00 0.00 +0.013 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 5.548 -3.848 -0.971 0.00 0.00 +0.075 A ATOM 13 C LIG 1 6.596 -2.942 -0.965 0.00 0.00 +0.103 A ATOM 14 N LIG 1 7.765 -3.133 -1.617 0.00 0.00 -0.242 NA ATOM 15 C LIG 1 7.886 -4.290 -2.305 0.00 0.00 +0.105 A ATOM 16 C LIG 1 6.899 -5.260 -2.373 0.00 0.00 +0.054 A ATOM 17 BR LIG 1 7.158 -6.844 -3.358 0.00 0.00 -0.047 Br ATOM 18 C LIG 1 5.710 -5.027 -1.690 0.00 0.00 +0.014 A ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 5636 REMARK Name = DCSD006245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.269 C ATOM 2 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 4 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -3.838 -6.482 6.452 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.056 A ATOM 7 C LIG 1 -1.742 -5.367 6.896 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -1.435 -6.328 7.859 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -2.329 -7.366 8.119 0.00 0.00 +0.140 A ATOM 10 F LIG 1 -2.034 -8.289 9.043 0.00 0.00 -0.204 F ATOM 11 C LIG 1 -3.531 -7.443 7.415 0.00 0.00 +0.030 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 14 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 16 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 15 18 ATOM 18 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 19 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 15 18 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 5637 REMARK Name = DCSD006246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.000 -2.204 -0.065 0.00 0.00 -0.175 N ATOM 2 H LIG 1 4.621 -1.546 -0.549 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.301 -3.570 -0.237 0.00 0.00 +0.270 C ATOM 4 O LIG 1 3.656 -4.484 0.273 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 2.071 -2.442 1.370 0.00 0.00 +0.018 A ATOM 6 C LIG 1 2.968 -1.629 0.677 0.00 0.00 +0.074 A ATOM 7 C LIG 1 2.832 -0.242 0.725 0.00 0.00 +0.018 A ATOM 8 C LIG 1 1.800 0.333 1.466 0.00 0.00 +0.013 A ATOM 9 C LIG 1 0.903 -0.480 2.160 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 -0.370 0.229 3.075 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 1.039 -1.867 2.112 0.00 0.00 +0.013 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 5.493 -3.850 -1.056 0.00 0.00 +0.071 A ATOM 13 C LIG 1 5.427 -4.590 -2.231 0.00 0.00 -0.014 A ATOM 14 C LIG 1 4.131 -5.144 -2.724 0.00 0.00 +0.031 C ATOM 15 C LIG 1 6.585 -4.824 -2.965 0.00 0.00 +0.017 A ATOM 16 C LIG 1 7.774 -4.299 -2.485 0.00 0.00 +0.099 A ATOM 17 N LIG 1 7.877 -3.575 -1.348 0.00 0.00 -0.242 NA ATOM 18 C LIG 1 6.731 -3.369 -0.661 0.00 0.00 +0.103 A ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 5638 REMARK Name = DCSD006247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.269 C ATOM 2 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 4 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -1.433 -6.327 7.859 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -2.328 -7.366 8.119 0.00 0.00 +0.075 A ATOM 7 C LIG 1 -3.530 -7.443 7.416 0.00 0.00 +0.290 A ATOM 8 C LIG 1 -3.838 -6.482 6.452 0.00 0.00 +0.080 A ATOM 9 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.061 A ATOM 10 C LIG 1 -1.741 -5.366 6.896 0.00 0.00 +0.005 A BRANCH 7 11 ATOM 11 N LIG 1 -4.440 -8.501 7.681 0.00 0.00 +0.081 N ATOM 12 O LIG 1 -5.516 -8.553 7.038 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 -4.143 -9.354 8.551 0.00 0.00 -0.576 OA ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 3 14 ATOM 14 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 15 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 16 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 17 20 ATOM 20 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 21 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 17 20 ENDBRANCH 3 14 TORSDOF 4 ENDMDL MODEL 5639 REMARK Name = DCSD006248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.986 -2.286 2.707 0.00 0.00 +0.270 C ATOM 2 O LIG 1 5.008 -2.650 2.113 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 3.813 -2.407 4.093 0.00 0.00 -0.175 N ATOM 4 H LIG 1 2.927 -2.070 4.460 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 1.461 0.288 1.745 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.515 -0.362 2.388 0.00 0.00 +0.005 A ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.062 A ATOM 8 C LIG 1 2.189 -2.292 0.973 0.00 0.00 +0.039 A ATOM 9 BR LIG 1 2.640 -4.048 0.411 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 1.135 -1.643 0.329 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.772 -0.352 0.715 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 4.716 -2.939 5.048 0.00 0.00 +0.074 A ATOM 13 C LIG 1 4.362 -2.976 6.397 0.00 0.00 +0.018 A ATOM 14 C LIG 1 5.250 -3.501 7.336 0.00 0.00 +0.013 A ATOM 15 C LIG 1 6.491 -3.988 6.927 0.00 0.00 +0.058 A ATOM 16 CL LIG 1 7.587 -4.635 8.086 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 6.845 -3.951 5.578 0.00 0.00 +0.013 A ATOM 18 C LIG 1 5.957 -3.426 4.638 0.00 0.00 +0.018 A ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 5640 REMARK Name = DCSD006249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.271 C ATOM 2 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 4 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -3.814 -5.660 7.261 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.083 A ATOM 7 C LIG 1 -1.768 -6.188 6.089 0.00 0.00 +0.147 A ATOM 8 F LIG 1 -0.925 -5.989 5.067 0.00 0.00 -0.204 F ATOM 9 C LIG 1 -1.464 -7.148 7.054 0.00 0.00 +0.059 A ATOM 10 C LIG 1 -2.334 -7.364 8.122 0.00 0.00 +0.142 A ATOM 11 F LIG 1 -2.042 -8.287 9.049 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -3.509 -6.620 8.226 0.00 0.00 +0.030 A ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 14 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 15 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 17 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 16 19 ATOM 19 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 20 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 16 19 ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 5641 REMARK Name = DCSD006250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.269 C ATOM 2 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 4 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -3.839 -6.481 6.452 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.059 A ATOM 7 C LIG 1 -1.742 -5.368 6.896 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -1.436 -6.329 7.860 0.00 0.00 +0.166 A ATOM 9 C LIG 1 -2.331 -7.367 8.119 0.00 0.00 +0.174 A ATOM 10 F LIG 1 -2.042 -8.294 9.042 0.00 0.00 -0.201 F ATOM 11 C LIG 1 -3.533 -7.443 7.415 0.00 0.00 +0.033 A BRANCH 8 12 ATOM 12 O LIG 1 -0.263 -6.254 8.546 0.00 0.00 -0.469 OA ATOM 13 C LIG 1 0.606 -5.167 8.230 0.00 0.00 +0.253 C ENDBRANCH 8 12 ENDBRANCH 1 6 BRANCH 3 14 ATOM 14 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 15 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 16 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 17 20 ATOM 20 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 21 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 17 20 ENDBRANCH 3 14 TORSDOF 4 ENDMDL MODEL 5642 REMARK Name = DCSD006251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 2 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.270 C ATOM 4 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.064 A ATOM 6 C LIG 1 -3.384 -6.764 6.091 0.00 0.00 +0.039 A ATOM 7 BR LIG 1 -4.439 -7.353 4.629 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 -3.049 -7.688 7.081 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -2.274 -7.293 8.171 0.00 0.00 +0.030 A ATOM 10 C LIG 1 -1.834 -5.973 8.272 0.00 0.00 +0.140 A ATOM 11 F LIG 1 -1.090 -5.593 9.319 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -2.169 -5.049 7.283 0.00 0.00 +0.035 A ENDBRANCH 3 5 BRANCH 1 17 ATOM 13 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 15 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 17 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 18 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 14 19 ATOM 19 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 20 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 14 19 ENDBRANCH 1 17 TORSDOF 3 ENDMDL MODEL 5643 REMARK Name = DCSD006252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 2 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.269 C ATOM 4 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 7 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 10 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 6 11 ATOM 11 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 12 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 6 11 ENDBRANCH 1 9 BRANCH 3 15 ATOM 15 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.068 A ATOM 16 C LIG 1 -1.742 -5.367 6.896 0.00 0.00 +0.080 A ATOM 17 C LIG 1 -1.433 -6.329 7.858 0.00 0.00 +0.296 A ATOM 18 C LIG 1 -2.327 -7.368 8.117 0.00 0.00 +0.150 A ATOM 19 C LIG 1 -3.529 -7.445 7.413 0.00 0.00 +0.296 A ATOM 20 C LIG 1 -3.837 -6.483 6.451 0.00 0.00 +0.080 A BRANCH 17 21 ATOM 21 N LIG 1 -0.208 -6.253 8.571 0.00 0.00 +0.081 N ATOM 22 O LIG 1 0.050 -7.128 9.433 0.00 0.00 +0.042 OA ATOM 23 O LIG 1 0.584 -5.312 8.321 0.00 0.00 -0.576 OA ENDBRANCH 17 21 BRANCH 19 24 ATOM 24 N LIG 1 -4.439 -8.504 7.675 0.00 0.00 +0.081 N ATOM 25 O LIG 1 -4.142 -9.359 8.544 0.00 0.00 +0.042 OA ATOM 26 O LIG 1 -5.513 -8.556 7.030 0.00 0.00 -0.576 OA ENDBRANCH 19 24 ENDBRANCH 3 15 TORSDOF 5 ENDMDL MODEL 5644 REMARK Name = DCSD006253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.000 -2.204 -0.065 0.00 0.00 -0.175 N ATOM 2 H LIG 1 4.661 -1.544 -0.491 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.301 -3.570 -0.237 0.00 0.00 +0.271 C ATOM 4 O LIG 1 3.612 -4.485 0.209 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 1.969 -2.446 1.220 0.00 0.00 +0.018 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.074 A ATOM 7 C LIG 1 2.794 -0.243 0.669 0.00 0.00 +0.018 A ATOM 8 C LIG 1 1.715 0.330 1.342 0.00 0.00 +0.013 A ATOM 9 C LIG 1 0.763 -0.485 1.954 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 -0.569 0.222 2.785 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 0.890 -1.873 1.893 0.00 0.00 +0.013 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 5.548 -3.848 -0.971 0.00 0.00 +0.077 A ATOM 13 C LIG 1 6.597 -2.943 -0.966 0.00 0.00 +0.104 A ATOM 14 N LIG 1 7.765 -3.135 -1.619 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 7.884 -4.292 -2.308 0.00 0.00 +0.128 A ATOM 16 C LIG 1 6.896 -5.261 -2.375 0.00 0.00 +0.159 A ATOM 17 F LIG 1 7.078 -6.385 -3.076 0.00 0.00 -0.203 F ATOM 18 C LIG 1 5.708 -5.027 -1.691 0.00 0.00 +0.037 A ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 5645 REMARK Name = DCSD006255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.301 -3.570 -0.237 0.00 0.00 +0.271 C ATOM 2 O LIG 1 3.612 -4.485 0.209 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 4.000 -2.204 -0.065 0.00 0.00 -0.175 N ATOM 4 H LIG 1 4.661 -1.544 -0.491 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 5.708 -5.027 -1.690 0.00 0.00 +0.009 A ATOM 6 C LIG 1 5.548 -3.848 -0.971 0.00 0.00 +0.075 A ATOM 7 C LIG 1 6.597 -2.943 -0.966 0.00 0.00 +0.104 A ATOM 8 N LIG 1 7.765 -3.136 -1.618 0.00 0.00 -0.232 NA ATOM 9 C LIG 1 7.885 -4.293 -2.307 0.00 0.00 +0.138 A ATOM 10 CL LIG 1 9.382 -4.497 -3.119 0.00 0.00 -0.061 Cl ATOM 11 C LIG 1 6.896 -5.262 -2.374 0.00 0.00 +0.031 A ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.074 A ATOM 13 C LIG 1 2.794 -0.243 0.669 0.00 0.00 +0.018 A ATOM 14 C LIG 1 1.715 0.330 1.342 0.00 0.00 +0.013 A ATOM 15 C LIG 1 0.763 -0.485 1.954 0.00 0.00 +0.058 A ATOM 16 CL LIG 1 -0.569 0.222 2.785 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 0.890 -1.873 1.893 0.00 0.00 +0.013 A ATOM 18 C LIG 1 1.969 -2.446 1.220 0.00 0.00 +0.018 A ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 5646 REMARK Name = DCSD006256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.019 -2.212 -0.156 0.00 0.00 +0.269 C ATOM 2 O LIG 1 4.665 -1.543 -0.972 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 4.299 -3.554 0.139 0.00 0.00 -0.175 N ATOM 4 H LIG 1 3.694 -3.992 0.829 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 3.234 -1.052 1.838 0.00 0.00 +0.006 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.061 A ATOM 7 C LIG 1 1.601 -1.638 0.156 0.00 0.00 +0.035 A ATOM 8 I LIG 1 1.060 -2.488 -1.680 0.00 0.00 -0.042 I ATOM 9 C LIG 1 0.595 -1.066 0.933 0.00 0.00 +0.017 A ATOM 10 C LIG 1 0.907 -0.487 2.163 0.00 0.00 +0.058 A ATOM 11 CL LIG 1 -0.334 0.220 3.123 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 2.227 -0.479 2.615 0.00 0.00 +0.012 A ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 5.318 -4.378 -0.402 0.00 0.00 +0.074 A ATOM 14 C LIG 1 5.441 -5.702 0.018 0.00 0.00 +0.018 A ATOM 15 C LIG 1 6.443 -6.513 -0.514 0.00 0.00 +0.013 A ATOM 16 C LIG 1 7.322 -5.999 -1.468 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 8.559 -7.000 -2.125 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 7.199 -4.675 -1.888 0.00 0.00 +0.013 A ATOM 19 C LIG 1 6.197 -3.864 -1.356 0.00 0.00 +0.018 A ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 5647 REMARK Name = DCSD006257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.423 5.170 0.00 0.00 +0.250 C ATOM 2 O LIG 1 -4.449 -4.166 4.955 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.179 N ATOM 4 H LIG 1 -1.237 -4.159 4.871 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.073 A ATOM 6 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 9 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 10 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 8 11 ATOM 11 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 12 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 15 ATOM 15 C LIG 1 -2.837 -5.485 6.170 0.00 0.00 +0.114 C BRANCH 15 19 ATOM 16 C LIG 1 -4.303 -9.412 5.232 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -3.073 -8.988 4.729 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -2.597 -7.713 5.034 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -3.351 -6.862 5.841 0.00 0.00 -0.013 A ATOM 20 C LIG 1 -4.582 -7.286 6.344 0.00 0.00 -0.004 A ATOM 21 C LIG 1 -5.058 -8.561 6.039 0.00 0.00 -0.000 A ENDBRANCH 15 19 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 5648 REMARK Name = DCSD006258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 2 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.270 C ATOM 4 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -3.352 -6.768 6.073 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -4.147 -7.228 4.896 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -3.018 -7.684 7.064 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -2.279 -7.231 8.145 0.00 0.00 +0.099 A ATOM 10 N LIG 1 -1.864 -5.953 8.295 0.00 0.00 -0.242 NA ATOM 11 C LIG 1 -2.208 -5.091 7.313 0.00 0.00 +0.103 A ENDBRANCH 3 5 BRANCH 1 16 ATOM 12 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 13 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 14 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 16 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 17 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 13 18 ATOM 18 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 19 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 13 18 ENDBRANCH 1 16 TORSDOF 3 ENDMDL MODEL 5649 REMARK Name = DCSD006259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 2 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.271 C ATOM 4 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.075 A ATOM 6 C LIG 1 -1.756 -5.387 6.903 0.00 0.00 +0.103 A ATOM 7 N LIG 1 -1.395 -6.285 7.848 0.00 0.00 -0.242 NA ATOM 8 C LIG 1 -2.270 -7.287 8.089 0.00 0.00 +0.105 A ATOM 9 C LIG 1 -3.482 -7.433 7.434 0.00 0.00 +0.054 A ATOM 10 BR LIG 1 -4.640 -8.862 7.838 0.00 0.00 -0.047 Br ATOM 11 C LIG 1 -3.818 -6.489 6.469 0.00 0.00 +0.014 A ENDBRANCH 3 5 BRANCH 1 16 ATOM 12 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 13 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 14 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 16 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 17 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 13 18 ATOM 18 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 19 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 13 18 ENDBRANCH 1 16 TORSDOF 3 ENDMDL MODEL 5650 REMARK Name = DCSD006260 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.752 -2.336 4.143 0.00 0.00 -0.175 N ATOM 2 H LIG 1 2.862 -1.973 4.476 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 3.957 -2.271 2.756 0.00 0.00 +0.271 C ATOM 4 O LIG 1 4.990 -2.674 2.204 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.084 A ATOM 6 C LIG 1 1.564 -1.738 2.461 0.00 0.00 +0.145 A ATOM 7 F LIG 1 1.280 -2.389 3.598 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.532 -1.143 1.735 0.00 0.00 +0.031 A ATOM 9 C LIG 1 0.814 -0.462 0.551 0.00 0.00 +0.014 A ATOM 10 C LIG 1 2.128 -0.377 0.092 0.00 0.00 +0.058 A ATOM 11 CL LIG 1 2.477 0.463 -1.369 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 3.161 -0.971 0.818 0.00 0.00 +0.018 A ENDBRANCH 3 5 BRANCH 1 14 ATOM 13 C LIG 1 5.866 -3.363 4.781 0.00 0.00 +0.018 A ATOM 14 C LIG 1 4.623 -2.843 5.140 0.00 0.00 +0.074 A ATOM 15 C LIG 1 4.237 -2.822 6.481 0.00 0.00 +0.018 A ATOM 16 C LIG 1 5.094 -3.321 7.461 0.00 0.00 +0.013 A ATOM 17 C LIG 1 6.337 -3.841 7.102 0.00 0.00 +0.058 A ATOM 18 CL LIG 1 7.395 -4.457 8.312 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 6.723 -3.862 5.762 0.00 0.00 +0.013 A ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 5651 REMARK Name = DCSD006261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.386 0.129 2.610 0.00 0.00 +0.270 C ATOM 2 O LIG 1 -1.256 -0.554 3.163 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -0.397 1.531 2.595 0.00 0.00 -0.175 N ATOM 4 H LIG 1 0.377 1.975 2.107 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 3.166 -0.714 1.833 0.00 0.00 -0.000 A ATOM 6 C LIG 1 3.026 -1.604 0.768 0.00 0.00 -0.003 A ATOM 7 C LIG 1 1.755 -1.935 0.297 0.00 0.00 -0.011 A ATOM 8 C LIG 1 1.655 -2.893 -0.847 0.00 0.00 +0.032 C ATOM 9 C LIG 1 0.624 -1.374 0.890 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 -0.953 -1.787 0.302 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.066 A ATOM 12 C LIG 1 2.035 -0.154 2.426 0.00 0.00 +0.005 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 -1.348 2.408 3.173 0.00 0.00 +0.074 A ATOM 14 C LIG 1 -1.188 3.788 3.051 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -2.125 4.652 3.620 0.00 0.00 +0.013 A ATOM 16 C LIG 1 -3.221 4.135 4.310 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 -4.377 5.200 5.012 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -3.381 2.754 4.432 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -2.445 1.891 3.863 0.00 0.00 +0.018 A ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 5652 REMARK Name = DCSD006262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.270 C ATOM 2 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 4 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -2.169 -5.048 7.283 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.062 A ATOM 7 C LIG 1 -3.383 -6.764 6.092 0.00 0.00 +0.045 A ATOM 8 BR LIG 1 -4.437 -7.354 4.628 0.00 0.00 -0.049 Br ATOM 9 C LIG 1 -3.048 -7.688 7.082 0.00 0.00 +0.082 A ATOM 10 C LIG 1 -2.274 -7.291 8.173 0.00 0.00 +0.291 A ATOM 11 C LIG 1 -1.835 -5.971 8.273 0.00 0.00 +0.075 A BRANCH 10 12 ATOM 12 N LIG 1 -1.932 -8.232 9.181 0.00 0.00 +0.081 N ATOM 13 O LIG 1 -2.338 -9.414 9.071 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -1.234 -7.854 10.152 0.00 0.00 -0.576 OA ENDBRANCH 10 12 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 16 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 17 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 19 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 20 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 18 21 ATOM 21 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 22 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 24 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 18 21 ENDBRANCH 3 15 TORSDOF 4 ENDMDL MODEL 5653 REMARK Name = DCSD006263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.270 C ATOM 2 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 4 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -1.835 -5.972 8.273 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -2.170 -5.048 7.283 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.062 A ATOM 8 C LIG 1 -3.383 -6.764 6.092 0.00 0.00 +0.039 A ATOM 9 BR LIG 1 -4.435 -7.356 4.628 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 -3.049 -7.688 7.082 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.275 -7.292 8.173 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 14 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 16 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 15 18 ATOM 18 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 19 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 15 18 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 5654 REMARK Name = DCSD006264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 -4.429 5.176 0.00 0.00 +0.269 C ATOM 2 O LIG 1 -4.435 -4.136 4.924 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -2.155 -3.816 4.566 0.00 0.00 -0.175 N ATOM 4 H LIG 1 -1.236 -4.157 4.870 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -2.329 -7.367 8.118 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -1.434 -6.328 7.859 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -1.742 -5.367 6.896 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -2.944 -5.444 6.192 0.00 0.00 +0.055 A ATOM 9 C LIG 1 -3.838 -6.482 6.452 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -3.531 -7.444 7.415 0.00 0.00 +0.000 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 -2.139 -2.805 3.604 0.00 0.00 +0.074 A ATOM 12 C LIG 1 -0.924 -2.324 3.118 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -0.908 -1.313 2.157 0.00 0.00 -0.003 A ATOM 14 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 15 C LIG 1 -3.323 -1.265 2.167 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -3.339 -2.276 3.129 0.00 0.00 +0.016 A BRANCH 14 17 ATOM 17 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 18 C LIG 1 -0.670 0.754 0.184 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -2.835 -0.146 -0.645 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -2.790 1.588 1.179 0.00 0.00 +0.004 C ENDBRANCH 14 17 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 5655 REMARK Name = DCSD006265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.759 -1.101 4.129 0.00 0.00 +0.271 C ATOM 2 O LIG 1 2.298 -2.006 4.782 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.103 -0.012 4.723 0.00 0.00 -0.175 N ATOM 4 H LIG 1 0.700 0.665 4.080 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.002 A ATOM 6 C LIG 1 2.911 -1.649 0.608 0.00 0.00 -0.022 A ATOM 7 C LIG 1 4.054 -2.280 -0.113 0.00 0.00 +0.031 C ATOM 8 C LIG 1 2.868 -1.670 2.002 0.00 0.00 +0.003 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.083 A ATOM 10 C LIG 1 0.774 -0.467 1.956 0.00 0.00 +0.144 A ATOM 11 F LIG 1 -0.258 0.105 2.593 0.00 0.00 -0.204 F ATOM 12 C LIG 1 0.817 -0.446 0.562 0.00 0.00 +0.029 A ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 C LIG 1 0.930 0.268 6.102 0.00 0.00 +0.074 A ATOM 14 C LIG 1 0.241 1.413 6.500 0.00 0.00 +0.018 A ATOM 15 C LIG 1 0.071 1.688 7.857 0.00 0.00 +0.013 A ATOM 16 C LIG 1 0.589 0.818 8.816 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 0.379 1.157 10.490 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 1.278 -0.328 8.418 0.00 0.00 +0.013 A ATOM 19 C LIG 1 1.449 -0.603 7.061 0.00 0.00 +0.018 A ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 5656 REMARK Name = DCSD006266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.871 -3.115 2.269 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -2.133 -2.806 3.604 0.00 0.00 +0.080 A ATOM 3 C LIG 1 -2.383 -1.485 3.977 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -2.370 -0.474 3.016 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 -0.023 A ATOM 6 C LIG 1 -1.858 -2.105 1.308 0.00 0.00 -0.004 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.019 C ATOM 8 C LIG 1 -2.383 1.737 1.189 0.00 0.00 +0.004 C ATOM 9 C LIG 1 -0.700 0.389 -0.048 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -3.160 0.040 -0.454 0.00 0.00 +0.004 C ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 C LIG 1 -2.147 -3.873 4.617 0.00 0.00 +0.388 C ATOM 12 O LIG 1 -1.914 -5.084 4.246 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 -2.392 -3.561 5.843 0.00 0.00 -0.241 OA ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5657 REMARK Name = DCSD006267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.015 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 N LIG 1 -0.327 0.096 2.636 0.00 0.00 -0.304 N ATOM 11 C LIG 1 -0.387 0.066 4.084 0.00 0.00 +0.112 C ATOM 12 C LIG 1 -1.408 0.716 1.897 0.00 0.00 +0.112 C ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 5658 REMARK Name = DCSD006270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.083 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.043 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.135 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.012 A ATOM 6 C LIG 1 -0.399 0.134 2.659 0.00 0.00 +0.034 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.001 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 8 BRANCH 4 11 ATOM 11 O LIG 1 1.773 -1.109 4.037 0.00 0.00 -0.472 OA ATOM 12 C LIG 1 2.872 -1.736 4.694 0.00 0.00 +0.253 C ENDBRANCH 4 11 TORSDOF 2 ENDMDL MODEL 5659 REMARK Name = DCSD006271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.081 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.068 A ATOM 5 CL LIG 1 1.805 -1.135 4.404 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.068 A ATOM 7 CL LIG 1 -0.597 0.246 2.731 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.059 -2.234 -0.104 0.00 0.00 +0.388 C ATOM 10 O LIG 1 4.074 -2.199 -1.391 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 5.003 -2.776 0.584 0.00 0.00 -0.241 OA ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 5660 REMARK Name = DCSD006272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.504 1.917 -0.879 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -0.616 2.515 0.035 0.00 0.00 +0.075 A ATOM 3 C LIG 1 0.345 1.750 0.702 0.00 0.00 +0.296 A ATOM 4 C LIG 1 0.382 0.398 0.425 0.00 0.00 +0.151 A ATOM 5 C LIG 1 1.253 -0.627 0.954 0.00 0.00 +0.354 C ATOM 6 O LIG 1 0.853 -1.783 0.339 0.00 0.00 -0.386 OA ATOM 7 C LIG 1 -0.189 -1.599 -0.530 0.00 0.00 +0.348 C ATOM 8 O LIG 1 -0.744 -2.439 -1.207 0.00 0.00 -0.244 OA ATOM 9 O LIG 1 2.148 -0.504 1.765 0.00 0.00 -0.244 OA ATOM 10 C LIG 1 -0.483 -0.185 -0.465 0.00 0.00 +0.088 A ATOM 11 C LIG 1 -1.443 0.545 -1.139 0.00 0.00 +0.007 A ENDROOT BRANCH 3 12 ATOM 12 N LIG 1 1.234 2.365 1.621 0.00 0.00 +0.081 N ATOM 13 O LIG 1 2.329 2.815 1.202 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 0.903 2.443 2.829 0.00 0.00 -0.576 OA ENDBRANCH 3 12 TORSDOF 1 ENDMDL MODEL 5661 REMARK Name = DCSD006273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.045 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.202 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.117 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.039 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.141 A ATOM 6 F LIG 1 -0.271 0.069 2.601 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.033 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 3.966 -2.186 -0.068 0.00 0.00 -0.286 OA ATOM 9 H LIG 1 4.608 -2.560 0.556 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 3 10 ATOM 10 C LIG 1 3.950 -2.266 2.774 0.00 0.00 +0.344 C ATOM 11 O LIG 1 5.130 -2.322 2.408 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 3.488 -2.774 3.957 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 4.451 -3.405 4.808 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 3 10 TORSDOF 3 ENDMDL MODEL 5662 REMARK Name = DCSD006274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.030 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.146 A ATOM 4 F LIG 1 3.880 -2.225 2.684 0.00 0.00 -0.204 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.111 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.080 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.004 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -0.403 0.137 2.650 0.00 0.00 +0.419 C ATOM 9 F LIG 1 -0.035 1.155 3.481 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -1.103 -0.739 3.429 0.00 0.00 -0.166 F ATOM 11 F LIG 1 -1.324 0.673 1.797 0.00 0.00 -0.166 F ENDBRANCH 6 8 BRANCH 5 12 ATOM 12 C LIG 1 1.773 -1.109 4.150 0.00 0.00 +0.390 C ATOM 13 O LIG 1 1.216 -2.109 4.736 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 2.307 -0.134 4.797 0.00 0.00 -0.240 OA ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 5663 REMARK Name = DCSD006275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.013 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.115 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.205 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.079 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.142 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.037 -2.225 -0.115 0.00 0.00 +0.344 C ATOM 8 O LIG 1 5.193 -2.293 0.320 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 3.647 -2.699 -1.337 0.00 0.00 -0.445 OA BRANCH 9 10 ATOM 10 C LIG 1 4.659 -3.310 -2.145 0.00 0.00 +0.209 C ATOM 11 C LIG 1 4.039 -3.768 -3.448 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 3 12 ATOM 12 O LIG 1 3.880 -2.228 2.724 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 3.693 -2.155 3.673 0.00 0.00 +0.000 HD ENDBRANCH 3 12 BRANCH 5 14 ATOM 14 O LIG 1 -0.290 0.074 2.612 0.00 0.00 -0.475 OA BRANCH 14 15 ATOM 15 C LIG 1 -0.938 1.177 1.980 0.00 0.00 +0.205 C ATOM 16 C LIG 1 -1.519 2.083 3.044 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 5 14 TORSDOF 6 ENDMDL MODEL 5664 REMARK Name = DCSD006276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.030 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.149 A ATOM 4 F LIG 1 3.879 -2.227 2.685 0.00 0.00 -0.204 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.135 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.149 A ATOM 7 F LIG 1 -0.278 0.069 2.592 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.030 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.755 -1.101 4.147 0.00 0.00 +0.392 C ATOM 10 O LIG 1 0.748 -0.564 4.744 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 2.724 -1.656 4.788 0.00 0.00 -0.240 OA ENDBRANCH 5 9 TORSDOF 1 ENDMDL MODEL 5665 REMARK Name = DCSD006277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.125 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.020 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.059 -2.236 -0.102 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.075 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.003 -2.778 0.587 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 S LIG 1 -0.587 0.233 2.798 0.00 0.00 +0.093 S ATOM 11 O LIG 1 -0.700 -0.393 4.107 0.00 0.00 -0.150 OA ATOM 12 O LIG 1 -1.734 0.245 1.900 0.00 0.00 -0.150 OA BRANCH 10 13 ATOM 13 N LIG 1 -0.030 1.835 3.002 0.00 0.00 +0.039 NA ATOM 14 H LIG 1 0.237 2.136 3.947 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -0.471 2.574 2.440 0.00 0.00 +0.000 HD ENDBRANCH 10 13 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 5666 REMARK Name = DCSD006278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.005 A ATOM 5 C LIG 1 1.779 -1.115 4.169 0.00 0.00 +0.032 C ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.085 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 9 O LIG 1 4.074 -2.203 -1.390 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 N LIG 1 -0.336 0.101 2.620 0.00 0.00 -0.128 N ATOM 12 H LIG 1 -0.342 0.127 3.619 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -1.041 0.561 2.082 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 5667 REMARK Name = DCSD006279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.011 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.082 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.062 A ATOM 6 CL LIG 1 -0.587 0.236 2.754 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.012 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 1.791 -1.122 4.170 0.00 0.00 +0.419 C ATOM 9 F LIG 1 0.710 -1.789 4.666 0.00 0.00 -0.166 F ATOM 10 F LIG 1 1.761 0.113 4.749 0.00 0.00 -0.166 F ATOM 11 F LIG 1 2.884 -1.743 4.702 0.00 0.00 -0.166 F ENDBRANCH 4 8 BRANCH 2 12 ATOM 12 C LIG 1 4.059 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 13 O LIG 1 4.074 -2.202 -1.390 0.00 0.00 -0.241 OA ATOM 14 O LIG 1 5.003 -2.778 0.586 0.00 0.00 -0.241 OA ENDBRANCH 2 12 TORSDOF 2 ENDMDL MODEL 5668 REMARK Name = DCSD006280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.721 0.288 1.233 0.00 0.00 +0.109 A ATOM 2 N LIG 1 1.799 -0.856 0.595 0.00 0.00 -0.165 NA ATOM 3 N LIG 1 0.592 -0.772 -0.120 0.00 0.00 -0.228 N ATOM 4 C LIG 1 -0.131 0.399 0.147 0.00 0.00 +0.090 A ATOM 5 C LIG 1 -1.403 0.575 -0.521 0.00 0.00 +0.015 A ATOM 6 C LIG 1 -1.866 -0.360 -1.380 0.00 0.00 -0.019 A ATOM 7 C LIG 1 -3.171 -0.236 -2.101 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -1.074 -1.566 -1.636 0.00 0.00 +0.017 A ATOM 9 C LIG 1 0.106 -1.741 -1.014 0.00 0.00 +0.100 A ATOM 10 C LIG 1 0.524 1.151 1.027 0.00 0.00 +0.113 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 3.479 1.907 1.906 0.00 0.00 +0.004 A ATOM 12 C LIG 1 2.793 0.716 2.146 0.00 0.00 +0.020 A ATOM 13 C LIG 1 3.124 -0.069 3.250 0.00 0.00 +0.004 A ATOM 14 C LIG 1 4.141 0.337 4.115 0.00 0.00 +0.030 A ATOM 15 C LIG 1 4.826 1.528 3.875 0.00 0.00 +0.140 A ATOM 16 F LIG 1 5.802 1.917 4.706 0.00 0.00 -0.204 F ATOM 17 C LIG 1 4.495 2.313 2.771 0.00 0.00 +0.030 A ENDBRANCH 1 12 BRANCH 10 18 ATOM 18 C LIG 1 0.110 2.405 1.625 0.00 0.00 +0.344 C ATOM 19 O LIG 1 -0.569 3.255 1.052 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 O LIG 1 0.591 2.477 2.898 0.00 0.00 -0.441 OA ATOM 21 C LIG 1 0.264 3.665 3.626 0.00 0.00 +0.256 C ENDBRANCH 18 20 ENDBRANCH 10 18 TORSDOF 3 ENDMDL MODEL 5669 REMARK Name = DCSD006281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.815 -0.952 -0.907 0.00 0.00 +0.243 C ATOM 2 O LIG 1 2.518 -2.083 -1.285 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 2.050 -0.165 -0.059 0.00 0.00 -0.203 N ATOM 4 H LIG 1 2.394 0.758 0.188 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 4.089 -0.243 -1.329 0.00 0.00 +0.109 C BRANCH 5 6 ATOM 6 C LIG 1 4.946 -1.089 -2.261 0.00 0.00 +0.111 C BRANCH 6 10 ATOM 7 C LIG 1 7.648 0.976 -3.674 0.00 0.00 +0.063 C ATOM 8 C LIG 1 6.275 0.448 -3.707 0.00 0.00 +0.255 C ATOM 9 O LIG 1 5.459 0.722 -4.570 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 6.145 -0.368 -2.611 0.00 0.00 -0.222 N ATOM 11 C LIG 1 7.315 -0.401 -1.894 0.00 0.00 +0.255 C ATOM 12 O LIG 1 7.584 -1.008 -0.871 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 8.263 0.473 -2.603 0.00 0.00 +0.063 C ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 14 ATOM 14 C LIG 1 0.785 -0.599 0.488 0.00 0.00 +0.139 C BRANCH 14 15 ATOM 15 C LIG 1 0.952 -1.318 1.816 0.00 0.00 +0.142 C BRANCH 15 16 ATOM 16 N LIG 1 1.548 -0.473 2.815 0.00 0.00 -0.167 N ATOM 17 H LIG 1 0.930 0.086 3.400 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 2.911 -0.373 3.029 0.00 0.00 +0.421 C ATOM 19 O LIG 1 3.776 -0.981 2.407 0.00 0.00 -0.225 OA BRANCH 18 20 ATOM 20 O LIG 1 3.160 0.509 4.043 0.00 0.00 -0.441 OA BRANCH 20 21 ATOM 21 C LIG 1 4.539 0.709 4.372 0.00 0.00 +0.138 C ATOM 22 C LIG 1 5.133 -0.628 4.812 0.00 0.00 +0.044 C ATOM 23 C LIG 1 4.598 1.724 5.511 0.00 0.00 +0.044 C ATOM 24 C LIG 1 5.260 1.245 3.136 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 3 14 TORSDOF 8 ENDMDL MODEL 5670 REMARK Name = DCSD006282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.032 -0.190 -1.418 0.00 0.00 +0.109 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.742 -0.885 -1.022 0.00 0.00 +0.243 C ATOM 3 O LIG 1 2.379 -1.954 -1.504 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 2.046 -0.162 -0.064 0.00 0.00 -0.204 N ATOM 5 H LIG 1 2.442 0.714 0.265 0.00 0.00 +0.000 HD BRANCH 4 6 ATOM 6 C LIG 1 0.783 -0.598 0.486 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 C LIG 1 -0.397 -0.077 -0.317 0.00 0.00 +0.133 C BRANCH 7 8 ATOM 8 N LIG 1 -1.657 -0.492 0.240 0.00 0.00 -0.129 NA ATOM 9 H LIG 1 -2.477 0.069 0.073 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -1.747 -1.426 0.609 0.00 0.00 +0.000 HD ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 4.814 -0.967 -2.469 0.00 0.00 +0.111 C BRANCH 11 15 ATOM 12 C LIG 1 7.556 1.121 -3.767 0.00 0.00 +0.063 C ATOM 13 C LIG 1 6.160 0.659 -3.798 0.00 0.00 +0.255 C ATOM 14 O LIG 1 5.326 1.060 -4.593 0.00 0.00 -0.270 OA ATOM 15 N LIG 1 6.032 -0.264 -2.790 0.00 0.00 -0.222 N ATOM 16 C LIG 1 7.224 -0.424 -2.130 0.00 0.00 +0.255 C ATOM 17 O LIG 1 7.502 -1.149 -1.189 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 8.186 0.480 -2.780 0.00 0.00 +0.063 C ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 5671 REMARK Name = DCSD006283 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.657 2.332 0.017 0.00 0.00 +0.171 S ATOM 2 O LIG 1 1.619 1.084 -0.722 0.00 0.00 -0.130 OA ATOM 3 O LIG 1 2.693 2.604 0.994 0.00 0.00 -0.130 OA ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 2.663 4.514 -3.233 0.00 0.00 -0.007 A ATOM 5 C LIG 1 2.583 3.489 -2.291 0.00 0.00 -0.002 A ATOM 6 C LIG 1 3.393 2.253 -2.511 0.00 0.00 +0.033 C ATOM 7 C LIG 1 1.760 3.631 -1.174 0.00 0.00 +0.139 A ATOM 8 C LIG 1 1.017 4.799 -0.999 0.00 0.00 -0.002 A ATOM 9 C LIG 1 0.124 4.987 0.185 0.00 0.00 +0.033 C ATOM 10 C LIG 1 1.097 5.824 -1.941 0.00 0.00 -0.007 A ATOM 11 C LIG 1 1.920 5.682 -3.058 0.00 0.00 -0.022 A ATOM 12 C LIG 1 2.004 6.778 -4.067 0.00 0.00 +0.031 C ENDBRANCH 1 7 BRANCH 1 13 ATOM 13 O LIG 1 0.197 2.547 0.716 0.00 0.00 -0.222 OA BRANCH 13 14 ATOM 14 N LIG 1 -0.046 1.583 1.700 0.00 0.00 -0.018 NA ATOM 15 C LIG 1 -1.315 1.343 1.795 0.00 0.00 +0.239 C ATOM 16 C LIG 1 -2.397 1.990 0.981 0.00 0.00 +0.098 C BRANCH 15 17 ATOM 17 O LIG 1 -1.838 0.444 2.674 0.00 0.00 -0.461 OA BRANCH 17 18 ATOM 18 C LIG 1 -0.921 -0.258 3.525 0.00 0.00 +0.207 C ATOM 19 C LIG 1 -1.699 -1.201 4.418 0.00 0.00 +0.051 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 5672 REMARK Name = DCSD006285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.345 3.192 -6.112 0.00 0.00 +0.000 C ATOM 2 N LIG 1 -0.552 2.245 -5.221 0.00 0.00 +0.000 N ATOM 3 C LIG 1 0.592 1.343 -5.666 0.00 0.00 +0.000 C ATOM 4 O LIG 1 1.243 0.474 -4.599 0.00 0.00 +0.000 OA ATOM 5 C LIG 1 -1.105 2.357 -3.806 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -2.239 3.373 -3.823 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -2.990 3.697 -2.538 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -2.607 3.005 -1.237 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -1.473 1.988 -1.220 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -0.722 1.664 -2.505 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.387 3.889 -5.248 0.00 0.00 +0.000 C ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -1.102 1.317 0.042 0.00 0.00 +0.000 C ATOM 13 O LIG 1 -0.250 1.859 0.748 0.00 0.00 +0.000 OA ATOM 14 N LIG 1 -1.744 0.120 0.352 0.00 0.00 +0.000 N ATOM 15 C LIG 1 -1.522 -0.484 1.668 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -1.329 -1.994 1.573 0.00 0.00 +0.000 C ATOM 17 N LIG 1 -2.445 -2.618 0.860 0.00 0.00 +0.000 NA ATOM 18 H LIG 1 -3.309 -2.430 1.368 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -2.558 -2.067 -0.490 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -2.762 -0.552 -0.467 0.00 0.00 +0.000 C ENDBRANCH 9 12 BRANCH 1 21 ATOM 21 XX LIG 1 -1.132 3.405 -7.605 0.00 0.00 +0.000 Xx ATOM 22 O LIG 1 -1.889 2.544 -8.609 0.00 0.00 +0.000 OA ATOM 23 O LIG 1 -0.167 4.473 -8.089 0.00 0.00 +0.000 OA ENDBRANCH 1 21 BRANCH 3 24 ATOM 24 O LIG 1 1.091 1.286 -7.104 0.00 0.00 +0.000 OA BRANCH 24 25 ATOM 25 C LIG 1 2.241 0.359 -7.475 0.00 0.00 +0.000 C ATOM 26 C LIG 1 3.474 0.768 -6.669 0.00 0.00 +0.000 C ATOM 27 C LIG 1 2.499 0.521 -8.971 0.00 0.00 +0.000 C ATOM 28 C LIG 1 1.831 -1.077 -7.152 0.00 0.00 +0.000 C ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 4 ENDMDL MODEL 5673 REMARK Name = DCSD006286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.743 1.902 2.216 0.00 0.00 +0.001 A ATOM 2 C LIG 1 0.705 2.270 3.087 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.602 1.806 2.831 0.00 0.00 +0.089 A ATOM 4 C LIG 1 -0.847 0.988 1.716 0.00 0.00 +0.297 A ATOM 5 C LIG 1 0.196 0.633 0.861 0.00 0.00 +0.104 A ATOM 6 BR LIG 1 -0.069 -0.471 -0.665 0.00 0.00 -0.043 Br ATOM 7 C LIG 1 -1.608 2.192 3.719 0.00 0.00 +0.105 A ATOM 8 N LIG 1 -1.412 2.978 4.802 0.00 0.00 -0.242 NA ATOM 9 C LIG 1 -0.149 3.402 5.016 0.00 0.00 +0.099 A ATOM 10 C LIG 1 0.929 3.084 4.203 0.00 0.00 +0.021 A ATOM 11 C LIG 1 1.488 1.089 1.110 0.00 0.00 +0.013 A ENDROOT BRANCH 4 12 ATOM 12 N LIG 1 -2.168 0.513 1.448 0.00 0.00 +0.082 N ATOM 13 O LIG 1 -2.919 1.206 0.726 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -2.525 -0.576 1.947 0.00 0.00 -0.576 OA ENDBRANCH 4 12 TORSDOF 1 ENDMDL MODEL 5674 REMARK Name = DCSD006287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.497 -1.591 -0.735 0.00 0.00 +0.008 C ATOM 2 C LIG 1 -2.950 -2.651 0.113 0.00 0.00 +0.035 C ATOM 3 BR LIG 1 -4.096 -4.048 0.590 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 -1.691 -2.573 0.590 0.00 0.00 +0.010 C ATOM 5 C LIG 1 -0.889 -1.439 0.211 0.00 0.00 +0.043 C ATOM 6 C LIG 1 -1.216 -0.738 -1.084 0.00 0.00 +0.091 C ATOM 7 N LIG 1 -0.487 0.519 -0.851 0.00 0.00 -0.163 N ATOM 8 N LIG 1 0.289 0.495 0.248 0.00 0.00 -0.154 NA ATOM 9 C LIG 1 -0.370 1.682 -1.871 0.00 0.00 +0.437 C ATOM 10 O LIG 1 0.272 2.660 -1.525 0.00 0.00 -0.221 OA ATOM 11 C LIG 1 0.006 -0.700 0.883 0.00 0.00 +0.132 C ATOM 12 I LIG 1 0.757 -1.020 2.725 0.00 0.00 -0.019 I ATOM 13 C LIG 1 -2.699 -0.656 -1.287 0.00 0.00 +0.020 C ENDROOT BRANCH 9 14 ATOM 14 O LIG 1 -1.012 1.465 -3.046 0.00 0.00 -0.439 OA BRANCH 14 15 ATOM 15 C LIG 1 -0.917 2.530 -3.996 0.00 0.00 +0.138 C ATOM 16 C LIG 1 -1.538 3.785 -3.385 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -1.686 2.103 -5.245 0.00 0.00 +0.044 C ATOM 18 C LIG 1 0.558 2.757 -4.325 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 9 14 TORSDOF 2 ENDMDL MODEL 5675 REMARK Name = DCSD006288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.248 -1.835 -0.011 0.00 0.00 +0.033 C ATOM 2 C LIG 1 1.018 -3.279 0.533 0.00 0.00 +0.026 C ATOM 3 C LIG 1 -0.253 -3.935 -0.015 0.00 0.00 +0.097 C ATOM 4 N LIG 1 -1.427 -3.085 0.199 0.00 0.00 -0.246 N ATOM 5 C LIG 1 -1.302 -1.700 -0.253 0.00 0.00 +0.097 C ATOM 6 C LIG 1 -2.649 -3.556 0.693 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -3.669 -2.875 0.783 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.051 -1.043 0.328 0.00 0.00 +0.026 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 1.280 -0.630 -2.253 0.00 0.00 -0.005 A ATOM 10 C LIG 1 1.620 -1.758 -1.506 0.00 0.00 -0.022 A ATOM 11 C LIG 1 2.298 -2.817 -2.111 0.00 0.00 -0.005 A ATOM 12 C LIG 1 2.635 -2.748 -3.463 0.00 0.00 -0.005 A ATOM 13 C LIG 1 2.294 -1.620 -4.210 0.00 0.00 -0.022 A ATOM 14 C LIG 1 2.653 -1.546 -5.655 0.00 0.00 +0.031 C ATOM 15 C LIG 1 1.617 -0.561 -3.605 0.00 0.00 -0.005 A ENDBRANCH 1 10 BRANCH 1 16 ATOM 16 C LIG 1 2.424 -1.215 0.776 0.00 0.00 +0.118 C BRANCH 16 17 ATOM 17 C LIG 1 3.771 -1.893 0.553 0.00 0.00 +0.365 C ATOM 18 O LIG 1 4.645 -1.128 0.051 0.00 0.00 -0.246 OA ATOM 19 O LIG 1 3.867 -3.107 0.882 0.00 0.00 -0.246 OA ENDBRANCH 16 17 ENDBRANCH 1 16 BRANCH 6 20 ATOM 20 O LIG 1 -2.594 -4.872 1.070 0.00 0.00 -0.442 OA BRANCH 20 21 ATOM 21 C LIG 1 -3.808 -5.431 1.585 0.00 0.00 +0.138 C ATOM 22 C LIG 1 -4.212 -4.650 2.834 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -3.529 -6.892 1.933 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -4.886 -5.331 0.507 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 6 20 TORSDOF 5 ENDMDL MODEL 5676 REMARK Name = DCSD006289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.491 -0.539 -2.402 0.00 0.00 +0.139 C ATOM 2 C LIG 1 1.862 -1.064 -1.221 0.00 0.00 +0.040 C ATOM 3 C LIG 1 1.555 -0.340 0.049 0.00 0.00 +0.036 C ATOM 4 C LIG 1 1.083 -1.132 1.223 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -0.047 -0.754 1.739 0.00 0.00 -0.165 NA ATOM 6 N LIG 1 -0.462 0.285 0.826 0.00 0.00 -0.164 N ATOM 7 C LIG 1 -1.864 0.977 1.010 0.00 0.00 +0.437 C ATOM 8 O LIG 1 -2.244 1.764 0.159 0.00 0.00 -0.221 OA ATOM 9 C LIG 1 1.907 -2.230 1.814 0.00 0.00 +0.054 C ATOM 10 C LIG 1 0.330 0.485 -0.167 0.00 0.00 +0.090 C ATOM 11 C LIG 1 0.164 1.263 -1.399 0.00 0.00 +0.022 C ATOM 12 C LIG 1 0.760 0.718 -2.473 0.00 0.00 +0.038 C ENDROOT BRANCH 1 13 ATOM 13 O LIG 1 1.809 -1.153 -3.594 0.00 0.00 -0.471 OA BRANCH 13 14 ATOM 14 C LIG 1 0.812 -2.047 -4.031 0.00 0.00 +0.232 C BRANCH 14 18 ATOM 15 C LIG 1 2.046 -3.813 -7.741 0.00 0.00 +0.000 A ATOM 16 C LIG 1 2.384 -4.422 -6.533 0.00 0.00 -0.000 A ATOM 17 C LIG 1 1.982 -3.848 -5.327 0.00 0.00 -0.001 A ATOM 18 C LIG 1 1.243 -2.665 -5.329 0.00 0.00 +0.021 A ATOM 19 C LIG 1 0.905 -2.056 -6.538 0.00 0.00 -0.001 A ATOM 20 C LIG 1 1.307 -2.631 -7.744 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 7 21 ATOM 21 O LIG 1 -2.506 0.602 2.146 0.00 0.00 -0.439 OA BRANCH 21 22 ATOM 22 C LIG 1 -3.783 1.213 2.356 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -3.589 2.726 2.445 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -4.346 0.666 3.666 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -4.694 0.849 1.185 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 5 ENDMDL MODEL 5677 REMARK Name = DCSD006290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.288 3.918 5.111 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.829 2.702 4.607 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.614 1.979 3.709 0.00 0.00 +0.030 A ATOM 4 C LIG 1 3.858 2.471 3.316 0.00 0.00 +0.075 A ATOM 5 C LIG 1 4.317 3.688 3.820 0.00 0.00 +0.144 A ATOM 6 F LIG 1 5.511 4.173 3.451 0.00 0.00 -0.204 F ATOM 7 C LIG 1 3.533 4.411 4.718 0.00 0.00 +0.030 A ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 2.082 5.482 7.002 0.00 0.00 +0.003 A ATOM 9 C LIG 1 1.475 4.670 6.043 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.084 4.582 5.983 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -0.700 5.306 6.881 0.00 0.00 +0.042 A ATOM 12 C LIG 1 -0.093 6.118 7.840 0.00 0.00 +0.196 A ATOM 13 C LIG 1 1.298 6.206 7.900 0.00 0.00 +0.042 A BRANCH 12 14 ATOM 14 O LIG 1 -0.857 6.824 8.716 0.00 0.00 -0.287 OA ATOM 15 H LIG 1 -1.799 6.660 8.549 0.00 0.00 +0.000 HD ENDBRANCH 12 14 ENDBRANCH 1 9 BRANCH 4 16 ATOM 16 C LIG 1 4.716 1.754 2.380 0.00 0.00 +0.237 C ATOM 17 O LIG 1 5.817 2.175 2.023 0.00 0.00 -0.283 OA ENDBRANCH 4 16 BRANCH 3 18 ATOM 18 S LIG 1 1.985 0.447 3.101 0.00 0.00 -0.114 S BRANCH 18 19 ATOM 19 C LIG 1 0.455 1.051 2.297 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -0.582 -0.070 2.147 0.00 0.00 +0.033 C ATOM 21 C LIG 1 -0.260 -1.045 1.015 0.00 0.00 +0.098 C ATOM 22 N LIG 1 0.003 -0.332 -0.234 0.00 0.00 -0.246 N ATOM 23 C LIG 1 1.047 0.696 -0.170 0.00 0.00 +0.098 C ATOM 24 C LIG 1 -0.671 -0.688 -1.406 0.00 0.00 +0.405 C ATOM 25 O LIG 1 -1.548 -1.548 -1.467 0.00 0.00 -0.226 OA ATOM 26 C LIG 1 0.754 1.705 0.941 0.00 0.00 +0.033 C BRANCH 24 27 ATOM 27 O LIG 1 -0.252 0.029 -2.496 0.00 0.00 -0.442 OA BRANCH 27 28 ATOM 28 C LIG 1 -0.895 -0.278 -3.739 0.00 0.00 +0.138 C ATOM 29 C LIG 1 -0.635 -1.746 -4.072 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -0.289 0.631 -4.806 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -2.392 -0.009 -3.590 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 18 19 ENDBRANCH 3 18 TORSDOF 7 ENDMDL MODEL 5678 REMARK Name = DCSD006291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.466 -0.519 -4.993 0.00 0.00 +0.118 A ATOM 2 N LIG 1 5.002 -1.577 -5.693 0.00 0.00 -0.239 NA ATOM 3 C LIG 1 4.235 -2.553 -6.055 0.00 0.00 +0.118 A ATOM 4 C LIG 1 2.794 -2.534 -5.720 0.00 0.00 +0.110 A ATOM 5 N LIG 1 1.892 -3.415 -6.000 0.00 0.00 -0.194 N ATOM 6 C LIG 1 2.026 -4.752 -6.770 0.00 0.00 +0.424 C ATOM 7 O LIG 1 3.122 -5.072 -7.198 0.00 0.00 -0.223 OA ATOM 8 C LIG 1 0.623 -2.811 -5.375 0.00 0.00 +0.340 A ATOM 9 O LIG 1 -0.477 -3.325 -5.406 0.00 0.00 -0.246 OA ATOM 10 N LIG 1 0.951 -1.459 -4.704 0.00 0.00 -0.278 N ATOM 11 C LIG 1 2.224 -1.344 -4.934 0.00 0.00 +0.100 A ATOM 12 C LIG 1 3.201 -0.295 -4.583 0.00 0.00 +0.125 A ENDROOT BRANCH 12 13 ATOM 13 N LIG 1 2.798 0.808 -3.893 0.00 0.00 -0.125 N ATOM 14 H LIG 1 1.838 0.886 -3.632 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 3.474 1.506 -3.668 0.00 0.00 +0.000 HD ENDBRANCH 12 13 BRANCH 6 16 ATOM 16 O LIG 1 0.858 -5.436 -6.882 0.00 0.00 -0.440 OA BRANCH 16 17 ATOM 17 C LIG 1 0.941 -6.677 -7.589 0.00 0.00 +0.138 C ATOM 18 C LIG 1 1.417 -6.395 -9.013 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -0.456 -7.293 -7.601 0.00 0.00 +0.044 C ATOM 20 C LIG 1 1.924 -7.589 -6.856 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 6 16 BRANCH 10 21 ATOM 21 C LIG 1 -0.061 -0.665 -4.029 0.00 0.00 +0.111 C BRANCH 21 22 ATOM 22 C LIG 1 -0.126 -1.064 -2.563 0.00 0.00 +0.025 C BRANCH 22 23 ATOM 23 C LIG 1 -1.193 -0.289 -1.793 0.00 0.00 +0.005 C ATOM 24 C LIG 1 -0.718 1.140 -1.489 0.00 0.00 +0.022 C ATOM 25 C LIG 1 -1.749 1.901 -0.659 0.00 0.00 +0.097 C ATOM 26 N LIG 1 -2.103 1.154 0.547 0.00 0.00 -0.246 N ATOM 27 C LIG 1 -2.577 -0.215 0.323 0.00 0.00 +0.097 C ATOM 28 C LIG 1 -2.027 1.761 1.804 0.00 0.00 +0.405 C ATOM 29 O LIG 1 -1.630 2.909 1.996 0.00 0.00 -0.226 OA ATOM 30 C LIG 1 -1.561 -1.015 -0.490 0.00 0.00 +0.022 C BRANCH 28 31 ATOM 31 O LIG 1 -2.446 0.937 2.815 0.00 0.00 -0.442 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.400 1.485 4.137 0.00 0.00 +0.138 C ATOM 33 C LIG 1 -0.952 1.851 4.462 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -2.911 0.414 5.098 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -3.297 2.721 4.182 0.00 0.00 +0.044 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 10 21 TORSDOF 8 ENDMDL MODEL 5679 REMARK Name = DCSD006292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.366 -0.870 -0.296 0.00 0.00 +0.122 C ATOM 2 N LIG 1 1.976 0.035 0.402 0.00 0.00 -0.168 NA ATOM 3 N LIG 1 0.948 1.052 0.509 0.00 0.00 -0.249 N ATOM 4 C LIG 1 1.296 2.208 1.341 0.00 0.00 +0.154 C ATOM 5 C LIG 1 -0.173 0.736 -0.044 0.00 0.00 +0.079 C ATOM 6 C LIG 1 -1.485 1.376 0.074 0.00 0.00 +0.019 C ATOM 7 C LIG 1 -2.511 0.511 0.025 0.00 0.00 +0.002 C ATOM 8 C LIG 1 -2.318 -0.925 -0.097 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -1.132 -1.440 -0.466 0.00 0.00 +0.003 C ATOM 10 C LIG 1 0.008 -0.537 -0.800 0.00 0.00 +0.038 C ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 3.297 -3.933 -0.663 0.00 0.00 +0.178 C ATOM 12 N LIG 1 2.653 -3.922 -1.786 0.00 0.00 -0.137 NA ATOM 13 N LIG 1 1.818 -2.751 -1.775 0.00 0.00 -0.145 NA ATOM 14 C LIG 1 2.026 -2.146 -0.648 0.00 0.00 +0.131 C ATOM 15 C LIG 1 2.990 -2.819 0.252 0.00 0.00 +0.085 C ATOM 16 BR LIG 1 2.046 -3.510 1.771 0.00 0.00 -0.045 Br BRANCH 11 17 ATOM 17 C LIG 1 4.228 -4.993 -0.466 0.00 0.00 +0.122 C ATOM 18 N LIG 1 4.985 -5.857 -0.305 0.00 0.00 -0.189 NA ENDBRANCH 11 17 ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 5680 REMARK Name = DCSD006293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.519 -3.389 -0.581 0.00 0.00 +0.071 C ATOM 2 N LIG 1 -1.792 -3.904 -0.142 0.00 0.00 -0.244 N ATOM 3 C LIG 1 -2.953 -3.115 0.565 0.00 0.00 +0.421 C ATOM 4 O LIG 1 -3.077 -1.929 0.302 0.00 0.00 -0.223 OA ATOM 5 C LIG 1 -1.803 -5.146 -0.414 0.00 0.00 +0.070 C ATOM 6 C LIG 1 -0.538 -5.530 -1.048 0.00 0.00 +0.018 C ATOM 7 C LIG 1 -0.293 -6.791 -1.430 0.00 0.00 +0.002 C ATOM 8 C LIG 1 -1.321 -7.797 -1.196 0.00 0.00 +0.005 C ATOM 9 C LIG 1 -2.483 -7.456 -0.603 0.00 0.00 +0.055 C ATOM 10 C LIG 1 -2.744 -6.080 -0.184 0.00 0.00 +0.022 C ATOM 11 C LIG 1 0.263 -4.341 -1.131 0.00 0.00 +0.019 C ENDROOT BRANCH 1 21 ATOM 12 C LIG 1 0.376 0.876 2.464 0.00 0.00 +0.019 C ATOM 13 C LIG 1 0.377 -0.525 2.890 0.00 0.00 +0.089 C ATOM 14 C LIG 1 -0.046 -1.473 2.026 0.00 0.00 +0.020 C ATOM 15 C LIG 1 -0.550 -1.121 0.659 0.00 0.00 +0.021 C ATOM 16 C LIG 1 0.161 0.163 0.221 0.00 0.00 +0.070 C ATOM 17 N LIG 1 0.626 0.054 -0.976 0.00 0.00 -0.243 N ATOM 18 C LIG 1 1.393 1.159 -1.781 0.00 0.00 +0.421 C ATOM 19 O LIG 1 1.476 2.275 -1.296 0.00 0.00 -0.223 OA ATOM 20 C LIG 1 0.451 -1.268 -1.405 0.00 0.00 +0.087 C ATOM 21 C LIG 1 -0.170 -2.008 -0.484 0.00 0.00 +0.035 C ATOM 22 C LIG 1 0.286 1.266 1.182 0.00 0.00 +0.019 C BRANCH 13 23 ATOM 23 N LIG 1 0.789 -0.800 4.164 0.00 0.00 -0.128 N ATOM 24 H LIG 1 0.794 -1.748 4.467 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 1.069 -0.043 4.746 0.00 0.00 +0.000 HD ENDBRANCH 13 23 BRANCH 18 26 ATOM 26 O LIG 1 1.893 0.733 -2.970 0.00 0.00 -0.440 OA BRANCH 26 27 ATOM 27 C LIG 1 2.594 1.723 -3.729 0.00 0.00 +0.138 C ATOM 28 C LIG 1 1.630 2.865 -4.046 0.00 0.00 +0.044 C ATOM 29 C LIG 1 3.081 1.058 -5.015 0.00 0.00 +0.044 C ATOM 30 C LIG 1 3.777 2.222 -2.901 0.00 0.00 +0.044 C ENDBRANCH 26 27 ENDBRANCH 18 26 ENDBRANCH 1 21 BRANCH 9 31 ATOM 31 C LIG 1 -3.490 -8.515 -0.387 0.00 0.00 +0.249 C ATOM 32 O LIG 1 -3.438 -9.143 0.672 0.00 0.00 -0.270 OA ATOM 33 N LIG 1 -4.424 -8.736 -1.396 0.00 0.00 -0.273 N ATOM 34 C LIG 1 -5.334 -9.877 -1.284 0.00 0.00 +0.111 C ATOM 35 C LIG 1 -6.764 -9.502 -1.664 0.00 0.00 +0.094 C ATOM 36 N LIG 1 -6.799 -8.899 -3.003 0.00 0.00 -0.269 NA ATOM 37 C LIG 1 -8.174 -8.584 -3.389 0.00 0.00 +0.090 C ATOM 38 C LIG 1 -5.965 -7.691 -3.036 0.00 0.00 +0.094 C ATOM 39 C LIG 1 -4.513 -8.007 -2.667 0.00 0.00 +0.111 C ENDBRANCH 9 31 BRANCH 3 40 ATOM 40 O LIG 1 -3.708 -3.862 1.411 0.00 0.00 -0.440 OA BRANCH 40 41 ATOM 41 C LIG 1 -4.770 -3.159 2.063 0.00 0.00 +0.138 C ATOM 42 C LIG 1 -4.166 -2.032 2.899 0.00 0.00 +0.044 C ATOM 43 C LIG 1 -5.501 -4.158 2.957 0.00 0.00 +0.044 C ATOM 44 C LIG 1 -5.712 -2.602 0.997 0.00 0.00 +0.044 C ENDBRANCH 40 41 ENDBRANCH 3 40 TORSDOF 7 ENDMDL MODEL 5681 REMARK Name = DCSD006294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.396 3.352 0.205 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -1.260 2.270 0.376 0.00 0.00 -0.001 A ATOM 3 C LIG 1 -0.739 0.997 0.230 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -1.409 -0.321 0.391 0.00 0.00 +0.143 C ATOM 5 N LIG 1 -0.331 -1.277 0.069 0.00 0.00 -0.194 N ATOM 6 N LIG 1 0.897 -0.599 -0.172 0.00 0.00 -0.233 N ATOM 7 C LIG 1 -0.460 -2.595 -0.302 0.00 0.00 +0.341 C ATOM 8 O LIG 1 0.407 -3.412 -0.574 0.00 0.00 -0.261 OA ATOM 9 C LIG 1 0.609 0.773 -0.079 0.00 0.00 +0.063 A ATOM 10 C LIG 1 1.468 1.848 -0.241 0.00 0.00 +0.016 A ATOM 11 C LIG 1 0.958 3.143 -0.100 0.00 0.00 +0.001 A ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.862 -3.080 -0.370 0.00 0.00 +0.397 C ATOM 13 O LIG 1 -2.529 -3.018 -1.377 0.00 0.00 -0.240 OA BRANCH 12 14 ATOM 14 O LIG 1 -2.193 -3.564 0.847 0.00 0.00 -0.438 OA ATOM 15 C LIG 1 -3.527 -4.074 0.942 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 7 12 BRANCH 6 16 ATOM 16 C LIG 1 2.104 -1.074 0.483 0.00 0.00 +0.144 C BRANCH 16 17 ATOM 17 C LIG 1 1.833 -1.278 1.963 0.00 0.00 +0.166 C BRANCH 17 18 ATOM 18 O LIG 1 1.467 -0.037 2.552 0.00 0.00 -0.349 OA ATOM 19 C LIG 1 1.209 -0.176 3.942 0.00 0.00 +0.174 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 6 16 TORSDOF 5 ENDMDL MODEL 5682 REMARK Name = DCSD006295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.921 -0.955 0.238 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.634 -2.157 0.258 0.00 0.00 -0.001 A ATOM 3 C LIG 1 1.940 -3.337 0.044 0.00 0.00 -0.007 A ATOM 4 C LIG 1 2.413 -4.719 0.011 0.00 0.00 -0.017 C ATOM 5 C LIG 1 1.351 -5.508 -0.229 0.00 0.00 -0.026 C ATOM 6 C LIG 1 0.059 -4.730 -0.380 0.00 0.00 +0.044 C ATOM 7 C LIG 1 0.556 -3.324 -0.189 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -0.159 -2.137 -0.205 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.536 -0.946 0.009 0.00 0.00 -0.000 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 3.826 -5.115 0.218 0.00 0.00 +0.115 C BRANCH 10 11 ATOM 11 C LIG 1 4.383 -4.736 1.572 0.00 0.00 +0.265 C ATOM 12 O LIG 1 3.692 -4.638 2.582 0.00 0.00 -0.271 OA ATOM 13 N LIG 1 5.742 -4.513 1.545 0.00 0.00 -0.087 N ATOM 14 H LIG 1 6.245 -4.251 2.387 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 6.248 -4.612 0.671 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 4 10 BRANCH 6 16 ATOM 16 C LIG 1 -0.590 -4.957 -1.738 0.00 0.00 +0.011 C BRANCH 16 17 ATOM 17 C LIG 1 -1.044 -6.403 -1.904 0.00 0.00 +0.035 C BRANCH 17 18 ATOM 18 C LIG 1 -1.733 -6.624 -3.243 0.00 0.00 +0.174 C BRANCH 18 19 ATOM 19 O LIG 1 -2.144 -7.981 -3.330 0.00 0.00 -0.224 OA BRANCH 19 20 ATOM 20 S LIG 1 -2.913 -8.482 -4.680 0.00 0.00 +0.096 S ATOM 21 O LIG 1 -4.218 -7.856 -4.752 0.00 0.00 -0.146 OA ATOM 22 O LIG 1 -1.990 -8.463 -5.796 0.00 0.00 -0.146 OA ATOM 23 C LIG 1 -3.138 -10.169 -4.177 0.00 0.00 +0.210 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 6 16 TORSDOF 7 ENDMDL MODEL 5683 REMARK Name = DCSD006296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.732 -1.089 4.168 0.00 0.00 +0.204 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.008 A ATOM 3 C LIG 1 2.977 -0.732 2.013 0.00 0.00 -0.023 A ATOM 4 C LIG 1 4.207 -0.361 2.775 0.00 0.00 +0.031 C ATOM 5 C LIG 1 3.017 -0.728 0.618 0.00 0.00 -0.004 A ATOM 6 C LIG 1 1.880 -1.072 -0.113 0.00 0.00 -0.000 A ATOM 7 C LIG 1 0.703 -1.420 0.550 0.00 0.00 -0.000 A ATOM 8 C LIG 1 0.663 -1.423 1.944 0.00 0.00 -0.002 A ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 1.315 0.214 4.730 0.00 0.00 +0.099 C ATOM 10 N LIG 1 0.990 1.242 5.160 0.00 0.00 -0.194 NA ENDBRANCH 1 9 BRANCH 1 11 ATOM 11 N LIG 1 0.862 -2.136 4.669 0.00 0.00 -0.220 N ATOM 12 H LIG 1 -0.069 -1.874 4.962 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 1.243 -3.461 4.767 0.00 0.00 +0.067 A ATOM 14 C LIG 1 2.523 -3.849 4.370 0.00 0.00 +0.016 A ATOM 15 C LIG 1 2.907 -5.187 4.468 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.012 -6.135 4.963 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.733 -5.747 5.360 0.00 0.00 +0.001 A ATOM 18 C LIG 1 0.348 -4.409 5.261 0.00 0.00 +0.016 A ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 5684 REMARK Name = DCSD006297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.192 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 3 C LIG 1 3.066 -1.163 0.620 0.00 0.00 -0.000 A ATOM 4 C LIG 1 3.023 -1.184 2.014 0.00 0.00 -0.002 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.619 -0.952 1.944 0.00 0.00 -0.002 A ATOM 7 C LIG 1 0.662 -0.930 0.549 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 1.873 0.303 4.774 0.00 0.00 +0.270 C ATOM 9 O LIG 1 2.964 0.811 5.017 0.00 0.00 -0.271 OA ATOM 10 N LIG 1 0.618 0.877 4.962 0.00 0.00 -0.177 N ATOM 11 H LIG 1 -0.181 0.312 4.682 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 0.325 2.154 5.497 0.00 0.00 +0.073 A ATOM 13 C LIG 1 1.360 2.994 5.905 0.00 0.00 +0.017 A ATOM 14 C LIG 1 1.071 4.253 6.432 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -0.255 4.671 6.550 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -1.290 3.831 6.141 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -1.001 2.572 5.614 0.00 0.00 +0.017 A ENDBRANCH 10 12 ENDBRANCH 1 8 BRANCH 1 18 ATOM 18 N LIG 1 2.821 -1.929 4.714 0.00 0.00 -0.226 N ATOM 19 H LIG 1 3.650 -1.461 5.044 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 C LIG 1 2.745 -3.304 4.795 0.00 0.00 +0.066 A ATOM 21 C LIG 1 1.605 -3.967 4.342 0.00 0.00 +0.016 A ATOM 22 C LIG 1 1.528 -5.357 4.424 0.00 0.00 +0.001 A ATOM 23 C LIG 1 2.591 -6.084 4.959 0.00 0.00 +0.000 A ATOM 24 C LIG 1 3.731 -5.421 5.413 0.00 0.00 +0.001 A ATOM 25 C LIG 1 3.808 -4.031 5.331 0.00 0.00 +0.016 A ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5 ENDMDL MODEL 5685 REMARK Name = DCSD006298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.844 -2.890 1.565 0.00 0.00 +0.180 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.920 -3.197 0.088 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -4.148 -3.406 -0.540 0.00 0.00 -0.024 A ATOM 4 C LIG 1 -5.426 -3.331 0.230 0.00 0.00 +0.031 C ATOM 5 C LIG 1 -4.195 -3.689 -1.905 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -3.013 -3.763 -2.643 0.00 0.00 -0.000 A ATOM 7 C LIG 1 -1.785 -3.554 -2.015 0.00 0.00 -0.000 A ATOM 8 C LIG 1 -1.738 -3.271 -0.650 0.00 0.00 -0.003 A ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 -1.620 -2.048 1.906 0.00 0.00 +0.264 C ATOM 10 O LIG 1 -0.725 -2.444 2.650 0.00 0.00 -0.271 OA ATOM 11 N LIG 1 -1.627 -0.828 1.247 0.00 0.00 -0.205 N ATOM 12 H LIG 1 -2.411 -0.587 0.649 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 -0.559 0.140 1.361 0.00 0.00 +0.100 C ATOM 14 C LIG 1 0.531 -0.112 0.317 0.00 0.00 +0.054 C ATOM 15 C LIG 1 0.103 0.347 -1.073 0.00 0.00 +0.144 C ATOM 16 O LIG 1 -0.312 1.712 -1.052 0.00 0.00 -0.354 OA ATOM 17 C LIG 1 -1.440 1.918 -0.203 0.00 0.00 +0.144 C ATOM 18 C LIG 1 -1.100 1.566 1.242 0.00 0.00 +0.054 C ENDBRANCH 11 13 ENDBRANCH 1 9 BRANCH 1 19 ATOM 19 N LIG 1 -2.801 -4.091 2.363 0.00 0.00 -0.247 N ATOM 20 C LIG 1 -3.241 -4.109 3.723 0.00 0.00 +0.246 C ATOM 21 O LIG 1 -3.235 -5.093 4.467 0.00 0.00 -0.273 OA BRANCH 19 25 ATOM 22 C LIG 1 -1.065 -7.657 0.875 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -0.324 -6.475 0.892 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -0.896 -5.301 1.383 0.00 0.00 +0.015 A ATOM 25 C LIG 1 -2.208 -5.308 1.855 0.00 0.00 +0.055 A ATOM 26 C LIG 1 -2.949 -6.490 1.837 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -2.377 -7.664 1.347 0.00 0.00 +0.001 A ENDBRANCH 19 25 BRANCH 20 28 ATOM 28 C LIG 1 -3.704 -2.761 4.246 0.00 0.00 +0.180 C ATOM 29 CL LIG 1 -4.197 -2.903 5.947 0.00 0.00 -0.103 Cl ENDBRANCH 20 28 ENDBRANCH 1 19 TORSDOF 6 ENDMDL MODEL 5686 REMARK Name = DCSD006299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.343 -5.470 2.565 0.00 0.00 +0.001 A ATOM 2 C LIG 1 1.401 -4.589 1.485 0.00 0.00 +0.016 A ATOM 3 C LIG 1 0.280 -3.835 1.139 0.00 0.00 +0.065 A ATOM 4 C LIG 1 -0.899 -3.961 1.873 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -0.957 -4.842 2.953 0.00 0.00 +0.019 A ATOM 6 C LIG 1 0.164 -5.596 3.299 0.00 0.00 +0.002 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.192 -4.974 3.722 0.00 0.00 +0.085 C ATOM 8 N LIG 1 -3.070 -4.109 4.043 0.00 0.00 -0.288 N ATOM 9 C LIG 1 -4.165 -4.736 4.812 0.00 0.00 +0.148 C ATOM 10 N LIG 1 -3.688 -6.109 5.123 0.00 0.00 -0.225 NA ATOM 11 C LIG 1 -4.566 -3.925 6.008 0.00 0.00 +0.038 C ATOM 12 C LIG 1 -4.289 -2.609 6.064 0.00 0.00 +0.016 C ATOM 13 C LIG 1 -3.525 -1.971 5.003 0.00 0.00 +0.075 C ATOM 14 CL LIG 1 -3.300 -0.264 5.073 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -2.906 -2.714 4.065 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -2.609 -6.234 4.415 0.00 0.00 +0.118 C ENDBRANCH 5 7 BRANCH 3 17 ATOM 17 N LIG 1 0.338 -2.961 0.068 0.00 0.00 -0.237 N ATOM 18 H LIG 1 1.204 -2.886 -0.450 0.00 0.00 +0.000 HD BRANCH 17 19 ATOM 19 C LIG 1 -0.778 -2.144 -0.359 0.00 0.00 +0.114 C ATOM 20 C LIG 1 -0.856 -0.868 0.476 0.00 0.00 +0.118 C ATOM 21 N LIG 1 -0.028 0.097 -0.243 0.00 0.00 -0.244 N ATOM 22 C LIG 1 0.349 -0.397 -1.558 0.00 0.00 +0.099 C ATOM 23 C LIG 1 0.362 1.336 0.234 0.00 0.00 +0.405 C ATOM 24 O LIG 1 1.056 2.131 -0.396 0.00 0.00 -0.226 OA ATOM 25 C LIG 1 -0.535 -1.619 -1.774 0.00 0.00 +0.045 C BRANCH 23 26 ATOM 26 O LIG 1 -0.119 1.576 1.493 0.00 0.00 -0.442 OA BRANCH 26 27 ATOM 27 C LIG 1 0.232 2.839 2.069 0.00 0.00 +0.138 C ATOM 28 C LIG 1 1.755 2.920 2.172 0.00 0.00 +0.044 C ATOM 29 C LIG 1 -0.405 2.906 3.455 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -0.312 3.950 1.172 0.00 0.00 +0.044 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 17 19 ENDBRANCH 3 17 TORSDOF 5 ENDMDL MODEL 5687 REMARK Name = DCSD006300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.033 -0.322 1.011 0.00 0.00 +0.121 C ATOM 2 N LIG 1 -0.491 0.300 0.040 0.00 0.00 -0.209 N ATOM 3 N LIG 1 -0.262 1.680 0.048 0.00 0.00 -0.162 NA ATOM 4 C LIG 1 0.893 1.894 -0.505 0.00 0.00 +0.121 C ATOM 5 C LIG 1 1.911 0.948 -1.032 0.00 0.00 +0.026 C ATOM 6 C LIG 1 1.484 -0.300 -1.243 0.00 0.00 +0.040 C ATOM 7 C LIG 1 0.071 -0.641 -0.940 0.00 0.00 +0.164 C ATOM 8 N LIG 1 -0.087 -1.987 -0.326 0.00 0.00 -0.223 NA ATOM 9 C LIG 1 -0.769 -1.769 0.754 0.00 0.00 +0.121 C ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -2.300 0.063 4.496 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -1.630 -0.474 3.403 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -1.717 0.198 2.194 0.00 0.00 +0.101 A ATOM 13 N LIG 1 -2.412 1.343 2.013 0.00 0.00 -0.242 NA ATOM 14 C LIG 1 -3.050 1.835 3.098 0.00 0.00 +0.099 A ATOM 15 C LIG 1 -3.026 1.240 4.349 0.00 0.00 +0.021 A ENDBRANCH 1 12 TORSDOF 1 ENDMDL MODEL 5688 REMARK Name = DCSD006301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.573 4.577 -5.848 0.00 0.00 +0.116 A ATOM 2 C LIG 1 -0.483 4.351 -4.989 0.00 0.00 +0.152 A ATOM 3 CL LIG 1 -1.664 5.550 -4.623 0.00 0.00 -0.060 Cl ATOM 4 N LIG 1 -0.696 3.180 -4.355 0.00 0.00 -0.200 NA ATOM 5 C LIG 1 0.209 2.218 -4.618 0.00 0.00 +0.237 A ATOM 6 N LIG 1 1.277 2.313 -5.433 0.00 0.00 -0.210 NA ATOM 7 C LIG 1 1.429 3.511 -6.034 0.00 0.00 +0.115 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.799 5.816 -6.519 0.00 0.00 +0.104 C ATOM 9 N LIG 1 0.983 6.824 -7.064 0.00 0.00 -0.191 NA ENDBRANCH 1 8 BRANCH 5 10 ATOM 10 N LIG 1 0.020 0.999 -3.982 0.00 0.00 -0.206 N ATOM 11 H LIG 1 0.691 0.259 -4.166 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 -1.083 0.721 -3.065 0.00 0.00 +0.096 C ATOM 13 C LIG 1 -0.750 1.202 -1.654 0.00 0.00 +0.022 C ATOM 14 C LIG 1 0.163 0.123 -1.076 0.00 0.00 +0.002 C ATOM 15 C LIG 1 -0.157 -1.158 -1.849 0.00 0.00 +0.002 C ATOM 16 C LIG 1 -1.246 -0.782 -2.852 0.00 0.00 +0.022 C ENDBRANCH 10 12 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 5689 REMARK Name = DCSD006302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.514 -0.943 0.146 0.00 0.00 +0.151 A ATOM 2 N LIG 1 1.508 -0.951 1.059 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 2.157 -2.116 1.252 0.00 0.00 +0.201 A ATOM 4 N LIG 1 1.948 -3.300 0.648 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 0.946 -3.235 -0.252 0.00 0.00 +0.115 A ATOM 6 S LIG 1 0.482 -4.603 -1.155 0.00 0.00 -0.061 S ATOM 7 C LIG 1 -0.737 -3.720 -1.969 0.00 0.00 +0.107 A ATOM 8 C LIG 1 -0.785 -2.405 -1.557 0.00 0.00 +0.018 A ATOM 9 C LIG 1 0.192 -2.109 -0.555 0.00 0.00 +0.058 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -0.194 0.252 -0.089 0.00 0.00 -0.215 N ATOM 11 H LIG 1 -0.928 0.221 -0.772 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 0.092 1.475 0.599 0.00 0.00 +0.140 C BRANCH 12 14 ATOM 13 C LIG 1 -0.515 3.411 -0.877 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -0.842 2.578 0.193 0.00 0.00 -0.001 A ATOM 15 C LIG 1 -2.036 2.772 0.888 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -2.902 3.798 0.513 0.00 0.00 +0.011 A ATOM 17 C LIG 1 -2.575 4.631 -0.557 0.00 0.00 +0.058 A ATOM 18 CL LIG 1 -3.644 5.897 -1.021 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 -1.381 4.437 -1.252 0.00 0.00 +0.011 A ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 7 20 ATOM 20 C LIG 1 -1.544 -4.382 -2.941 0.00 0.00 +0.347 C ATOM 21 O LIG 1 -1.445 -5.588 -3.269 0.00 0.00 -0.244 OA BRANCH 20 22 ATOM 22 O LIG 1 -2.481 -3.547 -3.511 0.00 0.00 -0.441 OA ATOM 23 C LIG 1 -3.354 -4.097 -4.503 0.00 0.00 +0.256 C ENDBRANCH 20 22 ENDBRANCH 7 20 TORSDOF 5 ENDMDL MODEL 5690 REMARK Name = DCSD006303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.514 -0.943 0.146 0.00 0.00 +0.151 A ATOM 2 N LIG 1 1.508 -0.951 1.059 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 2.157 -2.116 1.252 0.00 0.00 +0.201 A ATOM 4 N LIG 1 1.948 -3.300 0.648 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 0.946 -3.235 -0.252 0.00 0.00 +0.115 A ATOM 6 S LIG 1 0.482 -4.603 -1.155 0.00 0.00 -0.070 S ATOM 7 C LIG 1 -0.737 -3.720 -1.969 0.00 0.00 +0.042 A ATOM 8 C LIG 1 -0.785 -2.405 -1.557 0.00 0.00 +0.010 A ATOM 9 C LIG 1 0.192 -2.109 -0.555 0.00 0.00 +0.057 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -0.193 0.252 -0.090 0.00 0.00 -0.215 N ATOM 11 H LIG 1 -0.926 0.221 -0.774 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 0.092 1.475 0.597 0.00 0.00 +0.140 C BRANCH 12 14 ATOM 13 C LIG 1 -0.511 3.411 -0.880 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -0.840 2.579 0.190 0.00 0.00 -0.001 A ATOM 15 C LIG 1 -2.035 2.773 0.884 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -2.901 3.800 0.507 0.00 0.00 +0.011 A ATOM 17 C LIG 1 -2.572 4.632 -0.563 0.00 0.00 +0.058 A ATOM 18 CL LIG 1 -3.640 5.899 -1.028 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 -1.377 4.438 -1.257 0.00 0.00 +0.011 A ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 7 20 ATOM 20 C LIG 1 -1.578 -4.399 -2.978 0.00 0.00 +0.215 C BRANCH 20 21 ATOM 21 O LIG 1 -0.832 -4.595 -4.178 0.00 0.00 -0.215 OA ATOM 22 H LIG 1 -1.426 -5.040 -4.801 0.00 0.00 +0.000 HD ENDBRANCH 20 21 ENDBRANCH 7 20 TORSDOF 5 ENDMDL MODEL 5691 REMARK Name = DCSD006304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.711 1.471 0.331 0.00 0.00 +0.119 A ATOM 2 N LIG 1 1.206 0.516 1.210 0.00 0.00 -0.224 NA ATOM 3 C LIG 1 -0.030 0.093 1.098 0.00 0.00 +0.168 A ATOM 4 C LIG 1 -0.860 0.668 0.005 0.00 0.00 +0.202 A ATOM 5 N LIG 1 -0.249 1.696 -0.906 0.00 0.00 -0.266 N ATOM 6 C LIG 1 -1.403 1.986 -1.823 0.00 0.00 +0.207 A ATOM 7 N LIG 1 -2.436 1.268 -1.486 0.00 0.00 -0.125 NA ATOM 8 N LIG 1 -2.091 0.417 -0.309 0.00 0.00 -0.125 NA ATOM 9 C LIG 1 1.056 2.060 -0.690 0.00 0.00 +0.104 A ENDROOT BRANCH 3 10 ATOM 10 N LIG 1 -0.593 -0.807 1.882 0.00 0.00 -0.288 N ATOM 11 C LIG 1 -0.511 -0.715 3.340 0.00 0.00 +0.111 C ATOM 12 C LIG 1 -1.852 -1.098 3.966 0.00 0.00 +0.110 C ATOM 13 N LIG 1 -2.314 -2.409 3.501 0.00 0.00 -0.214 NA ATOM 14 H LIG 1 -3.227 -2.602 3.913 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -2.445 -2.406 2.041 0.00 0.00 +0.110 C ATOM 16 C LIG 1 -1.122 -2.064 1.355 0.00 0.00 +0.111 C ENDBRANCH 3 10 TORSDOF 1 ENDMDL MODEL 5692 REMARK Name = DCSD006305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.785 -2.405 -1.557 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -0.737 -3.720 -1.969 0.00 0.00 +0.107 A ATOM 3 S LIG 1 0.482 -4.603 -1.155 0.00 0.00 -0.061 S ATOM 4 C LIG 1 0.946 -3.235 -0.252 0.00 0.00 +0.115 A ATOM 5 N LIG 1 1.948 -3.300 0.648 0.00 0.00 -0.217 NA ATOM 6 C LIG 1 2.157 -2.116 1.252 0.00 0.00 +0.200 A ATOM 7 N LIG 1 1.508 -0.951 1.059 0.00 0.00 -0.212 NA ATOM 8 C LIG 1 0.514 -0.943 0.146 0.00 0.00 +0.142 A ATOM 9 CL LIG 1 -0.336 0.494 -0.136 0.00 0.00 -0.061 Cl ATOM 10 C LIG 1 0.192 -2.109 -0.555 0.00 0.00 +0.053 A ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -1.544 -4.382 -2.941 0.00 0.00 +0.347 C ATOM 12 O LIG 1 -1.446 -5.589 -3.269 0.00 0.00 -0.244 OA BRANCH 11 13 ATOM 13 O LIG 1 -2.481 -3.547 -3.510 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 -3.355 -4.097 -4.502 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5693 REMARK Name = DCSD006306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.809 -0.329 1.597 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -1.422 -0.462 1.662 0.00 0.00 +0.068 A ATOM 3 C LIG 1 -0.829 -1.050 2.780 0.00 0.00 +0.290 A ATOM 4 C LIG 1 -1.624 -1.504 3.833 0.00 0.00 +0.079 A ATOM 5 C LIG 1 -3.011 -1.371 3.767 0.00 0.00 +0.077 A ATOM 6 C LIG 1 -3.603 -0.783 2.650 0.00 0.00 +0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.637 0.022 0.553 0.00 0.00 +0.019 C ATOM 8 C LIG 1 -0.591 1.443 0.101 0.00 0.00 +0.236 C ATOM 9 O LIG 1 0.374 1.505 -0.961 0.00 0.00 -0.336 OA ATOM 10 C LIG 1 0.831 0.170 -1.232 0.00 0.00 +0.169 C ATOM 11 C LIG 1 0.185 -0.696 -0.218 0.00 0.00 +0.004 C BRANCH 8 12 ATOM 12 C LIG 1 -0.086 2.324 1.200 0.00 0.00 +0.349 C ATOM 13 O LIG 1 0.972 2.938 1.154 0.00 0.00 -0.247 OA BRANCH 12 14 ATOM 14 O LIG 1 -0.978 2.325 2.230 0.00 0.00 -0.443 OA ATOM 15 C LIG 1 -0.618 3.132 3.355 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 8 12 ENDBRANCH 2 7 BRANCH 5 16 ATOM 16 C LIG 1 -3.861 -1.855 4.893 0.00 0.00 +0.419 C ATOM 17 F LIG 1 -3.572 -1.234 6.074 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -3.731 -3.192 5.141 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -5.198 -1.658 4.694 0.00 0.00 -0.166 F ENDBRANCH 5 16 BRANCH 3 20 ATOM 20 N LIG 1 0.583 -1.200 2.880 0.00 0.00 +0.081 N ATOM 21 O LIG 1 1.253 -0.278 3.402 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 1.112 -2.248 2.442 0.00 0.00 -0.576 OA ENDBRANCH 3 20 TORSDOF 5 ENDMDL MODEL 5694 REMARK Name = DCSD006307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.654 1.322 -0.289 0.00 0.00 +0.348 C ATOM 2 N LIG 1 0.854 0.300 -1.023 0.00 0.00 -0.037 NA ATOM 3 C LIG 1 -0.431 0.254 -0.954 0.00 0.00 +0.342 C ATOM 4 C LIG 1 -1.055 1.283 -0.115 0.00 0.00 +0.203 C ATOM 5 N LIG 1 -2.314 1.466 0.127 0.00 0.00 -0.139 NA ATOM 6 N LIG 1 -2.445 2.632 1.016 0.00 0.00 -0.144 NA ATOM 7 C LIG 1 -1.271 3.104 1.273 0.00 0.00 +0.143 C ATOM 8 C LIG 1 -0.290 2.287 0.579 0.00 0.00 +0.128 C ATOM 9 N LIG 1 0.978 2.367 0.534 0.00 0.00 -0.216 NA ENDROOT BRANCH 3 10 ATOM 10 N LIG 1 -1.216 -0.621 -1.565 0.00 0.00 -0.187 N ATOM 11 C LIG 1 -2.123 -1.501 -0.808 0.00 0.00 +0.220 C ATOM 12 C LIG 1 -1.897 -2.941 -1.259 0.00 0.00 +0.124 C ATOM 13 N LIG 1 -2.026 -3.062 -2.720 0.00 0.00 -0.265 NA ATOM 14 C LIG 1 -1.869 -4.457 -3.131 0.00 0.00 +0.090 C ATOM 15 C LIG 1 -1.040 -2.212 -3.404 0.00 0.00 +0.124 C ATOM 16 C LIG 1 -1.233 -0.744 -3.034 0.00 0.00 +0.220 C ENDBRANCH 3 10 BRANCH 1 20 ATOM 17 C LIG 1 3.268 3.305 -3.055 0.00 0.00 +0.007 A ATOM 18 C LIG 1 4.458 2.842 -2.539 0.00 0.00 +0.035 A ATOM 19 S LIG 1 4.218 1.833 -1.177 0.00 0.00 -0.085 S ATOM 20 C LIG 1 2.518 2.012 -1.275 0.00 0.00 +0.080 A ATOM 21 C LIG 1 2.144 2.824 -2.323 0.00 0.00 +0.009 A ENDBRANCH 1 20 TORSDOF 2 ENDMDL MODEL 5695 REMARK Name = DCSD006308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.480 -2.784 -1.453 0.00 0.00 +0.051 C ATOM 2 C LIG 1 1.602 -1.883 -0.656 0.00 0.00 +0.103 C ATOM 3 N LIG 1 1.926 -0.622 -0.570 0.00 0.00 -0.226 NA ATOM 4 C LIG 1 1.061 0.266 0.052 0.00 0.00 +0.168 C ATOM 5 C LIG 1 -0.153 -0.161 0.454 0.00 0.00 +0.197 A ATOM 6 N LIG 1 -0.567 -1.481 0.374 0.00 0.00 -0.207 N ATOM 7 N LIG 1 -1.795 -1.651 0.869 0.00 0.00 -0.149 NA ATOM 8 C LIG 1 -2.072 -0.329 1.189 0.00 0.00 +0.161 A ATOM 9 C LIG 1 -3.412 -0.022 1.772 0.00 0.00 +0.076 C ATOM 10 N LIG 1 -1.162 0.577 0.992 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 0.388 -2.528 0.028 0.00 0.00 +0.103 C ATOM 12 C LIG 1 -0.191 -3.621 -0.823 0.00 0.00 +0.030 C ATOM 13 C LIG 1 0.551 -4.270 -1.738 0.00 0.00 +0.064 C ATOM 14 BR LIG 1 -0.153 -5.671 -2.754 0.00 0.00 -0.047 Br ATOM 15 C LIG 1 1.937 -3.903 -1.945 0.00 0.00 +0.148 C ATOM 16 F LIG 1 2.703 -4.710 -2.711 0.00 0.00 -0.204 F ENDROOT BRANCH 4 17 ATOM 17 N LIG 1 1.396 1.571 0.207 0.00 0.00 -0.291 N ATOM 18 C LIG 1 1.502 2.180 1.527 0.00 0.00 +0.092 C ATOM 19 C LIG 1 0.712 3.484 1.590 0.00 0.00 +0.021 C ATOM 20 C LIG 1 1.094 4.421 0.443 0.00 0.00 +0.004 C ATOM 21 C LIG 1 0.954 3.717 -0.907 0.00 0.00 +0.021 C ATOM 22 C LIG 1 1.741 2.410 -0.934 0.00 0.00 +0.092 C ENDBRANCH 4 17 TORSDOF 1 ENDMDL MODEL 5696 REMARK Name = DCSD006309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.195 1.489 0.894 0.00 0.00 -0.008 C ATOM 2 C LIG 1 0.005 1.568 -0.609 0.00 0.00 +0.014 C ATOM 3 C LIG 1 -0.878 0.496 -1.135 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.513 -0.807 -0.517 0.00 0.00 +0.073 C ATOM 5 N LIG 1 -0.852 -1.986 -1.252 0.00 0.00 -0.135 NA ATOM 6 C LIG 1 1.123 -0.586 -0.296 0.00 0.00 +0.029 C ATOM 7 C LIG 1 1.151 -0.425 1.188 0.00 0.00 -0.006 C ATOM 8 C LIG 1 -0.985 -0.735 0.892 0.00 0.00 +0.013 C ATOM 9 C LIG 1 1.258 0.802 -0.832 0.00 0.00 -0.006 C ATOM 10 C LIG 1 -0.115 0.184 1.668 0.00 0.00 +0.014 C ENDROOT TORSDOF 0 ENDMDL MODEL 5697 REMARK Name = DCSD006310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.075 1.307 0.456 0.00 0.00 -0.008 C ATOM 2 C LIG 1 0.468 0.453 1.554 0.00 0.00 +0.013 C ATOM 3 C LIG 1 0.594 -0.929 1.029 0.00 0.00 +0.006 C ATOM 4 C LIG 1 -0.091 -1.039 -0.295 0.00 0.00 +0.090 C ATOM 5 C LIG 1 -1.304 0.077 -0.093 0.00 0.00 +0.022 C ATOM 6 C LIG 1 -0.791 1.165 -0.979 0.00 0.00 -0.007 C ATOM 7 C LIG 1 0.794 -0.301 -1.247 0.00 0.00 +0.006 C ATOM 8 C LIG 1 -0.991 0.537 1.293 0.00 0.00 -0.007 C ATOM 9 C LIG 1 0.693 1.160 -1.006 0.00 0.00 +0.013 C ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -0.447 -2.430 -0.711 0.00 0.00 +0.363 C ATOM 11 O LIG 1 0.351 -3.323 -0.309 0.00 0.00 -0.246 OA ATOM 12 O LIG 1 -1.494 -2.533 -1.407 0.00 0.00 -0.246 OA ENDBRANCH 4 10 TORSDOF 1 ENDMDL MODEL 5698 REMARK Name = DCSD006311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.075 1.307 0.456 0.00 0.00 -0.008 C ATOM 2 C LIG 1 0.468 0.453 1.554 0.00 0.00 +0.013 C ATOM 3 C LIG 1 0.594 -0.929 1.029 0.00 0.00 +0.002 C ATOM 4 C LIG 1 -0.091 -1.039 -0.295 0.00 0.00 +0.037 C ATOM 5 C LIG 1 -1.304 0.077 -0.093 0.00 0.00 +0.018 C ATOM 6 C LIG 1 -0.791 1.165 -0.979 0.00 0.00 -0.007 C ATOM 7 C LIG 1 0.794 -0.301 -1.247 0.00 0.00 +0.002 C ATOM 8 C LIG 1 -0.991 0.537 1.293 0.00 0.00 -0.007 C ATOM 9 C LIG 1 0.693 1.160 -1.006 0.00 0.00 +0.013 C ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -0.517 -2.390 -0.706 0.00 0.00 +0.101 C ATOM 11 S LIG 1 -1.484 -3.365 0.237 0.00 0.00 -0.036 S ATOM 12 N LIG 1 -0.064 -2.919 -1.982 0.00 0.00 -0.125 NA ENDBRANCH 4 10 TORSDOF 1 ENDMDL MODEL 5699 REMARK Name = DCSD006313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.091 -1.039 -0.295 0.00 0.00 +0.048 C ATOM 2 C LIG 1 -1.304 0.077 -0.093 0.00 0.00 +0.019 C ATOM 3 C LIG 1 -0.991 0.537 1.293 0.00 0.00 -0.007 C ATOM 4 C LIG 1 0.468 0.453 1.554 0.00 0.00 +0.013 C ATOM 5 C LIG 1 1.075 1.307 0.456 0.00 0.00 -0.008 C ATOM 6 C LIG 1 0.693 1.160 -1.006 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -0.791 1.165 -0.979 0.00 0.00 -0.007 C ATOM 8 C LIG 1 0.594 -0.929 1.029 0.00 0.00 +0.003 C ATOM 9 C LIG 1 0.794 -0.301 -1.247 0.00 0.00 +0.003 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -1.431 -3.236 0.184 0.00 0.00 +0.072 C ATOM 11 C LIG 1 -0.517 -2.390 -0.706 0.00 0.00 +0.150 C ATOM 12 O LIG 1 -0.228 -2.974 -1.735 0.00 0.00 -0.296 OA ENDBRANCH 1 11 TORSDOF 1 ENDMDL MODEL 5700 REMARK Name = DCSD006315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.221 -1.067 -0.017 0.00 0.00 +0.080 C ATOM 2 C LIG 1 -0.442 -0.117 -1.223 0.00 0.00 +0.029 C ATOM 3 C LIG 1 -1.571 0.493 -0.458 0.00 0.00 -0.006 C ATOM 4 C LIG 1 -1.217 0.628 0.978 0.00 0.00 +0.014 C ATOM 5 C LIG 1 0.051 1.464 0.951 0.00 0.00 -0.008 C ATOM 6 C LIG 1 1.228 1.150 0.044 0.00 0.00 +0.014 C ATOM 7 C LIG 1 0.596 0.956 -1.286 0.00 0.00 -0.006 C ATOM 8 C LIG 1 -0.715 -0.764 1.104 0.00 0.00 +0.014 C ATOM 9 C LIG 1 1.467 -0.298 0.271 0.00 0.00 +0.014 C ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 0.394 -2.446 -0.357 0.00 0.00 -0.070 NA BRANCH 10 11 ATOM 11 S LIG 1 0.622 -3.382 0.932 0.00 0.00 +0.116 S ATOM 12 O LIG 1 1.113 -2.657 2.104 0.00 0.00 -0.140 OA ATOM 13 O LIG 1 1.312 -4.642 0.657 0.00 0.00 -0.140 OA BRANCH 11 15 ATOM 14 C LIG 1 -1.765 -4.558 0.305 0.00 0.00 +0.116 C ATOM 15 N LIG 1 -1.032 -3.837 1.346 0.00 0.00 -0.141 NA ATOM 16 C LIG 1 -1.167 -4.557 2.611 0.00 0.00 +0.116 C ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 5701 REMARK Name = DCSD006316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.075 1.307 0.456 0.00 0.00 -0.008 C ATOM 2 C LIG 1 0.468 0.453 1.554 0.00 0.00 +0.013 C ATOM 3 C LIG 1 0.594 -0.929 1.029 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.091 -1.039 -0.295 0.00 0.00 +0.068 C ATOM 5 C LIG 1 -1.304 0.077 -0.093 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.791 1.165 -0.979 0.00 0.00 -0.007 C ATOM 7 C LIG 1 0.794 -0.301 -1.247 0.00 0.00 +0.004 C ATOM 8 C LIG 1 -0.991 0.537 1.293 0.00 0.00 -0.007 C ATOM 9 C LIG 1 0.693 1.160 -1.006 0.00 0.00 +0.013 C ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -0.517 -2.390 -0.706 0.00 0.00 +0.260 C ATOM 11 O LIG 1 -0.280 -3.416 -0.087 0.00 0.00 -0.272 OA ATOM 12 N LIG 1 -1.256 -2.524 -1.953 0.00 0.00 -0.088 NA ENDBRANCH 4 10 TORSDOF 1 ENDMDL MODEL 5702 REMARK Name = DCSD006317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.221 -1.067 -0.017 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -0.442 -0.117 -1.223 0.00 0.00 +0.031 C ATOM 3 C LIG 1 -1.571 0.493 -0.458 0.00 0.00 -0.006 C ATOM 4 C LIG 1 -1.217 0.628 0.978 0.00 0.00 +0.014 C ATOM 5 C LIG 1 0.051 1.464 0.951 0.00 0.00 -0.008 C ATOM 6 C LIG 1 1.228 1.150 0.044 0.00 0.00 +0.014 C ATOM 7 C LIG 1 0.596 0.956 -1.286 0.00 0.00 -0.006 C ATOM 8 C LIG 1 -0.715 -0.764 1.104 0.00 0.00 +0.016 C ATOM 9 C LIG 1 1.467 -0.298 0.271 0.00 0.00 +0.016 C ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 1.781 -5.545 1.225 0.00 0.00 +0.117 C ATOM 11 N LIG 1 1.155 -4.565 0.306 0.00 0.00 -0.259 N ATOM 12 C LIG 1 0.985 -3.190 0.629 0.00 0.00 +0.323 C ATOM 13 O LIG 1 1.364 -2.749 1.719 0.00 0.00 -0.251 OA ATOM 14 N LIG 1 0.395 -2.451 -0.336 0.00 0.00 -0.192 NA ATOM 15 C LIG 1 0.754 -5.240 -0.954 0.00 0.00 +0.117 C ENDBRANCH 1 14 TORSDOF 1 ENDMDL MODEL 5703 REMARK Name = DCSD006318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.091 -1.039 -0.295 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -1.304 0.077 -0.093 0.00 0.00 +0.020 C ATOM 3 C LIG 1 -0.991 0.537 1.293 0.00 0.00 -0.007 C ATOM 4 C LIG 1 0.468 0.453 1.554 0.00 0.00 +0.013 C ATOM 5 C LIG 1 1.075 1.307 0.456 0.00 0.00 -0.008 C ATOM 6 C LIG 1 0.693 1.160 -1.006 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -0.791 1.165 -0.979 0.00 0.00 -0.007 C ATOM 8 C LIG 1 0.594 -0.929 1.029 0.00 0.00 +0.004 C ATOM 9 C LIG 1 0.794 -0.301 -1.247 0.00 0.00 +0.004 C ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -1.655 -3.627 -2.327 0.00 0.00 +0.139 C ATOM 11 N LIG 1 -1.198 -2.325 -1.853 0.00 0.00 -0.204 NA ATOM 12 C LIG 1 -0.517 -2.390 -0.706 0.00 0.00 +0.240 C ATOM 13 O LIG 1 -0.232 -3.369 -0.017 0.00 0.00 -0.273 OA ENDBRANCH 1 12 TORSDOF 1 ENDMDL MODEL 5704 REMARK Name = DCSD006319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.078 -0.661 0.800 0.00 0.00 +0.406 C ATOM 2 O LIG 1 1.222 -1.810 1.211 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -0.106 -0.165 0.277 0.00 0.00 -0.234 N ATOM 4 C LIG 1 -0.341 1.214 -0.140 0.00 0.00 +0.184 C ATOM 5 C LIG 1 -1.856 1.311 -0.310 0.00 0.00 +0.066 C ATOM 6 C LIG 1 -2.282 -0.122 -0.635 0.00 0.00 +0.174 C ATOM 7 C LIG 1 -1.311 -0.977 0.165 0.00 0.00 +0.130 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 0.323 1.549 -1.462 0.00 0.00 +0.383 C ATOM 9 O LIG 1 1.128 2.522 -1.419 0.00 0.00 -0.244 OA ATOM 10 O LIG 1 -0.011 0.817 -2.434 0.00 0.00 -0.244 OA ENDBRANCH 4 8 BRANCH 6 11 ATOM 11 O LIG 1 -2.110 -0.391 -2.021 0.00 0.00 -0.221 OA ATOM 12 H LIG 1 -2.395 -1.308 -2.164 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 1 13 ATOM 13 O LIG 1 2.073 0.280 0.805 0.00 0.00 -0.429 OA BRANCH 13 14 ATOM 14 C LIG 1 3.336 -0.146 1.328 0.00 0.00 +0.237 C BRANCH 14 16 ATOM 15 C LIG 1 4.862 1.368 0.036 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.305 0.998 1.260 0.00 0.00 +0.022 A ATOM 17 C LIG 1 4.648 1.691 2.421 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.549 2.754 2.358 0.00 0.00 +0.075 A ATOM 19 C LIG 1 6.106 3.124 1.134 0.00 0.00 +0.290 A ATOM 20 C LIG 1 5.763 2.431 -0.027 0.00 0.00 +0.075 A BRANCH 19 21 ATOM 21 N LIG 1 7.022 4.207 1.070 0.00 0.00 +0.081 N ATOM 22 O LIG 1 7.318 4.817 2.126 0.00 0.00 +0.042 OA ATOM 23 O LIG 1 7.512 4.524 -0.041 0.00 0.00 -0.576 OA ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 5705 REMARK Name = DCSD006320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.239 2.438 -0.038 0.00 0.00 -0.062 NA ATOM 2 H LIG 1 -0.445 1.919 -0.605 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 S LIG 1 0.398 4.111 -0.384 0.00 0.00 +0.152 S ATOM 4 O LIG 1 1.707 4.532 0.082 0.00 0.00 -0.135 OA ATOM 5 O LIG 1 0.004 4.353 -1.759 0.00 0.00 -0.135 OA BRANCH 3 6 ATOM 6 N LIG 1 -0.770 4.768 0.680 0.00 0.00 -0.009 N ATOM 7 H LIG 1 -0.452 5.022 1.624 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -2.147 4.996 0.376 0.00 0.00 +0.443 C ATOM 9 O LIG 1 -2.655 4.739 -0.709 0.00 0.00 -0.223 OA BRANCH 8 10 ATOM 10 O LIG 1 -2.816 5.527 1.442 0.00 0.00 -0.440 OA BRANCH 10 11 ATOM 11 C LIG 1 -4.208 5.788 1.236 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -4.352 6.795 0.096 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -4.765 6.366 2.536 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -4.904 4.472 0.891 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 3 6 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 C LIG 1 0.298 1.996 1.367 0.00 0.00 +0.122 C BRANCH 15 16 ATOM 16 C LIG 1 0.947 0.603 1.463 0.00 0.00 +0.046 C BRANCH 16 20 ATOM 17 C LIG 1 0.018 -1.330 5.205 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.173 0.055 5.155 0.00 0.00 -0.000 A ATOM 19 C LIG 1 0.473 0.680 3.945 0.00 0.00 -0.004 A ATOM 20 C LIG 1 0.619 -0.080 2.784 0.00 0.00 -0.021 A ATOM 21 C LIG 1 0.464 -1.466 2.834 0.00 0.00 -0.004 A ATOM 22 C LIG 1 0.164 -2.091 4.045 0.00 0.00 -0.000 A ENDBRANCH 16 20 BRANCH 16 23 ATOM 23 C LIG 1 2.472 0.718 1.229 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 3.143 -0.621 1.088 0.00 0.00 -0.026 C ATOM 25 C LIG 1 4.170 -1.026 1.843 0.00 0.00 -0.005 C ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 9 ENDMDL MODEL 5706 REMARK Name = DCSD006321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.239 2.438 -0.038 0.00 0.00 -0.062 NA ATOM 2 H LIG 1 -0.638 2.915 -0.284 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 S LIG 1 1.666 3.045 -0.772 0.00 0.00 +0.152 S ATOM 4 O LIG 1 2.654 1.982 -0.759 0.00 0.00 -0.135 OA ATOM 5 O LIG 1 1.319 3.700 -2.019 0.00 0.00 -0.135 OA BRANCH 3 6 ATOM 6 N LIG 1 2.145 4.214 0.384 0.00 0.00 -0.009 N ATOM 7 H LIG 1 2.770 3.898 1.136 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 1.754 5.588 0.398 0.00 0.00 +0.443 C ATOM 9 O LIG 1 1.014 6.093 -0.437 0.00 0.00 -0.223 OA BRANCH 8 10 ATOM 10 O LIG 1 2.303 6.255 1.456 0.00 0.00 -0.440 OA BRANCH 10 11 ATOM 11 C LIG 1 1.966 7.643 1.560 0.00 0.00 +0.138 C ATOM 12 C LIG 1 2.455 8.358 0.302 0.00 0.00 +0.044 C ATOM 13 C LIG 1 2.668 8.195 2.799 0.00 0.00 +0.044 C ATOM 14 C LIG 1 0.450 7.765 1.702 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 3 6 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 C LIG 1 0.298 1.996 1.367 0.00 0.00 +0.122 C BRANCH 15 16 ATOM 16 C LIG 1 -0.683 0.865 1.668 0.00 0.00 +0.047 C BRANCH 16 20 ATOM 17 C LIG 1 0.023 -2.656 -0.695 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.856 -2.378 0.390 0.00 0.00 -0.000 A ATOM 19 C LIG 1 0.636 -1.239 1.164 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -0.416 -0.377 0.854 0.00 0.00 -0.021 A ATOM 21 C LIG 1 -1.248 -0.654 -0.231 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -1.029 -1.794 -1.005 0.00 0.00 -0.000 A BRANCH 19 23 ATOM 23 C LIG 1 1.523 -0.977 2.290 0.00 0.00 -0.000 C ATOM 24 C LIG 1 2.826 -0.771 2.165 0.00 0.00 +0.000 C ENDBRANCH 19 23 ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 5707 REMARK Name = DCSD006322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.307 -1.075 -2.162 0.00 0.00 -0.023 C ATOM 2 C LIG 1 -0.712 -1.656 -1.211 0.00 0.00 +0.048 C ATOM 3 C LIG 1 -0.310 -1.448 0.247 0.00 0.00 +0.102 C ATOM 4 N LIG 1 0.090 -0.062 0.478 0.00 0.00 -0.242 N ATOM 5 C LIG 1 1.180 0.454 -0.357 0.00 0.00 +0.123 C ATOM 6 C LIG 1 -0.449 0.656 1.551 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -1.362 0.252 2.269 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 1.159 -0.120 -1.745 0.00 0.00 -0.009 C ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 0.349 -2.515 -6.185 0.00 0.00 +0.068 A ATOM 10 C LIG 1 -0.803 -1.921 -5.668 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -0.817 -1.452 -4.355 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.321 -1.575 -3.558 0.00 0.00 -0.004 A ATOM 13 C LIG 1 1.473 -2.169 -4.074 0.00 0.00 +0.000 A ATOM 14 C LIG 1 1.487 -2.638 -5.388 0.00 0.00 +0.010 A BRANCH 9 15 ATOM 15 C LIG 1 0.364 -2.994 -7.531 0.00 0.00 +0.100 C ATOM 16 N LIG 1 0.377 -3.384 -8.624 0.00 0.00 -0.191 NA ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 6 17 ATOM 17 O LIG 1 0.158 1.872 1.726 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 -0.331 2.671 2.810 0.00 0.00 +0.138 C ATOM 19 C LIG 1 -1.810 2.967 2.568 0.00 0.00 +0.044 C ATOM 20 C LIG 1 0.480 3.965 2.829 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -0.136 1.895 4.112 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 6 17 TORSDOF 4 ENDMDL MODEL 5708 REMARK Name = DCSD006323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.806 -1.998 -2.079 0.00 0.00 -0.307 N ATOM 2 C LIG 1 2.588 -0.966 -2.770 0.00 0.00 +0.092 C ATOM 3 C LIG 1 2.957 0.154 -1.800 0.00 0.00 +0.039 C ATOM 4 C LIG 1 1.712 0.723 -1.117 0.00 0.00 +0.077 C ATOM 5 C LIG 1 0.925 -0.398 -0.435 0.00 0.00 +0.039 C ATOM 6 C LIG 1 0.589 -1.527 -1.410 0.00 0.00 +0.092 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 1.058 -5.475 -2.995 0.00 0.00 -0.002 A ATOM 8 C LIG 1 2.342 -6.018 -3.032 0.00 0.00 -0.003 A ATOM 9 C LIG 1 3.447 -5.215 -2.748 0.00 0.00 -0.002 A ATOM 10 C LIG 1 3.267 -3.869 -2.429 0.00 0.00 +0.014 A ATOM 11 C LIG 1 1.983 -3.326 -2.392 0.00 0.00 +0.048 A ATOM 12 C LIG 1 0.878 -4.130 -2.675 0.00 0.00 +0.014 A BRANCH 8 13 ATOM 13 C LIG 1 2.535 -7.457 -3.373 0.00 0.00 +0.136 C BRANCH 13 14 ATOM 14 N LIG 1 2.180 -8.331 -2.284 0.00 0.00 -0.126 NA ATOM 15 H LIG 1 1.373 -8.111 -1.725 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 2.610 -9.239 -2.225 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 1 11 BRANCH 4 17 ATOM 17 N LIG 1 2.068 1.747 -0.166 0.00 0.00 -0.215 NA ATOM 18 H LIG 1 2.844 2.287 -0.542 0.00 0.00 +0.000 HD BRANCH 17 19 ATOM 19 C LIG 1 0.939 2.626 0.087 0.00 0.00 +0.115 C BRANCH 19 20 ATOM 20 C LIG 1 1.279 3.706 1.073 0.00 0.00 -0.005 A ATOM 21 C LIG 1 1.791 4.924 0.625 0.00 0.00 -0.001 A ATOM 22 C LIG 1 2.106 5.928 1.541 0.00 0.00 +0.029 A ATOM 23 C LIG 1 1.909 5.714 2.905 0.00 0.00 +0.140 A ATOM 24 F LIG 1 2.209 6.679 3.784 0.00 0.00 -0.204 F ATOM 25 C LIG 1 1.397 4.497 3.353 0.00 0.00 +0.029 A ATOM 26 C LIG 1 1.081 3.493 2.438 0.00 0.00 -0.001 A ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 4 17 TORSDOF 6 ENDMDL MODEL 5709 REMARK Name = DCSD006324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.349 -2.077 2.962 0.00 0.00 +0.250 A ATOM 2 N LIG 1 6.474 -3.435 2.954 0.00 0.00 -0.110 N ATOM 3 H LIG 1 5.759 -4.123 2.758 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 7.712 -3.867 3.248 0.00 0.00 -0.143 NA ATOM 5 C LIG 1 8.390 -2.734 3.449 0.00 0.00 +0.132 A ATOM 6 C LIG 1 7.591 -1.586 3.284 0.00 0.00 +0.132 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 7.965 -0.176 3.416 0.00 0.00 +0.266 A ATOM 8 O LIG 1 9.222 0.230 3.733 0.00 0.00 -0.332 OA ATOM 9 N LIG 1 9.183 1.629 3.760 0.00 0.00 -0.054 NA ATOM 10 C LIG 1 7.909 1.892 3.456 0.00 0.00 +0.221 A ATOM 11 N LIG 1 7.115 0.804 3.234 0.00 0.00 -0.185 NA BRANCH 10 12 ATOM 12 C LIG 1 7.397 3.229 3.364 0.00 0.00 +0.120 A ATOM 13 N LIG 1 8.289 4.215 3.608 0.00 0.00 -0.241 NA ATOM 14 C LIG 1 7.821 5.481 3.525 0.00 0.00 +0.099 A ATOM 15 C LIG 1 6.511 5.805 3.211 0.00 0.00 +0.021 A ATOM 16 C LIG 1 5.623 4.763 2.967 0.00 0.00 +0.003 A ATOM 17 C LIG 1 6.067 3.447 3.043 0.00 0.00 +0.022 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 1 18 ATOM 18 O LIG 1 5.150 -1.474 2.682 0.00 0.00 -0.454 OA BRANCH 18 19 ATOM 19 C LIG 1 4.055 -2.332 2.387 0.00 0.00 +0.236 C BRANCH 19 22 ATOM 20 C LIG 1 1.307 -0.613 0.441 0.00 0.00 -0.000 A ATOM 21 C LIG 1 2.431 -1.382 0.744 0.00 0.00 +0.002 A ATOM 22 C LIG 1 2.853 -1.509 2.067 0.00 0.00 +0.049 A ATOM 23 C LIG 1 2.152 -0.867 3.088 0.00 0.00 +0.140 A ATOM 24 F LIG 1 2.550 -0.984 4.362 0.00 0.00 -0.204 F ATOM 25 C LIG 1 1.028 -0.098 2.785 0.00 0.00 +0.029 A ATOM 26 C LIG 1 0.606 0.029 1.462 0.00 0.00 +0.002 A ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 5 ENDMDL MODEL 5710 REMARK Name = DCSD006325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.088 A ATOM 3 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.234 NA ATOM 4 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.144 A ATOM 5 CL LIG 1 -6.374 2.793 -1.470 0.00 0.00 -0.061 Cl ATOM 6 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.106 A ATOM 7 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.294 A ATOM 8 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.090 A ATOM 9 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.044 A ATOM 10 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.139 A ATOM 11 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.038 A ENDROOT BRANCH 7 12 ATOM 12 N LIG 1 -2.106 5.596 -1.533 0.00 0.00 +0.081 N ATOM 13 O LIG 1 -1.706 5.897 -2.681 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -1.990 6.372 -0.557 0.00 0.00 -0.576 OA ENDBRANCH 7 12 BRANCH 10 15 ATOM 15 O LIG 1 1.479 2.154 -0.286 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 2.140 0.942 0.073 0.00 0.00 +0.253 C ENDBRANCH 10 15 TORSDOF 2 ENDMDL MODEL 5711 REMARK Name = DCSD006326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.157 3.039 -0.427 0.00 0.00 +0.022 C ATOM 2 C LIG 1 0.695 1.854 -0.906 0.00 0.00 +0.085 C ATOM 3 N LIG 1 0.282 0.637 -0.461 0.00 0.00 -0.255 N ATOM 4 C LIG 1 0.909 -0.549 -0.993 0.00 0.00 +0.271 C ATOM 5 O LIG 1 1.736 -0.460 -1.892 0.00 0.00 -0.266 OA ATOM 6 C LIG 1 0.541 -1.835 -0.318 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -0.663 -1.741 0.556 0.00 0.00 +0.148 C ATOM 8 CL LIG 1 -1.345 -3.218 1.107 0.00 0.00 -0.061 Cl ATOM 9 N LIG 1 -1.221 -0.644 0.930 0.00 0.00 -0.213 NA ATOM 10 C LIG 1 -0.705 0.575 0.477 0.00 0.00 +0.185 C ATOM 11 C LIG 1 -1.271 1.753 0.983 0.00 0.00 +0.173 C ATOM 12 C LIG 1 -0.836 2.988 0.532 0.00 0.00 +0.042 C ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 0.415 -2.941 -1.322 0.00 0.00 +0.241 C ATOM 14 O LIG 1 -0.017 -2.777 -2.458 0.00 0.00 -0.283 OA ENDBRANCH 6 13 BRANCH 11 15 ATOM 15 O LIG 1 -2.262 1.702 1.919 0.00 0.00 -0.468 OA ATOM 16 C LIG 1 -1.860 1.700 3.287 0.00 0.00 +0.253 C ENDBRANCH 11 15 TORSDOF 2 ENDMDL MODEL 5712 REMARK Name = DCSD006327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.083 A ATOM 2 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.245 NA ATOM 3 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.083 A ATOM 4 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.092 A ATOM 6 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.040 A ATOM 7 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.139 A ATOM 8 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.038 A ATOM 9 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.022 A ATOM 10 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.037 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -6.986 3.558 -0.645 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -6.106 2.831 -1.446 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -6.602 1.934 -2.392 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -7.979 1.765 -2.537 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -8.859 2.493 -1.736 0.00 0.00 +0.076 A ATOM 16 C LIG 1 -8.363 3.389 -0.790 0.00 0.00 +0.006 A BRANCH 15 17 ATOM 17 C LIG 1 -10.295 2.316 -1.888 0.00 0.00 +0.341 C ATOM 18 O LIG 1 -11.148 2.918 -1.222 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 O LIG 1 -10.590 1.401 -2.861 0.00 0.00 -0.441 OA ATOM 20 C LIG 1 -11.976 1.140 -3.106 0.00 0.00 +0.256 C ENDBRANCH 17 19 ENDBRANCH 15 17 ENDBRANCH 1 12 BRANCH 5 21 ATOM 21 N LIG 1 -2.099 5.582 -1.530 0.00 0.00 -0.128 N ATOM 22 H LIG 1 -1.106 5.649 -1.462 0.00 0.00 +0.000 HD ATOM 23 H LIG 1 -2.659 6.352 -1.827 0.00 0.00 +0.000 HD ENDBRANCH 5 21 BRANCH 7 24 ATOM 24 O LIG 1 1.479 2.154 -0.286 0.00 0.00 -0.471 OA ATOM 25 C LIG 1 2.140 0.942 0.074 0.00 0.00 +0.253 C ENDBRANCH 7 24 TORSDOF 5 ENDMDL MODEL 5713 REMARK Name = DCSD006328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.083 A ATOM 2 N LIG 1 -4.024 1.929 -0.806 0.00 0.00 -0.245 NA ATOM 3 C LIG 1 -2.691 2.019 -0.639 0.00 0.00 +0.083 A ATOM 4 C LIG 1 -1.977 3.193 -0.958 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -2.696 4.285 -1.463 0.00 0.00 +0.092 A ATOM 6 C LIG 1 -0.586 3.251 -0.771 0.00 0.00 +0.040 A ATOM 7 C LIG 1 0.104 2.152 -0.268 0.00 0.00 +0.139 A ATOM 8 C LIG 1 -0.593 0.992 0.049 0.00 0.00 +0.038 A ATOM 9 C LIG 1 -1.976 0.934 -0.137 0.00 0.00 +0.022 A ATOM 10 C LIG 1 -4.070 4.196 -1.637 0.00 0.00 +0.037 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -6.695 2.956 -2.704 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -6.106 2.831 -1.446 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -6.893 2.536 -0.333 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -8.270 2.367 -0.478 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -8.859 2.493 -1.736 0.00 0.00 +0.076 A ATOM 16 C LIG 1 -8.072 2.787 -2.849 0.00 0.00 +0.006 A BRANCH 15 17 ATOM 17 C LIG 1 -10.295 2.316 -1.888 0.00 0.00 +0.341 C ATOM 18 O LIG 1 -10.902 2.409 -2.963 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 O LIG 1 -10.896 2.033 -0.692 0.00 0.00 -0.443 OA BRANCH 19 20 ATOM 20 C LIG 1 -12.314 1.836 -0.711 0.00 0.00 +0.241 C BRANCH 20 21 ATOM 21 C LIG 1 -12.791 1.535 0.697 0.00 0.00 +0.190 C BRANCH 21 22 ATOM 22 O LIG 1 -12.160 0.346 1.157 0.00 0.00 -0.347 OA ATOM 23 C LIG 1 -12.554 0.027 2.484 0.00 0.00 +0.174 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 15 17 ENDBRANCH 1 12 BRANCH 5 24 ATOM 24 N LIG 1 -2.059 5.500 -1.809 0.00 0.00 -0.128 N ATOM 25 H LIG 1 -1.067 5.564 -1.734 0.00 0.00 +0.000 HD ATOM 26 H LIG 1 -2.604 6.234 -2.209 0.00 0.00 +0.000 HD ENDBRANCH 5 24 BRANCH 7 27 ATOM 27 O LIG 1 1.450 2.212 -0.087 0.00 0.00 -0.471 OA ATOM 28 C LIG 1 2.090 1.046 0.432 0.00 0.00 +0.253 C ENDBRANCH 7 27 TORSDOF 8 ENDMDL MODEL 5714 REMARK Name = DCSD006329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.329 0.041 4.623 0.00 0.00 +0.100 A ATOM 2 N LIG 1 2.211 0.337 3.935 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 2.132 -0.082 2.659 0.00 0.00 +0.102 A ATOM 4 C LIG 1 3.189 -0.804 2.075 0.00 0.00 +0.099 A ATOM 5 N LIG 1 4.297 -1.090 2.780 0.00 0.00 -0.241 NA ATOM 6 C LIG 1 3.072 -1.222 0.751 0.00 0.00 +0.024 A ATOM 7 C LIG 1 1.934 -0.939 -0.002 0.00 0.00 +0.038 A ATOM 8 C LIG 1 0.892 -0.227 0.575 0.00 0.00 +0.140 A ATOM 9 C LIG 1 0.999 0.196 1.899 0.00 0.00 +0.058 A ATOM 10 C LIG 1 4.357 -0.662 4.054 0.00 0.00 +0.118 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 3.512 -0.406 7.030 0.00 0.00 +0.002 A ATOM 12 C LIG 1 3.375 0.507 5.985 0.00 0.00 +0.019 A ATOM 13 C LIG 1 3.283 1.872 6.259 0.00 0.00 +0.002 A ATOM 14 C LIG 1 3.328 2.323 7.578 0.00 0.00 +0.006 A ATOM 15 C LIG 1 3.465 1.410 8.623 0.00 0.00 +0.076 A ATOM 16 C LIG 1 3.557 0.045 8.350 0.00 0.00 +0.006 A BRANCH 15 17 ATOM 17 C LIG 1 3.512 1.880 9.998 0.00 0.00 +0.341 C ATOM 18 O LIG 1 3.631 1.144 10.987 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 O LIG 1 3.409 3.243 10.068 0.00 0.00 -0.441 OA ATOM 20 C LIG 1 3.444 3.829 11.374 0.00 0.00 +0.256 C ENDBRANCH 17 19 ENDBRANCH 15 17 ENDBRANCH 1 12 BRANCH 8 21 ATOM 21 O LIG 1 -0.225 0.057 -0.146 0.00 0.00 -0.471 OA ATOM 22 C LIG 1 -0.265 -0.407 -1.495 0.00 0.00 +0.253 C ENDBRANCH 8 21 TORSDOF 4 ENDMDL MODEL 5715 REMARK Name = DCSD006330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.083 A ATOM 3 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.228 NA ATOM 4 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.208 A ATOM 5 CL LIG 1 -6.375 2.748 -1.464 0.00 0.00 -0.055 Cl ATOM 6 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.318 A ATOM 7 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.079 A ATOM 8 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.039 A ATOM 10 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.139 A ATOM 11 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.038 A ENDROOT BRANCH 6 12 ATOM 12 N LIG 1 -4.831 5.395 -1.852 0.00 0.00 +0.083 N ATOM 13 O LIG 1 -5.289 6.129 -0.943 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -5.006 5.653 -3.067 0.00 0.00 -0.576 OA ENDBRANCH 6 12 BRANCH 10 15 ATOM 15 O LIG 1 1.478 2.155 -0.286 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 2.141 0.943 0.074 0.00 0.00 +0.253 C ENDBRANCH 10 15 TORSDOF 2 ENDMDL MODEL 5716 REMARK Name = DCSD006332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 4.606 2.007 0.615 0.00 0.00 +0.077 S ATOM 2 O LIG 1 5.952 2.536 0.602 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 3.514 2.727 -0.003 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 10 ATOM 4 C LIG 1 1.023 -1.890 0.024 0.00 0.00 -0.000 A ATOM 5 C LIG 1 2.261 -2.526 0.021 0.00 0.00 -0.003 A ATOM 6 C LIG 1 3.451 -1.779 0.017 0.00 0.00 -0.007 A ATOM 7 C LIG 1 4.762 -2.523 0.010 0.00 0.00 +0.029 C ATOM 8 C LIG 1 5.904 -1.649 -0.486 0.00 0.00 +0.028 C ATOM 9 C LIG 1 5.907 -0.330 0.267 0.00 0.00 +0.116 C ATOM 10 N LIG 1 4.635 0.405 0.002 0.00 0.00 -0.191 N ATOM 11 C LIG 1 3.397 -0.370 0.073 0.00 0.00 +0.065 A ATOM 12 C LIG 1 2.140 0.253 0.029 0.00 0.00 +0.016 A ATOM 13 C LIG 1 0.964 -0.501 0.019 0.00 0.00 +0.001 A ENDBRANCH 1 10 BRANCH 1 14 ATOM 14 C LIG 1 4.163 1.685 2.292 0.00 0.00 +0.125 A ATOM 15 C LIG 1 5.074 1.067 3.149 0.00 0.00 +0.020 A ATOM 16 C LIG 1 4.723 0.813 4.475 0.00 0.00 +0.008 A ATOM 17 C LIG 1 3.461 1.176 4.944 0.00 0.00 +0.080 A ATOM 18 C LIG 1 2.549 1.794 4.087 0.00 0.00 +0.008 A ATOM 19 C LIG 1 2.900 2.048 2.761 0.00 0.00 +0.020 A BRANCH 17 20 ATOM 20 C LIG 1 3.091 0.908 6.343 0.00 0.00 +0.388 C ATOM 21 O LIG 1 1.919 1.252 6.751 0.00 0.00 -0.241 OA ATOM 22 O LIG 1 3.951 0.336 7.113 0.00 0.00 -0.241 OA ENDBRANCH 17 20 ENDBRANCH 1 14 TORSDOF 3 ENDMDL MODEL 5717 REMARK Name = DCSD006333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.033 2.182 -0.916 0.00 0.00 +0.263 A ATOM 2 N LIG 1 -4.344 1.968 -1.306 0.00 0.00 -0.125 N ATOM 3 H LIG 1 -5.154 1.821 -0.717 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 -4.408 1.980 -2.717 0.00 0.00 -0.217 N ATOM 5 C LIG 1 -3.162 2.198 -3.206 0.00 0.00 +0.136 A ATOM 6 S LIG 1 -3.174 2.224 -4.959 0.00 0.00 -0.064 S ATOM 7 C LIG 1 -4.920 1.930 -4.899 0.00 0.00 +0.058 A ATOM 8 C LIG 1 -5.420 1.824 -3.607 0.00 0.00 +0.108 A ATOM 9 C LIG 1 -2.253 2.333 -2.081 0.00 0.00 +0.203 A ENDROOT BRANCH 9 10 ATOM 10 S LIG 1 -0.577 2.619 -2.157 0.00 0.00 +0.100 S ATOM 11 O LIG 1 -0.042 2.156 -3.446 0.00 0.00 -0.150 OA ATOM 12 O LIG 1 0.072 2.133 -0.930 0.00 0.00 -0.150 OA BRANCH 10 13 ATOM 13 N LIG 1 -0.494 4.334 -2.146 0.00 0.00 +0.039 NA ATOM 14 H LIG 1 -0.236 4.816 -3.016 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -0.156 4.802 -1.296 0.00 0.00 +0.000 HD ENDBRANCH 10 13 ENDBRANCH 9 10 BRANCH 1 16 ATOM 16 O LIG 1 -2.710 2.213 0.368 0.00 0.00 -0.458 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.757 2.021 1.343 0.00 0.00 +0.212 C BRANCH 17 18 ATOM 18 C LIG 1 -3.170 2.083 2.750 0.00 0.00 +0.074 C BRANCH 18 20 ATOM 19 C LIG 1 -1.194 3.630 2.782 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -2.543 3.412 3.062 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -3.311 4.428 3.631 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -2.730 5.662 3.920 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -1.381 5.881 3.641 0.00 0.00 +0.071 A ATOM 24 C LIG 1 -0.613 4.865 3.072 0.00 0.00 +0.004 A BRANCH 23 25 ATOM 25 C LIG 1 -0.759 7.200 3.952 0.00 0.00 +0.419 C ATOM 26 F LIG 1 -0.828 7.513 5.279 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -1.342 8.248 3.297 0.00 0.00 -0.166 F ATOM 28 F LIG 1 0.566 7.271 3.627 0.00 0.00 -0.166 F ENDBRANCH 23 25 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 5718 REMARK Name = DCSD006334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.341 -4.937 -2.039 0.00 0.00 +0.117 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.208 -5.621 -2.599 0.00 0.00 -0.064 NA ATOM 3 H LIG 1 2.228 -5.748 -3.635 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 S LIG 1 1.518 -6.964 -1.745 0.00 0.00 +0.146 S ATOM 5 O LIG 1 0.642 -7.684 -2.649 0.00 0.00 -0.137 OA ATOM 6 O LIG 1 1.032 -6.509 -0.456 0.00 0.00 -0.137 OA BRANCH 4 7 ATOM 7 N LIG 1 2.927 -7.907 -1.482 0.00 0.00 +0.053 NA ATOM 8 H LIG 1 3.212 -8.015 -0.499 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 2.951 -8.814 -1.966 0.00 0.00 +0.000 HD ENDBRANCH 4 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 3.374 -3.462 -2.415 0.00 0.00 +0.021 C BRANCH 10 14 ATOM 11 C LIG 1 0.899 -0.523 -0.343 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.987 -0.452 -1.865 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.175 -1.247 -2.399 0.00 0.00 +0.000 C ATOM 14 C LIG 1 2.148 -2.702 -1.912 0.00 0.00 +0.002 C ATOM 15 C LIG 1 2.062 -2.765 -0.381 0.00 0.00 +0.000 C ATOM 16 C LIG 1 0.874 -1.967 0.150 0.00 0.00 +0.000 C ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 5719 REMARK Name = DCSD006335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.911 -1.117 -0.059 0.00 0.00 +0.137 A ATOM 2 C LIG 1 -0.528 -1.468 0.077 0.00 0.00 +0.282 A ATOM 3 O LIG 1 -1.103 -2.531 0.153 0.00 0.00 -0.265 OA ATOM 4 N LIG 1 -1.323 -0.115 0.103 0.00 0.00 -0.227 N ATOM 5 N LIG 1 -0.449 0.762 0.006 0.00 0.00 -0.238 N ATOM 6 C LIG 1 -0.466 2.148 -0.015 0.00 0.00 +0.106 A ATOM 7 C LIG 1 0.773 2.671 -0.114 0.00 0.00 +0.058 A ATOM 8 S LIG 1 2.075 1.451 -0.187 0.00 0.00 -0.066 S ATOM 9 C LIG 1 0.839 0.225 -0.087 0.00 0.00 +0.120 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 3.903 -2.921 -0.206 0.00 0.00 +0.221 A ATOM 11 N LIG 1 3.092 -3.981 -0.128 0.00 0.00 -0.054 NA ATOM 12 O LIG 1 1.823 -3.392 -0.061 0.00 0.00 -0.332 OA ATOM 13 C LIG 1 2.029 -2.049 -0.107 0.00 0.00 +0.267 A ATOM 14 N LIG 1 3.288 -1.703 -0.197 0.00 0.00 -0.185 NA BRANCH 10 17 ATOM 15 C LIG 1 7.501 -2.089 -0.456 0.00 0.00 +0.003 A ATOM 16 C LIG 1 6.125 -1.913 -0.372 0.00 0.00 +0.022 A ATOM 17 C LIG 1 5.329 -3.044 -0.294 0.00 0.00 +0.120 A ATOM 18 N LIG 1 5.809 -4.308 -0.293 0.00 0.00 -0.241 NA ATOM 19 C LIG 1 7.152 -4.441 -0.375 0.00 0.00 +0.099 A ATOM 20 C LIG 1 8.033 -3.374 -0.458 0.00 0.00 +0.021 A ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 4 21 ATOM 21 C LIG 1 -2.758 0.022 0.229 0.00 0.00 +0.157 C BRANCH 21 22 ATOM 22 C LIG 1 -3.110 0.157 1.680 0.00 0.00 +0.021 A ATOM 23 C LIG 1 -3.082 -0.939 2.528 0.00 0.00 +0.097 A ATOM 24 N LIG 1 -3.387 -0.886 3.844 0.00 0.00 -0.243 NA ATOM 25 C LIG 1 -3.738 0.325 4.331 0.00 0.00 +0.099 A ATOM 26 C LIG 1 -3.797 1.480 3.567 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -3.476 1.386 2.218 0.00 0.00 +0.001 A ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 4 ENDMDL MODEL 5720 REMARK Name = DCSD006336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.243 -6.394 3.424 0.00 0.00 +0.151 S ATOM 2 O LIG 1 0.937 -5.776 4.700 0.00 0.00 -0.137 OA ATOM 3 O LIG 1 2.111 -7.553 3.331 0.00 0.00 -0.137 OA ENDROOT BRANCH 1 9 ATOM 4 C LIG 1 1.369 -1.289 -1.047 0.00 0.00 -0.000 A ATOM 5 C LIG 1 2.085 -2.484 -1.009 0.00 0.00 -0.004 A ATOM 6 C LIG 1 1.998 -3.328 0.106 0.00 0.00 -0.023 A ATOM 7 C LIG 1 2.757 -4.623 0.139 0.00 0.00 +0.045 C ATOM 8 C LIG 1 1.976 -5.661 0.930 0.00 0.00 +0.102 C ATOM 9 N LIG 1 1.794 -5.186 2.330 0.00 0.00 -0.136 NA ATOM 10 C LIG 1 1.144 -3.828 2.455 0.00 0.00 +0.136 C ATOM 11 C LIG 1 1.214 -2.954 1.210 0.00 0.00 -0.007 A ATOM 12 C LIG 1 0.486 -1.754 1.151 0.00 0.00 -0.003 A ATOM 13 C LIG 1 0.564 -0.928 0.030 0.00 0.00 -0.000 A BRANCH 10 14 ATOM 14 C LIG 1 1.813 -3.101 3.629 0.00 0.00 +0.204 C BRANCH 14 15 ATOM 15 O LIG 1 3.164 -2.862 3.291 0.00 0.00 -0.218 OA ATOM 16 H LIG 1 3.573 -2.402 4.045 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 1 9 BRANCH 1 17 ATOM 17 N LIG 1 -0.264 -6.907 2.797 0.00 0.00 +0.142 N ATOM 18 H LIG 1 -0.128 -7.254 1.838 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 -0.904 -6.102 2.761 0.00 0.00 +0.000 HD BRANCH 17 20 ATOM 20 O LIG 1 -0.814 -7.934 3.618 0.00 0.00 -0.292 OA BRANCH 20 21 ATOM 21 C LIG 1 -2.013 -8.345 3.110 0.00 0.00 +0.533 C ATOM 22 O LIG 1 -2.559 -7.914 2.102 0.00 0.00 -0.201 OA BRANCH 21 23 ATOM 23 O LIG 1 -2.499 -9.324 3.924 0.00 0.00 -0.424 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.762 -9.877 3.540 0.00 0.00 +0.140 C ATOM 25 C LIG 1 -4.804 -8.759 3.542 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -4.124 -10.950 4.564 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -3.622 -10.489 2.147 0.00 0.00 +0.044 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 TORSDOF 8 ENDMDL MODEL 5721 REMARK Name = DCSD006337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.066 5.194 -1.659 0.00 0.00 +0.117 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.018 4.570 -2.420 0.00 0.00 -0.064 NA ATOM 3 H LIG 1 1.152 4.338 -1.884 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 S LIG 1 1.713 5.100 -4.043 0.00 0.00 +0.146 S ATOM 5 O LIG 1 0.424 4.584 -4.462 0.00 0.00 -0.137 OA ATOM 6 O LIG 1 2.897 4.869 -4.850 0.00 0.00 -0.137 OA BRANCH 4 7 ATOM 7 N LIG 1 1.567 6.790 -3.781 0.00 0.00 +0.053 NA ATOM 8 H LIG 1 0.761 7.083 -3.213 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 2.422 7.267 -3.465 0.00 0.00 +0.000 HD ENDBRANCH 4 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 3.683 4.249 -0.632 0.00 0.00 +0.021 C BRANCH 10 11 ATOM 11 C LIG 1 4.283 2.994 -1.274 0.00 0.00 +0.002 C BRANCH 11 12 ATOM 12 C LIG 1 4.856 2.003 -0.256 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 5.545 0.766 -0.839 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 6.153 -0.152 0.224 0.00 0.00 +0.000 C BRANCH 14 16 ATOM 15 C LIG 1 7.379 -2.314 0.640 0.00 0.00 +0.000 C ATOM 16 C LIG 1 6.744 -1.413 -0.407 0.00 0.00 +0.000 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 9 ENDMDL MODEL 5722 REMARK Name = DCSD006338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.405 3.845 -3.800 0.00 0.00 +0.117 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 6.744 4.336 -3.624 0.00 0.00 -0.065 NA ATOM 3 H LIG 1 6.883 4.980 -2.813 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 S LIG 1 7.690 4.755 -5.018 0.00 0.00 +0.130 S ATOM 5 O LIG 1 9.076 4.867 -4.604 0.00 0.00 -0.139 OA ATOM 6 O LIG 1 7.329 3.883 -6.120 0.00 0.00 -0.139 OA BRANCH 4 7 ATOM 7 N LIG 1 7.101 6.334 -5.344 0.00 0.00 -0.064 NA ATOM 8 H LIG 1 6.294 6.394 -5.979 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 7.048 7.304 -4.233 0.00 0.00 +0.138 C ENDBRANCH 4 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 4.727 3.509 -2.474 0.00 0.00 +0.021 C BRANCH 10 11 ATOM 11 C LIG 1 5.467 2.414 -1.698 0.00 0.00 +0.002 C BRANCH 11 12 ATOM 12 C LIG 1 4.771 2.019 -0.391 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 5.504 0.988 0.473 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 4.793 0.682 1.792 0.00 0.00 +0.000 C BRANCH 14 16 ATOM 15 C LIG 1 4.835 -0.703 3.898 0.00 0.00 +0.000 C ATOM 16 C LIG 1 5.518 -0.417 2.570 0.00 0.00 +0.000 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 9 ENDMDL MODEL 5723 REMARK Name = DCSD006339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.473 -2.034 4.373 0.00 0.00 +0.021 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.112 -1.121 5.550 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 -1.833 -0.309 5.315 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -1.516 0.660 6.457 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 -0.231 1.464 6.230 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 0.154 2.436 7.350 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 1.473 3.168 7.095 0.00 0.00 +0.000 C BRANCH 7 9 ATOM 8 C LIG 1 3.145 4.811 8.023 0.00 0.00 +0.000 C ATOM 9 C LIG 1 1.852 4.055 8.282 0.00 0.00 +0.000 C ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 -4.774 -2.796 4.607 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 -4.711 -3.653 5.759 0.00 0.00 -0.067 NA ATOM 12 H LIG 1 -3.805 -4.154 5.899 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 S LIG 1 -6.107 -4.585 6.203 0.00 0.00 +0.116 S ATOM 14 O LIG 1 -6.042 -5.846 5.486 0.00 0.00 -0.140 OA ATOM 15 O LIG 1 -7.292 -3.754 6.098 0.00 0.00 -0.140 OA BRANCH 13 16 ATOM 16 N LIG 1 -5.789 -4.882 7.882 0.00 0.00 -0.141 NA ATOM 17 C LIG 1 -5.958 -3.705 8.778 0.00 0.00 +0.116 C ATOM 18 C LIG 1 -4.538 -5.624 8.200 0.00 0.00 +0.116 C ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 11 ENDMDL MODEL 5724 REMARK Name = DCSD006340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.254 -0.979 8.241 0.00 0.00 +0.021 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.143 -1.645 6.866 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 -0.402 -0.787 5.835 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -0.222 -1.485 4.485 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 0.509 -0.623 3.450 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 0.698 -1.258 2.069 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 1.383 -0.333 1.060 0.00 0.00 +0.000 C BRANCH 7 9 ATOM 8 C LIG 1 2.173 -0.082 -1.320 0.00 0.00 +0.000 C ATOM 9 C LIG 1 1.465 -0.984 -0.321 0.00 0.00 +0.000 C ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 -1.953 -1.871 9.264 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 -3.299 -2.198 8.881 0.00 0.00 -0.065 NA ATOM 12 H LIG 1 -3.843 -1.421 8.444 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 S LIG 1 -4.251 -3.226 9.905 0.00 0.00 +0.130 S ATOM 14 O LIG 1 -5.397 -3.686 9.143 0.00 0.00 -0.139 OA ATOM 15 O LIG 1 -3.382 -4.186 10.560 0.00 0.00 -0.139 OA BRANCH 13 16 ATOM 16 N LIG 1 -4.805 -2.095 11.072 0.00 0.00 -0.064 NA ATOM 17 H LIG 1 -4.207 -1.967 11.899 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 -5.421 -0.842 10.593 0.00 0.00 +0.138 C ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 11 ENDMDL MODEL 5725 REMARK Name = DCSD006341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.436 -4.887 -1.882 0.00 0.00 +0.117 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.304 -5.674 -2.285 0.00 0.00 -0.067 NA ATOM 3 H LIG 1 2.255 -5.905 -3.303 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 S LIG 1 1.736 -6.942 -1.246 0.00 0.00 +0.116 S ATOM 5 O LIG 1 0.397 -7.301 -1.679 0.00 0.00 -0.140 OA ATOM 6 O LIG 1 1.972 -6.572 0.138 0.00 0.00 -0.140 OA BRANCH 4 7 ATOM 7 N LIG 1 2.821 -8.229 -1.665 0.00 0.00 -0.141 NA ATOM 8 C LIG 1 4.213 -8.074 -1.161 0.00 0.00 +0.116 C ATOM 9 C LIG 1 2.810 -8.669 -3.087 0.00 0.00 +0.116 C ENDBRANCH 4 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 3.374 -3.462 -2.415 0.00 0.00 +0.021 C BRANCH 10 14 ATOM 11 C LIG 1 0.900 -0.417 -0.502 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.885 -0.509 -2.025 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.074 -1.310 -2.552 0.00 0.00 +0.000 C ATOM 14 C LIG 1 2.148 -2.702 -1.912 0.00 0.00 +0.002 C ATOM 15 C LIG 1 2.165 -2.600 -0.381 0.00 0.00 +0.000 C ATOM 16 C LIG 1 0.976 -1.797 0.143 0.00 0.00 +0.000 C ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 5726 REMARK Name = DCSD006342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.034 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.139 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.073 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.142 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.882 -2.229 2.721 0.00 0.00 -0.472 OA ATOM 8 C LIG 1 3.757 -2.205 4.141 0.00 0.00 +0.253 C ENDBRANCH 3 7 BRANCH 5 9 ATOM 9 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA ATOM 10 C LIG 1 -0.269 0.018 4.037 0.00 0.00 +0.253 C ENDBRANCH 5 9 BRANCH 2 11 ATOM 11 C LIG 1 4.068 -2.239 -0.129 0.00 0.00 +0.144 C BRANCH 11 12 ATOM 12 N LIG 1 5.251 -1.419 -0.071 0.00 0.00 -0.209 N ATOM 13 H LIG 1 5.215 -0.561 0.471 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 6.440 -1.732 -0.715 0.00 0.00 +0.199 A ATOM 15 S LIG 1 7.808 -0.703 -0.598 0.00 0.00 +0.051 S ATOM 16 N LIG 1 8.751 -1.691 -1.566 0.00 0.00 -0.184 NA ATOM 17 C LIG 1 7.971 -2.717 -1.906 0.00 0.00 +0.208 A ATOM 18 N LIG 1 6.664 -2.794 -1.457 0.00 0.00 -0.200 NA ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 2 11 TORSDOF 5 ENDMDL MODEL 5727 REMARK Name = DCSD006343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.647 -3.280 -1.031 0.00 0.00 -0.163 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.905 -4.418 -0.467 0.00 0.00 +0.201 A ATOM 3 S LIG 1 1.313 -4.847 -0.944 0.00 0.00 +0.051 S ATOM 4 N LIG 1 1.245 -6.144 0.112 0.00 0.00 -0.184 NA ATOM 5 C LIG 1 2.418 -6.159 0.744 0.00 0.00 +0.208 A ATOM 6 N LIG 1 3.390 -5.215 0.460 0.00 0.00 -0.200 NA ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 S LIG 1 4.699 -3.719 -2.364 0.00 0.00 +0.078 S ATOM 8 O LIG 1 4.247 -4.934 -3.015 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 4.938 -2.531 -3.164 0.00 0.00 -0.150 OA BRANCH 7 13 ATOM 10 C LIG 1 8.624 -4.716 -0.263 0.00 0.00 +0.000 A ATOM 11 C LIG 1 8.373 -3.412 -0.689 0.00 0.00 +0.001 A ATOM 12 C LIG 1 7.173 -3.107 -1.330 0.00 0.00 +0.020 A ATOM 13 C LIG 1 6.224 -4.106 -1.546 0.00 0.00 +0.126 A ATOM 14 C LIG 1 6.475 -5.410 -1.120 0.00 0.00 +0.020 A ATOM 15 C LIG 1 7.675 -5.715 -0.479 0.00 0.00 +0.001 A ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 1 16 ATOM 16 C LIG 1 4.068 -2.239 -0.129 0.00 0.00 +0.147 C BRANCH 16 17 ATOM 17 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.034 A ATOM 18 C LIG 1 2.054 -0.743 -0.029 0.00 0.00 +0.139 A ATOM 19 C LIG 1 0.987 -0.184 0.675 0.00 0.00 +0.073 A ATOM 20 C LIG 1 0.787 -0.514 2.015 0.00 0.00 +0.142 A ATOM 21 C LIG 1 1.653 -1.403 2.652 0.00 0.00 +0.037 A ATOM 22 C LIG 1 2.720 -1.961 1.948 0.00 0.00 +0.004 A BRANCH 18 23 ATOM 23 O LIG 1 2.236 -0.410 -1.337 0.00 0.00 -0.472 OA ATOM 24 C LIG 1 1.304 0.506 -1.909 0.00 0.00 +0.253 C ENDBRANCH 18 23 BRANCH 20 25 ATOM 25 O LIG 1 -0.254 0.031 2.703 0.00 0.00 -0.471 OA ATOM 26 C LIG 1 -1.101 0.932 1.991 0.00 0.00 +0.253 C ENDBRANCH 20 25 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 5728 REMARK Name = DCSD006344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.105 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.206 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.285 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.092 A ATOM 6 BR LIG 1 3.230 -0.146 3.822 0.00 0.00 -0.044 Br ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.016 A ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 -0.639 1.175 -2.736 0.00 0.00 +0.041 A ATOM 9 C LIG 1 -1.060 -0.084 -2.361 0.00 0.00 +0.102 A ATOM 10 N LIG 1 -0.795 -0.636 -1.159 0.00 0.00 -0.225 NA ATOM 11 C LIG 1 -0.076 0.138 -0.324 0.00 0.00 +0.164 A ATOM 12 N LIG 1 0.391 1.377 -0.570 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 0.091 1.867 -1.790 0.00 0.00 +0.102 A ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 O LIG 1 0.942 -2.091 4.646 0.00 0.00 -0.265 OA ATOM 15 H LIG 1 0.209 -2.685 4.860 0.00 0.00 +0.000 HD ENDBRANCH 4 14 TORSDOF 2 ENDMDL MODEL 5729 REMARK Name = DCSD006345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.990 -1.818 0.822 0.00 0.00 +0.178 C ATOM 2 O LIG 1 4.074 -2.304 1.133 0.00 0.00 -0.291 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 3.065 0.511 1.616 0.00 0.00 +0.004 C ATOM 4 C LIG 1 2.820 -0.348 0.616 0.00 0.00 +0.038 C BRANCH 3 6 ATOM 5 C LIG 1 4.718 0.572 3.482 0.00 0.00 +0.003 A ATOM 6 C LIG 1 3.509 0.118 2.965 0.00 0.00 +0.019 A ATOM 7 C LIG 1 2.736 -0.713 3.759 0.00 0.00 +0.098 A ATOM 8 N LIG 1 3.084 -1.109 5.004 0.00 0.00 -0.248 NA ATOM 9 C LIG 1 4.265 -0.648 5.472 0.00 0.00 +0.059 A ATOM 10 C LIG 1 4.655 -1.082 6.846 0.00 0.00 +0.052 C ATOM 11 C LIG 1 5.110 0.186 4.758 0.00 0.00 +0.015 A ENDBRANCH 3 6 ENDBRANCH 1 4 BRANCH 1 12 ATOM 12 C LIG 1 1.733 -2.654 0.610 0.00 0.00 +0.130 C BRANCH 12 13 ATOM 13 C LIG 1 1.952 -4.162 0.781 0.00 0.00 +0.243 C BRANCH 13 14 ATOM 14 O LIG 1 2.440 -4.460 2.091 0.00 0.00 -0.330 OA BRANCH 14 15 ATOM 15 C LIG 1 1.419 -4.484 3.080 0.00 0.00 +0.145 C ATOM 16 C LIG 1 2.040 -4.806 4.422 0.00 0.00 +0.035 C ENDBRANCH 14 15 ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 O LIG 1 2.866 -4.589 -0.240 0.00 0.00 -0.330 OA BRANCH 17 18 ATOM 18 C LIG 1 2.798 -5.989 -0.476 0.00 0.00 +0.145 C ATOM 19 C LIG 1 3.789 -6.354 -1.560 0.00 0.00 +0.035 C ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 8 ENDMDL MODEL 5730 REMARK Name = DCSD006346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.850 -0.278 3.629 0.00 0.00 +0.021 A ATOM 2 C LIG 1 3.113 -0.831 4.872 0.00 0.00 +0.102 A ATOM 3 N LIG 1 4.213 -0.552 5.607 0.00 0.00 -0.206 NA ATOM 4 C LIG 1 5.089 0.323 5.067 0.00 0.00 +0.285 A ATOM 5 C LIG 1 4.919 0.930 3.833 0.00 0.00 +0.092 A ATOM 6 BR LIG 1 6.177 2.148 3.123 0.00 0.00 -0.044 Br ATOM 7 C LIG 1 3.775 0.618 3.107 0.00 0.00 +0.013 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 0.464 -0.953 0.835 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -0.648 -1.286 1.590 0.00 0.00 +0.099 A ATOM 10 N LIG 1 -0.667 -1.304 2.942 0.00 0.00 -0.242 NA ATOM 11 C LIG 1 0.486 -0.971 3.563 0.00 0.00 +0.099 A ATOM 12 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.021 A ATOM 13 C LIG 1 1.632 -0.616 1.509 0.00 0.00 +0.003 A ENDBRANCH 1 12 BRANCH 4 14 ATOM 14 O LIG 1 6.199 0.596 5.823 0.00 0.00 -0.265 OA ATOM 15 H LIG 1 6.164 0.094 6.649 0.00 0.00 +0.000 HD ENDBRANCH 4 14 TORSDOF 2 ENDMDL MODEL 5731 REMARK Name = DCSD006347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.319 0.869 1.062 0.00 0.00 +0.020 A ATOM 2 C LIG 1 3.483 1.229 1.722 0.00 0.00 +0.102 A ATOM 3 N LIG 1 4.394 2.098 1.228 0.00 0.00 -0.206 NA ATOM 4 C LIG 1 4.122 2.629 0.015 0.00 0.00 +0.285 A ATOM 5 C LIG 1 2.988 2.333 -0.724 0.00 0.00 +0.092 A ATOM 6 BR LIG 1 2.655 3.103 -2.417 0.00 0.00 -0.044 Br ATOM 7 C LIG 1 2.074 1.436 -0.183 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 0.030 0.024 1.368 0.00 0.00 +0.021 A ATOM 9 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.005 A ATOM 10 C LIG 1 1.848 -1.066 2.505 0.00 0.00 +0.021 A ATOM 11 C LIG 1 0.917 -1.939 3.043 0.00 0.00 +0.099 A ATOM 12 N LIG 1 -0.410 -1.881 2.790 0.00 0.00 -0.242 NA ATOM 13 C LIG 1 -0.820 -0.899 1.956 0.00 0.00 +0.099 A ENDBRANCH 1 9 BRANCH 4 14 ATOM 14 O LIG 1 5.054 3.507 -0.472 0.00 0.00 -0.265 OA ATOM 15 H LIG 1 5.778 3.601 0.163 0.00 0.00 +0.000 HD ENDBRANCH 4 14 TORSDOF 2 ENDMDL MODEL 5732 REMARK Name = DCSD006348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.085 -3.119 2.109 0.00 0.00 +0.086 A ATOM 2 C LIG 1 4.945 -2.684 0.791 0.00 0.00 +0.306 A ATOM 3 C LIG 1 4.685 -3.605 -0.223 0.00 0.00 +0.138 A ATOM 4 C LIG 1 4.563 -4.961 0.080 0.00 0.00 +0.061 A ATOM 5 C LIG 1 4.703 -5.396 1.398 0.00 0.00 +0.147 A ATOM 6 C LIG 1 4.963 -4.475 2.413 0.00 0.00 +0.116 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 4.540 -3.206 -1.538 0.00 0.00 -0.287 N ATOM 8 C LIG 1 3.374 -3.462 -2.415 0.00 0.00 +0.124 C ATOM 9 N LIG 1 3.750 -2.947 -3.768 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 4.930 -2.451 -3.603 0.00 0.00 +0.119 C ATOM 11 C LIG 1 5.430 -2.609 -2.223 0.00 0.00 +0.102 C BRANCH 8 12 ATOM 12 C LIG 1 2.148 -2.702 -1.912 0.00 0.00 +0.057 C ATOM 13 C LIG 1 0.858 -3.346 -2.438 0.00 0.00 +0.007 C ATOM 14 C LIG 1 -0.381 -2.572 -1.992 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -0.297 -1.101 -2.386 0.00 0.00 +0.000 C ATOM 16 C LIG 1 0.984 -0.453 -1.869 0.00 0.00 +0.000 C ATOM 17 C LIG 1 2.224 -1.224 -2.315 0.00 0.00 +0.007 C ENDBRANCH 8 12 ENDBRANCH 3 7 BRANCH 2 18 ATOM 18 N LIG 1 5.075 -1.291 0.521 0.00 0.00 +0.082 N ATOM 19 O LIG 1 4.052 -0.570 0.564 0.00 0.00 +0.042 OA ATOM 20 O LIG 1 6.208 -0.833 0.249 0.00 0.00 -0.576 OA ENDBRANCH 2 18 BRANCH 5 21 ATOM 21 O LIG 1 4.582 -6.725 1.674 0.00 0.00 -0.471 OA ATOM 22 C LIG 1 3.277 -7.205 1.988 0.00 0.00 +0.253 C ENDBRANCH 5 21 BRANCH 6 23 ATOM 23 C LIG 1 5.113 -4.909 3.795 0.00 0.00 +0.344 C ATOM 24 O LIG 1 5.548 -6.016 4.135 0.00 0.00 -0.245 OA BRANCH 23 25 ATOM 25 O LIG 1 4.714 -3.939 4.671 0.00 0.00 -0.441 OA ATOM 26 C LIG 1 4.815 -4.247 6.065 0.00 0.00 +0.256 C ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 6 ENDMDL MODEL 5733 REMARK Name = DCSD006349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.447 1.073 0.830 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.888 1.027 -0.540 0.00 0.00 +0.055 A ATOM 3 C LIG 1 2.102 0.631 -1.548 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.710 0.215 -1.253 0.00 0.00 +0.101 A ATOM 5 N LIG 1 -0.073 -0.175 -2.216 0.00 0.00 -0.205 NA ATOM 6 C LIG 1 -1.373 -0.571 -1.987 0.00 0.00 +0.297 A ATOM 7 O LIG 1 -2.142 -0.947 -2.865 0.00 0.00 -0.264 OA ATOM 8 C LIG 1 -1.800 -0.515 -0.582 0.00 0.00 +0.143 A ATOM 9 N LIG 1 -0.952 -0.097 0.431 0.00 0.00 -0.288 N ATOM 10 C LIG 1 -1.859 -0.221 1.689 0.00 0.00 +0.124 A ATOM 11 N LIG 1 -3.045 -0.657 1.351 0.00 0.00 -0.229 NA ATOM 12 C LIG 1 -2.986 -0.829 -0.034 0.00 0.00 +0.123 A ATOM 13 C LIG 1 0.248 0.264 0.194 0.00 0.00 +0.083 A ATOM 14 C LIG 1 1.214 0.722 1.213 0.00 0.00 +0.019 A ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 4.255 1.427 -0.889 0.00 0.00 +0.249 C ATOM 16 O LIG 1 4.468 2.616 -1.159 0.00 0.00 -0.270 OA ATOM 17 N LIG 1 5.243 0.438 -0.881 0.00 0.00 -0.273 N ATOM 18 C LIG 1 4.947 -0.952 -0.557 0.00 0.00 +0.115 C ATOM 19 C LIG 1 6.639 0.729 -1.198 0.00 0.00 +0.115 C ENDBRANCH 2 15 BRANCH 10 20 ATOM 20 C LIG 1 -1.456 0.103 3.079 0.00 0.00 +0.057 C ATOM 21 C LIG 1 -2.179 -0.790 4.092 0.00 0.00 +0.008 C ATOM 22 C LIG 1 -1.716 1.579 3.392 0.00 0.00 +0.008 C ENDBRANCH 10 20 TORSDOF 2 ENDMDL MODEL 5734 REMARK Name = DCSD006350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.046 -2.229 -0.094 0.00 0.00 +0.000 C ATOM 2 C LIG 1 5.298 -1.736 0.089 0.00 0.00 +0.000 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 7 F LIG 1 -0.271 0.068 2.602 0.00 0.00 +0.000 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ENDBRANCH 1 3 BRANCH 2 10 ATOM 10 C LIG 1 6.564 -2.261 -0.602 0.00 0.00 +0.000 C ATOM 11 O LIG 1 7.183 -1.392 -1.281 0.00 0.00 -0.500 OA ATOM 12 O LIG 1 6.856 -3.471 -0.388 0.00 0.00 -0.500 OA ENDBRANCH 2 10 BRANCH 1 13 ATOM 13 C LIG 1 3.815 -3.311 -1.016 0.00 0.00 +0.000 C ATOM 14 N LIG 1 3.604 -4.181 -1.754 0.00 0.00 +0.000 NA ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 5735 REMARK Name = DCSD006351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.674 -0.328 1.300 0.00 0.00 -0.268 NA ATOM 2 C LIG 1 -0.107 -1.152 0.374 0.00 0.00 +0.088 C ATOM 3 C LIG 1 -0.026 -0.347 -0.938 0.00 0.00 +0.134 C ATOM 4 C LIG 1 -0.135 1.114 -0.414 0.00 0.00 +0.130 C ATOM 5 C LIG 1 0.228 1.048 1.079 0.00 0.00 +0.084 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.017 -0.740 -2.028 0.00 0.00 -0.011 A ATOM 7 C LIG 1 -1.929 -1.771 -1.802 0.00 0.00 -0.001 A ATOM 8 C LIG 1 -2.836 -2.131 -2.799 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -2.832 -1.459 -4.021 0.00 0.00 +0.140 A ATOM 10 F LIG 1 -3.705 -1.802 -4.977 0.00 0.00 -0.204 F ATOM 11 C LIG 1 -1.921 -0.427 -4.247 0.00 0.00 +0.029 A ATOM 12 C LIG 1 -1.013 -0.068 -3.250 0.00 0.00 -0.001 A ENDBRANCH 3 6 BRANCH 4 13 ATOM 13 C LIG 1 -1.510 1.710 -0.535 0.00 0.00 +0.319 C ATOM 14 O LIG 1 -1.754 2.757 -1.120 0.00 0.00 -0.250 OA BRANCH 13 15 ATOM 15 O LIG 1 -2.412 0.909 0.100 0.00 0.00 -0.444 OA ATOM 16 C LIG 1 -3.769 1.362 0.063 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 4 13 BRANCH 3 17 ATOM 17 C LIG 1 1.364 -0.556 -1.523 0.00 0.00 +0.322 C ATOM 18 O LIG 1 2.195 0.333 -1.648 0.00 0.00 -0.250 OA BRANCH 17 19 ATOM 19 O LIG 1 1.518 -1.864 -1.874 0.00 0.00 -0.444 OA ATOM 20 C LIG 1 2.788 -2.203 -2.442 0.00 0.00 +0.256 C ENDBRANCH 17 19 ENDBRANCH 3 17 BRANCH 1 21 ATOM 21 C LIG 1 0.531 -0.749 2.685 0.00 0.00 +0.099 C BRANCH 21 25 ATOM 22 C LIG 1 3.020 -4.122 3.602 0.00 0.00 +0.000 A ATOM 23 C LIG 1 3.509 -2.827 3.773 0.00 0.00 -0.000 A ATOM 24 C LIG 1 2.700 -1.731 3.475 0.00 0.00 -0.003 A ATOM 25 C LIG 1 1.401 -1.930 3.006 0.00 0.00 -0.006 A ATOM 26 C LIG 1 0.912 -3.225 2.835 0.00 0.00 -0.003 A ATOM 27 C LIG 1 1.722 -4.321 3.133 0.00 0.00 -0.000 A ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 7 ENDMDL MODEL 5736 REMARK Name = DCSD006352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.046 -2.229 -0.094 0.00 0.00 +0.086 C ATOM 2 C LIG 1 3.971 -3.245 -0.979 0.00 0.00 +0.093 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.865 -1.075 -0.038 0.00 0.00 +0.003 A ATOM 4 C LIG 1 2.936 -1.651 0.647 0.00 0.00 +0.007 A ATOM 5 C LIG 1 2.941 -1.672 2.041 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.877 -1.117 2.752 0.00 0.00 +0.030 A ATOM 7 C LIG 1 0.806 -0.541 2.067 0.00 0.00 +0.140 A ATOM 8 F LIG 1 -0.215 -0.007 2.750 0.00 0.00 -0.204 F ATOM 9 C LIG 1 0.800 -0.520 0.673 0.00 0.00 +0.030 A ENDBRANCH 1 4 BRANCH 1 10 ATOM 10 C LIG 1 5.429 -1.579 0.149 0.00 0.00 +0.388 C ATOM 11 O LIG 1 6.431 -2.346 0.041 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 5.402 -0.348 0.440 0.00 0.00 -0.240 OA ENDBRANCH 1 10 BRANCH 2 13 ATOM 13 C LIG 1 2.664 -3.960 -1.345 0.00 0.00 +0.388 C ATOM 14 O LIG 1 2.305 -3.886 -2.554 0.00 0.00 -0.240 OA ATOM 15 O LIG 1 2.084 -4.515 -0.367 0.00 0.00 -0.240 OA ENDBRANCH 2 13 TORSDOF 3 ENDMDL MODEL 5737 REMARK Name = DCSD006353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.674 -0.328 1.300 0.00 0.00 -0.268 NA ATOM 2 C LIG 1 -0.107 -1.152 0.374 0.00 0.00 +0.088 C ATOM 3 C LIG 1 -0.026 -0.347 -0.938 0.00 0.00 +0.139 C ATOM 4 C LIG 1 -0.135 1.114 -0.414 0.00 0.00 +0.135 C ATOM 5 C LIG 1 0.228 1.048 1.079 0.00 0.00 +0.085 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.017 -0.740 -2.028 0.00 0.00 -0.011 A ATOM 7 C LIG 1 -1.929 -1.771 -1.802 0.00 0.00 -0.001 A ATOM 8 C LIG 1 -2.836 -2.131 -2.799 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -2.832 -1.459 -4.021 0.00 0.00 +0.140 A ATOM 10 F LIG 1 -3.705 -1.802 -4.977 0.00 0.00 -0.204 F ATOM 11 C LIG 1 -1.921 -0.427 -4.247 0.00 0.00 +0.029 A ATOM 12 C LIG 1 -1.013 -0.068 -3.250 0.00 0.00 -0.001 A ENDBRANCH 3 6 BRANCH 4 13 ATOM 13 C LIG 1 -1.510 1.710 -0.535 0.00 0.00 +0.367 C ATOM 14 O LIG 1 -1.564 2.790 -1.189 0.00 0.00 -0.246 OA ATOM 15 O LIG 1 -2.432 1.059 0.030 0.00 0.00 -0.246 OA ENDBRANCH 4 13 BRANCH 3 16 ATOM 16 C LIG 1 1.364 -0.556 -1.523 0.00 0.00 +0.369 C ATOM 17 O LIG 1 1.846 0.450 -2.115 0.00 0.00 -0.245 OA ATOM 18 O LIG 1 1.857 -1.704 -1.344 0.00 0.00 -0.245 OA ENDBRANCH 3 16 BRANCH 1 19 ATOM 19 C LIG 1 0.531 -0.749 2.685 0.00 0.00 +0.099 C BRANCH 19 23 ATOM 20 C LIG 1 3.020 -4.122 3.602 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.509 -2.827 3.773 0.00 0.00 -0.000 A ATOM 22 C LIG 1 2.700 -1.731 3.475 0.00 0.00 -0.003 A ATOM 23 C LIG 1 1.401 -1.930 3.006 0.00 0.00 -0.006 A ATOM 24 C LIG 1 0.912 -3.225 2.835 0.00 0.00 -0.003 A ATOM 25 C LIG 1 1.722 -4.321 3.133 0.00 0.00 -0.000 A ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 5 ENDMDL MODEL 5738 REMARK Name = DCSD006354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.341 -4.937 -2.039 0.00 0.00 +0.117 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.208 -5.621 -2.599 0.00 0.00 -0.065 NA ATOM 3 H LIG 1 2.228 -5.748 -3.635 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 S LIG 1 1.517 -6.965 -1.745 0.00 0.00 +0.130 S ATOM 5 O LIG 1 1.039 -6.485 -0.461 0.00 0.00 -0.139 OA ATOM 6 O LIG 1 0.620 -7.684 -2.630 0.00 0.00 -0.139 OA BRANCH 4 7 ATOM 7 N LIG 1 2.913 -7.925 -1.470 0.00 0.00 -0.064 NA ATOM 8 H LIG 1 3.664 -7.486 -0.921 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 3.410 -8.769 -2.574 0.00 0.00 +0.138 C ENDBRANCH 4 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 3.374 -3.462 -2.415 0.00 0.00 +0.021 C BRANCH 10 14 ATOM 11 C LIG 1 0.899 -0.523 -0.343 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.987 -0.452 -1.865 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.175 -1.247 -2.399 0.00 0.00 +0.000 C ATOM 14 C LIG 1 2.148 -2.702 -1.912 0.00 0.00 +0.002 C ATOM 15 C LIG 1 2.062 -2.765 -0.381 0.00 0.00 +0.000 C ATOM 16 C LIG 1 0.874 -1.967 0.150 0.00 0.00 +0.000 C ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 5 ENDMDL MODEL 5739 REMARK Name = DCSD006355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.493 1.706 0.208 0.00 0.00 +0.196 C ATOM 2 C LIG 1 -1.010 1.745 0.193 0.00 0.00 +0.009 C ATOM 3 C LIG 1 -1.565 0.519 0.145 0.00 0.00 +0.029 C ATOM 4 I LIG 1 -3.538 0.136 0.118 0.00 0.00 -0.043 I ATOM 5 C LIG 1 -0.468 -0.448 0.113 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -0.449 -1.830 0.064 0.00 0.00 +0.008 A ATOM 7 C LIG 1 0.790 -2.470 0.051 0.00 0.00 +0.074 A ATOM 8 C LIG 1 1.948 -1.695 0.091 0.00 0.00 +0.103 A ATOM 9 N LIG 1 1.965 -0.342 0.140 0.00 0.00 -0.246 NA ATOM 10 C LIG 1 0.750 0.232 0.142 0.00 0.00 +0.086 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 0.873 -3.920 0.002 0.00 0.00 +0.266 C ATOM 12 O LIG 1 1.877 -4.480 -0.475 0.00 0.00 -0.268 OA ATOM 13 N LIG 1 -0.206 -4.638 0.531 0.00 0.00 -0.200 N ATOM 14 H LIG 1 -0.972 -4.134 0.966 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -0.261 -6.082 0.576 0.00 0.00 +0.139 C ENDBRANCH 7 11 BRANCH 1 16 ATOM 16 S LIG 1 1.081 2.447 -1.268 0.00 0.00 +0.016 S ATOM 17 O LIG 1 2.537 2.414 -1.246 0.00 0.00 -0.168 OA ATOM 18 O LIG 1 0.363 1.887 -2.404 0.00 0.00 -0.168 OA BRANCH 16 22 ATOM 19 C LIG 1 -0.201 6.812 -0.940 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -1.048 5.880 -1.540 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -0.656 4.544 -1.639 0.00 0.00 +0.018 A ATOM 22 C LIG 1 0.582 4.142 -1.139 0.00 0.00 +0.106 A ATOM 23 C LIG 1 1.429 5.074 -0.539 0.00 0.00 +0.018 A ATOM 24 C LIG 1 1.037 6.409 -0.440 0.00 0.00 +0.001 A ENDBRANCH 16 22 ENDBRANCH 1 16 TORSDOF 3 ENDMDL MODEL 5740 REMARK Name = DCSD006356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.923 -2.224 -8.567 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -1.442 -1.685 -7.390 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.814 -0.597 -6.785 0.00 0.00 -0.003 A ATOM 4 C LIG 1 0.334 -0.047 -7.357 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.853 -0.586 -8.534 0.00 0.00 +0.092 A ATOM 6 C LIG 1 0.224 -1.675 -9.139 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 2.027 -0.024 -9.119 0.00 0.00 -0.085 N ATOM 8 H LIG 1 2.687 0.403 -8.421 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 S LIG 1 1.706 1.103 -10.425 0.00 0.00 +0.146 S ATOM 10 O LIG 1 2.981 1.538 -10.964 0.00 0.00 -0.135 OA ATOM 11 O LIG 1 0.692 0.539 -11.297 0.00 0.00 -0.135 OA BRANCH 9 12 ATOM 12 N LIG 1 1.016 2.426 -9.570 0.00 0.00 -0.061 NA ATOM 13 H LIG 1 0.155 2.223 -9.045 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 1.926 3.356 -8.873 0.00 0.00 +0.138 C ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 C LIG 1 -2.683 -2.279 -6.771 0.00 0.00 +0.026 C BRANCH 15 16 ATOM 16 C LIG 1 -3.952 -1.609 -7.305 0.00 0.00 +0.005 C BRANCH 16 17 ATOM 17 C LIG 1 -5.204 -2.190 -6.648 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -6.465 -1.501 -7.145 0.00 0.00 +0.000 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 2 15 TORSDOF 6 ENDMDL MODEL 5741 REMARK Name = DCSD006357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.348 1.516 -4.688 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.648 2.686 -4.395 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.746 3.789 -5.243 0.00 0.00 -0.003 A ATOM 4 C LIG 1 1.545 3.722 -6.385 0.00 0.00 +0.018 A ATOM 5 C LIG 1 2.245 2.552 -6.678 0.00 0.00 +0.092 A ATOM 6 C LIG 1 2.147 1.449 -5.830 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 3.063 2.483 -7.846 0.00 0.00 -0.083 N ATOM 8 H LIG 1 3.876 1.851 -7.752 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 S LIG 1 2.255 2.359 -9.372 0.00 0.00 +0.163 S ATOM 10 O LIG 1 1.054 3.173 -9.364 0.00 0.00 -0.134 OA ATOM 11 O LIG 1 3.245 2.528 -10.420 0.00 0.00 -0.134 OA BRANCH 9 12 ATOM 12 N LIG 1 1.790 0.706 -9.345 0.00 0.00 +0.056 NA ATOM 13 H LIG 1 2.238 0.108 -10.053 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 0.777 0.530 -9.314 0.00 0.00 +0.000 HD ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 C LIG 1 -0.215 2.759 -3.161 0.00 0.00 +0.026 C BRANCH 15 16 ATOM 16 C LIG 1 -1.650 2.308 -3.451 0.00 0.00 +0.005 C BRANCH 16 17 ATOM 17 C LIG 1 -2.529 2.417 -2.205 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -3.964 2.009 -2.498 0.00 0.00 +0.000 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 2 15 TORSDOF 6 ENDMDL MODEL 5742 REMARK Name = DCSD006358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.844 -3.898 -2.040 0.00 0.00 +0.117 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 6.198 -3.639 -3.408 0.00 0.00 -0.065 NA ATOM 3 H LIG 1 6.518 -2.666 -3.612 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 S LIG 1 7.043 -4.855 -4.315 0.00 0.00 +0.130 S ATOM 5 O LIG 1 6.197 -6.032 -4.387 0.00 0.00 -0.139 OA ATOM 6 O LIG 1 7.571 -4.265 -5.531 0.00 0.00 -0.139 OA BRANCH 4 7 ATOM 7 N LIG 1 8.348 -5.199 -3.254 0.00 0.00 -0.064 NA ATOM 8 H LIG 1 8.093 -5.547 -2.320 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 9.502 -4.280 -3.243 0.00 0.00 +0.138 C ENDBRANCH 4 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 4.616 -3.110 -1.598 0.00 0.00 +0.021 C BRANCH 10 11 ATOM 11 C LIG 1 3.374 -3.462 -2.415 0.00 0.00 +0.002 C BRANCH 11 15 ATOM 12 C LIG 1 -0.365 -1.209 -2.387 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -0.385 -2.649 -1.884 0.00 0.00 +0.000 C ATOM 14 C LIG 1 0.857 -3.419 -2.330 0.00 0.00 +0.000 C ATOM 15 C LIG 1 2.148 -2.702 -1.912 0.00 0.00 +0.000 C ATOM 16 C LIG 1 2.160 -1.256 -2.424 0.00 0.00 +0.000 C ATOM 17 C LIG 1 0.917 -0.489 -1.978 0.00 0.00 +0.000 C ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 5743 REMARK Name = DCSD006359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.311 -5.752 -2.974 0.00 0.00 +0.117 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 5.503 -5.563 -2.195 0.00 0.00 -0.064 NA ATOM 3 H LIG 1 5.468 -5.941 -1.222 0.00 0.00 +0.000 HD BRANCH 2 4 ATOM 4 S LIG 1 7.053 -5.737 -2.954 0.00 0.00 +0.146 S ATOM 5 O LIG 1 8.064 -5.844 -1.919 0.00 0.00 -0.137 OA ATOM 6 O LIG 1 7.181 -4.748 -4.008 0.00 0.00 -0.137 OA BRANCH 4 7 ATOM 7 N LIG 1 6.855 -7.276 -3.687 0.00 0.00 +0.053 NA ATOM 8 H LIG 1 6.748 -8.066 -3.038 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 6.147 -7.324 -4.433 0.00 0.00 +0.000 HD ENDBRANCH 4 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 3.124 -4.970 -2.421 0.00 0.00 +0.021 C BRANCH 10 11 ATOM 11 C LIG 1 3.374 -3.462 -2.415 0.00 0.00 +0.002 C BRANCH 11 15 ATOM 12 C LIG 1 0.899 -0.523 -0.343 0.00 0.00 +0.000 C ATOM 13 C LIG 1 0.987 -0.452 -1.865 0.00 0.00 +0.000 C ATOM 14 C LIG 1 2.175 -1.247 -2.399 0.00 0.00 +0.000 C ATOM 15 C LIG 1 2.148 -2.702 -1.912 0.00 0.00 +0.000 C ATOM 16 C LIG 1 2.062 -2.765 -0.381 0.00 0.00 +0.000 C ATOM 17 C LIG 1 0.874 -1.967 0.150 0.00 0.00 +0.000 C ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 5744 REMARK Name = DCSD006360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.493 1.706 0.208 0.00 0.00 +0.196 C ATOM 2 C LIG 1 -1.010 1.745 0.193 0.00 0.00 +0.009 C ATOM 3 C LIG 1 -1.565 0.519 0.145 0.00 0.00 +0.029 C ATOM 4 I LIG 1 -3.538 0.136 0.118 0.00 0.00 -0.043 I ATOM 5 C LIG 1 -0.468 -0.448 0.113 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -0.449 -1.830 0.064 0.00 0.00 +0.008 A ATOM 7 C LIG 1 0.790 -2.470 0.051 0.00 0.00 +0.074 A ATOM 8 C LIG 1 1.948 -1.695 0.091 0.00 0.00 +0.103 A ATOM 9 N LIG 1 1.965 -0.342 0.140 0.00 0.00 -0.246 NA ATOM 10 C LIG 1 0.750 0.232 0.142 0.00 0.00 +0.086 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 0.873 -3.920 0.002 0.00 0.00 +0.266 C ATOM 12 O LIG 1 1.877 -4.480 -0.475 0.00 0.00 -0.268 OA ATOM 13 N LIG 1 -0.206 -4.638 0.531 0.00 0.00 -0.203 N ATOM 14 H LIG 1 -0.972 -4.134 0.966 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 -0.261 -6.082 0.576 0.00 0.00 +0.096 C ATOM 16 C LIG 1 0.373 -6.559 1.874 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -1.711 -6.529 0.460 0.00 0.00 +0.023 C ENDBRANCH 13 15 ENDBRANCH 7 11 BRANCH 1 18 ATOM 18 S LIG 1 1.081 2.447 -1.268 0.00 0.00 +0.016 S ATOM 19 O LIG 1 2.537 2.414 -1.246 0.00 0.00 -0.168 OA ATOM 20 O LIG 1 0.363 1.887 -2.404 0.00 0.00 -0.168 OA BRANCH 18 24 ATOM 21 C LIG 1 -0.201 6.812 -0.940 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.048 5.880 -1.540 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -0.656 4.544 -1.639 0.00 0.00 +0.018 A ATOM 24 C LIG 1 0.582 4.142 -1.139 0.00 0.00 +0.106 A ATOM 25 C LIG 1 1.429 5.074 -0.539 0.00 0.00 +0.018 A ATOM 26 C LIG 1 1.037 6.409 -0.440 0.00 0.00 +0.001 A ENDBRANCH 18 24 ENDBRANCH 1 18 TORSDOF 4 ENDMDL MODEL 5745 REMARK Name = DCSD006361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.790 -2.470 0.051 0.00 0.00 +0.074 A ATOM 2 C LIG 1 1.948 -1.695 0.091 0.00 0.00 +0.103 A ATOM 3 N LIG 1 1.965 -0.342 0.140 0.00 0.00 -0.246 NA ATOM 4 C LIG 1 0.750 0.232 0.142 0.00 0.00 +0.086 A ATOM 5 C LIG 1 0.493 1.706 0.208 0.00 0.00 +0.196 C ATOM 6 C LIG 1 -1.010 1.745 0.193 0.00 0.00 +0.009 C ATOM 7 C LIG 1 -1.565 0.519 0.145 0.00 0.00 +0.029 C ATOM 8 I LIG 1 -3.538 0.136 0.118 0.00 0.00 -0.043 I ATOM 9 C LIG 1 -0.468 -0.448 0.113 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -0.449 -1.830 0.064 0.00 0.00 +0.008 A ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 -0.217 -4.559 -0.610 0.00 0.00 -0.175 N ATOM 12 H LIG 1 -0.938 -3.945 -0.981 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 0.873 -3.920 0.002 0.00 0.00 +0.271 C ATOM 14 O LIG 1 1.827 -4.537 0.499 0.00 0.00 -0.268 OA BRANCH 11 18 ATOM 15 C LIG 1 -0.892 -8.682 -1.109 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -1.824 -7.760 -1.585 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -1.601 -6.394 -1.420 0.00 0.00 +0.017 A ATOM 18 C LIG 1 -0.445 -5.949 -0.778 0.00 0.00 +0.074 A ATOM 19 C LIG 1 0.488 -6.870 -0.303 0.00 0.00 +0.017 A ATOM 20 C LIG 1 0.264 -8.237 -0.468 0.00 0.00 +0.001 A ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 5 21 ATOM 21 S LIG 1 1.081 2.447 -1.268 0.00 0.00 +0.016 S ATOM 22 O LIG 1 2.537 2.414 -1.246 0.00 0.00 -0.168 OA ATOM 23 O LIG 1 0.363 1.887 -2.404 0.00 0.00 -0.168 OA BRANCH 21 24 ATOM 24 C LIG 1 0.582 4.142 -1.139 0.00 0.00 +0.106 A ATOM 25 C LIG 1 -0.656 4.544 -1.639 0.00 0.00 +0.018 A ATOM 26 C LIG 1 -1.048 5.880 -1.540 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -0.201 6.812 -0.940 0.00 0.00 +0.000 A ATOM 28 C LIG 1 1.037 6.409 -0.440 0.00 0.00 +0.001 A ATOM 29 C LIG 1 1.429 5.074 -0.539 0.00 0.00 +0.018 A ENDBRANCH 21 24 ENDBRANCH 5 21 TORSDOF 4 ENDMDL MODEL 5746 REMARK Name = DCSD006362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.961 -2.273 2.749 0.00 0.00 +0.000 C ATOM 2 C LIG 1 4.715 -1.527 3.596 0.00 0.00 +0.000 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 5 F LIG 1 1.744 -1.091 4.016 0.00 0.00 +0.000 F ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ENDBRANCH 1 3 BRANCH 2 10 ATOM 10 C LIG 1 5.894 -2.053 4.426 0.00 0.00 +0.000 C ATOM 11 O LIG 1 6.990 -1.461 4.205 0.00 0.00 -0.500 OA ATOM 12 O LIG 1 5.632 -2.977 5.247 0.00 0.00 -0.500 OA ENDBRANCH 2 10 BRANCH 1 13 ATOM 13 C LIG 1 4.256 -3.669 2.546 0.00 0.00 +0.000 C ATOM 14 N LIG 1 4.475 -4.794 2.365 0.00 0.00 +0.000 NA ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 5747 REMARK Name = DCSD006363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.468 1.370 -0.120 0.00 0.00 +0.263 A ATOM 2 N LIG 1 3.157 2.130 -1.235 0.00 0.00 -0.125 N ATOM 3 H LIG 1 2.891 1.806 -2.156 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 3.268 3.497 -0.900 0.00 0.00 -0.217 N ATOM 5 C LIG 1 3.640 3.598 0.400 0.00 0.00 +0.136 A ATOM 6 S LIG 1 3.795 5.277 0.879 0.00 0.00 -0.064 S ATOM 7 C LIG 1 3.329 5.735 -0.767 0.00 0.00 +0.058 A ATOM 8 C LIG 1 3.081 4.647 -1.596 0.00 0.00 +0.108 A ATOM 9 C LIG 1 3.777 2.254 0.934 0.00 0.00 +0.203 A ENDROOT BRANCH 9 10 ATOM 10 S LIG 1 4.224 1.831 2.522 0.00 0.00 +0.100 S ATOM 11 O LIG 1 3.714 0.491 2.851 0.00 0.00 -0.150 OA ATOM 12 O LIG 1 3.908 2.933 3.443 0.00 0.00 -0.150 OA BRANCH 10 13 ATOM 13 N LIG 1 5.934 1.721 2.407 0.00 0.00 +0.039 NA ATOM 14 H LIG 1 6.475 2.590 2.312 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 6.340 0.922 1.906 0.00 0.00 +0.000 HD ENDBRANCH 10 13 ENDBRANCH 9 10 BRANCH 1 16 ATOM 16 O LIG 1 3.438 0.002 -0.180 0.00 0.00 -0.458 OA BRANCH 16 17 ATOM 17 C LIG 1 3.732 -0.591 -1.439 0.00 0.00 +0.212 C BRANCH 17 18 ATOM 18 C LIG 1 4.383 -1.956 -1.226 0.00 0.00 +0.074 C BRANCH 18 23 ATOM 19 C LIG 1 9.304 -0.586 -2.047 0.00 0.00 +0.000 A ATOM 20 C LIG 1 9.228 -0.971 -0.708 0.00 0.00 +0.000 A ATOM 21 C LIG 1 8.012 -1.406 -0.155 0.00 0.00 -0.000 A ATOM 22 C LIG 1 6.857 -1.450 -0.972 0.00 0.00 -0.004 A ATOM 23 C LIG 1 5.642 -1.885 -0.419 0.00 0.00 -0.018 A ATOM 24 C LIG 1 5.566 -2.270 0.920 0.00 0.00 -0.004 A ATOM 25 C LIG 1 6.702 -2.226 1.723 0.00 0.00 -0.000 A ATOM 26 C LIG 1 6.952 -1.059 -2.317 0.00 0.00 -0.000 A ATOM 27 C LIG 1 7.918 -1.797 1.190 0.00 0.00 +0.000 A ATOM 28 C LIG 1 8.168 -0.630 -2.850 0.00 0.00 +0.000 A ENDBRANCH 18 23 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 6 ENDMDL MODEL 5748 REMARK Name = DCSD006364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.018 0.083 -1.517 0.00 0.00 -0.268 NA ATOM 2 C LIG 1 -0.192 -0.743 -1.534 0.00 0.00 +0.088 C ATOM 3 C LIG 1 -0.896 -0.388 -0.207 0.00 0.00 +0.135 C ATOM 4 C LIG 1 -0.430 1.050 0.058 0.00 0.00 +0.131 C ATOM 5 C LIG 1 0.235 0.981 1.401 0.00 0.00 +0.325 C ATOM 6 O LIG 1 0.317 -0.309 1.817 0.00 0.00 -0.392 OA ATOM 7 O LIG 1 0.671 1.938 2.024 0.00 0.00 -0.250 OA ATOM 8 C LIG 1 -0.270 -1.163 0.935 0.00 0.00 +0.328 C ATOM 9 O LIG 1 -0.294 -2.378 1.072 0.00 0.00 -0.249 OA ATOM 10 C LIG 1 0.575 1.392 -1.040 0.00 0.00 +0.084 C ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -2.403 -0.614 -0.191 0.00 0.00 -0.011 A ATOM 12 C LIG 1 -2.956 -1.676 -0.908 0.00 0.00 -0.001 A ATOM 13 C LIG 1 -4.335 -1.884 -0.893 0.00 0.00 +0.029 A ATOM 14 C LIG 1 -5.161 -1.031 -0.161 0.00 0.00 +0.140 A ATOM 15 F LIG 1 -6.485 -1.232 -0.144 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -4.608 0.031 0.556 0.00 0.00 +0.029 A ATOM 17 C LIG 1 -3.229 0.239 0.541 0.00 0.00 -0.001 A ENDBRANCH 3 11 BRANCH 1 18 ATOM 18 C LIG 1 1.667 0.152 -2.818 0.00 0.00 +0.099 C BRANCH 18 22 ATOM 19 C LIG 1 4.118 -3.287 -3.576 0.00 0.00 +0.000 A ATOM 20 C LIG 1 2.776 -3.291 -3.953 0.00 0.00 -0.000 A ATOM 21 C LIG 1 1.979 -2.172 -3.707 0.00 0.00 -0.003 A ATOM 22 C LIG 1 2.525 -1.051 -3.083 0.00 0.00 -0.006 A ATOM 23 C LIG 1 3.868 -1.047 -2.706 0.00 0.00 -0.003 A ATOM 24 C LIG 1 4.665 -2.165 -2.952 0.00 0.00 -0.000 A ENDBRANCH 18 22 ENDBRANCH 1 18 TORSDOF 3 ENDMDL MODEL 5749 REMARK Name = DCSD006365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.674 -0.328 1.300 0.00 0.00 -0.268 NA ATOM 2 C LIG 1 -0.107 -1.152 0.374 0.00 0.00 +0.088 C ATOM 3 C LIG 1 -0.026 -0.347 -0.938 0.00 0.00 +0.141 C ATOM 4 C LIG 1 -0.135 1.114 -0.414 0.00 0.00 +0.135 C ATOM 5 C LIG 1 0.228 1.048 1.079 0.00 0.00 +0.085 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.017 -0.740 -2.028 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -1.016 -0.070 -3.251 0.00 0.00 +0.137 A ATOM 8 F LIG 1 -0.145 0.924 -3.480 0.00 0.00 -0.204 F ATOM 9 C LIG 1 -1.924 -0.432 -4.246 0.00 0.00 +0.029 A ATOM 10 C LIG 1 -2.834 -1.464 -4.018 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -2.835 -2.134 -2.795 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -1.927 -1.772 -1.800 0.00 0.00 -0.002 A ENDBRANCH 3 6 BRANCH 4 13 ATOM 13 C LIG 1 -1.510 1.710 -0.535 0.00 0.00 +0.367 C ATOM 14 O LIG 1 -1.564 2.790 -1.189 0.00 0.00 -0.246 OA ATOM 15 O LIG 1 -2.432 1.059 0.030 0.00 0.00 -0.246 OA ENDBRANCH 4 13 BRANCH 3 16 ATOM 16 C LIG 1 1.364 -0.556 -1.523 0.00 0.00 +0.369 C ATOM 17 O LIG 1 1.846 0.450 -2.115 0.00 0.00 -0.245 OA ATOM 18 O LIG 1 1.857 -1.704 -1.344 0.00 0.00 -0.245 OA ENDBRANCH 3 16 BRANCH 1 19 ATOM 19 C LIG 1 0.531 -0.749 2.685 0.00 0.00 +0.099 C BRANCH 19 23 ATOM 20 C LIG 1 3.020 -4.122 3.602 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.509 -2.827 3.773 0.00 0.00 -0.000 A ATOM 22 C LIG 1 2.700 -1.731 3.475 0.00 0.00 -0.003 A ATOM 23 C LIG 1 1.401 -1.930 3.006 0.00 0.00 -0.006 A ATOM 24 C LIG 1 0.912 -3.225 2.835 0.00 0.00 -0.003 A ATOM 25 C LIG 1 1.722 -4.321 3.133 0.00 0.00 -0.000 A ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 5 ENDMDL MODEL 5750 REMARK Name = DCSD006366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.111 2.015 -1.502 0.00 0.00 +0.008 C ATOM 2 C LIG 1 -3.667 2.053 -0.169 0.00 0.00 +0.077 C ATOM 3 C LIG 1 -3.450 1.059 0.708 0.00 0.00 +0.026 C ATOM 4 C LIG 1 -2.631 -0.140 0.326 0.00 0.00 +0.085 C ATOM 5 N LIG 1 -1.877 -0.720 1.432 0.00 0.00 -0.268 N ATOM 6 C LIG 1 -0.600 -1.221 1.216 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -0.179 -1.857 2.362 0.00 0.00 -0.125 NA ATOM 8 N LIG 1 -1.091 -1.752 3.240 0.00 0.00 -0.125 NA ATOM 9 C LIG 1 0.076 -1.077 0.058 0.00 0.00 +0.168 C ATOM 10 N LIG 1 -0.464 -0.300 -0.956 0.00 0.00 -0.226 NA ATOM 11 C LIG 1 -2.130 -1.073 2.641 0.00 0.00 +0.207 A ATOM 12 C LIG 1 -1.662 0.197 -0.818 0.00 0.00 +0.099 C ATOM 13 C LIG 1 -2.154 1.148 -1.856 0.00 0.00 +0.021 C ENDROOT BRANCH 9 14 ATOM 14 N LIG 1 1.310 -1.641 -0.074 0.00 0.00 -0.287 N ATOM 15 C LIG 1 1.513 -3.092 -0.072 0.00 0.00 +0.114 C ATOM 16 C LIG 1 2.617 -3.460 0.917 0.00 0.00 +0.118 C ATOM 17 N LIG 1 3.823 -2.662 0.671 0.00 0.00 -0.242 N ATOM 18 C LIG 1 3.612 -1.214 0.639 0.00 0.00 +0.118 C ATOM 19 C LIG 1 5.107 -3.197 0.548 0.00 0.00 +0.405 C ATOM 20 O LIG 1 6.128 -2.524 0.408 0.00 0.00 -0.226 OA ATOM 21 C LIG 1 2.510 -0.847 -0.351 0.00 0.00 +0.114 C BRANCH 19 22 ATOM 22 O LIG 1 5.116 -4.565 0.600 0.00 0.00 -0.442 OA BRANCH 22 23 ATOM 23 C LIG 1 6.398 -5.193 0.482 0.00 0.00 +0.138 C ATOM 24 C LIG 1 7.001 -4.818 -0.871 0.00 0.00 +0.044 C ATOM 25 C LIG 1 6.181 -6.702 0.573 0.00 0.00 +0.044 C ATOM 26 C LIG 1 7.285 -4.707 1.627 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 9 14 BRANCH 2 27 ATOM 27 C LIG 1 -4.520 3.166 0.253 0.00 0.00 +0.341 C ATOM 28 O LIG 1 -5.414 3.058 1.078 0.00 0.00 -0.245 OA BRANCH 27 29 ATOM 29 O LIG 1 -4.140 4.283 -0.418 0.00 0.00 -0.441 OA ATOM 30 C LIG 1 -4.885 5.466 -0.111 0.00 0.00 +0.256 C ENDBRANCH 27 29 ENDBRANCH 2 27 TORSDOF 5 ENDMDL MODEL 5751 REMARK Name = DCSD006367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.025 -1.581 0.359 0.00 0.00 +0.013 C ATOM 2 C LIG 1 2.277 -0.258 0.372 0.00 0.00 +0.036 C ATOM 3 BR LIG 1 4.006 0.407 0.638 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 1.219 0.806 0.180 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.116 0.165 -0.022 0.00 0.00 +0.088 A ATOM 6 N LIG 1 -1.241 0.755 -0.216 0.00 0.00 -0.198 N ATOM 7 N LIG 1 -2.364 -0.187 -0.377 0.00 0.00 -0.161 NA ATOM 8 C LIG 1 -1.766 -1.340 -0.257 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.472 2.311 -0.285 0.00 0.00 +0.257 C ATOM 10 O LIG 1 -0.499 3.035 -0.143 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 -2.869 2.796 -0.520 0.00 0.00 +0.100 C ATOM 12 C LIG 1 -0.333 -1.264 -0.028 0.00 0.00 +0.045 A ATOM 13 C LIG 1 0.686 -2.100 0.154 0.00 0.00 +0.079 C ENDROOT BRANCH 13 14 ATOM 14 C LIG 1 0.444 -3.545 0.145 0.00 0.00 +0.341 C ATOM 15 O LIG 1 -0.303 -4.110 0.929 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 1.175 -4.103 -0.853 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 1.043 -5.521 -0.990 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 13 14 TORSDOF 2 ENDMDL MODEL 5752 REMARK Name = DCSD006368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.377 1.277 -1.224 0.00 0.00 +0.013 C ATOM 2 C LIG 1 0.798 1.610 -0.657 0.00 0.00 +0.036 C ATOM 3 BR LIG 1 1.733 3.148 -1.165 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 1.470 0.796 0.424 0.00 0.00 +0.028 C ATOM 5 C LIG 1 0.654 -0.415 0.769 0.00 0.00 +0.105 C ATOM 6 N LIG 1 0.951 -1.324 1.661 0.00 0.00 -0.148 NA ATOM 7 N LIG 1 -0.124 -2.311 1.655 0.00 0.00 -0.146 NA ATOM 8 C LIG 1 -1.004 -1.946 0.767 0.00 0.00 +0.124 C ATOM 9 C LIG 1 -0.610 -0.716 0.114 0.00 0.00 +0.047 C ATOM 10 C LIG 1 -1.091 0.088 -0.827 0.00 0.00 +0.083 C ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 -2.399 -0.208 -1.517 0.00 0.00 +0.388 C ATOM 12 O LIG 1 -3.410 -0.267 -0.759 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 -2.327 -0.362 -2.771 0.00 0.00 -0.241 OA ENDBRANCH 10 11 TORSDOF 1 ENDMDL MODEL 5753 REMARK Name = DCSD006369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.660 -0.436 -1.543 0.00 0.00 +0.249 C ATOM 2 O LIG 1 3.533 -1.268 -1.334 0.00 0.00 -0.270 OA ATOM 3 N LIG 1 1.373 -0.394 -1.027 0.00 0.00 -0.273 N ATOM 4 C LIG 1 0.357 0.604 -1.384 0.00 0.00 +0.115 C ATOM 5 C LIG 1 -0.264 1.215 -0.130 0.00 0.00 +0.118 C ATOM 6 N LIG 1 -0.710 0.166 0.795 0.00 0.00 -0.242 N ATOM 7 C LIG 1 0.306 -0.828 1.146 0.00 0.00 +0.118 C ATOM 8 C LIG 1 -1.977 0.124 1.382 0.00 0.00 +0.405 C ATOM 9 O LIG 1 -2.330 -0.715 2.208 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 0.921 -1.439 -0.109 0.00 0.00 +0.115 C ENDROOT BRANCH 1 20 ATOM 11 C LIG 1 2.800 0.523 -3.882 0.00 0.00 +0.011 C ATOM 12 C LIG 1 3.127 1.505 -4.743 0.00 0.00 +0.036 C ATOM 13 BR LIG 1 2.831 1.334 -6.583 0.00 0.00 -0.049 Br ATOM 14 C LIG 1 3.750 2.816 -4.327 0.00 0.00 +0.028 C ATOM 15 C LIG 1 3.949 2.867 -2.840 0.00 0.00 +0.105 C ATOM 16 N LIG 1 4.463 3.857 -2.159 0.00 0.00 -0.148 NA ATOM 17 N LIG 1 4.461 3.468 -0.752 0.00 0.00 -0.146 NA ATOM 18 C LIG 1 3.949 2.274 -0.663 0.00 0.00 +0.124 C ATOM 19 C LIG 1 3.572 1.767 -1.965 0.00 0.00 +0.045 C ATOM 20 C LIG 1 3.030 0.663 -2.464 0.00 0.00 +0.057 C ENDBRANCH 1 20 BRANCH 8 21 ATOM 21 O LIG 1 -2.797 1.128 0.938 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 -4.117 1.156 1.493 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -4.821 -0.154 1.140 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -4.851 2.344 0.875 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -4.004 1.322 3.008 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 8 21 TORSDOF 3 ENDMDL MODEL 5754 REMARK Name = DCSD006370 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.099 -0.196 -0.722 0.00 0.00 +0.028 A ATOM 2 C LIG 1 0.611 -1.239 -1.436 0.00 0.00 -0.002 C ATOM 3 C LIG 1 1.482 -1.797 -0.578 0.00 0.00 -0.020 C ATOM 4 C LIG 1 1.429 -1.171 0.795 0.00 0.00 +0.074 C ATOM 5 C LIG 1 0.362 -0.137 0.585 0.00 0.00 +0.086 A ATOM 6 N LIG 1 -0.093 0.724 1.506 0.00 0.00 -0.152 NA ATOM 7 N LIG 1 -1.069 1.589 1.123 0.00 0.00 -0.144 NA ATOM 8 C LIG 1 -1.539 1.554 -0.154 0.00 0.00 +0.155 A ATOM 9 C LIG 1 -1.084 0.674 -1.120 0.00 0.00 +0.081 A ATOM 10 CL LIG 1 -1.707 0.663 -2.722 0.00 0.00 -0.081 Cl ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -2.581 2.534 -0.427 0.00 0.00 +0.256 C ATOM 12 O LIG 1 -3.654 2.562 0.180 0.00 0.00 -0.281 OA ENDBRANCH 8 11 TORSDOF 1 ENDMDL MODEL 5755 REMARK Name = DCSD006371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.308 1.773 0.637 0.00 0.00 -0.320 N ATOM 2 C LIG 1 -0.129 0.818 -0.372 0.00 0.00 +0.083 A ATOM 3 C LIG 1 -0.059 -0.466 0.271 0.00 0.00 +0.040 A ATOM 4 C LIG 1 0.206 -1.644 -0.610 0.00 0.00 +0.082 C ATOM 5 N LIG 1 0.043 -1.361 -2.064 0.00 0.00 -0.152 NA ATOM 6 N LIG 1 0.027 -0.191 -2.519 0.00 0.00 -0.145 NA ATOM 7 C LIG 1 -0.246 -0.336 1.591 0.00 0.00 +0.050 A ATOM 8 I LIG 1 -0.315 -1.633 3.078 0.00 0.00 -0.041 I ATOM 9 C LIG 1 -0.054 0.904 -1.698 0.00 0.00 +0.139 C ATOM 10 C LIG 1 -0.385 1.121 1.746 0.00 0.00 +0.082 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -0.405 3.202 0.365 0.00 0.00 +0.133 C BRANCH 11 13 ATOM 12 C LIG 1 1.599 4.010 1.636 0.00 0.00 +0.001 A ATOM 13 C LIG 1 0.968 3.803 0.409 0.00 0.00 +0.001 A ATOM 14 C LIG 1 1.613 4.156 -0.776 0.00 0.00 +0.001 A ATOM 15 C LIG 1 2.890 4.716 -0.735 0.00 0.00 +0.037 A ATOM 16 C LIG 1 3.521 4.923 0.491 0.00 0.00 +0.139 A ATOM 17 C LIG 1 2.876 4.570 1.677 0.00 0.00 +0.037 A BRANCH 16 18 ATOM 18 O LIG 1 4.767 5.471 0.532 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 5.368 5.809 -0.717 0.00 0.00 +0.253 C ENDBRANCH 16 18 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 4 20 ATOM 20 C LIG 1 1.625 -2.187 -0.424 0.00 0.00 +0.048 C BRANCH 20 21 ATOM 21 C LIG 1 1.771 -3.659 -0.836 0.00 0.00 +0.006 C ATOM 22 C LIG 1 3.201 -4.128 -0.560 0.00 0.00 +0.000 C ATOM 23 C LIG 1 1.424 -3.893 -2.307 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 5 ENDMDL MODEL 5756 REMARK Name = DCSD006372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.535 1.247 -1.312 0.00 0.00 -0.206 N ATOM 2 C LIG 1 -0.713 0.830 -1.769 0.00 0.00 +0.106 A ATOM 3 C LIG 1 -0.990 -0.420 -1.115 0.00 0.00 +0.056 A ATOM 4 C LIG 1 -2.262 -1.099 -1.486 0.00 0.00 +0.162 C ATOM 5 CL LIG 1 -3.147 -1.579 -0.005 0.00 0.00 -0.059 Cl ATOM 6 N LIG 1 -3.189 -0.278 -2.303 0.00 0.00 -0.136 NA ATOM 7 N LIG 1 -2.829 0.795 -2.850 0.00 0.00 -0.144 NA ATOM 8 C LIG 1 -0.001 -0.731 -0.265 0.00 0.00 +0.053 A ATOM 9 I LIG 1 0.286 -2.250 0.963 0.00 0.00 -0.041 I ATOM 10 C LIG 1 -1.605 1.359 -2.603 0.00 0.00 +0.141 C ATOM 11 C LIG 1 0.943 0.383 -0.458 0.00 0.00 +0.106 A ENDROOT BRANCH 1 12 ATOM 12 S LIG 1 1.311 2.649 -1.785 0.00 0.00 +0.086 S ATOM 13 O LIG 1 2.644 2.637 -1.204 0.00 0.00 -0.148 OA ATOM 14 O LIG 1 0.389 3.749 -1.552 0.00 0.00 -0.148 OA BRANCH 12 20 ATOM 15 C LIG 1 0.811 2.910 -5.785 0.00 0.00 -0.003 A ATOM 16 C LIG 1 1.686 1.936 -6.266 0.00 0.00 -0.022 A ATOM 17 C LIG 1 1.809 1.702 -7.733 0.00 0.00 +0.031 C ATOM 18 C LIG 1 2.445 1.179 -5.373 0.00 0.00 -0.003 A ATOM 19 C LIG 1 2.330 1.397 -4.000 0.00 0.00 +0.020 A ATOM 20 C LIG 1 1.455 2.372 -3.520 0.00 0.00 +0.128 A ATOM 21 C LIG 1 0.695 3.128 -4.413 0.00 0.00 +0.020 A ENDBRANCH 12 20 ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 5757 REMARK Name = DCSD006373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.641 1.878 -0.528 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -0.503 1.280 -0.933 0.00 0.00 -0.018 C ATOM 3 C LIG 1 -1.452 1.891 -1.914 0.00 0.00 +0.031 C ATOM 4 C LIG 1 -0.782 -0.035 -0.406 0.00 0.00 +0.043 C ATOM 5 C LIG 1 -0.176 -0.479 0.885 0.00 0.00 +0.173 C ATOM 6 N LIG 1 -0.273 -1.956 0.769 0.00 0.00 -0.142 NA ATOM 7 N LIG 1 -1.020 -2.254 -0.213 0.00 0.00 -0.146 NA ATOM 8 C LIG 1 1.187 0.101 1.011 0.00 0.00 +0.309 C ATOM 9 C LIG 1 -1.307 -1.130 -0.948 0.00 0.00 +0.123 C ATOM 10 C LIG 1 1.583 1.210 0.371 0.00 0.00 +0.077 C ENDROOT BRANCH 8 11 ATOM 11 N LIG 1 2.103 -0.505 1.906 0.00 0.00 +0.083 N ATOM 12 O LIG 1 1.622 -1.117 2.874 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 3.311 -0.375 1.648 0.00 0.00 -0.576 OA ENDBRANCH 8 11 TORSDOF 1 ENDMDL MODEL 5758 REMARK Name = DCSD006374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.273 0.451 -0.272 0.00 0.00 +0.097 C ATOM 2 N LIG 1 0.716 0.556 -1.516 0.00 0.00 -0.243 NA ATOM 3 C LIG 1 -0.447 -0.004 -1.392 0.00 0.00 +0.100 C ATOM 4 C LIG 1 -0.799 -0.544 -0.026 0.00 0.00 +0.063 C ATOM 5 C LIG 1 0.490 -0.155 0.627 0.00 0.00 +0.035 C ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -2.029 0.147 0.530 0.00 0.00 +0.342 C ATOM 7 F LIG 1 -2.292 -0.338 1.764 0.00 0.00 -0.193 F ATOM 8 F LIG 1 -1.773 1.468 0.665 0.00 0.00 -0.193 F ENDBRANCH 4 6 BRANCH 5 9 ATOM 9 C LIG 1 0.796 -0.450 2.049 0.00 0.00 +0.221 C ATOM 10 F LIG 1 2.037 -0.011 2.382 0.00 0.00 -0.229 F ENDBRANCH 5 9 TORSDOF 2 ENDMDL MODEL 5759 REMARK Name = DCSD006375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.373 2.505 -5.921 0.00 0.00 +0.125 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.450 2.326 -4.807 0.00 0.00 -0.317 N ATOM 3 C LIG 1 4.851 2.409 -3.467 0.00 0.00 +0.087 A ATOM 4 C LIG 1 3.686 2.168 -2.663 0.00 0.00 +0.079 A ATOM 5 C LIG 1 3.876 2.145 -1.183 0.00 0.00 +0.245 C ATOM 6 N LIG 1 5.214 2.619 -0.734 0.00 0.00 -0.110 NA ATOM 7 N LIG 1 6.176 2.768 -1.527 0.00 0.00 -0.142 NA ATOM 8 C LIG 1 2.612 1.985 -3.442 0.00 0.00 +0.053 A ATOM 9 I LIG 1 0.713 1.618 -3.046 0.00 0.00 -0.041 I ATOM 10 C LIG 1 6.019 2.667 -2.884 0.00 0.00 +0.140 C ATOM 11 C LIG 1 3.182 2.094 -4.794 0.00 0.00 +0.083 A BRANCH 5 12 ATOM 12 O LIG 1 3.536 0.835 -0.723 0.00 0.00 -0.463 OA BRANCH 12 13 ATOM 13 C LIG 1 3.598 0.755 0.698 0.00 0.00 +0.168 C ATOM 14 C LIG 1 4.005 -0.657 1.115 0.00 0.00 +0.044 C ATOM 15 C LIG 1 3.991 -0.820 2.632 0.00 0.00 +0.004 C ATOM 16 C LIG 1 2.642 -0.422 3.227 0.00 0.00 +0.000 C ATOM 17 C LIG 1 2.232 0.988 2.809 0.00 0.00 +0.004 C ATOM 18 C LIG 1 2.247 1.151 1.292 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 2 BRANCH 1 22 ATOM 19 C LIG 1 3.050 2.112 -9.576 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.172 1.028 -8.707 0.00 0.00 -0.000 A ATOM 21 C LIG 1 3.917 1.154 -7.535 0.00 0.00 -0.002 A ATOM 22 C LIG 1 4.540 2.365 -7.231 0.00 0.00 +0.004 A ATOM 23 C LIG 1 4.418 3.449 -8.100 0.00 0.00 -0.002 A ATOM 24 C LIG 1 3.672 3.322 -9.272 0.00 0.00 -0.000 A ENDBRANCH 1 22 BRANCH 1 25 ATOM 25 C LIG 1 6.452 1.388 -5.796 0.00 0.00 +0.004 A ATOM 26 C LIG 1 6.427 0.513 -4.710 0.00 0.00 -0.002 A ATOM 27 C LIG 1 7.393 -0.487 -4.597 0.00 0.00 -0.000 A ATOM 28 C LIG 1 8.384 -0.612 -5.571 0.00 0.00 +0.000 A ATOM 29 C LIG 1 8.409 0.263 -6.657 0.00 0.00 -0.000 A ATOM 30 C LIG 1 7.444 1.263 -6.769 0.00 0.00 -0.002 A ENDBRANCH 1 25 BRANCH 1 31 ATOM 31 C LIG 1 5.981 3.932 -5.776 0.00 0.00 +0.004 A ATOM 32 C LIG 1 7.364 4.096 -5.699 0.00 0.00 -0.002 A ATOM 33 C LIG 1 7.908 5.374 -5.569 0.00 0.00 -0.000 A ATOM 34 C LIG 1 7.070 6.487 -5.516 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.687 6.323 -5.594 0.00 0.00 -0.000 A ATOM 36 C LIG 1 5.142 5.046 -5.724 0.00 0.00 -0.002 A ENDBRANCH 1 31 TORSDOF 6 ENDMDL MODEL 5760 REMARK Name = DCSD006376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.487 0.812 -0.597 0.00 0.00 +0.202 C ATOM 2 N LIG 1 -2.477 -0.231 -1.505 0.00 0.00 -0.204 NA ATOM 3 C LIG 1 -1.388 -0.938 -1.650 0.00 0.00 +0.192 C ATOM 4 C LIG 1 -0.195 -0.606 -0.790 0.00 0.00 +0.152 C ATOM 5 N LIG 1 1.093 -0.798 -1.504 0.00 0.00 -0.219 NA ATOM 6 C LIG 1 1.715 0.324 -1.338 0.00 0.00 +0.180 C ATOM 7 N LIG 1 0.868 1.401 -0.618 0.00 0.00 -0.292 N ATOM 8 C LIG 1 -0.264 0.841 -0.421 0.00 0.00 +0.168 C ATOM 9 N LIG 1 -1.451 1.379 -0.048 0.00 0.00 -0.205 NA ENDROOT BRANCH 3 10 ATOM 10 N LIG 1 -1.286 -1.999 -2.510 0.00 0.00 -0.105 N ATOM 11 H LIG 1 -2.070 -2.222 -3.079 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -0.431 -2.506 -2.534 0.00 0.00 +0.000 HD ENDBRANCH 3 10 BRANCH 7 13 ATOM 13 C LIG 1 1.350 2.760 -0.458 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 1.587 3.393 -1.823 0.00 0.00 +0.139 C ATOM 15 C LIG 1 2.127 4.815 -1.738 0.00 0.00 +0.034 C BRANCH 14 16 ATOM 16 O LIG 1 0.361 3.390 -2.550 0.00 0.00 -0.346 OA BRANCH 16 17 ATOM 17 C LIG 1 0.594 3.433 -3.949 0.00 0.00 +0.200 C BRANCH 17 18 ATOM 18 P LIG 1 -1.101 3.350 -4.696 0.00 0.00 +0.147 P ATOM 19 O LIG 1 -1.640 2.028 -4.161 0.00 0.00 -0.458 OA ATOM 20 O LIG 1 -1.772 4.604 -4.148 0.00 0.00 -0.355 OA ATOM 21 O LIG 1 -0.794 3.373 -6.189 0.00 0.00 -0.355 OA ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 7 13 TORSDOF 6 ENDMDL MODEL 5761 REMARK Name = DCSD006377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 0.083 -1.022 -0.134 0.00 0.00 +0.378 P ATOM 2 O LIG 1 0.266 -2.486 -0.417 0.00 0.00 -0.255 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.003 0.047 -1.226 0.00 0.00 +0.258 C BRANCH 3 4 ATOM 4 O LIG 1 0.486 -0.228 -2.522 0.00 0.00 -0.343 OA BRANCH 4 5 ATOM 5 C LIG 1 0.745 0.839 -3.424 0.00 0.00 +0.527 C ATOM 6 C LIG 1 2.179 0.745 -3.928 0.00 0.00 +0.220 C BRANCH 5 7 ATOM 7 C LIG 1 -0.287 0.797 -4.543 0.00 0.00 +0.138 C BRANCH 7 14 ATOM 8 C LIG 1 -2.675 4.232 -5.561 0.00 0.00 -0.039 C ATOM 9 N LIG 1 -4.024 3.940 -5.466 0.00 0.00 -0.204 NA ATOM 10 C LIG 1 -4.433 3.122 -4.534 0.00 0.00 +0.192 C ATOM 11 C LIG 1 -3.416 2.557 -3.575 0.00 0.00 -0.089 C ATOM 12 N LIG 1 -3.725 1.161 -3.175 0.00 0.00 -0.219 NA ATOM 13 C LIG 1 -2.626 0.517 -3.406 0.00 0.00 +0.568 C ATOM 14 N LIG 1 -1.549 1.384 -4.085 0.00 0.00 -0.292 N ATOM 15 C LIG 1 -2.088 2.519 -4.259 0.00 0.00 +0.168 C ATOM 16 N LIG 1 -1.693 3.576 -5.010 0.00 0.00 -0.205 NA BRANCH 10 17 ATOM 17 N LIG 1 -5.748 2.784 -4.349 0.00 0.00 -0.105 N ATOM 18 H LIG 1 -6.422 3.154 -4.979 0.00 0.00 -0.240 HD ATOM 19 H LIG 1 -5.979 2.182 -3.593 0.00 0.00 -0.240 HD ENDBRANCH 10 17 ENDBRANCH 7 14 ENDBRANCH 5 7 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 O LIG 1 0.523 -0.599 1.366 0.00 0.00 -0.250 OA BRANCH 20 21 ATOM 21 C LIG 1 1.877 -0.687 1.792 0.00 0.00 +0.372 C BRANCH 21 22 ATOM 22 O LIG 1 2.633 0.439 1.323 0.00 0.00 -0.387 OA BRANCH 22 23 ATOM 23 C LIG 1 2.230 1.658 1.776 0.00 0.00 +0.514 C ATOM 24 O LIG 1 1.294 1.870 2.534 0.00 0.00 -0.203 OA BRANCH 23 25 ATOM 25 O LIG 1 3.052 2.600 1.234 0.00 0.00 -0.422 OA BRANCH 25 26 ATOM 26 C LIG 1 2.769 3.953 1.605 0.00 0.00 +0.173 C ATOM 27 C LIG 1 3.147 4.876 0.456 0.00 0.00 +0.047 C ATOM 28 C LIG 1 3.529 4.292 2.878 0.00 0.00 +0.047 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 BRANCH 1 29 ATOM 29 O LIG 1 -1.447 -0.504 -0.238 0.00 0.00 -0.250 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.764 0.833 0.124 0.00 0.00 +0.372 C BRANCH 30 31 ATOM 31 O LIG 1 -1.458 1.788 -0.904 0.00 0.00 -0.387 OA BRANCH 31 32 ATOM 32 C LIG 1 -1.290 3.078 -0.500 0.00 0.00 +0.514 C ATOM 33 O LIG 1 -1.375 3.490 0.649 0.00 0.00 -0.203 OA BRANCH 32 34 ATOM 34 O LIG 1 -1.012 3.830 -1.602 0.00 0.00 -0.422 OA BRANCH 34 35 ATOM 35 C LIG 1 -0.806 5.226 -1.360 0.00 0.00 +0.173 C ATOM 36 C LIG 1 -2.143 5.949 -1.434 0.00 0.00 +0.047 C ATOM 37 C LIG 1 0.188 5.768 -2.376 0.00 0.00 +0.047 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 18 ENDMDL MODEL 5762 REMARK Name = DCSD006378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.031 1.448 0.183 0.00 0.00 +0.121 C ATOM 2 C LIG 1 -0.815 0.415 -0.637 0.00 0.00 +0.177 C ATOM 3 C LIG 1 -0.442 -0.945 -0.038 0.00 0.00 +0.089 C ATOM 4 C LIG 1 1.002 -0.728 0.408 0.00 0.00 +0.122 C ATOM 5 C LIG 1 0.946 0.655 1.050 0.00 0.00 +0.055 C ENDROOT BRANCH 1 12 ATOM 6 C LIG 1 1.855 5.181 -2.296 0.00 0.00 +0.249 A ATOM 7 N LIG 1 1.185 6.236 -1.704 0.00 0.00 -0.175 NA ATOM 8 C LIG 1 0.327 5.969 -0.752 0.00 0.00 +0.261 A ATOM 9 N LIG 1 0.058 4.616 -0.298 0.00 0.00 -0.192 N ATOM 10 H LIG 1 -0.609 4.425 0.443 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 0.691 3.600 -0.854 0.00 0.00 +0.170 A ATOM 12 N LIG 1 0.733 2.294 -0.740 0.00 0.00 -0.293 N ATOM 13 C LIG 1 1.674 1.803 -1.689 0.00 0.00 +0.180 A ATOM 14 N LIG 1 2.228 2.736 -2.398 0.00 0.00 -0.217 NA ATOM 15 C LIG 1 1.660 3.909 -1.932 0.00 0.00 +0.170 A BRANCH 8 16 ATOM 16 N LIG 1 -0.399 6.919 -0.088 0.00 0.00 -0.086 N ATOM 17 H LIG 1 -1.028 6.622 0.624 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -0.272 7.873 -0.339 0.00 0.00 +0.000 HD ENDBRANCH 8 16 BRANCH 6 19 ATOM 19 O LIG 1 2.758 5.473 -3.300 0.00 0.00 -0.454 OA BRANCH 19 20 ATOM 20 C LIG 1 2.408 6.628 -4.022 0.00 0.00 +0.234 C BRANCH 20 24 ATOM 21 C LIG 1 5.300 7.266 -7.126 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.167 6.491 -7.376 0.00 0.00 -0.000 A ATOM 23 C LIG 1 3.227 6.284 -6.367 0.00 0.00 -0.001 A ATOM 24 C LIG 1 3.420 6.852 -5.107 0.00 0.00 +0.021 A ATOM 25 C LIG 1 4.552 7.627 -4.857 0.00 0.00 -0.001 A ATOM 26 C LIG 1 5.492 7.834 -5.867 0.00 0.00 -0.000 A ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 1 12 BRANCH 2 27 ATOM 27 O LIG 1 -2.213 0.630 -0.527 0.00 0.00 -0.221 OA ATOM 28 H LIG 1 -2.429 0.606 0.420 0.00 0.00 +0.000 HD ENDBRANCH 2 27 BRANCH 3 29 ATOM 29 C LIG 1 -0.602 -2.091 -1.029 0.00 0.00 +0.148 C BRANCH 29 30 ATOM 30 O LIG 1 -0.140 -3.284 -0.420 0.00 0.00 -0.349 OA BRANCH 30 31 ATOM 31 C LIG 1 -0.261 -4.402 -1.293 0.00 0.00 +0.169 C BRANCH 31 32 ATOM 32 C LIG 1 0.243 -5.628 -0.591 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -0.359 -6.050 0.595 0.00 0.00 +0.001 A ATOM 34 C LIG 1 0.109 -7.191 1.247 0.00 0.00 +0.037 A ATOM 35 C LIG 1 1.179 -7.909 0.714 0.00 0.00 +0.139 A ATOM 36 C LIG 1 1.781 -7.487 -0.471 0.00 0.00 +0.037 A ATOM 37 C LIG 1 1.313 -6.347 -1.124 0.00 0.00 +0.001 A BRANCH 35 38 ATOM 38 O LIG 1 1.635 -9.023 1.350 0.00 0.00 -0.471 OA ATOM 39 C LIG 1 0.974 -9.398 2.557 0.00 0.00 +0.253 C ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 3 29 BRANCH 4 40 ATOM 40 O LIG 1 1.421 -1.694 1.354 0.00 0.00 -0.351 OA BRANCH 40 41 ATOM 41 C LIG 1 2.834 -1.684 1.529 0.00 0.00 +0.169 C BRANCH 41 42 ATOM 42 C LIG 1 3.263 -2.991 2.127 0.00 0.00 +0.007 A ATOM 43 C LIG 1 3.894 -3.948 1.333 0.00 0.00 +0.001 A ATOM 44 C LIG 1 4.293 -5.163 1.889 0.00 0.00 +0.037 A ATOM 45 C LIG 1 4.061 -5.421 3.240 0.00 0.00 +0.139 A ATOM 46 C LIG 1 3.430 -4.465 4.035 0.00 0.00 +0.037 A ATOM 47 C LIG 1 3.031 -3.249 3.478 0.00 0.00 +0.001 A BRANCH 45 48 ATOM 48 O LIG 1 4.451 -6.607 3.784 0.00 0.00 -0.471 OA ATOM 49 C LIG 1 5.091 -7.540 2.914 0.00 0.00 +0.253 C ENDBRANCH 45 48 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 15 ENDMDL MODEL 5763 REMARK Name = DCSD006379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.103 -1.123 -1.015 0.00 0.00 +0.180 A ATOM 2 N LIG 1 2.025 0.140 -0.813 0.00 0.00 -0.292 N ATOM 3 C LIG 1 3.247 0.695 -1.518 0.00 0.00 +0.171 A ATOM 4 N LIG 1 3.746 1.864 -1.691 0.00 0.00 -0.192 NA ATOM 5 C LIG 1 4.925 1.934 -2.428 0.00 0.00 +0.261 C ATOM 6 N LIG 1 5.597 0.952 -2.970 0.00 0.00 -0.171 NA ATOM 7 C LIG 1 5.134 -0.340 -2.834 0.00 0.00 +0.302 C ATOM 8 O LIG 1 5.655 -1.351 -3.283 0.00 0.00 -0.263 OA ATOM 9 C LIG 1 3.891 -0.493 -2.067 0.00 0.00 +0.175 A ATOM 10 N LIG 1 3.208 -1.553 -1.764 0.00 0.00 -0.217 NA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 1.054 0.973 -0.100 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -0.084 1.351 -1.046 0.00 0.00 +0.060 C ATOM 13 C LIG 1 -1.087 0.207 -0.907 0.00 0.00 +0.160 C ATOM 14 C LIG 1 -1.056 -0.129 0.593 0.00 0.00 +0.084 C ATOM 15 C LIG 1 0.386 0.149 0.967 0.00 0.00 -0.019 C ATOM 16 C LIG 1 1.004 -0.257 2.084 0.00 0.00 -0.007 C BRANCH 13 17 ATOM 17 O LIG 1 -0.678 -0.905 -1.695 0.00 0.00 -0.223 OA ATOM 18 H LIG 1 -0.641 -0.597 -2.614 0.00 0.00 +0.000 HD ENDBRANCH 13 17 BRANCH 14 19 ATOM 19 C LIG 1 -1.563 -1.530 0.917 0.00 0.00 +0.189 C BRANCH 19 20 ATOM 20 O LIG 1 -1.884 -1.587 2.295 0.00 0.00 -0.220 OA ATOM 21 H LIG 1 -2.203 -2.487 2.476 0.00 0.00 +0.000 HD ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 2 11 BRANCH 5 22 ATOM 22 N LIG 1 5.431 3.205 -2.595 0.00 0.00 -0.086 N ATOM 23 H LIG 1 6.270 3.305 -3.112 0.00 0.00 +0.000 HD ATOM 24 H LIG 1 4.933 3.959 -2.190 0.00 0.00 +0.000 HD ENDBRANCH 5 22 TORSDOF 5 ENDMDL MODEL 5764 REMARK Name = DCSD006380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.437 0.944 -0.545 0.00 0.00 +0.123 C ATOM 2 C LIG 1 -1.041 -0.258 0.223 0.00 0.00 +0.086 C ATOM 3 C LIG 1 0.156 -1.081 0.631 0.00 0.00 +0.147 C ATOM 4 O LIG 1 1.236 -0.362 1.244 0.00 0.00 -0.353 OA ATOM 5 C LIG 1 1.335 -0.645 -0.157 0.00 0.00 +0.145 C ATOM 6 C LIG 1 0.920 0.456 -1.086 0.00 0.00 +0.062 C ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.200 2.021 0.361 0.00 0.00 -0.351 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.368 2.807 0.543 0.00 0.00 +0.169 C BRANCH 8 10 ATOM 9 C LIG 1 -0.948 3.656 2.866 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -1.064 3.921 1.501 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.897 5.222 1.027 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -0.614 6.258 1.917 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -0.499 5.993 3.281 0.00 0.00 +0.139 A ATOM 14 C LIG 1 -0.666 4.692 3.756 0.00 0.00 +0.037 A BRANCH 13 15 ATOM 15 O LIG 1 -0.225 7.004 4.150 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 -0.066 8.310 3.598 0.00 0.00 +0.253 C ENDBRANCH 13 15 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 17 ATOM 17 C LIG 1 -1.969 -1.075 -0.671 0.00 0.00 +0.147 C BRANCH 17 18 ATOM 18 O LIG 1 -2.745 -1.930 0.148 0.00 0.00 -0.349 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.639 -2.728 -0.621 0.00 0.00 +0.169 C BRANCH 19 20 ATOM 20 C LIG 1 -4.429 -3.607 0.303 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -5.763 -3.308 0.579 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -6.498 -4.126 1.438 0.00 0.00 +0.037 A ATOM 23 C LIG 1 -5.899 -5.242 2.021 0.00 0.00 +0.139 A ATOM 24 C LIG 1 -4.564 -5.541 1.745 0.00 0.00 +0.037 A ATOM 25 C LIG 1 -3.830 -4.723 0.886 0.00 0.00 +0.001 A BRANCH 23 26 ATOM 26 O LIG 1 -6.616 -6.041 2.858 0.00 0.00 -0.471 OA ATOM 27 C LIG 1 -7.975 -5.678 3.096 0.00 0.00 +0.253 C ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 2 17 TORSDOF 9 ENDMDL MODEL 5765 REMARK Name = DCSD006381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.087 0.207 -0.907 0.00 0.00 +0.124 C ATOM 2 C LIG 1 -1.056 -0.129 0.593 0.00 0.00 +0.077 C ATOM 3 C LIG 1 0.386 0.149 0.967 0.00 0.00 -0.019 C ATOM 4 C LIG 1 1.054 0.973 -0.100 0.00 0.00 +0.110 C ATOM 5 C LIG 1 1.004 -0.257 2.084 0.00 0.00 -0.007 C ATOM 6 C LIG 1 -0.084 1.351 -1.046 0.00 0.00 +0.057 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.025 0.140 -0.813 0.00 0.00 -0.292 N ATOM 8 C LIG 1 2.822 0.620 -2.009 0.00 0.00 +0.171 A ATOM 9 N LIG 1 2.898 1.716 -2.673 0.00 0.00 -0.192 NA ATOM 10 C LIG 1 3.791 1.735 -3.740 0.00 0.00 +0.261 C ATOM 11 N LIG 1 4.570 0.772 -4.159 0.00 0.00 -0.171 NA ATOM 12 C LIG 1 4.555 -0.442 -3.504 0.00 0.00 +0.302 C ATOM 13 O LIG 1 5.225 -1.426 -3.781 0.00 0.00 -0.263 OA ATOM 14 C LIG 1 3.635 -0.538 -2.364 0.00 0.00 +0.175 A ATOM 15 N LIG 1 3.387 -1.522 -1.555 0.00 0.00 -0.217 NA ATOM 16 C LIG 1 2.420 -1.067 -0.648 0.00 0.00 +0.180 A BRANCH 10 17 ATOM 17 N LIG 1 3.845 2.927 -4.431 0.00 0.00 -0.086 N ATOM 18 H LIG 1 4.467 2.989 -5.199 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 3.261 3.666 -4.126 0.00 0.00 +0.000 HD ENDBRANCH 10 17 ENDBRANCH 4 7 BRANCH 1 20 ATOM 20 O LIG 1 -0.678 -0.905 -1.695 0.00 0.00 -0.351 OA BRANCH 20 21 ATOM 21 C LIG 1 -1.018 -0.727 -3.063 0.00 0.00 +0.169 C BRANCH 21 25 ATOM 22 C LIG 1 0.282 -4.158 -5.287 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -0.997 -4.131 -4.729 0.00 0.00 -0.000 A ATOM 24 C LIG 1 -1.419 -3.015 -4.006 0.00 0.00 -0.002 A ATOM 25 C LIG 1 -0.563 -1.926 -3.841 0.00 0.00 +0.007 A ATOM 26 C LIG 1 0.715 -1.953 -4.398 0.00 0.00 -0.002 A ATOM 27 C LIG 1 1.138 -3.069 -5.121 0.00 0.00 -0.000 A ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 1 20 BRANCH 2 28 ATOM 28 C LIG 1 -1.563 -1.530 0.917 0.00 0.00 +0.149 C BRANCH 28 29 ATOM 29 O LIG 1 -0.776 -2.470 0.207 0.00 0.00 -0.349 OA BRANCH 29 30 ATOM 30 C LIG 1 -0.865 -3.770 0.780 0.00 0.00 +0.169 C BRANCH 30 31 ATOM 31 C LIG 1 -0.012 -4.714 -0.015 0.00 0.00 +0.007 A ATOM 32 C LIG 1 1.327 -4.902 0.329 0.00 0.00 -0.002 A ATOM 33 C LIG 1 2.120 -5.780 -0.410 0.00 0.00 -0.000 A ATOM 34 C LIG 1 1.575 -6.469 -1.493 0.00 0.00 +0.000 A ATOM 35 C LIG 1 0.237 -6.281 -1.838 0.00 0.00 -0.000 A ATOM 36 C LIG 1 -0.557 -5.403 -1.099 0.00 0.00 -0.002 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9 ENDMDL MODEL 5766 REMARK Name = DCSD006382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.031 1.448 0.183 0.00 0.00 +0.121 C ATOM 2 C LIG 1 -0.815 0.415 -0.637 0.00 0.00 +0.177 C ATOM 3 C LIG 1 -0.442 -0.945 -0.038 0.00 0.00 +0.089 C ATOM 4 C LIG 1 1.002 -0.728 0.408 0.00 0.00 +0.122 C ATOM 5 C LIG 1 0.946 0.655 1.050 0.00 0.00 +0.055 C ENDROOT BRANCH 1 12 ATOM 6 C LIG 1 1.855 5.181 -2.296 0.00 0.00 +0.249 A ATOM 7 N LIG 1 1.185 6.236 -1.704 0.00 0.00 -0.175 NA ATOM 8 C LIG 1 0.327 5.969 -0.752 0.00 0.00 +0.261 A ATOM 9 N LIG 1 0.058 4.616 -0.298 0.00 0.00 -0.192 N ATOM 10 H LIG 1 -0.609 4.425 0.443 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 0.691 3.600 -0.854 0.00 0.00 +0.170 A ATOM 12 N LIG 1 0.733 2.294 -0.740 0.00 0.00 -0.293 N ATOM 13 C LIG 1 1.674 1.803 -1.689 0.00 0.00 +0.180 A ATOM 14 N LIG 1 2.228 2.736 -2.398 0.00 0.00 -0.217 NA ATOM 15 C LIG 1 1.660 3.909 -1.932 0.00 0.00 +0.170 A BRANCH 8 16 ATOM 16 N LIG 1 -0.399 6.919 -0.088 0.00 0.00 -0.086 N ATOM 17 H LIG 1 -1.028 6.622 0.624 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -0.272 7.873 -0.339 0.00 0.00 +0.000 HD ENDBRANCH 8 16 BRANCH 6 19 ATOM 19 O LIG 1 2.758 5.473 -3.300 0.00 0.00 -0.454 OA BRANCH 19 20 ATOM 20 C LIG 1 2.408 6.628 -4.022 0.00 0.00 +0.234 C BRANCH 20 24 ATOM 21 C LIG 1 5.300 7.266 -7.126 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.167 6.491 -7.376 0.00 0.00 -0.000 A ATOM 23 C LIG 1 3.227 6.284 -6.367 0.00 0.00 -0.001 A ATOM 24 C LIG 1 3.420 6.852 -5.107 0.00 0.00 +0.021 A ATOM 25 C LIG 1 4.552 7.627 -4.857 0.00 0.00 -0.001 A ATOM 26 C LIG 1 5.492 7.834 -5.867 0.00 0.00 -0.000 A ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 1 12 BRANCH 2 27 ATOM 27 O LIG 1 -2.213 0.630 -0.527 0.00 0.00 -0.221 OA ATOM 28 H LIG 1 -2.429 0.606 0.420 0.00 0.00 +0.000 HD ENDBRANCH 2 27 BRANCH 3 29 ATOM 29 C LIG 1 -0.602 -2.091 -1.029 0.00 0.00 +0.148 C BRANCH 29 30 ATOM 30 O LIG 1 -0.140 -3.284 -0.420 0.00 0.00 -0.349 OA BRANCH 30 31 ATOM 31 C LIG 1 -0.261 -4.402 -1.293 0.00 0.00 +0.169 C BRANCH 31 32 ATOM 32 C LIG 1 0.243 -5.628 -0.591 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -0.633 -6.411 0.161 0.00 0.00 -0.002 A ATOM 34 C LIG 1 -0.165 -7.551 0.814 0.00 0.00 -0.000 A ATOM 35 C LIG 1 1.179 -7.909 0.715 0.00 0.00 +0.000 A ATOM 36 C LIG 1 2.056 -7.126 -0.037 0.00 0.00 -0.000 A ATOM 37 C LIG 1 1.588 -5.986 -0.690 0.00 0.00 -0.002 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 3 29 BRANCH 4 38 ATOM 38 O LIG 1 1.421 -1.694 1.354 0.00 0.00 -0.351 OA BRANCH 38 39 ATOM 39 C LIG 1 2.834 -1.684 1.529 0.00 0.00 +0.169 C BRANCH 39 40 ATOM 40 C LIG 1 3.209 -2.727 2.540 0.00 0.00 +0.007 A ATOM 41 C LIG 1 3.499 -4.027 2.125 0.00 0.00 -0.002 A ATOM 42 C LIG 1 3.849 -4.997 3.064 0.00 0.00 -0.000 A ATOM 43 C LIG 1 3.908 -4.668 4.418 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.618 -3.368 4.833 0.00 0.00 -0.000 A ATOM 45 C LIG 1 3.268 -2.398 3.894 0.00 0.00 -0.002 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 13 ENDMDL MODEL 5767 REMARK Name = DCSD006386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.795 1.160 -0.024 0.00 0.00 +0.405 C ATOM 2 O LIG 1 0.684 2.112 0.746 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 0.146 -0.057 0.134 0.00 0.00 -0.244 N ATOM 4 C LIG 1 -0.869 -0.309 1.161 0.00 0.00 +0.112 C ATOM 5 C LIG 1 -1.347 -1.743 0.878 0.00 0.00 +0.036 C ATOM 6 C LIG 1 -1.020 -1.978 -0.597 0.00 0.00 +0.076 C ATOM 7 C LIG 1 0.274 -1.192 -0.777 0.00 0.00 +0.108 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 1.583 1.182 -1.143 0.00 0.00 -0.429 OA BRANCH 8 9 ATOM 9 C LIG 1 2.296 2.400 -1.387 0.00 0.00 +0.237 C BRANCH 9 11 ATOM 10 C LIG 1 4.273 1.492 -2.635 0.00 0.00 +0.006 A ATOM 11 C LIG 1 3.103 2.252 -2.643 0.00 0.00 +0.022 A ATOM 12 C LIG 1 2.684 2.874 -3.819 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.435 2.737 -4.987 0.00 0.00 +0.075 A ATOM 14 C LIG 1 4.605 1.977 -4.978 0.00 0.00 +0.290 A ATOM 15 C LIG 1 5.024 1.355 -3.802 0.00 0.00 +0.075 A BRANCH 14 16 ATOM 16 N LIG 1 5.369 1.837 -6.167 0.00 0.00 +0.081 N ATOM 17 O LIG 1 4.974 2.405 -7.214 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 6.418 1.149 -6.138 0.00 0.00 -0.576 OA ENDBRANCH 14 16 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 4 19 ATOM 19 C LIG 1 -0.340 -0.174 2.584 0.00 0.00 +0.202 C BRANCH 19 20 ATOM 20 O LIG 1 0.742 -1.073 2.751 0.00 0.00 -0.219 OA ATOM 21 H LIG 1 1.061 -0.969 3.663 0.00 0.00 +0.000 HD ENDBRANCH 19 20 ENDBRANCH 4 19 BRANCH 6 22 ATOM 22 S LIG 1 -2.342 -1.340 -1.687 0.00 0.00 -0.076 S BRANCH 22 23 ATOM 23 C LIG 1 -1.930 -2.178 -3.178 0.00 0.00 +0.199 C ATOM 24 O LIG 1 -0.982 -2.946 -3.291 0.00 0.00 -0.284 OA ATOM 25 C LIG 1 -2.862 -1.855 -4.311 0.00 0.00 +0.085 C ENDBRANCH 22 23 ENDBRANCH 6 22 TORSDOF 8 ENDMDL MODEL 5768 REMARK Name = DCSD006387 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.795 1.160 -0.024 0.00 0.00 +0.405 C ATOM 2 O LIG 1 0.684 2.112 0.746 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 0.146 -0.057 0.134 0.00 0.00 -0.245 N ATOM 4 C LIG 1 -0.869 -0.309 1.161 0.00 0.00 +0.101 C ATOM 5 C LIG 1 -1.347 -1.743 0.878 0.00 0.00 +0.035 C ATOM 6 C LIG 1 -1.020 -1.978 -0.597 0.00 0.00 +0.076 C ATOM 7 C LIG 1 0.274 -1.192 -0.777 0.00 0.00 +0.108 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 1.583 1.182 -1.143 0.00 0.00 -0.429 OA BRANCH 8 9 ATOM 9 C LIG 1 2.296 2.400 -1.387 0.00 0.00 +0.237 C BRANCH 9 11 ATOM 10 C LIG 1 4.273 1.492 -2.635 0.00 0.00 +0.006 A ATOM 11 C LIG 1 3.103 2.252 -2.643 0.00 0.00 +0.022 A ATOM 12 C LIG 1 2.684 2.874 -3.819 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.435 2.737 -4.987 0.00 0.00 +0.075 A ATOM 14 C LIG 1 4.605 1.977 -4.978 0.00 0.00 +0.290 A ATOM 15 C LIG 1 5.024 1.355 -3.802 0.00 0.00 +0.075 A BRANCH 14 16 ATOM 16 N LIG 1 5.369 1.837 -6.167 0.00 0.00 +0.081 N ATOM 17 O LIG 1 4.974 2.405 -7.214 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 6.418 1.149 -6.138 0.00 0.00 -0.576 OA ENDBRANCH 14 16 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 4 19 ATOM 19 C LIG 1 -0.340 -0.174 2.584 0.00 0.00 +0.143 C BRANCH 19 20 ATOM 20 N LIG 1 -1.427 -0.027 3.494 0.00 0.00 -0.112 N ATOM 21 C LIG 1 -2.068 -1.208 4.124 0.00 0.00 +0.424 C ATOM 22 O LIG 1 -3.005 -1.174 4.914 0.00 0.00 -0.225 OA BRANCH 20 23 ATOM 23 S LIG 1 -1.985 1.617 3.845 0.00 0.00 +0.151 S ATOM 24 O LIG 1 -1.578 2.462 2.738 0.00 0.00 -0.135 OA ATOM 25 O LIG 1 -3.361 1.638 4.307 0.00 0.00 -0.135 OA BRANCH 23 26 ATOM 26 N LIG 1 -0.975 1.962 5.193 0.00 0.00 +0.055 NA ATOM 27 H LIG 1 0.033 2.013 4.988 0.00 0.00 +0.000 HD ATOM 28 H LIG 1 -1.144 1.390 6.031 0.00 0.00 +0.000 HD ENDBRANCH 23 26 ENDBRANCH 20 23 BRANCH 21 29 ATOM 29 O LIG 1 -1.473 -2.369 3.705 0.00 0.00 -0.441 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.009 -3.581 4.248 0.00 0.00 +0.138 C ATOM 31 C LIG 1 -1.850 -3.546 5.767 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -1.216 -4.742 3.652 0.00 0.00 +0.044 C ATOM 33 C LIG 1 -3.483 -3.679 3.856 0.00 0.00 +0.044 C ENDBRANCH 29 30 ENDBRANCH 21 29 ENDBRANCH 19 20 ENDBRANCH 4 19 BRANCH 6 34 ATOM 34 S LIG 1 -2.342 -1.340 -1.687 0.00 0.00 -0.076 S BRANCH 34 35 ATOM 35 C LIG 1 -3.454 -2.703 -1.638 0.00 0.00 +0.199 C ATOM 36 O LIG 1 -3.250 -3.729 -1.001 0.00 0.00 -0.284 OA ATOM 37 C LIG 1 -4.689 -2.484 -2.465 0.00 0.00 +0.085 C ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 12 ENDMDL MODEL 5769 REMARK Name = DCSD006389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.085 1.177 -0.996 0.00 0.00 +0.406 C ATOM 2 O LIG 1 -0.380 1.252 -2.132 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -0.037 0.062 -0.179 0.00 0.00 -0.238 N ATOM 4 C LIG 1 0.350 -0.017 1.226 0.00 0.00 +0.156 C ATOM 5 C LIG 1 -0.393 -1.241 1.758 0.00 0.00 +0.043 C ATOM 6 C LIG 1 -0.517 -2.138 0.522 0.00 0.00 +0.080 C ATOM 7 C LIG 1 -0.743 -1.139 -0.608 0.00 0.00 +0.109 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 1.836 -0.209 1.269 0.00 0.00 +0.244 C ATOM 9 O LIG 1 2.467 -0.258 0.210 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 2.417 -0.321 2.533 0.00 0.00 -0.275 N ATOM 11 C LIG 1 1.631 -0.257 3.762 0.00 0.00 +0.115 C ATOM 12 C LIG 1 3.850 -0.509 2.718 0.00 0.00 +0.115 C ENDBRANCH 4 8 BRANCH 6 13 ATOM 13 S LIG 1 -1.854 -3.349 0.661 0.00 0.00 -0.081 S ATOM 14 H LIG 1 -1.379 -3.968 1.751 0.00 0.00 +0.000 HD ENDBRANCH 6 13 BRANCH 1 15 ATOM 15 O LIG 1 0.786 2.186 -0.393 0.00 0.00 -0.429 OA BRANCH 15 16 ATOM 16 C LIG 1 0.963 3.377 -1.167 0.00 0.00 +0.237 C BRANCH 16 18 ATOM 17 C LIG 1 1.191 5.615 -0.059 0.00 0.00 +0.006 A ATOM 18 C LIG 1 1.747 4.372 -0.363 0.00 0.00 +0.022 A ATOM 19 C LIG 1 3.031 4.055 0.080 0.00 0.00 +0.006 A ATOM 20 C LIG 1 3.759 4.980 0.828 0.00 0.00 +0.075 A ATOM 21 C LIG 1 3.204 6.223 1.132 0.00 0.00 +0.290 A ATOM 22 C LIG 1 1.920 6.540 0.689 0.00 0.00 +0.075 A BRANCH 21 23 ATOM 23 N LIG 1 3.945 7.165 1.894 0.00 0.00 +0.081 N ATOM 24 O LIG 1 5.098 6.859 2.283 0.00 0.00 +0.042 OA ATOM 25 O LIG 1 3.426 8.277 2.157 0.00 0.00 -0.576 OA ENDBRANCH 21 23 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 6 ENDMDL MODEL 5770 REMARK Name = DCSD006391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.548 0.432 -1.018 0.00 0.00 +0.007 C ATOM 2 C LIG 1 3.566 0.164 0.102 0.00 0.00 +0.043 C ATOM 3 C LIG 1 4.928 0.760 0.229 0.00 0.00 +0.109 C ATOM 4 N LIG 1 5.449 0.162 1.480 0.00 0.00 -0.260 N ATOM 5 C LIG 1 6.556 -0.400 0.909 0.00 0.00 +0.228 C ATOM 6 O LIG 1 7.430 -1.114 1.347 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 4.440 -0.547 2.084 0.00 0.00 +0.136 C ATOM 8 C LIG 1 6.140 0.127 -0.485 0.00 0.00 +0.136 C ATOM 9 C LIG 1 3.320 -0.563 1.343 0.00 0.00 +0.024 C ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 4.677 -1.271 3.399 0.00 0.00 +0.401 C ATOM 11 O LIG 1 4.950 -0.521 4.375 0.00 0.00 -0.239 OA ATOM 12 O LIG 1 4.569 -2.525 3.340 0.00 0.00 -0.239 OA ENDBRANCH 7 10 BRANCH 8 13 ATOM 13 C LIG 1 7.161 1.011 -1.069 0.00 0.00 +0.158 C ATOM 14 O LIG 1 7.175 1.141 -2.315 0.00 0.00 -0.223 OA ATOM 15 C LIG 1 8.234 1.802 -0.309 0.00 0.00 +0.036 C ENDBRANCH 8 13 BRANCH 9 16 ATOM 16 S LIG 1 1.834 -1.345 1.698 0.00 0.00 -0.116 S BRANCH 16 17 ATOM 17 C LIG 1 1.419 -0.495 3.110 0.00 0.00 +0.071 C ATOM 18 C LIG 1 0.397 -0.807 4.034 0.00 0.00 +0.100 C ATOM 19 N LIG 1 -0.100 0.303 4.863 0.00 0.00 -0.209 NA ATOM 20 C LIG 1 0.680 1.322 4.392 0.00 0.00 +0.150 C ATOM 21 C LIG 1 1.573 0.887 3.370 0.00 0.00 +0.039 C BRANCH 20 22 ATOM 22 C LIG 1 0.562 2.669 4.915 0.00 0.00 +0.242 C ATOM 23 O LIG 1 -0.534 3.071 5.350 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 1.721 3.483 4.908 0.00 0.00 -0.275 N ATOM 25 C LIG 1 3.039 3.036 4.399 0.00 0.00 +0.115 C ATOM 26 C LIG 1 1.823 4.879 5.391 0.00 0.00 +0.115 C ENDBRANCH 20 22 ENDBRANCH 16 17 ENDBRANCH 9 16 TORSDOF 5 ENDMDL MODEL 5771 REMARK Name = DCSD006392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.206 -1.108 -0.953 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -0.762 -0.997 -2.043 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -0.186 -0.119 0.020 0.00 0.00 -0.242 N ATOM 4 C LIG 1 -0.924 1.138 -0.101 0.00 0.00 +0.114 C ATOM 5 C LIG 1 -0.944 1.693 1.328 0.00 0.00 +0.056 C ATOM 6 C LIG 1 0.322 1.126 1.968 0.00 0.00 +0.167 C ATOM 7 C LIG 1 0.473 -0.242 1.319 0.00 0.00 +0.129 C ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 0.469 -2.232 -0.555 0.00 0.00 -0.429 OA BRANCH 8 9 ATOM 9 C LIG 1 0.499 -3.311 -1.495 0.00 0.00 +0.237 C BRANCH 9 11 ATOM 10 C LIG 1 2.663 -4.391 -0.831 0.00 0.00 +0.006 A ATOM 11 C LIG 1 1.271 -4.454 -0.905 0.00 0.00 +0.022 A ATOM 12 C LIG 1 0.598 -5.579 -0.429 0.00 0.00 +0.006 A ATOM 13 C LIG 1 1.316 -6.641 0.120 0.00 0.00 +0.075 A ATOM 14 C LIG 1 2.708 -6.579 0.194 0.00 0.00 +0.290 A ATOM 15 C LIG 1 3.381 -5.454 -0.282 0.00 0.00 +0.075 A BRANCH 14 16 ATOM 16 N LIG 1 3.438 -7.660 0.753 0.00 0.00 +0.081 N ATOM 17 O LIG 1 2.813 -8.662 1.175 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 4.690 -7.583 0.810 0.00 0.00 -0.576 OA ENDBRANCH 14 16 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 4 19 ATOM 19 C LIG 1 -0.264 2.089 -1.097 0.00 0.00 +0.202 C BRANCH 19 20 ATOM 20 O LIG 1 -0.679 1.732 -2.402 0.00 0.00 -0.219 OA ATOM 21 H LIG 1 -0.248 2.350 -3.018 0.00 0.00 +0.000 HD ENDBRANCH 19 20 ENDBRANCH 4 19 BRANCH 6 22 ATOM 22 O LIG 1 1.450 1.929 1.645 0.00 0.00 -0.225 OA BRANCH 22 23 ATOM 23 S LIG 1 2.781 1.822 2.584 0.00 0.00 +0.096 S ATOM 24 O LIG 1 2.492 2.370 3.894 0.00 0.00 -0.146 OA ATOM 25 O LIG 1 3.387 0.516 2.415 0.00 0.00 -0.146 OA ATOM 26 C LIG 1 3.759 3.005 1.693 0.00 0.00 +0.210 C ENDBRANCH 22 23 ENDBRANCH 6 22 TORSDOF 8 ENDMDL MODEL 5772 REMARK Name = DCSD006394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.078 -0.661 0.800 0.00 0.00 +0.406 C ATOM 2 O LIG 1 1.213 -1.801 1.240 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -0.106 -0.165 0.277 0.00 0.00 -0.235 N ATOM 4 C LIG 1 -0.329 1.205 -0.174 0.00 0.00 +0.180 C ATOM 5 C LIG 1 -1.845 1.315 -0.331 0.00 0.00 +0.065 C ATOM 6 C LIG 1 -2.292 -0.120 -0.611 0.00 0.00 +0.167 C ATOM 7 C LIG 1 -1.322 -0.965 0.201 0.00 0.00 +0.129 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 0.323 1.497 -1.512 0.00 0.00 +0.336 C ATOM 9 O LIG 1 1.026 0.701 -2.120 0.00 0.00 -0.248 OA BRANCH 8 10 ATOM 10 O LIG 1 0.003 2.762 -1.909 0.00 0.00 -0.443 OA ATOM 11 C LIG 1 0.557 3.171 -3.163 0.00 0.00 +0.256 C ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 12 ATOM 12 O LIG 1 2.084 0.268 0.769 0.00 0.00 -0.429 OA BRANCH 12 13 ATOM 13 C LIG 1 3.348 -0.159 1.289 0.00 0.00 +0.237 C BRANCH 13 15 ATOM 14 C LIG 1 4.876 1.302 -0.060 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.329 0.971 1.180 0.00 0.00 +0.022 A ATOM 16 C LIG 1 4.694 1.690 2.318 0.00 0.00 +0.006 A ATOM 17 C LIG 1 5.606 2.740 2.216 0.00 0.00 +0.075 A ATOM 18 C LIG 1 6.153 3.071 0.977 0.00 0.00 +0.290 A ATOM 19 C LIG 1 5.788 2.352 -0.161 0.00 0.00 +0.075 A BRANCH 18 20 ATOM 20 N LIG 1 7.082 4.141 0.874 0.00 0.00 +0.081 N ATOM 21 O LIG 1 7.396 4.775 1.909 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 7.562 4.423 -0.251 0.00 0.00 -0.576 OA ENDBRANCH 18 20 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 6 23 ATOM 23 O LIG 1 -2.139 -0.428 -1.992 0.00 0.00 -0.225 OA BRANCH 23 24 ATOM 24 S LIG 1 -3.279 0.088 -3.040 0.00 0.00 +0.096 S ATOM 25 O LIG 1 -4.592 -0.241 -2.524 0.00 0.00 -0.146 OA ATOM 26 O LIG 1 -2.945 1.422 -3.497 0.00 0.00 -0.146 OA ATOM 27 C LIG 1 -2.893 -1.055 -4.342 0.00 0.00 +0.210 C ENDBRANCH 23 24 ENDBRANCH 6 23 TORSDOF 8 ENDMDL MODEL 5773 REMARK Name = DCSD006395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.048 2.065 -0.476 0.00 0.00 +0.007 C ATOM 2 C LIG 1 2.811 1.811 -1.785 0.00 0.00 +0.043 C ATOM 3 C LIG 1 4.279 1.970 -2.006 0.00 0.00 +0.109 C ATOM 4 N LIG 1 4.456 1.587 -3.426 0.00 0.00 -0.264 N ATOM 5 C LIG 1 5.020 2.770 -3.814 0.00 0.00 +0.228 C ATOM 6 O LIG 1 5.370 3.195 -4.892 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 3.265 1.099 -3.903 0.00 0.00 +0.069 C ATOM 8 C LIG 1 4.880 3.339 -2.381 0.00 0.00 +0.136 C ATOM 9 C LIG 1 2.282 1.184 -2.992 0.00 0.00 +0.019 C ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 3.141 0.618 -5.339 0.00 0.00 +0.087 C ATOM 11 O LIG 1 3.849 -0.384 -5.625 0.00 0.00 -0.543 OA ATOM 12 O LIG 1 2.346 1.286 -6.055 0.00 0.00 -0.543 OA ENDBRANCH 7 10 BRANCH 8 13 ATOM 13 C LIG 1 6.181 3.725 -1.810 0.00 0.00 +0.158 C ATOM 14 O LIG 1 6.184 4.576 -0.892 0.00 0.00 -0.223 OA ATOM 15 C LIG 1 7.559 3.193 -2.225 0.00 0.00 +0.036 C ENDBRANCH 8 13 BRANCH 9 16 ATOM 16 S LIG 1 0.640 0.718 -3.168 0.00 0.00 -0.108 S BRANCH 16 17 ATOM 17 C LIG 1 0.864 -0.947 -3.426 0.00 0.00 +0.161 C ATOM 18 C LIG 1 0.187 -1.780 -4.370 0.00 0.00 +0.363 C ATOM 19 N LIG 1 0.314 -3.108 -4.118 0.00 0.00 -0.056 N ATOM 20 N LIG 1 1.230 -3.192 -2.888 0.00 0.00 -0.113 N ATOM 21 C LIG 1 2.151 -4.056 -3.390 0.00 0.00 +0.243 A ATOM 22 N LIG 1 2.130 -4.513 -4.479 0.00 0.00 -0.151 NA ATOM 23 C LIG 1 0.988 -3.878 -4.860 0.00 0.00 +0.428 A ATOM 24 C LIG 1 1.478 -1.897 -2.552 0.00 0.00 +0.192 C ENDBRANCH 16 17 ENDBRANCH 9 16 TORSDOF 4 ENDMDL MODEL 5774 REMARK Name = DCSD006397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.325 -0.689 2.469 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -0.808 -1.922 1.773 0.00 0.00 +0.095 C ATOM 3 N LIG 1 -1.627 -2.819 2.236 0.00 0.00 -0.241 NA ATOM 4 C LIG 1 -2.086 -2.541 3.491 0.00 0.00 +0.116 C ATOM 5 C LIG 1 -1.233 -1.794 4.472 0.00 0.00 +0.100 C ATOM 6 N LIG 1 -2.170 -1.365 5.540 0.00 0.00 -0.241 NA ATOM 7 C LIG 1 -3.285 -1.955 5.220 0.00 0.00 +0.117 C ATOM 8 C LIG 1 -3.318 -2.696 3.963 0.00 0.00 +0.113 C ATOM 9 C LIG 1 -0.542 -0.652 3.795 0.00 0.00 +0.018 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.813 0.503 2.121 0.00 0.00 -0.005 C ATOM 11 C LIG 1 0.394 0.355 1.668 0.00 0.00 +0.056 C ATOM 12 C LIG 1 -0.337 1.698 1.721 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.007 2.550 2.940 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.856 3.311 3.406 0.00 0.00 -0.275 OA ATOM 15 N LIG 1 1.318 2.468 3.381 0.00 0.00 -0.256 N ATOM 16 C LIG 1 1.811 3.390 4.399 0.00 0.00 +0.120 C ATOM 17 C LIG 1 2.195 1.508 2.916 0.00 0.00 +0.063 C ENDBRANCH 1 11 BRANCH 8 18 ATOM 18 N LIG 1 -4.415 -3.254 3.417 0.00 0.00 -0.158 N ATOM 19 H LIG 1 -4.305 -3.749 2.528 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -5.698 -3.205 3.985 0.00 0.00 +0.344 C ATOM 21 O LIG 1 -5.965 -2.643 5.046 0.00 0.00 -0.249 OA ATOM 22 N LIG 1 -6.635 -3.870 3.195 0.00 0.00 -0.187 N ATOM 23 H LIG 1 -6.321 -4.305 2.333 0.00 0.00 +0.000 HD BRANCH 22 24 ATOM 24 C LIG 1 -8.031 -3.970 3.550 0.00 0.00 +0.117 C ATOM 25 C LIG 1 -8.255 -5.042 4.561 0.00 0.00 +0.025 C ENDBRANCH 22 24 ENDBRANCH 8 18 TORSDOF 3 ENDMDL MODEL 5775 REMARK Name = DCSD006398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.114 -2.632 0.842 0.00 0.00 -0.230 N ATOM 2 N LIG 1 6.331 -1.876 1.068 0.00 0.00 -0.166 N ATOM 3 H LIG 1 6.524 -1.021 0.563 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 7.121 -2.487 2.024 0.00 0.00 +0.126 A ATOM 5 C LIG 1 6.443 -3.642 2.438 0.00 0.00 +0.098 A ATOM 6 C LIG 1 5.208 -3.711 1.695 0.00 0.00 +0.172 A ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 4.317 -4.684 1.838 0.00 0.00 -0.107 N ATOM 8 H LIG 1 3.449 -4.752 1.264 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.462 -5.504 2.467 0.00 0.00 +0.000 HD ENDBRANCH 6 7 BRANCH 5 10 ATOM 10 C LIG 1 6.899 -4.577 3.417 0.00 0.00 +0.239 C ATOM 11 O LIG 1 6.265 -5.596 3.760 0.00 0.00 -0.283 OA ENDBRANCH 5 10 BRANCH 1 12 ATOM 12 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.155 C BRANCH 12 14 ATOM 13 C LIG 1 1.650 -2.196 0.498 0.00 0.00 +0.001 A ATOM 14 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.002 A ATOM 15 C LIG 1 3.113 -0.492 1.391 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.034 0.081 2.064 0.00 0.00 +0.037 A ATOM 17 C LIG 1 0.763 -0.484 1.954 0.00 0.00 +0.139 A ATOM 18 C LIG 1 0.572 -1.623 1.171 0.00 0.00 +0.037 A BRANCH 17 19 ATOM 19 O LIG 1 -0.290 0.076 2.609 0.00 0.00 -0.471 OA ATOM 20 C LIG 1 -0.024 1.238 3.392 0.00 0.00 +0.253 C ENDBRANCH 17 19 ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 5 ENDMDL MODEL 5776 REMARK Name = DCSD006399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.426 -3.580 -4.130 0.00 0.00 +0.230 A ATOM 2 O LIG 1 -0.538 -3.213 -3.241 0.00 0.00 -0.435 OA ATOM 3 C LIG 1 0.067 -2.247 -2.491 0.00 0.00 +0.165 A ATOM 4 C LIG 1 1.359 -2.086 -2.970 0.00 0.00 +0.122 A ATOM 5 C LIG 1 2.195 -1.140 -2.360 0.00 0.00 +0.064 A ATOM 6 C LIG 1 1.679 -0.399 -1.287 0.00 0.00 +0.198 A ATOM 7 C LIG 1 0.368 -0.592 -0.834 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -0.479 -1.532 -1.432 0.00 0.00 +0.039 A ATOM 9 N LIG 1 1.573 -2.946 -4.019 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 0.950 -5.058 -6.016 0.00 0.00 +0.008 A ATOM 11 C LIG 1 0.041 -4.606 -5.059 0.00 0.00 +0.056 A ATOM 12 C LIG 1 -1.242 -5.150 -5.004 0.00 0.00 +0.038 A ATOM 13 C LIG 1 -1.616 -6.147 -5.905 0.00 0.00 +0.179 A ATOM 14 F LIG 1 -2.850 -6.667 -5.847 0.00 0.00 -0.201 F ATOM 15 C LIG 1 -0.707 -6.599 -6.862 0.00 0.00 +0.223 A ATOM 16 C LIG 1 0.576 -6.054 -6.917 0.00 0.00 +0.044 A BRANCH 15 17 ATOM 17 O LIG 1 -1.070 -7.572 -7.742 0.00 0.00 -0.284 OA ATOM 18 H LIG 1 -0.334 -7.776 -8.340 0.00 0.00 +0.000 HD ENDBRANCH 15 17 ENDBRANCH 1 11 BRANCH 6 19 ATOM 19 O LIG 1 2.470 0.527 -0.673 0.00 0.00 -0.286 OA ATOM 20 H LIG 1 1.984 0.958 0.046 0.00 0.00 +0.000 HD ENDBRANCH 6 19 BRANCH 8 21 ATOM 21 C LIG 1 -1.840 -1.780 -1.013 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.642 -0.851 -0.498 0.00 0.00 +0.000 C ENDBRANCH 8 21 TORSDOF 4 ENDMDL MODEL 5777 REMARK Name = DCSD006400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.028 0.141 0.747 0.00 0.00 +0.114 C ATOM 2 N LIG 1 -0.584 -1.082 0.798 0.00 0.00 -0.168 NA ATOM 3 N LIG 1 0.417 -1.081 -0.181 0.00 0.00 -0.238 N ATOM 4 C LIG 1 0.598 0.072 -0.814 0.00 0.00 +0.171 C ATOM 5 C LIG 1 -0.331 1.071 -0.253 0.00 0.00 +0.097 C ENDROOT BRANCH 1 8 ATOM 6 C LIG 1 -3.889 0.830 3.156 0.00 0.00 +0.112 A ATOM 7 S LIG 1 -2.855 -0.454 2.678 0.00 0.00 -0.065 S ATOM 8 C LIG 1 -2.093 0.606 1.566 0.00 0.00 +0.070 A ATOM 9 C LIG 1 -2.678 1.853 1.641 0.00 0.00 +0.107 A ATOM 10 N LIG 1 -3.707 1.983 2.552 0.00 0.00 -0.237 NA BRANCH 6 15 ATOM 11 C LIG 1 -5.726 -0.720 6.016 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -6.793 0.162 6.076 0.00 0.00 +0.099 A ATOM 13 N LIG 1 -6.948 1.220 5.250 0.00 0.00 -0.242 NA ATOM 14 C LIG 1 -5.985 1.400 4.318 0.00 0.00 +0.101 A ATOM 15 C LIG 1 -4.880 0.577 4.175 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -4.755 -0.502 5.044 0.00 0.00 +0.005 A ENDBRANCH 6 15 ENDBRANCH 1 8 BRANCH 3 17 ATOM 17 C LIG 1 1.178 -2.291 -0.480 0.00 0.00 +0.088 C ATOM 18 C LIG 1 2.653 -1.994 -0.208 0.00 0.00 +0.025 C ATOM 19 C LIG 1 0.946 -2.631 -1.952 0.00 0.00 +0.025 C ATOM 20 C LIG 1 0.667 -3.408 0.430 0.00 0.00 +0.025 C ENDBRANCH 3 17 BRANCH 4 21 ATOM 21 N LIG 1 1.423 0.390 -1.797 0.00 0.00 -0.107 N ATOM 22 H LIG 1 2.063 -0.302 -2.182 0.00 0.00 +0.000 HD ATOM 23 H LIG 1 1.432 1.331 -2.184 0.00 0.00 +0.000 HD ENDBRANCH 4 21 BRANCH 5 24 ATOM 24 C LIG 1 0.442 2.170 0.381 0.00 0.00 +0.239 C ATOM 25 O LIG 1 0.874 2.119 1.528 0.00 0.00 -0.283 OA ENDBRANCH 5 24 TORSDOF 5 ENDMDL MODEL 5778 REMARK Name = DCSD006401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.764 -0.856 -1.337 0.00 0.00 +0.010 A ATOM 2 C LIG 1 -4.552 -0.121 -1.161 0.00 0.00 +0.059 A ATOM 3 C LIG 1 -3.423 -0.684 -0.401 0.00 0.00 +0.147 A ATOM 4 N LIG 1 -2.336 0.422 -0.476 0.00 0.00 -0.210 N ATOM 5 N LIG 1 -2.836 1.442 -1.175 0.00 0.00 -0.160 NA ATOM 6 N LIG 1 -3.443 -1.847 0.153 0.00 0.00 -0.281 N ATOM 7 C LIG 1 -4.792 -2.707 -0.072 0.00 0.00 +0.262 A ATOM 8 O LIG 1 -4.820 -3.832 0.398 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.118 1.089 -1.548 0.00 0.00 +0.133 A ATOM 10 I LIG 1 -5.160 2.448 -2.644 0.00 0.00 -0.019 I ATOM 11 C LIG 1 -5.900 -2.086 -0.830 0.00 0.00 +0.061 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 -0.971 0.372 0.072 0.00 0.00 +0.223 C ATOM 13 O LIG 1 0.006 1.128 -0.650 0.00 0.00 -0.334 OA ATOM 14 C LIG 1 1.319 0.982 -0.109 0.00 0.00 +0.144 C ATOM 15 C LIG 1 1.371 1.502 1.321 0.00 0.00 +0.032 C ATOM 16 C LIG 1 0.329 0.804 2.185 0.00 0.00 +0.007 C ATOM 17 C LIG 1 -1.046 0.858 1.523 0.00 0.00 +0.056 C ENDBRANCH 4 12 BRANCH 6 18 ATOM 18 C LIG 1 -2.403 -2.499 0.965 0.00 0.00 +0.111 C BRANCH 18 19 ATOM 19 C LIG 1 -1.475 -3.293 0.059 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -0.389 -4.024 0.834 0.00 0.00 +0.002 C ENDBRANCH 18 19 ENDBRANCH 6 18 TORSDOF 3 ENDMDL MODEL 5779 REMARK Name = DCSD006402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.134 1.558 -2.706 0.00 0.00 +0.009 A ATOM 2 C LIG 1 -4.265 0.945 -1.760 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -2.873 1.373 -1.584 0.00 0.00 +0.147 A ATOM 4 N LIG 1 -2.336 0.422 -0.476 0.00 0.00 -0.210 N ATOM 5 N LIG 1 -3.332 -0.394 -0.113 0.00 0.00 -0.164 NA ATOM 6 N LIG 1 -2.336 2.329 -2.259 0.00 0.00 -0.281 N ATOM 7 C LIG 1 -3.293 3.026 -3.365 0.00 0.00 +0.262 A ATOM 8 O LIG 1 -2.800 3.910 -4.046 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.425 -0.051 -0.880 0.00 0.00 +0.123 A ATOM 10 C LIG 1 -4.691 2.553 -3.485 0.00 0.00 +0.061 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -0.971 0.372 0.072 0.00 0.00 +0.223 C ATOM 12 O LIG 1 -0.875 -0.038 1.440 0.00 0.00 -0.334 OA ATOM 13 C LIG 1 0.465 0.001 1.930 0.00 0.00 +0.144 C ATOM 14 C LIG 1 1.349 -0.962 1.151 0.00 0.00 +0.032 C ATOM 15 C LIG 1 1.289 -0.659 -0.342 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -0.159 -0.575 -0.818 0.00 0.00 +0.056 C ENDBRANCH 4 11 BRANCH 6 17 ATOM 17 C LIG 1 -0.976 2.882 -2.167 0.00 0.00 +0.111 C BRANCH 17 18 ATOM 18 C LIG 1 -0.954 4.012 -1.149 0.00 0.00 +0.025 C ATOM 19 C LIG 1 0.419 4.656 -1.023 0.00 0.00 +0.002 C ENDBRANCH 17 18 ENDBRANCH 6 17 TORSDOF 3 ENDMDL MODEL 5780 REMARK Name = DCSD006403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.241 0.317 -0.312 0.00 0.00 +0.051 C ATOM 2 C LIG 1 1.570 -1.040 -0.628 0.00 0.00 +0.026 C ATOM 3 C LIG 1 0.405 -1.362 0.307 0.00 0.00 +0.097 C ATOM 4 N LIG 1 -0.557 -0.262 0.346 0.00 0.00 -0.246 N ATOM 5 C LIG 1 -0.004 1.050 0.693 0.00 0.00 +0.097 C ATOM 6 C LIG 1 -1.917 -0.504 0.129 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -2.387 -1.603 -0.162 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 1.156 1.417 -0.234 0.00 0.00 +0.026 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 3.230 0.664 -1.440 0.00 0.00 +0.251 C BRANCH 9 10 ATOM 10 N LIG 1 4.234 -0.338 -1.510 0.00 0.00 -0.028 N ATOM 11 H LIG 1 3.890 -1.286 -1.700 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 5.621 -0.205 -1.323 0.00 0.00 +0.413 C ATOM 13 N LIG 1 6.331 0.856 -1.069 0.00 0.00 +0.211 NA BRANCH 12 15 ATOM 14 C LIG 1 6.941 -1.869 -2.661 0.00 0.00 +0.012 A ATOM 15 C LIG 1 6.426 -1.472 -1.427 0.00 0.00 +0.118 A ATOM 16 C LIG 1 6.657 -2.250 -0.292 0.00 0.00 +0.150 A ATOM 17 F LIG 1 6.166 -1.878 0.899 0.00 0.00 -0.204 F ATOM 18 C LIG 1 7.403 -3.424 -0.391 0.00 0.00 +0.059 A ATOM 19 C LIG 1 7.918 -3.821 -1.625 0.00 0.00 +0.142 A ATOM 20 F LIG 1 8.635 -4.949 -1.720 0.00 0.00 -0.204 F ATOM 21 C LIG 1 7.687 -3.043 -2.760 0.00 0.00 +0.030 A ENDBRANCH 12 15 BRANCH 13 22 ATOM 22 O LIG 1 7.689 0.581 -0.948 0.00 0.00 -0.011 OA ATOM 23 H LIG 1 8.053 1.463 -0.764 0.00 0.00 +0.000 HD ENDBRANCH 13 22 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 1 24 ATOM 24 C LIG 1 3.033 0.239 1.007 0.00 0.00 +0.004 C BRANCH 24 25 ATOM 25 C LIG 1 3.680 1.562 1.309 0.00 0.00 +0.000 C ATOM 26 C LIG 1 2.928 2.577 2.118 0.00 0.00 +0.000 C ATOM 27 C LIG 1 4.107 1.866 2.715 0.00 0.00 +0.000 C ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 6 28 ATOM 28 O LIG 1 -2.684 0.621 0.275 0.00 0.00 -0.442 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.092 0.456 0.068 0.00 0.00 +0.138 C ATOM 30 C LIG 1 -4.321 -0.030 -1.362 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -4.752 1.816 0.286 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -4.615 -0.564 1.079 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 9 ENDMDL MODEL 5781 REMARK Name = DCSD006404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.033 1.015 -1.839 0.00 0.00 -0.304 N ATOM 2 C LIG 1 -1.155 1.920 -2.103 0.00 0.00 +0.112 C ATOM 3 C LIG 1 -2.067 2.026 -0.881 0.00 0.00 +0.118 C ATOM 4 N LIG 1 -1.341 2.404 0.332 0.00 0.00 -0.242 N ATOM 5 C LIG 1 0.093 2.133 0.353 0.00 0.00 +0.118 C ATOM 6 C LIG 1 -1.964 2.981 1.441 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -1.383 3.292 2.479 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 0.448 0.889 -0.459 0.00 0.00 +0.112 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 1.217 0.146 -5.199 0.00 0.00 +0.005 A ATOM 10 C LIG 1 1.825 -1.083 -4.943 0.00 0.00 +0.071 A ATOM 11 C LIG 1 1.813 -1.612 -3.653 0.00 0.00 +0.005 A ATOM 12 C LIG 1 1.193 -0.913 -2.618 0.00 0.00 +0.015 A ATOM 13 C LIG 1 0.585 0.316 -2.873 0.00 0.00 +0.048 A ATOM 14 C LIG 1 0.596 0.845 -4.163 0.00 0.00 +0.015 A BRANCH 10 15 ATOM 15 C LIG 1 2.488 -1.832 -6.050 0.00 0.00 +0.419 C ATOM 16 F LIG 1 1.937 -3.064 -6.254 0.00 0.00 -0.166 F ATOM 17 F LIG 1 3.819 -2.057 -5.837 0.00 0.00 -0.166 F ATOM 18 F LIG 1 2.423 -1.197 -7.257 0.00 0.00 -0.166 F ENDBRANCH 10 15 ENDBRANCH 1 13 BRANCH 6 19 ATOM 19 O LIG 1 -3.310 3.158 1.251 0.00 0.00 -0.442 OA BRANCH 19 20 ATOM 20 C LIG 1 -4.029 3.738 2.344 0.00 0.00 +0.138 C ATOM 21 C LIG 1 -3.890 2.822 3.559 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -5.493 3.852 1.923 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -3.443 5.120 2.633 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 6 19 TORSDOF 4 ENDMDL MODEL 5782 REMARK Name = DCSD006405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.538 -1.798 1.248 0.00 0.00 +0.116 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.047 -0.373 1.280 0.00 0.00 +0.023 C ATOM 3 C LIG 1 1.321 -0.284 0.410 0.00 0.00 +0.021 C ATOM 4 C LIG 1 1.032 -0.370 -1.087 0.00 0.00 +0.096 C ATOM 5 N LIG 1 0.050 0.685 -1.470 0.00 0.00 -0.159 NA ATOM 6 C LIG 1 -1.240 0.554 -0.734 0.00 0.00 +0.096 C ATOM 7 C LIG 1 -0.987 0.655 0.768 0.00 0.00 +0.021 C BRANCH 5 8 ATOM 8 S LIG 1 -0.094 0.973 -3.154 0.00 0.00 +0.044 S ATOM 9 O LIG 1 -0.964 2.110 -3.356 0.00 0.00 -0.157 OA ATOM 10 O LIG 1 1.221 0.904 -3.750 0.00 0.00 -0.157 OA BRANCH 8 11 ATOM 11 C LIG 1 -0.985 -0.490 -3.615 0.00 0.00 +0.169 C ATOM 12 C LIG 1 -1.269 -0.521 -5.100 0.00 0.00 +0.029 C ENDBRANCH 8 11 ENDBRANCH 5 8 BRANCH 2 13 ATOM 13 C LIG 1 0.409 -0.042 2.740 0.00 0.00 +0.002 C BRANCH 13 14 ATOM 14 C LIG 1 1.441 -1.005 3.256 0.00 0.00 +0.000 C ATOM 15 C LIG 1 2.896 -0.679 3.090 0.00 0.00 +0.000 C ATOM 16 C LIG 1 2.266 -0.626 4.451 0.00 0.00 +0.000 C ENDBRANCH 13 14 ENDBRANCH 2 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 C LIG 1 -1.788 -2.707 3.189 0.00 0.00 +0.266 C ATOM 18 O LIG 1 -0.906 -3.486 3.541 0.00 0.00 -0.268 OA ATOM 19 N LIG 1 -1.684 -1.854 2.084 0.00 0.00 -0.202 N ATOM 20 H LIG 1 -2.499 -1.284 1.831 0.00 0.00 +0.000 HD BRANCH 17 26 ATOM 21 C LIG 1 -5.464 -2.946 3.967 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -5.494 -2.602 5.318 0.00 0.00 +0.031 A ATOM 23 C LIG 1 -4.309 -2.288 5.984 0.00 0.00 +0.157 A ATOM 24 F LIG 1 -4.350 -1.958 7.283 0.00 0.00 -0.203 F ATOM 25 C LIG 1 -3.094 -2.319 5.299 0.00 0.00 +0.121 A ATOM 26 C LIG 1 -3.064 -2.664 3.948 0.00 0.00 +0.074 A ATOM 27 C LIG 1 -4.249 -2.978 3.282 0.00 0.00 +0.006 A BRANCH 25 28 ATOM 28 N LIG 1 -1.904 -1.999 5.990 0.00 0.00 -0.126 N ATOM 29 H LIG 1 -1.949 -1.802 6.968 0.00 0.00 +0.000 HD ATOM 30 H LIG 1 -1.031 -2.068 5.510 0.00 0.00 +0.000 HD ENDBRANCH 25 28 ENDBRANCH 17 26 ENDBRANCH 1 19 TORSDOF 8 ENDMDL MODEL 5783 REMARK Name = DCSD006406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.000 -1.704 2.528 0.00 0.00 +0.021 A ATOM 2 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.055 A ATOM 3 C LIG 1 2.282 0.339 2.672 0.00 0.00 +0.099 A ATOM 4 C LIG 1 2.088 0.363 4.053 0.00 0.00 +0.083 A ATOM 5 C LIG 1 1.351 -0.647 4.672 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -1.680 3.909 0.00 0.00 +0.076 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.304 N ATOM 8 C LIG 1 3.097 -1.444 0.003 0.00 0.00 +0.108 C ATOM 9 C LIG 1 3.427 -0.967 -1.413 0.00 0.00 +0.094 C ATOM 10 N LIG 1 2.257 -1.080 -2.293 0.00 0.00 -0.269 NA ATOM 11 C LIG 1 2.599 -0.674 -3.656 0.00 0.00 +0.090 C ATOM 12 C LIG 1 1.159 -0.257 -1.770 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.754 -0.709 -0.365 0.00 0.00 +0.108 C ENDBRANCH 2 7 BRANCH 3 14 ATOM 14 C LIG 1 3.066 1.419 2.043 0.00 0.00 +0.389 C ATOM 15 O LIG 1 2.449 2.472 1.637 0.00 0.00 -0.240 OA ATOM 16 O LIG 1 4.338 1.268 1.923 0.00 0.00 -0.240 OA ENDBRANCH 3 14 BRANCH 5 17 ATOM 17 N LIG 1 1.154 -0.623 6.078 0.00 0.00 +0.081 N ATOM 18 O LIG 1 1.652 0.315 6.746 0.00 0.00 +0.042 OA ATOM 19 O LIG 1 0.487 -1.541 6.614 0.00 0.00 -0.576 OA ENDBRANCH 5 17 TORSDOF 3 ENDMDL MODEL 5784 REMARK Name = DCSD006407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.037 0.839 1.006 0.00 0.00 -0.269 NA ATOM 2 C LIG 1 -1.414 -0.455 0.424 0.00 0.00 +0.072 C ATOM 3 C LIG 1 -0.794 -0.638 -0.965 0.00 0.00 +0.020 C ATOM 4 C LIG 1 0.741 -0.477 -0.965 0.00 0.00 +0.033 C ATOM 5 C LIG 1 1.103 0.834 -0.236 0.00 0.00 +0.020 C ATOM 6 C LIG 1 0.420 0.968 1.128 0.00 0.00 +0.072 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.679 1.022 2.308 0.00 0.00 +0.099 C BRANCH 7 11 ATOM 8 C LIG 1 -2.048 5.168 3.349 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -3.069 4.533 2.642 0.00 0.00 -0.000 A ATOM 10 C LIG 1 -2.949 3.185 2.304 0.00 0.00 -0.003 A ATOM 11 C LIG 1 -1.808 2.472 2.673 0.00 0.00 -0.006 A ATOM 12 C LIG 1 -0.787 3.108 3.380 0.00 0.00 -0.003 A ATOM 13 C LIG 1 -0.907 4.456 3.718 0.00 0.00 -0.000 A ENDBRANCH 7 11 ENDBRANCH 1 7 BRANCH 4 14 ATOM 14 C LIG 1 1.414 -1.684 -0.283 0.00 0.00 +0.182 C BRANCH 14 15 ATOM 15 O LIG 1 2.811 -1.492 -0.339 0.00 0.00 -0.220 OA ATOM 16 H LIG 1 3.227 -2.258 0.094 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 4 14 BRANCH 4 17 ATOM 17 C LIG 1 1.246 -0.409 -2.417 0.00 0.00 +0.003 C BRANCH 17 18 ATOM 18 C LIG 1 0.875 -1.662 -3.163 0.00 0.00 +0.000 C ATOM 19 C LIG 1 1.624 -2.020 -4.413 0.00 0.00 +0.000 C ATOM 20 C LIG 1 1.824 -2.824 -3.162 0.00 0.00 +0.000 C ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 6 ENDMDL MODEL 5785 REMARK Name = DCSD006408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.198 0.286 -1.043 0.00 0.00 +0.104 C ATOM 2 N LIG 1 -0.266 1.379 -0.514 0.00 0.00 -0.034 NA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.447 -1.196 0.530 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.473 -0.274 -0.516 0.00 0.00 +0.044 A ATOM 5 C LIG 1 2.692 0.123 -1.067 0.00 0.00 +0.144 A ATOM 6 F LIG 1 2.728 1.009 -2.072 0.00 0.00 -0.204 F ATOM 7 C LIG 1 3.885 -0.402 -0.571 0.00 0.00 +0.059 A ATOM 8 C LIG 1 3.859 -1.325 0.475 0.00 0.00 +0.142 A ATOM 9 F LIG 1 5.005 -1.830 0.951 0.00 0.00 -0.204 F ATOM 10 C LIG 1 2.640 -1.722 1.025 0.00 0.00 +0.030 A ENDBRANCH 1 4 BRANCH 1 11 ATOM 11 C LIG 1 -0.483 -0.438 -2.170 0.00 0.00 +0.047 C ATOM 12 C LIG 1 -1.868 -0.930 -1.743 0.00 0.00 +0.025 C ATOM 13 C LIG 1 -2.891 0.205 -1.675 0.00 0.00 +0.089 C ATOM 14 N LIG 1 -2.953 0.948 -2.934 0.00 0.00 -0.218 NA ATOM 15 H LIG 1 -3.643 1.694 -2.850 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -1.654 1.528 -3.273 0.00 0.00 +0.089 C ATOM 17 C LIG 1 -0.577 0.451 -3.411 0.00 0.00 +0.025 C ENDBRANCH 1 11 BRANCH 2 18 ATOM 18 O LIG 1 0.567 1.847 0.504 0.00 0.00 -0.143 OA ATOM 19 H LIG 1 0.095 2.648 0.789 0.00 0.00 +0.000 HD ENDBRANCH 2 18 TORSDOF 3 ENDMDL MODEL 5786 REMARK Name = DCSD006409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.003 0.794 -1.764 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.147 0.569 -2.762 0.00 0.00 +0.025 C ATOM 3 C LIG 1 -0.196 -0.883 -3.232 0.00 0.00 +0.096 C ATOM 4 N LIG 1 -0.322 -1.787 -2.052 0.00 0.00 -0.159 NA ATOM 5 C LIG 1 0.827 -1.645 -1.110 0.00 0.00 +0.096 C ATOM 6 C LIG 1 0.896 -0.208 -0.600 0.00 0.00 +0.025 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 3.409 3.147 -2.078 0.00 0.00 +0.007 A ATOM 8 C LIG 1 2.144 3.140 -1.471 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.087 2.228 -1.289 0.00 0.00 +0.100 A ATOM 10 N LIG 1 0.069 2.758 -0.606 0.00 0.00 -0.081 NA ATOM 11 O LIG 1 0.457 4.062 -0.323 0.00 0.00 -0.354 OA ATOM 12 C LIG 1 1.695 4.288 -0.841 0.00 0.00 +0.179 A ATOM 13 C LIG 1 2.419 5.474 -0.762 0.00 0.00 +0.070 A ATOM 14 C LIG 1 3.678 5.466 -1.372 0.00 0.00 +0.143 A ATOM 15 F LIG 1 4.432 6.574 -1.334 0.00 0.00 -0.204 F ATOM 16 C LIG 1 4.166 4.326 -2.018 0.00 0.00 +0.030 A ENDBRANCH 1 9 BRANCH 4 17 ATOM 17 S LIG 1 -0.777 -3.400 -2.411 0.00 0.00 +0.044 S ATOM 18 O LIG 1 -0.989 -4.110 -1.170 0.00 0.00 -0.157 OA ATOM 19 O LIG 1 -1.776 -3.377 -3.457 0.00 0.00 -0.157 OA BRANCH 17 20 ATOM 20 C LIG 1 0.746 -3.971 -3.119 0.00 0.00 +0.169 C BRANCH 20 21 ATOM 21 C LIG 1 0.645 -5.425 -3.549 0.00 0.00 +0.027 C ATOM 22 C LIG 1 1.955 -5.923 -4.138 0.00 0.00 +0.002 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 4 17 TORSDOF 4 ENDMDL MODEL 5787 REMARK Name = DCSD006411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.538 -1.798 1.248 0.00 0.00 +0.116 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.047 -0.373 1.280 0.00 0.00 +0.023 C ATOM 3 C LIG 1 1.321 -0.284 0.410 0.00 0.00 +0.021 C ATOM 4 C LIG 1 1.032 -0.370 -1.087 0.00 0.00 +0.096 C ATOM 5 N LIG 1 0.050 0.685 -1.470 0.00 0.00 -0.159 NA ATOM 6 C LIG 1 -1.240 0.554 -0.734 0.00 0.00 +0.096 C ATOM 7 C LIG 1 -0.987 0.655 0.768 0.00 0.00 +0.021 C BRANCH 5 8 ATOM 8 S LIG 1 -0.094 0.973 -3.154 0.00 0.00 +0.044 S ATOM 9 O LIG 1 -0.964 2.110 -3.356 0.00 0.00 -0.157 OA ATOM 10 O LIG 1 1.221 0.904 -3.750 0.00 0.00 -0.157 OA BRANCH 8 11 ATOM 11 C LIG 1 -0.985 -0.490 -3.615 0.00 0.00 +0.169 C ATOM 12 C LIG 1 -1.269 -0.521 -5.100 0.00 0.00 +0.029 C ENDBRANCH 8 11 ENDBRANCH 5 8 BRANCH 2 13 ATOM 13 C LIG 1 0.409 -0.042 2.740 0.00 0.00 +0.002 C BRANCH 13 14 ATOM 14 C LIG 1 -0.810 -0.132 3.616 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -0.811 0.566 4.944 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -1.658 1.089 3.821 0.00 0.00 +0.000 C ENDBRANCH 13 14 ENDBRANCH 2 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 C LIG 1 0.933 -3.773 0.940 0.00 0.00 +0.268 C ATOM 18 O LIG 1 0.573 -4.008 -0.210 0.00 0.00 -0.268 OA ATOM 19 N LIG 1 0.439 -2.716 1.715 0.00 0.00 -0.202 N ATOM 20 H LIG 1 0.755 -2.639 2.688 0.00 0.00 +0.000 HD BRANCH 17 24 ATOM 21 C LIG 1 3.826 -6.300 2.816 0.00 0.00 +0.079 A ATOM 22 C LIG 1 3.728 -4.955 3.175 0.00 0.00 +0.290 A ATOM 23 C LIG 1 2.782 -4.137 2.558 0.00 0.00 +0.083 A ATOM 24 C LIG 1 1.934 -4.662 1.584 0.00 0.00 +0.100 A ATOM 25 C LIG 1 2.032 -6.007 1.225 0.00 0.00 +0.201 A ATOM 26 C LIG 1 2.978 -6.825 1.841 0.00 0.00 +0.049 A BRANCH 22 27 ATOM 27 N LIG 1 4.591 -4.421 4.168 0.00 0.00 +0.081 N ATOM 28 O LIG 1 4.487 -3.209 4.476 0.00 0.00 +0.042 OA ATOM 29 O LIG 1 5.434 -5.176 4.710 0.00 0.00 -0.576 OA ENDBRANCH 22 27 BRANCH 25 30 ATOM 30 O LIG 1 1.212 -6.539 0.275 0.00 0.00 -0.286 OA ATOM 31 H LIG 1 1.413 -7.479 0.149 0.00 0.00 +0.000 HD ENDBRANCH 25 30 ENDBRANCH 17 24 ENDBRANCH 1 19 TORSDOF 9 ENDMDL MODEL 5788 REMARK Name = DCSD006412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.241 0.317 -0.312 0.00 0.00 +0.024 C ATOM 2 C LIG 1 1.570 -1.040 -0.628 0.00 0.00 +0.023 C ATOM 3 C LIG 1 0.405 -1.362 0.307 0.00 0.00 +0.097 C ATOM 4 N LIG 1 -0.557 -0.262 0.346 0.00 0.00 -0.246 N ATOM 5 C LIG 1 -0.004 1.050 0.693 0.00 0.00 +0.097 C ATOM 6 C LIG 1 -1.917 -0.504 0.129 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -2.387 -1.603 -0.162 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 1.156 1.417 -0.234 0.00 0.00 +0.023 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 3.230 0.664 -1.440 0.00 0.00 +0.117 C BRANCH 9 14 ATOM 10 N LIG 1 1.862 2.690 -4.183 0.00 0.00 -0.160 N ATOM 11 H LIG 1 1.238 1.928 -4.435 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 2.709 2.465 -3.094 0.00 0.00 +0.344 C ATOM 13 O LIG 1 3.531 3.252 -2.630 0.00 0.00 -0.249 OA ATOM 14 N LIG 1 2.512 1.175 -2.553 0.00 0.00 -0.187 N ATOM 15 H LIG 1 1.807 0.571 -2.992 0.00 0.00 +0.000 HD BRANCH 10 17 ATOM 16 C LIG 1 2.594 4.935 -4.686 0.00 0.00 +0.018 A ATOM 17 C LIG 1 1.765 3.854 -4.981 0.00 0.00 +0.086 A ATOM 18 C LIG 1 0.866 3.934 -6.044 0.00 0.00 +0.074 A ATOM 19 CL LIG 1 -0.178 2.617 -6.444 0.00 0.00 -0.081 Cl ATOM 20 C LIG 1 0.796 5.096 -6.812 0.00 0.00 +0.024 A ATOM 21 C LIG 1 1.625 6.178 -6.517 0.00 0.00 +0.059 A ATOM 22 CL LIG 1 1.540 7.613 -7.464 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 2.525 6.098 -5.454 0.00 0.00 +0.013 A ENDBRANCH 10 17 ENDBRANCH 9 14 ENDBRANCH 1 9 BRANCH 1 24 ATOM 24 C LIG 1 3.033 0.239 1.007 0.00 0.00 +0.002 C BRANCH 24 25 ATOM 25 C LIG 1 4.109 -0.808 0.911 0.00 0.00 +0.000 C ATOM 26 C LIG 1 4.694 -1.373 2.172 0.00 0.00 +0.000 C ATOM 27 C LIG 1 3.797 -2.219 1.316 0.00 0.00 +0.000 C ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 6 28 ATOM 28 O LIG 1 -2.684 0.621 0.275 0.00 0.00 -0.442 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.092 0.456 0.068 0.00 0.00 +0.138 C ATOM 30 C LIG 1 -4.321 -0.030 -1.362 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -4.752 1.816 0.286 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -4.615 -0.564 1.079 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 7 ENDMDL MODEL 5789 REMARK Name = DCSD006413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.007 A ATOM 2 C LIG 1 4.115 -2.208 -1.483 0.00 0.00 +0.082 A ATOM 3 C LIG 1 5.205 -2.789 -2.131 0.00 0.00 +0.082 A ATOM 4 C LIG 1 6.220 -3.388 -1.385 0.00 0.00 +0.290 A ATOM 5 C LIG 1 6.145 -3.406 0.008 0.00 0.00 +0.075 A ATOM 6 C LIG 1 5.055 -2.825 0.655 0.00 0.00 +0.006 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 2.970 -0.290 0.990 0.00 0.00 -0.000 A ATOM 8 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.793 -2.398 0.900 0.00 0.00 -0.000 A ATOM 10 C LIG 1 0.715 -1.824 1.573 0.00 0.00 +0.004 A ATOM 11 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.071 A ATOM 12 C LIG 1 1.892 0.283 1.663 0.00 0.00 +0.004 A BRANCH 11 13 ATOM 13 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.419 C ATOM 14 F LIG 1 -0.659 -0.492 3.860 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -1.557 0.093 1.968 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -0.203 1.447 2.986 0.00 0.00 -0.166 F ENDBRANCH 11 13 ENDBRANCH 1 8 BRANCH 4 17 ATOM 17 N LIG 1 7.331 -3.980 -2.043 0.00 0.00 +0.081 N ATOM 18 O LIG 1 7.379 -3.953 -3.297 0.00 0.00 +0.042 OA ATOM 19 O LIG 1 8.233 -4.513 -1.354 0.00 0.00 -0.576 OA ENDBRANCH 4 17 BRANCH 2 20 ATOM 20 C LIG 1 3.075 -1.592 -2.300 0.00 0.00 +0.342 C ATOM 21 O LIG 1 1.890 -1.944 -2.300 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 O LIG 1 3.576 -0.576 -3.063 0.00 0.00 -0.441 OA ATOM 23 C LIG 1 2.649 0.111 -3.911 0.00 0.00 +0.256 C ENDBRANCH 20 22 ENDBRANCH 2 20 TORSDOF 5 ENDMDL MODEL 5790 REMARK Name = DCSD006415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.021 -1.973 -0.698 0.00 0.00 +0.065 C ATOM 2 C LIG 1 0.899 -2.718 0.631 0.00 0.00 +0.029 C ATOM 3 C LIG 1 -0.531 -2.756 1.171 0.00 0.00 +0.097 C ATOM 4 N LIG 1 -1.463 -3.214 0.138 0.00 0.00 -0.246 N ATOM 5 C LIG 1 -1.456 -2.432 -1.096 0.00 0.00 +0.097 C ATOM 6 C LIG 1 -2.333 -4.297 0.289 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -3.134 -4.667 -0.568 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.054 -2.384 -1.703 0.00 0.00 +0.029 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 0.937 -0.476 -0.449 0.00 0.00 +0.175 C ATOM 10 O LIG 1 0.750 -0.086 0.699 0.00 0.00 -0.291 OA BRANCH 9 12 ATOM 11 C LIG 1 2.255 0.370 -2.366 0.00 0.00 +0.007 A ATOM 12 C LIG 1 1.082 0.404 -1.611 0.00 0.00 +0.062 A ATOM 13 C LIG 1 0.051 1.275 -1.964 0.00 0.00 +0.145 A ATOM 14 F LIG 1 -1.080 1.316 -1.245 0.00 0.00 -0.204 F ATOM 15 C LIG 1 0.192 2.111 -3.071 0.00 0.00 +0.059 A ATOM 16 C LIG 1 1.365 2.077 -3.826 0.00 0.00 +0.142 A ATOM 17 F LIG 1 1.500 2.881 -4.889 0.00 0.00 -0.204 F ATOM 18 C LIG 1 2.396 1.207 -3.473 0.00 0.00 +0.030 A ENDBRANCH 9 12 ENDBRANCH 1 9 BRANCH 6 19 ATOM 19 O LIG 1 -2.203 -4.914 1.505 0.00 0.00 -0.442 OA BRANCH 19 20 ATOM 20 C LIG 1 -3.061 -6.037 1.738 0.00 0.00 +0.138 C ATOM 21 C LIG 1 -4.512 -5.566 1.657 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -2.748 -6.572 3.134 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -2.772 -7.098 0.678 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 6 19 TORSDOF 4 ENDMDL MODEL 5791 REMARK Name = DCSD006416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.172 3.208 5.454 0.00 0.00 +0.021 A ATOM 2 C LIG 1 0.198 2.386 4.910 0.00 0.00 +0.099 A ATOM 3 N LIG 1 0.388 1.081 4.613 0.00 0.00 -0.237 NA ATOM 4 C LIG 1 1.616 0.579 4.874 0.00 0.00 +0.117 A ATOM 5 C LIG 1 2.657 1.316 5.415 0.00 0.00 +0.103 A ATOM 6 C LIG 1 2.422 2.655 5.708 0.00 0.00 +0.010 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.988 0.747 5.691 0.00 0.00 +0.390 C ATOM 8 O LIG 1 4.883 0.794 4.768 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 4.208 0.223 6.846 0.00 0.00 -0.240 OA ENDBRANCH 5 7 BRANCH 4 10 ATOM 10 S LIG 1 1.822 -1.147 4.466 0.00 0.00 -0.067 S BRANCH 10 11 ATOM 11 C LIG 1 0.572 -1.895 5.510 0.00 0.00 +0.042 A ATOM 12 C LIG 1 -0.487 -2.646 5.001 0.00 0.00 +0.064 A ATOM 13 CL LIG 1 -0.701 -2.928 3.307 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -1.427 -3.203 5.867 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -1.308 -3.010 7.243 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -0.249 -2.259 7.753 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 -0.103 -2.020 9.451 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 0.691 -1.702 6.886 0.00 0.00 +0.019 A ENDBRANCH 10 11 ENDBRANCH 4 10 TORSDOF 3 ENDMDL MODEL 5792 REMARK Name = DCSD006417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.076 2.405 2.510 0.00 0.00 +0.079 A ATOM 2 C LIG 1 4.870 2.552 1.817 0.00 0.00 +0.290 A ATOM 3 C LIG 1 3.942 1.503 1.746 0.00 0.00 +0.081 A ATOM 4 C LIG 1 4.257 0.296 2.389 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.174 A ATOM 6 N LIG 1 4.422 -1.788 3.300 0.00 0.00 -0.062 NA ATOM 7 O LIG 1 5.561 -1.055 3.609 0.00 0.00 -0.352 OA ATOM 8 C LIG 1 5.460 0.188 3.064 0.00 0.00 +0.178 A ATOM 9 C LIG 1 6.403 1.208 3.155 0.00 0.00 +0.047 A ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.288 N ATOM 11 C LIG 1 1.232 -0.484 2.423 0.00 0.00 +0.111 C ATOM 12 C LIG 1 0.115 -0.643 1.392 0.00 0.00 +0.110 C ATOM 13 N LIG 1 -0.198 -2.052 1.156 0.00 0.00 -0.214 NA ATOM 14 H LIG 1 -0.938 -2.119 0.458 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 0.988 -2.755 0.669 0.00 0.00 +0.110 C ATOM 16 C LIG 1 2.136 -2.675 1.675 0.00 0.00 +0.111 C ENDBRANCH 5 10 BRANCH 2 17 ATOM 17 N LIG 1 4.577 3.785 1.175 0.00 0.00 +0.081 N ATOM 18 O LIG 1 3.492 3.905 0.557 0.00 0.00 +0.042 OA ATOM 19 O LIG 1 5.412 4.718 1.244 0.00 0.00 -0.576 OA ENDBRANCH 2 17 TORSDOF 2 ENDMDL MODEL 5793 REMARK Name = DCSD006418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.008 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.091 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.077 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.017 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.976 -2.280 2.726 0.00 0.00 +0.343 C ATOM 8 O LIG 1 4.353 -1.940 3.854 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 4.538 -3.294 2.001 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 5.630 -3.992 2.609 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 3 7 BRANCH 4 11 ATOM 11 N LIG 1 1.738 -1.088 4.087 0.00 0.00 -0.211 N ATOM 12 H LIG 1 2.200 -1.888 4.507 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 1.163 -0.205 5.020 0.00 0.00 +0.082 A ATOM 14 C LIG 1 0.683 -0.661 6.248 0.00 0.00 +0.073 A ATOM 15 CL LIG 1 0.769 -2.329 6.688 0.00 0.00 -0.081 Cl ATOM 16 C LIG 1 0.118 0.238 7.153 0.00 0.00 +0.014 A ATOM 17 C LIG 1 0.033 1.592 6.829 0.00 0.00 +0.012 A ATOM 18 C LIG 1 0.512 2.048 5.601 0.00 0.00 +0.059 A ATOM 19 CL LIG 1 0.407 3.719 5.203 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 1.078 1.149 4.697 0.00 0.00 +0.029 A ENDBRANCH 11 13 ENDBRANCH 4 11 TORSDOF 4 ENDMDL MODEL 5794 REMARK Name = DCSD006419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.114 -2.632 0.842 0.00 0.00 -0.193 N ATOM 2 N LIG 1 5.125 -3.791 1.702 0.00 0.00 -0.061 N ATOM 3 H LIG 1 4.391 -4.487 1.740 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 6.229 -3.899 2.490 0.00 0.00 -0.119 NA ATOM 5 C LIG 1 6.950 -2.801 2.146 0.00 0.00 +0.237 A ATOM 6 C LIG 1 6.298 -2.008 1.143 0.00 0.00 +0.304 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 8.215 -2.552 2.776 0.00 0.00 +0.366 C ATOM 8 O LIG 1 8.959 -1.577 2.537 0.00 0.00 -0.243 OA BRANCH 7 9 ATOM 9 O LIG 1 8.538 -3.520 3.698 0.00 0.00 -0.444 OA BRANCH 9 10 ATOM 10 C LIG 1 9.780 -3.382 4.397 0.00 0.00 +0.209 C ATOM 11 C LIG 1 9.938 -4.544 5.355 0.00 0.00 +0.051 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 6 12 ATOM 12 O LIG 1 6.736 -0.869 0.587 0.00 0.00 -0.264 OA ATOM 13 H LIG 1 7.604 -0.606 0.951 0.00 0.00 +0.000 HD ENDBRANCH 6 12 BRANCH 1 14 ATOM 14 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.159 C BRANCH 14 16 ATOM 15 C LIG 1 2.025 -2.440 1.307 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 17 C LIG 1 2.737 -0.248 0.582 0.00 0.00 +0.001 A ATOM 18 C LIG 1 1.658 0.325 1.255 0.00 0.00 +0.037 A ATOM 19 C LIG 1 0.762 -0.485 1.954 0.00 0.00 +0.139 A ATOM 20 C LIG 1 0.946 -1.867 1.980 0.00 0.00 +0.037 A BRANCH 19 21 ATOM 21 O LIG 1 -0.291 0.074 2.609 0.00 0.00 -0.471 OA ATOM 22 C LIG 1 -0.420 1.493 2.541 0.00 0.00 +0.253 C ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 5795 REMARK Name = DCSD006420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.047 -0.373 1.280 0.00 0.00 +0.021 C ATOM 2 C LIG 1 1.321 -0.284 0.410 0.00 0.00 +0.021 C ATOM 3 C LIG 1 1.032 -0.370 -1.087 0.00 0.00 +0.096 C ATOM 4 N LIG 1 0.050 0.685 -1.470 0.00 0.00 -0.159 NA ATOM 5 C LIG 1 -1.240 0.554 -0.734 0.00 0.00 +0.096 C ATOM 6 C LIG 1 -0.987 0.655 0.768 0.00 0.00 +0.021 C ENDROOT BRANCH 4 7 ATOM 7 S LIG 1 -0.094 0.973 -3.154 0.00 0.00 +0.044 S ATOM 8 O LIG 1 -0.964 2.110 -3.356 0.00 0.00 -0.157 OA ATOM 9 O LIG 1 1.221 0.904 -3.750 0.00 0.00 -0.157 OA BRANCH 7 10 ATOM 10 C LIG 1 -0.985 -0.490 -3.615 0.00 0.00 +0.169 C ATOM 11 C LIG 1 -1.269 -0.521 -5.100 0.00 0.00 +0.029 C ENDBRANCH 7 10 ENDBRANCH 4 7 BRANCH 1 12 ATOM 12 C LIG 1 0.409 -0.042 2.740 0.00 0.00 +0.002 C BRANCH 12 14 ATOM 13 C LIG 1 -1.658 1.089 3.821 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -0.810 -0.132 3.616 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -0.811 0.566 4.944 0.00 0.00 +0.000 C ENDBRANCH 12 14 ENDBRANCH 1 12 BRANCH 1 16 ATOM 16 C LIG 1 -0.538 -1.798 1.248 0.00 0.00 +0.109 C BRANCH 16 17 ATOM 17 N LIG 1 0.439 -2.716 1.715 0.00 0.00 -0.131 NA ATOM 18 H LIG 1 0.155 -3.624 2.074 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 1.423 -2.563 1.508 0.00 0.00 +0.000 HD ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 6 ENDMDL MODEL 5796 REMARK Name = DCSD006421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.375 -0.394 1.223 0.00 0.00 +0.082 C ATOM 2 C LIG 1 0.534 0.836 1.008 0.00 0.00 +0.033 C ATOM 3 C LIG 1 1.265 0.813 -0.334 0.00 0.00 +0.097 C ATOM 4 N LIG 1 0.276 0.681 -1.441 0.00 0.00 -0.159 NA ATOM 5 C LIG 1 -0.535 -0.565 -1.329 0.00 0.00 +0.097 C ATOM 6 C LIG 1 -1.296 -0.566 -0.005 0.00 0.00 +0.033 C ENDROOT BRANCH 4 7 ATOM 7 S LIG 1 0.881 1.022 -3.008 0.00 0.00 +0.044 S ATOM 8 O LIG 1 -0.218 0.993 -3.946 0.00 0.00 -0.157 OA ATOM 9 O LIG 1 1.780 2.151 -2.922 0.00 0.00 -0.157 OA BRANCH 7 10 ATOM 10 C LIG 1 1.856 -0.439 -3.257 0.00 0.00 +0.169 C ATOM 11 C LIG 1 2.540 -0.425 -4.606 0.00 0.00 +0.029 C ENDBRANCH 7 10 ENDBRANCH 4 7 BRANCH 1 12 ATOM 12 C LIG 1 -1.213 -0.166 2.423 0.00 0.00 +0.071 C ATOM 13 N LIG 1 -1.870 0.013 3.363 0.00 0.00 -0.196 NA ENDBRANCH 1 12 BRANCH 1 14 ATOM 14 C LIG 1 0.463 -1.662 1.464 0.00 0.00 +0.014 C BRANCH 14 15 ATOM 15 C LIG 1 1.316 -1.504 2.692 0.00 0.00 +0.001 C ATOM 16 C LIG 1 2.515 -2.388 2.870 0.00 0.00 +0.000 C ATOM 17 C LIG 1 2.696 -0.931 2.558 0.00 0.00 +0.000 C ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 5 ENDMDL MODEL 5797 REMARK Name = DCSD006422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.538 -1.798 1.248 0.00 0.00 +0.116 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.047 -0.373 1.280 0.00 0.00 +0.023 C ATOM 3 C LIG 1 1.321 -0.284 0.410 0.00 0.00 +0.021 C ATOM 4 C LIG 1 1.032 -0.370 -1.087 0.00 0.00 +0.096 C ATOM 5 N LIG 1 0.050 0.685 -1.470 0.00 0.00 -0.159 NA ATOM 6 C LIG 1 -1.240 0.554 -0.734 0.00 0.00 +0.096 C ATOM 7 C LIG 1 -0.987 0.655 0.768 0.00 0.00 +0.021 C BRANCH 5 8 ATOM 8 S LIG 1 -0.094 0.973 -3.154 0.00 0.00 +0.044 S ATOM 9 O LIG 1 -0.964 2.110 -3.356 0.00 0.00 -0.157 OA ATOM 10 O LIG 1 1.221 0.904 -3.750 0.00 0.00 -0.157 OA BRANCH 8 11 ATOM 11 C LIG 1 -0.985 -0.490 -3.615 0.00 0.00 +0.169 C ATOM 12 C LIG 1 -1.269 -0.521 -5.100 0.00 0.00 +0.029 C ENDBRANCH 8 11 ENDBRANCH 5 8 BRANCH 2 13 ATOM 13 C LIG 1 0.409 -0.042 2.740 0.00 0.00 +0.002 C BRANCH 13 14 ATOM 14 C LIG 1 1.441 -1.005 3.256 0.00 0.00 +0.000 C ATOM 15 C LIG 1 2.896 -0.679 3.090 0.00 0.00 +0.000 C ATOM 16 C LIG 1 2.266 -0.626 4.451 0.00 0.00 +0.000 C ENDBRANCH 13 14 ENDBRANCH 2 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 C LIG 1 -1.788 -2.707 3.189 0.00 0.00 +0.266 C ATOM 18 O LIG 1 -0.906 -3.486 3.541 0.00 0.00 -0.268 OA ATOM 19 N LIG 1 -1.684 -1.854 2.084 0.00 0.00 -0.202 N ATOM 20 H LIG 1 -2.499 -1.284 1.831 0.00 0.00 +0.000 HD BRANCH 17 26 ATOM 21 C LIG 1 -5.464 -2.948 3.961 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -5.497 -2.604 5.312 0.00 0.00 +0.013 A ATOM 23 C LIG 1 -4.314 -2.290 5.981 0.00 0.00 +0.074 A ATOM 24 CL LIG 1 -4.405 -1.869 7.655 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -3.098 -2.320 5.299 0.00 0.00 +0.104 A ATOM 26 C LIG 1 -3.064 -2.664 3.948 0.00 0.00 +0.073 A ATOM 27 C LIG 1 -4.247 -2.978 3.279 0.00 0.00 +0.006 A BRANCH 25 28 ATOM 28 N LIG 1 -1.892 -2.003 5.970 0.00 0.00 -0.127 N ATOM 29 H LIG 1 -1.921 -1.804 6.947 0.00 0.00 +0.000 HD ATOM 30 H LIG 1 -1.030 -2.077 5.473 0.00 0.00 +0.000 HD ENDBRANCH 25 28 ENDBRANCH 17 26 ENDBRANCH 1 19 TORSDOF 8 ENDMDL MODEL 5798 REMARK Name = DCSD006423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.538 -1.798 1.248 0.00 0.00 +0.116 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.047 -0.373 1.280 0.00 0.00 +0.023 C ATOM 3 C LIG 1 1.321 -0.284 0.410 0.00 0.00 +0.021 C ATOM 4 C LIG 1 1.032 -0.370 -1.087 0.00 0.00 +0.096 C ATOM 5 N LIG 1 0.050 0.685 -1.470 0.00 0.00 -0.159 NA ATOM 6 C LIG 1 -1.240 0.554 -0.734 0.00 0.00 +0.096 C ATOM 7 C LIG 1 -0.987 0.655 0.768 0.00 0.00 +0.021 C BRANCH 5 8 ATOM 8 S LIG 1 -0.094 0.973 -3.154 0.00 0.00 +0.044 S ATOM 9 O LIG 1 -0.964 2.110 -3.356 0.00 0.00 -0.157 OA ATOM 10 O LIG 1 1.221 0.904 -3.750 0.00 0.00 -0.157 OA BRANCH 8 11 ATOM 11 C LIG 1 -0.985 -0.490 -3.615 0.00 0.00 +0.169 C ATOM 12 C LIG 1 -1.269 -0.521 -5.100 0.00 0.00 +0.029 C ENDBRANCH 8 11 ENDBRANCH 5 8 BRANCH 2 13 ATOM 13 C LIG 1 0.409 -0.042 2.740 0.00 0.00 +0.002 C BRANCH 13 14 ATOM 14 C LIG 1 1.441 -1.005 3.256 0.00 0.00 +0.000 C ATOM 15 C LIG 1 2.896 -0.679 3.090 0.00 0.00 +0.000 C ATOM 16 C LIG 1 2.266 -0.626 4.451 0.00 0.00 +0.000 C ENDBRANCH 13 14 ENDBRANCH 2 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 C LIG 1 -1.788 -2.707 3.189 0.00 0.00 +0.266 C ATOM 18 O LIG 1 -0.906 -3.486 3.541 0.00 0.00 -0.268 OA ATOM 19 N LIG 1 -1.684 -1.854 2.084 0.00 0.00 -0.202 N ATOM 20 H LIG 1 -2.499 -1.284 1.831 0.00 0.00 +0.000 HD BRANCH 17 23 ATOM 21 C LIG 1 -4.308 -2.286 5.985 0.00 0.00 +0.019 A ATOM 22 C LIG 1 -3.093 -2.318 5.299 0.00 0.00 +0.093 A ATOM 23 C LIG 1 -3.064 -2.664 3.948 0.00 0.00 +0.073 A ATOM 24 C LIG 1 -4.250 -2.977 3.283 0.00 0.00 +0.017 A ATOM 25 C LIG 1 -5.464 -2.945 3.968 0.00 0.00 +0.058 A ATOM 26 CL LIG 1 -6.926 -3.332 3.148 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 -5.493 -2.599 5.319 0.00 0.00 +0.013 A BRANCH 22 28 ATOM 28 N LIG 1 -1.905 -1.995 5.991 0.00 0.00 -0.128 N ATOM 29 H LIG 1 -1.042 -1.973 5.488 0.00 0.00 +0.000 HD ATOM 30 H LIG 1 -1.962 -1.704 6.944 0.00 0.00 +0.000 HD ENDBRANCH 22 28 ENDBRANCH 17 23 ENDBRANCH 1 19 TORSDOF 8 ENDMDL MODEL 5799 REMARK Name = DCSD006424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.799 3.422 -0.795 0.00 0.00 +0.268 C ATOM 2 O LIG 1 2.852 4.320 0.041 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.698 2.580 -0.973 0.00 0.00 -0.202 N ATOM 4 H LIG 1 1.718 1.899 -1.738 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 5.483 4.008 -3.396 0.00 0.00 +0.043 A ATOM 6 C LIG 1 4.397 4.228 -2.549 0.00 0.00 +0.200 A ATOM 7 C LIG 1 3.952 3.208 -1.706 0.00 0.00 +0.095 A ATOM 8 C LIG 1 4.594 1.970 -1.711 0.00 0.00 +0.019 A ATOM 9 C LIG 1 5.681 1.751 -2.558 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 6.471 0.222 -2.565 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 6.125 2.770 -3.400 0.00 0.00 +0.015 A BRANCH 6 12 ATOM 12 O LIG 1 3.784 5.445 -2.557 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 3.050 5.454 -1.923 0.00 0.00 +0.000 HD ENDBRANCH 6 12 ENDBRANCH 1 7 BRANCH 3 14 ATOM 14 C LIG 1 0.510 2.677 -0.193 0.00 0.00 +0.116 C BRANCH 14 15 ATOM 15 C LIG 1 0.629 1.791 1.044 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -0.610 1.932 1.939 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -0.530 1.004 3.147 0.00 0.00 +0.096 C ATOM 18 N LIG 1 -0.357 -0.404 2.687 0.00 0.00 -0.159 NA ATOM 19 C LIG 1 0.883 -0.581 1.877 0.00 0.00 +0.096 C ATOM 20 C LIG 1 0.825 0.322 0.648 0.00 0.00 +0.021 C BRANCH 18 21 ATOM 21 S LIG 1 -0.626 -1.603 3.883 0.00 0.00 +0.044 S ATOM 22 O LIG 1 -1.758 -1.206 4.690 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.554 -2.905 3.259 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 0.845 -1.373 4.848 0.00 0.00 +0.169 C ATOM 25 C LIG 1 0.893 -2.327 6.020 0.00 0.00 +0.029 C ENDBRANCH 21 24 ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 3 14 TORSDOF 6 ENDMDL MODEL 5800 REMARK Name = DCSD006425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.799 3.422 -0.795 0.00 0.00 +0.268 C ATOM 2 O LIG 1 2.852 4.320 0.041 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.698 2.580 -0.973 0.00 0.00 -0.202 N ATOM 4 H LIG 1 1.718 1.899 -1.738 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 4.199 1.927 -2.200 0.00 0.00 +0.009 A ATOM 6 C LIG 1 3.952 3.208 -1.706 0.00 0.00 +0.094 A ATOM 7 C LIG 1 4.784 4.268 -2.070 0.00 0.00 +0.201 A ATOM 8 C LIG 1 5.862 4.046 -2.927 0.00 0.00 +0.054 A ATOM 9 C LIG 1 6.108 2.765 -3.421 0.00 0.00 +0.061 A ATOM 10 CL LIG 1 7.438 2.491 -4.479 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 5.276 1.706 -3.058 0.00 0.00 +0.012 A BRANCH 7 12 ATOM 12 O LIG 1 4.561 5.526 -1.597 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 5.228 6.138 -1.946 0.00 0.00 +0.000 HD ENDBRANCH 7 12 ENDBRANCH 1 6 BRANCH 3 14 ATOM 14 C LIG 1 0.510 2.677 -0.193 0.00 0.00 +0.116 C BRANCH 14 15 ATOM 15 C LIG 1 0.629 1.791 1.044 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -0.610 1.932 1.939 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -0.530 1.004 3.147 0.00 0.00 +0.096 C ATOM 18 N LIG 1 -0.357 -0.404 2.687 0.00 0.00 -0.159 NA ATOM 19 C LIG 1 0.883 -0.581 1.877 0.00 0.00 +0.096 C ATOM 20 C LIG 1 0.825 0.322 0.648 0.00 0.00 +0.021 C BRANCH 18 21 ATOM 21 S LIG 1 -0.626 -1.603 3.883 0.00 0.00 +0.044 S ATOM 22 O LIG 1 -1.758 -1.206 4.690 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.554 -2.905 3.259 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 0.845 -1.373 4.848 0.00 0.00 +0.169 C ATOM 25 C LIG 1 0.893 -2.327 6.020 0.00 0.00 +0.029 C ENDBRANCH 21 24 ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 3 14 TORSDOF 6 ENDMDL MODEL 5801 REMARK Name = DCSD006426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.103 -0.019 0.434 0.00 0.00 -0.000 A ATOM 2 C LIG 1 3.106 0.469 1.264 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.810 1.385 2.289 0.00 0.00 -0.008 A ATOM 4 C LIG 1 3.948 1.843 3.164 0.00 0.00 +0.029 C ATOM 5 C LIG 1 3.603 3.131 3.886 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.245 2.988 4.551 0.00 0.00 +0.099 C ATOM 7 N LIG 1 1.171 2.740 3.569 0.00 0.00 -0.255 N ATOM 8 C LIG 1 -0.073 3.395 3.664 0.00 0.00 +0.255 C ATOM 9 O LIG 1 -1.035 3.267 2.908 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.480 1.819 2.496 0.00 0.00 +0.050 A ATOM 11 C LIG 1 0.483 1.294 1.655 0.00 0.00 +0.015 A ATOM 12 C LIG 1 0.792 0.391 0.632 0.00 0.00 +0.001 A ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -0.269 4.352 4.772 0.00 0.00 +0.078 A ATOM 14 C LIG 1 0.039 5.700 4.681 0.00 0.00 +0.120 A ATOM 15 BR LIG 1 0.755 6.417 3.065 0.00 0.00 -0.028 Br ATOM 16 N LIG 1 -0.135 6.586 5.687 0.00 0.00 -0.237 NA ATOM 17 C LIG 1 -0.642 6.093 6.839 0.00 0.00 +0.099 A ATOM 18 C LIG 1 -0.981 4.764 7.032 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -0.788 3.883 5.973 0.00 0.00 +0.008 A ENDBRANCH 8 13 TORSDOF 1 ENDMDL MODEL 5802 REMARK Name = DCSD006427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.258 -2.145 6.135 0.00 0.00 -0.117 N ATOM 2 H LIG 1 1.878 -1.378 6.676 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.828 -3.219 6.838 0.00 0.00 +0.091 A ATOM 4 C LIG 1 3.366 -4.301 6.141 0.00 0.00 +0.022 A ATOM 5 C LIG 1 3.932 -5.368 6.840 0.00 0.00 +0.073 A ATOM 6 C LIG 1 3.960 -5.352 8.234 0.00 0.00 +0.008 A ATOM 7 C LIG 1 3.422 -4.269 8.930 0.00 0.00 +0.073 A ATOM 8 C LIG 1 2.856 -3.203 8.232 0.00 0.00 +0.022 A BRANCH 5 9 ATOM 9 C LIG 1 4.507 -6.525 6.095 0.00 0.00 +0.419 C ATOM 10 F LIG 1 5.525 -6.160 5.263 0.00 0.00 -0.166 F ATOM 11 F LIG 1 3.600 -7.171 5.304 0.00 0.00 -0.166 F ATOM 12 F LIG 1 5.026 -7.494 6.906 0.00 0.00 -0.166 F ENDBRANCH 5 9 BRANCH 7 13 ATOM 13 C LIG 1 3.453 -4.252 10.421 0.00 0.00 +0.419 C ATOM 14 F LIG 1 2.206 -4.185 10.971 0.00 0.00 -0.166 F ATOM 15 F LIG 1 4.140 -3.193 10.942 0.00 0.00 -0.166 F ATOM 16 F LIG 1 4.036 -5.359 10.970 0.00 0.00 -0.166 F ENDBRANCH 7 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 17 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.100 C ATOM 18 N LIG 1 2.294 -2.115 4.789 0.00 0.00 -0.159 NA BRANCH 17 22 ATOM 19 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 20 C LIG 1 2.450 -2.103 0.587 0.00 0.00 +0.000 A ATOM 21 C LIG 1 2.407 -2.125 1.981 0.00 0.00 +0.002 A ATOM 22 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 23 C LIG 1 1.235 -0.011 1.977 0.00 0.00 +0.002 A ATOM 24 C LIG 1 1.278 0.010 0.583 0.00 0.00 +0.000 A ENDBRANCH 17 22 BRANCH 17 25 ATOM 25 C LIG 1 1.097 0.034 4.866 0.00 0.00 +0.019 A ATOM 26 C LIG 1 1.848 1.146 5.249 0.00 0.00 +0.002 A ATOM 27 C LIG 1 1.238 2.198 5.932 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -0.123 2.139 6.232 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -0.874 1.027 5.849 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -0.264 -0.025 5.166 0.00 0.00 +0.002 A ENDBRANCH 17 25 ENDBRANCH 1 18 TORSDOF 6 ENDMDL MODEL 5803 REMARK Name = DCSD006428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.117 -0.639 -2.870 0.00 0.00 +0.002 A ATOM 2 C LIG 1 1.746 -0.317 -1.737 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.964 -0.061 -0.501 0.00 0.00 +0.101 A ATOM 4 N LIG 1 1.610 0.253 0.584 0.00 0.00 -0.202 NA ATOM 5 C LIG 1 0.934 0.498 1.748 0.00 0.00 +0.336 C ATOM 6 O LIG 1 1.462 0.800 2.812 0.00 0.00 -0.260 OA ATOM 7 C LIG 1 -0.554 0.400 1.757 0.00 0.00 +0.319 C ATOM 8 O LIG 1 -1.207 0.605 2.763 0.00 0.00 -0.262 OA ATOM 9 N LIG 1 -1.301 0.022 0.440 0.00 0.00 -0.292 N ATOM 10 C LIG 1 -0.555 -0.185 -0.594 0.00 0.00 +0.080 A ATOM 11 C LIG 1 -1.126 -0.551 -1.920 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -0.311 -0.755 -2.960 0.00 0.00 +0.002 A ENDROOT BRANCH 9 13 ATOM 13 C LIG 1 -2.779 -0.069 0.476 0.00 0.00 +0.089 C ATOM 14 C LIG 1 -3.422 -1.347 0.026 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -3.409 -0.986 1.482 0.00 0.00 +0.025 C ENDBRANCH 9 13 TORSDOF 1 ENDMDL MODEL 5804 REMARK Name = DCSD006429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.103 -0.019 0.434 0.00 0.00 -0.000 A ATOM 2 C LIG 1 3.106 0.469 1.264 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.810 1.385 2.289 0.00 0.00 -0.008 A ATOM 4 C LIG 1 3.948 1.843 3.164 0.00 0.00 +0.029 C ATOM 5 C LIG 1 3.603 3.131 3.886 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.245 2.988 4.551 0.00 0.00 +0.099 C ATOM 7 N LIG 1 1.171 2.740 3.569 0.00 0.00 -0.254 N ATOM 8 C LIG 1 -0.073 3.395 3.664 0.00 0.00 +0.271 C ATOM 9 O LIG 1 -0.822 3.696 2.736 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 1.480 1.819 2.496 0.00 0.00 +0.050 A ATOM 11 C LIG 1 0.483 1.294 1.655 0.00 0.00 +0.015 A ATOM 12 C LIG 1 0.792 0.391 0.632 0.00 0.00 +0.001 A ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -0.550 3.784 5.007 0.00 0.00 +0.141 A ATOM 14 N LIG 1 -0.716 2.742 5.851 0.00 0.00 -0.239 NA ATOM 15 C LIG 1 -1.152 3.042 7.096 0.00 0.00 +0.099 A ATOM 16 C LIG 1 -1.428 4.327 7.532 0.00 0.00 +0.021 A ATOM 17 C LIG 1 -1.245 5.373 6.634 0.00 0.00 +0.010 A ATOM 18 C LIG 1 -0.798 5.105 5.345 0.00 0.00 +0.057 A ATOM 19 BR LIG 1 -0.555 6.536 4.133 0.00 0.00 -0.047 Br ENDBRANCH 8 13 TORSDOF 1 ENDMDL MODEL 5805 REMARK Name = DCSD006430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.248 -1.835 -0.011 0.00 0.00 +0.059 C ATOM 2 C LIG 1 1.018 -3.279 0.533 0.00 0.00 +0.029 C ATOM 3 C LIG 1 -0.253 -3.935 -0.015 0.00 0.00 +0.097 C ATOM 4 N LIG 1 -1.427 -3.085 0.199 0.00 0.00 -0.246 N ATOM 5 C LIG 1 -1.302 -1.700 -0.253 0.00 0.00 +0.097 C ATOM 6 C LIG 1 -2.649 -3.556 0.693 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -3.669 -2.875 0.783 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.051 -1.043 0.328 0.00 0.00 +0.029 C ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 2.204 -0.487 -3.430 0.00 0.00 +0.003 A ATOM 10 C LIG 1 1.871 -0.522 -2.080 0.00 0.00 +0.015 A ATOM 11 C LIG 1 1.620 -1.758 -1.506 0.00 0.00 +0.060 A ATOM 12 N LIG 1 1.679 -2.930 -2.177 0.00 0.00 -0.248 NA ATOM 13 C LIG 1 2.006 -2.857 -3.487 0.00 0.00 +0.098 A ATOM 14 C LIG 1 2.275 -1.673 -4.154 0.00 0.00 +0.021 A ENDBRANCH 1 11 BRANCH 1 15 ATOM 15 C LIG 1 2.424 -1.215 0.776 0.00 0.00 +0.121 C BRANCH 15 16 ATOM 16 N LIG 1 3.611 -1.957 0.523 0.00 0.00 -0.201 N ATOM 17 H LIG 1 3.603 -2.964 0.712 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 4.758 -1.395 -0.048 0.00 0.00 +0.267 C ATOM 19 O LIG 1 4.854 -0.217 -0.383 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 5.907 -2.309 -0.272 0.00 0.00 +0.082 A ATOM 21 C LIG 1 6.396 -2.531 -1.560 0.00 0.00 +0.064 A ATOM 22 CL LIG 1 5.699 -1.760 -2.940 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 7.475 -3.393 -1.757 0.00 0.00 +0.023 A ATOM 24 C LIG 1 8.064 -4.033 -0.666 0.00 0.00 +0.060 A ATOM 25 CL LIG 1 9.395 -5.097 -0.908 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 7.574 -3.812 0.621 0.00 0.00 +0.030 A ATOM 27 C LIG 1 6.496 -2.950 0.818 0.00 0.00 +0.095 A BRANCH 27 28 ATOM 28 N LIG 1 6.018 -2.741 2.131 0.00 0.00 -0.128 N ATOM 29 H LIG 1 5.216 -2.162 2.269 0.00 0.00 +0.000 HD ATOM 30 H LIG 1 6.431 -3.251 2.884 0.00 0.00 +0.000 HD ENDBRANCH 27 28 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 BRANCH 6 31 ATOM 31 O LIG 1 -2.594 -4.872 1.070 0.00 0.00 -0.442 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.808 -5.431 1.585 0.00 0.00 +0.138 C ATOM 33 C LIG 1 -4.212 -4.650 2.834 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -3.529 -6.892 1.933 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -4.886 -5.331 0.507 0.00 0.00 +0.044 C ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 7 ENDMDL MODEL 5806 REMARK Name = DCSD006431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.248 -1.835 -0.011 0.00 0.00 +0.059 C ATOM 2 C LIG 1 1.018 -3.279 0.533 0.00 0.00 +0.029 C ATOM 3 C LIG 1 -0.253 -3.935 -0.015 0.00 0.00 +0.097 C ATOM 4 N LIG 1 -1.427 -3.085 0.199 0.00 0.00 -0.246 N ATOM 5 C LIG 1 -1.302 -1.700 -0.253 0.00 0.00 +0.097 C ATOM 6 C LIG 1 -2.649 -3.556 0.693 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -3.669 -2.875 0.783 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.051 -1.043 0.328 0.00 0.00 +0.029 C ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 2.614 -2.716 -3.443 0.00 0.00 +0.003 A ATOM 10 C LIG 1 2.293 -2.817 -2.094 0.00 0.00 +0.015 A ATOM 11 C LIG 1 1.620 -1.758 -1.506 0.00 0.00 +0.060 A ATOM 12 N LIG 1 1.257 -0.634 -2.163 0.00 0.00 -0.248 NA ATOM 13 C LIG 1 1.585 -0.571 -3.473 0.00 0.00 +0.098 A ATOM 14 C LIG 1 2.257 -1.575 -4.153 0.00 0.00 +0.021 A ENDBRANCH 1 11 BRANCH 1 15 ATOM 15 C LIG 1 2.424 -1.215 0.776 0.00 0.00 +0.121 C BRANCH 15 16 ATOM 16 N LIG 1 2.614 0.133 0.367 0.00 0.00 -0.201 N ATOM 17 H LIG 1 1.862 0.806 0.549 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 3.805 0.602 -0.197 0.00 0.00 +0.268 C ATOM 19 O LIG 1 4.796 -0.097 -0.392 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 3.853 2.045 -0.548 0.00 0.00 +0.099 A ATOM 21 C LIG 1 3.672 2.989 0.462 0.00 0.00 +0.146 A ATOM 22 F LIG 1 3.457 2.602 1.728 0.00 0.00 -0.204 F ATOM 23 C LIG 1 3.712 4.350 0.159 0.00 0.00 +0.030 A ATOM 24 C LIG 1 3.933 4.767 -1.154 0.00 0.00 +0.004 A ATOM 25 C LIG 1 4.115 3.822 -2.163 0.00 0.00 +0.018 A ATOM 26 C LIG 1 4.075 2.461 -1.861 0.00 0.00 +0.096 A BRANCH 26 27 ATOM 27 N LIG 1 4.261 1.521 -2.899 0.00 0.00 -0.128 N ATOM 28 H LIG 1 4.185 0.547 -2.690 0.00 0.00 +0.000 HD ATOM 29 H LIG 1 4.370 1.847 -3.836 0.00 0.00 +0.000 HD ENDBRANCH 26 27 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 1 15 BRANCH 6 30 ATOM 30 O LIG 1 -2.594 -4.872 1.070 0.00 0.00 -0.442 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.808 -5.431 1.585 0.00 0.00 +0.138 C ATOM 32 C LIG 1 -4.212 -4.650 2.834 0.00 0.00 +0.044 C ATOM 33 C LIG 1 -3.529 -6.892 1.933 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -4.886 -5.331 0.507 0.00 0.00 +0.044 C ENDBRANCH 30 31 ENDBRANCH 6 30 TORSDOF 7 ENDMDL MODEL 5807 REMARK Name = DCSD006432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.899 -2.160 -0.129 0.00 0.00 +0.249 C ATOM 2 O LIG 1 -3.812 -2.442 0.646 0.00 0.00 -0.270 OA ATOM 3 N LIG 1 -1.535 -2.294 0.138 0.00 0.00 -0.274 N ATOM 4 C LIG 1 -1.098 -2.849 1.421 0.00 0.00 +0.115 C ATOM 5 C LIG 1 -0.132 -1.896 2.132 0.00 0.00 +0.112 C ATOM 6 C LIG 1 1.018 -1.473 1.208 0.00 0.00 +0.025 C ATOM 7 C LIG 1 0.512 -0.960 -0.143 0.00 0.00 +0.023 C ATOM 8 C LIG 1 -0.445 -1.958 -0.787 0.00 0.00 +0.094 C ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 -3.901 -1.904 -3.758 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -3.521 -2.454 -2.534 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -3.300 -1.623 -1.435 0.00 0.00 +0.060 A ATOM 12 C LIG 1 -3.458 -0.243 -1.561 0.00 0.00 +0.080 A ATOM 13 C LIG 1 -3.838 0.307 -2.786 0.00 0.00 +0.290 A ATOM 14 C LIG 1 -4.060 -0.524 -3.884 0.00 0.00 +0.075 A BRANCH 10 15 ATOM 15 C LIG 1 -3.364 -3.892 -2.433 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -4.451 -4.688 -2.070 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -4.299 -6.071 -1.972 0.00 0.00 +0.011 A ATOM 18 C LIG 1 -3.062 -6.658 -2.237 0.00 0.00 +0.058 A ATOM 19 CL LIG 1 -2.874 -8.364 -2.115 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -1.976 -5.862 -2.599 0.00 0.00 +0.011 A ATOM 21 C LIG 1 -2.127 -4.478 -2.697 0.00 0.00 +0.001 A ENDBRANCH 10 15 BRANCH 13 22 ATOM 22 N LIG 1 -4.000 1.712 -2.915 0.00 0.00 +0.081 N ATOM 23 O LIG 1 -3.796 2.441 -1.915 0.00 0.00 +0.042 OA ATOM 24 O LIG 1 -4.342 2.185 -4.025 0.00 0.00 -0.576 OA ENDBRANCH 13 22 ENDBRANCH 1 11 BRANCH 5 25 ATOM 25 N LIG 1 -0.834 -0.739 2.640 0.00 0.00 -0.238 N ATOM 26 H LIG 1 -0.758 0.123 2.119 0.00 0.00 +0.000 HD BRANCH 25 27 ATOM 27 C LIG 1 -1.596 -0.755 3.793 0.00 0.00 +0.065 A ATOM 28 C LIG 1 -2.240 0.406 4.219 0.00 0.00 +0.016 A ATOM 29 C LIG 1 -3.008 0.391 5.383 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -3.131 -0.786 6.122 0.00 0.00 +0.071 A ATOM 31 C LIG 1 -2.486 -1.947 5.696 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -1.718 -1.932 4.532 0.00 0.00 +0.016 A BRANCH 30 33 ATOM 33 C LIG 1 -3.952 -0.801 7.367 0.00 0.00 +0.419 C ATOM 34 F LIG 1 -5.257 -0.473 7.140 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -3.515 0.073 8.321 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -3.983 -2.018 7.987 0.00 0.00 -0.166 F ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 5 25 TORSDOF 6 ENDMDL MODEL 5808 REMARK Name = DCSD006434 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.248 -1.835 -0.011 0.00 0.00 +0.061 C ATOM 2 C LIG 1 1.018 -3.279 0.533 0.00 0.00 +0.029 C ATOM 3 C LIG 1 -0.253 -3.935 -0.015 0.00 0.00 +0.097 C ATOM 4 N LIG 1 -1.427 -3.085 0.199 0.00 0.00 -0.246 N ATOM 5 C LIG 1 -1.302 -1.700 -0.253 0.00 0.00 +0.097 C ATOM 6 C LIG 1 -2.649 -3.556 0.693 0.00 0.00 +0.405 C ATOM 7 O LIG 1 -3.669 -2.875 0.783 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.051 -1.043 0.328 0.00 0.00 +0.029 C ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 2.230 -1.590 -4.160 0.00 0.00 +0.023 A ATOM 10 C LIG 1 1.122 -0.971 -3.606 0.00 0.00 +0.099 A ATOM 11 N LIG 1 0.794 -1.036 -2.296 0.00 0.00 -0.246 NA ATOM 12 C LIG 1 1.620 -1.758 -1.506 0.00 0.00 +0.087 A ATOM 13 C LIG 1 2.752 -2.414 -1.962 0.00 0.00 +0.154 A ATOM 14 F LIG 1 3.535 -3.116 -1.134 0.00 0.00 -0.203 F ATOM 15 C LIG 1 3.056 -2.324 -3.316 0.00 0.00 +0.033 A ENDBRANCH 1 12 BRANCH 1 16 ATOM 16 C LIG 1 2.424 -1.215 0.776 0.00 0.00 +0.121 C BRANCH 16 17 ATOM 17 N LIG 1 2.614 0.133 0.367 0.00 0.00 -0.201 N ATOM 18 H LIG 1 1.862 0.806 0.549 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 3.805 0.602 -0.197 0.00 0.00 +0.267 C ATOM 20 O LIG 1 4.796 -0.097 -0.392 0.00 0.00 -0.268 OA BRANCH 19 21 ATOM 21 C LIG 1 3.853 2.045 -0.548 0.00 0.00 +0.082 A ATOM 22 C LIG 1 4.098 2.448 -1.861 0.00 0.00 +0.064 A ATOM 23 CL LIG 1 4.354 1.301 -3.128 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 4.142 3.806 -2.177 0.00 0.00 +0.023 A ATOM 25 C LIG 1 3.941 4.760 -1.180 0.00 0.00 +0.060 A ATOM 26 CL LIG 1 3.994 6.436 -1.568 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 3.696 4.357 0.133 0.00 0.00 +0.030 A ATOM 28 C LIG 1 3.652 2.999 0.449 0.00 0.00 +0.095 A BRANCH 28 29 ATOM 29 N LIG 1 3.402 2.616 1.786 0.00 0.00 -0.128 N ATOM 30 H LIG 1 3.417 1.646 2.023 0.00 0.00 +0.000 HD ATOM 31 H LIG 1 3.310 3.324 2.484 0.00 0.00 +0.000 HD ENDBRANCH 28 29 ENDBRANCH 19 21 ENDBRANCH 16 17 ENDBRANCH 1 16 BRANCH 6 32 ATOM 32 O LIG 1 -2.594 -4.872 1.070 0.00 0.00 -0.442 OA BRANCH 32 33 ATOM 33 C LIG 1 -3.808 -5.431 1.585 0.00 0.00 +0.138 C ATOM 34 C LIG 1 -4.212 -4.650 2.834 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -3.529 -6.892 1.933 0.00 0.00 +0.044 C ATOM 36 C LIG 1 -4.886 -5.331 0.507 0.00 0.00 +0.044 C ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 7 ENDMDL MODEL 5809 REMARK Name = DCSD006435 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.694 -1.807 0.382 0.00 0.00 +0.102 A ATOM 2 N LIG 1 1.118 -0.521 0.006 0.00 0.00 -0.162 N ATOM 3 H LIG 1 2.119 -0.414 -0.134 0.00 0.00 +0.000 HD ATOM 4 N LIG 1 0.285 0.412 -0.137 0.00 0.00 -0.186 N ATOM 5 C LIG 1 0.384 1.642 -0.458 0.00 0.00 +0.263 A ATOM 6 N LIG 1 -0.856 2.271 -0.477 0.00 0.00 -0.120 NA ATOM 7 N LIG 1 -1.727 1.395 -0.157 0.00 0.00 -0.127 NA ATOM 8 C LIG 1 -1.079 0.209 0.070 0.00 0.00 +0.187 A ATOM 9 C LIG 1 -1.575 -0.985 0.429 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -0.619 -2.073 0.596 0.00 0.00 +0.024 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 1.883 -3.515 1.742 0.00 0.00 +0.005 A ATOM 12 C LIG 1 1.716 -2.863 0.520 0.00 0.00 +0.020 A ATOM 13 C LIG 1 2.514 -3.209 -0.570 0.00 0.00 +0.005 A ATOM 14 C LIG 1 3.479 -4.207 -0.439 0.00 0.00 +0.037 A ATOM 15 C LIG 1 3.646 -4.859 0.783 0.00 0.00 +0.139 A ATOM 16 C LIG 1 2.848 -4.514 1.873 0.00 0.00 +0.037 A BRANCH 15 17 ATOM 17 O LIG 1 4.588 -5.833 0.911 0.00 0.00 -0.471 OA ATOM 18 C LIG 1 5.370 -6.136 -0.244 0.00 0.00 +0.253 C ENDBRANCH 15 17 ENDBRANCH 1 12 BRANCH 5 19 ATOM 19 C LIG 1 1.660 2.320 -0.773 0.00 0.00 +0.380 C ATOM 20 O LIG 1 2.386 1.976 -1.682 0.00 0.00 -0.241 OA BRANCH 19 21 ATOM 21 O LIG 1 1.826 3.334 0.108 0.00 0.00 -0.443 OA BRANCH 21 22 ATOM 22 C LIG 1 3.027 4.092 -0.070 0.00 0.00 +0.209 C ATOM 23 C LIG 1 3.080 5.184 0.978 0.00 0.00 +0.051 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 5 19 TORSDOF 5 ENDMDL MODEL 5810 REMARK Name = DCSD006436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.422 -1.852 1.308 0.00 0.00 +0.208 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.267 -0.994 0.918 0.00 0.00 +0.160 C ATOM 3 N LIG 1 -0.353 -0.601 1.759 0.00 0.00 -0.228 NA ATOM 4 C LIG 1 0.520 0.265 0.947 0.00 0.00 +0.100 C ATOM 5 C LIG 1 0.001 -0.024 -0.436 0.00 0.00 +0.100 C ATOM 6 C LIG 1 0.789 0.385 -1.608 0.00 0.00 +0.021 C ATOM 7 C LIG 1 2.115 0.410 -1.400 0.00 0.00 +0.002 C ATOM 8 C LIG 1 2.715 0.036 -0.130 0.00 0.00 +0.002 C ATOM 9 C LIG 1 1.976 -0.060 0.989 0.00 0.00 +0.021 C ATOM 10 N LIG 1 -1.110 -0.672 -0.411 0.00 0.00 -0.228 NA ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -3.681 -1.179 0.956 0.00 0.00 +0.087 C ATOM 12 N LIG 1 -4.674 -0.646 0.679 0.00 0.00 -0.195 NA ENDBRANCH 1 11 BRANCH 1 13 ATOM 13 C LIG 1 -2.369 -3.238 0.669 0.00 0.00 +0.191 C ATOM 14 O LIG 1 -3.314 -3.660 -0.001 0.00 0.00 -0.293 OA BRANCH 13 15 ATOM 15 C LIG 1 -1.123 -4.075 0.936 0.00 0.00 +0.161 C ATOM 16 CL LIG 1 -1.195 -5.562 -0.050 0.00 0.00 -0.102 Cl BRANCH 15 17 ATOM 17 C LIG 1 -0.942 -4.420 2.392 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -2.057 -4.563 3.219 0.00 0.00 -0.003 A ATOM 19 C LIG 1 -1.889 -4.883 4.566 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -0.608 -5.060 5.087 0.00 0.00 +0.000 A ATOM 21 C LIG 1 0.507 -4.917 4.261 0.00 0.00 -0.000 A ATOM 22 C LIG 1 0.340 -4.598 2.913 0.00 0.00 -0.003 A ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 5811 REMARK Name = DCSD006437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.519 -0.497 0.556 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -5.518 -0.778 -0.371 0.00 0.00 +0.137 A ATOM 3 F LIG 1 -5.313 -1.686 -1.336 0.00 0.00 -0.204 F ATOM 4 C LIG 1 -6.742 -0.113 -0.302 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -6.983 0.843 0.699 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -5.967 1.128 1.642 0.00 0.00 -0.000 A ATOM 7 C LIG 1 -6.207 2.083 2.643 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -7.432 2.748 2.713 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -8.431 2.468 1.785 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -8.209 1.522 0.784 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -4.740 0.449 1.557 0.00 0.00 -0.001 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -3.164 -1.232 0.480 0.00 0.00 +0.100 C ATOM 13 C LIG 1 -2.167 -0.806 1.597 0.00 0.00 +0.018 C ATOM 14 C LIG 1 -0.765 -1.402 1.444 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -0.170 -1.081 0.081 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -1.089 -1.536 -1.044 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -2.501 -0.959 -0.901 0.00 0.00 +0.018 C BRANCH 12 18 ATOM 18 C LIG 1 -3.426 -2.690 0.627 0.00 0.00 +0.075 C ATOM 19 N LIG 1 -3.630 -3.826 0.742 0.00 0.00 -0.196 NA ENDBRANCH 12 18 ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 5812 REMARK Name = DCSD006438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.594 -1.011 0.642 0.00 0.00 +0.192 C ATOM 2 C LIG 1 0.752 -0.394 0.625 0.00 0.00 +0.237 C ATOM 3 O LIG 1 1.746 -0.893 1.129 0.00 0.00 -0.286 OA ATOM 4 C LIG 1 0.718 0.918 -0.112 0.00 0.00 +0.278 C ATOM 5 N LIG 1 -0.712 1.005 -0.407 0.00 0.00 -0.160 N ATOM 6 C LIG 1 -1.413 -0.148 0.001 0.00 0.00 +0.382 C ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.220 2.211 -0.928 0.00 0.00 +0.145 A ATOM 8 C LIG 1 -2.486 2.657 -0.549 0.00 0.00 +0.077 A ATOM 9 C LIG 1 -2.987 3.852 -1.063 0.00 0.00 +0.145 A ATOM 10 C LIG 1 -2.223 4.602 -1.958 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -0.957 4.156 -2.338 0.00 0.00 +0.145 A ATOM 12 C LIG 1 -0.456 2.960 -1.823 0.00 0.00 +0.077 A BRANCH 9 13 ATOM 13 O LIG 1 -4.222 4.288 -0.692 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -4.949 3.474 0.226 0.00 0.00 +0.253 C ENDBRANCH 9 13 BRANCH 11 15 ATOM 15 O LIG 1 -0.212 4.888 -3.210 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 1.074 4.374 -3.555 0.00 0.00 +0.253 C ENDBRANCH 11 15 ENDBRANCH 5 7 BRANCH 6 17 ATOM 17 N LIG 1 -2.733 -0.430 -0.243 0.00 0.00 +0.211 N ATOM 18 H LIG 1 -3.281 0.250 -0.720 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 -3.094 -1.303 0.065 0.00 0.00 +0.000 HD ENDBRANCH 6 17 BRANCH 1 20 ATOM 20 C LIG 1 -0.904 -2.273 1.191 0.00 0.00 +0.111 C ATOM 21 N LIG 1 -1.158 -3.311 1.641 0.00 0.00 -0.191 NA ENDBRANCH 1 20 TORSDOF 5 ENDMDL MODEL 5813 REMARK Name = DCSD006439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.402 -0.209 1.280 0.00 0.00 +0.183 C ATOM 2 C LIG 1 -0.617 0.703 0.712 0.00 0.00 +0.228 C ATOM 3 O LIG 1 -1.274 1.487 1.381 0.00 0.00 -0.286 OA ATOM 4 C LIG 1 -0.725 0.515 -0.799 0.00 0.00 +0.185 C ATOM 5 N LIG 1 0.334 -0.503 -0.983 0.00 0.00 -0.175 N ATOM 6 C LIG 1 -0.404 1.839 -1.490 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -2.125 0.004 -1.121 0.00 0.00 +0.055 C ATOM 8 C LIG 1 0.928 -0.886 0.239 0.00 0.00 +0.288 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 0.855 -0.792 -2.255 0.00 0.00 +0.145 A ATOM 10 C LIG 1 0.107 -1.543 -3.162 0.00 0.00 +0.077 A ATOM 11 C LIG 1 0.625 -1.829 -4.425 0.00 0.00 +0.145 A ATOM 12 C LIG 1 1.890 -1.363 -4.782 0.00 0.00 +0.074 A ATOM 13 C LIG 1 2.638 -0.612 -3.876 0.00 0.00 +0.145 A ATOM 14 C LIG 1 2.121 -0.326 -2.612 0.00 0.00 +0.077 A BRANCH 11 15 ATOM 15 O LIG 1 -0.106 -2.561 -5.310 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 -1.392 -3.004 -4.880 0.00 0.00 +0.253 C ENDBRANCH 11 15 BRANCH 13 17 ATOM 17 O LIG 1 3.872 -0.157 -4.225 0.00 0.00 -0.471 OA ATOM 18 C LIG 1 4.583 0.606 -3.250 0.00 0.00 +0.253 C ENDBRANCH 13 17 ENDBRANCH 5 9 BRANCH 8 19 ATOM 19 N LIG 1 1.899 -1.844 0.386 0.00 0.00 -0.187 N ATOM 20 C LIG 1 3.265 -1.486 0.737 0.00 0.00 +0.253 C ATOM 21 C LIG 1 1.676 -3.216 -0.042 0.00 0.00 +0.253 C ENDBRANCH 8 19 BRANCH 1 22 ATOM 22 C LIG 1 0.727 -0.314 2.649 0.00 0.00 +0.111 C ATOM 23 N LIG 1 0.994 -0.401 3.775 0.00 0.00 -0.191 NA ENDBRANCH 1 22 TORSDOF 5 ENDMDL MODEL 5814 REMARK Name = DCSD006440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.990 -0.519 0.664 0.00 0.00 -0.167 N ATOM 2 C LIG 1 -0.253 -1.601 0.011 0.00 0.00 +0.277 C ATOM 3 C LIG 1 0.845 -0.807 -0.642 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.769 -1.281 -1.284 0.00 0.00 -0.286 OA ATOM 5 C LIG 1 0.643 0.643 -0.416 0.00 0.00 +0.190 C ATOM 6 C LIG 1 -0.468 0.752 0.347 0.00 0.00 +0.285 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -2.205 -0.074 2.718 0.00 0.00 +0.077 A ATOM 8 C LIG 1 -3.210 -0.408 3.626 0.00 0.00 +0.145 A ATOM 9 C LIG 1 -4.014 -1.525 3.397 0.00 0.00 +0.074 A ATOM 10 C LIG 1 -3.813 -2.307 2.260 0.00 0.00 +0.145 A ATOM 11 C LIG 1 -2.809 -1.973 1.351 0.00 0.00 +0.077 A ATOM 12 C LIG 1 -2.005 -0.856 1.580 0.00 0.00 +0.145 A BRANCH 8 13 ATOM 13 O LIG 1 -3.405 0.354 4.736 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -2.547 1.481 4.909 0.00 0.00 +0.253 C ENDBRANCH 8 13 BRANCH 10 15 ATOM 15 O LIG 1 -4.597 -3.397 2.037 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 -4.338 -4.153 0.855 0.00 0.00 +0.253 C ENDBRANCH 10 15 ENDBRANCH 1 12 BRANCH 6 17 ATOM 17 N LIG 1 -1.014 1.959 0.697 0.00 0.00 -0.187 N ATOM 18 C LIG 1 -0.363 2.833 1.662 0.00 0.00 +0.253 C ATOM 19 C LIG 1 -2.375 2.311 0.319 0.00 0.00 +0.253 C ENDBRANCH 6 17 BRANCH 5 20 ATOM 20 C LIG 1 1.474 1.710 -0.958 0.00 0.00 +0.351 C ATOM 21 O LIG 1 1.053 2.822 -1.256 0.00 0.00 -0.244 OA BRANCH 20 22 ATOM 22 O LIG 1 2.755 1.264 -1.066 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 3.699 2.205 -1.586 0.00 0.00 +0.209 C ATOM 24 C LIG 1 5.064 1.555 -1.641 0.00 0.00 +0.051 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 5 20 TORSDOF 7 ENDMDL MODEL 5815 REMARK Name = DCSD006441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.123 2.025 1.450 0.00 0.00 +0.163 A ATOM 2 N LIG 1 -4.744 3.325 1.711 0.00 0.00 -0.191 N ATOM 3 H LIG 1 -5.456 3.986 2.009 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -3.440 3.775 1.585 0.00 0.00 +0.282 A ATOM 5 O LIG 1 -3.083 4.925 1.811 0.00 0.00 -0.265 OA ATOM 6 C LIG 1 -2.478 2.740 1.147 0.00 0.00 +0.075 A ATOM 7 C LIG 1 -2.954 1.442 0.906 0.00 0.00 +0.087 A ATOM 8 C LIG 1 -2.046 0.461 0.491 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -0.695 0.770 0.322 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -0.237 2.064 0.566 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -1.126 3.054 0.979 0.00 0.00 +0.006 A ATOM 12 N LIG 1 -4.308 1.094 1.066 0.00 0.00 -0.229 NA ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 -6.583 1.742 1.646 0.00 0.00 +0.208 C BRANCH 13 14 ATOM 14 C LIG 1 -7.168 1.301 0.374 0.00 0.00 +0.087 C ATOM 15 N LIG 1 -7.634 0.954 -0.630 0.00 0.00 -0.195 NA ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -6.842 0.710 2.733 0.00 0.00 +0.188 C ATOM 17 O LIG 1 -7.486 -0.314 2.503 0.00 0.00 -0.293 OA BRANCH 16 18 ATOM 18 C LIG 1 -6.278 1.034 4.103 0.00 0.00 +0.161 C ATOM 19 CL LIG 1 -6.633 -0.268 5.249 0.00 0.00 -0.105 Cl ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 5816 REMARK Name = DCSD006442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.148 1.766 4.917 0.00 0.00 +0.236 C ATOM 2 O LIG 1 5.917 1.791 6.119 0.00 0.00 -0.281 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 8.314 0.519 4.040 0.00 0.00 -0.057 C ATOM 4 C LIG 1 7.338 1.087 4.448 0.00 0.00 -0.021 C BRANCH 3 5 ATOM 5 C LIG 1 9.466 -0.163 3.538 0.00 0.00 +0.048 A ATOM 6 C LIG 1 10.372 -0.747 4.424 0.00 0.00 +0.045 A ATOM 7 C LIG 1 11.496 -1.412 3.934 0.00 0.00 +0.142 A ATOM 8 C LIG 1 11.714 -1.494 2.558 0.00 0.00 +0.074 A ATOM 9 C LIG 1 10.807 -0.910 1.673 0.00 0.00 +0.142 A ATOM 10 C LIG 1 9.684 -0.245 2.163 0.00 0.00 +0.045 A BRANCH 7 11 ATOM 11 O LIG 1 12.380 -1.982 4.798 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 13.507 -2.647 4.228 0.00 0.00 +0.253 C ENDBRANCH 7 11 BRANCH 9 13 ATOM 13 O LIG 1 11.020 -0.989 0.331 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 12.189 -1.684 -0.101 0.00 0.00 +0.253 C ENDBRANCH 9 13 ENDBRANCH 3 5 ENDBRANCH 1 4 BRANCH 1 15 ATOM 15 C LIG 1 5.273 2.401 3.832 0.00 0.00 +0.219 C BRANCH 15 16 ATOM 16 C LIG 1 4.762 1.402 2.851 0.00 0.00 +0.161 A ATOM 17 N LIG 1 5.168 1.553 1.574 0.00 0.00 -0.229 NA ATOM 18 C LIG 1 4.710 0.655 0.684 0.00 0.00 +0.084 A ATOM 19 C LIG 1 3.852 -0.387 1.069 0.00 0.00 +0.037 A ATOM 20 C LIG 1 3.508 -0.432 2.417 0.00 0.00 +0.102 A ATOM 21 C LIG 1 3.380 -1.320 0.130 0.00 0.00 +0.003 A ATOM 22 C LIG 1 3.762 -1.219 -1.204 0.00 0.00 -0.004 A ATOM 23 C LIG 1 4.612 -0.191 -1.598 0.00 0.00 -0.020 A ATOM 24 C LIG 1 5.028 -0.073 -3.025 0.00 0.00 +0.031 C ATOM 25 C LIG 1 5.077 0.733 -0.657 0.00 0.00 +0.015 A ATOM 26 N LIG 1 3.948 0.450 3.335 0.00 0.00 -0.228 NA ENDBRANCH 15 16 BRANCH 15 27 ATOM 27 C LIG 1 4.179 3.193 4.450 0.00 0.00 +0.088 C ATOM 28 N LIG 1 3.312 3.805 4.921 0.00 0.00 -0.195 NA ENDBRANCH 15 27 ENDBRANCH 1 15 TORSDOF 7 ENDMDL MODEL 5817 REMARK Name = DCSD006443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.906 0.568 -0.433 0.00 0.00 -0.176 N ATOM 2 C LIG 1 -0.892 -0.784 0.165 0.00 0.00 +0.185 C ATOM 3 C LIG 1 -1.705 -0.875 1.454 0.00 0.00 +0.055 C ATOM 4 C LIG 1 -1.230 -1.893 -0.827 0.00 0.00 +0.055 C ATOM 5 C LIG 1 0.592 -0.879 0.504 0.00 0.00 +0.221 C ATOM 6 O LIG 1 1.136 -1.817 1.067 0.00 0.00 -0.287 OA ATOM 7 C LIG 1 1.314 0.333 0.050 0.00 0.00 +0.150 C ATOM 8 C LIG 1 0.382 1.146 -0.488 0.00 0.00 +0.281 C ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 2.746 0.567 0.176 0.00 0.00 +0.172 C ATOM 10 N LIG 1 3.364 -0.039 1.265 0.00 0.00 -0.225 NA ATOM 11 C LIG 1 4.604 0.322 1.141 0.00 0.00 +0.101 C ATOM 12 C LIG 1 4.741 1.165 -0.048 0.00 0.00 +0.101 C ATOM 13 C LIG 1 5.920 1.671 -0.406 0.00 0.00 +0.021 C ATOM 14 C LIG 1 7.168 1.405 0.391 0.00 0.00 +0.002 C ATOM 15 C LIG 1 6.952 0.530 1.601 0.00 0.00 +0.002 C ATOM 16 C LIG 1 5.771 0.015 1.970 0.00 0.00 +0.021 C ATOM 17 N LIG 1 3.503 1.276 -0.616 0.00 0.00 -0.225 NA ENDBRANCH 7 9 BRANCH 1 23 ATOM 18 C LIG 1 -2.443 2.327 0.218 0.00 0.00 +0.077 A ATOM 19 C LIG 1 -3.639 3.020 0.028 0.00 0.00 +0.145 A ATOM 20 C LIG 1 -4.501 2.654 -1.006 0.00 0.00 +0.074 A ATOM 21 C LIG 1 -4.167 1.594 -1.849 0.00 0.00 +0.145 A ATOM 22 C LIG 1 -2.972 0.901 -1.659 0.00 0.00 +0.077 A ATOM 23 C LIG 1 -2.110 1.268 -0.626 0.00 0.00 +0.145 A BRANCH 19 24 ATOM 24 O LIG 1 -3.965 4.054 0.851 0.00 0.00 -0.471 OA ATOM 25 C LIG 1 -3.038 4.375 1.888 0.00 0.00 +0.253 C ENDBRANCH 19 24 BRANCH 21 26 ATOM 26 O LIG 1 -5.009 1.236 -2.857 0.00 0.00 -0.471 OA ATOM 27 C LIG 1 -4.607 0.143 -3.682 0.00 0.00 +0.253 C ENDBRANCH 21 26 ENDBRANCH 1 23 BRANCH 8 28 ATOM 28 N LIG 1 0.674 2.367 -1.042 0.00 0.00 -0.187 N ATOM 29 C LIG 1 1.057 3.499 -0.214 0.00 0.00 +0.253 C ATOM 30 C LIG 1 0.377 2.653 -2.437 0.00 0.00 +0.253 C ENDBRANCH 8 28 TORSDOF 5 ENDMDL MODEL 5818 REMARK Name = DCSD006444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.273 -1.954 1.456 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.284 -1.263 0.783 0.00 0.00 +0.135 A ATOM 3 O LIG 1 -0.965 -1.767 0.516 0.00 0.00 -0.475 OA ATOM 4 C LIG 1 -1.722 -0.598 0.117 0.00 0.00 +0.211 C ATOM 5 C LIG 1 -0.737 0.458 -0.438 0.00 0.00 +0.080 C ATOM 6 C LIG 1 -1.215 1.887 -0.232 0.00 0.00 +0.096 C ATOM 7 N LIG 1 -2.161 2.060 -1.333 0.00 0.00 -0.218 NA ATOM 8 H LIG 1 -2.353 3.047 -1.498 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -1.530 1.448 -2.503 0.00 0.00 +0.089 C ATOM 10 C LIG 1 -0.601 0.361 -1.963 0.00 0.00 +0.028 C ATOM 11 C LIG 1 0.481 0.022 0.292 0.00 0.00 +0.017 A ATOM 12 C LIG 1 1.693 0.665 0.480 0.00 0.00 +0.006 A ATOM 13 C LIG 1 2.704 -0.009 1.171 0.00 0.00 +0.035 A ATOM 14 BR LIG 1 4.373 0.835 1.448 0.00 0.00 -0.049 Br ATOM 15 C LIG 1 2.496 -1.311 1.654 0.00 0.00 +0.010 A ENDROOT TORSDOF 0 ENDMDL MODEL 5819 REMARK Name = DCSD006445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.990 -0.519 0.664 0.00 0.00 -0.161 N ATOM 2 C LIG 1 -0.253 -1.601 0.011 0.00 0.00 +0.277 C ATOM 3 C LIG 1 0.845 -0.807 -0.642 0.00 0.00 +0.231 C ATOM 4 O LIG 1 1.769 -1.281 -1.284 0.00 0.00 -0.287 OA ATOM 5 C LIG 1 0.643 0.643 -0.416 0.00 0.00 +0.159 C ATOM 6 C LIG 1 -0.468 0.752 0.347 0.00 0.00 +0.375 C ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.474 1.710 -0.958 0.00 0.00 +0.172 C ATOM 8 N LIG 1 2.562 1.296 -1.714 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 3.116 2.415 -2.064 0.00 0.00 +0.101 C ATOM 10 C LIG 1 2.345 3.527 -1.507 0.00 0.00 +0.101 C ATOM 11 C LIG 1 2.702 4.793 -1.719 0.00 0.00 +0.021 C ATOM 12 C LIG 1 3.913 5.144 -2.540 0.00 0.00 +0.002 C ATOM 13 C LIG 1 4.658 3.949 -3.082 0.00 0.00 +0.002 C ATOM 14 C LIG 1 4.308 2.672 -2.875 0.00 0.00 +0.021 C ATOM 15 N LIG 1 1.301 2.991 -0.806 0.00 0.00 -0.225 NA ENDBRANCH 5 7 BRANCH 1 21 ATOM 16 C LIG 1 -2.205 -0.074 2.718 0.00 0.00 +0.077 A ATOM 17 C LIG 1 -3.210 -0.408 3.626 0.00 0.00 +0.145 A ATOM 18 C LIG 1 -4.014 -1.525 3.397 0.00 0.00 +0.074 A ATOM 19 C LIG 1 -3.813 -2.307 2.260 0.00 0.00 +0.145 A ATOM 20 C LIG 1 -2.809 -1.973 1.351 0.00 0.00 +0.077 A ATOM 21 C LIG 1 -2.005 -0.856 1.580 0.00 0.00 +0.145 A BRANCH 17 22 ATOM 22 O LIG 1 -3.405 0.354 4.736 0.00 0.00 -0.471 OA ATOM 23 C LIG 1 -2.547 1.481 4.909 0.00 0.00 +0.253 C ENDBRANCH 17 22 BRANCH 19 24 ATOM 24 O LIG 1 -4.597 -3.397 2.037 0.00 0.00 -0.471 OA ATOM 25 C LIG 1 -4.338 -4.153 0.855 0.00 0.00 +0.253 C ENDBRANCH 19 24 ENDBRANCH 1 21 BRANCH 6 26 ATOM 26 N LIG 1 -1.014 1.959 0.697 0.00 0.00 +0.210 N ATOM 27 H LIG 1 -1.833 1.962 1.262 0.00 0.00 +0.000 HD ATOM 28 H LIG 1 -0.572 2.790 0.374 0.00 0.00 +0.000 HD ENDBRANCH 6 26 TORSDOF 5 ENDMDL MODEL 5820 REMARK Name = DCSD006446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.251 0.343 2.027 0.00 0.00 +0.189 A ATOM 2 N LIG 1 -0.279 0.282 0.610 0.00 0.00 -0.255 N ATOM 3 C LIG 1 0.800 -0.523 -0.055 0.00 0.00 +0.173 A ATOM 4 N LIG 1 1.742 -0.845 0.776 0.00 0.00 -0.128 NA ATOM 5 C LIG 1 0.653 -0.812 -1.495 0.00 0.00 +0.058 C ATOM 6 C LIG 1 -0.596 -0.160 -2.095 0.00 0.00 +0.086 C ATOM 7 N LIG 1 -1.432 0.557 -1.393 0.00 0.00 -0.225 NA ATOM 8 C LIG 1 -1.243 0.777 -0.049 0.00 0.00 +0.185 C ATOM 9 N LIG 1 1.396 -0.282 2.106 0.00 0.00 -0.127 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -0.553 1.706 5.399 0.00 0.00 +0.003 A ATOM 11 C LIG 1 0.137 1.045 4.389 0.00 0.00 +0.022 A ATOM 12 C LIG 1 -0.428 1.023 3.124 0.00 0.00 +0.117 A ATOM 13 N LIG 1 -1.608 1.605 2.812 0.00 0.00 -0.241 NA ATOM 14 C LIG 1 -2.250 2.238 3.819 0.00 0.00 +0.099 A ATOM 15 C LIG 1 -1.770 2.317 5.116 0.00 0.00 +0.021 A ENDBRANCH 1 12 BRANCH 6 16 ATOM 16 C LIG 1 -0.864 -0.361 -3.556 0.00 0.00 +0.018 A ATOM 17 C LIG 1 -1.990 0.215 -4.144 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -2.240 0.029 -5.503 0.00 0.00 +0.037 A ATOM 19 C LIG 1 -1.362 -0.733 -6.275 0.00 0.00 +0.139 A ATOM 20 C LIG 1 -0.236 -1.308 -5.688 0.00 0.00 +0.037 A ATOM 21 C LIG 1 0.013 -1.122 -4.328 0.00 0.00 +0.005 A BRANCH 19 22 ATOM 22 O LIG 1 -1.606 -0.915 -7.602 0.00 0.00 -0.471 OA ATOM 23 C LIG 1 -0.668 -1.705 -8.332 0.00 0.00 +0.253 C ENDBRANCH 19 22 ENDBRANCH 6 16 TORSDOF 3 ENDMDL MODEL 5821 REMARK Name = DCSD006448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.906 0.568 -0.433 0.00 0.00 -0.169 N ATOM 2 C LIG 1 -0.892 -0.784 0.165 0.00 0.00 +0.185 C ATOM 3 C LIG 1 -1.705 -0.875 1.454 0.00 0.00 +0.055 C ATOM 4 C LIG 1 -1.230 -1.893 -0.827 0.00 0.00 +0.055 C ATOM 5 C LIG 1 0.592 -0.879 0.504 0.00 0.00 +0.222 C ATOM 6 O LIG 1 1.136 -1.817 1.067 0.00 0.00 -0.287 OA ATOM 7 C LIG 1 1.314 0.333 0.050 0.00 0.00 +0.159 C ATOM 8 C LIG 1 0.382 1.146 -0.488 0.00 0.00 +0.375 C ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 2.746 0.567 0.176 0.00 0.00 +0.172 C ATOM 10 N LIG 1 3.475 -0.453 0.779 0.00 0.00 -0.225 NA ATOM 11 C LIG 1 4.690 0.001 0.764 0.00 0.00 +0.101 C ATOM 12 C LIG 1 4.698 1.325 0.139 0.00 0.00 +0.101 C ATOM 13 C LIG 1 5.829 2.016 -0.002 0.00 0.00 +0.021 C ATOM 14 C LIG 1 7.150 1.475 0.471 0.00 0.00 +0.002 C ATOM 15 C LIG 1 7.065 0.108 1.103 0.00 0.00 +0.002 C ATOM 16 C LIG 1 5.934 -0.597 1.251 0.00 0.00 +0.021 C ATOM 17 N LIG 1 3.411 1.621 -0.212 0.00 0.00 -0.225 NA ENDBRANCH 7 9 BRANCH 1 23 ATOM 18 C LIG 1 -2.443 2.327 0.218 0.00 0.00 +0.077 A ATOM 19 C LIG 1 -3.639 3.020 0.028 0.00 0.00 +0.145 A ATOM 20 C LIG 1 -4.501 2.654 -1.006 0.00 0.00 +0.074 A ATOM 21 C LIG 1 -4.167 1.594 -1.849 0.00 0.00 +0.145 A ATOM 22 C LIG 1 -2.972 0.901 -1.659 0.00 0.00 +0.077 A ATOM 23 C LIG 1 -2.110 1.268 -0.626 0.00 0.00 +0.145 A BRANCH 19 24 ATOM 24 O LIG 1 -3.965 4.054 0.851 0.00 0.00 -0.471 OA ATOM 25 C LIG 1 -3.038 4.375 1.888 0.00 0.00 +0.253 C ENDBRANCH 19 24 BRANCH 21 26 ATOM 26 O LIG 1 -5.009 1.236 -2.857 0.00 0.00 -0.471 OA ATOM 27 C LIG 1 -4.607 0.143 -3.682 0.00 0.00 +0.253 C ENDBRANCH 21 26 ENDBRANCH 1 23 BRANCH 8 28 ATOM 28 N LIG 1 0.674 2.367 -1.042 0.00 0.00 +0.210 N ATOM 29 H LIG 1 -0.073 2.905 -1.418 0.00 0.00 +0.000 HD ATOM 30 H LIG 1 1.621 2.668 -1.046 0.00 0.00 +0.000 HD ENDBRANCH 8 28 TORSDOF 5 ENDMDL MODEL 5822 REMARK Name = DCSD006449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.834 2.671 -3.492 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -2.188 3.342 -3.718 0.00 0.00 +0.003 C ATOM 3 C LIG 1 -3.106 3.173 -2.558 0.00 0.00 +0.041 C ATOM 4 C LIG 1 -2.697 2.511 -1.355 0.00 0.00 +0.109 C ATOM 5 N LIG 1 -3.767 2.547 -0.487 0.00 0.00 -0.148 NA ATOM 6 N LIG 1 -4.745 3.138 -1.045 0.00 0.00 -0.146 NA ATOM 7 C LIG 1 -1.473 1.988 -1.220 0.00 0.00 +0.073 C ATOM 8 C LIG 1 -4.362 3.528 -2.307 0.00 0.00 +0.124 C ATOM 9 C LIG 1 -0.526 2.067 -2.321 0.00 0.00 +0.006 C ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -1.102 1.317 0.042 0.00 0.00 +0.251 C ATOM 11 O LIG 1 -0.586 2.005 0.924 0.00 0.00 -0.270 OA ATOM 12 N LIG 1 -1.365 -0.047 0.152 0.00 0.00 -0.273 N ATOM 13 C LIG 1 -1.163 -0.707 1.444 0.00 0.00 +0.113 C ATOM 14 C LIG 1 -0.485 -2.063 1.288 0.00 0.00 +0.110 C ATOM 15 N LIG 1 -1.219 -2.908 0.345 0.00 0.00 -0.214 NA ATOM 16 H LIG 1 -2.165 -3.055 0.699 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 -1.298 -2.261 -0.965 0.00 0.00 +0.110 C ATOM 18 C LIG 1 -1.978 -0.894 -0.880 0.00 0.00 +0.113 C ENDBRANCH 7 10 BRANCH 1 26 ATOM 19 C LIG 1 0.589 3.936 -5.097 0.00 0.00 +0.001 A ATOM 20 C LIG 1 1.510 3.977 -6.143 0.00 0.00 +0.017 A ATOM 21 C LIG 1 1.974 5.299 -6.658 0.00 0.00 +0.034 C ATOM 22 C LIG 1 1.989 2.789 -6.697 0.00 0.00 +0.194 A ATOM 23 C LIG 1 1.547 1.562 -6.204 0.00 0.00 +0.071 A ATOM 24 C LIG 1 0.626 1.521 -5.158 0.00 0.00 +0.143 A ATOM 25 F LIG 1 0.211 0.333 -4.694 0.00 0.00 -0.204 F ATOM 26 C LIG 1 0.146 2.708 -4.604 0.00 0.00 +0.027 A BRANCH 22 27 ATOM 27 O LIG 1 2.888 2.810 -7.721 0.00 0.00 -0.287 OA ATOM 28 H LIG 1 3.115 1.905 -7.986 0.00 0.00 +0.000 HD ENDBRANCH 22 27 ENDBRANCH 1 26 TORSDOF 3 ENDMDL MODEL 5823 REMARK Name = DCSD006450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.259 2.936 0.070 0.00 0.00 -0.155 NA ATOM 2 C LIG 1 -0.084 1.958 1.177 0.00 0.00 +0.098 C ATOM 3 C LIG 1 1.156 1.155 0.783 0.00 0.00 +0.041 C ATOM 4 C LIG 1 1.079 1.115 -0.742 0.00 0.00 +0.041 C ATOM 5 C LIG 1 0.183 -0.092 -1.027 0.00 0.00 +0.098 C ATOM 6 N LIG 1 0.360 -0.965 0.128 0.00 0.00 -0.246 N ATOM 7 C LIG 1 -0.119 -2.259 0.237 0.00 0.00 +0.405 C ATOM 8 O LIG 1 0.043 -2.976 1.222 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 1.107 -0.308 1.192 0.00 0.00 +0.098 C ATOM 10 C LIG 1 0.483 2.458 -1.133 0.00 0.00 +0.098 C ENDROOT BRANCH 1 11 ATOM 11 S LIG 1 -1.806 3.600 -0.161 0.00 0.00 +0.064 S ATOM 12 O LIG 1 -2.624 2.669 -0.916 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 -2.289 4.154 1.091 0.00 0.00 -0.153 OA BRANCH 11 18 ATOM 14 C LIG 1 -0.866 7.047 -3.033 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -1.568 5.912 -3.450 0.00 0.00 +0.036 A ATOM 16 BR LIG 1 -2.152 5.780 -5.244 0.00 0.00 -0.049 Br ATOM 17 C LIG 1 -1.840 4.881 -2.556 0.00 0.00 +0.027 A ATOM 18 C LIG 1 -1.419 4.956 -1.226 0.00 0.00 +0.130 A ATOM 19 C LIG 1 -0.715 6.100 -0.819 0.00 0.00 +0.068 A ATOM 20 S LIG 1 -0.068 6.497 0.725 0.00 0.00 +0.014 S ATOM 21 N LIG 1 0.561 7.966 0.292 0.00 0.00 -0.208 NA ATOM 22 C LIG 1 0.295 8.169 -0.994 0.00 0.00 +0.108 A ATOM 23 C LIG 1 -0.428 7.150 -1.695 0.00 0.00 +0.029 A ENDBRANCH 11 18 ENDBRANCH 1 11 BRANCH 7 24 ATOM 24 O LIG 1 -0.799 -2.649 -0.886 0.00 0.00 -0.442 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.335 -3.977 -0.865 0.00 0.00 +0.138 C ATOM 26 C LIG 1 -0.180 -4.965 -0.702 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -2.053 -4.205 -2.193 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -2.315 -4.088 0.302 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 4 ENDMDL MODEL 5824 REMARK Name = DCSD006451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.642 -3.230 3.305 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -2.339 -3.442 1.956 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -1.244 -2.816 1.370 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.425 -1.962 2.113 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -0.738 -1.756 3.466 0.00 0.00 +0.053 A ATOM 6 S LIG 1 0.059 -0.781 4.638 0.00 0.00 +0.013 S ATOM 7 N LIG 1 -0.959 -1.133 5.896 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.891 -1.972 5.454 0.00 0.00 +0.108 A ATOM 9 C LIG 1 -1.830 -2.373 4.080 0.00 0.00 +0.027 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 0.724 -1.311 1.475 0.00 0.00 +0.250 C ATOM 11 O LIG 1 0.511 -0.216 0.958 0.00 0.00 -0.270 OA ATOM 12 N LIG 1 1.949 -1.978 1.501 0.00 0.00 -0.273 N ATOM 13 C LIG 1 2.210 -3.270 2.148 0.00 0.00 +0.110 C ATOM 14 C LIG 1 2.898 -4.259 1.180 0.00 0.00 +0.078 C ATOM 15 N LIG 1 4.068 -3.631 0.539 0.00 0.00 -0.217 NA ATOM 16 H LIG 1 4.472 -4.268 -0.148 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 3.775 -2.347 -0.098 0.00 0.00 +0.110 C ATOM 18 C LIG 1 1.896 -4.775 0.129 0.00 0.00 +0.019 C ATOM 19 C LIG 1 3.418 -5.462 1.986 0.00 0.00 +0.019 C ATOM 20 C LIG 1 3.121 -1.374 0.877 0.00 0.00 +0.113 C ENDBRANCH 4 10 BRANCH 2 21 ATOM 21 C LIG 1 -3.173 -4.323 1.167 0.00 0.00 +0.055 A ATOM 22 C LIG 1 -2.874 -5.684 1.091 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -1.818 -6.191 1.742 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -3.678 -6.533 0.330 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -4.780 -6.021 -0.355 0.00 0.00 +0.143 A ATOM 26 C LIG 1 -5.079 -4.661 -0.279 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -4.275 -3.812 0.482 0.00 0.00 +0.145 A ATOM 28 F LIG 1 -4.575 -2.506 0.545 0.00 0.00 -0.204 F BRANCH 25 29 ATOM 29 O LIG 1 -5.563 -6.849 -1.099 0.00 0.00 -0.471 OA ATOM 30 C LIG 1 -5.201 -8.229 -1.133 0.00 0.00 +0.253 C ENDBRANCH 25 29 ENDBRANCH 2 21 TORSDOF 3 ENDMDL MODEL 5825 REMARK Name = DCSD006452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.007 3.598 -3.672 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -0.047 2.491 -2.641 0.00 0.00 +0.019 C ATOM 3 C LIG 1 1.204 2.496 -1.818 0.00 0.00 +0.084 A ATOM 4 N LIG 1 1.466 1.706 -0.839 0.00 0.00 -0.231 N ATOM 5 N LIG 1 2.773 1.935 -0.242 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 3.240 2.925 -0.966 0.00 0.00 +0.081 A ATOM 7 C LIG 1 4.589 3.511 -0.711 0.00 0.00 +0.054 C ATOM 8 C LIG 1 2.329 3.391 -2.021 0.00 0.00 +0.037 A ATOM 9 C LIG 1 2.257 4.299 -2.998 0.00 0.00 +0.056 C ATOM 10 C LIG 1 1.065 4.402 -3.826 0.00 0.00 +0.005 C ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 3.372 5.237 -3.263 0.00 0.00 +0.249 C ATOM 12 O LIG 1 3.335 6.291 -2.643 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 4.322 4.813 -4.180 0.00 0.00 -0.273 N ATOM 14 C LIG 1 4.257 3.558 -4.939 0.00 0.00 +0.115 C ATOM 15 C LIG 1 5.571 2.789 -4.825 0.00 0.00 +0.118 C ATOM 16 N LIG 1 6.712 3.657 -5.142 0.00 0.00 -0.242 N ATOM 17 C LIG 1 6.771 4.908 -4.385 0.00 0.00 +0.118 C ATOM 18 C LIG 1 7.730 3.319 -6.037 0.00 0.00 +0.405 C ATOM 19 O LIG 1 8.720 4.015 -6.254 0.00 0.00 -0.226 OA ATOM 20 C LIG 1 5.458 5.676 -4.504 0.00 0.00 +0.115 C BRANCH 18 21 ATOM 21 O LIG 1 7.511 2.117 -6.656 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 8.511 1.697 -7.590 0.00 0.00 +0.138 C ATOM 23 C LIG 1 8.603 2.737 -8.706 0.00 0.00 +0.044 C ATOM 24 C LIG 1 8.078 0.344 -8.152 0.00 0.00 +0.044 C ATOM 25 C LIG 1 9.843 1.571 -6.853 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 9 11 BRANCH 1 27 ATOM 26 C LIG 1 -2.203 4.637 -4.089 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -1.204 3.771 -4.532 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -1.348 3.104 -5.748 0.00 0.00 +0.061 A ATOM 29 CL LIG 1 -0.140 2.019 -6.344 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 -2.492 3.303 -6.521 0.00 0.00 +0.048 A ATOM 31 C LIG 1 -3.491 4.169 -6.078 0.00 0.00 +0.140 A ATOM 32 C LIG 1 -3.347 4.836 -4.862 0.00 0.00 +0.037 A BRANCH 31 33 ATOM 33 O LIG 1 -4.607 4.365 -6.833 0.00 0.00 -0.471 OA ATOM 34 C LIG 1 -5.588 5.266 -6.321 0.00 0.00 +0.253 C ENDBRANCH 31 33 ENDBRANCH 1 27 BRANCH 4 35 ATOM 35 C LIG 1 0.610 0.707 -0.367 0.00 0.00 +0.097 C ATOM 36 C LIG 1 0.193 0.783 1.077 0.00 0.00 +0.053 C ATOM 37 C LIG 1 -0.395 -0.547 1.546 0.00 0.00 +0.054 C ATOM 38 C LIG 1 -1.324 -1.107 0.478 0.00 0.00 +0.206 C ATOM 39 O LIG 1 -0.656 -1.318 -0.771 0.00 0.00 -0.471 OA ATOM 40 C LIG 1 0.191 -0.305 -1.143 0.00 0.00 +0.187 C ENDBRANCH 4 35 TORSDOF 6 ENDMDL MODEL 5826 REMARK Name = DCSD006453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.439 -2.157 3.010 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -4.417 -2.590 4.336 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -3.199 -2.844 4.967 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -2.003 -2.665 4.271 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -2.025 -2.232 2.946 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -3.243 -1.978 2.315 0.00 0.00 +0.003 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -8.082 -1.351 0.994 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -7.437 -0.336 1.700 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -6.239 -0.601 2.364 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -5.686 -1.881 2.320 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -6.331 -2.896 1.614 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -7.529 -2.631 0.950 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 2 13 ATOM 13 C LIG 1 -5.640 -2.786 5.093 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -6.274 -4.028 5.084 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -7.449 -4.216 5.812 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.990 -3.162 6.548 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -7.356 -1.920 6.557 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.181 -1.732 5.829 0.00 0.00 +0.000 A ENDBRANCH 2 13 BRANCH 4 19 ATOM 19 C LIG 1 -0.747 -2.939 4.957 0.00 0.00 +0.181 C ATOM 20 O LIG 1 0.023 -3.822 4.535 0.00 0.00 -0.291 OA BRANCH 19 21 ATOM 21 C LIG 1 -0.384 -2.152 6.222 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 C LIG 1 1.093 -1.908 6.470 0.00 0.00 +0.224 C ATOM 23 O LIG 1 1.896 -1.760 5.548 0.00 0.00 -0.290 OA BRANCH 22 24 ATOM 24 C LIG 1 1.544 -1.783 7.912 0.00 0.00 +0.377 C ATOM 25 F LIG 1 2.895 -1.614 7.971 0.00 0.00 -0.190 F ATOM 26 F LIG 1 1.289 -2.939 8.587 0.00 0.00 -0.190 F BRANCH 24 27 ATOM 27 C LIG 1 0.882 -0.639 8.662 0.00 0.00 +0.410 C ATOM 28 F LIG 1 -0.454 -0.860 8.750 0.00 0.00 -0.189 F ATOM 29 F LIG 1 1.351 -0.647 9.941 0.00 0.00 -0.189 F BRANCH 27 30 ATOM 30 C LIG 1 1.118 0.736 8.086 0.00 0.00 +0.461 C ATOM 31 F LIG 1 0.486 1.685 8.808 0.00 0.00 -0.165 F ATOM 32 F LIG 1 2.430 1.046 8.050 0.00 0.00 -0.165 F ATOM 33 F LIG 1 0.650 0.803 6.820 0.00 0.00 -0.165 F ENDBRANCH 27 30 ENDBRANCH 24 27 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 19 BRANCH 5 34 ATOM 34 C LIG 1 -0.764 -2.033 2.176 0.00 0.00 +0.181 C ATOM 35 O LIG 1 0.052 -1.204 2.571 0.00 0.00 -0.291 OA BRANCH 34 36 ATOM 36 C LIG 1 -0.549 -2.845 0.913 0.00 0.00 +0.139 C BRANCH 36 37 ATOM 37 C LIG 1 0.896 -3.175 0.587 0.00 0.00 +0.224 C ATOM 38 O LIG 1 1.738 -3.365 1.465 0.00 0.00 -0.290 OA BRANCH 37 39 ATOM 39 C LIG 1 1.260 -3.335 -0.877 0.00 0.00 +0.377 C ATOM 40 F LIG 1 2.593 -3.582 -1.008 0.00 0.00 -0.190 F ATOM 41 F LIG 1 1.035 -2.170 -1.546 0.00 0.00 -0.190 F BRANCH 39 42 ATOM 42 C LIG 1 0.492 -4.442 -1.580 0.00 0.00 +0.410 C ATOM 43 F LIG 1 -0.832 -4.145 -1.596 0.00 0.00 -0.189 F ATOM 44 F LIG 1 0.891 -4.469 -2.882 0.00 0.00 -0.189 F BRANCH 42 45 ATOM 45 C LIG 1 0.680 -5.825 -1.005 0.00 0.00 +0.461 C ATOM 46 F LIG 1 -0.044 -6.741 -1.683 0.00 0.00 -0.165 F ATOM 47 F LIG 1 1.972 -6.211 -1.038 0.00 0.00 -0.165 F ATOM 48 F LIG 1 0.278 -5.859 0.285 0.00 0.00 -0.165 F ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 5 34 TORSDOF 14 ENDMDL MODEL 5827 REMARK Name = DCSD006454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.439 -2.157 3.010 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -4.417 -2.590 4.336 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -3.199 -2.844 4.967 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -2.003 -2.665 4.271 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -2.025 -2.232 2.946 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -3.243 -1.978 2.315 0.00 0.00 +0.003 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -8.082 -1.351 0.994 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -7.437 -0.336 1.700 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -6.239 -0.601 2.364 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -5.686 -1.881 2.320 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -6.331 -2.896 1.614 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -7.529 -2.631 0.950 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 2 13 ATOM 13 C LIG 1 -5.640 -2.786 5.093 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -6.273 -4.029 5.084 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -7.448 -4.218 5.812 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -7.990 -3.164 6.548 0.00 0.00 +0.122 A ATOM 17 C LIG 1 -7.356 -1.921 6.557 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -6.181 -1.732 5.829 0.00 0.00 +0.001 A BRANCH 16 19 ATOM 19 S LIG 1 -9.459 -3.401 7.461 0.00 0.00 +0.081 S ATOM 20 CL LIG 1 -10.906 -2.901 6.101 0.00 0.00 +0.060 Cl ATOM 21 O LIG 1 -9.662 -4.814 7.723 0.00 0.00 -0.153 OA ATOM 22 O LIG 1 -9.532 -2.404 8.512 0.00 0.00 -0.153 OA ENDBRANCH 16 19 ENDBRANCH 2 13 BRANCH 4 23 ATOM 23 C LIG 1 -0.747 -2.939 4.957 0.00 0.00 +0.181 C ATOM 24 O LIG 1 0.023 -3.822 4.535 0.00 0.00 -0.291 OA BRANCH 23 25 ATOM 25 C LIG 1 -0.384 -2.152 6.222 0.00 0.00 +0.139 C BRANCH 25 26 ATOM 26 C LIG 1 1.093 -1.908 6.470 0.00 0.00 +0.224 C ATOM 27 O LIG 1 1.896 -1.760 5.548 0.00 0.00 -0.290 OA BRANCH 26 28 ATOM 28 C LIG 1 1.544 -1.783 7.912 0.00 0.00 +0.377 C ATOM 29 F LIG 1 2.895 -1.614 7.971 0.00 0.00 -0.190 F ATOM 30 F LIG 1 1.289 -2.939 8.587 0.00 0.00 -0.190 F BRANCH 28 31 ATOM 31 C LIG 1 0.882 -0.639 8.662 0.00 0.00 +0.410 C ATOM 32 F LIG 1 -0.454 -0.860 8.750 0.00 0.00 -0.189 F ATOM 33 F LIG 1 1.351 -0.647 9.941 0.00 0.00 -0.189 F BRANCH 31 34 ATOM 34 C LIG 1 1.118 0.736 8.086 0.00 0.00 +0.461 C ATOM 35 F LIG 1 0.486 1.685 8.808 0.00 0.00 -0.165 F ATOM 36 F LIG 1 2.430 1.046 8.050 0.00 0.00 -0.165 F ATOM 37 F LIG 1 0.650 0.803 6.820 0.00 0.00 -0.165 F ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 4 23 BRANCH 5 38 ATOM 38 C LIG 1 -0.764 -2.033 2.176 0.00 0.00 +0.181 C ATOM 39 O LIG 1 0.052 -1.204 2.571 0.00 0.00 -0.291 OA BRANCH 38 40 ATOM 40 C LIG 1 -0.549 -2.845 0.913 0.00 0.00 +0.139 C BRANCH 40 41 ATOM 41 C LIG 1 0.896 -3.175 0.587 0.00 0.00 +0.224 C ATOM 42 O LIG 1 1.738 -3.365 1.465 0.00 0.00 -0.290 OA BRANCH 41 43 ATOM 43 C LIG 1 1.260 -3.335 -0.877 0.00 0.00 +0.377 C ATOM 44 F LIG 1 2.593 -3.582 -1.008 0.00 0.00 -0.190 F ATOM 45 F LIG 1 1.035 -2.170 -1.546 0.00 0.00 -0.190 F BRANCH 43 46 ATOM 46 C LIG 1 0.492 -4.442 -1.580 0.00 0.00 +0.410 C ATOM 47 F LIG 1 -0.832 -4.145 -1.596 0.00 0.00 -0.189 F ATOM 48 F LIG 1 0.891 -4.469 -2.882 0.00 0.00 -0.189 F BRANCH 46 49 ATOM 49 C LIG 1 0.680 -5.825 -1.005 0.00 0.00 +0.461 C ATOM 50 F LIG 1 -0.044 -6.741 -1.683 0.00 0.00 -0.165 F ATOM 51 F LIG 1 1.972 -6.211 -1.038 0.00 0.00 -0.165 F ATOM 52 F LIG 1 0.278 -5.859 0.285 0.00 0.00 -0.165 F ENDBRANCH 46 49 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 5 38 TORSDOF 15 ENDMDL MODEL 5828 REMARK Name = DCSD006455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.185 0.378 -0.123 0.00 0.00 +0.064 C ATOM 2 N LIG 1 -0.137 0.862 -0.270 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.936 -0.012 0.254 0.00 0.00 +0.048 C ATOM 4 C LIG 1 -2.415 0.139 0.381 0.00 0.00 +0.051 C ATOM 5 C LIG 1 -0.198 -1.224 0.778 0.00 0.00 +0.093 C ATOM 6 C LIG 1 1.201 -0.821 0.471 0.00 0.00 +0.025 C ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 3.147 0.434 -1.632 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.382 1.045 -0.639 0.00 0.00 +0.016 A ATOM 9 C LIG 1 2.758 2.291 -0.137 0.00 0.00 +0.002 A ATOM 10 C LIG 1 3.899 2.925 -0.627 0.00 0.00 +0.011 A ATOM 11 C LIG 1 4.664 2.314 -1.621 0.00 0.00 +0.058 A ATOM 12 CL LIG 1 6.071 3.097 -2.227 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 4.288 1.069 -2.123 0.00 0.00 +0.011 A ENDBRANCH 1 8 BRANCH 2 14 ATOM 14 C LIG 1 -0.538 2.091 -0.839 0.00 0.00 +0.064 A ATOM 15 C LIG 1 -1.252 3.014 -0.074 0.00 0.00 +0.019 A ATOM 16 C LIG 1 -1.648 4.228 -0.636 0.00 0.00 +0.021 A ATOM 17 C LIG 1 -1.330 4.519 -1.963 0.00 0.00 +0.125 A ATOM 18 C LIG 1 -0.617 3.596 -2.728 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -0.220 2.382 -2.166 0.00 0.00 +0.019 A BRANCH 17 20 ATOM 20 S LIG 1 -1.824 6.038 -2.666 0.00 0.00 +0.093 S ATOM 21 O LIG 1 -2.979 6.534 -1.930 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 -1.903 5.872 -4.110 0.00 0.00 -0.150 OA BRANCH 20 23 ATOM 23 N LIG 1 -0.476 7.021 -2.297 0.00 0.00 +0.039 NA ATOM 24 H LIG 1 -0.590 7.746 -1.577 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 0.145 7.296 -3.067 0.00 0.00 +0.000 HD ENDBRANCH 20 23 ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 5 26 ATOM 26 C LIG 1 -0.543 -2.458 -0.014 0.00 0.00 +0.389 C ATOM 27 O LIG 1 -0.970 -3.427 0.675 0.00 0.00 -0.240 OA ATOM 28 O LIG 1 -0.362 -2.367 -1.260 0.00 0.00 -0.240 OA ENDBRANCH 5 26 TORSDOF 5 ENDMDL MODEL 5829 REMARK Name = DCSD006456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.185 0.378 -0.123 0.00 0.00 +0.064 C ATOM 2 N LIG 1 -0.137 0.862 -0.270 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.936 -0.012 0.254 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -2.415 0.139 0.381 0.00 0.00 +0.051 C ATOM 5 C LIG 1 -0.198 -1.224 0.778 0.00 0.00 +0.069 C ATOM 6 C LIG 1 1.201 -0.821 0.471 0.00 0.00 +0.023 C ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 3.147 0.434 -1.632 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.382 1.045 -0.639 0.00 0.00 +0.016 A ATOM 9 C LIG 1 2.758 2.291 -0.137 0.00 0.00 +0.002 A ATOM 10 C LIG 1 3.899 2.925 -0.627 0.00 0.00 +0.011 A ATOM 11 C LIG 1 4.664 2.314 -1.621 0.00 0.00 +0.058 A ATOM 12 CL LIG 1 6.071 3.097 -2.227 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 4.288 1.069 -2.123 0.00 0.00 +0.011 A ENDBRANCH 1 8 BRANCH 2 14 ATOM 14 C LIG 1 -0.538 2.091 -0.839 0.00 0.00 +0.064 A ATOM 15 C LIG 1 -1.252 3.014 -0.074 0.00 0.00 +0.019 A ATOM 16 C LIG 1 -1.648 4.228 -0.636 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -1.330 4.519 -1.963 0.00 0.00 +0.129 A ATOM 18 C LIG 1 -0.617 3.596 -2.728 0.00 0.00 +0.022 A ATOM 19 C LIG 1 -0.220 2.382 -2.166 0.00 0.00 +0.019 A BRANCH 17 20 ATOM 20 S LIG 1 -1.824 6.038 -2.666 0.00 0.00 +0.102 S ATOM 21 O LIG 1 -2.992 6.511 -1.929 0.00 0.00 -0.146 OA ATOM 22 O LIG 1 -1.928 5.808 -4.102 0.00 0.00 -0.146 OA BRANCH 20 23 ATOM 23 N LIG 1 -0.573 7.049 -2.353 0.00 0.00 -0.110 NA ATOM 24 C LIG 1 -0.636 8.277 -2.755 0.00 0.00 +0.186 C BRANCH 24 25 ATOM 25 N LIG 1 -1.657 8.901 -3.448 0.00 0.00 -0.286 N ATOM 26 C LIG 1 -1.558 9.143 -4.880 0.00 0.00 +0.114 C ATOM 27 C LIG 1 -2.745 9.566 -2.745 0.00 0.00 +0.114 C ENDBRANCH 24 25 ENDBRANCH 20 23 ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 5 28 ATOM 28 C LIG 1 -0.543 -2.458 -0.014 0.00 0.00 +0.272 C ATOM 29 O LIG 1 -0.392 -2.470 -1.237 0.00 0.00 -0.268 OA ATOM 30 N LIG 1 -1.007 -3.528 0.712 0.00 0.00 -0.163 N ATOM 31 C LIG 1 -1.373 -4.801 0.118 0.00 0.00 +0.148 C BRANCH 30 32 ATOM 32 O LIG 1 -1.177 -3.505 2.109 0.00 0.00 -0.260 OA ATOM 33 C LIG 1 0.031 -3.936 2.730 0.00 0.00 +0.206 C ENDBRANCH 30 32 ENDBRANCH 5 28 TORSDOF 7 ENDMDL MODEL 5830 REMARK Name = DCSD006457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.185 0.378 -0.123 0.00 0.00 +0.064 C ATOM 2 N LIG 1 -0.137 0.862 -0.270 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.936 -0.012 0.254 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -2.415 0.139 0.381 0.00 0.00 +0.051 C ATOM 5 C LIG 1 -0.198 -1.224 0.778 0.00 0.00 +0.048 C ATOM 6 C LIG 1 1.201 -0.821 0.471 0.00 0.00 +0.021 C ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 3.147 0.434 -1.632 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.382 1.045 -0.639 0.00 0.00 +0.016 A ATOM 9 C LIG 1 2.758 2.291 -0.137 0.00 0.00 +0.002 A ATOM 10 C LIG 1 3.899 2.925 -0.627 0.00 0.00 +0.011 A ATOM 11 C LIG 1 4.664 2.314 -1.621 0.00 0.00 +0.058 A ATOM 12 CL LIG 1 6.071 3.097 -2.227 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 4.288 1.069 -2.123 0.00 0.00 +0.011 A ENDBRANCH 1 8 BRANCH 2 14 ATOM 14 C LIG 1 -0.538 2.091 -0.839 0.00 0.00 +0.064 A ATOM 15 C LIG 1 -1.252 3.014 -0.074 0.00 0.00 +0.019 A ATOM 16 C LIG 1 -1.648 4.228 -0.636 0.00 0.00 +0.021 A ATOM 17 C LIG 1 -1.330 4.519 -1.963 0.00 0.00 +0.125 A ATOM 18 C LIG 1 -0.617 3.596 -2.728 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -0.220 2.382 -2.166 0.00 0.00 +0.019 A BRANCH 17 20 ATOM 20 S LIG 1 -1.824 6.038 -2.666 0.00 0.00 +0.093 S ATOM 21 O LIG 1 -2.979 6.534 -1.930 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 -1.903 5.872 -4.110 0.00 0.00 -0.150 OA BRANCH 20 23 ATOM 23 N LIG 1 -0.476 7.021 -2.297 0.00 0.00 +0.039 NA ATOM 24 H LIG 1 -0.590 7.746 -1.577 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 0.145 7.296 -3.067 0.00 0.00 +0.000 HD ENDBRANCH 20 23 ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 5 26 ATOM 26 C LIG 1 -0.543 -2.458 -0.014 0.00 0.00 +0.174 C ATOM 27 O LIG 1 -0.930 -2.376 -1.179 0.00 0.00 -0.291 OA BRANCH 26 28 ATOM 28 C LIG 1 -0.384 -3.783 0.710 0.00 0.00 +0.069 C ATOM 29 C LIG 1 -0.780 -4.970 -0.150 0.00 0.00 +0.009 C ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6 ENDMDL MODEL 5831 REMARK Name = DCSD006458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.808 4.238 1.539 0.00 0.00 +0.069 A ATOM 2 C LIG 1 -3.023 2.860 1.581 0.00 0.00 +0.290 A ATOM 3 C LIG 1 -2.361 2.024 0.681 0.00 0.00 +0.073 A ATOM 4 C LIG 1 -1.485 2.565 -0.259 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -1.270 3.943 -0.301 0.00 0.00 -0.002 A ATOM 6 C LIG 1 -1.932 4.779 0.598 0.00 0.00 +0.006 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -4.772 6.867 4.225 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -3.536 6.317 4.566 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.890 5.452 3.682 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -3.480 5.138 2.458 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -4.716 5.688 2.118 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -5.361 6.553 3.001 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 2 13 ATOM 13 N LIG 1 -3.910 2.274 2.527 0.00 0.00 +0.081 N ATOM 14 O LIG 1 -5.116 2.133 2.217 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 -3.458 1.918 3.640 0.00 0.00 -0.576 OA ENDBRANCH 2 13 BRANCH 4 16 ATOM 16 C LIG 1 -0.773 1.667 -1.226 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 N LIG 1 0.294 0.970 -0.529 0.00 0.00 -0.302 N ATOM 18 C LIG 1 1.524 1.228 -0.285 0.00 0.00 +0.123 C ATOM 19 C LIG 1 2.148 0.105 0.494 0.00 0.00 +0.121 C ATOM 20 N LIG 1 1.079 -0.910 0.697 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 0.039 -0.410 0.115 0.00 0.00 +0.179 C BRANCH 18 22 ATOM 22 C LIG 1 2.288 2.426 -0.676 0.00 0.00 +0.253 C ATOM 23 O LIG 1 2.035 3.057 -1.689 0.00 0.00 -0.281 OA ENDBRANCH 18 22 ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 5 ENDMDL MODEL 5832 REMARK Name = DCSD006459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.741 -0.418 0.687 0.00 0.00 +0.132 C ATOM 2 C LIG 1 1.855 -1.240 0.027 0.00 0.00 +0.120 C ATOM 3 N LIG 1 1.560 -2.264 1.007 0.00 0.00 -0.242 N ATOM 4 C LIG 1 2.231 -3.401 1.360 0.00 0.00 +0.405 C ATOM 5 O LIG 1 3.311 -3.741 0.884 0.00 0.00 -0.226 OA ATOM 6 C LIG 1 0.302 -1.685 1.432 0.00 0.00 +0.120 C ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 -0.241 0.022 -0.259 0.00 0.00 -0.236 N ATOM 8 H LIG 1 -1.166 -0.406 -0.236 0.00 0.00 +0.000 HD BRANCH 7 14 ATOM 9 C LIG 1 -0.810 2.350 -3.061 0.00 0.00 +0.002 A ATOM 10 C LIG 1 0.435 2.974 -3.142 0.00 0.00 +0.006 A ATOM 11 C LIG 1 1.454 2.613 -2.261 0.00 0.00 +0.031 A ATOM 12 I LIG 1 3.308 3.543 -2.382 0.00 0.00 -0.043 I ATOM 13 C LIG 1 1.229 1.628 -1.299 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -0.016 1.004 -1.218 0.00 0.00 +0.066 A ATOM 15 C LIG 1 -1.036 1.365 -2.099 0.00 0.00 +0.016 A ENDBRANCH 7 14 ENDBRANCH 1 7 BRANCH 4 16 ATOM 16 O LIG 1 1.546 -4.109 2.308 0.00 0.00 -0.442 OA BRANCH 16 17 ATOM 17 C LIG 1 2.164 -5.323 2.748 0.00 0.00 +0.138 C ATOM 18 C LIG 1 2.317 -6.255 1.547 0.00 0.00 +0.044 C ATOM 19 C LIG 1 1.252 -5.949 3.800 0.00 0.00 +0.044 C ATOM 20 C LIG 1 3.527 -4.984 3.351 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 4 ENDMDL MODEL 5833 REMARK Name = DCSD006460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 38.219 -8.369 0.000 0.00 0.00 +0.000 C ATOM 2 N LIG 1 37.324 -9.601 0.000 0.00 0.00 +0.000 N ATOM 3 C LIG 1 37.795 -11.050 0.000 0.00 0.00 +0.000 C ATOM 4 O LIG 1 36.718 -12.127 0.000 0.00 0.00 +0.000 OA ATOM 5 C LIG 1 35.876 -9.131 0.000 0.00 0.00 +0.000 C ATOM 6 C LIG 1 35.876 -7.608 0.000 0.00 0.00 +0.000 C ATOM 7 C LIG 1 34.557 -6.846 0.000 0.00 0.00 +0.000 C ATOM 8 C LIG 1 33.238 -7.608 0.000 0.00 0.00 +0.000 C ATOM 9 C LIG 1 33.238 -9.131 0.000 0.00 0.00 +0.000 C ATOM 10 C LIG 1 34.557 -9.892 0.000 0.00 0.00 +0.000 C ATOM 11 C LIG 1 37.324 -7.137 0.000 0.00 0.00 +0.000 C ENDROOT BRANCH 1 12 ATOM 12 XX LIG 1 39.742 -8.369 0.000 0.00 0.00 +0.000 Xx ATOM 13 O LIG 1 40.501 -8.369 -1.321 0.00 0.00 +0.000 OA ATOM 14 O LIG 1 40.501 -8.369 1.316 0.00 0.00 +0.000 OA ENDBRANCH 1 12 BRANCH 3 15 ATOM 15 O LIG 1 39.266 -11.444 0.000 0.00 0.00 +0.000 OA BRANCH 15 16 ATOM 16 C LIG 1 39.660 -12.915 0.000 0.00 0.00 +0.000 C ATOM 17 C LIG 1 39.100 -13.569 1.262 0.00 0.00 +0.000 C ATOM 18 C LIG 1 41.185 -12.983 -0.008 0.00 0.00 +0.000 C ATOM 19 C LIG 1 39.086 -13.572 -1.254 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 3 15 BRANCH 8 20 ATOM 20 O LIG 1 31.919 -6.846 0.000 0.00 0.00 +0.000 OA BRANCH 20 21 ATOM 21 C LIG 1 32.223 -5.523 0.000 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C LIG 1 30.951 -4.727 0.000 0.00 0.00 +0.000 A ATOM 23 C LIG 1 30.360 -4.358 1.208 0.00 0.00 +0.000 A ATOM 24 C LIG 1 29.177 -3.619 1.209 0.00 0.00 +0.000 A ATOM 25 C LIG 1 28.585 -3.249 0.001 0.00 0.00 +0.000 A ATOM 26 C LIG 1 29.175 -3.619 -1.207 0.00 0.00 +0.000 A ATOM 27 C LIG 1 30.358 -4.358 -1.208 0.00 0.00 +0.000 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 8 20 TORSDOF 6 ENDMDL MODEL 5834 REMARK Name = DCSD006461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.053 0.068 0.261 0.00 0.00 +0.078 A ATOM 2 C LIG 1 -1.607 1.320 0.586 0.00 0.00 +0.290 A ATOM 3 C LIG 1 -2.955 1.435 0.926 0.00 0.00 +0.081 A ATOM 4 C LIG 1 -3.701 0.274 0.923 0.00 0.00 +0.079 A ATOM 5 C LIG 1 -5.086 0.039 1.228 0.00 0.00 +0.227 C ATOM 6 O LIG 1 -5.874 0.882 1.608 0.00 0.00 -0.287 OA ATOM 7 C LIG 1 -5.340 -1.425 1.001 0.00 0.00 +0.324 C ATOM 8 O LIG 1 -4.060 -2.006 0.671 0.00 0.00 -0.461 OA ATOM 9 C LIG 1 -3.173 -0.962 0.607 0.00 0.00 +0.143 A ATOM 10 C LIG 1 -1.840 -1.089 0.272 0.00 0.00 +0.043 A ENDROOT BRANCH 2 11 ATOM 11 N LIG 1 -0.783 2.477 0.568 0.00 0.00 +0.081 N ATOM 12 O LIG 1 -1.289 3.588 0.860 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 0.427 2.357 0.261 0.00 0.00 -0.576 OA ENDBRANCH 2 11 BRANCH 7 14 ATOM 14 C LIG 1 -5.860 -2.151 2.193 0.00 0.00 +0.366 C ATOM 15 O LIG 1 -5.254 -3.043 2.770 0.00 0.00 -0.246 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.091 -1.666 2.521 0.00 0.00 -0.442 OA ATOM 17 C LIG 1 -7.711 -2.278 3.656 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 7 14 TORSDOF 3 ENDMDL MODEL 5835 REMARK Name = DCSD006462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.961 0.142 3.956 0.00 0.00 -0.177 N ATOM 2 H LIG 1 2.304 0.560 4.818 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.083 0.832 2.756 0.00 0.00 +0.266 C ATOM 4 O LIG 1 1.768 0.383 1.657 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.661 2.197 2.844 0.00 0.00 +0.056 A ATOM 6 C LIG 1 3.336 2.742 1.751 0.00 0.00 +0.011 A ATOM 7 C LIG 1 3.878 4.024 1.835 0.00 0.00 +0.035 A ATOM 8 BR LIG 1 4.792 4.762 0.354 0.00 0.00 -0.049 Br ATOM 9 C LIG 1 3.747 4.762 3.011 0.00 0.00 +0.007 A ATOM 10 C LIG 1 3.073 4.217 4.104 0.00 0.00 +0.001 A ATOM 11 C LIG 1 2.530 2.935 4.021 0.00 0.00 +0.005 A ENDBRANCH 3 5 BRANCH 1 12 ATOM 12 C LIG 1 1.442 -1.198 4.031 0.00 0.00 +0.284 C BRANCH 12 13 ATOM 13 C LIG 1 0.769 -1.407 5.317 0.00 0.00 +0.106 C ATOM 14 N LIG 1 0.234 -1.573 6.333 0.00 0.00 -0.194 NA ENDBRANCH 12 13 BRANCH 12 15 ATOM 15 C LIG 1 2.523 -2.243 3.810 0.00 0.00 +0.352 C ATOM 16 O LIG 1 2.287 -3.446 3.759 0.00 0.00 -0.247 OA BRANCH 15 17 ATOM 17 O LIG 1 3.751 -1.678 3.627 0.00 0.00 -0.447 OA BRANCH 17 18 ATOM 18 C LIG 1 4.821 -2.589 3.356 0.00 0.00 +0.209 C ATOM 19 C LIG 1 6.104 -1.805 3.180 0.00 0.00 +0.051 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 5836 REMARK Name = DCSD006463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.936 -4.091 5.889 0.00 0.00 +0.112 A ATOM 2 S LIG 1 -2.700 -3.797 4.736 0.00 0.00 -0.050 S ATOM 3 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -3.420 -2.020 6.396 0.00 0.00 +0.179 A ATOM 5 N LIG 1 -4.228 -3.098 6.700 0.00 0.00 -0.231 NA ENDROOT BRANCH 1 11 ATOM 6 C LIG 1 -5.124 -7.460 4.794 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -5.807 -7.888 5.933 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -5.873 -7.065 7.057 0.00 0.00 +0.035 A ATOM 9 BR LIG 1 -6.798 -7.647 8.600 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 -5.257 -5.814 7.043 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -4.574 -5.386 5.904 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -4.508 -6.209 4.780 0.00 0.00 +0.002 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.134 N ATOM 14 H LIG 1 -1.481 -0.433 5.158 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -0.708 -1.659 3.718 0.00 0.00 +0.426 C ATOM 16 O LIG 1 -0.621 -2.709 3.092 0.00 0.00 -0.224 OA BRANCH 15 17 ATOM 17 O LIG 1 0.068 -0.559 3.459 0.00 0.00 -0.441 OA BRANCH 17 18 ATOM 18 C LIG 1 1.013 -0.691 2.396 0.00 0.00 +0.138 C ATOM 19 C LIG 1 1.982 -1.820 2.744 0.00 0.00 +0.044 C ATOM 20 C LIG 1 1.757 0.637 2.275 0.00 0.00 +0.044 C ATOM 21 C LIG 1 0.254 -1.001 1.107 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 3 13 BRANCH 4 22 ATOM 22 C LIG 1 -3.542 -0.800 7.144 0.00 0.00 +0.361 C ATOM 23 O LIG 1 -2.864 0.231 6.951 0.00 0.00 -0.243 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.506 -0.881 8.120 0.00 0.00 -0.444 OA BRANCH 24 25 ATOM 25 C LIG 1 -4.724 0.276 8.934 0.00 0.00 +0.209 C ATOM 26 C LIG 1 -5.819 -0.024 9.935 0.00 0.00 +0.051 C ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 4 22 TORSDOF 7 ENDMDL MODEL 5837 REMARK Name = DCSD006464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.053 0.068 0.261 0.00 0.00 +0.078 A ATOM 2 C LIG 1 -1.607 1.320 0.586 0.00 0.00 +0.290 A ATOM 3 C LIG 1 -2.955 1.435 0.926 0.00 0.00 +0.081 A ATOM 4 C LIG 1 -3.701 0.274 0.923 0.00 0.00 +0.079 A ATOM 5 C LIG 1 -5.086 0.039 1.228 0.00 0.00 +0.227 C ATOM 6 O LIG 1 -5.874 0.882 1.608 0.00 0.00 -0.287 OA ATOM 7 C LIG 1 -5.340 -1.425 1.001 0.00 0.00 +0.324 C ATOM 8 O LIG 1 -4.060 -2.006 0.671 0.00 0.00 -0.461 OA ATOM 9 C LIG 1 -3.173 -0.962 0.607 0.00 0.00 +0.143 A ATOM 10 C LIG 1 -1.840 -1.089 0.272 0.00 0.00 +0.043 A ENDROOT BRANCH 2 11 ATOM 11 N LIG 1 -0.783 2.477 0.568 0.00 0.00 +0.081 N ATOM 12 O LIG 1 -1.289 3.588 0.860 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 0.427 2.357 0.261 0.00 0.00 -0.576 OA ENDBRANCH 2 11 BRANCH 7 14 ATOM 14 C LIG 1 -5.860 -2.151 2.193 0.00 0.00 +0.365 C ATOM 15 O LIG 1 -5.254 -3.043 2.770 0.00 0.00 -0.246 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.091 -1.666 2.521 0.00 0.00 -0.453 OA BRANCH 16 17 ATOM 17 C LIG 1 -7.711 -2.278 3.656 0.00 0.00 +0.136 C ATOM 18 C LIG 1 -7.897 -3.767 3.365 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -9.063 -1.599 3.864 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -6.812 -2.070 4.873 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 7 14 TORSDOF 4 ENDMDL MODEL 5838 REMARK Name = DCSD006465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.330 -1.717 0.295 0.00 0.00 -0.127 N ATOM 2 N LIG 1 -1.585 -1.591 -0.383 0.00 0.00 -0.142 NA ATOM 3 C LIG 1 -1.743 -0.303 -0.394 0.00 0.00 +0.138 C ATOM 4 BR LIG 1 -3.256 0.461 -1.214 0.00 0.00 -0.026 Br ATOM 5 C LIG 1 -0.720 0.494 0.343 0.00 0.00 +0.051 C ATOM 6 C LIG 1 0.011 1.585 -0.374 0.00 0.00 +0.079 C ATOM 7 C LIG 1 1.335 1.701 -0.181 0.00 0.00 +0.290 C ATOM 8 C LIG 1 2.116 0.808 0.644 0.00 0.00 +0.077 C ATOM 9 C LIG 1 1.613 -0.363 1.069 0.00 0.00 +0.027 C ATOM 10 C LIG 1 0.241 -0.616 0.619 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 11 S LIG 1 0.355 -3.257 0.408 0.00 0.00 +0.101 S ATOM 12 O LIG 1 -0.725 -4.214 0.277 0.00 0.00 -0.146 OA ATOM 13 O LIG 1 1.234 -3.233 1.558 0.00 0.00 -0.146 OA BRANCH 11 19 ATOM 14 C LIG 1 3.466 -3.247 -2.165 0.00 0.00 -0.003 A ATOM 15 C LIG 1 2.833 -3.307 -3.407 0.00 0.00 -0.022 A ATOM 16 C LIG 1 3.646 -3.323 -4.657 0.00 0.00 +0.031 C ATOM 17 C LIG 1 1.441 -3.351 -3.479 0.00 0.00 -0.003 A ATOM 18 C LIG 1 0.681 -3.335 -2.309 0.00 0.00 +0.020 A ATOM 19 C LIG 1 1.313 -3.275 -1.068 0.00 0.00 +0.129 A ATOM 20 C LIG 1 2.706 -3.231 -0.995 0.00 0.00 +0.020 A ENDBRANCH 11 19 ENDBRANCH 1 11 BRANCH 7 21 ATOM 21 N LIG 1 1.963 2.798 -0.830 0.00 0.00 +0.081 N ATOM 22 O LIG 1 1.548 3.930 -0.541 0.00 0.00 +0.042 OA ATOM 23 O LIG 1 2.872 2.527 -1.629 0.00 0.00 -0.576 OA ENDBRANCH 7 21 TORSDOF 3 ENDMDL MODEL 5839 REMARK Name = DCSD006466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.117 S ATOM 2 O LIG 1 -0.115 1.468 3.424 0.00 0.00 -0.145 OA ATOM 3 O LIG 1 -1.154 -0.818 3.632 0.00 0.00 -0.145 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.131 A ATOM 5 C LIG 1 0.785 -1.859 1.717 0.00 0.00 +0.020 A ATOM 6 C LIG 1 1.863 -2.434 1.045 0.00 0.00 -0.003 A ATOM 7 C LIG 1 2.921 -1.635 0.611 0.00 0.00 -0.022 A ATOM 8 C LIG 1 4.073 -2.250 -0.108 0.00 0.00 +0.031 C ATOM 9 C LIG 1 2.900 -0.260 0.849 0.00 0.00 -0.003 A ATOM 10 C LIG 1 1.821 0.315 1.521 0.00 0.00 +0.020 A ENDBRANCH 1 4 BRANCH 1 12 ATOM 11 N LIG 1 -2.683 1.167 2.021 0.00 0.00 -0.151 NA ATOM 12 N LIG 1 -1.637 0.630 1.605 0.00 0.00 -0.027 NA BRANCH 11 13 ATOM 13 C LIG 1 -3.590 1.498 0.923 0.00 0.00 +0.177 C BRANCH 13 17 ATOM 14 C LIG 1 -7.127 3.491 2.319 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -6.003 4.235 1.959 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -4.854 3.587 1.506 0.00 0.00 -0.002 A ATOM 17 C LIG 1 -4.829 2.195 1.412 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -5.953 1.452 1.771 0.00 0.00 -0.002 A ATOM 19 C LIG 1 -7.102 2.100 2.225 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 5840 REMARK Name = DCSD006467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.817 5.525 -2.681 0.00 0.00 +0.015 C ATOM 2 C LIG 1 3.529 5.149 -1.299 0.00 0.00 +0.035 C ATOM 3 BR LIG 1 3.941 6.394 0.033 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 3.014 3.940 -1.002 0.00 0.00 +0.008 C ATOM 5 C LIG 1 2.750 2.933 -2.079 0.00 0.00 +0.016 C ATOM 6 C LIG 1 2.481 3.701 -3.375 0.00 0.00 +0.096 C ATOM 7 N LIG 1 1.430 3.243 -3.949 0.00 0.00 -0.184 N ATOM 8 C LIG 1 0.787 2.320 -3.131 0.00 0.00 +0.104 C ATOM 9 C LIG 1 1.477 2.133 -2.001 0.00 0.00 -0.001 C ATOM 10 C LIG 1 3.318 4.854 -3.735 0.00 0.00 +0.094 C ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 1.139 1.228 -0.850 0.00 0.00 +0.027 C ATOM 12 C LIG 1 2.279 0.215 -0.625 0.00 0.00 +0.026 C ATOM 13 C LIG 1 2.086 -0.729 0.584 0.00 0.00 +0.111 C ATOM 14 S LIG 1 0.523 -1.639 0.388 0.00 0.00 -0.013 S ATOM 15 O LIG 1 0.162 -2.228 1.663 0.00 0.00 -0.173 OA ATOM 16 O LIG 1 0.617 -2.468 -0.800 0.00 0.00 -0.173 OA ATOM 17 C LIG 1 -0.652 -0.349 0.043 0.00 0.00 +0.151 C ATOM 18 C LIG 1 2.085 0.050 1.910 0.00 0.00 +0.024 C ATOM 19 C LIG 1 3.240 -1.746 0.620 0.00 0.00 +0.024 C ATOM 20 C LIG 1 -0.206 0.531 -1.112 0.00 0.00 +0.030 C ENDBRANCH 9 11 BRANCH 7 21 ATOM 21 O LIG 1 0.826 3.733 -5.064 0.00 0.00 -0.080 OA ATOM 22 H LIG 1 -0.025 3.264 -5.027 0.00 0.00 +0.000 HD ENDBRANCH 7 21 BRANCH 10 23 ATOM 23 C LIG 1 3.651 5.300 -5.085 0.00 0.00 +0.343 C ATOM 24 O LIG 1 3.884 6.464 -5.380 0.00 0.00 -0.245 OA BRANCH 23 25 ATOM 25 O LIG 1 3.653 4.224 -5.915 0.00 0.00 -0.441 OA ATOM 26 C LIG 1 3.965 4.501 -7.284 0.00 0.00 +0.256 C ENDBRANCH 23 25 ENDBRANCH 10 23 TORSDOF 4 ENDMDL MODEL 5841 REMARK Name = DCSD006468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.001 A ATOM 2 C LIG 1 0.677 -0.526 4.796 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.635 -0.547 6.190 0.00 0.00 +0.047 A ATOM 4 I LIG 1 -1.017 0.339 7.129 0.00 0.00 -0.041 I ATOM 5 C LIG 1 1.671 -1.142 6.910 0.00 0.00 +0.101 A ATOM 6 C LIG 1 2.749 -1.716 6.236 0.00 0.00 +0.093 A ATOM 7 C LIG 1 2.791 -1.695 4.842 0.00 0.00 +0.008 A ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.886 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.281 -2.104 0.550 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.238 -2.125 1.944 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.405 -0.011 2.013 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.448 0.011 0.619 0.00 0.00 +0.000 A ENDBRANCH 1 11 BRANCH 5 14 ATOM 14 N LIG 1 1.650 -1.173 8.325 0.00 0.00 -0.127 N ATOM 15 H LIG 1 0.856 -0.805 8.804 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 2.383 -1.647 8.808 0.00 0.00 +0.000 HD ENDBRANCH 5 14 BRANCH 6 17 ATOM 17 C LIG 1 3.851 -2.346 6.954 0.00 0.00 +0.343 C ATOM 18 O LIG 1 4.231 -2.008 8.081 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 O LIG 1 4.409 -3.358 6.225 0.00 0.00 -0.441 OA ATOM 20 C LIG 1 5.503 -4.057 6.827 0.00 0.00 +0.256 C ENDBRANCH 17 19 ENDBRANCH 6 17 TORSDOF 4 ENDMDL MODEL 5842 REMARK Name = DCSD006469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.667 -0.127 -0.399 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.986 1.166 -0.409 0.00 0.00 +0.000 C ATOM 3 BR LIG 1 2.069 2.686 -0.268 0.00 0.00 +0.000 Br ATOM 4 C LIG 1 -0.357 1.230 -0.537 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -1.161 -0.018 -0.714 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -0.443 -1.156 -0.001 0.00 0.00 +0.000 C ATOM 7 N LIG 1 -1.179 -1.899 0.769 0.00 0.00 +0.000 NA ATOM 8 C LIG 1 -2.391 -1.261 0.784 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -2.443 -0.159 0.031 0.00 0.00 +0.000 C ATOM 10 C LIG 1 1.016 -1.284 -0.193 0.00 0.00 +0.000 C ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 1.757 -2.536 -0.079 0.00 0.00 +0.000 C ATOM 12 O LIG 1 2.976 -2.616 -0.160 0.00 0.00 +0.000 OA BRANCH 11 13 ATOM 13 O LIG 1 0.878 -3.552 0.125 0.00 0.00 +0.000 OA ATOM 14 C LIG 1 1.458 -4.854 0.259 0.00 0.00 +0.000 C ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 4 15 ATOM 15 O LIG 1 -1.028 2.435 -0.599 0.00 0.00 +0.000 OA BRANCH 15 16 ATOM 16 SI LIG 1 -1.289 3.153 -2.074 0.00 0.00 +0.000 Si ATOM 17 C LIG 1 0.227 3.040 -3.184 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -2.752 2.384 -2.975 0.00 0.00 +0.000 C BRANCH 16 19 ATOM 19 C LIG 1 -1.673 4.981 -1.808 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -1.884 5.684 -3.167 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -0.503 5.669 -1.069 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -2.955 5.138 -0.962 0.00 0.00 +0.000 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 5 ENDMDL MODEL 5843 REMARK Name = DCSD006470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.299 -1.837 0.160 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.948 -1.343 -0.010 0.00 0.00 +0.002 C ATOM 3 C LIG 1 1.251 0.087 0.293 0.00 0.00 +0.019 C ATOM 4 C LIG 1 -0.000 0.912 0.035 0.00 0.00 +0.088 C ATOM 5 N LIG 1 0.164 1.987 -0.673 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 1.465 1.911 -1.093 0.00 0.00 +0.099 C ATOM 7 C LIG 1 -1.284 0.394 0.545 0.00 0.00 +0.097 C ATOM 8 C LIG 1 2.124 0.835 -0.651 0.00 0.00 +0.022 C ATOM 9 C LIG 1 -1.379 -0.943 0.596 0.00 0.00 +0.008 C ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -0.959 -5.989 -0.567 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.041 -5.588 0.403 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.175 -4.231 0.641 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.528 -3.274 -0.092 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.447 -3.675 -1.062 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -1.662 -5.033 -1.299 0.00 0.00 +0.000 A ENDBRANCH 1 13 BRANCH 7 16 ATOM 16 C LIG 1 -2.461 1.270 0.891 0.00 0.00 +0.389 C ATOM 17 O LIG 1 -2.171 2.400 1.381 0.00 0.00 -0.240 OA ATOM 18 O LIG 1 -3.599 0.769 0.649 0.00 0.00 -0.240 OA ENDBRANCH 7 16 TORSDOF 2 ENDMDL MODEL 5844 REMARK Name = DCSD006471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.150 -0.762 1.953 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -1.130 -1.046 1.066 0.00 0.00 +0.002 C ATOM 3 C LIG 1 -1.355 -0.183 -0.138 0.00 0.00 +0.019 C ATOM 4 C LIG 1 -0.014 0.445 -0.520 0.00 0.00 +0.089 C ATOM 5 N LIG 1 0.222 0.284 -1.774 0.00 0.00 -0.207 N ATOM 6 C LIG 1 -0.763 -0.532 -2.329 0.00 0.00 +0.100 C ATOM 7 C LIG 1 0.832 1.018 0.538 0.00 0.00 +0.093 C ATOM 8 C LIG 1 -1.675 -0.881 -1.419 0.00 0.00 +0.022 C ATOM 9 C LIG 1 0.721 0.398 1.726 0.00 0.00 +0.008 C ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 0.253 -3.246 5.398 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.946 -2.574 5.159 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.077 -1.762 4.032 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.010 -1.622 3.145 0.00 0.00 +0.000 A ATOM 14 C LIG 1 1.189 -2.294 3.385 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.321 -3.106 4.511 0.00 0.00 +0.000 A ENDBRANCH 1 13 BRANCH 5 16 ATOM 16 S LIG 1 1.577 0.731 -2.659 0.00 0.00 +0.086 S ATOM 17 O LIG 1 2.092 1.958 -2.078 0.00 0.00 -0.148 OA ATOM 18 O LIG 1 1.215 0.637 -4.061 0.00 0.00 -0.148 OA BRANCH 16 19 ATOM 19 C LIG 1 2.671 -0.588 -2.249 0.00 0.00 +0.128 A ATOM 20 C LIG 1 2.427 -1.873 -2.734 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.292 -2.918 -2.408 0.00 0.00 +0.001 A ATOM 22 C LIG 1 4.401 -2.678 -1.597 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.645 -1.393 -1.112 0.00 0.00 +0.001 A ATOM 24 C LIG 1 3.780 -0.348 -1.438 0.00 0.00 +0.020 A ENDBRANCH 16 19 ENDBRANCH 5 16 BRANCH 7 25 ATOM 25 C LIG 1 1.744 2.151 0.411 0.00 0.00 +0.343 C ATOM 26 O LIG 1 2.949 2.081 0.615 0.00 0.00 -0.245 OA BRANCH 25 27 ATOM 27 O LIG 1 1.034 3.248 0.040 0.00 0.00 -0.441 OA ATOM 28 C LIG 1 1.795 4.449 -0.127 0.00 0.00 +0.256 C ENDBRANCH 25 27 ENDBRANCH 7 25 TORSDOF 5 ENDMDL MODEL 5845 REMARK Name = DCSD006472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.790 -1.695 4.843 0.00 0.00 +0.008 A ATOM 3 C LIG 1 2.747 -1.716 6.237 0.00 0.00 +0.092 A ATOM 4 C LIG 1 1.667 -1.142 6.910 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.632 -0.548 6.188 0.00 0.00 +0.018 A ATOM 6 C LIG 1 0.676 -0.527 4.794 0.00 0.00 +0.001 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.886 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.448 0.010 0.618 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.404 -0.011 2.012 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.238 -2.126 1.945 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.281 -2.105 0.551 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 4 13 ATOM 13 N LIG 1 1.603 -1.153 8.321 0.00 0.00 -0.128 N ATOM 14 H LIG 1 2.367 -1.536 8.838 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.842 -0.693 8.776 0.00 0.00 +0.000 HD ENDBRANCH 4 13 BRANCH 3 16 ATOM 16 C LIG 1 3.844 -2.344 6.962 0.00 0.00 +0.343 C ATOM 17 O LIG 1 3.726 -2.898 8.061 0.00 0.00 -0.245 OA BRANCH 16 18 ATOM 18 O LIG 1 5.020 -2.245 6.273 0.00 0.00 -0.441 OA ATOM 19 C LIG 1 6.176 -2.828 6.884 0.00 0.00 +0.256 C ENDBRANCH 16 18 ENDBRANCH 3 16 TORSDOF 4 ENDMDL MODEL 5846 REMARK Name = DCSD006473 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.299 -1.837 0.160 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.948 -1.343 -0.010 0.00 0.00 +0.002 C ATOM 3 C LIG 1 1.251 0.087 0.293 0.00 0.00 +0.019 C ATOM 4 C LIG 1 -0.000 0.912 0.035 0.00 0.00 +0.088 C ATOM 5 N LIG 1 0.164 1.987 -0.673 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 1.465 1.911 -1.093 0.00 0.00 +0.099 C ATOM 7 C LIG 1 -1.284 0.394 0.545 0.00 0.00 +0.093 C ATOM 8 C LIG 1 2.124 0.835 -0.651 0.00 0.00 +0.022 C ATOM 9 C LIG 1 -1.379 -0.943 0.596 0.00 0.00 +0.008 C ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -0.959 -5.989 -0.567 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.041 -5.588 0.403 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.175 -4.231 0.641 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.528 -3.274 -0.092 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.447 -3.675 -1.062 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -1.662 -5.033 -1.299 0.00 0.00 +0.000 A ENDBRANCH 1 13 BRANCH 7 16 ATOM 16 C LIG 1 -2.461 1.270 0.891 0.00 0.00 +0.343 C ATOM 17 O LIG 1 -3.555 0.839 1.233 0.00 0.00 -0.245 OA BRANCH 16 18 ATOM 18 O LIG 1 -2.096 2.572 0.757 0.00 0.00 -0.441 OA ATOM 19 C LIG 1 -3.114 3.534 1.054 0.00 0.00 +0.256 C ENDBRANCH 16 18 ENDBRANCH 7 16 TORSDOF 3 ENDMDL MODEL 5847 REMARK Name = DCSD006474 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.208 -2.424 -1.043 0.00 0.00 +0.062 C ATOM 2 C LIG 1 0.377 -1.225 -1.817 0.00 0.00 +0.010 C ATOM 3 C LIG 1 0.774 -0.633 -0.449 0.00 0.00 +0.001 C ATOM 4 C LIG 1 0.784 -2.079 0.088 0.00 0.00 +0.010 C ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -3.992 -1.847 -1.324 0.00 0.00 -0.000 A ATOM 6 C LIG 1 -4.441 -2.312 -0.088 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -3.529 -2.815 0.841 0.00 0.00 +0.071 A ATOM 8 C LIG 1 -2.169 -2.852 0.534 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -1.720 -2.386 -0.702 0.00 0.00 -0.017 A ATOM 10 C LIG 1 -2.631 -1.883 -1.631 0.00 0.00 -0.004 A BRANCH 7 11 ATOM 11 C LIG 1 -4.010 -3.314 2.162 0.00 0.00 +0.419 C ATOM 12 F LIG 1 -3.466 -2.630 3.211 0.00 0.00 -0.166 F ATOM 13 F LIG 1 -3.717 -4.628 2.389 0.00 0.00 -0.166 F ATOM 14 F LIG 1 -5.363 -3.218 2.324 0.00 0.00 -0.166 F ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 1 15 ATOM 15 C LIG 1 0.103 -3.792 -1.723 0.00 0.00 +0.115 A ATOM 16 S LIG 1 0.565 -5.184 -0.832 0.00 0.00 -0.032 S ATOM 17 C LIG 1 0.649 -6.005 -2.335 0.00 0.00 +0.222 A ATOM 18 N LIG 1 0.351 -5.268 -3.384 0.00 0.00 -0.122 NA ATOM 19 N LIG 1 0.032 -3.970 -3.025 0.00 0.00 -0.144 NA BRANCH 17 20 ATOM 20 N LIG 1 1.000 -7.316 -2.377 0.00 0.00 -0.098 N ATOM 21 H LIG 1 1.176 -7.855 -1.522 0.00 0.00 +0.000 HD ATOM 22 H LIG 1 1.011 -7.844 -3.257 0.00 0.00 +0.000 HD ENDBRANCH 17 20 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 5848 REMARK Name = DCSD006475 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.299 -1.837 0.160 0.00 0.00 +0.000 C ATOM 2 C LIG 1 0.948 -1.343 -0.010 0.00 0.00 +0.002 C ATOM 3 C LIG 1 1.251 0.087 0.293 0.00 0.00 +0.019 C ATOM 4 C LIG 1 -0.000 0.912 0.035 0.00 0.00 +0.086 C ATOM 5 N LIG 1 0.164 1.987 -0.673 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 1.465 1.911 -1.093 0.00 0.00 +0.099 C ATOM 7 C LIG 1 -1.284 0.394 0.545 0.00 0.00 +0.074 C ATOM 8 C LIG 1 2.124 0.835 -0.651 0.00 0.00 +0.022 C ATOM 9 C LIG 1 -1.379 -0.943 0.596 0.00 0.00 +0.006 C ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -0.959 -5.989 -0.567 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.041 -5.588 0.403 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.175 -4.231 0.641 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.528 -3.274 -0.092 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.447 -3.675 -1.062 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -1.662 -5.033 -1.299 0.00 0.00 +0.000 A ENDBRANCH 1 13 BRANCH 7 16 ATOM 16 C LIG 1 -2.461 1.270 0.891 0.00 0.00 +0.287 C ATOM 17 O LIG 1 -3.548 0.807 1.234 0.00 0.00 -0.267 OA ATOM 18 N LIG 1 -2.179 2.670 0.780 0.00 0.00 -0.055 N ATOM 19 H LIG 1 -1.237 2.958 0.487 0.00 0.00 +0.000 HD BRANCH 18 20 ATOM 20 S LIG 1 -3.276 3.929 1.155 0.00 0.00 +0.096 S ATOM 21 O LIG 1 -4.187 3.478 2.190 0.00 0.00 -0.148 OA ATOM 22 O LIG 1 -2.545 5.173 1.309 0.00 0.00 -0.148 OA BRANCH 20 23 ATOM 23 C LIG 1 -4.209 4.022 -0.343 0.00 0.00 +0.127 A ATOM 24 C LIG 1 -3.797 4.871 -1.370 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -4.535 4.945 -2.551 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -5.685 4.171 -2.705 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.097 3.322 -1.678 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -5.359 3.248 -0.497 0.00 0.00 +0.020 A ENDBRANCH 20 23 ENDBRANCH 18 20 ENDBRANCH 7 16 TORSDOF 4 ENDMDL MODEL 5849 REMARK Name = DCSD006476 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.608 0.694 -1.030 0.00 0.00 +0.006 C ATOM 2 C LIG 1 0.431 0.939 -1.847 0.00 0.00 +0.077 C ATOM 3 C LIG 1 -0.811 0.624 -1.446 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.879 -0.010 -0.113 0.00 0.00 +0.082 C ATOM 5 N LIG 1 -1.844 0.146 0.742 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -1.368 -0.431 1.889 0.00 0.00 +0.099 C ATOM 7 C LIG 1 -0.147 -0.966 1.770 0.00 0.00 +0.027 C ATOM 8 C LIG 1 0.294 -0.868 0.348 0.00 0.00 +0.019 C ATOM 9 C LIG 1 1.556 -0.131 0.030 0.00 0.00 +0.002 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 0.557 1.630 -3.133 0.00 0.00 +0.341 C ATOM 11 O LIG 1 -0.323 2.325 -3.615 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 1.781 1.360 -3.653 0.00 0.00 -0.441 OA ATOM 13 C LIG 1 2.057 1.969 -4.918 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 2 10 BRANCH 7 14 ATOM 14 C LIG 1 0.602 -1.626 2.791 0.00 0.00 +0.084 C ATOM 15 C LIG 1 1.821 -2.133 2.581 0.00 0.00 +0.358 C BRANCH 15 16 ATOM 16 N LIG 1 2.441 -2.761 3.691 0.00 0.00 +0.087 N ATOM 17 O LIG 1 3.680 -2.721 3.737 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 1.692 -3.297 4.522 0.00 0.00 -0.576 OA ENDBRANCH 15 16 ENDBRANCH 7 14 TORSDOF 4 ENDMDL MODEL 5850 REMARK Name = DCSD006477 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.560 -0.582 1.681 0.00 0.00 +0.102 A ATOM 2 N LIG 1 -2.255 -0.647 1.283 0.00 0.00 -0.228 N ATOM 3 H LIG 1 -1.751 -1.481 1.010 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.750 0.623 1.322 0.00 0.00 +0.157 A ATOM 5 N LIG 1 -2.651 1.494 1.718 0.00 0.00 -0.226 NA ATOM 6 C LIG 1 -3.781 0.750 1.944 0.00 0.00 +0.119 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.310 0.913 0.939 0.00 0.00 +0.137 C ATOM 8 N LIG 1 0.480 1.543 2.006 0.00 0.00 -0.241 N ATOM 9 C LIG 1 0.844 2.912 1.667 0.00 0.00 +0.097 C ATOM 10 C LIG 1 -0.015 3.257 0.461 0.00 0.00 +0.024 C ATOM 11 C LIG 1 0.949 0.917 3.152 0.00 0.00 +0.405 C ATOM 12 O LIG 1 1.697 1.448 3.970 0.00 0.00 -0.226 OA ATOM 13 C LIG 1 -0.205 1.907 -0.226 0.00 0.00 +0.029 C BRANCH 11 14 ATOM 14 O LIG 1 0.479 -0.363 3.269 0.00 0.00 -0.442 OA BRANCH 14 15 ATOM 15 C LIG 1 0.911 -1.087 4.427 0.00 0.00 +0.138 C ATOM 16 C LIG 1 2.435 -1.194 4.392 0.00 0.00 +0.044 C ATOM 17 C LIG 1 0.274 -2.473 4.367 0.00 0.00 +0.044 C ATOM 18 C LIG 1 0.446 -0.334 5.672 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 23 ATOM 19 C LIG 1 -6.630 -2.705 1.643 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.093 -3.959 1.934 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.721 -4.099 2.142 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.885 -2.985 2.058 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.422 -1.731 1.767 0.00 0.00 +0.019 A ATOM 24 C LIG 1 -5.794 -1.591 1.559 0.00 0.00 +0.002 A BRANCH 20 25 ATOM 25 C LIG 1 -6.959 -5.114 2.021 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.471 -6.378 1.689 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -7.306 -7.492 1.772 0.00 0.00 +0.018 A ATOM 28 C LIG 1 -8.630 -7.342 2.188 0.00 0.00 +0.089 A ATOM 29 C LIG 1 -9.117 -6.078 2.520 0.00 0.00 +0.018 A ATOM 30 C LIG 1 -8.282 -4.964 2.436 0.00 0.00 +0.001 A BRANCH 28 31 ATOM 31 N LIG 1 -9.474 -8.469 2.272 0.00 0.00 -0.128 N ATOM 32 H LIG 1 -9.099 -9.375 2.077 0.00 0.00 +0.000 HD ATOM 33 H LIG 1 -10.406 -8.355 2.616 0.00 0.00 +0.000 HD ENDBRANCH 28 31 ENDBRANCH 20 25 ENDBRANCH 1 23 TORSDOF 6 ENDMDL MODEL 5851 REMARK Name = DCSD006478 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.132 -0.961 -0.489 0.00 0.00 +0.042 A ATOM 2 C LIG 1 0.163 -2.144 0.182 0.00 0.00 +0.172 A ATOM 3 O LIG 1 0.574 -2.054 1.478 0.00 0.00 -0.463 OA ATOM 4 C LIG 1 1.229 -3.210 1.960 0.00 0.00 +0.292 C ATOM 5 C LIG 1 0.746 -4.564 1.474 0.00 0.00 +0.291 C ATOM 6 O LIG 1 0.908 -5.588 2.135 0.00 0.00 -0.269 OA ATOM 7 N LIG 1 0.199 -4.544 0.213 0.00 0.00 -0.154 N ATOM 8 H LIG 1 -0.059 -5.414 -0.242 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.041 -3.349 -0.477 0.00 0.00 +0.189 A ATOM 10 N LIG 1 -0.506 -3.426 -1.746 0.00 0.00 -0.223 NA ATOM 11 CA LIG 1 -0.767 -2.258 -2.375 0.00 0.00 +0.125 A ATOM 12 C LIG 1 -0.599 -1.012 -1.796 0.00 0.00 +0.026 A ENDROOT BRANCH 11 13 ATOM 13 C LIG 1 -1.259 -2.373 -3.737 0.00 0.00 +0.253 C ATOM 14 O LIG 1 -1.428 -3.456 -4.305 0.00 0.00 -0.281 OA ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 5852 REMARK Name = DCSD006479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.106 1.820 2.285 0.00 0.00 +0.006 A ATOM 2 C LIG 1 3.396 1.584 2.760 0.00 0.00 +0.080 A ATOM 3 C LIG 1 4.346 0.987 1.931 0.00 0.00 +0.006 A ATOM 4 C LIG 1 4.005 0.626 0.627 0.00 0.00 -0.003 A ATOM 5 C LIG 1 2.715 0.862 0.152 0.00 0.00 -0.006 A ATOM 6 C LIG 1 1.765 1.459 0.981 0.00 0.00 -0.003 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 3.755 1.966 4.135 0.00 0.00 +0.388 C ATOM 8 O LIG 1 2.859 2.517 4.879 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 4.952 1.737 4.549 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 C LIG 1 2.346 0.471 -1.250 0.00 0.00 +0.099 C BRANCH 10 11 ATOM 11 N LIG 1 1.523 -0.741 -1.282 0.00 0.00 -0.266 NA ATOM 12 C LIG 1 2.368 -1.926 -1.053 0.00 0.00 +0.098 C ATOM 13 C LIG 1 1.544 -3.197 -0.886 0.00 0.00 +0.168 C ATOM 14 S LIG 1 0.560 -3.533 -2.327 0.00 0.00 -0.007 S ATOM 15 O LIG 1 1.452 -3.790 -3.441 0.00 0.00 -0.173 OA ATOM 16 O LIG 1 -0.468 -4.486 -1.957 0.00 0.00 -0.173 OA ATOM 17 C LIG 1 -0.216 -1.956 -2.582 0.00 0.00 +0.168 C ATOM 18 C LIG 1 0.801 -0.821 -2.564 0.00 0.00 +0.098 C ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 5853 REMARK Name = DCSD006480 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.287 -1.070 2.583 0.00 0.00 -0.269 NA ATOM 2 C LIG 1 -0.457 0.103 3.449 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -0.723 1.369 2.628 0.00 0.00 +0.044 C ATOM 4 C LIG 1 0.291 1.580 1.490 0.00 0.00 +0.132 C ATOM 5 N LIG 1 -0.158 2.624 0.531 0.00 0.00 -0.284 N ATOM 6 C LIG 1 0.734 3.778 0.545 0.00 0.00 +0.210 C ATOM 7 N LIG 1 1.731 3.455 1.512 0.00 0.00 -0.182 N ATOM 8 H LIG 1 2.500 4.075 1.747 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.720 0.287 0.771 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.552 2.217 2.098 0.00 0.00 +0.259 C ATOM 11 O LIG 1 2.274 1.720 2.951 0.00 0.00 -0.272 OA ATOM 12 C LIG 1 0.887 -0.904 1.719 0.00 0.00 +0.074 C ENDROOT BRANCH 5 13 ATOM 13 C LIG 1 -1.258 2.606 -0.314 0.00 0.00 +0.049 A ATOM 14 C LIG 1 -2.110 1.501 -0.327 0.00 0.00 +0.015 A ATOM 15 C LIG 1 -3.215 1.482 -1.177 0.00 0.00 +0.008 A ATOM 16 C LIG 1 -3.470 2.568 -2.014 0.00 0.00 +0.035 A ATOM 17 BR LIG 1 -4.969 2.544 -3.164 0.00 0.00 -0.049 Br ATOM 18 C LIG 1 -2.619 3.673 -2.001 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -1.513 3.692 -1.151 0.00 0.00 +0.015 A ENDBRANCH 5 13 BRANCH 1 20 ATOM 20 C LIG 1 -0.154 -2.282 3.393 0.00 0.00 +0.099 C BRANCH 20 24 ATOM 21 C LIG 1 -1.171 -5.812 1.175 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.144 -5.348 1.183 0.00 0.00 -0.000 A ATOM 23 C LIG 1 0.474 -4.200 1.904 0.00 0.00 -0.003 A ATOM 24 C LIG 1 -0.511 -3.517 2.617 0.00 0.00 -0.006 A ATOM 25 C LIG 1 -1.826 -3.982 2.609 0.00 0.00 -0.003 A ATOM 26 C LIG 1 -2.156 -5.129 1.889 0.00 0.00 -0.000 A ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 3 ENDMDL MODEL 5854 REMARK Name = DCSD006481 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.422 0.804 1.190 0.00 0.00 +0.406 C ATOM 2 O LIG 1 -0.539 0.565 2.390 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 -0.000 -0.133 0.235 0.00 0.00 -0.237 N ATOM 4 C LIG 1 0.331 0.237 -1.151 0.00 0.00 +0.181 C ATOM 5 C LIG 1 -0.061 -0.841 -2.162 0.00 0.00 +0.032 C ATOM 6 C LIG 1 0.368 -2.242 -1.732 0.00 0.00 +0.004 C ATOM 7 C LIG 1 -0.145 -2.545 -0.330 0.00 0.00 +0.022 C ATOM 8 C LIG 1 0.330 -1.494 0.664 0.00 0.00 +0.097 C ENDROOT BRANCH 4 9 ATOM 9 C LIG 1 1.810 0.535 -1.331 0.00 0.00 +0.383 C ATOM 10 O LIG 1 2.386 1.000 -0.307 0.00 0.00 -0.244 OA ATOM 11 O LIG 1 2.275 0.283 -2.477 0.00 0.00 -0.244 OA ENDBRANCH 4 9 BRANCH 1 12 ATOM 12 O LIG 1 -0.690 2.032 0.644 0.00 0.00 -0.429 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.122 3.048 1.556 0.00 0.00 +0.237 C BRANCH 13 17 ATOM 14 C LIG 1 -1.828 6.677 -0.621 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.861 5.757 -0.444 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -2.632 4.577 0.264 0.00 0.00 -0.001 A ATOM 17 C LIG 1 -1.369 4.317 0.795 0.00 0.00 +0.021 A ATOM 18 C LIG 1 -0.335 5.237 0.618 0.00 0.00 -0.001 A ATOM 19 C LIG 1 -0.565 6.417 -0.090 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 5855 REMARK Name = DCSD006482 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.929 0.930 1.440 0.00 0.00 +0.102 A ATOM 2 N LIG 1 -2.767 1.458 0.952 0.00 0.00 -0.228 N ATOM 3 H LIG 1 -2.674 2.310 0.414 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.750 0.623 1.322 0.00 0.00 +0.157 A ATOM 5 N LIG 1 -2.189 -0.404 2.016 0.00 0.00 -0.226 NA ATOM 6 C LIG 1 -3.546 -0.218 2.093 0.00 0.00 +0.119 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -7.470 1.958 2.018 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -7.720 2.715 0.873 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -6.721 2.882 -0.085 0.00 0.00 +0.035 A ATOM 10 BR LIG 1 -7.061 3.908 -1.635 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 -5.470 2.293 0.102 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -5.219 1.537 1.247 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -6.219 1.370 2.205 0.00 0.00 +0.002 A ENDBRANCH 1 12 BRANCH 4 14 ATOM 14 C LIG 1 -0.310 0.913 0.939 0.00 0.00 +0.137 C ATOM 15 N LIG 1 0.326 -0.149 0.146 0.00 0.00 -0.241 N ATOM 16 C LIG 1 1.387 -0.811 0.891 0.00 0.00 +0.097 C ATOM 17 C LIG 1 1.208 -0.344 2.326 0.00 0.00 +0.024 C ATOM 18 C LIG 1 0.068 -0.439 -1.185 0.00 0.00 +0.405 C ATOM 19 O LIG 1 0.696 -1.264 -1.845 0.00 0.00 -0.226 OA ATOM 20 C LIG 1 0.604 1.049 2.164 0.00 0.00 +0.029 C BRANCH 18 21 ATOM 21 O LIG 1 -0.972 0.300 -1.682 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.311 0.065 -3.053 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -0.099 0.402 -3.919 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -2.488 0.975 -3.399 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -1.703 -1.404 -3.212 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 4 14 TORSDOF 4 ENDMDL MODEL 5856 REMARK Name = DCSD006483 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.581 0.139 -1.610 0.00 0.00 +0.409 C ATOM 2 O LIG 1 -0.084 0.007 -2.727 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 0.089 -0.118 -0.426 0.00 0.00 -0.243 N ATOM 4 C LIG 1 -0.468 0.046 0.914 0.00 0.00 +0.128 C ATOM 5 C LIG 1 0.706 -0.178 1.865 0.00 0.00 +0.194 C ATOM 6 C LIG 1 1.671 -1.043 1.050 0.00 0.00 +0.054 C ATOM 7 C LIG 1 1.466 -0.576 -0.384 0.00 0.00 +0.099 C ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 0.304 -0.820 3.088 0.00 0.00 -0.159 N ATOM 9 H LIG 1 0.684 -1.743 3.292 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.567 -0.260 4.004 0.00 0.00 +0.421 C ATOM 11 O LIG 1 -1.104 0.838 3.897 0.00 0.00 -0.225 OA BRANCH 10 12 ATOM 12 O LIG 1 -0.749 -1.113 5.056 0.00 0.00 -0.441 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.633 -0.656 6.085 0.00 0.00 +0.138 C ATOM 14 C LIG 1 -1.069 0.635 6.674 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -1.702 -1.748 7.150 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -3.012 -0.417 5.470 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 5 8 BRANCH 5 17 ATOM 17 C LIG 1 1.402 1.147 2.155 0.00 0.00 +0.384 C ATOM 18 O LIG 1 1.215 2.043 1.285 0.00 0.00 -0.244 OA ATOM 19 O LIG 1 2.074 1.181 3.222 0.00 0.00 -0.244 OA ENDBRANCH 5 17 BRANCH 1 20 ATOM 20 O LIG 1 -1.891 0.565 -1.379 0.00 0.00 -0.410 OA BRANCH 20 24 ATOM 21 C LIG 1 -4.048 1.384 -4.874 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.311 2.394 -4.256 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -2.592 2.121 -3.093 0.00 0.00 +0.038 A ATOM 24 C LIG 1 -2.611 0.838 -2.546 0.00 0.00 +0.150 A ATOM 25 C LIG 1 -3.348 -0.172 -3.164 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -4.067 0.101 -4.327 0.00 0.00 +0.003 A ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 6 ENDMDL MODEL 5857 REMARK Name = DCSD006484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.736 1.396 1.860 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -2.526 0.048 2.185 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -1.264 -0.529 2.033 0.00 0.00 +0.032 A ATOM 4 BR LIG 1 -1.039 -2.307 2.639 0.00 0.00 -0.049 Br ATOM 5 C LIG 1 -0.234 0.264 1.554 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.203 -0.105 1.301 0.00 0.00 +0.064 C ATOM 7 C LIG 1 1.802 1.243 0.785 0.00 0.00 +0.100 C ATOM 8 N LIG 1 0.709 2.212 0.750 0.00 0.00 -0.239 N ATOM 9 H LIG 1 0.822 3.204 0.607 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 2.434 1.115 -0.603 0.00 0.00 +0.044 C ATOM 11 C LIG 1 1.527 0.374 -1.583 0.00 0.00 +0.099 C ATOM 12 N LIG 1 0.994 -0.882 -1.049 0.00 0.00 -0.246 N ATOM 13 C LIG 1 0.162 -1.713 -1.808 0.00 0.00 +0.405 C ATOM 14 O LIG 1 -0.312 -2.775 -1.410 0.00 0.00 -0.226 OA ATOM 15 C LIG 1 1.377 -1.259 0.312 0.00 0.00 +0.103 C ATOM 16 C LIG 1 -0.435 1.611 1.247 0.00 0.00 +0.062 A ATOM 17 C LIG 1 -1.687 2.185 1.382 0.00 0.00 +0.016 A ENDROOT BRANCH 13 18 ATOM 18 O LIG 1 -0.073 -1.206 -3.059 0.00 0.00 -0.442 OA BRANCH 18 19 ATOM 19 C LIG 1 -0.919 -1.991 -3.907 0.00 0.00 +0.138 C ATOM 20 C LIG 1 -0.265 -3.356 -4.118 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -1.055 -1.250 -5.236 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -2.282 -2.139 -3.232 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 13 18 TORSDOF 2 ENDMDL MODEL 5858 REMARK Name = DCSD006488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.618 4.679 -0.713 0.00 0.00 +0.023 A ATOM 2 C LIG 1 -2.079 4.640 0.601 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -3.320 5.067 0.895 0.00 0.00 -0.237 NA ATOM 4 C LIG 1 -3.714 5.007 2.180 0.00 0.00 +0.156 A ATOM 5 C LIG 1 -2.888 4.529 3.162 0.00 0.00 +0.245 A ATOM 6 N LIG 1 -1.644 4.097 2.888 0.00 0.00 -0.209 NA ATOM 7 C LIG 1 -1.231 4.148 1.610 0.00 0.00 +0.101 A ATOM 8 C LIG 1 0.048 3.714 1.268 0.00 0.00 +0.029 A ATOM 9 C LIG 1 0.500 3.758 -0.050 0.00 0.00 +0.138 A ATOM 10 F LIG 1 1.733 3.337 -0.363 0.00 0.00 -0.204 F ATOM 11 C LIG 1 -0.336 4.242 -1.044 0.00 0.00 +0.031 A ENDROOT BRANCH 5 12 ATOM 12 O LIG 1 -3.310 4.478 4.460 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -2.388 3.966 5.418 0.00 0.00 +0.254 C ENDBRANCH 5 12 BRANCH 8 14 ATOM 14 C LIG 1 0.972 3.186 2.320 0.00 0.00 +0.056 C BRANCH 14 15 ATOM 15 C LIG 1 1.576 4.273 3.167 0.00 0.00 -0.021 C ATOM 16 C LIG 1 2.887 4.529 3.237 0.00 0.00 -0.005 C ENDBRANCH 14 15 ENDBRANCH 8 14 TORSDOF 3 ENDMDL MODEL 5859 REMARK Name = DCSD006489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.189 0.102 -0.203 0.00 0.00 +0.155 C ATOM 2 C LIG 1 0.599 -0.870 0.837 0.00 0.00 +0.034 C ATOM 3 C LIG 1 -0.787 -1.397 0.442 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -1.774 -0.271 0.120 0.00 0.00 +0.099 C ATOM 5 C LIG 1 -1.199 0.696 -0.919 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.185 1.226 -0.526 0.00 0.00 +0.034 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.169 0.432 1.321 0.00 0.00 -0.171 N ATOM 8 H LIG 1 -1.492 0.513 2.073 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -3.413 0.997 1.501 0.00 0.00 +0.421 C ATOM 10 O LIG 1 -4.332 0.982 0.689 0.00 0.00 -0.225 OA BRANCH 9 11 ATOM 11 O LIG 1 -3.476 1.585 2.733 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 -4.718 2.217 3.061 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -4.983 3.326 2.044 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -4.583 2.798 4.466 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -5.825 1.165 3.019 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 16 ATOM 16 N LIG 1 2.398 0.710 0.364 0.00 0.00 -0.119 NA ATOM 17 H LIG 1 2.976 0.139 0.935 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 2.692 1.584 -0.004 0.00 0.00 +0.000 HD ENDBRANCH 1 16 BRANCH 1 19 ATOM 19 C LIG 1 1.558 -0.627 -1.436 0.00 0.00 +0.089 C ATOM 20 N LIG 1 1.847 -1.198 -2.404 0.00 0.00 -0.195 NA ENDBRANCH 1 19 TORSDOF 5 ENDMDL MODEL 5860 REMARK Name = DCSD006490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.415 -1.406 0.248 0.00 0.00 +0.145 C ATOM 2 N LIG 1 0.230 0.045 0.269 0.00 0.00 -0.230 N ATOM 3 C LIG 1 -0.362 0.694 -0.898 0.00 0.00 +0.207 C ATOM 4 C LIG 1 -0.929 -0.194 -1.982 0.00 0.00 +0.338 C ATOM 5 O LIG 1 -0.561 -1.496 -1.978 0.00 0.00 -0.445 OA ATOM 6 O LIG 1 -1.660 0.261 -2.859 0.00 0.00 -0.248 OA ATOM 7 C LIG 1 0.629 0.782 1.394 0.00 0.00 +0.406 C ATOM 8 O LIG 1 1.133 0.290 2.402 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 0.568 -1.886 -1.185 0.00 0.00 +0.233 C ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -2.637 -3.579 2.383 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -1.318 -4.034 2.396 0.00 0.00 -0.000 A ATOM 12 C LIG 1 -0.331 -3.331 1.705 0.00 0.00 -0.003 A ATOM 13 C LIG 1 -0.663 -2.173 1.002 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -1.981 -1.718 0.989 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -2.968 -2.421 1.680 0.00 0.00 -0.000 A ENDBRANCH 1 13 BRANCH 7 16 ATOM 16 O LIG 1 0.398 2.125 1.246 0.00 0.00 -0.429 OA BRANCH 16 17 ATOM 17 C LIG 1 0.779 2.954 2.351 0.00 0.00 +0.237 C BRANCH 17 18 ATOM 18 C LIG 1 0.458 4.383 2.025 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -0.790 4.910 2.355 0.00 0.00 -0.001 A ATOM 20 C LIG 1 -1.089 6.238 2.052 0.00 0.00 -0.000 A ATOM 21 C LIG 1 -0.139 7.040 1.418 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.109 6.513 1.088 0.00 0.00 -0.000 A ATOM 23 C LIG 1 1.408 5.184 1.391 0.00 0.00 -0.001 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 7 16 TORSDOF 4 ENDMDL MODEL 5861 REMARK Name = DCSD006492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.744 0.315 1.605 0.00 0.00 +0.099 C ATOM 2 C LIG 1 -1.251 -0.825 0.718 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -0.201 -1.297 -0.287 0.00 0.00 +0.034 C ATOM 4 C LIG 1 0.378 -0.154 -1.135 0.00 0.00 +0.144 C ATOM 5 C LIG 1 0.892 0.978 -0.234 0.00 0.00 +0.034 C ATOM 6 C LIG 1 -0.145 1.459 0.781 0.00 0.00 +0.024 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -0.159 -0.677 3.815 0.00 0.00 +0.421 C ATOM 8 O LIG 1 -1.305 -0.773 4.241 0.00 0.00 -0.225 OA ATOM 9 N LIG 1 0.203 -0.176 2.581 0.00 0.00 -0.171 N ATOM 10 H LIG 1 1.190 -0.150 2.346 0.00 0.00 +0.000 HD BRANCH 7 11 ATOM 11 O LIG 1 0.959 -1.058 4.503 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 0.733 -1.601 5.809 0.00 0.00 +0.138 C ATOM 13 C LIG 1 0.045 -0.539 6.665 0.00 0.00 +0.044 C ATOM 14 C LIG 1 2.095 -1.966 6.397 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -0.144 -2.844 5.673 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 4 16 ATOM 16 O LIG 1 1.502 -0.661 -1.864 0.00 0.00 -0.224 OA ATOM 17 H LIG 1 2.132 -0.981 -1.202 0.00 0.00 +0.000 HD ENDBRANCH 4 16 BRANCH 4 18 ATOM 18 C LIG 1 -0.634 0.361 -2.165 0.00 0.00 +0.140 C BRANCH 18 19 ATOM 19 N LIG 1 -1.077 -0.716 -2.983 0.00 0.00 -0.129 NA ATOM 20 H LIG 1 -1.964 -0.648 -3.472 0.00 0.00 +0.000 HD ATOM 21 H LIG 1 -0.431 -1.454 -3.241 0.00 0.00 +0.000 HD ENDBRANCH 18 19 ENDBRANCH 4 18 TORSDOF 6 ENDMDL MODEL 5862 REMARK Name = DCSD006493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.767 -2.258 -2.375 0.00 0.00 +0.093 A ATOM 2 N LIG 1 -0.506 -3.426 -1.746 0.00 0.00 -0.225 NA ATOM 3 C LIG 1 -0.041 -3.349 -0.477 0.00 0.00 +0.189 A ATOM 4 N LIG 1 0.199 -4.544 0.213 0.00 0.00 -0.154 N ATOM 5 H LIG 1 -0.060 -5.414 -0.241 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 0.746 -4.564 1.474 0.00 0.00 +0.291 C ATOM 7 O LIG 1 0.908 -5.588 2.135 0.00 0.00 -0.269 OA ATOM 8 C LIG 1 1.229 -3.210 1.960 0.00 0.00 +0.292 C ATOM 9 O LIG 1 0.574 -2.054 1.478 0.00 0.00 -0.463 OA ATOM 10 C LIG 1 0.163 -2.144 0.182 0.00 0.00 +0.173 A ATOM 11 C LIG 1 -0.132 -0.961 -0.489 0.00 0.00 +0.053 A ATOM 12 C LIG 1 -0.599 -1.012 -1.796 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -0.950 0.461 -2.619 0.00 0.00 -0.081 Cl ENDROOT BRANCH 1 15 ATOM 14 C LIG 1 -1.478 -3.596 -4.355 0.00 0.00 +0.002 C ATOM 15 C LIG 1 -1.256 -2.413 -3.739 0.00 0.00 +0.020 C BRANCH 14 19 ATOM 16 C LIG 1 -2.959 -4.054 -8.327 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -3.055 -5.110 -7.421 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -2.570 -4.960 -6.121 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -1.990 -3.754 -5.728 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -1.894 -2.698 -6.634 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -2.379 -2.848 -7.934 0.00 0.00 +0.000 A ENDBRANCH 14 19 ENDBRANCH 1 15 TORSDOF 2 ENDMDL MODEL 5863 REMARK Name = DCSD006494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.698 -1.139 -1.834 0.00 0.00 +0.154 C ATOM 2 C LIG 1 -1.519 -0.873 -0.556 0.00 0.00 +0.045 C ATOM 3 C LIG 1 -0.655 -0.835 0.706 0.00 0.00 +0.098 C ATOM 4 N LIG 1 0.466 0.094 0.541 0.00 0.00 -0.246 N ATOM 5 C LIG 1 1.324 -0.162 -0.614 0.00 0.00 +0.098 C ATOM 6 C LIG 1 0.755 1.139 1.423 0.00 0.00 +0.405 C ATOM 7 O LIG 1 1.715 1.898 1.306 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 0.508 -0.182 -1.907 0.00 0.00 +0.045 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -1.579 -0.893 -3.030 0.00 0.00 +0.273 C ATOM 10 O LIG 1 -2.750 -0.539 -2.917 0.00 0.00 -0.271 OA ATOM 11 N LIG 1 -0.955 -1.120 -4.234 0.00 0.00 -0.087 N ATOM 12 H LIG 1 -1.424 -0.995 -5.126 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.013 -1.424 -4.232 0.00 0.00 +0.000 HD ENDBRANCH 1 9 BRANCH 1 14 ATOM 14 C LIG 1 -0.255 -2.546 -1.889 0.00 0.00 +0.080 C ATOM 15 N LIG 1 0.093 -3.651 -1.932 0.00 0.00 -0.195 NA ENDBRANCH 1 14 BRANCH 6 16 ATOM 16 O LIG 1 -0.152 1.234 2.445 0.00 0.00 -0.442 OA BRANCH 16 17 ATOM 17 C LIG 1 0.074 2.282 3.394 0.00 0.00 +0.138 C ATOM 18 C LIG 1 1.433 2.056 4.054 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -1.045 2.212 4.432 0.00 0.00 +0.044 C ATOM 20 C LIG 1 0.042 3.620 2.658 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 6 16 TORSDOF 4 ENDMDL MODEL 5864 REMARK Name = DCSD006495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.378 -0.154 -1.135 0.00 0.00 +0.147 C ATOM 2 C LIG 1 -0.201 -1.297 -0.287 0.00 0.00 +0.034 C ATOM 3 C LIG 1 -1.251 -0.825 0.718 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.744 0.315 1.605 0.00 0.00 +0.099 C ATOM 5 C LIG 1 -0.145 1.459 0.781 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.892 0.978 -0.234 0.00 0.00 +0.034 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.203 -0.176 2.581 0.00 0.00 -0.171 N ATOM 8 H LIG 1 1.190 -0.150 2.346 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.159 -0.677 3.815 0.00 0.00 +0.421 C ATOM 10 O LIG 1 -1.305 -0.773 4.241 0.00 0.00 -0.225 OA BRANCH 9 11 ATOM 11 O LIG 1 0.959 -1.058 4.503 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 0.733 -1.601 5.809 0.00 0.00 +0.138 C ATOM 13 C LIG 1 0.045 -0.539 6.665 0.00 0.00 +0.044 C ATOM 14 C LIG 1 2.095 -1.966 6.397 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -0.144 -2.844 5.673 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 16 ATOM 16 O LIG 1 1.502 -0.661 -1.864 0.00 0.00 -0.224 OA ATOM 17 H LIG 1 2.132 -0.981 -1.202 0.00 0.00 +0.000 HD ENDBRANCH 1 16 BRANCH 1 18 ATOM 18 C LIG 1 -0.634 0.361 -2.165 0.00 0.00 +0.142 C BRANCH 18 19 ATOM 19 N LIG 1 -0.023 1.352 -2.983 0.00 0.00 -0.233 N ATOM 20 H LIG 1 0.959 1.593 -2.825 0.00 0.00 +0.000 HD BRANCH 19 26 ATOM 21 C LIG 1 -0.043 4.596 -6.521 0.00 0.00 +0.025 A ATOM 22 C LIG 1 -0.722 3.643 -5.773 0.00 0.00 +0.100 A ATOM 23 N LIG 1 -2.017 3.373 -6.031 0.00 0.00 -0.242 NA ATOM 24 C LIG 1 -2.632 2.439 -5.276 0.00 0.00 +0.100 A ATOM 25 C LIG 1 -2.010 1.748 -4.260 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -0.675 2.040 -4.010 0.00 0.00 +0.086 A ATOM 27 C LIG 1 0.004 2.994 -4.758 0.00 0.00 +0.117 A ATOM 28 N LIG 1 1.299 3.263 -4.500 0.00 0.00 -0.209 NA ATOM 29 C LIG 1 1.915 4.198 -5.255 0.00 0.00 +0.225 A ATOM 30 C LIG 1 1.292 4.889 -6.271 0.00 0.00 +0.059 A BRANCH 29 31 ATOM 31 O LIG 1 3.230 4.456 -4.977 0.00 0.00 -0.456 OA ATOM 32 C LIG 1 3.819 3.712 -3.917 0.00 0.00 +0.254 C ENDBRANCH 29 31 ENDBRANCH 19 26 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 8 ENDMDL MODEL 5865 REMARK Name = DCSD006496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.161 1.430 -1.648 0.00 0.00 +0.057 C ATOM 2 C LIG 1 1.008 1.315 -2.911 0.00 0.00 +0.185 C ATOM 3 C LIG 1 1.028 -0.189 -3.173 0.00 0.00 +0.202 C ATOM 4 C LIG 1 1.003 -0.844 -1.783 0.00 0.00 +0.132 C ATOM 5 C LIG 1 0.703 0.287 -0.789 0.00 0.00 +0.029 C ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 -0.004 -1.876 -1.726 0.00 0.00 -0.168 N ATOM 7 H LIG 1 -0.948 -1.609 -1.461 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 0.242 -3.204 -2.008 0.00 0.00 +0.421 C ATOM 9 O LIG 1 1.325 -3.676 -2.339 0.00 0.00 -0.225 OA BRANCH 8 10 ATOM 10 O LIG 1 -0.908 -3.927 -1.864 0.00 0.00 -0.441 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.801 -5.330 -2.128 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -0.355 -5.521 -3.577 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -2.180 -5.947 -1.905 0.00 0.00 +0.044 C ATOM 14 C LIG 1 0.219 -5.930 -1.161 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 6 BRANCH 2 15 ATOM 15 O LIG 1 0.406 2.014 -3.987 0.00 0.00 -0.220 OA ATOM 16 H LIG 1 -0.467 1.613 -4.134 0.00 0.00 +0.000 HD ENDBRANCH 2 15 BRANCH 3 17 ATOM 17 O LIG 1 2.210 -0.539 -3.879 0.00 0.00 -0.219 OA ATOM 18 H LIG 1 2.959 -0.222 -3.348 0.00 0.00 +0.000 HD ENDBRANCH 3 17 BRANCH 1 19 ATOM 19 C LIG 1 0.270 2.789 -0.973 0.00 0.00 +0.121 C BRANCH 19 22 ATOM 20 C LIG 1 -1.814 3.151 0.340 0.00 0.00 +0.421 C ATOM 21 O LIG 1 -2.519 3.508 -0.598 0.00 0.00 -0.225 OA ATOM 22 N LIG 1 -0.476 2.792 0.243 0.00 0.00 -0.169 N ATOM 23 H LIG 1 0.007 2.510 1.101 0.00 0.00 +0.000 HD BRANCH 20 24 ATOM 24 O LIG 1 -2.239 3.051 1.635 0.00 0.00 -0.428 OA BRANCH 24 25 ATOM 25 C LIG 1 -3.609 3.395 1.872 0.00 0.00 +0.237 C BRANCH 25 29 ATOM 26 C LIG 1 -4.469 2.929 6.049 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.007 4.152 5.564 0.00 0.00 -0.000 A ATOM 28 C LIG 1 -3.728 4.304 4.206 0.00 0.00 -0.001 A ATOM 29 C LIG 1 -3.910 3.232 3.333 0.00 0.00 +0.021 A ATOM 30 C LIG 1 -4.372 2.008 3.817 0.00 0.00 -0.001 A ATOM 31 C LIG 1 -4.652 1.857 5.176 0.00 0.00 -0.000 A ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 19 22 ENDBRANCH 1 19 TORSDOF 10 ENDMDL MODEL 5866 REMARK Name = DCSD006497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.435 -0.060 -2.028 0.00 0.00 +0.422 C ATOM 2 O LIG 1 2.100 0.790 -2.847 0.00 0.00 -0.225 OA ATOM 3 N LIG 1 1.602 -0.673 -1.117 0.00 0.00 -0.154 N ATOM 4 H LIG 1 2.004 -1.364 -0.490 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 3.706 -0.541 -1.887 0.00 0.00 -0.428 OA BRANCH 5 6 ATOM 6 C LIG 1 4.685 0.011 -2.775 0.00 0.00 +0.237 C BRANCH 6 10 ATOM 7 C LIG 1 8.491 -1.794 -1.958 0.00 0.00 +0.000 A ATOM 8 C LIG 1 7.632 -2.370 -2.895 0.00 0.00 -0.000 A ATOM 9 C LIG 1 6.395 -1.782 -3.160 0.00 0.00 -0.001 A ATOM 10 C LIG 1 6.016 -0.620 -2.489 0.00 0.00 +0.021 A ATOM 11 C LIG 1 6.875 -0.045 -1.552 0.00 0.00 -0.001 A ATOM 12 C LIG 1 8.112 -0.632 -1.287 0.00 0.00 -0.000 A ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 CA LIG 1 0.190 -0.390 -1.003 0.00 0.00 +0.223 C BRANCH 13 14 ATOM 14 C LIG 1 -0.070 1.081 -0.770 0.00 0.00 +0.011 A ATOM 15 C LIG 1 0.383 1.694 0.399 0.00 0.00 +0.028 A ATOM 16 C LIG 1 0.142 3.051 0.613 0.00 0.00 +0.140 A ATOM 17 F LIG 1 0.577 3.639 1.735 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -0.552 3.795 -0.341 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -1.005 3.183 -1.510 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -0.764 1.825 -1.724 0.00 0.00 -0.002 A ENDBRANCH 13 14 BRANCH 13 21 ATOM 21 C LIG 1 -0.517 -1.203 0.087 0.00 0.00 +0.389 C ATOM 22 OXT LIG 1 0.014 -2.309 0.389 0.00 0.00 -0.243 OA ATOM 23 O LIG 1 -1.563 -0.665 0.553 0.00 0.00 -0.243 OA ENDBRANCH 13 21 ENDBRANCH 3 13 TORSDOF 6 ENDMDL MODEL 5867 REMARK Name = DCSD006498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.102 0.444 -1.097 0.00 0.00 +0.060 A ATOM 2 N LIG 1 -0.224 -0.590 -0.192 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.711 -1.917 -0.522 0.00 0.00 +0.131 C ATOM 4 C LIG 1 0.027 -0.098 1.115 0.00 0.00 +0.087 A ATOM 5 C LIG 1 0.494 1.165 1.004 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.545 1.511 -0.405 0.00 0.00 +0.019 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -0.315 0.188 -5.319 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.378 0.644 -4.539 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -1.241 0.728 -3.154 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -0.041 0.356 -2.547 0.00 0.00 +0.016 A ATOM 11 C LIG 1 1.022 -0.100 -3.327 0.00 0.00 +0.001 A ATOM 12 C LIG 1 0.885 -0.184 -4.713 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 4 13 ATOM 13 S LIG 1 -0.192 -0.871 2.643 0.00 0.00 -0.092 S BRANCH 13 14 ATOM 14 C LIG 1 -1.898 -0.384 2.992 0.00 0.00 +0.090 C BRANCH 14 15 ATOM 15 C LIG 1 -2.386 -0.929 4.306 0.00 0.00 -0.011 A ATOM 16 C LIG 1 -2.475 -0.091 5.418 0.00 0.00 -0.003 A ATOM 17 C LIG 1 -2.928 -0.596 6.637 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -3.291 -1.938 6.744 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.202 -2.776 5.633 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -2.749 -2.271 4.413 0.00 0.00 -0.003 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 4 ENDMDL MODEL 5868 REMARK Name = DCSD006499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.068 -0.439 -1.185 0.00 0.00 +0.406 C ATOM 2 O LIG 1 0.696 -1.264 -1.845 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 0.326 -0.149 0.146 0.00 0.00 -0.241 N ATOM 4 C LIG 1 -0.310 0.913 0.939 0.00 0.00 +0.137 C ATOM 5 C LIG 1 0.604 1.049 2.164 0.00 0.00 +0.029 C ATOM 6 C LIG 1 1.208 -0.344 2.326 0.00 0.00 +0.024 C ATOM 7 C LIG 1 1.387 -0.811 0.891 0.00 0.00 +0.097 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -1.750 0.623 1.322 0.00 0.00 +0.157 A ATOM 9 N LIG 1 -2.651 1.632 1.518 0.00 0.00 -0.226 N ATOM 10 H LIG 1 -2.470 2.623 1.436 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -3.846 1.056 1.846 0.00 0.00 +0.119 A ATOM 12 C LIG 1 -3.600 -0.297 1.831 0.00 0.00 +0.102 A ATOM 13 N LIG 1 -2.293 -0.560 1.505 0.00 0.00 -0.228 NA BRANCH 12 14 ATOM 14 C LIG 1 -4.572 -1.306 2.119 0.00 0.00 +0.019 A ATOM 15 C LIG 1 -4.475 -2.559 1.514 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -5.423 -3.544 1.794 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -6.468 -3.275 2.678 0.00 0.00 +0.035 A ATOM 18 BR LIG 1 -7.753 -4.607 3.055 0.00 0.00 -0.049 Br ATOM 19 C LIG 1 -6.565 -2.021 3.282 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -5.617 -1.037 3.002 0.00 0.00 +0.002 A ENDBRANCH 12 14 ENDBRANCH 4 8 BRANCH 1 21 ATOM 21 O LIG 1 -0.972 0.300 -1.682 0.00 0.00 -0.429 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.311 0.065 -3.053 0.00 0.00 +0.237 C BRANCH 22 26 ATOM 23 C LIG 1 -4.601 2.596 -4.136 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.291 3.047 -4.299 0.00 0.00 -0.000 A ATOM 25 C LIG 1 -2.222 2.223 -3.947 0.00 0.00 -0.001 A ATOM 26 C LIG 1 -2.462 0.950 -3.432 0.00 0.00 +0.021 A ATOM 27 C LIG 1 -3.772 0.500 -3.268 0.00 0.00 -0.001 A ATOM 28 C LIG 1 -4.842 1.323 -3.620 0.00 0.00 -0.000 A ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 5 ENDMDL MODEL 5869 REMARK Name = DCSD006501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.600 -0.297 1.831 0.00 0.00 +0.105 A ATOM 2 N LIG 1 -2.293 -0.560 1.505 0.00 0.00 -0.227 NA ATOM 3 C LIG 1 -1.750 0.623 1.322 0.00 0.00 +0.157 A ATOM 4 N LIG 1 -2.651 1.632 1.518 0.00 0.00 -0.226 N ATOM 5 H LIG 1 -2.470 2.623 1.436 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -3.846 1.056 1.846 0.00 0.00 +0.119 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -5.647 -1.112 2.992 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -4.572 -1.306 2.119 0.00 0.00 +0.056 A ATOM 9 C LIG 1 -4.495 -2.562 1.529 0.00 0.00 +0.169 A ATOM 10 O LIG 1 -3.554 -3.009 0.646 0.00 0.00 -0.431 OA ATOM 11 C LIG 1 -3.940 -4.289 0.387 0.00 0.00 +0.285 A ATOM 12 N LIG 1 -5.024 -4.694 1.013 0.00 0.00 -0.201 NA ATOM 13 C LIG 1 -5.392 -3.595 1.751 0.00 0.00 +0.156 A ATOM 14 C LIG 1 -6.465 -3.385 2.630 0.00 0.00 +0.194 A ATOM 15 C LIG 1 -6.576 -2.130 3.244 0.00 0.00 +0.042 A BRANCH 14 16 ATOM 16 O LIG 1 -7.383 -4.362 2.891 0.00 0.00 -0.337 OA BRANCH 16 17 ATOM 17 S LIG 1 -7.793 -5.514 1.805 0.00 0.00 +0.222 S ATOM 18 O LIG 1 -6.898 -6.646 1.935 0.00 0.00 -0.128 OA ATOM 19 O LIG 1 -8.080 -4.896 0.526 0.00 0.00 -0.128 OA BRANCH 17 20 ATOM 20 C LIG 1 -9.331 -5.956 2.545 0.00 0.00 +0.556 C ATOM 21 F LIG 1 -10.019 -6.828 1.769 0.00 0.00 -0.148 F ATOM 22 F LIG 1 -10.125 -4.874 2.733 0.00 0.00 -0.148 F ATOM 23 F LIG 1 -9.156 -6.544 3.752 0.00 0.00 -0.148 F ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 1 8 BRANCH 3 24 ATOM 24 C LIG 1 -0.310 0.913 0.939 0.00 0.00 +0.137 C ATOM 25 N LIG 1 0.326 -0.149 0.146 0.00 0.00 -0.241 N ATOM 26 C LIG 1 1.387 -0.811 0.891 0.00 0.00 +0.097 C ATOM 27 C LIG 1 1.208 -0.344 2.326 0.00 0.00 +0.024 C ATOM 28 C LIG 1 0.068 -0.439 -1.185 0.00 0.00 +0.405 C ATOM 29 O LIG 1 0.696 -1.264 -1.845 0.00 0.00 -0.226 OA ATOM 30 C LIG 1 0.604 1.049 2.164 0.00 0.00 +0.029 C BRANCH 28 31 ATOM 31 O LIG 1 -0.972 0.300 -1.682 0.00 0.00 -0.442 OA BRANCH 31 32 ATOM 32 C LIG 1 -1.311 0.065 -3.053 0.00 0.00 +0.138 C ATOM 33 C LIG 1 -0.099 0.402 -3.919 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -2.488 0.975 -3.399 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -1.703 -1.404 -3.212 0.00 0.00 +0.044 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 3 24 TORSDOF 7 ENDMDL MODEL 5870 REMARK Name = DCSD006502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.446 3.198 1.312 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.842 1.861 1.452 0.00 0.00 +0.021 C ATOM 3 C LIG 1 0.514 1.182 0.344 0.00 0.00 +0.100 C ATOM 4 N LIG 1 -0.004 0.037 0.291 0.00 0.00 -0.228 NA ATOM 5 C LIG 1 -0.118 -0.161 -1.081 0.00 0.00 +0.157 C ATOM 6 N LIG 1 0.303 0.801 -1.857 0.00 0.00 -0.228 NA ATOM 7 C LIG 1 0.742 1.735 -0.963 0.00 0.00 +0.100 C ATOM 8 C LIG 1 1.287 2.944 -1.127 0.00 0.00 +0.021 C ATOM 9 C LIG 1 1.650 3.701 0.067 0.00 0.00 +0.002 C ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -0.708 -1.445 -1.579 0.00 0.00 +0.137 C ATOM 11 N LIG 1 -1.360 -1.153 -2.848 0.00 0.00 -0.241 N ATOM 12 C LIG 1 -0.612 -1.705 -3.972 0.00 0.00 +0.097 C ATOM 13 C LIG 1 0.721 -2.132 -3.377 0.00 0.00 +0.024 C ATOM 14 C LIG 1 -2.612 -0.565 -2.941 0.00 0.00 +0.405 C ATOM 15 O LIG 1 -3.233 -0.104 -1.986 0.00 0.00 -0.226 OA ATOM 16 C LIG 1 0.369 -2.466 -1.929 0.00 0.00 +0.029 C BRANCH 14 17 ATOM 17 O LIG 1 -3.079 -0.555 -4.229 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 -4.368 0.036 -4.424 0.00 0.00 +0.138 C ATOM 19 C LIG 1 -5.393 -0.749 -3.606 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -4.692 -0.049 -5.914 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.309 1.493 -3.969 0.00 0.00 +0.044 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 5 10 BRANCH 1 23 ATOM 22 C LIG 1 3.152 4.418 2.648 0.00 0.00 +0.000 A ATOM 23 C LIG 1 1.827 4.016 2.480 0.00 0.00 +0.000 A ATOM 24 C LIG 1 0.861 4.387 3.416 0.00 0.00 +0.000 A ATOM 25 C LIG 1 1.221 5.161 4.519 0.00 0.00 +0.006 A ATOM 26 C LIG 1 2.546 5.563 4.687 0.00 0.00 +0.076 A ATOM 27 C LIG 1 3.511 5.192 3.752 0.00 0.00 +0.006 A BRANCH 26 28 ATOM 28 C LIG 1 2.921 6.368 5.839 0.00 0.00 +0.341 C ATOM 29 O LIG 1 4.070 6.768 6.069 0.00 0.00 -0.245 OA BRANCH 28 30 ATOM 30 O LIG 1 1.845 6.632 6.641 0.00 0.00 -0.441 OA ATOM 31 C LIG 1 2.087 7.420 7.811 0.00 0.00 +0.256 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 1 23 TORSDOF 6 ENDMDL MODEL 5871 REMARK Name = DCSD006504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.658 -3.788 -0.699 0.00 0.00 +0.016 A ATOM 2 C LIG 1 -1.355 -3.543 -0.265 0.00 0.00 +0.068 A ATOM 3 BR LIG 1 -0.788 -4.295 1.381 0.00 0.00 -0.046 Br ATOM 4 C LIG 1 -0.496 -2.759 -1.035 0.00 0.00 +0.142 A ATOM 5 C LIG 1 -0.937 -2.215 -2.247 0.00 0.00 +0.032 A ATOM 6 C LIG 1 0.002 -1.361 -3.081 0.00 0.00 +0.058 C ATOM 7 C LIG 1 -0.611 -0.845 -4.357 0.00 0.00 -0.004 C ATOM 8 C LIG 1 -1.877 -1.143 -4.678 0.00 0.00 +0.081 C ATOM 9 N LIG 1 -2.698 -1.915 -3.904 0.00 0.00 -0.212 N ATOM 10 H LIG 1 -3.640 -2.085 -4.229 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -2.258 -2.463 -2.688 0.00 0.00 +0.074 A ATOM 12 C LIG 1 -3.109 -3.251 -1.905 0.00 0.00 +0.072 A ENDROOT BRANCH 12 13 ATOM 13 C LIG 1 -4.479 -3.538 -2.312 0.00 0.00 +0.285 C ATOM 14 O LIG 1 -4.754 -4.541 -2.990 0.00 0.00 -0.267 OA ATOM 15 N LIG 1 -5.471 -2.656 -1.899 0.00 0.00 -0.084 N ATOM 16 H LIG 1 -6.444 -2.801 -2.149 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 -5.218 -1.852 -1.335 0.00 0.00 +0.000 HD ENDBRANCH 12 13 BRANCH 4 18 ATOM 18 O LIG 1 0.784 -2.515 -0.612 0.00 0.00 -0.479 OA BRANCH 18 19 ATOM 19 C LIG 1 0.930 -1.849 0.637 0.00 0.00 +0.169 C ATOM 20 C LIG 1 2.225 -2.323 1.298 0.00 0.00 +0.065 C ATOM 21 C LIG 1 2.506 -1.551 2.584 0.00 0.00 +0.100 C ATOM 22 N LIG 1 2.478 -0.104 2.339 0.00 0.00 -0.246 N ATOM 23 C LIG 1 1.256 0.405 1.716 0.00 0.00 +0.100 C ATOM 24 C LIG 1 3.501 0.773 2.711 0.00 0.00 +0.405 C ATOM 25 O LIG 1 3.461 1.991 2.553 0.00 0.00 -0.226 OA ATOM 26 C LIG 1 0.957 -0.336 0.417 0.00 0.00 +0.065 C BRANCH 24 27 ATOM 27 O LIG 1 4.568 0.128 3.279 0.00 0.00 -0.442 OA BRANCH 27 28 ATOM 28 C LIG 1 5.661 0.958 3.689 0.00 0.00 +0.138 C ATOM 29 C LIG 1 6.209 1.683 2.461 0.00 0.00 +0.044 C ATOM 30 C LIG 1 6.727 0.048 4.296 0.00 0.00 +0.044 C ATOM 31 C LIG 1 5.151 1.955 4.729 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 18 19 ENDBRANCH 4 18 TORSDOF 5 ENDMDL MODEL 5872 REMARK Name = DCSD006505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.328 -2.175 -1.533 0.00 0.00 -0.169 N ATOM 2 H LIG 1 -0.938 -2.390 -2.446 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -2.671 -1.871 -1.455 0.00 0.00 +0.421 C ATOM 4 O LIG 1 -3.283 -1.591 -0.430 0.00 0.00 -0.225 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 1.486 -0.926 -1.087 0.00 0.00 +0.172 C ATOM 6 N LIG 1 1.788 -2.354 -1.168 0.00 0.00 -0.233 N ATOM 7 C LIG 1 0.716 -3.171 -0.602 0.00 0.00 +0.119 C ATOM 8 C LIG 1 -0.446 -2.206 -0.392 0.00 0.00 +0.121 C ATOM 9 C LIG 1 3.003 -2.848 -1.623 0.00 0.00 +0.405 C ATOM 10 O LIG 1 3.899 -2.153 -2.097 0.00 0.00 -0.226 OA ATOM 11 C LIG 1 0.253 -0.860 -0.179 0.00 0.00 +0.059 C BRANCH 5 12 ATOM 12 C LIG 1 1.218 -0.366 -2.420 0.00 0.00 +0.093 C ATOM 13 N LIG 1 1.006 0.077 -3.471 0.00 0.00 -0.194 NA ENDBRANCH 5 12 BRANCH 9 14 ATOM 14 O LIG 1 3.090 -4.207 -1.480 0.00 0.00 -0.442 OA BRANCH 14 15 ATOM 15 C LIG 1 4.313 -4.807 -1.922 0.00 0.00 +0.138 C ATOM 16 C LIG 1 4.482 -4.524 -3.414 0.00 0.00 +0.044 C ATOM 17 C LIG 1 4.207 -6.309 -1.669 0.00 0.00 +0.044 C ATOM 18 C LIG 1 5.467 -4.207 -1.120 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 9 14 ENDBRANCH 1 8 BRANCH 3 19 ATOM 19 O LIG 1 -3.243 -1.922 -2.702 0.00 0.00 -0.433 OA BRANCH 19 20 ATOM 20 C LIG 1 -4.627 -1.630 -2.773 0.00 0.00 +0.219 C BRANCH 20 21 ATOM 21 C LIG 1 -5.074 -1.738 -4.225 0.00 0.00 +0.088 C ATOM 22 C LIG 1 -4.247 -0.867 -5.160 0.00 0.00 -0.015 A ATOM 23 C LIG 1 -3.635 -1.659 -6.158 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -3.998 -3.043 -5.943 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -3.651 -4.185 -6.647 0.00 0.00 -0.000 A ATOM 26 C LIG 1 -4.157 -5.413 -6.209 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.998 -5.488 -5.086 0.00 0.00 -0.000 A ATOM 28 C LIG 1 -5.347 -4.337 -4.377 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -2.837 -1.076 -7.129 0.00 0.00 -0.000 A ATOM 30 C LIG 1 -2.658 0.310 -7.097 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -3.273 1.094 -6.107 0.00 0.00 -0.000 A ATOM 32 C LIG 1 -4.077 0.507 -5.128 0.00 0.00 -0.004 A ATOM 33 C LIG 1 -4.839 -3.123 -4.811 0.00 0.00 -0.015 A ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 3 19 TORSDOF 7 ENDMDL MODEL 5873 REMARK Name = DCSD006506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.350 2.609 0.879 0.00 0.00 +0.011 C ATOM 2 C LIG 1 4.005 1.358 0.508 0.00 0.00 +0.035 C ATOM 3 BR LIG 1 5.865 1.376 0.336 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 3.285 0.235 0.317 0.00 0.00 +0.008 C ATOM 5 C LIG 1 1.806 0.239 0.531 0.00 0.00 +0.016 C ATOM 6 C LIG 1 1.282 1.634 0.213 0.00 0.00 +0.084 C ATOM 7 N LIG 1 0.241 1.688 -0.561 0.00 0.00 -0.244 NA ATOM 8 C LIG 1 0.059 0.392 -0.965 0.00 0.00 +0.095 C ATOM 9 C LIG 1 0.937 -0.476 -0.449 0.00 0.00 -0.002 C ATOM 10 C LIG 1 2.026 2.794 0.746 0.00 0.00 +0.053 C ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 1.021 -1.973 -0.698 0.00 0.00 +0.027 C ATOM 12 C LIG 1 0.899 -2.718 0.631 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -0.531 -2.756 1.171 0.00 0.00 +0.097 C ATOM 14 N LIG 1 -1.463 -3.214 0.138 0.00 0.00 -0.246 N ATOM 15 C LIG 1 -1.456 -2.432 -1.096 0.00 0.00 +0.097 C ATOM 16 C LIG 1 -2.333 -4.297 0.289 0.00 0.00 +0.405 C ATOM 17 O LIG 1 -3.134 -4.667 -0.568 0.00 0.00 -0.226 OA ATOM 18 C LIG 1 -0.054 -2.384 -1.703 0.00 0.00 +0.026 C BRANCH 16 19 ATOM 19 O LIG 1 -2.203 -4.914 1.505 0.00 0.00 -0.442 OA BRANCH 19 20 ATOM 20 C LIG 1 -3.061 -6.037 1.738 0.00 0.00 +0.138 C ATOM 21 C LIG 1 -4.512 -5.566 1.657 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -2.748 -6.572 3.134 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -2.772 -7.098 0.678 0.00 0.00 +0.044 C ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 9 11 BRANCH 10 24 ATOM 24 C LIG 1 1.432 4.098 1.027 0.00 0.00 +0.175 C ATOM 25 O LIG 1 0.411 4.469 0.438 0.00 0.00 -0.291 OA ATOM 26 C LIG 1 2.094 4.976 2.062 0.00 0.00 +0.077 C ENDBRANCH 10 24 TORSDOF 4 ENDMDL MODEL 5874 REMARK Name = DCSD006507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.105 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.172 A ATOM 3 F LIG 1 1.759 -1.099 4.017 0.00 0.00 -0.201 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.122 A ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.157 A ATOM 6 F LIG 1 3.953 -2.179 -0.049 0.00 0.00 -0.203 F ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.039 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.095 A ENDROOT BRANCH 1 9 ATOM 9 N LIG 1 -0.321 0.092 2.654 0.00 0.00 -0.208 N ATOM 10 H LIG 1 -1.196 0.059 2.140 0.00 0.00 +0.000 HD BRANCH 9 12 ATOM 11 C LIG 1 0.674 1.374 4.456 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -0.423 0.700 3.918 0.00 0.00 +0.098 A ATOM 13 C LIG 1 -1.618 0.631 4.633 0.00 0.00 +0.156 A ATOM 14 F LIG 1 -2.679 -0.013 4.125 0.00 0.00 -0.203 F ATOM 15 C LIG 1 -1.717 1.236 5.886 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -0.620 1.909 6.424 0.00 0.00 +0.032 A ATOM 17 I LIG 1 -0.767 2.808 8.291 0.00 0.00 -0.042 I ATOM 18 C LIG 1 0.575 1.978 5.709 0.00 0.00 +0.007 A ENDBRANCH 9 12 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 N LIG 1 3.926 -2.253 2.730 0.00 0.00 -0.228 N ATOM 20 H LIG 1 4.304 -3.105 2.362 0.00 0.00 +0.000 HD BRANCH 19 21 ATOM 21 C LIG 1 4.449 -1.699 3.940 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 C LIG 1 5.813 -2.259 4.175 0.00 0.00 -0.003 C ATOM 23 C LIG 1 6.157 -2.951 5.267 0.00 0.00 -0.003 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 19 BRANCH 8 24 ATOM 24 C LIG 1 -0.259 0.150 -0.222 0.00 0.00 +0.343 C ATOM 25 O LIG 1 -0.949 1.101 0.164 0.00 0.00 -0.245 OA BRANCH 24 26 ATOM 26 O LIG 1 -0.400 -0.459 -1.438 0.00 0.00 -0.441 OA ATOM 27 C LIG 1 -1.419 0.057 -2.302 0.00 0.00 +0.256 C ENDBRANCH 24 26 ENDBRANCH 8 24 TORSDOF 7 ENDMDL MODEL 5875 REMARK Name = DCSD006508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.022 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.107 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.117 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.184 A ATOM 5 F LIG 1 1.748 -1.092 4.015 0.00 0.00 -0.200 F ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.169 A ATOM 7 F LIG 1 -0.272 0.067 2.602 0.00 0.00 -0.202 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.033 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 4.003 -2.206 -0.094 0.00 0.00 -0.127 N ATOM 10 H LIG 1 4.722 -2.673 0.419 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.983 -2.218 -1.093 0.00 0.00 +0.000 HD ENDBRANCH 2 9 BRANCH 3 12 ATOM 12 N LIG 1 3.918 -2.250 2.749 0.00 0.00 -0.206 N ATOM 13 H LIG 1 4.823 -2.203 2.292 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 3.941 -2.896 3.999 0.00 0.00 +0.098 A ATOM 15 C LIG 1 5.090 -2.850 4.788 0.00 0.00 +0.156 A ATOM 16 F LIG 1 6.180 -2.192 4.367 0.00 0.00 -0.203 F ATOM 17 C LIG 1 5.111 -3.492 6.027 0.00 0.00 +0.037 A ATOM 18 C LIG 1 3.983 -4.179 6.476 0.00 0.00 +0.032 A ATOM 19 I LIG 1 4.014 -5.134 8.320 0.00 0.00 -0.042 I ATOM 20 C LIG 1 2.834 -4.225 5.686 0.00 0.00 +0.007 A ATOM 21 C LIG 1 2.813 -3.583 4.447 0.00 0.00 +0.019 A ENDBRANCH 12 14 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 5876 REMARK Name = DCSD006509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.106 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.178 A ATOM 3 F LIG 1 1.759 -1.098 4.017 0.00 0.00 -0.201 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.187 A ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.309 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.085 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.099 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 3.916 -2.250 2.753 0.00 0.00 -0.119 N ATOM 9 H LIG 1 3.834 -2.291 3.747 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 4.664 -2.702 2.271 0.00 0.00 +0.000 HD ENDBRANCH 4 8 BRANCH 5 11 ATOM 11 N LIG 1 4.008 -2.211 -0.104 0.00 0.00 +0.082 N ATOM 12 O LIG 1 3.937 -3.417 -0.437 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 5.003 -1.499 -0.375 0.00 0.00 -0.576 OA ENDBRANCH 5 11 BRANCH 1 14 ATOM 14 N LIG 1 -0.321 0.092 2.654 0.00 0.00 -0.210 N ATOM 15 H LIG 1 -0.746 0.874 2.166 0.00 0.00 +0.000 HD BRANCH 14 19 ATOM 16 C LIG 1 -2.116 -0.799 6.340 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -1.520 -1.813 5.592 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -0.923 -1.517 4.366 0.00 0.00 +0.017 A ATOM 19 C LIG 1 -0.923 -0.206 3.889 0.00 0.00 +0.071 A ATOM 20 C LIG 1 -1.520 0.808 4.638 0.00 0.00 +0.017 A ATOM 21 C LIG 1 -2.116 0.512 5.863 0.00 0.00 +0.001 A ENDBRANCH 14 19 ENDBRANCH 1 14 BRANCH 7 22 ATOM 22 C LIG 1 -0.260 0.149 -0.221 0.00 0.00 +0.343 C ATOM 23 O LIG 1 -1.442 0.206 0.137 0.00 0.00 -0.245 OA BRANCH 22 24 ATOM 24 O LIG 1 0.211 0.655 -1.401 0.00 0.00 -0.441 OA ATOM 25 C LIG 1 -0.745 1.285 -2.259 0.00 0.00 +0.256 C ENDBRANCH 22 24 ENDBRANCH 7 22 TORSDOF 6 ENDMDL MODEL 5877 REMARK Name = DCSD006510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.093 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.106 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.183 A ATOM 5 F LIG 1 1.747 -1.093 4.015 0.00 0.00 -0.200 F ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.169 A ATOM 7 F LIG 1 -0.272 0.066 2.601 0.00 0.00 -0.202 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.032 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.033 -2.222 -0.126 0.00 0.00 +0.343 C ATOM 10 O LIG 1 5.191 -2.292 0.301 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 3.634 -2.692 -1.346 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 4.640 -3.299 -2.163 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 2 9 BRANCH 3 13 ATOM 13 N LIG 1 3.918 -2.250 2.748 0.00 0.00 -0.208 N ATOM 14 H LIG 1 4.374 -3.017 2.265 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 4.443 -1.989 4.027 0.00 0.00 +0.098 A ATOM 16 C LIG 1 4.995 -3.025 4.782 0.00 0.00 +0.156 A ATOM 17 F LIG 1 5.030 -4.275 4.298 0.00 0.00 -0.203 F ATOM 18 C LIG 1 5.514 -2.764 6.049 0.00 0.00 +0.037 A ATOM 19 C LIG 1 5.483 -1.467 6.563 0.00 0.00 +0.032 A ATOM 20 I LIG 1 6.257 -1.079 8.451 0.00 0.00 -0.042 I ATOM 21 C LIG 1 4.931 -0.432 5.809 0.00 0.00 +0.007 A ATOM 22 C LIG 1 4.411 -0.693 4.541 0.00 0.00 +0.019 A ENDBRANCH 13 15 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 5878 REMARK Name = DCSD006511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.107 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.189 A ATOM 3 F LIG 1 1.770 -1.105 4.016 0.00 0.00 -0.200 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.237 A ATOM 5 F LIG 1 3.867 -2.220 2.707 0.00 0.00 -0.195 F ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.320 A ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.086 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.099 A ENDROOT BRANCH 6 9 ATOM 9 N LIG 1 4.018 -2.214 -0.081 0.00 0.00 +0.083 N ATOM 10 O LIG 1 4.940 -2.744 0.584 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 4.034 -2.182 -1.335 0.00 0.00 -0.576 OA ENDBRANCH 6 9 BRANCH 1 12 ATOM 12 N LIG 1 -0.321 0.092 2.654 0.00 0.00 -0.208 N ATOM 13 H LIG 1 -0.746 0.874 2.167 0.00 0.00 +0.000 HD BRANCH 12 15 ATOM 14 C LIG 1 -0.920 -1.519 4.365 0.00 0.00 +0.019 A ATOM 15 C LIG 1 -0.922 -0.207 3.890 0.00 0.00 +0.098 A ATOM 16 C LIG 1 -1.520 0.805 4.641 0.00 0.00 +0.156 A ATOM 17 F LIG 1 -1.527 2.069 4.194 0.00 0.00 -0.203 F ATOM 18 C LIG 1 -2.116 0.506 5.866 0.00 0.00 +0.037 A ATOM 19 C LIG 1 -2.114 -0.805 6.341 0.00 0.00 +0.032 A ATOM 20 I LIG 1 -3.001 -1.250 8.165 0.00 0.00 -0.042 I ATOM 21 C LIG 1 -1.516 -1.818 5.590 0.00 0.00 +0.007 A ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 8 22 ATOM 22 C LIG 1 -0.260 0.150 -0.221 0.00 0.00 +0.343 C ATOM 23 O LIG 1 -1.442 0.207 0.137 0.00 0.00 -0.245 OA BRANCH 22 24 ATOM 24 O LIG 1 0.212 0.656 -1.400 0.00 0.00 -0.441 OA ATOM 25 C LIG 1 -0.744 1.288 -2.259 0.00 0.00 +0.256 C ENDBRANCH 22 24 ENDBRANCH 8 22 TORSDOF 5 ENDMDL MODEL 5879 REMARK Name = DCSD006512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.116 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.171 A ATOM 3 F LIG 1 1.758 -1.099 4.017 0.00 0.00 -0.201 F ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.101 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.094 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.027 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.107 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 4.004 -2.206 -0.094 0.00 0.00 -0.127 N ATOM 9 H LIG 1 4.722 -2.673 0.420 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.984 -2.217 -1.093 0.00 0.00 +0.000 HD ENDBRANCH 7 8 BRANCH 1 11 ATOM 11 N LIG 1 3.918 -2.250 2.749 0.00 0.00 -0.208 N ATOM 12 H LIG 1 4.823 -2.203 2.291 0.00 0.00 +0.000 HD BRANCH 11 14 ATOM 13 C LIG 1 2.801 -3.575 4.423 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.943 -2.895 3.998 0.00 0.00 +0.081 A ATOM 15 C LIG 1 5.078 -2.865 4.808 0.00 0.00 +0.073 A ATOM 16 CL LIG 1 6.513 -2.036 4.320 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 5.072 -3.515 6.043 0.00 0.00 +0.019 A ATOM 18 C LIG 1 3.930 -4.194 6.467 0.00 0.00 +0.035 A ATOM 19 BR LIG 1 3.920 -5.075 8.139 0.00 0.00 -0.049 Br ATOM 20 C LIG 1 2.795 -4.224 5.657 0.00 0.00 +0.008 A ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 4 21 ATOM 21 N LIG 1 -0.321 0.092 2.654 0.00 0.00 -0.230 N ATOM 22 H LIG 1 -0.680 0.956 2.298 0.00 0.00 +0.000 HD BRANCH 21 23 ATOM 23 C LIG 1 -0.900 -0.508 3.814 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 C LIG 1 -2.275 0.044 4.003 0.00 0.00 -0.003 C ATOM 25 C LIG 1 -2.674 0.694 5.103 0.00 0.00 -0.003 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 4 21 BRANCH 5 26 ATOM 26 C LIG 1 -0.260 0.150 -0.221 0.00 0.00 +0.343 C ATOM 27 O LIG 1 -1.442 0.207 0.137 0.00 0.00 -0.245 OA BRANCH 26 28 ATOM 28 O LIG 1 0.212 0.656 -1.400 0.00 0.00 -0.441 OA ATOM 29 C LIG 1 -0.743 1.287 -2.259 0.00 0.00 +0.256 C ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 8 ENDMDL MODEL 5880 REMARK Name = DCSD006513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.086 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.309 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.188 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.190 A ATOM 5 F LIG 1 1.747 -1.093 4.015 0.00 0.00 -0.200 F ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.175 A ATOM 7 F LIG 1 -0.268 0.064 2.612 0.00 0.00 -0.202 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.116 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 4.010 -2.208 -0.104 0.00 0.00 +0.082 N ATOM 10 O LIG 1 3.943 -3.414 -0.437 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 5.002 -1.492 -0.376 0.00 0.00 -0.576 OA ENDBRANCH 2 9 BRANCH 3 12 ATOM 12 N LIG 1 3.917 -2.249 2.753 0.00 0.00 -0.119 N ATOM 13 H LIG 1 3.834 -2.289 3.747 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 4.665 -2.701 2.272 0.00 0.00 +0.000 HD ENDBRANCH 3 12 BRANCH 8 15 ATOM 15 C LIG 1 -0.285 0.164 -0.202 0.00 0.00 +0.390 C ATOM 16 O LIG 1 -1.270 0.687 0.442 0.00 0.00 -0.240 OA ATOM 17 O LIG 1 -0.219 0.169 -1.488 0.00 0.00 -0.240 OA ENDBRANCH 8 15 TORSDOF 3 ENDMDL MODEL 5881 REMARK Name = DCSD006514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.099 -0.205 1.427 0.00 0.00 +0.080 C ATOM 2 C LIG 1 -0.071 1.183 0.925 0.00 0.00 +0.180 C ATOM 3 O LIG 1 -0.217 2.096 1.739 0.00 0.00 -0.291 OA ATOM 4 C LIG 1 -0.060 1.448 -0.581 0.00 0.00 +0.084 C ATOM 5 C LIG 1 1.012 2.485 -0.908 0.00 0.00 +0.013 C ATOM 6 C LIG 1 0.145 0.204 -1.402 0.00 0.00 -0.009 C ATOM 7 C LIG 1 0.291 -1.016 -0.866 0.00 0.00 +0.111 C ATOM 8 C LIG 1 0.263 -1.216 0.564 0.00 0.00 +0.204 C ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 0.542 -2.089 -1.838 0.00 0.00 +0.344 C ATOM 10 O LIG 1 -0.231 -2.377 -2.735 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 1.739 -2.659 -1.552 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 2.127 -3.729 -2.419 0.00 0.00 +0.209 C ATOM 13 C LIG 1 3.474 -4.259 -1.975 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 8 14 ATOM 14 O LIG 1 0.376 -2.502 1.060 0.00 0.00 -0.286 OA ATOM 15 H LIG 1 0.489 -3.121 0.333 0.00 0.00 +0.000 HD ENDBRANCH 8 14 TORSDOF 4 ENDMDL MODEL 5882 REMARK Name = DCSD006515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.107 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.189 A ATOM 3 F LIG 1 1.770 -1.105 4.016 0.00 0.00 -0.200 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.237 A ATOM 5 F LIG 1 3.867 -2.220 2.707 0.00 0.00 -0.195 F ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.320 A ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.086 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.103 A ENDROOT BRANCH 6 9 ATOM 9 N LIG 1 4.018 -2.214 -0.081 0.00 0.00 +0.083 N ATOM 10 O LIG 1 4.940 -2.744 0.584 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 4.034 -2.183 -1.335 0.00 0.00 -0.576 OA ENDBRANCH 6 9 BRANCH 8 12 ATOM 12 C LIG 1 -0.276 0.159 -0.225 0.00 0.00 +0.389 C ATOM 13 O LIG 1 -0.182 1.407 -0.522 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 -1.273 -0.569 -0.585 0.00 0.00 -0.240 OA ENDBRANCH 8 12 BRANCH 1 15 ATOM 15 N LIG 1 -0.321 0.092 2.654 0.00 0.00 -0.208 N ATOM 16 H LIG 1 -1.196 0.059 2.140 0.00 0.00 +0.000 HD BRANCH 15 18 ATOM 17 C LIG 1 0.674 1.373 4.456 0.00 0.00 +0.019 A ATOM 18 C LIG 1 -0.423 0.700 3.918 0.00 0.00 +0.098 A ATOM 19 C LIG 1 -1.618 0.631 4.633 0.00 0.00 +0.156 A ATOM 20 F LIG 1 -2.678 -0.013 4.126 0.00 0.00 -0.203 F ATOM 21 C LIG 1 -1.717 1.235 5.887 0.00 0.00 +0.037 A ATOM 22 C LIG 1 -0.620 1.909 6.425 0.00 0.00 +0.032 A ATOM 23 I LIG 1 -0.767 2.808 8.292 0.00 0.00 -0.042 I ATOM 24 C LIG 1 0.576 1.978 5.709 0.00 0.00 +0.007 A ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 5883 REMARK Name = DCSD006516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.087 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.320 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.238 A ATOM 4 F LIG 1 3.867 -2.220 2.707 0.00 0.00 -0.195 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.201 A ATOM 6 F LIG 1 1.759 -1.099 4.014 0.00 0.00 -0.199 F ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.176 A ATOM 8 F LIG 1 -0.268 0.064 2.612 0.00 0.00 -0.202 F ATOM 9 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.116 A ENDROOT BRANCH 2 10 ATOM 10 N LIG 1 4.018 -2.214 -0.081 0.00 0.00 +0.083 N ATOM 11 O LIG 1 4.941 -2.744 0.584 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 4.034 -2.182 -1.335 0.00 0.00 -0.576 OA ENDBRANCH 2 10 BRANCH 9 13 ATOM 13 C LIG 1 -0.285 0.163 -0.202 0.00 0.00 +0.390 C ATOM 14 O LIG 1 -1.271 0.686 0.442 0.00 0.00 -0.240 OA ATOM 15 O LIG 1 -0.219 0.169 -1.488 0.00 0.00 -0.240 OA ENDBRANCH 9 13 TORSDOF 2 ENDMDL MODEL 5884 REMARK Name = DCSD006517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.320 -2.540 0.324 0.00 0.00 +0.119 A ATOM 2 C LIG 1 5.546 -2.958 1.635 0.00 0.00 +0.184 A ATOM 3 F LIG 1 4.531 -3.045 2.507 0.00 0.00 -0.200 F ATOM 4 C LIG 1 6.836 -3.289 2.049 0.00 0.00 +0.171 A ATOM 5 F LIG 1 7.053 -3.691 3.309 0.00 0.00 -0.202 F ATOM 6 C LIG 1 7.901 -3.203 1.152 0.00 0.00 +0.063 A ATOM 7 C LIG 1 7.675 -2.785 -0.160 0.00 0.00 +0.160 A ATOM 8 F LIG 1 8.706 -2.706 -1.013 0.00 0.00 -0.203 F ATOM 9 C LIG 1 6.385 -2.454 -0.574 0.00 0.00 +0.134 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 6.176 -2.033 -1.906 0.00 0.00 -0.124 N ATOM 11 H LIG 1 6.948 -2.025 -2.539 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 5.245 -1.841 -2.214 0.00 0.00 +0.000 HD ENDBRANCH 9 10 BRANCH 1 13 ATOM 13 N LIG 1 4.011 -2.210 -0.075 0.00 0.00 -0.206 N ATOM 14 H LIG 1 3.970 -1.502 -0.802 0.00 0.00 +0.000 HD BRANCH 13 16 ATOM 15 C LIG 1 2.593 -3.975 0.801 0.00 0.00 +0.019 A ATOM 16 C LIG 1 2.742 -2.669 0.337 0.00 0.00 +0.098 A ATOM 17 C LIG 1 1.638 -1.819 0.279 0.00 0.00 +0.156 A ATOM 18 F LIG 1 1.770 -0.561 -0.166 0.00 0.00 -0.203 F ATOM 19 C LIG 1 0.384 -2.275 0.687 0.00 0.00 +0.037 A ATOM 20 C LIG 1 0.235 -3.582 1.152 0.00 0.00 +0.032 A ATOM 21 I LIG 1 -1.632 -4.261 1.759 0.00 0.00 -0.042 I ATOM 22 C LIG 1 1.339 -4.432 1.209 0.00 0.00 +0.007 A ENDBRANCH 13 16 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 5885 REMARK Name = DCSD006518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.097 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.106 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.183 A ATOM 5 F LIG 1 1.747 -1.094 4.015 0.00 0.00 -0.200 F ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.169 A ATOM 7 F LIG 1 -0.271 0.068 2.602 0.00 0.00 -0.202 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.032 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.049 -2.231 -0.129 0.00 0.00 +0.389 C ATOM 10 O LIG 1 3.975 -3.469 -0.468 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 5.067 -1.494 -0.405 0.00 0.00 -0.240 OA ENDBRANCH 2 9 BRANCH 3 12 ATOM 12 N LIG 1 3.918 -2.251 2.748 0.00 0.00 -0.208 N ATOM 13 H LIG 1 4.373 -3.018 2.264 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 4.443 -1.990 4.027 0.00 0.00 +0.098 A ATOM 15 C LIG 1 4.995 -3.026 4.781 0.00 0.00 +0.156 A ATOM 16 F LIG 1 5.029 -4.276 4.297 0.00 0.00 -0.203 F ATOM 17 C LIG 1 5.515 -2.766 6.049 0.00 0.00 +0.037 A ATOM 18 C LIG 1 5.484 -1.469 6.562 0.00 0.00 +0.032 A ATOM 19 I LIG 1 6.259 -1.081 8.451 0.00 0.00 -0.042 I ATOM 20 C LIG 1 4.933 -0.433 5.808 0.00 0.00 +0.007 A ATOM 21 C LIG 1 4.412 -0.694 4.541 0.00 0.00 +0.019 A ENDBRANCH 12 14 ENDBRANCH 3 12 TORSDOF 3 ENDMDL MODEL 5886 REMARK Name = DCSD006519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.085 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.309 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.187 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.180 A ATOM 5 F LIG 1 1.759 -1.098 4.017 0.00 0.00 -0.201 F ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.124 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.101 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.008 -2.211 -0.104 0.00 0.00 +0.082 N ATOM 9 O LIG 1 3.937 -3.417 -0.437 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 5.003 -1.499 -0.375 0.00 0.00 -0.576 OA ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 N LIG 1 3.916 -2.250 2.753 0.00 0.00 -0.119 N ATOM 12 H LIG 1 3.834 -2.291 3.747 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 4.664 -2.702 2.271 0.00 0.00 +0.000 HD ENDBRANCH 3 11 BRANCH 6 14 ATOM 14 N LIG 1 -0.321 0.092 2.654 0.00 0.00 -0.125 N ATOM 15 H LIG 1 -0.303 0.105 3.652 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -1.037 0.559 2.138 0.00 0.00 +0.000 HD ENDBRANCH 6 14 BRANCH 7 17 ATOM 17 C LIG 1 -0.260 0.149 -0.221 0.00 0.00 +0.343 C ATOM 18 O LIG 1 -1.442 0.206 0.137 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 O LIG 1 0.211 0.655 -1.401 0.00 0.00 -0.441 OA ATOM 20 C LIG 1 -0.745 1.285 -2.259 0.00 0.00 +0.256 C ENDBRANCH 17 19 ENDBRANCH 7 17 TORSDOF 5 ENDMDL MODEL 5887 REMARK Name = DCSD006520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.455 0.728 -0.127 0.00 0.00 +0.009 A ATOM 2 C LIG 1 0.452 1.594 0.086 0.00 0.00 +0.035 A ATOM 3 C LIG 1 0.635 3.073 0.198 0.00 0.00 +0.036 C ATOM 4 C LIG 1 -0.922 1.061 0.221 0.00 0.00 +0.258 A ATOM 5 O LIG 1 -1.930 1.719 0.415 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -1.076 -0.511 0.098 0.00 0.00 -0.285 N ATOM 7 C LIG 1 -2.410 -1.114 0.221 0.00 0.00 +0.134 C ATOM 8 C LIG 1 0.084 -1.303 -0.131 0.00 0.00 +0.127 A ATOM 9 CL LIG 1 -0.112 -3.030 -0.265 0.00 0.00 -0.063 Cl ATOM 10 C LIG 1 1.297 -0.717 -0.239 0.00 0.00 +0.102 A ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 2.526 -1.499 -0.477 0.00 0.00 +0.344 C ATOM 12 O LIG 1 2.924 -2.361 0.282 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 3.076 -1.081 -1.641 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 4.285 -1.752 -2.012 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 10 11 TORSDOF 2 ENDMDL MODEL 5888 REMARK Name = DCSD006521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.086 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.309 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.188 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.190 A ATOM 5 F LIG 1 1.747 -1.093 4.015 0.00 0.00 -0.200 F ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.175 A ATOM 7 F LIG 1 -0.269 0.062 2.613 0.00 0.00 -0.202 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.112 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 4.009 -2.208 -0.104 0.00 0.00 +0.082 N ATOM 10 O LIG 1 3.942 -3.415 -0.437 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 5.002 -1.493 -0.375 0.00 0.00 -0.576 OA ENDBRANCH 2 9 BRANCH 3 12 ATOM 12 N LIG 1 3.917 -2.248 2.753 0.00 0.00 -0.119 N ATOM 13 H LIG 1 3.834 -2.288 3.748 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 4.666 -2.699 2.272 0.00 0.00 +0.000 HD ENDBRANCH 3 12 BRANCH 8 15 ATOM 15 C LIG 1 -0.272 0.157 -0.193 0.00 0.00 +0.344 C ATOM 16 O LIG 1 -0.956 1.105 0.214 0.00 0.00 -0.245 OA BRANCH 15 17 ATOM 17 O LIG 1 -0.437 -0.436 -1.415 0.00 0.00 -0.441 OA ATOM 18 C LIG 1 -1.472 0.088 -2.254 0.00 0.00 +0.256 C ENDBRANCH 15 17 ENDBRANCH 8 15 TORSDOF 4 ENDMDL MODEL 5889 REMARK Name = DCSD006522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.399 -1.239 -0.338 0.00 0.00 +0.106 C ATOM 2 C LIG 1 0.413 -0.750 -1.391 0.00 0.00 +0.174 C ATOM 3 F LIG 1 -0.287 -1.803 -1.903 0.00 0.00 -0.201 F ATOM 4 C LIG 1 -0.536 0.273 -0.850 0.00 0.00 +0.127 A ATOM 5 N LIG 1 -1.498 0.878 -1.496 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 -2.060 1.720 -0.545 0.00 0.00 +0.179 A ATOM 7 N LIG 1 -1.518 1.679 0.631 0.00 0.00 -0.307 N ATOM 8 C LIG 1 -1.822 2.398 1.860 0.00 0.00 +0.132 C ATOM 9 C LIG 1 -0.488 0.741 0.535 0.00 0.00 +0.082 A ATOM 10 C LIG 1 0.421 0.247 1.373 0.00 0.00 +0.027 C ATOM 11 C LIG 1 1.367 -0.753 0.922 0.00 0.00 +0.099 C ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 2.332 -1.211 2.004 0.00 0.00 +0.389 C ATOM 13 O LIG 1 3.549 -1.010 1.746 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 1.786 -1.731 3.014 0.00 0.00 -0.240 OA ENDBRANCH 11 12 BRANCH 1 15 ATOM 15 N LIG 1 2.278 -2.181 -0.802 0.00 0.00 -0.209 N ATOM 16 H LIG 1 2.855 -1.871 -1.567 0.00 0.00 +0.000 HD BRANCH 15 18 ATOM 17 C LIG 1 1.373 -4.167 0.199 0.00 0.00 +0.018 A ATOM 18 C LIG 1 2.462 -3.489 -0.349 0.00 0.00 +0.081 A ATOM 19 C LIG 1 3.703 -4.119 -0.435 0.00 0.00 +0.073 A ATOM 20 CL LIG 1 5.077 -3.316 -1.108 0.00 0.00 -0.081 Cl ATOM 21 C LIG 1 3.856 -5.426 0.026 0.00 0.00 +0.019 A ATOM 22 C LIG 1 2.767 -6.104 0.574 0.00 0.00 +0.035 A ATOM 23 BR LIG 1 2.972 -7.876 1.199 0.00 0.00 -0.049 Br ATOM 24 C LIG 1 1.525 -5.474 0.661 0.00 0.00 +0.008 A ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 5890 REMARK Name = DCSD006523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.830 1.323 0.833 0.00 0.00 +0.151 A ATOM 2 N LIG 1 7.591 0.513 -0.071 0.00 0.00 -0.280 N ATOM 3 C LIG 1 8.409 1.118 -1.133 0.00 0.00 +0.135 C ATOM 4 C LIG 1 7.554 -1.069 0.067 0.00 0.00 +0.258 A ATOM 5 O LIG 1 8.212 -1.724 -0.723 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 6.712 -1.615 1.156 0.00 0.00 +0.036 A ATOM 7 C LIG 1 6.654 -3.099 1.312 0.00 0.00 +0.036 C ATOM 8 C LIG 1 6.050 -0.750 1.940 0.00 0.00 +0.020 A ATOM 9 C LIG 1 6.110 0.688 1.786 0.00 0.00 +0.108 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 5.363 1.486 2.689 0.00 0.00 -0.132 N ATOM 11 C LIG 1 6.089 2.429 3.509 0.00 0.00 +0.343 C ATOM 12 O LIG 1 5.584 3.485 3.891 0.00 0.00 -0.264 OA BRANCH 11 13 ATOM 13 C LIG 1 7.503 2.110 3.910 0.00 0.00 +0.471 C ATOM 14 F LIG 1 8.384 3.056 3.495 0.00 0.00 -0.162 F ATOM 15 F LIG 1 7.633 2.036 5.261 0.00 0.00 -0.162 F ATOM 16 F LIG 1 7.926 0.917 3.422 0.00 0.00 -0.162 F ENDBRANCH 11 13 BRANCH 10 17 ATOM 17 S LIG 1 3.652 1.261 2.731 0.00 0.00 +0.060 S ATOM 18 O LIG 1 3.192 0.670 1.488 0.00 0.00 -0.154 OA ATOM 19 O LIG 1 3.010 2.454 3.253 0.00 0.00 -0.154 OA BRANCH 17 20 ATOM 20 C LIG 1 3.362 -0.058 4.014 0.00 0.00 +0.132 C ATOM 21 C LIG 1 2.820 -1.341 3.457 0.00 0.00 +0.026 C ATOM 22 C LIG 1 1.917 -0.409 4.211 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 4.325 -0.027 5.126 0.00 0.00 +0.059 C BRANCH 23 24 ATOM 24 C LIG 1 3.929 0.943 6.253 0.00 0.00 +0.184 C BRANCH 24 25 ATOM 25 O LIG 1 4.900 0.924 7.290 0.00 0.00 -0.220 OA ATOM 26 H LIG 1 4.599 1.550 7.968 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 20 ENDBRANCH 10 17 ENDBRANCH 9 10 BRANCH 1 27 ATOM 27 N LIG 1 6.871 2.687 0.677 0.00 0.00 -0.192 N ATOM 28 H LIG 1 7.789 3.086 0.770 0.00 0.00 +0.000 HD BRANCH 27 30 ATOM 29 C LIG 1 4.712 3.105 -0.318 0.00 0.00 +0.019 A ATOM 30 C LIG 1 5.812 3.554 0.412 0.00 0.00 +0.100 A ATOM 31 C LIG 1 5.851 4.869 0.877 0.00 0.00 +0.156 A ATOM 32 F LIG 1 6.903 5.311 1.581 0.00 0.00 -0.203 F ATOM 33 C LIG 1 4.790 5.734 0.611 0.00 0.00 +0.037 A ATOM 34 C LIG 1 3.690 5.285 -0.120 0.00 0.00 +0.032 A ATOM 35 I LIG 1 2.110 6.574 -0.516 0.00 0.00 -0.042 I ATOM 36 C LIG 1 3.651 3.970 -0.584 0.00 0.00 +0.007 A ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 9 ENDMDL MODEL 5891 REMARK Name = DCSD006524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.370 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.215 A ATOM 3 CL LIG 1 1.087 1.866 4.365 0.00 0.00 -0.055 Cl ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.228 A ATOM 6 CL LIG 1 -2.870 -1.320 3.435 0.00 0.00 -0.041 Cl ATOM 7 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.176 NA ATOM 8 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.301 A ENDROOT BRANCH 1 9 ATOM 9 N LIG 1 1.703 1.599 1.345 0.00 0.00 +0.088 N ATOM 10 O LIG 1 1.534 2.766 0.914 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 2.826 1.040 1.330 0.00 0.00 -0.576 OA ENDBRANCH 1 9 BRANCH 8 12 ATOM 12 O LIG 1 0.068 -0.016 -0.278 0.00 0.00 -0.452 OA ATOM 13 C LIG 1 -0.799 -0.848 -1.038 0.00 0.00 +0.254 C ENDBRANCH 8 12 TORSDOF 2 ENDMDL MODEL 5892 REMARK Name = DCSD006525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.764 -3.514 6.154 0.00 0.00 +0.151 A ATOM 2 N LIG 1 2.015 -2.228 6.731 0.00 0.00 -0.280 N ATOM 3 C LIG 1 1.249 -1.749 7.891 0.00 0.00 +0.135 C ATOM 4 C LIG 1 3.141 -1.293 6.112 0.00 0.00 +0.258 A ATOM 5 O LIG 1 3.323 -0.204 6.629 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 3.877 -1.834 4.946 0.00 0.00 +0.036 A ATOM 7 C LIG 1 4.942 -0.979 4.339 0.00 0.00 +0.036 C ATOM 8 C LIG 1 3.550 -3.057 4.501 0.00 0.00 +0.020 A ATOM 9 C LIG 1 2.519 -3.882 5.093 0.00 0.00 +0.111 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 2.280 -5.159 4.525 0.00 0.00 -0.105 N ATOM 11 C LIG 1 3.037 -6.270 5.052 0.00 0.00 +0.427 C ATOM 12 O LIG 1 3.857 -6.134 5.955 0.00 0.00 -0.224 OA BRANCH 10 13 ATOM 13 S LIG 1 1.113 -5.254 3.264 0.00 0.00 +0.062 S ATOM 14 O LIG 1 0.604 -6.608 3.154 0.00 0.00 -0.154 OA ATOM 15 O LIG 1 0.195 -4.133 3.356 0.00 0.00 -0.154 OA BRANCH 13 16 ATOM 16 C LIG 1 2.069 -4.981 1.689 0.00 0.00 +0.134 C ATOM 17 C LIG 1 2.089 -3.553 1.228 0.00 0.00 +0.026 C ATOM 18 C LIG 1 1.220 -4.556 0.528 0.00 0.00 +0.026 C BRANCH 16 19 ATOM 19 C LIG 1 3.228 -5.874 1.534 0.00 0.00 +0.050 C BRANCH 19 20 ATOM 20 C LIG 1 2.863 -7.230 0.956 0.00 0.00 -0.024 C ATOM 21 C LIG 1 3.279 -7.692 -0.228 0.00 0.00 -0.005 C ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 13 16 ENDBRANCH 10 13 BRANCH 11 22 ATOM 22 O LIG 1 2.771 -7.481 4.466 0.00 0.00 -0.441 OA BRANCH 22 23 ATOM 23 C LIG 1 3.511 -8.601 4.966 0.00 0.00 +0.138 C ATOM 24 C LIG 1 5.000 -8.339 4.743 0.00 0.00 +0.044 C ATOM 25 C LIG 1 3.060 -9.835 4.189 0.00 0.00 +0.044 C ATOM 26 C LIG 1 3.204 -8.761 6.455 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 11 22 ENDBRANCH 9 10 BRANCH 1 27 ATOM 27 N LIG 1 0.773 -4.292 6.702 0.00 0.00 -0.192 N ATOM 28 H LIG 1 -0.137 -4.146 6.300 0.00 0.00 +0.000 HD BRANCH 27 30 ATOM 29 C LIG 1 2.127 -5.473 8.315 0.00 0.00 +0.019 A ATOM 30 C LIG 1 0.886 -5.233 7.725 0.00 0.00 +0.100 A ATOM 31 C LIG 1 -0.240 -5.934 8.157 0.00 0.00 +0.156 A ATOM 32 F LIG 1 -1.437 -5.712 7.597 0.00 0.00 -0.203 F ATOM 33 C LIG 1 -0.124 -6.875 9.180 0.00 0.00 +0.037 A ATOM 34 C LIG 1 1.116 -7.115 9.771 0.00 0.00 +0.032 A ATOM 35 I LIG 1 1.288 -8.517 11.295 0.00 0.00 -0.042 I ATOM 36 C LIG 1 2.242 -6.414 9.338 0.00 0.00 +0.007 A ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 9 ENDMDL MODEL 5893 REMARK Name = DCSD006526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.068 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.142 A ATOM 3 CL LIG 1 -2.088 -1.812 0.817 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.142 A ATOM 6 CL LIG 1 0.972 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.143 A ENDROOT BRANCH 8 9 ATOM 9 O LIG 1 2.263 0.814 1.098 0.00 0.00 -0.471 OA ATOM 10 C LIG 1 1.927 1.343 -0.184 0.00 0.00 +0.253 C ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 5894 REMARK Name = DCSD006527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.122 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.291 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.169 NA ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.282 A ATOM 5 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.059 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 -0.003 A ATOM 7 C LIG 1 2.325 0.905 1.013 0.00 0.00 +0.032 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.840 -0.283 3.623 0.00 0.00 +0.105 C ATOM 9 N LIG 1 3.803 -0.008 4.209 0.00 0.00 -0.191 NA ENDBRANCH 1 8 BRANCH 2 10 ATOM 10 O LIG 1 0.945 -2.091 4.647 0.00 0.00 -0.264 OA ATOM 11 H LIG 1 0.212 -2.685 4.862 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 4 12 ATOM 12 O LIG 1 -1.782 -1.685 0.931 0.00 0.00 -0.265 OA ATOM 13 H LIG 1 -1.836 -1.227 0.080 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 3 ENDMDL MODEL 5895 REMARK Name = DCSD006528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.004 -0.556 0.555 0.00 0.00 +0.052 C ATOM 2 C LIG 1 2.226 -1.162 1.169 0.00 0.00 +0.037 C ATOM 3 C LIG 1 0.842 -0.547 -0.925 0.00 0.00 +0.141 C ATOM 4 CL LIG 1 2.129 -1.098 -1.955 0.00 0.00 -0.061 Cl ATOM 5 N LIG 1 -0.206 -0.160 -1.576 0.00 0.00 -0.191 NA ATOM 6 C LIG 1 -1.319 0.295 -0.908 0.00 0.00 +0.353 C ATOM 7 O LIG 1 -2.383 0.517 -1.489 0.00 0.00 -0.258 OA ATOM 8 C LIG 1 -1.204 0.587 0.574 0.00 0.00 +0.385 C ATOM 9 C LIG 1 -0.001 0.013 1.235 0.00 0.00 +0.268 C ENDROOT BRANCH 8 10 ATOM 10 N LIG 1 -1.104 2.055 0.703 0.00 0.00 +0.089 N ATOM 11 O LIG 1 -0.105 2.604 0.211 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 -2.014 2.642 1.310 0.00 0.00 -0.576 OA ENDBRANCH 8 10 BRANCH 9 13 ATOM 13 O LIG 1 0.015 0.054 2.619 0.00 0.00 -0.280 OA ATOM 14 H LIG 1 -0.777 0.495 2.937 0.00 0.00 +0.000 HD ENDBRANCH 9 13 TORSDOF 2 ENDMDL MODEL 5896 REMARK Name = DCSD006529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.067 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.142 A ATOM 3 CL LIG 1 -2.088 -1.813 0.817 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.223 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.138 A ATOM 6 CL LIG 1 0.941 -2.268 4.953 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.041 A ATOM 8 C LIG 1 2.895 -0.254 3.638 0.00 0.00 +0.037 C ATOM 9 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.139 A ENDROOT BRANCH 9 10 ATOM 10 O LIG 1 2.252 0.816 1.082 0.00 0.00 -0.472 OA ATOM 11 C LIG 1 1.899 1.333 -0.200 0.00 0.00 +0.253 C ENDBRANCH 9 10 TORSDOF 1 ENDMDL MODEL 5897 REMARK Name = DCSD006530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.168 A ATOM 2 CL LIG 1 1.940 1.754 1.253 0.00 0.00 -0.072 Cl ATOM 3 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.244 A ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.155 NA ATOM 5 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.374 A ATOM 6 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.151 NA ATOM 7 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.298 A ENDROOT BRANCH 3 8 ATOM 8 O LIG 1 0.949 1.696 4.082 0.00 0.00 -0.455 OA ATOM 9 C LIG 1 0.509 1.693 5.435 0.00 0.00 +0.254 C ENDBRANCH 3 8 BRANCH 5 10 ATOM 10 O LIG 1 -2.606 -1.155 3.316 0.00 0.00 -0.242 OA ATOM 11 H LIG 1 -3.027 -1.645 2.599 0.00 0.00 +0.000 HD ENDBRANCH 5 10 BRANCH 7 12 ATOM 12 O LIG 1 0.066 -0.017 -0.277 0.00 0.00 -0.264 OA ATOM 13 H LIG 1 -0.582 -0.603 -0.693 0.00 0.00 +0.000 HD ENDBRANCH 7 12 TORSDOF 3 ENDMDL MODEL 5898 REMARK Name = DCSD006531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.059 A ATOM 3 I LIG 1 3.410 -0.058 3.870 0.00 0.00 -0.040 I ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.144 A ATOM 5 CL LIG 1 0.901 -2.293 4.950 0.00 0.00 -0.061 Cl ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.222 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.139 A ATOM 8 CL LIG 1 -2.087 -1.814 0.817 0.00 0.00 -0.061 Cl ATOM 9 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.031 A ENDROOT TORSDOF 0 ENDMDL MODEL 5899 REMARK Name = DCSD006532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.291 -0.171 1.056 0.00 0.00 +0.225 A ATOM 2 N LIG 1 -0.961 -0.511 0.555 0.00 0.00 -0.185 N ATOM 3 H LIG 1 -1.610 -0.931 1.213 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.385 -0.324 -0.751 0.00 0.00 +0.281 A ATOM 5 O LIG 1 -2.500 -0.637 -1.161 0.00 0.00 -0.265 OA ATOM 6 C LIG 1 -0.395 0.296 -1.674 0.00 0.00 +0.069 A ATOM 7 C LIG 1 0.813 0.628 -1.204 0.00 0.00 +0.083 A ATOM 8 C LIG 1 1.143 0.387 0.173 0.00 0.00 +0.323 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 2.442 0.755 0.629 0.00 0.00 +0.084 N ATOM 10 O LIG 1 3.326 -0.107 0.538 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 2.567 1.903 1.074 0.00 0.00 -0.576 OA ENDBRANCH 8 9 BRANCH 1 12 ATOM 12 N LIG 1 0.552 -0.424 2.377 0.00 0.00 -0.187 N ATOM 13 H LIG 1 1.204 0.214 2.803 0.00 0.00 +0.000 HD BRANCH 12 15 ATOM 14 C LIG 1 -0.334 -2.659 2.611 0.00 0.00 +0.019 A ATOM 15 C LIG 1 0.030 -1.439 3.181 0.00 0.00 +0.100 A ATOM 16 C LIG 1 -0.128 -1.236 4.552 0.00 0.00 +0.156 A ATOM 17 F LIG 1 0.218 -0.067 5.110 0.00 0.00 -0.203 F ATOM 18 C LIG 1 -0.650 -2.252 5.352 0.00 0.00 +0.037 A ATOM 19 C LIG 1 -1.013 -3.472 4.782 0.00 0.00 +0.032 A ATOM 20 I LIG 1 -1.790 -4.985 5.975 0.00 0.00 -0.042 I ATOM 21 C LIG 1 -0.856 -3.675 3.411 0.00 0.00 +0.007 A ENDBRANCH 12 15 ENDBRANCH 1 12 TORSDOF 3 ENDMDL MODEL 5900 REMARK Name = DCSD006533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.068 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.142 A ATOM 3 CL LIG 1 -2.088 -1.813 0.818 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.145 A ATOM 6 CL LIG 1 0.937 -2.272 4.954 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.105 A ATOM 8 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.146 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 2.867 -0.261 3.619 0.00 0.00 +0.240 C ATOM 10 O LIG 1 3.997 -0.459 3.169 0.00 0.00 -0.283 OA ENDBRANCH 7 9 BRANCH 8 11 ATOM 11 O LIG 1 2.250 0.817 1.079 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 1.893 1.331 -0.203 0.00 0.00 +0.253 C ENDBRANCH 8 11 TORSDOF 2 ENDMDL MODEL 5901 REMARK Name = DCSD006534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.320 -2.540 0.324 0.00 0.00 +0.225 A ATOM 2 N LIG 1 5.460 -3.409 1.350 0.00 0.00 -0.189 NA ATOM 3 C LIG 1 6.727 -3.710 1.714 0.00 0.00 +0.227 A ATOM 4 C LIG 1 7.854 -3.186 1.103 0.00 0.00 +0.064 A ATOM 5 C LIG 1 7.670 -2.295 0.051 0.00 0.00 +0.083 A ATOM 6 C LIG 1 6.382 -1.961 -0.352 0.00 0.00 +0.323 A ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 6.198 -1.050 -1.427 0.00 0.00 +0.084 N ATOM 8 O LIG 1 6.115 0.176 -1.176 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 6.125 -1.498 -2.596 0.00 0.00 -0.576 OA ENDBRANCH 6 7 BRANCH 1 10 ATOM 10 N LIG 1 4.011 -2.210 -0.075 0.00 0.00 -0.187 N ATOM 11 H LIG 1 3.928 -1.983 -1.062 0.00 0.00 +0.000 HD BRANCH 10 13 ATOM 12 C LIG 1 2.785 -1.792 1.979 0.00 0.00 +0.019 A ATOM 13 C LIG 1 2.789 -2.131 0.626 0.00 0.00 +0.100 A ATOM 14 C LIG 1 1.587 -2.393 -0.031 0.00 0.00 +0.156 A ATOM 15 F LIG 1 1.579 -2.719 -1.331 0.00 0.00 -0.203 F ATOM 16 C LIG 1 0.381 -2.314 0.664 0.00 0.00 +0.037 A ATOM 17 C LIG 1 0.377 -1.975 2.018 0.00 0.00 +0.032 A ATOM 18 I LIG 1 -1.420 -1.859 3.054 0.00 0.00 -0.042 I ATOM 19 C LIG 1 1.579 -1.714 2.675 0.00 0.00 +0.007 A ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 3 20 ATOM 20 O LIG 1 6.883 -4.590 2.753 0.00 0.00 -0.456 OA ATOM 21 C LIG 1 5.693 -5.099 3.345 0.00 0.00 +0.254 C ENDBRANCH 3 20 TORSDOF 4 ENDMDL MODEL 5902 REMARK Name = DCSD006535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.400 1.108 0.314 0.00 0.00 +0.210 C ATOM 2 C LIG 1 0.966 0.810 0.847 0.00 0.00 +0.442 C ATOM 3 C LIG 1 1.553 -0.467 0.330 0.00 0.00 +0.332 C ATOM 4 O LIG 1 2.658 -0.916 0.591 0.00 0.00 -0.265 OA ATOM 5 N LIG 1 0.690 -1.359 -0.599 0.00 0.00 -0.162 N ATOM 6 H LIG 1 1.087 -2.244 -0.918 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -0.488 -0.991 -0.950 0.00 0.00 +0.130 C ATOM 8 CL LIG 1 -1.320 -2.105 -1.977 0.00 0.00 -0.064 Cl ATOM 9 C LIG 1 -1.098 0.304 -0.513 0.00 0.00 +0.042 C ATOM 10 C LIG 1 -2.463 0.640 -1.040 0.00 0.00 +0.036 C ENDROOT BRANCH 2 11 ATOM 11 N LIG 1 0.829 0.640 2.308 0.00 0.00 +0.071 N ATOM 12 O LIG 1 0.056 -0.245 2.709 0.00 0.00 +0.036 OA ATOM 13 O LIG 1 1.480 1.403 3.039 0.00 0.00 -0.580 OA ENDBRANCH 2 11 BRANCH 1 14 ATOM 14 O LIG 1 -0.927 2.336 0.690 0.00 0.00 -0.418 OA BRANCH 14 15 ATOM 15 C LIG 1 -0.593 3.377 -0.141 0.00 0.00 +0.346 C ATOM 16 O LIG 1 0.107 3.284 -1.145 0.00 0.00 -0.244 OA BRANCH 15 20 ATOM 17 C LIG 1 -2.308 7.005 1.276 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -2.954 5.791 1.508 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -2.392 4.601 1.044 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -1.184 4.627 0.347 0.00 0.00 +0.076 A ATOM 21 C LIG 1 -0.537 5.841 0.115 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -1.099 7.030 0.580 0.00 0.00 +0.000 A ENDBRANCH 15 20 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 4 ENDMDL MODEL 5903 REMARK Name = DCSD006536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.320 -2.540 0.324 0.00 0.00 +0.225 A ATOM 2 N LIG 1 5.460 -3.409 1.350 0.00 0.00 -0.189 NA ATOM 3 C LIG 1 6.726 -3.710 1.714 0.00 0.00 +0.222 A ATOM 4 C LIG 1 7.854 -3.186 1.104 0.00 0.00 +0.037 A ATOM 5 C LIG 1 9.229 -3.551 1.545 0.00 0.00 +0.036 C ATOM 6 C LIG 1 7.670 -2.295 0.052 0.00 0.00 +0.079 A ATOM 7 C LIG 1 6.382 -1.961 -0.352 0.00 0.00 +0.323 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 6.198 -1.050 -1.427 0.00 0.00 +0.084 N ATOM 9 O LIG 1 6.115 0.175 -1.177 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 6.125 -1.499 -2.596 0.00 0.00 -0.576 OA ENDBRANCH 7 8 BRANCH 1 11 ATOM 11 N LIG 1 4.011 -2.210 -0.075 0.00 0.00 -0.187 N ATOM 12 H LIG 1 3.928 -1.983 -1.062 0.00 0.00 +0.000 HD BRANCH 11 14 ATOM 13 C LIG 1 2.785 -1.792 1.979 0.00 0.00 +0.019 A ATOM 14 C LIG 1 2.789 -2.131 0.626 0.00 0.00 +0.100 A ATOM 15 C LIG 1 1.587 -2.393 -0.031 0.00 0.00 +0.156 A ATOM 16 F LIG 1 1.579 -2.719 -1.331 0.00 0.00 -0.203 F ATOM 17 C LIG 1 0.381 -2.314 0.665 0.00 0.00 +0.037 A ATOM 18 C LIG 1 0.377 -1.975 2.018 0.00 0.00 +0.032 A ATOM 19 I LIG 1 -1.420 -1.859 3.054 0.00 0.00 -0.042 I ATOM 20 C LIG 1 1.579 -1.714 2.675 0.00 0.00 +0.007 A ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 3 21 ATOM 21 O LIG 1 6.866 -4.591 2.755 0.00 0.00 -0.456 OA ATOM 22 C LIG 1 5.668 -5.090 3.336 0.00 0.00 +0.254 C ENDBRANCH 3 21 TORSDOF 4 ENDMDL MODEL 5904 REMARK Name = DCSD006537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.112 -0.954 -0.703 0.00 0.00 +0.226 C ATOM 2 C LIG 1 1.192 -0.227 -0.710 0.00 0.00 +0.381 C ATOM 3 C LIG 1 1.222 1.028 0.144 0.00 0.00 +0.357 C ATOM 4 O LIG 1 2.078 1.893 -0.044 0.00 0.00 -0.258 OA ATOM 5 N LIG 1 0.311 1.123 1.168 0.00 0.00 -0.140 NA ATOM 6 C LIG 1 -0.730 0.355 1.194 0.00 0.00 +0.322 C ATOM 7 C LIG 1 -1.091 -0.684 0.179 0.00 0.00 +0.103 C ATOM 8 C LIG 1 -2.451 -1.317 0.183 0.00 0.00 +0.043 C ENDROOT BRANCH 6 9 ATOM 9 N LIG 1 -1.643 0.524 2.346 0.00 0.00 -0.123 N ATOM 10 C LIG 1 -2.225 1.716 2.539 0.00 0.00 +0.297 C ATOM 11 C LIG 1 -3.086 1.903 3.611 0.00 0.00 +0.076 C ATOM 12 C LIG 1 -3.328 0.836 4.471 0.00 0.00 +0.013 C ATOM 13 C LIG 1 -2.709 -0.390 4.247 0.00 0.00 +0.076 C ATOM 14 C LIG 1 -1.858 -0.519 3.158 0.00 0.00 +0.297 C ENDBRANCH 6 9 BRANCH 2 15 ATOM 15 N LIG 1 1.425 0.214 -2.105 0.00 0.00 +0.089 N ATOM 16 O LIG 1 0.570 0.953 -2.621 0.00 0.00 +0.042 OA ATOM 17 O LIG 1 2.449 -0.196 -2.675 0.00 0.00 -0.576 OA ENDBRANCH 2 15 BRANCH 1 18 ATOM 18 O LIG 1 -0.203 -1.958 -1.653 0.00 0.00 -0.415 OA BRANCH 18 19 ATOM 19 C LIG 1 0.264 -3.183 -1.238 0.00 0.00 +0.346 C ATOM 20 O LIG 1 0.733 -3.420 -0.129 0.00 0.00 -0.244 OA BRANCH 19 24 ATOM 21 C LIG 1 -0.106 -6.049 -4.362 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.083 -4.701 -4.670 0.00 0.00 +0.000 A ATOM 23 C LIG 1 0.204 -3.762 -3.646 0.00 0.00 +0.006 A ATOM 24 C LIG 1 0.137 -4.170 -2.314 0.00 0.00 +0.076 A ATOM 25 C LIG 1 -0.052 -5.517 -2.006 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -0.174 -6.456 -3.030 0.00 0.00 +0.000 A ENDBRANCH 19 24 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 5 ENDMDL MODEL 5905 REMARK Name = DCSD006538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.066 -1.515 -0.730 0.00 0.00 +0.209 A ATOM 2 N LIG 1 6.256 -1.444 -0.093 0.00 0.00 -0.190 NA ATOM 3 C LIG 1 7.243 -0.779 -0.736 0.00 0.00 +0.222 A ATOM 4 C LIG 1 7.095 -0.184 -1.978 0.00 0.00 +0.037 A ATOM 5 C LIG 1 8.216 0.537 -2.642 0.00 0.00 +0.036 C ATOM 6 C LIG 1 5.856 -0.278 -2.602 0.00 0.00 +0.079 A ATOM 7 C LIG 1 4.817 -0.954 -1.972 0.00 0.00 +0.321 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 3.551 -1.048 -2.613 0.00 0.00 +0.084 N ATOM 9 O LIG 1 2.697 -0.154 -2.402 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 3.325 -2.021 -3.370 0.00 0.00 -0.576 OA ENDBRANCH 7 8 BRANCH 1 11 ATOM 11 N LIG 1 4.011 -2.210 -0.075 0.00 0.00 -0.264 N ATOM 12 C LIG 1 3.768 -1.885 1.340 0.00 0.00 +0.119 C BRANCH 11 14 ATOM 13 C LIG 1 1.994 -3.556 -0.202 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.325 -3.344 -0.559 0.00 0.00 +0.081 A ATOM 15 C LIG 1 3.977 -4.252 -1.393 0.00 0.00 +0.154 A ATOM 16 F LIG 1 5.256 -4.058 -1.742 0.00 0.00 -0.203 F ATOM 17 C LIG 1 3.297 -5.373 -1.870 0.00 0.00 +0.037 A ATOM 18 C LIG 1 1.965 -5.585 -1.512 0.00 0.00 +0.032 A ATOM 19 I LIG 1 0.952 -7.254 -2.223 0.00 0.00 -0.042 I ATOM 20 C LIG 1 1.313 -4.676 -0.679 0.00 0.00 +0.007 A ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 3 21 ATOM 21 O LIG 1 8.449 -0.709 -0.089 0.00 0.00 -0.456 OA ATOM 22 C LIG 1 8.531 -1.341 1.183 0.00 0.00 +0.254 C ENDBRANCH 3 21 TORSDOF 4 ENDMDL MODEL 5906 REMARK Name = DCSD006539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.088 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.145 A ATOM 3 CL LIG 1 1.113 1.877 4.327 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.205 NA ATOM 5 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.227 A ATOM 6 CL LIG 1 -2.869 -1.321 3.435 0.00 0.00 -0.041 Cl ATOM 7 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.182 NA ATOM 8 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.229 A ENDROOT BRANCH 8 9 ATOM 9 O LIG 1 0.087 -0.000 -0.274 0.00 0.00 -0.456 OA ATOM 10 C LIG 1 -0.766 -0.828 -1.056 0.00 0.00 +0.254 C ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 5907 REMARK Name = DCSD006540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.018 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.083 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.073 A ATOM 4 CL LIG 1 4.141 -2.375 2.933 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 7 BR LIG 1 -0.697 0.294 2.867 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.008 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 3.986 -2.197 -0.098 0.00 0.00 -0.190 N ATOM 10 H LIG 1 4.429 -2.991 0.377 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 4.628 -1.841 -1.294 0.00 0.00 +0.174 C ATOM 12 S LIG 1 4.313 -0.515 -2.277 0.00 0.00 -0.015 S BRANCH 11 13 ATOM 13 N LIG 1 5.672 -2.673 -1.679 0.00 0.00 -0.215 N ATOM 14 H LIG 1 6.138 -2.440 -2.550 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 6.154 -3.850 -0.981 0.00 0.00 +0.138 C ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 5908 REMARK Name = DCSD006541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.018 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.083 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.074 A ATOM 4 CL LIG 1 4.139 -2.380 2.933 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.024 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.059 A ATOM 7 CL LIG 1 -0.568 0.223 2.785 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 3.987 -2.197 -0.098 0.00 0.00 -0.190 N ATOM 10 H LIG 1 4.429 -2.990 0.376 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 4.628 -1.840 -1.295 0.00 0.00 +0.174 C ATOM 12 S LIG 1 4.312 -0.514 -2.277 0.00 0.00 -0.015 S BRANCH 11 13 ATOM 13 N LIG 1 5.672 -2.672 -1.679 0.00 0.00 -0.215 N ATOM 14 H LIG 1 6.137 -2.439 -2.551 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 6.154 -3.849 -0.982 0.00 0.00 +0.138 C ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 5909 REMARK Name = DCSD006542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.100 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.156 A ATOM 4 F LIG 1 3.868 -2.220 2.706 0.00 0.00 -0.203 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 7 BR LIG 1 -0.698 0.293 2.867 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.008 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 3.999 -2.203 -0.068 0.00 0.00 -0.188 N ATOM 10 H LIG 1 4.433 -2.993 0.422 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 4.668 -1.859 -1.256 0.00 0.00 +0.175 C ATOM 12 S LIG 1 4.372 -0.544 -2.259 0.00 0.00 -0.015 S BRANCH 11 13 ATOM 13 N LIG 1 5.719 -2.696 -1.610 0.00 0.00 -0.215 N ATOM 14 H LIG 1 6.203 -2.471 -2.474 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 6.186 -3.865 -0.891 0.00 0.00 +0.138 C ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 5910 REMARK Name = DCSD006543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.018 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.083 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.073 A ATOM 4 CL LIG 1 4.139 -2.379 2.933 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.026 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 3.986 -2.198 -0.098 0.00 0.00 -0.190 N ATOM 9 H LIG 1 4.428 -2.991 0.377 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 4.628 -1.842 -1.295 0.00 0.00 +0.174 C ATOM 11 S LIG 1 4.312 -0.517 -2.278 0.00 0.00 -0.015 S BRANCH 10 12 ATOM 12 N LIG 1 5.671 -2.675 -1.679 0.00 0.00 -0.215 N ATOM 13 H LIG 1 6.136 -2.443 -2.551 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 6.153 -3.852 -0.981 0.00 0.00 +0.138 C ENDBRANCH 10 12 ENDBRANCH 8 10 ENDBRANCH 2 8 BRANCH 6 15 ATOM 15 S LIG 1 -0.614 0.251 2.815 0.00 0.00 -0.113 S ATOM 16 C LIG 1 -1.228 -1.201 3.697 0.00 0.00 +0.074 C ENDBRANCH 6 15 TORSDOF 4 ENDMDL MODEL 5911 REMARK Name = DCSD006544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.102 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.156 A ATOM 4 F LIG 1 3.868 -2.221 2.705 0.00 0.00 -0.203 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.032 A ATOM 7 I LIG 1 -0.843 0.370 2.958 0.00 0.00 -0.042 I ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 3.999 -2.203 -0.068 0.00 0.00 -0.159 N ATOM 10 H LIG 1 4.733 -2.627 0.509 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 4.221 -2.280 -1.458 0.00 0.00 +0.344 C ATOM 12 O LIG 1 3.479 -1.841 -2.333 0.00 0.00 -0.249 OA ATOM 13 N LIG 1 5.426 -2.935 -1.735 0.00 0.00 -0.185 N ATOM 14 H LIG 1 5.984 -3.270 -0.956 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 5.911 -3.159 -3.077 0.00 0.00 +0.140 C ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 5912 REMARK Name = DCSD006545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.100 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.156 A ATOM 4 F LIG 1 3.868 -2.220 2.705 0.00 0.00 -0.203 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.028 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.008 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 3.998 -2.204 -0.068 0.00 0.00 -0.188 N ATOM 9 H LIG 1 4.433 -2.994 0.423 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 C LIG 1 4.667 -1.861 -1.256 0.00 0.00 +0.175 C ATOM 11 S LIG 1 4.373 -0.547 -2.260 0.00 0.00 -0.015 S BRANCH 10 12 ATOM 12 N LIG 1 5.718 -2.698 -1.610 0.00 0.00 -0.215 N ATOM 13 H LIG 1 6.202 -2.475 -2.474 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 6.185 -3.868 -0.889 0.00 0.00 +0.138 C ENDBRANCH 10 12 ENDBRANCH 8 10 ENDBRANCH 2 8 BRANCH 6 15 ATOM 15 S LIG 1 -0.613 0.250 2.816 0.00 0.00 -0.113 S ATOM 16 C LIG 1 -0.466 1.950 2.225 0.00 0.00 +0.074 C ENDBRANCH 6 15 TORSDOF 4 ENDMDL MODEL 5913 REMARK Name = DCSD006546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.950 -2.517 1.066 0.00 0.00 -0.159 N ATOM 2 H LIG 1 3.738 -2.432 0.075 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 3.067 -1.885 1.946 0.00 0.00 +0.344 C ATOM 4 O LIG 1 3.144 -1.866 3.173 0.00 0.00 -0.249 OA ATOM 5 N LIG 1 2.072 -1.270 1.218 0.00 0.00 -0.189 N ATOM 6 H LIG 1 2.088 -1.336 0.223 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 5.479 -3.434 2.719 0.00 0.00 +0.019 A ATOM 8 C LIG 1 5.108 -3.263 1.385 0.00 0.00 +0.102 A ATOM 9 C LIG 1 5.879 -3.827 0.369 0.00 0.00 +0.156 A ATOM 10 F LIG 1 5.532 -3.670 -0.917 0.00 0.00 -0.203 F ATOM 11 C LIG 1 7.021 -4.562 0.686 0.00 0.00 +0.037 A ATOM 12 C LIG 1 7.393 -4.733 2.020 0.00 0.00 +0.032 A ATOM 13 I LIG 1 9.094 -5.828 2.493 0.00 0.00 -0.042 I ATOM 14 C LIG 1 6.622 -4.169 3.036 0.00 0.00 +0.007 A ENDBRANCH 1 8 BRANCH 5 15 ATOM 15 C LIG 1 0.980 -0.512 1.874 0.00 0.00 +0.097 C ATOM 16 C LIG 1 0.543 0.620 0.955 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -0.169 -1.461 2.184 0.00 0.00 +0.024 C ENDBRANCH 5 15 TORSDOF 2 ENDMDL MODEL 5914 REMARK Name = DCSD006547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.017 -0.767 0.782 0.00 0.00 +0.103 A ATOM 2 C LIG 1 -0.147 -0.189 1.482 0.00 0.00 +0.264 A ATOM 3 O LIG 1 -0.394 -0.282 2.671 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -1.143 0.626 0.580 0.00 0.00 -0.292 N ATOM 5 C LIG 1 -2.330 1.242 1.169 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.898 0.705 -0.803 0.00 0.00 +0.088 A ATOM 7 C LIG 1 0.184 0.126 -1.356 0.00 0.00 +0.132 A ATOM 8 C LIG 1 1.159 -0.596 -0.543 0.00 0.00 +0.208 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 0.268 0.243 -2.819 0.00 0.00 +0.346 C ATOM 10 O LIG 1 0.316 1.310 -3.405 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 0.280 -1.004 -3.350 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 0.360 -1.057 -4.778 0.00 0.00 +0.209 C ATOM 13 C LIG 1 0.364 -2.505 -5.219 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 8 14 ATOM 14 O LIG 1 2.285 -1.108 -1.163 0.00 0.00 -0.286 OA ATOM 15 H LIG 1 2.843 -1.542 -0.512 0.00 0.00 +0.000 HD ENDBRANCH 8 14 TORSDOF 4 ENDMDL MODEL 5915 REMARK Name = DCSD006548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.495 1.398 -5.035 0.00 0.00 +0.122 A ATOM 2 S LIG 1 5.996 0.753 -5.558 0.00 0.00 -0.042 S ATOM 3 C LIG 1 5.692 -0.650 -4.617 0.00 0.00 +0.201 A ATOM 4 N LIG 1 4.563 -0.671 -3.945 0.00 0.00 -0.225 NA ATOM 5 C LIG 1 3.878 0.504 -4.186 0.00 0.00 +0.085 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 6.611 -1.652 -4.603 0.00 0.00 -0.100 N ATOM 7 H LIG 1 7.502 -1.573 -5.105 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 6.492 -2.484 -4.015 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 1 9 ATOM 9 C LIG 1 4.074 2.680 -5.492 0.00 0.00 +0.349 C ATOM 10 O LIG 1 3.001 3.250 -5.180 0.00 0.00 -0.244 OA BRANCH 9 11 ATOM 11 O LIG 1 4.987 3.268 -6.343 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 4.678 4.562 -6.871 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 1 9 BRANCH 5 13 ATOM 13 C LIG 1 2.542 0.694 -3.513 0.00 0.00 +0.156 C BRANCH 13 14 ATOM 14 C LIG 1 2.603 1.644 -2.341 0.00 0.00 +0.323 C ATOM 15 O LIG 1 3.602 2.241 -1.962 0.00 0.00 -0.250 OA BRANCH 14 16 ATOM 16 O LIG 1 1.361 1.727 -1.777 0.00 0.00 -0.444 OA ATOM 17 C LIG 1 1.254 2.597 -0.645 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 5 13 TORSDOF 6 ENDMDL MODEL 5916 REMARK Name = DCSD006549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.319 0.798 0.473 0.00 0.00 +0.204 C ATOM 2 N LIG 1 1.095 0.345 -0.445 0.00 0.00 -0.164 NA ATOM 3 C LIG 1 0.361 -0.607 -1.109 0.00 0.00 +0.441 C ATOM 4 O LIG 1 -0.894 -0.715 -0.560 0.00 0.00 -0.399 OA ATOM 5 O LIG 1 0.738 -1.281 -2.058 0.00 0.00 -0.221 OA ATOM 6 C LIG 1 -1.028 0.203 0.536 0.00 0.00 +0.249 C ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 -1.332 -0.600 1.749 0.00 0.00 +0.378 C ATOM 8 O LIG 1 -1.451 -1.818 1.752 0.00 0.00 -0.241 OA BRANCH 7 9 ATOM 9 O LIG 1 -1.452 0.228 2.826 0.00 0.00 -0.439 OA ATOM 10 C LIG 1 -1.746 -0.419 4.068 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 1 11 ATOM 11 C LIG 1 0.740 1.857 1.414 0.00 0.00 +0.363 C ATOM 12 O LIG 1 1.682 1.736 2.170 0.00 0.00 -0.243 OA BRANCH 11 13 ATOM 13 O LIG 1 -0.091 2.913 1.260 0.00 0.00 -0.440 OA ATOM 14 C LIG 1 0.191 4.030 2.110 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 5917 REMARK Name = DCSD006551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.285 -1.177 0.148 0.00 0.00 +0.119 C ATOM 2 N LIG 1 0.042 -1.498 0.002 0.00 0.00 -0.219 NA ATOM 3 C LIG 1 -0.635 -0.300 -0.079 0.00 0.00 +0.222 C ATOM 4 N LIG 1 0.121 0.738 0.016 0.00 0.00 -0.295 N ATOM 5 C LIG 1 1.523 0.301 0.176 0.00 0.00 +0.099 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -2.102 -0.226 -0.265 0.00 0.00 +0.376 C ATOM 7 O LIG 1 -2.884 -0.196 0.661 0.00 0.00 -0.241 OA BRANCH 6 8 ATOM 8 O LIG 1 -2.355 -0.199 -1.593 0.00 0.00 -0.443 OA BRANCH 8 9 ATOM 9 C LIG 1 -3.743 -0.127 -1.937 0.00 0.00 +0.209 C ATOM 10 C LIG 1 -3.877 -0.104 -3.444 0.00 0.00 +0.051 C ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 3 6 BRANCH 4 11 ATOM 11 C LIG 1 -0.240 2.161 0.002 0.00 0.00 +0.218 C BRANCH 11 12 ATOM 12 C LIG 1 -0.221 2.675 -1.413 0.00 0.00 +0.340 C ATOM 13 O LIG 1 0.084 2.030 -2.408 0.00 0.00 -0.248 OA BRANCH 12 14 ATOM 14 O LIG 1 -0.603 3.988 -1.401 0.00 0.00 -0.447 OA BRANCH 14 15 ATOM 15 C LIG 1 -0.637 4.632 -2.679 0.00 0.00 +0.209 C ATOM 16 C LIG 1 -1.075 6.069 -2.495 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 4 11 TORSDOF 7 ENDMDL MODEL 5918 REMARK Name = DCSD006552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.256 -0.256 0.561 0.00 0.00 +0.141 A ATOM 2 N LIG 1 -0.334 0.800 0.865 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -0.642 1.810 1.890 0.00 0.00 +0.135 C ATOM 4 C LIG 1 1.048 0.894 0.092 0.00 0.00 +0.268 A ATOM 5 O LIG 1 1.800 1.808 0.385 0.00 0.00 -0.266 OA ATOM 6 C LIG 1 1.293 -0.151 -0.921 0.00 0.00 +0.091 A ATOM 7 BR LIG 1 2.894 -0.106 -1.868 0.00 0.00 -0.044 Br ATOM 8 C LIG 1 0.354 -1.088 -1.116 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -0.909 -1.155 -0.394 0.00 0.00 +0.108 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -2.438 -0.290 1.262 0.00 0.00 -0.193 N ATOM 11 H LIG 1 -3.007 0.532 1.151 0.00 0.00 +0.000 HD BRANCH 10 13 ATOM 12 C LIG 1 -2.026 -2.124 2.776 0.00 0.00 +0.019 A ATOM 13 C LIG 1 -2.920 -1.306 2.084 0.00 0.00 +0.099 A ATOM 14 C LIG 1 -4.294 -1.506 2.218 0.00 0.00 +0.156 A ATOM 15 F LIG 1 -5.162 -0.726 1.558 0.00 0.00 -0.203 F ATOM 16 C LIG 1 -4.774 -2.524 3.042 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -3.879 -3.342 3.733 0.00 0.00 +0.032 A ATOM 18 I LIG 1 -4.594 -4.858 4.960 0.00 0.00 -0.042 I ATOM 19 C LIG 1 -2.505 -3.142 3.600 0.00 0.00 +0.007 A ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 9 20 ATOM 20 C LIG 1 -1.811 -2.267 -0.756 0.00 0.00 +0.344 C ATOM 21 O LIG 1 -2.933 -2.098 -1.190 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 O LIG 1 -1.163 -3.432 -0.518 0.00 0.00 -0.441 OA ATOM 23 C LIG 1 -1.914 -4.612 -0.823 0.00 0.00 +0.256 C ENDBRANCH 20 22 ENDBRANCH 9 20 TORSDOF 4 ENDMDL MODEL 5919 REMARK Name = DCSD006553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.905 -1.383 0.278 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.465 -0.163 0.825 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -2.738 -0.178 1.564 0.00 0.00 +0.135 C ATOM 4 C LIG 1 -0.715 1.237 0.640 0.00 0.00 +0.265 A ATOM 5 O LIG 1 -1.219 2.242 1.114 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 0.511 1.134 -0.093 0.00 0.00 +0.094 A ATOM 7 C LIG 1 0.947 -0.095 -0.569 0.00 0.00 +0.159 A ATOM 8 O LIG 1 2.138 0.106 -1.227 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 2.432 1.429 -1.159 0.00 0.00 +0.180 A ATOM 10 C LIG 1 1.459 2.109 -0.469 0.00 0.00 +0.049 A ATOM 11 C LIG 1 0.275 -1.345 -0.403 0.00 0.00 +0.142 A ENDROOT BRANCH 1 12 ATOM 12 N LIG 1 -1.616 -2.544 0.481 0.00 0.00 -0.193 N ATOM 13 H LIG 1 -2.543 -2.531 0.093 0.00 0.00 +0.000 HD BRANCH 12 15 ATOM 14 C LIG 1 -0.282 -3.607 2.188 0.00 0.00 +0.019 A ATOM 15 C LIG 1 -1.203 -3.697 1.144 0.00 0.00 +0.100 A ATOM 16 C LIG 1 -1.711 -4.940 0.768 0.00 0.00 +0.156 A ATOM 17 F LIG 1 -2.596 -5.038 -0.234 0.00 0.00 -0.203 F ATOM 18 C LIG 1 -1.298 -6.093 1.435 0.00 0.00 +0.037 A ATOM 19 C LIG 1 -0.377 -6.003 2.479 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.131 -4.760 2.856 0.00 0.00 +0.008 A BRANCH 19 21 ATOM 21 S LIG 1 0.150 -7.477 3.332 0.00 0.00 -0.113 S ATOM 22 C LIG 1 0.871 -8.385 1.946 0.00 0.00 +0.074 C ENDBRANCH 19 21 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 11 23 ATOM 23 C LIG 1 0.895 -2.548 -0.983 0.00 0.00 +0.347 C ATOM 24 O LIG 1 2.000 -2.948 -0.668 0.00 0.00 -0.245 OA BRANCH 23 25 ATOM 25 O LIG 1 0.033 -3.083 -1.881 0.00 0.00 -0.441 OA ATOM 26 C LIG 1 0.497 -4.269 -2.534 0.00 0.00 +0.256 C ENDBRANCH 23 25 ENDBRANCH 11 23 TORSDOF 5 ENDMDL MODEL 5920 REMARK Name = DCSD006554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.926 -0.992 0.174 0.00 0.00 +0.141 A ATOM 2 N LIG 1 -1.055 0.254 -0.524 0.00 0.00 -0.281 N ATOM 3 C LIG 1 -2.314 0.632 -1.185 0.00 0.00 +0.135 C ATOM 4 C LIG 1 0.174 1.253 -0.594 0.00 0.00 +0.258 A ATOM 5 O LIG 1 0.025 2.298 -1.203 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 1.407 0.821 0.095 0.00 0.00 +0.035 A ATOM 7 C LIG 1 2.585 1.738 0.055 0.00 0.00 +0.036 C ATOM 8 C LIG 1 1.400 -0.368 0.717 0.00 0.00 +0.010 A ATOM 9 C LIG 1 0.262 -1.275 0.765 0.00 0.00 +0.107 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -2.021 -1.823 0.201 0.00 0.00 -0.193 N ATOM 11 H LIG 1 -2.338 -2.116 -0.707 0.00 0.00 +0.000 HD BRANCH 10 13 ATOM 12 C LIG 1 -2.784 -1.511 2.469 0.00 0.00 +0.019 A ATOM 13 C LIG 1 -2.719 -2.289 1.313 0.00 0.00 +0.099 A ATOM 14 C LIG 1 -3.352 -3.531 1.272 0.00 0.00 +0.156 A ATOM 15 F LIG 1 -3.296 -4.287 0.167 0.00 0.00 -0.203 F ATOM 16 C LIG 1 -4.050 -3.995 2.387 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -4.115 -3.217 3.543 0.00 0.00 +0.032 A ATOM 18 I LIG 1 -5.154 -3.909 5.204 0.00 0.00 -0.042 I ATOM 19 C LIG 1 -3.482 -1.975 3.584 0.00 0.00 +0.007 A ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 9 20 ATOM 20 C LIG 1 0.465 -2.540 1.500 0.00 0.00 +0.344 C ATOM 21 O LIG 1 0.354 -3.633 0.983 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 O LIG 1 0.778 -2.239 2.782 0.00 0.00 -0.441 OA ATOM 23 C LIG 1 1.006 -3.371 3.628 0.00 0.00 +0.256 C ENDBRANCH 20 22 ENDBRANCH 9 20 TORSDOF 4 ENDMDL MODEL 5921 REMARK Name = DCSD006555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.905 -1.383 0.278 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.465 -0.163 0.825 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -2.738 -0.178 1.564 0.00 0.00 +0.135 C ATOM 4 C LIG 1 -0.715 1.237 0.640 0.00 0.00 +0.265 A ATOM 5 O LIG 1 -1.219 2.242 1.114 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 0.511 1.134 -0.093 0.00 0.00 +0.094 A ATOM 7 C LIG 1 0.947 -0.095 -0.569 0.00 0.00 +0.159 A ATOM 8 O LIG 1 2.138 0.106 -1.227 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 2.432 1.429 -1.159 0.00 0.00 +0.180 A ATOM 10 C LIG 1 1.459 2.109 -0.469 0.00 0.00 +0.049 A ATOM 11 C LIG 1 0.275 -1.345 -0.403 0.00 0.00 +0.142 A ENDROOT BRANCH 1 12 ATOM 12 N LIG 1 -1.616 -2.544 0.481 0.00 0.00 -0.194 N ATOM 13 H LIG 1 -2.543 -2.531 0.093 0.00 0.00 +0.000 HD BRANCH 12 15 ATOM 14 C LIG 1 -0.281 -3.577 2.184 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -1.203 -3.697 1.144 0.00 0.00 +0.083 A ATOM 16 C LIG 1 -1.693 -4.953 0.789 0.00 0.00 +0.073 A ATOM 17 CL LIG 1 -2.834 -5.146 -0.494 0.00 0.00 -0.081 Cl ATOM 18 C LIG 1 -1.262 -6.090 1.473 0.00 0.00 +0.019 A ATOM 19 C LIG 1 -0.341 -5.969 2.513 0.00 0.00 +0.026 A ATOM 20 C LIG 1 0.150 -4.713 2.869 0.00 0.00 +0.007 A BRANCH 19 21 ATOM 21 S LIG 1 0.211 -7.421 3.388 0.00 0.00 -0.113 S ATOM 22 C LIG 1 0.941 -8.341 2.016 0.00 0.00 +0.074 C ENDBRANCH 19 21 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 11 23 ATOM 23 C LIG 1 0.895 -2.548 -0.983 0.00 0.00 +0.347 C ATOM 24 O LIG 1 2.000 -2.948 -0.668 0.00 0.00 -0.245 OA BRANCH 23 25 ATOM 25 O LIG 1 0.033 -3.083 -1.881 0.00 0.00 -0.441 OA ATOM 26 C LIG 1 0.497 -4.269 -2.534 0.00 0.00 +0.256 C ENDBRANCH 23 25 ENDBRANCH 11 23 TORSDOF 5 ENDMDL MODEL 5922 REMARK Name = DCSD006556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.298 -2.681 2.262 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -1.206 -1.981 1.467 0.00 0.00 +0.113 A ATOM 3 C LIG 1 -2.172 -2.674 0.737 0.00 0.00 +0.158 A ATOM 4 F LIG 1 -3.049 -2.009 -0.028 0.00 0.00 -0.203 F ATOM 5 C LIG 1 -2.230 -4.066 0.801 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -1.322 -4.766 1.596 0.00 0.00 +0.037 A ATOM 7 BR LIG 1 -1.402 -6.652 1.685 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 -0.356 -4.074 2.326 0.00 0.00 +0.008 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 -1.146 -0.580 1.403 0.00 0.00 -0.195 NA ATOM 10 C LIG 1 -0.400 -0.027 0.491 0.00 0.00 +0.304 C BRANCH 10 11 ATOM 11 N LIG 1 -0.196 1.320 0.250 0.00 0.00 -0.186 N ATOM 12 H LIG 1 0.422 1.594 -0.508 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -0.793 2.405 0.992 0.00 0.00 +0.140 C ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 O LIG 1 0.303 -0.821 -0.380 0.00 0.00 -0.445 OA ATOM 15 C LIG 1 0.036 -0.694 -1.785 0.00 0.00 +0.256 C ENDBRANCH 10 14 ENDBRANCH 2 9 TORSDOF 3 ENDMDL MODEL 5923 REMARK Name = DCSD006557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.905 -1.383 0.278 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.465 -0.163 0.825 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -2.738 -0.178 1.564 0.00 0.00 +0.135 C ATOM 4 C LIG 1 -0.715 1.237 0.640 0.00 0.00 +0.265 A ATOM 5 O LIG 1 -1.219 2.242 1.114 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 0.511 1.134 -0.093 0.00 0.00 +0.094 A ATOM 7 C LIG 1 0.947 -0.095 -0.569 0.00 0.00 +0.159 A ATOM 8 O LIG 1 2.138 0.106 -1.227 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 2.432 1.429 -1.159 0.00 0.00 +0.180 A ATOM 10 C LIG 1 1.459 2.109 -0.469 0.00 0.00 +0.049 A ATOM 11 C LIG 1 0.275 -1.345 -0.403 0.00 0.00 +0.142 A ENDROOT BRANCH 1 12 ATOM 12 N LIG 1 -1.616 -2.544 0.481 0.00 0.00 -0.193 N ATOM 13 H LIG 1 -2.543 -2.531 0.093 0.00 0.00 +0.000 HD BRANCH 12 15 ATOM 14 C LIG 1 -0.282 -3.606 2.188 0.00 0.00 +0.019 A ATOM 15 C LIG 1 -1.203 -3.697 1.144 0.00 0.00 +0.100 A ATOM 16 C LIG 1 -1.709 -4.941 0.766 0.00 0.00 +0.156 A ATOM 17 F LIG 1 -2.594 -5.039 -0.235 0.00 0.00 -0.203 F ATOM 18 C LIG 1 -1.294 -6.094 1.432 0.00 0.00 +0.038 A ATOM 19 C LIG 1 -0.373 -6.003 2.476 0.00 0.00 +0.037 A ATOM 20 BR LIG 1 0.189 -7.566 3.378 0.00 0.00 -0.049 Br ATOM 21 C LIG 1 0.133 -4.760 2.854 0.00 0.00 +0.008 A ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 11 22 ATOM 22 C LIG 1 0.895 -2.548 -0.983 0.00 0.00 +0.347 C ATOM 23 O LIG 1 2.000 -2.948 -0.668 0.00 0.00 -0.245 OA BRANCH 22 24 ATOM 24 O LIG 1 0.033 -3.083 -1.881 0.00 0.00 -0.441 OA ATOM 25 C LIG 1 0.497 -4.269 -2.534 0.00 0.00 +0.256 C ENDBRANCH 22 24 ENDBRANCH 11 22 TORSDOF 4 ENDMDL MODEL 5924 REMARK Name = DCSD006558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.365 -1.575 0.569 0.00 0.00 +0.142 A ATOM 2 N LIG 1 -0.595 -0.510 1.520 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -1.106 -0.796 2.872 0.00 0.00 +0.135 C ATOM 4 C LIG 1 -0.304 1.004 1.134 0.00 0.00 +0.262 A ATOM 5 O LIG 1 -0.515 1.870 1.968 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 0.193 1.184 -0.203 0.00 0.00 +0.063 A ATOM 7 C LIG 1 0.378 0.085 -1.031 0.00 0.00 +0.043 A ATOM 8 S LIG 1 0.982 0.594 -2.561 0.00 0.00 -0.086 S ATOM 9 C LIG 1 0.985 2.239 -2.111 0.00 0.00 +0.036 A ATOM 10 C LIG 1 0.540 2.419 -0.824 0.00 0.00 +0.012 A ATOM 11 C LIG 1 0.112 -1.287 -0.678 0.00 0.00 +0.113 A ENDROOT BRANCH 1 12 ATOM 12 N LIG 1 -0.654 -2.852 0.996 0.00 0.00 -0.193 N ATOM 13 H LIG 1 -0.124 -3.147 1.796 0.00 0.00 +0.000 HD BRANCH 12 15 ATOM 14 C LIG 1 -2.719 -3.270 -0.180 0.00 0.00 +0.019 A ATOM 15 C LIG 1 -1.571 -3.748 0.454 0.00 0.00 +0.099 A ATOM 16 C LIG 1 -1.345 -5.121 0.544 0.00 0.00 +0.156 A ATOM 17 F LIG 1 -0.246 -5.591 1.151 0.00 0.00 -0.203 F ATOM 18 C LIG 1 -2.266 -6.017 0.001 0.00 0.00 +0.037 A ATOM 19 C LIG 1 -3.413 -5.539 -0.633 0.00 0.00 +0.032 A ATOM 20 I LIG 1 -4.785 -6.873 -1.443 0.00 0.00 -0.042 I ATOM 21 C LIG 1 -3.639 -4.166 -0.724 0.00 0.00 +0.007 A ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 11 22 ATOM 22 C LIG 1 0.349 -2.375 -1.651 0.00 0.00 +0.345 C ATOM 23 O LIG 1 -0.212 -2.437 -2.725 0.00 0.00 -0.245 OA BRANCH 22 24 ATOM 24 O LIG 1 1.262 -3.221 -1.121 0.00 0.00 -0.441 OA ATOM 25 C LIG 1 1.600 -4.336 -1.953 0.00 0.00 +0.256 C ENDBRANCH 22 24 ENDBRANCH 11 22 TORSDOF 4 ENDMDL MODEL 5925 REMARK Name = DCSD006559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.905 -1.383 0.278 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.465 -0.163 0.825 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -2.738 -0.178 1.564 0.00 0.00 +0.135 C ATOM 4 C LIG 1 -0.715 1.237 0.640 0.00 0.00 +0.265 A ATOM 5 O LIG 1 -1.219 2.242 1.114 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 0.511 1.134 -0.093 0.00 0.00 +0.094 A ATOM 7 C LIG 1 0.947 -0.095 -0.569 0.00 0.00 +0.159 A ATOM 8 O LIG 1 2.138 0.106 -1.227 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 2.432 1.429 -1.159 0.00 0.00 +0.180 A ATOM 10 C LIG 1 1.459 2.109 -0.469 0.00 0.00 +0.049 A ATOM 11 C LIG 1 0.275 -1.345 -0.403 0.00 0.00 +0.142 A ENDROOT BRANCH 1 12 ATOM 12 N LIG 1 -1.616 -2.544 0.481 0.00 0.00 -0.194 N ATOM 13 H LIG 1 -2.543 -2.531 0.093 0.00 0.00 +0.000 HD BRANCH 12 15 ATOM 14 C LIG 1 -0.281 -3.577 2.184 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -1.203 -3.697 1.144 0.00 0.00 +0.083 A ATOM 16 C LIG 1 -1.692 -4.953 0.788 0.00 0.00 +0.073 A ATOM 17 CL LIG 1 -2.835 -5.146 -0.493 0.00 0.00 -0.081 Cl ATOM 18 C LIG 1 -1.260 -6.090 1.471 0.00 0.00 +0.019 A ATOM 19 C LIG 1 -0.338 -5.970 2.511 0.00 0.00 +0.035 A ATOM 20 BR LIG 1 0.248 -7.509 3.438 0.00 0.00 -0.049 Br ATOM 21 C LIG 1 0.151 -4.713 2.868 0.00 0.00 +0.008 A ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 11 22 ATOM 22 C LIG 1 0.895 -2.548 -0.983 0.00 0.00 +0.347 C ATOM 23 O LIG 1 2.000 -2.948 -0.668 0.00 0.00 -0.245 OA BRANCH 22 24 ATOM 24 O LIG 1 0.033 -3.083 -1.881 0.00 0.00 -0.441 OA ATOM 25 C LIG 1 0.497 -4.269 -2.534 0.00 0.00 +0.256 C ENDBRANCH 22 24 ENDBRANCH 11 22 TORSDOF 4 ENDMDL MODEL 5926 REMARK Name = DCSD006560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.563 0.256 -0.556 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.555 0.142 -1.594 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -0.915 0.248 -3.017 0.00 0.00 +0.135 C ATOM 4 C LIG 1 0.982 -0.102 -1.218 0.00 0.00 +0.266 A ATOM 5 O LIG 1 1.801 -0.192 -2.118 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 1.208 -0.188 0.189 0.00 0.00 +0.110 A ATOM 7 C LIG 1 2.354 -0.389 0.966 0.00 0.00 +0.106 A ATOM 8 N LIG 1 2.068 -0.395 2.269 0.00 0.00 -0.081 NA ATOM 9 O LIG 1 0.698 -0.192 2.346 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 3.743 -0.581 0.520 0.00 0.00 +0.056 C ATOM 11 C LIG 1 0.165 -0.065 1.087 0.00 0.00 +0.190 A ATOM 12 C LIG 1 -1.205 0.154 0.754 0.00 0.00 +0.144 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -2.860 0.467 -0.965 0.00 0.00 -0.193 N ATOM 14 H LIG 1 -3.229 -0.259 -1.554 0.00 0.00 +0.000 HD BRANCH 13 16 ATOM 15 C LIG 1 -3.137 2.803 -0.425 0.00 0.00 +0.019 A ATOM 16 C LIG 1 -3.690 1.544 -0.662 0.00 0.00 +0.099 A ATOM 17 C LIG 1 -5.072 1.365 -0.594 0.00 0.00 +0.156 A ATOM 18 F LIG 1 -5.614 0.160 -0.820 0.00 0.00 -0.203 F ATOM 19 C LIG 1 -5.901 2.445 -0.290 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -5.348 3.704 -0.054 0.00 0.00 +0.032 A ATOM 21 I LIG 1 -6.582 5.312 0.399 0.00 0.00 -0.042 I ATOM 22 C LIG 1 -3.966 3.882 -0.122 0.00 0.00 +0.007 A ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 12 23 ATOM 23 C LIG 1 -2.178 0.260 1.855 0.00 0.00 +0.347 C ATOM 24 O LIG 1 -2.115 1.110 2.723 0.00 0.00 -0.245 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.099 -0.722 1.707 0.00 0.00 -0.441 OA ATOM 26 C LIG 1 -4.122 -0.750 2.708 0.00 0.00 +0.256 C ENDBRANCH 23 25 ENDBRANCH 12 23 TORSDOF 4 ENDMDL MODEL 5927 REMARK Name = DCSD006561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.905 -1.383 0.278 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.465 -0.163 0.825 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -2.738 -0.178 1.564 0.00 0.00 +0.135 C ATOM 4 C LIG 1 -0.715 1.237 0.640 0.00 0.00 +0.265 A ATOM 5 O LIG 1 -1.219 2.242 1.114 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 0.511 1.134 -0.093 0.00 0.00 +0.094 A ATOM 7 C LIG 1 0.947 -0.095 -0.569 0.00 0.00 +0.159 A ATOM 8 O LIG 1 2.138 0.106 -1.227 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 2.432 1.429 -1.159 0.00 0.00 +0.180 A ATOM 10 C LIG 1 1.459 2.109 -0.469 0.00 0.00 +0.049 A ATOM 11 C LIG 1 0.275 -1.345 -0.403 0.00 0.00 +0.142 A ENDROOT BRANCH 1 12 ATOM 12 N LIG 1 -1.616 -2.544 0.481 0.00 0.00 -0.194 N ATOM 13 H LIG 1 -2.543 -2.531 0.093 0.00 0.00 +0.000 HD BRANCH 12 15 ATOM 14 C LIG 1 -0.281 -3.577 2.184 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -1.203 -3.697 1.144 0.00 0.00 +0.083 A ATOM 16 C LIG 1 -1.692 -4.954 0.787 0.00 0.00 +0.074 A ATOM 17 CL LIG 1 -2.832 -5.147 -0.496 0.00 0.00 -0.081 Cl ATOM 18 C LIG 1 -1.260 -6.090 1.471 0.00 0.00 +0.024 A ATOM 19 C LIG 1 -0.338 -5.970 2.511 0.00 0.00 +0.059 A ATOM 20 CL LIG 1 0.198 -7.372 3.353 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.151 -4.713 2.868 0.00 0.00 +0.013 A ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 11 22 ATOM 22 C LIG 1 0.895 -2.548 -0.983 0.00 0.00 +0.347 C ATOM 23 O LIG 1 2.000 -2.948 -0.668 0.00 0.00 -0.245 OA BRANCH 22 24 ATOM 24 O LIG 1 0.033 -3.083 -1.881 0.00 0.00 -0.441 OA ATOM 25 C LIG 1 0.497 -4.269 -2.534 0.00 0.00 +0.256 C ENDBRANCH 22 24 ENDBRANCH 11 22 TORSDOF 4 ENDMDL MODEL 5928 REMARK Name = DCSD006562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.579 0.219 -0.612 0.00 0.00 +0.142 A ATOM 2 N LIG 1 -0.626 1.249 -0.964 0.00 0.00 -0.279 N ATOM 3 C LIG 1 -1.023 2.399 -1.793 0.00 0.00 +0.135 C ATOM 4 C LIG 1 0.886 1.160 -0.465 0.00 0.00 +0.280 A ATOM 5 O LIG 1 1.665 2.042 -0.788 0.00 0.00 -0.265 OA ATOM 6 C LIG 1 1.160 0.005 0.340 0.00 0.00 +0.144 A ATOM 7 N LIG 1 2.405 -0.245 0.872 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 2.345 -1.358 1.566 0.00 0.00 +0.135 A ATOM 9 S LIG 1 0.824 -2.144 1.615 0.00 0.00 -0.064 S ATOM 10 C LIG 1 0.157 -0.914 0.617 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -1.192 -0.830 0.161 0.00 0.00 +0.119 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 -2.164 -1.931 0.552 0.00 0.00 +0.391 C ATOM 13 O LIG 1 -2.221 -2.898 -0.254 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 -2.785 -1.731 1.631 0.00 0.00 -0.240 OA ENDBRANCH 11 12 BRANCH 1 15 ATOM 15 N LIG 1 -2.858 0.350 -1.101 0.00 0.00 -0.193 N ATOM 16 H LIG 1 -2.914 0.379 -2.104 0.00 0.00 +0.000 HD BRANCH 15 18 ATOM 17 C LIG 1 -4.045 1.023 0.889 0.00 0.00 +0.019 A ATOM 18 C LIG 1 -4.046 0.445 -0.381 0.00 0.00 +0.099 A ATOM 19 C LIG 1 -5.236 -0.036 -0.927 0.00 0.00 +0.156 A ATOM 20 F LIG 1 -5.249 -0.594 -2.146 0.00 0.00 -0.203 F ATOM 21 C LIG 1 -6.425 0.060 -0.203 0.00 0.00 +0.037 A ATOM 22 C LIG 1 -6.424 0.637 1.067 0.00 0.00 +0.032 A ATOM 23 I LIG 1 -8.194 0.781 2.145 0.00 0.00 -0.042 I ATOM 24 C LIG 1 -5.234 1.119 1.613 0.00 0.00 +0.007 A ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 5929 REMARK Name = DCSD006563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.696 0.720 -1.342 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.830 1.447 -0.090 0.00 0.00 -0.279 N ATOM 3 C LIG 1 -1.538 2.735 -0.032 0.00 0.00 +0.135 C ATOM 4 C LIG 1 -0.209 0.863 1.267 0.00 0.00 +0.283 A ATOM 5 O LIG 1 -0.340 1.497 2.301 0.00 0.00 -0.265 OA ATOM 6 C LIG 1 0.452 -0.387 1.082 0.00 0.00 +0.175 A ATOM 7 N LIG 1 1.078 -1.131 2.039 0.00 0.00 -0.207 NA ATOM 8 C LIG 1 1.508 -2.165 1.354 0.00 0.00 +0.206 A ATOM 9 O LIG 1 1.215 -2.156 0.024 0.00 0.00 -0.438 OA ATOM 10 C LIG 1 2.266 -3.330 1.837 0.00 0.00 +0.095 C ATOM 11 C LIG 1 0.516 -0.985 -0.164 0.00 0.00 +0.178 A ATOM 12 C LIG 1 -0.034 -0.471 -1.373 0.00 0.00 +0.143 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -1.260 1.292 -2.460 0.00 0.00 -0.193 N ATOM 14 H LIG 1 -0.892 2.198 -2.689 0.00 0.00 +0.000 HD BRANCH 13 16 ATOM 15 C LIG 1 -3.212 -0.096 -2.750 0.00 0.00 +0.019 A ATOM 16 C LIG 1 -2.254 0.767 -3.282 0.00 0.00 +0.099 A ATOM 17 C LIG 1 -2.293 1.103 -4.635 0.00 0.00 +0.156 A ATOM 18 F LIG 1 -1.378 1.932 -5.157 0.00 0.00 -0.203 F ATOM 19 C LIG 1 -3.290 0.576 -5.456 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -4.248 -0.287 -4.924 0.00 0.00 +0.032 A ATOM 21 I LIG 1 -5.733 -1.072 -6.147 0.00 0.00 -0.042 I ATOM 22 C LIG 1 -4.209 -0.623 -3.571 0.00 0.00 +0.007 A ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 12 23 ATOM 23 C LIG 1 0.139 -1.258 -2.605 0.00 0.00 +0.347 C ATOM 24 O LIG 1 -0.283 -2.393 -2.739 0.00 0.00 -0.245 OA BRANCH 23 25 ATOM 25 O LIG 1 0.820 -0.505 -3.502 0.00 0.00 -0.441 OA ATOM 26 C LIG 1 1.068 -1.138 -4.761 0.00 0.00 +0.256 C ENDBRANCH 23 25 ENDBRANCH 12 23 TORSDOF 4 ENDMDL MODEL 5930 REMARK Name = DCSD006564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.905 -1.383 0.278 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.465 -0.163 0.825 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -2.737 -0.182 1.564 0.00 0.00 +0.135 C ATOM 4 C LIG 1 -0.715 1.237 0.640 0.00 0.00 +0.265 A ATOM 5 O LIG 1 -1.219 2.241 1.115 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 0.511 1.134 -0.093 0.00 0.00 +0.094 A ATOM 7 C LIG 1 0.947 -0.095 -0.569 0.00 0.00 +0.159 A ATOM 8 O LIG 1 2.138 0.106 -1.227 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 2.432 1.429 -1.159 0.00 0.00 +0.180 A ATOM 10 C LIG 1 1.459 2.109 -0.469 0.00 0.00 +0.049 A ATOM 11 C LIG 1 0.275 -1.345 -0.403 0.00 0.00 +0.146 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 0.960 -2.551 -1.022 0.00 0.00 +0.393 C ATOM 13 O LIG 1 0.282 -3.155 -1.897 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 2.116 -2.789 -0.579 0.00 0.00 -0.240 OA ENDBRANCH 11 12 BRANCH 1 15 ATOM 15 N LIG 1 -1.602 -2.552 0.472 0.00 0.00 -0.194 N ATOM 16 H LIG 1 -2.529 -2.548 0.083 0.00 0.00 +0.000 HD BRANCH 15 18 ATOM 17 C LIG 1 -0.261 -3.583 2.172 0.00 0.00 +0.018 A ATOM 18 C LIG 1 -1.179 -3.705 1.129 0.00 0.00 +0.083 A ATOM 19 C LIG 1 -1.655 -4.965 0.763 0.00 0.00 +0.073 A ATOM 20 CL LIG 1 -2.792 -5.160 -0.523 0.00 0.00 -0.081 Cl ATOM 21 C LIG 1 -1.212 -6.101 1.439 0.00 0.00 +0.019 A ATOM 22 C LIG 1 -0.294 -5.979 2.482 0.00 0.00 +0.035 A ATOM 23 BR LIG 1 0.306 -7.518 3.401 0.00 0.00 -0.049 Br ATOM 24 C LIG 1 0.181 -4.720 2.849 0.00 0.00 +0.008 A ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 5931 REMARK Name = DCSD006565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.696 0.720 -1.342 0.00 0.00 +0.145 A ATOM 2 N LIG 1 -0.830 1.447 -0.090 0.00 0.00 -0.279 N ATOM 3 C LIG 1 -1.539 2.734 -0.036 0.00 0.00 +0.135 C ATOM 4 C LIG 1 -0.209 0.863 1.267 0.00 0.00 +0.283 A ATOM 5 O LIG 1 -0.340 1.498 2.301 0.00 0.00 -0.265 OA ATOM 6 C LIG 1 0.452 -0.387 1.082 0.00 0.00 +0.175 A ATOM 7 N LIG 1 1.078 -1.131 2.039 0.00 0.00 -0.207 NA ATOM 8 C LIG 1 1.508 -2.165 1.354 0.00 0.00 +0.206 A ATOM 9 O LIG 1 1.215 -2.156 0.024 0.00 0.00 -0.438 OA ATOM 10 C LIG 1 2.267 -3.330 1.836 0.00 0.00 +0.095 C ATOM 11 C LIG 1 0.516 -0.985 -0.164 0.00 0.00 +0.178 A ATOM 12 C LIG 1 -0.034 -0.471 -1.373 0.00 0.00 +0.147 A ENDROOT BRANCH 12 13 ATOM 13 C LIG 1 0.175 -1.326 -2.610 0.00 0.00 +0.394 C ATOM 14 O LIG 1 0.814 -0.765 -3.542 0.00 0.00 -0.240 OA ATOM 15 O LIG 1 -0.316 -2.486 -2.544 0.00 0.00 -0.240 OA ENDBRANCH 12 13 BRANCH 1 16 ATOM 16 N LIG 1 -1.253 1.278 -2.469 0.00 0.00 -0.193 N ATOM 17 H LIG 1 -0.886 2.183 -2.705 0.00 0.00 +0.000 HD BRANCH 16 19 ATOM 18 C LIG 1 -3.201 -0.117 -2.759 0.00 0.00 +0.019 A ATOM 19 C LIG 1 -2.241 0.743 -3.293 0.00 0.00 +0.099 A ATOM 20 C LIG 1 -2.271 1.065 -4.649 0.00 0.00 +0.156 A ATOM 21 F LIG 1 -1.353 1.891 -5.173 0.00 0.00 -0.203 F ATOM 22 C LIG 1 -3.261 0.528 -5.472 0.00 0.00 +0.037 A ATOM 23 C LIG 1 -4.221 -0.331 -4.939 0.00 0.00 +0.032 A ATOM 24 I LIG 1 -5.696 -1.131 -6.164 0.00 0.00 -0.042 I ATOM 25 C LIG 1 -4.191 -0.654 -3.582 0.00 0.00 +0.007 A ENDBRANCH 16 19 ENDBRANCH 1 16 TORSDOF 3 ENDMDL MODEL 5932 REMARK Name = DCSD006567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.905 -1.383 0.278 0.00 0.00 +0.145 A ATOM 2 N LIG 1 -1.465 -0.163 0.825 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -2.737 -0.182 1.564 0.00 0.00 +0.135 C ATOM 4 C LIG 1 -0.715 1.237 0.640 0.00 0.00 +0.265 A ATOM 5 O LIG 1 -1.219 2.241 1.115 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 0.511 1.134 -0.093 0.00 0.00 +0.094 A ATOM 7 C LIG 1 0.947 -0.095 -0.569 0.00 0.00 +0.159 A ATOM 8 O LIG 1 2.138 0.106 -1.227 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 2.432 1.429 -1.159 0.00 0.00 +0.180 A ATOM 10 C LIG 1 1.459 2.109 -0.469 0.00 0.00 +0.049 A ATOM 11 C LIG 1 0.275 -1.345 -0.403 0.00 0.00 +0.146 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 0.960 -2.551 -1.022 0.00 0.00 +0.393 C ATOM 13 O LIG 1 0.282 -3.155 -1.897 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 2.116 -2.789 -0.579 0.00 0.00 -0.240 OA ENDBRANCH 11 12 BRANCH 1 15 ATOM 15 N LIG 1 -1.602 -2.552 0.472 0.00 0.00 -0.193 N ATOM 16 H LIG 1 -2.529 -2.548 0.083 0.00 0.00 +0.000 HD BRANCH 15 18 ATOM 17 C LIG 1 -0.262 -3.613 2.176 0.00 0.00 +0.019 A ATOM 18 C LIG 1 -1.179 -3.705 1.129 0.00 0.00 +0.100 A ATOM 19 C LIG 1 -1.673 -4.951 0.743 0.00 0.00 +0.156 A ATOM 20 F LIG 1 -2.555 -5.052 -0.262 0.00 0.00 -0.203 F ATOM 21 C LIG 1 -1.250 -6.105 1.403 0.00 0.00 +0.037 A ATOM 22 C LIG 1 -0.333 -6.012 2.450 0.00 0.00 +0.028 A ATOM 23 C LIG 1 0.162 -4.766 2.836 0.00 0.00 +0.008 A BRANCH 22 24 ATOM 24 S LIG 1 0.208 -7.486 3.294 0.00 0.00 -0.113 S ATOM 25 C LIG 1 1.981 -7.391 2.961 0.00 0.00 +0.074 C ENDBRANCH 22 24 ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 5933 REMARK Name = DCSD006568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.905 -1.383 0.278 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.465 -0.163 0.825 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -2.737 -0.182 1.564 0.00 0.00 +0.135 C ATOM 4 C LIG 1 -0.715 1.237 0.640 0.00 0.00 +0.265 A ATOM 5 O LIG 1 -1.219 2.241 1.115 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 0.511 1.134 -0.093 0.00 0.00 +0.094 A ATOM 7 C LIG 1 0.947 -0.095 -0.569 0.00 0.00 +0.159 A ATOM 8 O LIG 1 2.138 0.106 -1.227 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 2.432 1.429 -1.159 0.00 0.00 +0.180 A ATOM 10 C LIG 1 1.459 2.109 -0.469 0.00 0.00 +0.049 A ATOM 11 C LIG 1 0.275 -1.345 -0.403 0.00 0.00 +0.146 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 0.960 -2.551 -1.022 0.00 0.00 +0.393 C ATOM 13 O LIG 1 0.282 -3.155 -1.897 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 2.116 -2.789 -0.579 0.00 0.00 -0.240 OA ENDBRANCH 11 12 BRANCH 1 15 ATOM 15 N LIG 1 -1.602 -2.552 0.472 0.00 0.00 -0.194 N ATOM 16 H LIG 1 -2.529 -2.548 0.083 0.00 0.00 +0.000 HD BRANCH 15 18 ATOM 17 C LIG 1 -0.261 -3.583 2.172 0.00 0.00 +0.018 A ATOM 18 C LIG 1 -1.179 -3.705 1.129 0.00 0.00 +0.083 A ATOM 19 C LIG 1 -1.654 -4.965 0.762 0.00 0.00 +0.074 A ATOM 20 CL LIG 1 -2.789 -5.161 -0.525 0.00 0.00 -0.081 Cl ATOM 21 C LIG 1 -1.212 -6.101 1.439 0.00 0.00 +0.024 A ATOM 22 C LIG 1 -0.294 -5.979 2.482 0.00 0.00 +0.059 A ATOM 23 CL LIG 1 0.254 -7.381 3.317 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 0.181 -4.720 2.849 0.00 0.00 +0.013 A ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 5934 REMARK Name = DCSD006570 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.662 -3.281 -0.810 0.00 0.00 +0.280 A ATOM 2 N LIG 1 5.413 -2.418 -1.799 0.00 0.00 -0.038 NA ATOM 3 O LIG 1 4.312 -1.703 -1.312 0.00 0.00 -0.331 OA ATOM 4 C LIG 1 4.036 -2.225 -0.088 0.00 0.00 +0.261 A ATOM 5 N LIG 1 4.834 -3.199 0.272 0.00 0.00 -0.172 NA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.057 A ATOM 7 C LIG 1 2.207 -0.588 0.018 0.00 0.00 +0.011 A ATOM 8 C LIG 1 1.130 -0.011 0.692 0.00 0.00 +0.075 A ATOM 9 C LIG 1 0.767 -0.478 1.956 0.00 0.00 +0.290 A ATOM 10 C LIG 1 1.481 -1.522 2.545 0.00 0.00 +0.075 A ATOM 11 C LIG 1 2.558 -2.098 1.871 0.00 0.00 +0.011 A BRANCH 9 12 ATOM 12 N LIG 1 -0.329 0.108 2.641 0.00 0.00 +0.081 N ATOM 13 O LIG 1 -0.958 1.046 2.094 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -0.639 -0.326 3.777 0.00 0.00 -0.576 OA ENDBRANCH 9 12 ENDBRANCH 4 6 BRANCH 1 15 ATOM 15 N LIG 1 6.652 -4.210 -0.800 0.00 0.00 -0.175 N ATOM 16 H LIG 1 6.714 -4.806 0.048 0.00 0.00 +0.000 HD BRANCH 15 21 ATOM 17 C LIG 1 8.811 -4.277 -3.850 0.00 0.00 +0.005 A ATOM 18 C LIG 1 9.698 -5.305 -3.530 0.00 0.00 +0.042 A ATOM 19 C LIG 1 9.582 -5.972 -2.310 0.00 0.00 +0.197 A ATOM 20 C LIG 1 8.578 -5.612 -1.411 0.00 0.00 +0.059 A ATOM 21 C LIG 1 7.691 -4.584 -1.731 0.00 0.00 +0.077 A ATOM 22 C LIG 1 7.808 -3.917 -2.951 0.00 0.00 +0.017 A BRANCH 19 23 ATOM 23 O LIG 1 10.447 -6.975 -1.998 0.00 0.00 -0.286 OA ATOM 24 H LIG 1 10.239 -7.338 -1.122 0.00 0.00 +0.000 HD ENDBRANCH 19 23 ENDBRANCH 15 21 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 5935 REMARK Name = DCSD006571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.704 -2.838 -1.714 0.00 0.00 +0.183 A ATOM 2 S LIG 1 4.381 -1.746 -1.699 0.00 0.00 -0.050 S ATOM 3 C LIG 1 4.035 -2.225 -0.089 0.00 0.00 +0.046 A ATOM 4 C LIG 1 4.949 -3.175 0.317 0.00 0.00 +0.067 A ATOM 5 C LIG 1 4.992 -3.837 1.638 0.00 0.00 +0.053 C ATOM 6 N LIG 1 5.906 -3.528 -0.614 0.00 0.00 -0.227 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 8 C LIG 1 1.880 -2.434 1.073 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.802 -1.859 1.746 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.301 -2.740 2.234 0.00 0.00 +0.031 C ATOM 11 C LIG 1 0.765 -0.481 1.954 0.00 0.00 -0.026 A ATOM 12 C LIG 1 -0.378 0.158 2.672 0.00 0.00 +0.031 C ATOM 13 C LIG 1 1.806 0.323 1.490 0.00 0.00 -0.004 A ATOM 14 C LIG 1 2.884 -0.252 0.817 0.00 0.00 +0.000 A ENDBRANCH 3 7 BRANCH 1 15 ATOM 15 N LIG 1 6.468 -2.942 -2.834 0.00 0.00 -0.189 N ATOM 16 H LIG 1 6.195 -2.338 -3.632 0.00 0.00 +0.000 HD BRANCH 15 19 ATOM 17 C LIG 1 9.303 -4.362 -4.810 0.00 0.00 +0.001 A ATOM 18 C LIG 1 8.188 -3.601 -4.462 0.00 0.00 +0.017 A ATOM 19 C LIG 1 7.622 -3.731 -3.194 0.00 0.00 +0.073 A ATOM 20 C LIG 1 8.172 -4.622 -2.273 0.00 0.00 +0.020 A ATOM 21 C LIG 1 9.287 -5.384 -2.620 0.00 0.00 +0.073 A ATOM 22 C LIG 1 9.853 -5.254 -3.889 0.00 0.00 +0.004 A BRANCH 21 23 ATOM 23 C LIG 1 9.875 -6.338 -1.637 0.00 0.00 +0.419 C ATOM 24 F LIG 1 8.989 -7.298 -1.242 0.00 0.00 -0.166 F ATOM 25 F LIG 1 10.305 -5.741 -0.485 0.00 0.00 -0.166 F ATOM 26 F LIG 1 10.962 -7.016 -2.112 0.00 0.00 -0.166 F ENDBRANCH 21 23 ENDBRANCH 15 19 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 5936 REMARK Name = DCSD006572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.073 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.020 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.073 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.004 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.419 C ATOM 8 F LIG 1 -0.009 1.140 3.510 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -1.077 -0.753 3.458 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -1.327 0.674 1.843 0.00 0.00 -0.166 F ENDBRANCH 5 7 BRANCH 3 11 ATOM 11 N LIG 1 3.925 -2.253 2.731 0.00 0.00 -0.189 N ATOM 12 H LIG 1 4.659 -2.640 2.144 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 4.153 -2.423 4.110 0.00 0.00 +0.183 A ATOM 14 S LIG 1 5.577 -3.225 4.633 0.00 0.00 -0.050 S ATOM 15 C LIG 1 5.078 -2.998 6.259 0.00 0.00 +0.053 A ATOM 16 C LIG 1 3.870 -2.333 6.283 0.00 0.00 +0.068 A ATOM 17 C LIG 1 3.117 -1.958 7.496 0.00 0.00 +0.053 C ATOM 18 N LIG 1 3.339 -2.002 5.052 0.00 0.00 -0.227 NA ENDBRANCH 11 13 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 5937 REMARK Name = DCSD006573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.705 -2.837 -1.714 0.00 0.00 +0.183 A ATOM 2 S LIG 1 4.381 -1.746 -1.699 0.00 0.00 -0.050 S ATOM 3 C LIG 1 4.036 -2.224 -0.089 0.00 0.00 +0.046 A ATOM 4 C LIG 1 4.950 -3.174 0.318 0.00 0.00 +0.067 A ATOM 5 C LIG 1 4.993 -3.835 1.639 0.00 0.00 +0.053 C ATOM 6 N LIG 1 5.908 -3.527 -0.613 0.00 0.00 -0.227 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 8 C LIG 1 1.881 -2.435 1.073 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.802 -1.861 1.746 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -0.299 -2.745 2.233 0.00 0.00 +0.031 C ATOM 11 C LIG 1 0.764 -0.483 1.955 0.00 0.00 +0.076 A ATOM 12 C LIG 1 1.805 0.322 1.490 0.00 0.00 +0.006 A ATOM 13 C LIG 1 2.883 -0.252 0.817 0.00 0.00 +0.001 A BRANCH 11 14 ATOM 14 C LIG 1 -0.365 0.146 2.663 0.00 0.00 +0.387 C ATOM 15 O LIG 1 -0.298 0.276 3.941 0.00 0.00 -0.241 OA ATOM 16 O LIG 1 -1.379 0.543 1.978 0.00 0.00 -0.241 OA ENDBRANCH 11 14 ENDBRANCH 3 7 BRANCH 1 17 ATOM 17 N LIG 1 6.470 -2.941 -2.833 0.00 0.00 -0.189 N ATOM 18 H LIG 1 6.196 -2.337 -3.631 0.00 0.00 +0.000 HD BRANCH 17 21 ATOM 19 C LIG 1 9.306 -4.360 -4.808 0.00 0.00 +0.001 A ATOM 20 C LIG 1 8.190 -3.599 -4.461 0.00 0.00 +0.017 A ATOM 21 C LIG 1 7.624 -3.729 -3.193 0.00 0.00 +0.073 A ATOM 22 C LIG 1 8.175 -4.620 -2.271 0.00 0.00 +0.020 A ATOM 23 C LIG 1 9.291 -5.381 -2.618 0.00 0.00 +0.073 A ATOM 24 C LIG 1 9.857 -5.251 -3.887 0.00 0.00 +0.004 A BRANCH 23 25 ATOM 25 C LIG 1 9.879 -6.334 -1.634 0.00 0.00 +0.419 C ATOM 26 F LIG 1 8.994 -7.295 -1.239 0.00 0.00 -0.166 F ATOM 27 F LIG 1 10.308 -5.736 -0.483 0.00 0.00 -0.166 F ATOM 28 F LIG 1 10.966 -7.011 -2.110 0.00 0.00 -0.166 F ENDBRANCH 23 25 ENDBRANCH 17 21 ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 5938 REMARK Name = DCSD006574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.716 1.391 0.312 0.00 0.00 -0.175 N ATOM 2 H LIG 1 -0.220 1.739 1.129 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.273 0.157 -0.190 0.00 0.00 +0.269 C ATOM 4 O LIG 1 -0.779 -0.394 -1.178 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.060 A ATOM 6 C LIG 1 0.957 -0.190 1.921 0.00 0.00 +0.034 A ATOM 7 C LIG 1 1.993 -0.784 2.641 0.00 0.00 +0.142 A ATOM 8 F LIG 1 2.137 -0.522 3.947 0.00 0.00 -0.204 F ATOM 9 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.059 A ATOM 10 C LIG 1 2.728 -1.925 0.643 0.00 0.00 +0.142 A ATOM 11 F LIG 1 3.579 -2.759 0.029 0.00 0.00 -0.204 F ATOM 12 C LIG 1 1.692 -1.331 -0.078 0.00 0.00 +0.034 A ENDBRANCH 3 5 BRANCH 1 14 ATOM 13 C LIG 1 -2.502 1.821 -1.288 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -1.764 2.214 -0.171 0.00 0.00 +0.074 A ATOM 15 C LIG 1 -2.056 3.418 0.469 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -3.087 4.229 -0.007 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -3.825 3.835 -1.123 0.00 0.00 +0.058 A ATOM 18 CL LIG 1 -5.097 4.835 -1.710 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 -3.533 2.631 -1.763 0.00 0.00 +0.013 A ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 5939 REMARK Name = DCSD006575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.139 -2.933 5.633 0.00 0.00 +0.139 A ATOM 2 C LIG 1 1.875 -2.418 6.902 0.00 0.00 +0.039 A ATOM 3 C LIG 1 1.377 -3.252 7.904 0.00 0.00 +0.051 A ATOM 4 C LIG 1 1.105 -2.669 9.253 0.00 0.00 +0.038 C ATOM 5 C LIG 1 1.143 -4.601 7.636 0.00 0.00 +0.286 A ATOM 6 C LIG 1 1.407 -5.116 6.367 0.00 0.00 +0.078 A ATOM 7 C LIG 1 1.905 -4.282 5.365 0.00 0.00 +0.043 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 0.635 -5.469 8.641 0.00 0.00 +0.081 N ATOM 9 O LIG 1 -0.607 -5.599 8.757 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 1.443 -6.079 9.380 0.00 0.00 -0.576 OA ENDBRANCH 5 8 BRANCH 1 11 ATOM 11 O LIG 1 2.628 -2.114 4.650 0.00 0.00 -0.471 OA BRANCH 11 12 ATOM 12 C LIG 1 2.873 -2.711 3.382 0.00 0.00 +0.232 C BRANCH 12 16 ATOM 13 C LIG 1 4.500 0.222 0.721 0.00 0.00 +0.000 A ATOM 14 C LIG 1 5.351 -0.553 1.510 0.00 0.00 -0.000 A ATOM 15 C LIG 1 4.820 -1.509 2.377 0.00 0.00 -0.001 A ATOM 16 C LIG 1 3.439 -1.689 2.455 0.00 0.00 +0.021 A ATOM 17 C LIG 1 2.589 -0.914 1.666 0.00 0.00 -0.001 A ATOM 18 C LIG 1 3.119 0.041 0.799 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 4 ENDMDL MODEL 5940 REMARK Name = DCSD006576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.983 -2.284 2.713 0.00 0.00 +0.270 C ATOM 2 O LIG 1 5.006 -2.653 2.123 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 3.807 -2.398 4.099 0.00 0.00 -0.175 N ATOM 4 H LIG 1 2.920 -2.058 4.463 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 1.459 0.283 1.724 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.511 -0.360 2.377 0.00 0.00 +0.005 A ATOM 7 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.066 A ATOM 8 C LIG 1 2.194 -2.301 0.975 0.00 0.00 +0.062 A ATOM 9 CL LIG 1 2.618 -3.901 0.480 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 1.143 -1.658 0.322 0.00 0.00 +0.011 A ATOM 11 C LIG 1 0.775 -0.366 0.696 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 C LIG 1 4.706 -2.928 5.059 0.00 0.00 +0.074 A ATOM 13 C LIG 1 4.349 -2.958 6.407 0.00 0.00 +0.018 A ATOM 14 C LIG 1 5.233 -3.479 7.351 0.00 0.00 +0.013 A ATOM 15 C LIG 1 6.475 -3.970 6.947 0.00 0.00 +0.058 A ATOM 16 CL LIG 1 7.567 -4.613 8.112 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 6.832 -3.940 5.599 0.00 0.00 +0.013 A ATOM 18 C LIG 1 5.947 -3.419 4.655 0.00 0.00 +0.018 A ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 5941 REMARK Name = DCSD006577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.270 -3.189 -1.346 0.00 0.00 +0.265 C ATOM 2 O LIG 1 -0.711 -3.770 -1.804 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 0.623 -1.876 -1.664 0.00 0.00 -0.202 N ATOM 4 H LIG 1 1.424 -1.453 -1.184 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 2.482 -3.534 -0.245 0.00 0.00 +0.005 A ATOM 6 C LIG 1 1.140 -3.895 -0.371 0.00 0.00 +0.061 A ATOM 7 C LIG 1 0.617 -4.918 0.419 0.00 0.00 +0.080 A ATOM 8 C LIG 1 1.434 -5.580 1.335 0.00 0.00 +0.296 A ATOM 9 C LIG 1 2.776 -5.219 1.461 0.00 0.00 +0.104 A ATOM 10 BR LIG 1 3.940 -6.082 2.689 0.00 0.00 -0.043 Br ATOM 11 C LIG 1 3.299 -4.196 0.671 0.00 0.00 +0.013 A BRANCH 8 12 ATOM 12 N LIG 1 0.860 -6.619 2.121 0.00 0.00 +0.081 N ATOM 13 O LIG 1 0.346 -6.327 3.226 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 0.885 -7.793 1.684 0.00 0.00 -0.576 OA ENDBRANCH 8 12 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 -0.126 -1.064 -2.563 0.00 0.00 +0.116 C BRANCH 15 16 ATOM 16 C LIG 1 -1.193 -0.289 -1.793 0.00 0.00 +0.025 C ATOM 17 C LIG 1 -2.053 0.552 -2.749 0.00 0.00 +0.023 C ATOM 18 C LIG 1 -3.078 1.384 -1.982 0.00 0.00 +0.097 C ATOM 19 N LIG 1 -2.430 2.189 -0.948 0.00 0.00 -0.246 N ATOM 20 C LIG 1 -1.604 1.441 0.005 0.00 0.00 +0.097 C ATOM 21 C LIG 1 -2.651 3.568 -0.880 0.00 0.00 +0.405 C ATOM 22 O LIG 1 -3.343 4.199 -1.677 0.00 0.00 -0.226 OA ATOM 23 C LIG 1 -0.552 0.610 -0.725 0.00 0.00 +0.023 C BRANCH 21 24 ATOM 24 O LIG 1 -2.012 4.154 0.180 0.00 0.00 -0.442 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.189 5.568 0.321 0.00 0.00 +0.138 C ATOM 26 C LIG 1 -1.647 6.254 -0.932 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -1.406 6.009 1.556 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -3.679 5.856 0.498 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 15 16 ENDBRANCH 3 15 TORSDOF 6 ENDMDL MODEL 5942 REMARK Name = DCSD006578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.141 -3.210 -3.282 0.00 0.00 +0.265 C ATOM 2 O LIG 1 -1.000 -3.774 -2.200 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -0.744 -1.896 -3.540 0.00 0.00 -0.202 N ATOM 4 H LIG 1 -0.844 -1.530 -4.491 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -1.660 -5.346 -4.462 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.748 -3.955 -4.415 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -2.407 -3.263 -5.432 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -2.977 -3.963 -6.495 0.00 0.00 +0.068 A ATOM 9 C LIG 1 -2.889 -5.354 -6.542 0.00 0.00 -0.018 A ATOM 10 C LIG 1 -3.493 -6.125 -7.670 0.00 0.00 +0.031 C ATOM 11 C LIG 1 -2.230 -6.046 -5.525 0.00 0.00 -0.004 A BRANCH 8 12 ATOM 12 C LIG 1 -3.679 -3.201 -7.571 0.00 0.00 +0.418 C ATOM 13 F LIG 1 -4.992 -3.554 -7.690 0.00 0.00 -0.166 F ATOM 14 F LIG 1 -3.136 -3.383 -8.810 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -3.677 -1.851 -7.374 0.00 0.00 -0.166 F ENDBRANCH 8 12 ENDBRANCH 1 6 BRANCH 3 16 ATOM 16 C LIG 1 -0.126 -1.064 -2.563 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 -1.193 -0.289 -1.793 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -2.053 0.552 -2.749 0.00 0.00 +0.023 C ATOM 19 C LIG 1 -3.078 1.384 -1.982 0.00 0.00 +0.097 C ATOM 20 N LIG 1 -2.430 2.189 -0.948 0.00 0.00 -0.246 N ATOM 21 C LIG 1 -1.604 1.441 0.005 0.00 0.00 +0.097 C ATOM 22 C LIG 1 -2.651 3.568 -0.880 0.00 0.00 +0.405 C ATOM 23 O LIG 1 -3.343 4.199 -1.677 0.00 0.00 -0.226 OA ATOM 24 C LIG 1 -0.552 0.610 -0.725 0.00 0.00 +0.023 C BRANCH 22 25 ATOM 25 O LIG 1 -2.012 4.154 0.180 0.00 0.00 -0.442 OA BRANCH 25 26 ATOM 26 C LIG 1 -2.189 5.568 0.321 0.00 0.00 +0.138 C ATOM 27 C LIG 1 -1.647 6.254 -0.932 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -1.406 6.009 1.556 0.00 0.00 +0.044 C ATOM 29 C LIG 1 -3.679 5.856 0.498 0.00 0.00 +0.044 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 6 ENDMDL MODEL 5943 REMARK Name = DCSD006579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.198 1.160 -0.434 0.00 0.00 +0.023 C ATOM 2 C LIG 1 -1.157 1.112 1.038 0.00 0.00 +0.156 C ATOM 3 N LIG 1 -0.665 0.067 1.647 0.00 0.00 -0.243 NA ATOM 4 C LIG 1 -0.477 -0.864 0.530 0.00 0.00 +0.055 C ATOM 5 C LIG 1 0.924 -1.423 0.252 0.00 0.00 +0.040 C ATOM 6 C LIG 1 0.718 -1.854 -1.217 0.00 0.00 +0.010 C ATOM 7 C LIG 1 0.385 -0.435 -1.710 0.00 0.00 +0.024 C ATOM 8 C LIG 1 1.683 0.290 -1.309 0.00 0.00 +0.005 C ATOM 9 C LIG 1 2.004 -0.326 0.078 0.00 0.00 +0.006 C ATOM 10 C LIG 1 -0.642 -0.022 -0.690 0.00 0.00 -0.007 C ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -1.576 2.295 1.816 0.00 0.00 +0.359 C ATOM 12 O LIG 1 -2.720 2.480 2.181 0.00 0.00 -0.243 OA BRANCH 11 13 ATOM 13 O LIG 1 -0.488 3.074 2.021 0.00 0.00 -0.444 OA BRANCH 13 14 ATOM 14 C LIG 1 -0.735 4.269 2.768 0.00 0.00 +0.209 C ATOM 15 C LIG 1 0.564 5.034 2.918 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 5944 REMARK Name = DCSD006580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.362 1.009 0.244 0.00 0.00 +0.019 C ATOM 2 C LIG 1 0.115 1.462 -0.443 0.00 0.00 -0.009 C ATOM 3 C LIG 1 -1.002 2.218 0.266 0.00 0.00 +0.028 C ATOM 4 C LIG 1 -2.317 1.679 -0.397 0.00 0.00 +0.010 C ATOM 5 C LIG 1 -2.606 2.424 -1.711 0.00 0.00 +0.001 C ATOM 6 C LIG 1 -3.505 1.861 0.553 0.00 0.00 +0.001 C ATOM 7 C LIG 1 -2.054 0.167 -0.681 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -0.588 0.149 -0.518 0.00 0.00 +0.033 C ATOM 9 N LIG 1 0.142 -0.857 -0.199 0.00 0.00 -0.326 N ATOM 10 C LIG 1 -0.129 -2.289 -0.048 0.00 0.00 +0.129 C ATOM 11 C LIG 1 1.173 -3.054 -0.237 0.00 0.00 +0.140 C ATOM 12 N LIG 1 2.234 -2.537 0.615 0.00 0.00 -0.198 N ATOM 13 H LIG 1 2.858 -3.198 1.068 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 2.430 -1.185 0.835 0.00 0.00 +0.281 C ATOM 15 O LIG 1 3.394 -0.716 1.433 0.00 0.00 -0.267 OA ATOM 16 C LIG 1 1.352 -0.330 0.287 0.00 0.00 +0.115 C ENDROOT TORSDOF 0 ENDMDL MODEL 5945 REMARK Name = DCSD006581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.333 -0.058 0.709 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -0.009 -0.600 1.125 0.00 0.00 +0.276 C ATOM 3 O LIG 1 -0.207 -1.319 2.096 0.00 0.00 -0.266 OA ATOM 4 N LIG 1 -1.294 -0.238 0.264 0.00 0.00 -0.291 N ATOM 5 C LIG 1 -2.587 -0.753 0.741 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.121 0.472 -0.794 0.00 0.00 +0.085 C ATOM 7 C LIG 1 0.178 0.980 -1.271 0.00 0.00 +0.053 C ATOM 8 BR LIG 1 0.185 1.970 -2.846 0.00 0.00 -0.047 Br ATOM 9 C LIG 1 1.287 0.721 -0.565 0.00 0.00 +0.030 C ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 1.811 0.799 1.769 0.00 0.00 -0.189 N ATOM 11 H LIG 1 1.129 1.200 2.403 0.00 0.00 +0.000 HD BRANCH 10 13 ATOM 12 C LIG 1 3.459 1.940 3.020 0.00 0.00 +0.057 A ATOM 13 C LIG 1 3.148 1.105 1.966 0.00 0.00 +0.155 A ATOM 14 N LIG 1 4.067 0.579 1.130 0.00 0.00 -0.207 NA ATOM 15 C LIG 1 5.341 0.928 1.394 0.00 0.00 +0.200 A ATOM 16 N LIG 1 5.771 1.730 2.386 0.00 0.00 -0.222 NA ATOM 17 C LIG 1 4.800 2.221 3.184 0.00 0.00 +0.104 A ENDBRANCH 10 13 ENDBRANCH 1 10 TORSDOF 2 ENDMDL MODEL 5946 REMARK Name = DCSD006582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.569 0.143 -2.154 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -0.680 -0.188 -2.709 0.00 0.00 +0.190 A ATOM 3 N LIG 1 -1.538 -0.465 -1.657 0.00 0.00 -0.151 N ATOM 4 H LIG 1 -2.514 -0.728 -1.705 0.00 0.00 +0.000 HD ATOM 5 N LIG 1 -0.847 -0.320 -0.403 0.00 0.00 -0.251 N ATOM 6 C LIG 1 -1.401 -0.432 0.915 0.00 0.00 +0.144 C ATOM 7 C LIG 1 -0.299 -0.429 1.973 0.00 0.00 +0.099 C ATOM 8 N LIG 1 0.699 0.602 1.641 0.00 0.00 -0.265 NA ATOM 9 C LIG 1 1.663 0.750 2.731 0.00 0.00 +0.090 C ATOM 10 C LIG 1 1.398 0.276 0.383 0.00 0.00 +0.118 C ATOM 11 C LIG 1 0.435 0.062 -0.720 0.00 0.00 +0.075 A ENDROOT BRANCH 2 12 ATOM 12 N LIG 1 -1.117 -0.267 -3.981 0.00 0.00 -0.105 N ATOM 13 H LIG 1 -2.098 -0.486 -4.213 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -0.518 -0.022 -4.785 0.00 0.00 +0.000 HD ENDBRANCH 2 12 TORSDOF 1 ENDMDL MODEL 5947 REMARK Name = DCSD006583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.692 -0.118 2.741 0.00 0.00 +0.019 A ATOM 2 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.068 A ATOM 3 C LIG 1 0.601 -1.226 2.498 0.00 0.00 +0.115 A ATOM 4 N LIG 1 0.364 -1.219 3.828 0.00 0.00 -0.225 NA ATOM 5 C LIG 1 1.313 -0.651 4.605 0.00 0.00 +0.170 A ATOM 6 C LIG 1 2.483 -0.092 4.115 0.00 0.00 +0.039 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.303 N ATOM 8 C LIG 1 3.097 -1.444 0.003 0.00 0.00 +0.108 C ATOM 9 C LIG 1 3.427 -0.967 -1.413 0.00 0.00 +0.094 C ATOM 10 N LIG 1 2.257 -1.080 -2.293 0.00 0.00 -0.269 NA ATOM 11 C LIG 1 2.599 -0.674 -3.656 0.00 0.00 +0.090 C ATOM 12 C LIG 1 1.159 -0.257 -1.770 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.754 -0.709 -0.365 0.00 0.00 +0.108 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.117 -0.617 6.008 0.00 0.00 -0.107 N ATOM 15 H LIG 1 0.306 -1.054 6.390 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 1.837 -0.242 6.586 0.00 0.00 +0.000 HD ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 5948 REMARK Name = DCSD006584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.966 3.143 0.109 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -2.114 2.247 0.402 0.00 0.00 +0.103 C ATOM 3 C LIG 1 -1.695 0.919 1.044 0.00 0.00 +0.049 C ATOM 4 C LIG 1 -0.559 0.338 0.289 0.00 0.00 -0.014 A ATOM 5 C LIG 1 0.321 1.161 -0.394 0.00 0.00 +0.079 A ATOM 6 S LIG 1 1.577 0.287 -1.176 0.00 0.00 -0.087 S ATOM 7 C LIG 1 0.941 -1.155 -0.615 0.00 0.00 +0.003 A ATOM 8 C LIG 1 1.386 -2.558 -0.793 0.00 0.00 +0.033 C ATOM 9 C LIG 1 0.500 -3.306 0.282 0.00 0.00 +0.009 C ATOM 10 C LIG 1 1.331 -3.571 1.550 0.00 0.00 +0.001 C ATOM 11 C LIG 1 -0.024 -4.635 -0.269 0.00 0.00 +0.001 C ATOM 12 C LIG 1 -0.695 -2.324 0.621 0.00 0.00 +0.027 C ATOM 13 C LIG 1 -0.185 -1.013 0.149 0.00 0.00 -0.024 A ATOM 14 C LIG 1 0.231 2.611 -0.455 0.00 0.00 +0.258 C ATOM 15 O LIG 1 1.115 3.292 -0.975 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 21 ATOM 16 C LIG 1 -2.463 6.529 -0.314 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -1.593 7.314 0.443 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -0.509 6.725 1.094 0.00 0.00 +0.035 A ATOM 19 BR LIG 1 0.643 7.839 2.109 0.00 0.00 -0.049 Br ATOM 20 C LIG 1 -0.295 5.351 0.989 0.00 0.00 +0.041 A ATOM 21 C LIG 1 -1.165 4.565 0.233 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -2.249 5.155 -0.419 0.00 0.00 +0.015 A BRANCH 20 23 ATOM 23 C LIG 1 0.863 4.701 1.682 0.00 0.00 +0.237 C BRANCH 23 24 ATOM 24 O LIG 1 2.057 5.000 0.973 0.00 0.00 -0.443 OA BRANCH 24 25 ATOM 25 C LIG 1 3.207 4.470 1.491 0.00 0.00 +0.318 C ATOM 26 O LIG 1 3.290 3.775 2.495 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 4.379 4.865 0.645 0.00 0.00 +0.121 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 21 TORSDOF 4 ENDMDL MODEL 5949 REMARK Name = DCSD006585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.012 -2.546 -1.598 0.00 0.00 -0.252 N ATOM 2 C LIG 1 -1.463 -1.313 -2.275 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.525 -0.139 -2.021 0.00 0.00 +0.128 C ATOM 4 N LIG 1 -0.377 0.034 -0.582 0.00 0.00 -0.326 N ATOM 5 C LIG 1 -0.074 1.036 0.161 0.00 0.00 +0.033 C ATOM 6 C LIG 1 0.045 0.706 1.609 0.00 0.00 -0.009 C ATOM 7 C LIG 1 1.335 1.479 1.856 0.00 0.00 +0.028 C ATOM 8 C LIG 1 1.174 2.787 1.007 0.00 0.00 +0.010 C ATOM 9 C LIG 1 0.361 3.838 1.782 0.00 0.00 +0.001 C ATOM 10 C LIG 1 2.548 3.371 0.663 0.00 0.00 +0.001 C ATOM 11 C LIG 1 -0.011 -0.782 1.500 0.00 0.00 +0.019 C ATOM 12 C LIG 1 0.408 2.357 -0.283 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -0.328 -1.102 0.237 0.00 0.00 +0.114 C ATOM 14 C LIG 1 -0.536 -2.482 -0.272 0.00 0.00 +0.269 C ATOM 15 O LIG 1 -0.322 -3.434 0.477 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 23 ATOM 16 C LIG 1 -2.503 -4.127 -2.714 0.00 0.00 +0.044 A ATOM 17 C LIG 1 -2.732 -5.343 -3.358 0.00 0.00 +0.142 A ATOM 18 F LIG 1 -3.962 -5.649 -3.794 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -1.681 -6.240 -3.549 0.00 0.00 +0.036 A ATOM 20 C LIG 1 -0.401 -5.922 -3.095 0.00 0.00 +0.037 A ATOM 21 BR LIG 1 0.992 -7.178 -3.380 0.00 0.00 -0.049 Br ATOM 22 C LIG 1 -0.172 -4.706 -2.451 0.00 0.00 +0.041 A ATOM 23 C LIG 1 -1.223 -3.808 -2.261 0.00 0.00 +0.056 A BRANCH 22 24 ATOM 24 C LIG 1 1.196 -4.347 -1.958 0.00 0.00 +0.237 C BRANCH 24 25 ATOM 25 O LIG 1 1.476 -5.091 -0.780 0.00 0.00 -0.443 OA BRANCH 25 26 ATOM 26 C LIG 1 2.700 -4.867 -0.211 0.00 0.00 +0.318 C ATOM 27 O LIG 1 3.555 -4.096 -0.623 0.00 0.00 -0.250 OA ATOM 28 C LIG 1 2.855 -5.714 1.016 0.00 0.00 +0.121 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 1 23 TORSDOF 4 ENDMDL MODEL 5950 REMARK Name = DCSD006586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.477 0.482 0.216 0.00 0.00 +0.044 C ATOM 2 C LIG 1 1.180 -0.803 -0.470 0.00 0.00 +0.094 C ATOM 3 BR LIG 1 1.622 -0.615 -2.352 0.00 0.00 -0.044 Br ATOM 4 C LIG 1 -0.277 -1.158 -0.411 0.00 0.00 +0.283 C ATOM 5 O LIG 1 -0.784 -2.166 -0.881 0.00 0.00 -0.265 OA ATOM 6 N LIG 1 -1.269 -0.161 0.304 0.00 0.00 -0.213 N ATOM 7 N LIG 1 -0.804 0.957 0.857 0.00 0.00 -0.155 NA ATOM 8 C LIG 1 -2.695 -0.483 0.349 0.00 0.00 +0.157 C ATOM 9 C LIG 1 0.536 1.235 0.805 0.00 0.00 +0.159 C ATOM 10 CL LIG 1 1.014 2.712 1.585 0.00 0.00 -0.059 Cl ENDROOT TORSDOF 0 ENDMDL MODEL 5951 REMARK Name = DCSD006587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.053 -1.094 0.381 0.00 0.00 +0.056 C ATOM 2 C LIG 1 -0.276 -1.488 -0.177 0.00 0.00 +0.149 C ATOM 3 C LIG 1 -1.149 -0.282 -0.412 0.00 0.00 +0.293 C ATOM 4 O LIG 1 -2.255 -0.299 -0.933 0.00 0.00 -0.264 OA ATOM 5 N LIG 1 -0.637 1.137 0.053 0.00 0.00 -0.213 N ATOM 6 N LIG 1 0.578 1.266 0.580 0.00 0.00 -0.155 NA ATOM 7 C LIG 1 -1.509 2.300 -0.113 0.00 0.00 +0.157 C ATOM 8 C LIG 1 1.380 0.165 0.710 0.00 0.00 +0.160 C ATOM 9 CL LIG 1 2.958 0.475 1.368 0.00 0.00 -0.059 Cl ENDROOT BRANCH 2 10 ATOM 10 N LIG 1 -0.144 -2.201 -1.443 0.00 0.00 -0.123 NA ATOM 11 H LIG 1 0.624 -2.829 -1.552 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -0.921 -2.197 -2.069 0.00 0.00 +0.000 HD ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 5952 REMARK Name = DCSD006588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.831 -0.730 2.100 0.00 0.00 +0.000 C ATOM 2 C LIG 1 2.946 -0.777 3.602 0.00 0.00 +0.000 C ATOM 3 O LIG 1 2.007 -0.733 4.384 0.00 0.00 +0.000 OA ATOM 4 N LIG 1 4.377 -0.896 4.258 0.00 0.00 +0.000 N ATOM 5 N LIG 1 5.464 -0.883 3.490 0.00 0.00 +0.000 NA ATOM 6 C LIG 1 5.332 -0.760 2.134 0.00 0.00 +0.000 C ATOM 7 CL LIG 1 6.827 -0.709 1.250 0.00 0.00 +0.000 Cl ATOM 8 C LIG 1 4.178 -0.681 1.455 0.00 0.00 +0.000 C ENDROOT BRANCH 1 9 ATOM 9 N LIG 1 2.096 0.444 1.742 0.00 0.00 +0.500 N ATOM 10 H LIG 1 2.520 1.312 1.541 0.00 0.00 +0.000 HD BRANCH 9 12 ATOM 11 C LIG 1 0.018 1.670 1.280 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.722 0.405 1.661 0.00 0.00 +0.000 C ATOM 13 N LIG 1 0.096 -0.719 1.915 0.00 0.00 +0.500 NA ATOM 14 N LIG 1 -1.252 -0.721 1.760 0.00 0.00 +0.000 N ATOM 15 C LIG 1 -1.944 -1.935 2.175 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -2.030 0.500 1.981 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -1.302 1.705 1.481 0.00 0.00 +0.000 C BRANCH 16 18 ATOM 18 C LIG 1 -2.253 0.717 3.446 0.00 0.00 +0.000 C ATOM 19 O LIG 1 -3.357 0.800 3.966 0.00 0.00 +0.000 OA BRANCH 18 20 ATOM 20 O LIG 1 -1.050 0.802 4.082 0.00 0.00 +0.000 OA ATOM 21 C LIG 1 -1.115 1.010 5.497 0.00 0.00 +0.000 C ENDBRANCH 18 20 ENDBRANCH 16 18 ENDBRANCH 9 12 ENDBRANCH 1 9 BRANCH 4 22 ATOM 22 C LIG 1 4.489 -1.006 5.712 0.00 0.00 +0.000 C BRANCH 22 23 ATOM 23 O LIG 1 3.884 -2.153 6.304 0.00 0.00 +0.000 OA BRANCH 23 24 ATOM 24 C LIG 1 4.053 -2.166 7.716 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 C LIG 1 3.392 -3.408 8.307 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 SI LIG 1 1.538 -3.548 8.068 0.00 0.00 +0.000 Si ATOM 27 C LIG 1 0.758 -1.848 8.206 0.00 0.00 +0.000 C ATOM 28 C LIG 1 0.819 -4.673 9.385 0.00 0.00 +0.000 C ATOM 29 C LIG 1 1.179 -4.263 6.372 0.00 0.00 +0.000 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 9 ENDMDL MODEL 5953 REMARK Name = DCSD006589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.759 1.404 -2.888 0.00 0.00 -0.188 N ATOM 2 H LIG 1 -1.145 1.768 -3.572 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 0.310 0.771 -1.665 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.177 0.827 -1.788 0.00 0.00 +0.173 A ATOM 5 N LIG 1 -1.882 0.308 -0.798 0.00 0.00 -0.153 NA ATOM 6 N LIG 1 -0.825 -0.131 0.010 0.00 0.00 -0.251 N ATOM 7 C LIG 1 -1.032 -0.623 1.369 0.00 0.00 +0.144 C ATOM 8 C LIG 1 0.254 -1.243 1.927 0.00 0.00 +0.099 C ATOM 9 N LIG 1 1.413 -0.360 1.700 0.00 0.00 -0.265 NA ATOM 10 C LIG 1 2.600 -0.876 2.381 0.00 0.00 +0.090 C ATOM 11 C LIG 1 1.666 -0.227 0.252 0.00 0.00 +0.118 C ATOM 12 C LIG 1 0.433 0.149 -0.499 0.00 0.00 +0.075 A ENDBRANCH 1 4 BRANCH 1 13 ATOM 13 C LIG 1 -3.187 1.459 -3.008 0.00 0.00 +0.132 C ATOM 14 C LIG 1 -3.670 2.723 -2.344 0.00 0.00 +0.292 C ATOM 15 O LIG 1 -3.585 2.968 -1.149 0.00 0.00 -0.264 OA ATOM 16 N LIG 1 -4.343 3.845 -3.226 0.00 0.00 -0.213 N ATOM 17 N LIG 1 -4.540 3.639 -4.526 0.00 0.00 -0.155 NA ATOM 18 C LIG 1 -4.162 2.450 -5.088 0.00 0.00 +0.159 C ATOM 19 CL LIG 1 -4.517 2.289 -6.781 0.00 0.00 -0.059 Cl ATOM 20 C LIG 1 -4.755 5.098 -2.595 0.00 0.00 +0.157 C ATOM 21 C LIG 1 -3.558 1.433 -4.455 0.00 0.00 +0.054 C ENDBRANCH 1 13 TORSDOF 2 ENDMDL MODEL 5954 REMARK Name = DCSD006590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.310 0.771 -1.665 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.177 0.827 -1.788 0.00 0.00 +0.173 A ATOM 3 N LIG 1 -1.882 0.308 -0.798 0.00 0.00 -0.153 NA ATOM 4 N LIG 1 -0.825 -0.131 0.010 0.00 0.00 -0.251 N ATOM 5 C LIG 1 -1.032 -0.623 1.369 0.00 0.00 +0.144 C ATOM 6 C LIG 1 0.254 -1.243 1.927 0.00 0.00 +0.099 C ATOM 7 N LIG 1 1.413 -0.360 1.700 0.00 0.00 -0.265 NA ATOM 8 C LIG 1 2.600 -0.876 2.381 0.00 0.00 +0.090 C ATOM 9 C LIG 1 1.666 -0.227 0.252 0.00 0.00 +0.118 C ATOM 10 C LIG 1 0.433 0.149 -0.499 0.00 0.00 +0.075 A ENDROOT BRANCH 2 11 ATOM 11 N LIG 1 -1.759 1.404 -2.888 0.00 0.00 -0.188 N ATOM 12 H LIG 1 -1.145 1.768 -3.572 0.00 0.00 +0.000 HD BRANCH 11 13 ATOM 13 C LIG 1 -3.187 1.459 -3.008 0.00 0.00 +0.134 C ATOM 14 C LIG 1 -3.569 2.707 -3.793 0.00 0.00 +0.312 C ATOM 15 O LIG 1 -2.908 3.739 -3.671 0.00 0.00 -0.262 OA ATOM 16 N LIG 1 -4.714 2.670 -4.568 0.00 0.00 -0.104 NA ATOM 17 N LIG 1 -5.134 1.582 -5.023 0.00 0.00 -0.133 NA ATOM 18 C LIG 1 -4.569 0.383 -4.690 0.00 0.00 +0.161 C ATOM 19 CL LIG 1 -5.142 -1.006 -5.544 0.00 0.00 -0.059 Cl ATOM 20 C LIG 1 -3.653 0.247 -3.728 0.00 0.00 +0.054 C ENDBRANCH 11 13 ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5955 REMARK Name = DCSD006591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.744 -0.715 0.674 0.00 0.00 +0.017 C ATOM 2 C LIG 1 -0.553 -0.626 1.202 0.00 0.00 +0.037 C ATOM 3 N LIG 1 -1.497 0.099 0.545 0.00 0.00 -0.330 NA ATOM 4 C LIG 1 -2.898 0.197 1.025 0.00 0.00 +0.106 C ATOM 5 C LIG 1 -3.022 -0.088 2.508 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -2.329 -1.397 2.831 0.00 0.00 +0.008 C ATOM 7 C LIG 1 -1.206 0.710 -0.628 0.00 0.00 +0.071 C ATOM 8 C LIG 1 0.066 0.655 -1.186 0.00 0.00 +0.001 C ATOM 9 C LIG 1 0.359 1.307 -2.507 0.00 0.00 +0.051 C ATOM 10 C LIG 1 1.815 1.742 -2.553 0.00 0.00 +0.120 C ATOM 11 N LIG 1 2.698 0.665 -2.152 0.00 0.00 -0.201 N ATOM 12 H LIG 1 3.564 0.532 -2.665 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 2.411 -0.191 -1.103 0.00 0.00 +0.265 C ATOM 14 O LIG 1 3.210 -1.013 -0.665 0.00 0.00 -0.268 OA ATOM 15 C LIG 1 -0.846 -1.270 2.531 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.049 -0.076 -0.523 0.00 0.00 +0.054 C ENDROOT TORSDOF 0 ENDMDL MODEL 5956 REMARK Name = DCSD006592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.525 -2.392 2.637 0.00 0.00 -0.001 A ATOM 2 C LIG 1 0.429 -1.090 2.145 0.00 0.00 +0.001 A ATOM 3 C LIG 1 0.813 -0.012 2.943 0.00 0.00 -0.001 A ATOM 4 C LIG 1 1.294 -0.236 4.233 0.00 0.00 +0.018 A ATOM 5 C LIG 1 1.390 -1.537 4.725 0.00 0.00 +0.089 A ATOM 6 C LIG 1 1.006 -2.615 3.928 0.00 0.00 +0.018 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.097 -0.845 0.734 0.00 0.00 +0.158 C ATOM 8 N LIG 1 -1.308 0.007 0.733 0.00 0.00 -0.260 NA ATOM 9 C LIG 1 -2.444 -0.673 1.369 0.00 0.00 +0.090 C ATOM 10 C LIG 1 -1.680 0.379 -0.632 0.00 0.00 +0.095 C ATOM 11 C LIG 1 -0.598 1.284 -1.175 0.00 0.00 +0.111 C ATOM 12 N LIG 1 0.718 0.677 -1.095 0.00 0.00 -0.275 N ATOM 13 C LIG 1 1.750 1.254 -1.946 0.00 0.00 +0.115 C ATOM 14 C LIG 1 1.042 -0.275 -0.135 0.00 0.00 +0.244 C ATOM 15 O LIG 1 2.188 -0.719 0.002 0.00 0.00 -0.273 OA ENDBRANCH 2 7 BRANCH 5 16 ATOM 16 N LIG 1 1.875 -1.763 6.030 0.00 0.00 -0.128 N ATOM 17 H LIG 1 2.102 -0.979 6.608 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 1.894 -2.696 6.389 0.00 0.00 +0.000 HD ENDBRANCH 5 16 TORSDOF 2 ENDMDL MODEL 5957 REMARK Name = DCSD006593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.458 2.866 -2.057 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.442 1.807 -2.080 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -1.795 2.104 -2.045 0.00 0.00 +0.096 A ATOM 4 N LIG 1 -2.293 3.360 -1.990 0.00 0.00 -0.228 NA ATOM 5 C LIG 1 -1.388 4.364 -1.970 0.00 0.00 +0.152 A ATOM 6 C LIG 1 -0.016 4.173 -2.001 0.00 0.00 +0.036 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.041 0.375 -2.140 0.00 0.00 +0.027 C ATOM 8 C LIG 1 -0.367 -0.442 -0.903 0.00 0.00 +0.022 C ATOM 9 C LIG 1 0.117 -1.890 -1.010 0.00 0.00 +0.072 C ATOM 10 N LIG 1 -0.379 -2.526 -2.238 0.00 0.00 -0.272 NA ATOM 11 C LIG 1 0.045 -3.925 -2.296 0.00 0.00 +0.090 C ATOM 12 C LIG 1 0.076 -1.802 -3.432 0.00 0.00 +0.072 C ATOM 13 C LIG 1 -0.411 -0.351 -3.417 0.00 0.00 +0.022 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 -1.855 5.701 -1.914 0.00 0.00 -0.189 N ATOM 15 H LIG 1 -1.158 6.418 -1.900 0.00 0.00 +0.000 HD BRANCH 14 16 ATOM 16 C LIG 1 -3.242 6.031 -1.879 0.00 0.00 +0.129 C ATOM 17 C LIG 1 -3.374 7.404 -1.271 0.00 0.00 +0.276 C ATOM 18 O LIG 1 -3.048 7.701 -0.130 0.00 0.00 -0.266 OA ATOM 19 N LIG 1 -3.981 8.584 -2.144 0.00 0.00 -0.291 N ATOM 20 C LIG 1 -4.042 9.915 -1.519 0.00 0.00 +0.134 C ATOM 21 C LIG 1 -4.384 8.300 -3.331 0.00 0.00 +0.085 C ATOM 22 C LIG 1 -4.326 6.964 -3.949 0.00 0.00 +0.053 C ATOM 23 BR LIG 1 -4.993 6.789 -5.678 0.00 0.00 -0.047 Br ATOM 24 C LIG 1 -3.801 5.942 -3.262 0.00 0.00 +0.030 C ENDBRANCH 14 16 ENDBRANCH 5 14 TORSDOF 3 ENDMDL MODEL 5958 REMARK Name = DCSD006594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.044 -2.228 -0.097 0.00 0.00 +0.271 C ATOM 2 O LIG 1 4.697 -1.593 -0.937 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 4.347 -3.547 0.275 0.00 0.00 -0.175 N ATOM 4 H LIG 1 3.736 -3.960 0.975 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 2.891 -0.253 0.826 0.00 0.00 +0.013 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.083 A ATOM 7 C LIG 1 1.875 -2.433 1.066 0.00 0.00 +0.151 A ATOM 8 F LIG 1 1.893 -3.757 0.860 0.00 0.00 -0.204 F ATOM 9 C LIG 1 0.800 -1.857 1.742 0.00 0.00 +0.105 A ATOM 10 C LIG 1 0.770 -0.479 1.960 0.00 0.00 +0.292 A ATOM 11 C LIG 1 1.815 0.322 1.502 0.00 0.00 +0.076 A BRANCH 10 12 ATOM 12 N LIG 1 -0.325 0.106 2.649 0.00 0.00 +0.081 N ATOM 13 O LIG 1 -1.255 -0.633 3.053 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -0.333 1.347 2.836 0.00 0.00 -0.576 OA ENDBRANCH 10 12 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 5.393 -4.378 -0.199 0.00 0.00 +0.074 A ATOM 16 C LIG 1 5.533 -5.674 0.297 0.00 0.00 +0.018 A ATOM 17 C LIG 1 6.562 -6.492 -0.169 0.00 0.00 +0.013 A ATOM 18 C LIG 1 7.452 -6.013 -1.131 0.00 0.00 +0.058 A ATOM 19 CL LIG 1 8.723 -7.022 -1.706 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 7.313 -4.717 -1.626 0.00 0.00 +0.013 A ATOM 21 C LIG 1 6.283 -3.899 -1.160 0.00 0.00 +0.018 A ENDBRANCH 3 15 TORSDOF 3 ENDMDL MODEL 5959 REMARK Name = DCSD006595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.055 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.068 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -0.402 0.135 2.654 0.00 0.00 +0.031 C ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.045 -2.230 -0.094 0.00 0.00 +0.269 C ATOM 9 O LIG 1 4.682 -3.178 0.385 0.00 0.00 -0.268 OA ATOM 10 N LIG 1 4.318 -1.680 -1.357 0.00 0.00 -0.175 N ATOM 11 H LIG 1 3.725 -0.904 -1.639 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 5.314 -2.067 -2.289 0.00 0.00 +0.074 A ATOM 13 C LIG 1 5.431 -1.392 -3.504 0.00 0.00 +0.018 A ATOM 14 C LIG 1 6.411 -1.772 -4.421 0.00 0.00 +0.013 A ATOM 15 C LIG 1 7.273 -2.827 -4.123 0.00 0.00 +0.058 A ATOM 16 CL LIG 1 8.482 -3.296 -5.255 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 7.156 -3.502 -2.908 0.00 0.00 +0.013 A ATOM 18 C LIG 1 6.176 -3.122 -1.991 0.00 0.00 +0.018 A ENDBRANCH 10 12 ENDBRANCH 2 8 BRANCH 4 19 ATOM 19 C LIG 1 1.774 -1.115 4.169 0.00 0.00 +0.418 C ATOM 20 F LIG 1 0.687 -1.778 4.657 0.00 0.00 -0.166 F ATOM 21 F LIG 1 1.739 0.123 4.743 0.00 0.00 -0.166 F ATOM 22 F LIG 1 2.861 -1.733 4.718 0.00 0.00 -0.166 F ENDBRANCH 4 19 TORSDOF 3 ENDMDL MODEL 5960 REMARK Name = DCSD006596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.386 0.130 2.608 0.00 0.00 +0.270 C ATOM 2 O LIG 1 -1.258 -0.551 3.160 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 -0.395 1.532 2.593 0.00 0.00 -0.175 N ATOM 4 H LIG 1 0.380 1.975 2.105 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 3.166 -0.717 1.840 0.00 0.00 +0.003 A ATOM 6 C LIG 1 3.029 -1.607 0.775 0.00 0.00 +0.030 A ATOM 7 C LIG 1 1.759 -1.937 0.301 0.00 0.00 +0.146 A ATOM 8 F LIG 1 1.649 -2.797 -0.722 0.00 0.00 -0.204 F ATOM 9 C LIG 1 0.627 -1.375 0.890 0.00 0.00 +0.066 A ATOM 10 BR LIG 1 -1.083 -1.851 0.215 0.00 0.00 -0.046 Br ATOM 11 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.064 A ATOM 12 C LIG 1 2.033 -0.155 2.430 0.00 0.00 +0.005 A ENDBRANCH 1 11 BRANCH 3 13 ATOM 13 C LIG 1 -1.346 2.411 3.169 0.00 0.00 +0.074 A ATOM 14 C LIG 1 -1.185 3.791 3.047 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -2.121 4.656 3.614 0.00 0.00 +0.013 A ATOM 16 C LIG 1 -3.219 4.141 4.303 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 -4.375 5.207 5.002 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -3.381 2.760 4.425 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -2.444 1.896 3.858 0.00 0.00 +0.018 A ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 5961 REMARK Name = DCSD006597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.044 -2.227 -0.097 0.00 0.00 +0.271 C ATOM 2 O LIG 1 4.697 -1.593 -0.937 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 4.348 -3.546 0.275 0.00 0.00 -0.175 N ATOM 4 H LIG 1 3.737 -3.960 0.975 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 2.890 -0.254 0.826 0.00 0.00 +0.009 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.083 A ATOM 7 C LIG 1 1.876 -2.433 1.067 0.00 0.00 +0.147 A ATOM 8 F LIG 1 1.895 -3.758 0.863 0.00 0.00 -0.204 F ATOM 9 C LIG 1 0.800 -1.858 1.743 0.00 0.00 +0.059 A ATOM 10 C LIG 1 0.769 -0.480 1.961 0.00 0.00 +0.142 A ATOM 11 F LIG 1 -0.264 0.072 2.610 0.00 0.00 -0.204 F ATOM 12 C LIG 1 1.815 0.322 1.502 0.00 0.00 +0.030 A ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 5.394 -4.377 -0.199 0.00 0.00 +0.074 A ATOM 14 C LIG 1 5.534 -5.673 0.297 0.00 0.00 +0.018 A ATOM 15 C LIG 1 6.564 -6.491 -0.169 0.00 0.00 +0.013 A ATOM 16 C LIG 1 7.454 -6.012 -1.131 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 8.725 -7.020 -1.706 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 7.314 -4.715 -1.626 0.00 0.00 +0.013 A ATOM 19 C LIG 1 6.284 -3.898 -1.160 0.00 0.00 +0.018 A ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 5962 REMARK Name = DCSD006598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.278 0.060 4.196 0.00 0.00 +0.250 C ATOM 2 O LIG 1 0.693 -0.446 4.751 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 -1.392 0.632 4.804 0.00 0.00 -0.179 N ATOM 4 H LIG 1 -2.103 1.006 4.178 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.652 0.755 6.189 0.00 0.00 +0.073 A ATOM 6 C LIG 1 -0.730 0.271 7.117 0.00 0.00 +0.018 A ATOM 7 C LIG 1 -0.986 0.392 8.483 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -2.163 0.999 8.921 0.00 0.00 +0.058 A ATOM 9 CL LIG 1 -2.478 1.149 10.607 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 -3.085 1.483 7.993 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -2.829 1.362 6.627 0.00 0.00 +0.018 A ENDBRANCH 3 5 BRANCH 1 12 ATOM 12 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.114 C BRANCH 12 16 ATOM 13 C LIG 1 -0.336 -3.695 0.753 0.00 0.00 +0.068 A ATOM 14 C LIG 1 -1.548 -3.130 1.150 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -1.565 -1.884 1.776 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -0.370 -1.202 2.005 0.00 0.00 -0.013 A ATOM 17 C LIG 1 0.842 -1.766 1.607 0.00 0.00 -0.003 A ATOM 18 C LIG 1 0.859 -3.013 0.982 0.00 0.00 +0.010 A BRANCH 13 19 ATOM 19 C LIG 1 -0.319 -4.971 0.111 0.00 0.00 +0.100 C ATOM 20 N LIG 1 -0.305 -6.008 -0.410 0.00 0.00 -0.191 NA ENDBRANCH 13 19 ENDBRANCH 12 16 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 5963 REMARK Name = DCSD006599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.633 -2.598 4.225 0.00 0.00 +0.250 C ATOM 2 O LIG 1 2.523 -2.352 4.686 0.00 0.00 -0.273 OA ATOM 3 N LIG 1 4.714 -3.170 4.889 0.00 0.00 -0.179 N ATOM 4 H LIG 1 5.562 -3.300 4.340 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 4.773 -3.592 6.239 0.00 0.00 +0.073 A ATOM 6 C LIG 1 3.656 -3.451 7.063 0.00 0.00 +0.018 A ATOM 7 C LIG 1 3.714 -3.867 8.393 0.00 0.00 +0.013 A ATOM 8 C LIG 1 4.888 -4.425 8.899 0.00 0.00 +0.058 A ATOM 9 CL LIG 1 4.959 -4.938 10.540 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 6.005 -4.566 8.075 0.00 0.00 +0.013 A ATOM 11 C LIG 1 5.947 -4.149 6.745 0.00 0.00 +0.018 A ENDBRANCH 3 5 BRANCH 1 12 ATOM 12 C LIG 1 3.986 -2.288 2.772 0.00 0.00 +0.114 C BRANCH 12 15 ATOM 13 C LIG 1 4.857 1.353 2.232 0.00 0.00 +0.068 A ATOM 14 C LIG 1 4.967 0.003 2.566 0.00 0.00 +0.006 A ATOM 15 C LIG 1 3.869 -0.844 2.416 0.00 0.00 -0.012 A ATOM 16 C LIG 1 2.661 -0.342 1.931 0.00 0.00 -0.004 A ATOM 17 C LIG 1 2.551 1.008 1.597 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.649 1.855 1.748 0.00 0.00 +0.010 A BRANCH 13 19 ATOM 19 C LIG 1 5.981 2.221 2.386 0.00 0.00 +0.100 C ATOM 20 N LIG 1 6.894 2.927 2.511 0.00 0.00 -0.191 NA ENDBRANCH 13 19 ENDBRANCH 12 15 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 5964 REMARK Name = DCSD006600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.270 -3.189 -1.346 0.00 0.00 +0.265 C ATOM 2 O LIG 1 -0.711 -3.770 -1.804 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 0.623 -1.876 -1.664 0.00 0.00 -0.202 N ATOM 4 H LIG 1 1.424 -1.453 -1.184 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 2.482 -3.534 -0.245 0.00 0.00 +0.005 A ATOM 6 C LIG 1 1.140 -3.895 -0.371 0.00 0.00 +0.061 A ATOM 7 C LIG 1 0.616 -4.918 0.419 0.00 0.00 +0.080 A ATOM 8 C LIG 1 1.434 -5.580 1.335 0.00 0.00 +0.286 A ATOM 9 C LIG 1 2.775 -5.220 1.461 0.00 0.00 +0.048 A ATOM 10 C LIG 1 3.678 -5.909 2.432 0.00 0.00 +0.037 C ATOM 11 C LIG 1 3.299 -4.196 0.671 0.00 0.00 +0.002 A BRANCH 8 12 ATOM 12 N LIG 1 0.878 -6.621 2.130 0.00 0.00 +0.081 N ATOM 13 O LIG 1 0.372 -6.332 3.240 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 0.912 -7.797 1.697 0.00 0.00 -0.576 OA ENDBRANCH 8 12 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 -0.126 -1.064 -2.563 0.00 0.00 +0.116 C BRANCH 15 16 ATOM 16 C LIG 1 -1.193 -0.289 -1.793 0.00 0.00 +0.025 C ATOM 17 C LIG 1 -2.053 0.552 -2.749 0.00 0.00 +0.023 C ATOM 18 C LIG 1 -3.078 1.384 -1.982 0.00 0.00 +0.097 C ATOM 19 N LIG 1 -2.430 2.189 -0.948 0.00 0.00 -0.246 N ATOM 20 C LIG 1 -1.604 1.441 0.005 0.00 0.00 +0.097 C ATOM 21 C LIG 1 -2.651 3.568 -0.880 0.00 0.00 +0.405 C ATOM 22 O LIG 1 -3.343 4.199 -1.677 0.00 0.00 -0.226 OA ATOM 23 C LIG 1 -0.552 0.610 -0.725 0.00 0.00 +0.023 C BRANCH 21 24 ATOM 24 O LIG 1 -2.012 4.154 0.180 0.00 0.00 -0.442 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.189 5.568 0.321 0.00 0.00 +0.138 C ATOM 26 C LIG 1 -1.647 6.254 -0.932 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -1.406 6.009 1.556 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -3.679 5.856 0.498 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 15 16 ENDBRANCH 3 15 TORSDOF 6 ENDMDL MODEL 5965 REMARK Name = DCSD006601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.032 -2.219 -0.130 0.00 0.00 +0.275 C ATOM 2 O LIG 1 4.679 -1.565 -0.956 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 4.323 -3.550 0.200 0.00 0.00 -0.175 N ATOM 4 H LIG 1 3.715 -3.978 0.895 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 1.663 -2.223 0.498 0.00 0.00 +0.011 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.125 A ATOM 7 C LIG 1 3.093 -0.502 1.409 0.00 0.00 +0.295 A ATOM 8 C LIG 1 2.007 0.034 2.101 0.00 0.00 +0.082 A ATOM 9 C LIG 1 0.749 -0.558 1.991 0.00 0.00 +0.041 A ATOM 10 BR LIG 1 -0.723 0.168 2.928 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 0.577 -1.687 1.190 0.00 0.00 +0.007 A BRANCH 7 12 ATOM 12 N LIG 1 4.367 0.119 1.538 0.00 0.00 +0.081 N ATOM 13 O LIG 1 4.681 1.028 0.735 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 5.136 -0.261 2.452 0.00 0.00 -0.576 OA ENDBRANCH 7 12 ENDBRANCH 1 6 BRANCH 3 15 ATOM 15 C LIG 1 5.355 -4.377 -0.311 0.00 0.00 +0.074 A ATOM 16 C LIG 1 5.487 -5.689 0.144 0.00 0.00 +0.018 A ATOM 17 C LIG 1 6.502 -6.503 -0.359 0.00 0.00 +0.013 A ATOM 18 C LIG 1 7.386 -6.004 -1.316 0.00 0.00 +0.058 A ATOM 19 CL LIG 1 8.639 -7.008 -1.937 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 7.254 -4.692 -1.771 0.00 0.00 +0.013 A ATOM 21 C LIG 1 6.239 -3.878 -1.268 0.00 0.00 +0.018 A ENDBRANCH 3 15 TORSDOF 3 ENDMDL MODEL 5966 REMARK Name = DCSD006602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.027 -2.217 -0.139 0.00 0.00 +0.270 C ATOM 2 O LIG 1 4.674 -1.558 -0.962 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 4.314 -3.552 0.179 0.00 0.00 -0.175 N ATOM 4 H LIG 1 3.707 -3.983 0.872 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 3.009 -1.608 2.000 0.00 0.00 +0.008 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.066 A ATOM 7 C LIG 1 1.798 -1.102 -0.029 0.00 0.00 +0.064 A ATOM 8 CL LIG 1 1.650 -1.112 -1.749 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 0.763 -0.551 0.727 0.00 0.00 +0.041 A ATOM 10 C LIG 1 0.851 -0.529 2.119 0.00 0.00 +0.141 A ATOM 11 F LIG 1 -0.144 -0.001 2.844 0.00 0.00 -0.204 F ATOM 12 C LIG 1 1.974 -1.057 2.755 0.00 0.00 +0.030 A ENDBRANCH 1 6 BRANCH 3 13 ATOM 13 C LIG 1 5.341 -4.379 -0.342 0.00 0.00 +0.074 A ATOM 14 C LIG 1 5.469 -5.695 0.100 0.00 0.00 +0.018 A ATOM 15 C LIG 1 6.480 -6.508 -0.413 0.00 0.00 +0.013 A ATOM 16 C LIG 1 7.362 -6.005 -1.369 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 8.609 -7.008 -2.002 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 7.234 -4.688 -1.812 0.00 0.00 +0.013 A ATOM 19 C LIG 1 6.223 -3.875 -1.298 0.00 0.00 +0.018 A ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 5967 REMARK Name = DCSD006603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.126 -1.064 -2.563 0.00 0.00 +0.116 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.193 -0.289 -1.793 0.00 0.00 +0.025 C ATOM 3 C LIG 1 -2.053 0.552 -2.749 0.00 0.00 +0.023 C ATOM 4 C LIG 1 -3.078 1.384 -1.982 0.00 0.00 +0.097 C ATOM 5 N LIG 1 -2.430 2.189 -0.948 0.00 0.00 -0.246 N ATOM 6 C LIG 1 -1.604 1.441 0.005 0.00 0.00 +0.097 C ATOM 7 C LIG 1 -2.651 3.568 -0.880 0.00 0.00 +0.405 C ATOM 8 O LIG 1 -3.343 4.199 -1.677 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 -0.552 0.610 -0.725 0.00 0.00 +0.023 C BRANCH 7 10 ATOM 10 O LIG 1 -2.012 4.154 0.180 0.00 0.00 -0.442 OA BRANCH 10 11 ATOM 11 C LIG 1 -2.189 5.568 0.321 0.00 0.00 +0.138 C ATOM 12 C LIG 1 -1.647 6.254 -0.932 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -1.406 6.009 1.556 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -3.679 5.856 0.498 0.00 0.00 +0.044 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 1 2 BRANCH 1 17 ATOM 15 C LIG 1 0.270 -3.189 -1.346 0.00 0.00 +0.265 C ATOM 16 O LIG 1 -0.711 -3.770 -1.804 0.00 0.00 -0.268 OA ATOM 17 N LIG 1 0.623 -1.876 -1.664 0.00 0.00 -0.202 N ATOM 18 H LIG 1 1.424 -1.453 -1.184 0.00 0.00 +0.000 HD BRANCH 15 25 ATOM 19 C LIG 1 3.340 -4.733 0.171 0.00 0.00 +0.003 A ATOM 20 C LIG 1 2.860 -5.205 1.393 0.00 0.00 +0.030 A ATOM 21 C LIG 1 1.520 -5.021 1.733 0.00 0.00 +0.146 A ATOM 22 F LIG 1 1.079 -5.481 2.913 0.00 0.00 -0.204 F ATOM 23 C LIG 1 0.660 -4.366 0.851 0.00 0.00 +0.066 A ATOM 24 BR LIG 1 -1.157 -4.135 1.353 0.00 0.00 -0.046 Br ATOM 25 C LIG 1 1.140 -3.895 -0.371 0.00 0.00 +0.063 A ATOM 26 C LIG 1 2.481 -4.078 -0.711 0.00 0.00 +0.005 A ENDBRANCH 15 25 ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 5968 REMARK Name = DCSD006604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.196 0.633 0.861 0.00 0.00 +0.006 A ATOM 2 C LIG 1 1.488 1.089 1.110 0.00 0.00 +0.075 A ATOM 3 C LIG 1 1.743 1.902 2.216 0.00 0.00 +0.290 A ATOM 4 C LIG 1 0.705 2.270 3.087 0.00 0.00 +0.072 A ATOM 5 C LIG 1 -0.602 1.806 2.831 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.608 2.192 3.719 0.00 0.00 +0.099 A ATOM 7 N LIG 1 -1.412 2.978 4.802 0.00 0.00 -0.242 NA ATOM 8 C LIG 1 -0.149 3.402 5.016 0.00 0.00 +0.099 A ATOM 9 C LIG 1 0.929 3.084 4.203 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -0.847 0.988 1.716 0.00 0.00 +0.002 A ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 3.087 2.334 2.416 0.00 0.00 +0.081 N ATOM 12 O LIG 1 3.851 1.626 3.111 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 3.458 3.409 1.891 0.00 0.00 -0.576 OA ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 5969 REMARK Name = DCSD006605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.240 NA ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.126 A ATOM 5 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.213 A ATOM 6 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.050 A ATOM 7 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.079 A ATOM 8 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.291 A ATOM 9 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.090 A ATOM 10 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.009 A ENDROOT BRANCH 8 11 ATOM 11 N LIG 1 0.159 4.448 -0.976 0.00 0.00 +0.081 N ATOM 12 O LIG 1 0.330 5.196 0.014 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 0.612 4.720 -2.111 0.00 0.00 -0.576 OA ENDBRANCH 8 11 BRANCH 5 14 ATOM 14 O LIG 1 -2.562 -0.355 -0.261 0.00 0.00 -0.285 OA ATOM 15 H LIG 1 -1.914 -1.035 -0.023 0.00 0.00 +0.000 HD ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 5970 REMARK Name = DCSD006606 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.022 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.116 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.022 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.860 -1.725 0.917 0.00 0.00 +0.191 C ATOM 8 O LIG 1 -2.230 -1.326 -0.190 0.00 0.00 -0.290 OA ATOM 9 C LIG 1 -2.745 -2.707 1.630 0.00 0.00 +0.079 C ENDBRANCH 5 7 BRANCH 3 10 ATOM 10 C LIG 1 0.955 -2.126 4.720 0.00 0.00 +0.191 C ATOM 11 O LIG 1 1.932 -1.913 5.442 0.00 0.00 -0.290 OA ATOM 12 C LIG 1 -0.083 -3.085 5.227 0.00 0.00 +0.079 C ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 5971 REMARK Name = DCSD006607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.248 1.910 -0.639 0.00 0.00 +0.182 C ATOM 2 O LIG 1 -2.720 3.014 -0.382 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.902 1.566 -0.198 0.00 0.00 +0.039 A ATOM 4 C LIG 1 0.080 2.474 -0.038 0.00 0.00 +0.024 A ATOM 5 C LIG 1 1.467 1.895 0.449 0.00 0.00 +0.082 A ATOM 6 N LIG 1 1.744 0.649 0.705 0.00 0.00 -0.244 NA ATOM 7 C LIG 1 0.616 -0.059 0.475 0.00 0.00 +0.099 A ATOM 8 C LIG 1 2.488 2.913 0.605 0.00 0.00 +0.022 A ATOM 9 C LIG 1 2.303 4.083 0.387 0.00 0.00 +0.038 A ATOM 10 C LIG 1 1.120 4.778 -0.057 0.00 0.00 +0.139 A ATOM 11 C LIG 1 0.161 3.895 -0.214 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -0.489 0.234 0.110 0.00 0.00 +0.024 A BRANCH 10 13 ATOM 13 O LIG 1 0.800 6.043 0.354 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 1.803 6.945 -0.002 0.00 0.00 +0.253 C ENDBRANCH 10 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 15 C LIG 1 -3.683 2.281 -3.966 0.00 0.00 +0.034 C ATOM 16 C LIG 1 -4.803 1.403 -3.316 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -4.345 1.391 -1.884 0.00 0.00 +0.015 C ATOM 18 C LIG 1 -3.010 0.884 -1.412 0.00 0.00 +0.137 C ATOM 19 N LIG 1 -2.188 0.515 -2.683 0.00 0.00 -0.272 NA ATOM 20 C LIG 1 -3.167 -0.395 -3.411 0.00 0.00 +0.072 C ATOM 21 C LIG 1 -4.444 0.010 -3.761 0.00 0.00 +0.014 C ATOM 22 C LIG 1 -2.405 1.733 -3.565 0.00 0.00 +0.076 C BRANCH 15 24 ATOM 23 C LIG 1 -4.131 4.493 -5.527 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -3.913 3.419 -4.769 0.00 0.00 -0.025 C ENDBRANCH 15 24 ENDBRANCH 1 18 TORSDOF 4 ENDMDL MODEL 5972 REMARK Name = DCSD006608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.027 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.103 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.201 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.349 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.347 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.082 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 2.835 -0.271 3.601 0.00 0.00 +0.086 N ATOM 8 O LIG 1 3.875 -0.950 3.419 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 2.810 0.711 4.383 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 4 10 ATOM 10 O LIG 1 0.950 -2.088 4.647 0.00 0.00 -0.258 OA ATOM 11 H LIG 1 0.219 -2.683 4.865 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 5973 REMARK Name = DCSD006609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.574 -4.486 4.345 0.00 0.00 +0.024 A ATOM 2 C LIG 1 1.579 -4.675 3.398 0.00 0.00 +0.099 A ATOM 3 N LIG 1 1.275 -3.780 2.432 0.00 0.00 -0.243 NA ATOM 4 C LIG 1 2.005 -2.642 2.416 0.00 0.00 +0.114 A ATOM 5 C LIG 1 3.019 -2.358 3.317 0.00 0.00 +0.210 A ATOM 6 C LIG 1 3.303 -3.303 4.296 0.00 0.00 +0.045 A ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 3.722 -1.198 3.261 0.00 0.00 -0.285 OA ATOM 8 H LIG 1 4.388 -1.171 3.969 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 4 9 ATOM 9 C LIG 1 1.657 -1.654 1.340 0.00 0.00 +0.122 C BRANCH 9 10 ATOM 10 N LIG 1 0.901 -0.517 1.864 0.00 0.00 -0.265 NA ATOM 11 C LIG 1 1.033 0.637 0.976 0.00 0.00 +0.090 C ATOM 12 C LIG 1 -0.507 -0.873 2.034 0.00 0.00 +0.090 C ENDBRANCH 9 10 ENDBRANCH 4 9 TORSDOF 3 ENDMDL MODEL 5974 REMARK Name = DCSD006610 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.015 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.060 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.248 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.098 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.981 -2.130 4.757 0.00 0.00 +0.058 C BRANCH 7 8 ATOM 8 C LIG 1 1.766 -3.441 4.665 0.00 0.00 +0.120 C BRANCH 8 9 ATOM 9 C LIG 1 2.029 -4.149 5.999 0.00 0.00 +0.365 C ATOM 10 O LIG 1 1.625 -3.564 7.040 0.00 0.00 -0.246 OA ATOM 11 O LIG 1 2.633 -5.255 5.884 0.00 0.00 -0.246 OA ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 TORSDOF 3 ENDMDL MODEL 5975 REMARK Name = DCSD006611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.024 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.102 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.204 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.318 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.253 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.049 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 0.958 -2.082 4.648 0.00 0.00 -0.262 OA ATOM 8 H LIG 1 0.231 -2.679 4.873 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 5 9 ATOM 9 O LIG 1 2.782 -0.290 3.574 0.00 0.00 -0.281 OA ATOM 10 H LIG 1 3.309 0.345 3.061 0.00 0.00 +0.000 HD ENDBRANCH 5 9 TORSDOF 2 ENDMDL MODEL 5976 REMARK Name = DCSD006612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.082 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.309 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.177 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.200 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.280 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.069 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.070 0.128 -0.300 0.00 0.00 +0.083 N ATOM 8 O LIG 1 -1.130 -0.215 -0.880 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 0.734 0.943 -0.816 0.00 0.00 -0.576 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 0.968 -2.077 4.648 0.00 0.00 -0.265 OA ATOM 11 H LIG 1 1.805 -1.746 5.002 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 5977 REMARK Name = DCSD006613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.086 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.075 A ATOM 3 BR LIG 1 3.241 -0.127 3.803 0.00 0.00 -0.046 Br ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.176 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.219 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.175 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.310 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 0.978 -2.093 4.690 0.00 0.00 -0.107 N ATOM 9 H LIG 1 0.339 -2.772 5.044 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.832 -1.880 5.158 0.00 0.00 +0.000 HD ENDBRANCH 4 8 BRANCH 7 11 ATOM 11 N LIG 1 -0.071 0.129 -0.299 0.00 0.00 +0.083 N ATOM 12 O LIG 1 -1.131 -0.215 -0.880 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 0.733 0.944 -0.816 0.00 0.00 -0.576 OA ENDBRANCH 7 11 TORSDOF 2 ENDMDL MODEL 5978 REMARK Name = DCSD006614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.017 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.108 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.117 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.241 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.095 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 -0.001 A ATOM 7 C LIG 1 -0.084 0.155 -0.363 0.00 0.00 +0.033 C ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 2.817 -0.286 3.609 0.00 0.00 -0.126 N ATOM 9 H LIG 1 3.008 -0.735 4.485 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.490 0.327 3.189 0.00 0.00 +0.000 HD ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 5979 REMARK Name = DCSD006615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.018 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.208 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.279 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.062 A ATOM 8 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.002 A ENDROOT BRANCH 6 11 ATOM 11 O LIG 1 -6.037 2.886 -1.450 0.00 0.00 -0.265 OA ATOM 12 H LIG 1 -6.415 3.743 -1.692 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 5980 REMARK Name = DCSD006616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.189 -5.437 -5.325 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -3.123 -4.177 -4.739 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -2.185 -3.913 -3.726 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -2.093 -2.657 -3.116 0.00 0.00 +0.060 A ATOM 5 CL LIG 1 -3.168 -1.367 -3.619 0.00 0.00 -0.082 Cl ATOM 6 C LIG 1 -1.150 -2.422 -2.111 0.00 0.00 +0.028 A ATOM 7 C LIG 1 -0.308 -3.484 -1.741 0.00 0.00 +0.082 A ATOM 8 N LIG 1 -0.392 -4.695 -2.325 0.00 0.00 -0.245 NA ATOM 9 C LIG 1 0.633 -3.256 -0.741 0.00 0.00 +0.019 A ATOM 10 C LIG 1 0.750 -2.013 -0.114 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -0.086 -0.968 -0.484 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.036 -1.170 -1.482 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -1.302 -4.917 -3.292 0.00 0.00 +0.082 A ATOM 14 C LIG 1 -1.389 -6.169 -3.895 0.00 0.00 +0.019 A ATOM 15 C LIG 1 -2.320 -6.435 -4.902 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 5981 REMARK Name = DCSD006618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.115 A ATOM 4 BR LIG 1 1.071 -2.286 5.123 0.00 0.00 -0.028 Br ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.240 NA ATOM 6 CA LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.093 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.017 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -1.887 -1.722 0.880 0.00 0.00 +0.227 C BRANCH 8 9 ATOM 9 O LIG 1 -2.832 -0.662 0.964 0.00 0.00 -0.213 OA ATOM 10 H LIG 1 -3.629 -0.961 0.498 0.00 0.00 +0.000 HD ENDBRANCH 8 9 ENDBRANCH 6 8 TORSDOF 2 ENDMDL MODEL 5982 REMARK Name = DCSD006619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.017 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 -0.008 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.017 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.099 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.347 0.898 1.044 0.00 0.00 +0.141 C BRANCH 7 8 ATOM 8 C LIG 1 1.980 2.321 1.466 0.00 0.00 +0.369 C ATOM 9 O LIG 1 1.653 3.094 0.521 0.00 0.00 -0.245 OA ATOM 10 O LIG 1 2.041 2.546 2.707 0.00 0.00 -0.245 OA ENDBRANCH 7 8 ENDBRANCH 2 7 TORSDOF 2 ENDMDL MODEL 5983 REMARK Name = DCSD006620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.729 4.197 -1.277 0.00 0.00 +0.021 A ATOM 2 C LIG 1 6.694 3.013 -0.572 0.00 0.00 +0.099 A ATOM 3 N LIG 1 5.569 2.297 -0.349 0.00 0.00 -0.242 NA ATOM 4 C LIG 1 4.397 2.752 -0.840 0.00 0.00 +0.099 A ATOM 5 C LIG 1 3.227 2.028 -0.621 0.00 0.00 +0.099 A ATOM 6 N LIG 1 3.271 0.876 0.080 0.00 0.00 -0.242 NA ATOM 7 C LIG 1 2.125 0.187 0.281 0.00 0.00 +0.099 A ATOM 8 C LIG 1 0.892 0.586 -0.187 0.00 0.00 +0.021 A ATOM 9 C LIG 1 0.837 1.769 -0.908 0.00 0.00 +0.003 A ATOM 10 C LIG 1 2.003 2.511 -1.138 0.00 0.00 +0.019 A ATOM 11 C LIG 1 1.961 3.705 -1.864 0.00 0.00 +0.002 A ATOM 12 C LIG 1 3.126 4.426 -2.082 0.00 0.00 +0.002 A ATOM 13 C LIG 1 4.342 3.958 -1.575 0.00 0.00 +0.019 A ATOM 14 C LIG 1 5.530 4.671 -1.784 0.00 0.00 +0.003 A ENDROOT TORSDOF 0 ENDMDL MODEL 5984 REMARK Name = DCSD006621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.036 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.139 A ATOM 3 CL LIG 1 -2.087 -1.814 0.817 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.221 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.156 A ATOM 6 CL LIG 1 0.936 -2.271 4.954 0.00 0.00 -0.060 Cl ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.121 A ATOM 8 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.093 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 2.329 0.903 1.019 0.00 0.00 +0.420 C ATOM 10 F LIG 1 3.570 0.374 0.816 0.00 0.00 -0.166 F ATOM 11 F LIG 1 2.527 2.032 1.761 0.00 0.00 -0.166 F ATOM 12 F LIG 1 1.914 1.347 -0.204 0.00 0.00 -0.166 F ENDBRANCH 8 9 BRANCH 7 13 ATOM 13 N LIG 1 2.824 -0.280 3.602 0.00 0.00 -0.126 N ATOM 14 H LIG 1 3.018 -0.726 4.477 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 3.490 0.331 3.174 0.00 0.00 +0.000 HD ENDBRANCH 7 13 TORSDOF 2 ENDMDL MODEL 5985 REMARK Name = DCSD006622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.005 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.117 A ATOM 4 BR LIG 1 1.074 -2.293 5.120 0.00 0.00 -0.028 Br ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.219 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.203 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.039 A ENDROOT BRANCH 6 8 ATOM 8 S LIG 1 -2.116 -1.851 0.850 0.00 0.00 +0.097 S ATOM 9 CL LIG 1 -3.538 -0.962 2.029 0.00 0.00 +0.062 Cl ATOM 10 O LIG 1 -2.284 -1.240 -0.459 0.00 0.00 -0.151 OA ATOM 11 O LIG 1 -2.271 -3.283 1.049 0.00 0.00 -0.151 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 5986 REMARK Name = DCSD006623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.033 0.459 -1.628 0.00 0.00 -0.187 N ATOM 2 C LIG 1 -1.171 0.757 -1.301 0.00 0.00 +0.114 C ATOM 3 I LIG 1 -2.654 1.414 -2.538 0.00 0.00 -0.021 I ATOM 4 C LIG 1 -1.423 0.573 0.150 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -0.293 0.139 0.715 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.071 -0.189 1.956 0.00 0.00 +0.039 C ATOM 7 BR LIG 1 -1.050 -0.121 3.442 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 1.444 -0.631 2.158 0.00 0.00 +0.028 C ATOM 9 C LIG 1 2.293 -0.696 1.113 0.00 0.00 +0.101 C ATOM 10 N LIG 1 1.969 -0.369 -0.189 0.00 0.00 -0.225 NA ATOM 11 C LIG 1 0.746 0.017 -0.329 0.00 0.00 +0.165 C ENDROOT BRANCH 1 12 ATOM 12 S LIG 1 0.789 0.499 -3.119 0.00 0.00 +0.087 S ATOM 13 O LIG 1 2.219 0.617 -2.887 0.00 0.00 -0.147 OA ATOM 14 O LIG 1 0.067 1.457 -3.940 0.00 0.00 -0.147 OA BRANCH 12 20 ATOM 15 C LIG 1 -0.709 -2.615 -5.212 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -0.085 -3.711 -4.615 0.00 0.00 -0.022 A ATOM 17 C LIG 1 -0.372 -5.090 -5.105 0.00 0.00 +0.031 C ATOM 18 C LIG 1 0.805 -3.517 -3.559 0.00 0.00 -0.003 A ATOM 19 C LIG 1 1.072 -2.227 -3.100 0.00 0.00 +0.020 A ATOM 20 C LIG 1 0.449 -1.131 -3.697 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -0.441 -1.326 -4.753 0.00 0.00 +0.020 A ENDBRANCH 12 20 ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 5987 REMARK Name = DCSD006624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.082 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.309 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.177 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.204 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.225 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.064 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.070 0.128 -0.300 0.00 0.00 +0.083 N ATOM 8 O LIG 1 -1.130 -0.215 -0.880 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 0.734 0.943 -0.816 0.00 0.00 -0.576 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 0.968 -2.077 4.648 0.00 0.00 -0.460 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.010 -2.987 5.137 0.00 0.00 +0.207 C ATOM 12 C LIG 1 0.433 -3.508 6.487 0.00 0.00 +0.051 C ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 5988 REMARK Name = DCSD006625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.173 -1.919 5.892 0.00 0.00 +0.174 A ATOM 2 C LIG 1 4.542 -1.844 6.095 0.00 0.00 +0.204 A ATOM 3 N LIG 1 5.118 -1.653 7.303 0.00 0.00 -0.223 NA ATOM 4 C LIG 1 4.279 -1.531 8.356 0.00 0.00 +0.101 A ATOM 5 C LIG 1 2.898 -1.591 8.258 0.00 0.00 +0.024 A ATOM 6 C LIG 1 2.342 -1.788 6.999 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 5.389 -1.978 4.967 0.00 0.00 -0.104 N ATOM 8 H LIG 1 6.376 -1.974 5.104 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 4.980 -2.167 4.078 0.00 0.00 +0.000 HD ENDBRANCH 2 7 BRANCH 1 10 ATOM 10 O LIG 1 2.628 -2.114 4.650 0.00 0.00 -0.468 OA BRANCH 10 11 ATOM 11 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.232 C BRANCH 11 15 ATOM 12 C LIG 1 1.883 -1.037 -0.113 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.957 -1.847 0.546 0.00 0.00 -0.000 A ATOM 14 C LIG 1 0.915 -1.867 1.940 0.00 0.00 -0.001 A ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.021 A ATOM 16 C LIG 1 2.726 -0.269 2.018 0.00 0.00 -0.001 A ATOM 17 C LIG 1 2.767 -0.248 0.623 0.00 0.00 -0.000 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 5989 REMARK Name = DCSD006626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.001 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.097 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.233 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.138 A ATOM 6 CL LIG 1 0.973 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.030 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.084 0.156 -0.362 0.00 0.00 +0.123 C ATOM 9 CL LIG 1 0.924 -0.591 -1.624 0.00 0.00 -0.108 Cl ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 5990 REMARK Name = DCSD006627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.086 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.055 A ATOM 3 I LIG 1 -0.205 0.376 -0.884 0.00 0.00 -0.041 I ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.106 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.240 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.325 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 0.988 -2.089 4.692 0.00 0.00 -0.101 N ATOM 9 H LIG 1 0.352 -2.768 5.050 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.844 -1.871 5.152 0.00 0.00 +0.000 HD ENDBRANCH 6 8 BRANCH 7 11 ATOM 11 N LIG 1 2.841 -0.262 3.591 0.00 0.00 +0.084 N ATOM 12 O LIG 1 3.880 -0.938 3.404 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 2.815 0.723 4.367 0.00 0.00 -0.576 OA ENDBRANCH 7 11 TORSDOF 2 ENDMDL MODEL 5991 REMARK Name = DCSD006628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.243 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.095 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 -0.001 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.885 -0.267 3.651 0.00 0.00 +0.040 C BRANCH 7 8 ATOM 8 C LIG 1 2.692 0.945 4.570 0.00 0.00 +0.119 C BRANCH 8 9 ATOM 9 C LIG 1 3.933 1.394 5.348 0.00 0.00 +0.365 C ATOM 10 O LIG 1 4.976 0.699 5.203 0.00 0.00 -0.246 OA ATOM 11 O LIG 1 3.751 2.427 6.056 0.00 0.00 -0.246 OA ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 TORSDOF 3 ENDMDL MODEL 5992 REMARK Name = DCSD006629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 2.315 0.867 1.065 0.00 0.00 +0.111 A ATOM 2 S UNK 1 2.254 1.130 -0.630 0.00 0.00 -0.066 S ATOM 3 C UNK 1 3.543 2.251 -0.478 0.00 0.00 +0.063 A ATOM 4 C UNK 1 3.924 2.341 0.845 0.00 0.00 +0.168 A ATOM 5 N UNK 1 3.220 1.549 1.731 0.00 0.00 -0.232 NA ENDROOT BRANCH 1 7 ATOM 6 C UNK 1 0.227 -0.420 0.973 0.00 0.00 +0.023 A ATOM 7 C UNK 1 1.388 -0.068 1.652 0.00 0.00 +0.027 A ATOM 8 C UNK 1 1.652 -0.623 2.900 0.00 0.00 +0.023 A ATOM 9 C UNK 1 0.730 -1.516 3.421 0.00 0.00 +0.099 A ATOM 10 N UNK 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 11 C UNK 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDBRANCH 1 7 BRANCH 4 12 ATOM 12 C UNK 1 5.057 3.261 1.311 0.00 0.00 +0.406 C ATOM 13 O UNK 1 5.631 3.939 0.418 0.00 0.00 -0.239 OA ATOM 14 O UNK 1 5.310 3.255 2.545 0.00 0.00 -0.239 OA ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 5993 REMARK Name = DCSD006630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.006 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.061 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.102 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.153 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.023 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.982 -2.131 4.757 0.00 0.00 +0.435 C ATOM 8 F LIG 1 1.059 -3.493 4.701 0.00 0.00 -0.164 F ATOM 9 F LIG 1 0.011 -1.856 5.676 0.00 0.00 -0.164 F ATOM 10 F LIG 1 2.149 -1.721 5.336 0.00 0.00 -0.164 F ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 C LIG 1 -0.079 0.142 -0.331 0.00 0.00 +0.236 C ATOM 12 O LIG 1 0.657 0.950 -0.907 0.00 0.00 -0.283 OA ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5994 REMARK Name = DCSD006632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.155 A ATOM 5 CL LIG 1 0.939 -2.271 4.954 0.00 0.00 -0.060 Cl ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.117 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.022 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 2.827 -0.269 3.588 0.00 0.00 -0.126 N ATOM 9 H LIG 1 3.034 -0.707 4.465 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 3.487 0.345 3.151 0.00 0.00 +0.000 HD ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 5995 REMARK Name = DCSD006633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.039 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.139 A ATOM 3 CL LIG 1 0.971 -2.248 4.954 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.230 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.130 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.165 A ATOM 7 F LIG 1 -0.075 0.086 -0.230 0.00 0.00 -0.202 F ATOM 8 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.061 A ATOM 9 I LIG 1 2.734 1.277 0.818 0.00 0.00 -0.040 I ENDROOT TORSDOF 0 ENDMDL MODEL 5996 REMARK Name = DCSD006634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.967 -1.030 2.428 0.00 0.00 +0.010 A ATOM 2 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 +0.058 A ATOM 3 N LIG 1 -3.265 -1.470 1.819 0.00 0.00 -0.254 NA ATOM 4 C LIG 1 -3.275 -2.449 2.751 0.00 0.00 +0.058 A ATOM 5 C LIG 1 -2.188 -2.773 3.547 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.016 -2.045 3.377 0.00 0.00 -0.019 A ATOM 7 C LIG 1 0.184 -2.353 4.207 0.00 0.00 +0.031 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -4.550 -3.208 2.909 0.00 0.00 +0.035 C ATOM 9 C LIG 1 -5.715 -2.767 1.963 0.00 0.00 +0.006 C ATOM 10 C LIG 1 -4.340 -4.729 2.628 0.00 0.00 +0.006 C ATOM 11 C LIG 1 -5.114 -3.070 4.356 0.00 0.00 +0.006 C ENDBRANCH 4 8 BRANCH 2 12 ATOM 12 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.035 C ATOM 13 C LIG 1 -3.429 0.495 -0.134 0.00 0.00 +0.006 C ATOM 14 C LIG 1 -1.777 1.683 1.295 0.00 0.00 +0.006 C ATOM 15 C LIG 1 -1.006 0.025 -0.434 0.00 0.00 +0.006 C ENDBRANCH 2 12 TORSDOF 2 ENDMDL MODEL 5997 REMARK Name = DCSD006635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.033 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.079 A ATOM 3 CL LIG 1 2.466 1.055 0.908 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.155 A ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.120 A ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.241 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 4 8 ATOM 8 S LIG 1 3.083 -0.242 3.826 0.00 0.00 +0.096 S ATOM 9 O LIG 1 4.121 0.208 2.909 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 3.349 -1.348 4.734 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 N LIG 1 2.535 1.098 4.734 0.00 0.00 +0.039 NA ATOM 12 H LIG 1 2.901 2.026 4.491 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.375 0.965 5.740 0.00 0.00 +0.000 HD ENDBRANCH 8 11 ENDBRANCH 4 8 TORSDOF 2 ENDMDL MODEL 5998 REMARK Name = DCSD006636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.005 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.037 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.167 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.013 -2.072 4.693 0.00 0.00 -0.110 N ATOM 8 H LIG 1 0.348 -2.722 5.078 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 N LIG 1 1.987 -1.547 5.504 0.00 0.00 +0.006 NA ATOM 10 H LIG 1 1.536 -1.088 6.295 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 2.522 -2.321 5.896 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 3 7 TORSDOF 2 ENDMDL MODEL 5999 REMARK Name = DCSD006637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.039 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.170 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.220 NA ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.175 A ATOM 5 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.305 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.052 A ATOM 7 C LIG 1 2.367 0.898 1.070 0.00 0.00 +0.038 C ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 1.012 -2.072 4.693 0.00 0.00 -0.107 N ATOM 9 H LIG 1 0.389 -2.753 5.069 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 1.874 -1.841 5.139 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 5 11 ATOM 11 N LIG 1 -0.090 0.117 -0.302 0.00 0.00 +0.082 N ATOM 12 O LIG 1 0.307 -0.483 -1.330 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 -0.758 1.177 -0.367 0.00 0.00 -0.576 OA ENDBRANCH 5 11 TORSDOF 2 ENDMDL MODEL 6000 REMARK Name = DCSD006638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 -0.167 0.309 -0.718 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.107 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.224 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.203 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.040 A ENDROOT BRANCH 6 8 ATOM 8 S LIG 1 0.930 -2.284 4.965 0.00 0.00 +0.097 S ATOM 9 CL LIG 1 1.300 -4.233 4.454 0.00 0.00 +0.062 Cl ATOM 10 O LIG 1 2.154 -1.828 5.605 0.00 0.00 -0.151 OA ATOM 11 O LIG 1 -0.342 -2.292 5.671 0.00 0.00 -0.151 OA ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 6001 REMARK Name = DCSD006639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.196 0.633 0.861 0.00 0.00 +0.002 A ATOM 2 C LIG 1 1.488 1.089 1.110 0.00 0.00 +0.021 A ATOM 3 C LIG 1 1.743 1.902 2.216 0.00 0.00 +0.136 A ATOM 4 C LIG 1 0.705 2.270 3.087 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.602 1.806 2.831 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -1.608 2.192 3.719 0.00 0.00 +0.099 A ATOM 7 N LIG 1 -1.412 2.978 4.802 0.00 0.00 -0.242 NA ATOM 8 C LIG 1 -0.149 3.402 5.016 0.00 0.00 +0.099 A ATOM 9 C LIG 1 0.929 3.084 4.203 0.00 0.00 +0.022 A ATOM 10 C LIG 1 -0.847 0.988 1.716 0.00 0.00 +0.002 A ENDROOT BRANCH 3 11 ATOM 11 S LIG 1 3.405 2.426 2.445 0.00 0.00 +0.141 S ATOM 12 O LIG 1 3.283 3.877 2.631 0.00 0.00 -0.140 OA ATOM 13 O LIG 1 4.109 2.041 1.215 0.00 0.00 -0.140 OA ATOM 14 O LIG 1 3.834 1.683 3.636 0.00 0.00 -0.043 OA ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 6002 REMARK Name = DCSD006640 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.018 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.081 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.241 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.131 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.002 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -6.116 2.848 -1.452 0.00 0.00 +0.271 C ATOM 12 CL LIG 1 -6.904 1.278 -1.205 0.00 0.00 -0.037 Cl ATOM 13 O LIG 1 -6.806 3.842 -1.766 0.00 0.00 -0.272 OA ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 6003 REMARK Name = DCSD006642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.599 -1.012 -1.796 0.00 0.00 +0.024 A ATOM 2 C LIG 1 -0.767 -2.258 -2.375 0.00 0.00 +0.101 A ATOM 3 N LIG 1 -0.506 -3.426 -1.746 0.00 0.00 -0.225 NA ATOM 4 C LIG 1 -0.041 -3.349 -0.477 0.00 0.00 +0.189 A ATOM 5 N LIG 1 0.199 -4.544 0.213 0.00 0.00 -0.154 N ATOM 6 H LIG 1 -0.060 -5.414 -0.241 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 0.746 -4.564 1.474 0.00 0.00 +0.291 C ATOM 8 O LIG 1 0.908 -5.588 2.135 0.00 0.00 -0.269 OA ATOM 9 C LIG 1 1.229 -3.210 1.960 0.00 0.00 +0.292 C ATOM 10 O LIG 1 0.574 -2.054 1.478 0.00 0.00 -0.463 OA ATOM 11 C LIG 1 0.163 -2.144 0.182 0.00 0.00 +0.172 A ATOM 12 C LIG 1 -0.132 -0.961 -0.489 0.00 0.00 +0.042 A ENDROOT TORSDOF 0 ENDMDL MODEL 6004 REMARK Name = DCSD006643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.024 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.155 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.119 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.247 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.059 A ATOM 6 C LIG 1 0.982 -2.132 4.756 0.00 0.00 +0.052 C ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.016 A ENDROOT BRANCH 2 8 ATOM 8 S LIG 1 -0.139 0.254 -0.590 0.00 0.00 +0.142 S ATOM 9 O LIG 1 0.486 1.587 -0.560 0.00 0.00 -0.140 OA ATOM 10 O LIG 1 -1.609 0.298 -0.681 0.00 0.00 -0.140 OA ATOM 11 O LIG 1 0.480 -0.689 -1.536 0.00 0.00 -0.043 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 6005 REMARK Name = DCSD006644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.233 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.142 A ATOM 5 CL LIG 1 0.945 -2.270 4.952 0.00 0.00 -0.061 Cl ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.100 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.008 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 2.898 -0.242 3.624 0.00 0.00 +0.421 C ATOM 9 F LIG 1 3.707 -1.312 3.876 0.00 0.00 -0.166 F ATOM 10 F LIG 1 2.669 0.338 4.840 0.00 0.00 -0.166 F ATOM 11 F LIG 1 3.676 0.652 2.944 0.00 0.00 -0.166 F ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 6006 REMARK Name = DCSD006645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.064 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.279 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.200 NA ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.177 A ATOM 5 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.305 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.054 A ATOM 7 C LIG 1 2.368 0.897 1.070 0.00 0.00 +0.038 C ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -0.089 0.117 -0.302 0.00 0.00 +0.082 N ATOM 9 O LIG 1 0.308 -0.484 -1.330 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 -0.757 1.177 -0.368 0.00 0.00 -0.576 OA ENDBRANCH 5 8 BRANCH 2 11 ATOM 11 O LIG 1 0.968 -2.075 4.649 0.00 0.00 -0.265 OA ATOM 12 H LIG 1 1.804 -1.744 5.003 0.00 0.00 +0.000 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 6007 REMARK Name = DCSD006648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.274 -3.479 -0.646 0.00 0.00 -0.293 N ATOM 2 C LIG 1 0.898 -2.789 -1.200 0.00 0.00 +0.093 C ATOM 3 C LIG 1 0.485 -1.868 -2.347 0.00 0.00 +0.031 C ATOM 4 C LIG 1 -0.652 -0.921 -1.968 0.00 0.00 +0.082 C ATOM 5 C LIG 1 -1.813 -1.678 -1.327 0.00 0.00 +0.031 C ATOM 6 C LIG 1 -1.379 -2.624 -0.205 0.00 0.00 +0.093 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 0.093 -7.080 -0.132 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -0.122 -5.867 -0.776 0.00 0.00 +0.089 A ATOM 9 CL LIG 1 -0.451 -5.860 -2.467 0.00 0.00 -0.079 Cl ATOM 10 C LIG 1 -0.060 -4.710 -0.016 0.00 0.00 +0.142 A ATOM 11 N LIG 1 0.197 -4.689 1.312 0.00 0.00 -0.228 NA ATOM 12 C LIG 1 0.401 -5.888 1.903 0.00 0.00 +0.104 A ATOM 13 C LIG 1 0.360 -7.100 1.232 0.00 0.00 +0.091 A BRANCH 13 14 ATOM 14 C LIG 1 0.594 -8.381 1.950 0.00 0.00 +0.420 C ATOM 15 F LIG 1 -0.310 -8.600 2.951 0.00 0.00 -0.166 F ATOM 16 F LIG 1 1.823 -8.462 2.546 0.00 0.00 -0.166 F ATOM 17 F LIG 1 0.520 -9.485 1.146 0.00 0.00 -0.166 F ENDBRANCH 13 14 ENDBRANCH 1 10 BRANCH 4 18 ATOM 18 C LIG 1 -0.150 0.174 -1.074 0.00 0.00 +0.241 C ATOM 19 O LIG 1 1.023 0.174 -0.718 0.00 0.00 -0.273 OA ATOM 20 N LIG 1 -1.111 1.106 -0.732 0.00 0.00 -0.203 N ATOM 21 H LIG 1 -2.051 0.988 -1.098 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 C LIG 1 -0.843 2.242 0.121 0.00 0.00 +0.151 C BRANCH 22 23 ATOM 23 C LIG 1 -1.097 1.863 1.568 0.00 0.00 +0.205 C BRANCH 23 24 ATOM 24 O LIG 1 -2.462 1.499 1.729 0.00 0.00 -0.218 OA ATOM 25 H LIG 1 -2.581 1.265 2.663 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 4 18 TORSDOF 6 ENDMDL MODEL 6008 REMARK Name = DCSD006649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.064 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.177 A ATOM 3 F LIG 1 2.767 -0.293 3.565 0.00 0.00 -0.201 F ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.198 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.130 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.162 A ATOM 8 F LIG 1 -0.053 0.098 -0.228 0.00 0.00 -0.203 F ENDROOT BRANCH 4 9 ATOM 9 N LIG 1 1.011 -2.075 4.692 0.00 0.00 -0.105 N ATOM 10 H LIG 1 0.387 -2.756 5.067 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 1.872 -1.847 5.138 0.00 0.00 +0.000 HD ENDBRANCH 4 9 TORSDOF 1 ENDMDL MODEL 6009 REMARK Name = DCSD006650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.052 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.057 A ATOM 3 BR LIG 1 3.215 -0.175 3.851 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.106 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.238 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.141 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.215 A ENDROOT BRANCH 7 8 ATOM 8 O LIG 1 -0.057 0.104 -0.245 0.00 0.00 -0.285 OA ATOM 9 H LIG 1 0.645 0.715 -0.525 0.00 0.00 +0.000 HD ENDBRANCH 7 8 TORSDOF 1 ENDMDL MODEL 6010 REMARK Name = DCSD006651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.022 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.108 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.117 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.116 A ATOM 6 BR LIG 1 1.071 -2.285 5.124 0.00 0.00 -0.028 Br ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.027 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -0.067 0.123 -0.288 0.00 0.00 -0.126 N ATOM 9 H LIG 1 -0.933 -0.109 -0.736 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 0.547 0.810 -0.685 0.00 0.00 +0.000 HD ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 6011 REMARK Name = DCSD006652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.007 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.061 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.103 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.138 A ATOM 6 CL LIG 1 0.973 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.031 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.078 0.143 -0.330 0.00 0.00 +0.236 C ATOM 9 O LIG 1 -1.097 -0.141 -0.968 0.00 0.00 -0.283 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 6012 REMARK Name = DCSD006653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.030 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.064 A ATOM 3 BR LIG 1 3.241 -0.124 3.797 0.00 0.00 -0.046 Br ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.145 A ATOM 5 CL LIG 1 0.916 -2.284 4.951 0.00 0.00 -0.061 Cl ATOM 6 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 7 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.120 A ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.142 A ENDROOT BRANCH 8 9 ATOM 9 S LIG 1 -0.138 0.253 -0.590 0.00 0.00 +0.082 S ATOM 10 CL LIG 1 -1.202 1.937 -0.113 0.00 0.00 +0.060 Cl ATOM 11 O LIG 1 1.074 0.743 -1.224 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -1.066 -0.623 -1.286 0.00 0.00 -0.153 OA ENDBRANCH 8 9 TORSDOF 1 ENDMDL MODEL 6013 REMARK Name = DCSD006654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.018 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.089 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.326 0.097 2.636 0.00 0.00 -0.128 N ATOM 8 H LIG 1 -0.321 0.117 3.636 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -1.038 0.563 2.111 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.244 -0.111 0.00 0.00 +0.053 C BRANCH 10 11 ATOM 11 C LIG 1 3.777 -3.609 -0.699 0.00 0.00 -0.015 A ATOM 12 C LIG 1 4.212 -4.759 -0.050 0.00 0.00 +0.017 A ATOM 13 C LIG 1 3.915 -5.982 -0.629 0.00 0.00 +0.099 A ATOM 14 N LIG 1 3.229 -6.126 -1.785 0.00 0.00 -0.242 NA ATOM 15 C LIG 1 2.822 -4.986 -2.387 0.00 0.00 +0.099 A ATOM 16 C LIG 1 3.068 -3.716 -1.890 0.00 0.00 +0.017 A ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 6014 REMARK Name = DCSD006655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.004 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.036 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.154 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.227 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.005 -2.068 4.677 0.00 0.00 -0.160 N ATOM 8 H LIG 1 1.878 -1.768 5.121 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.235 -2.983 5.402 0.00 0.00 +0.247 C ATOM 10 O LIG 1 -0.837 -3.482 5.077 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 0.884 -3.336 6.717 0.00 0.00 +0.097 C ENDBRANCH 3 7 TORSDOF 1 ENDMDL MODEL 6015 REMARK Name = DCSD006656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.244 NA ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.081 A ATOM 5 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.020 A ATOM 7 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.089 A ATOM 8 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.003 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 1.527 2.157 -0.279 0.00 0.00 -0.128 N ATOM 12 H LIG 1 1.994 3.038 -0.365 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.018 1.337 0.020 0.00 0.00 +0.000 HD ENDBRANCH 7 11 TORSDOF 1 ENDMDL MODEL 6016 REMARK Name = DCSD006657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 -0.000 A ATOM 3 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.080 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.099 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.021 A ATOM 8 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.018 A ATOM 10 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -2.616 -0.473 -0.242 0.00 0.00 +0.210 C BRANCH 11 12 ATOM 12 O LIG 1 -3.299 -0.456 1.002 0.00 0.00 -0.215 OA ATOM 13 H LIG 1 -3.728 -1.321 1.099 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 6017 REMARK Name = DCSD006658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.352 0.109 2.651 0.00 0.00 +0.111 A ATOM 2 S LIG 1 -1.099 1.497 1.974 0.00 0.00 -0.066 S ATOM 3 C LIG 1 -2.194 1.522 3.293 0.00 0.00 +0.056 A ATOM 4 C LIG 1 -1.912 0.477 4.148 0.00 0.00 +0.088 A ATOM 5 N LIG 1 -0.856 -0.335 3.782 0.00 0.00 -0.238 NA ENDROOT BRANCH 1 10 ATOM 6 C LIG 1 2.559 -0.308 0.348 0.00 0.00 +0.001 A ATOM 7 C LIG 1 2.921 -1.630 0.608 0.00 0.00 +0.018 A ATOM 8 C LIG 1 2.205 -2.379 1.542 0.00 0.00 +0.089 A ATOM 9 C LIG 1 1.126 -1.806 2.215 0.00 0.00 +0.020 A ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.025 A ATOM 11 C LIG 1 1.480 0.265 1.021 0.00 0.00 +0.002 A BRANCH 8 12 ATOM 12 N LIG 1 2.572 -3.715 1.804 0.00 0.00 -0.128 N ATOM 13 H LIG 1 2.022 -4.255 2.441 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 3.317 -4.128 1.281 0.00 0.00 +0.000 HD ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 4 15 ATOM 15 C LIG 1 -2.661 0.239 5.348 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -2.804 -1.056 5.836 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -3.538 -1.233 6.998 0.00 0.00 +0.099 A ATOM 18 N LIG 1 -4.122 -0.226 7.686 0.00 0.00 -0.242 NA ATOM 19 C LIG 1 -3.961 1.018 7.181 0.00 0.00 +0.099 A ATOM 20 C LIG 1 -3.247 1.301 6.028 0.00 0.00 +0.022 A ENDBRANCH 4 15 TORSDOF 3 ENDMDL MODEL 6018 REMARK Name = DCSD006659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.807 -0.290 3.603 0.00 0.00 -0.188 N ATOM 2 H LIG 1 2.727 -0.323 4.627 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.241 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.115 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.092 A ATOM 8 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.020 A ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 C LIG 1 4.067 0.105 3.181 0.00 0.00 +0.196 C ATOM 10 S LIG 1 5.037 1.064 4.158 0.00 0.00 -0.013 S BRANCH 9 11 ATOM 11 N LIG 1 4.537 -0.341 1.984 0.00 0.00 -0.102 N ATOM 12 H LIG 1 5.415 -0.035 1.584 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.948 -0.901 1.376 0.00 0.00 +0.000 HD ENDBRANCH 9 11 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 6019 REMARK Name = DCSD006660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.105 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.178 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.387 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.147 A ATOM 6 CL LIG 1 3.102 -0.166 3.716 0.00 0.00 -0.074 Cl ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.021 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 1.010 -2.083 4.707 0.00 0.00 +0.102 N ATOM 9 O LIG 1 0.594 -1.487 5.722 0.00 0.00 +0.043 OA ATOM 10 O LIG 1 1.659 -3.148 4.759 0.00 0.00 -0.575 OA ENDBRANCH 4 8 TORSDOF 1 ENDMDL MODEL 6020 REMARK Name = DCSD006661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.069 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.268 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.347 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.177 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.236 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.103 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.825 -0.296 3.630 0.00 0.00 +0.086 N ATOM 8 O LIG 1 2.796 0.675 4.425 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 3.859 -0.987 3.461 0.00 0.00 -0.576 OA ENDBRANCH 3 7 BRANCH 2 10 ATOM 10 O LIG 1 2.249 0.818 1.079 0.00 0.00 -0.280 OA ATOM 11 H LIG 1 1.910 1.103 0.215 0.00 0.00 +0.000 HD ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 6021 REMARK Name = DCSD006662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.093 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.083 A ATOM 3 CL LIG 1 -0.134 0.246 -0.566 0.00 0.00 -0.080 Cl ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.114 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.349 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.348 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 2.834 -0.269 3.602 0.00 0.00 +0.086 N ATOM 9 O LIG 1 3.874 -0.948 3.423 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 2.807 0.713 4.383 0.00 0.00 -0.576 OA ENDBRANCH 7 8 BRANCH 6 11 ATOM 11 O LIG 1 0.948 -2.087 4.648 0.00 0.00 -0.258 OA ATOM 12 H LIG 1 0.218 -2.682 4.866 0.00 0.00 +0.000 HD ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 6022 REMARK Name = DCSD006663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.087 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.109 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.247 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.059 A ATOM 5 C LIG 1 0.981 -2.130 4.757 0.00 0.00 +0.052 C ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.013 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -0.072 0.132 -0.307 0.00 0.00 +0.102 C ATOM 9 N LIG 1 -0.315 0.582 -1.350 0.00 0.00 -0.191 NA ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 6023 REMARK Name = DCSD006664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.362 -1.284 0.293 0.00 0.00 +0.267 C ATOM 2 O LIG 1 3.412 -1.925 0.331 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 1.082 -1.829 0.178 0.00 0.00 -0.270 N ATOM 4 C LIG 1 0.909 -3.281 0.168 0.00 0.00 +0.126 C ATOM 5 C LIG 1 -0.017 -3.698 -0.965 0.00 0.00 +0.164 C ATOM 6 O LIG 1 -1.259 -2.996 -0.870 0.00 0.00 -0.350 OA ATOM 7 C LIG 1 -1.062 -1.585 -0.993 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -0.173 -1.070 0.134 0.00 0.00 +0.126 C ENDROOT BRANCH 1 14 ATOM 9 C LIG 1 3.296 2.258 -0.433 0.00 0.00 +0.010 A ATOM 10 C LIG 1 2.667 2.887 0.636 0.00 0.00 +0.054 A ATOM 11 BR LIG 1 2.762 4.755 0.854 0.00 0.00 -0.047 Br ATOM 12 C LIG 1 1.970 2.097 1.535 0.00 0.00 +0.106 A ATOM 13 N LIG 1 1.863 0.753 1.437 0.00 0.00 -0.239 NA ATOM 14 C LIG 1 2.487 0.176 0.386 0.00 0.00 +0.135 A ATOM 15 C LIG 1 3.208 0.876 -0.568 0.00 0.00 +0.024 A ENDBRANCH 1 14 TORSDOF 1 ENDMDL MODEL 6024 REMARK Name = DCSD006665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.144 A ATOM 5 CL LIG 1 0.901 -2.294 4.950 0.00 0.00 -0.061 Cl ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.059 A ATOM 7 I LIG 1 3.413 -0.061 3.868 0.00 0.00 -0.040 I ATOM 8 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.010 A ENDROOT TORSDOF 0 ENDMDL MODEL 6025 REMARK Name = DCSD006666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.488 1.089 1.110 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.743 1.902 2.216 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.705 2.270 3.087 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -0.602 1.806 2.831 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -1.608 2.192 3.719 0.00 0.00 +0.070 A ATOM 6 N LIG 1 -1.412 2.978 4.802 0.00 0.00 -0.247 NA ATOM 7 C LIG 1 -0.149 3.402 5.016 0.00 0.00 +0.099 A ATOM 8 C LIG 1 -0.847 0.988 1.716 0.00 0.00 +0.001 A ATOM 9 C LIG 1 0.929 3.084 4.203 0.00 0.00 +0.021 A ATOM 10 C LIG 1 0.196 0.633 0.861 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -3.024 1.749 3.527 0.00 0.00 +0.113 C ATOM 12 BR LIG 1 -3.183 -0.128 4.006 0.00 0.00 -0.074 Br ENDBRANCH 5 11 TORSDOF 1 ENDMDL MODEL 6026 REMARK Name = DCSD006667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.102 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.209 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.242 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.142 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.024 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 2.822 -0.276 3.598 0.00 0.00 -0.123 N ATOM 8 H LIG 1 3.022 -0.719 4.474 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.488 0.338 3.168 0.00 0.00 +0.000 HD ENDBRANCH 5 7 BRANCH 4 10 ATOM 10 O LIG 1 0.953 -2.087 4.647 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -0.036 -2.994 5.119 0.00 0.00 +0.254 C ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 6027 REMARK Name = DCSD006668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.087 A ATOM 4 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.279 A ATOM 6 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.056 A ATOM 8 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.140 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 -0.016 A ATOM 10 C LIG 1 -2.074 5.659 -1.542 0.00 0.00 +0.031 C ATOM 11 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.037 A ENDROOT BRANCH 5 12 ATOM 12 O LIG 1 -6.037 2.886 -1.449 0.00 0.00 -0.265 OA ATOM 13 H LIG 1 -6.415 3.743 -1.692 0.00 0.00 +0.000 HD ENDBRANCH 5 12 BRANCH 8 14 ATOM 14 O LIG 1 0.139 -0.227 0.069 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 1.552 -0.102 0.229 0.00 0.00 +0.253 C ENDBRANCH 8 14 TORSDOF 2 ENDMDL MODEL 6028 REMARK Name = DCSD006669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.013 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.109 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.279 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.063 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.080 0.147 -0.346 0.00 0.00 +0.389 C ATOM 8 O LIG 1 0.749 0.983 -0.873 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -1.169 -0.207 -0.939 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 0.968 -2.075 4.649 0.00 0.00 -0.265 OA ATOM 11 H LIG 1 1.805 -1.743 5.003 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 6029 REMARK Name = DCSD006670 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.126 4.426 -2.082 0.00 0.00 +0.005 A ATOM 2 C LIG 1 4.342 3.958 -1.575 0.00 0.00 +0.053 A ATOM 3 C LIG 1 5.530 4.671 -1.784 0.00 0.00 +0.142 A ATOM 4 C LIG 1 6.729 4.197 -1.277 0.00 0.00 +0.058 A ATOM 5 C LIG 1 6.694 3.013 -0.572 0.00 0.00 +0.102 A ATOM 6 N LIG 1 5.569 2.297 -0.349 0.00 0.00 -0.242 NA ATOM 7 C LIG 1 4.397 2.752 -0.840 0.00 0.00 +0.102 A ATOM 8 C LIG 1 3.227 2.028 -0.621 0.00 0.00 +0.102 A ATOM 9 N LIG 1 3.271 0.876 0.080 0.00 0.00 -0.242 NA ATOM 10 C LIG 1 2.125 0.187 0.281 0.00 0.00 +0.102 A ATOM 11 C LIG 1 0.892 0.586 -0.187 0.00 0.00 +0.058 A ATOM 12 C LIG 1 0.837 1.769 -0.908 0.00 0.00 +0.142 A ATOM 13 C LIG 1 2.003 2.511 -1.138 0.00 0.00 +0.053 A ATOM 14 C LIG 1 1.961 3.705 -1.864 0.00 0.00 +0.005 A ENDROOT BRANCH 3 15 ATOM 15 O LIG 1 5.548 5.843 -2.485 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 5.755 5.750 -3.892 0.00 0.00 +0.253 C ENDBRANCH 3 15 BRANCH 12 17 ATOM 17 O LIG 1 -0.378 2.178 -1.379 0.00 0.00 -0.471 OA ATOM 18 C LIG 1 -1.151 3.017 -0.526 0.00 0.00 +0.253 C ENDBRANCH 12 17 TORSDOF 2 ENDMDL MODEL 6030 REMARK Name = DCSD006673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.009 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.105 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.248 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.059 A ATOM 6 C LIG 1 0.981 -2.130 4.757 0.00 0.00 +0.052 C ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.015 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.081 0.149 -0.346 0.00 0.00 +0.389 C ATOM 9 O LIG 1 0.747 0.985 -0.872 0.00 0.00 -0.240 OA ATOM 10 O LIG 1 -1.169 -0.206 -0.939 0.00 0.00 -0.240 OA ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 6031 REMARK Name = DCSD006674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.097 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.247 NA ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.074 A ATOM 4 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.027 A ATOM 5 C LIG 1 2.891 -0.262 3.648 0.00 0.00 +0.035 C ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.133 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.031 A ATOM 8 C LIG 1 -0.102 0.146 -0.365 0.00 0.00 +0.036 C ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 0.960 -2.143 4.757 0.00 0.00 +0.140 C ATOM 10 CL LIG 1 0.641 -0.976 6.059 0.00 0.00 -0.107 Cl ENDBRANCH 3 9 BRANCH 6 11 ATOM 11 O LIG 1 2.263 0.816 1.095 0.00 0.00 -0.472 OA ATOM 12 C LIG 1 2.062 2.197 1.388 0.00 0.00 +0.252 C ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 6032 REMARK Name = DCSD006675 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.079 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.309 A ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.174 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.231 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.117 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.070 0.129 -0.299 0.00 0.00 +0.083 N ATOM 8 O LIG 1 -1.130 -0.214 -0.880 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 0.734 0.944 -0.815 0.00 0.00 -0.576 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 S LIG 1 1.030 -2.254 5.017 0.00 0.00 -0.030 S ATOM 11 H LIG 1 2.201 -1.649 5.265 0.00 0.00 +0.000 HD ENDBRANCH 5 10 TORSDOF 2 ENDMDL MODEL 6033 REMARK Name = DCSD006676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.028 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.039 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.028 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.099 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ENDROOT BRANCH 2 7 ATOM 7 S LIG 1 2.533 1.087 0.927 0.00 0.00 -0.051 S ATOM 8 H LIG 1 1.855 1.310 -0.209 0.00 0.00 +0.000 HD ENDBRANCH 2 7 TORSDOF 1 ENDMDL MODEL 6034 REMARK Name = DCSD006677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.038 A ATOM 2 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.090 A ATOM 3 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.100 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.295 0.846 1.078 0.00 0.00 -0.130 N ATOM 8 H LIG 1 2.072 1.229 0.170 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 N LIG 1 3.569 1.007 1.569 0.00 0.00 +0.004 NA ATOM 10 H LIG 1 4.227 0.609 0.900 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 3.774 2.005 1.605 0.00 0.00 +0.000 HD ENDBRANCH 7 9 ENDBRANCH 2 7 TORSDOF 2 ENDMDL MODEL 6035 REMARK Name = DCSD006678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.082 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.347 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.348 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.207 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.063 A ATOM 6 C LIG 1 -1.887 -1.722 0.880 0.00 0.00 +0.052 C ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 2.835 -0.270 3.601 0.00 0.00 +0.086 N ATOM 9 O LIG 1 3.875 -0.950 3.420 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 2.809 0.711 4.383 0.00 0.00 -0.576 OA ENDBRANCH 2 8 BRANCH 3 11 ATOM 11 O LIG 1 0.949 -2.087 4.648 0.00 0.00 -0.258 OA ATOM 12 H LIG 1 0.218 -2.682 4.866 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 6036 REMARK Name = DCSD006679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.047 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.222 A ATOM 3 F LIG 1 0.973 -2.058 4.624 0.00 0.00 -0.183 F ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.215 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.119 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.104 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.365 0.898 1.066 0.00 0.00 +0.033 C ENDROOT BRANCH 6 9 ATOM 9 N LIG 1 -0.083 0.115 -0.290 0.00 0.00 -0.127 N ATOM 10 H LIG 1 0.570 0.730 -0.737 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -0.906 -0.199 -0.769 0.00 0.00 +0.000 HD ENDBRANCH 6 9 TORSDOF 1 ENDMDL MODEL 6037 REMARK Name = DCSD006680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.006 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.053 A ATOM 3 BR LIG 1 3.215 -0.174 3.849 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.105 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.095 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.009 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 -0.086 0.156 -0.362 0.00 0.00 +0.142 C BRANCH 8 9 ATOM 9 C LIG 1 -0.893 1.444 -0.195 0.00 0.00 +0.369 C ATOM 10 O LIG 1 -2.057 1.417 -0.686 0.00 0.00 -0.245 OA ATOM 11 O LIG 1 -0.299 2.375 0.418 0.00 0.00 -0.245 OA ENDBRANCH 8 9 ENDBRANCH 7 8 TORSDOF 2 ENDMDL MODEL 6038 REMARK Name = DCSD006682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.488 1.089 1.110 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.743 1.902 2.216 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.705 2.270 3.087 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.602 1.806 2.831 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -1.608 2.192 3.719 0.00 0.00 +0.138 A ATOM 6 CL LIG 1 -3.261 1.720 3.561 0.00 0.00 -0.061 Cl ATOM 7 N LIG 1 -1.412 2.978 4.802 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -0.149 3.402 5.016 0.00 0.00 +0.100 A ATOM 9 C LIG 1 -0.847 0.988 1.716 0.00 0.00 +0.002 A ATOM 10 C LIG 1 0.929 3.084 4.203 0.00 0.00 +0.021 A ATOM 11 C LIG 1 0.196 0.633 0.861 0.00 0.00 +0.000 A ENDROOT TORSDOF 0 ENDMDL MODEL 6039 REMARK Name = DCSD006683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.939 -2.130 4.710 0.00 0.00 +0.494 C ATOM 2 N LIG 1 0.038 -2.995 5.210 0.00 0.00 +0.206 N ATOM 3 H LIG 1 0.168 -3.430 6.117 0.00 0.00 +0.000 HD ATOM 4 H LIG 1 -0.801 -3.222 4.689 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.027 A ATOM 7 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.178 A ATOM 8 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.236 NA ATOM 9 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.099 A ATOM 10 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.021 A ENDBRANCH 1 7 BRANCH 1 11 ATOM 11 N LIG 1 2.037 -1.845 5.433 0.00 0.00 +0.206 N ATOM 12 H LIG 1 2.201 -2.272 6.338 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 2.734 -1.200 5.078 0.00 0.00 +0.000 HD ENDBRANCH 1 11 TORSDOF 2 ENDMDL MODEL 6040 REMARK Name = DCSD006685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.046 -2.229 -0.094 0.00 0.00 +0.007 C ATOM 8 C LIG 1 4.405 -1.955 -1.368 0.00 0.00 +0.082 C BRANCH 8 9 ATOM 9 C LIG 1 5.581 -2.623 -1.970 0.00 0.00 +0.342 C ATOM 10 O LIG 1 6.297 -3.438 -1.409 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 5.707 -2.166 -3.245 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 6.802 -2.710 -3.989 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 4 7 BRANCH 1 13 ATOM 13 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA BRANCH 13 14 ATOM 14 C LIG 1 -1.313 0.666 1.814 0.00 0.00 +0.232 C BRANCH 14 18 ATOM 15 C LIG 1 -4.306 2.340 4.391 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -3.223 3.118 3.983 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -2.250 2.574 3.145 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -2.360 1.251 2.715 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -3.444 0.473 3.123 0.00 0.00 -0.001 A ATOM 20 C LIG 1 -4.417 1.018 3.961 0.00 0.00 -0.000 A ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 6041 REMARK Name = DCSD006686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.400 -2.352 -3.424 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.319 -1.304 -3.382 0.00 0.00 +0.039 A ATOM 3 C LIG 1 1.972 -0.901 -4.547 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.706 -1.547 -5.755 0.00 0.00 +0.006 A ATOM 5 C LIG 1 0.786 -2.595 -5.797 0.00 0.00 +0.076 A ATOM 6 C LIG 1 0.134 -2.998 -4.631 0.00 0.00 +0.006 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.605 -0.613 -2.090 0.00 0.00 +0.195 C ATOM 8 O LIG 1 1.930 0.582 -2.140 0.00 0.00 -0.287 OA BRANCH 7 9 ATOM 9 C LIG 1 1.513 -1.293 -0.805 0.00 0.00 +0.035 A ATOM 10 C LIG 1 0.642 -0.857 0.179 0.00 0.00 -0.019 A ATOM 11 C LIG 1 -0.256 0.316 -0.044 0.00 0.00 +0.031 C ATOM 12 C LIG 1 0.595 -1.522 1.403 0.00 0.00 -0.009 A ATOM 13 C LIG 1 1.419 -2.636 1.677 0.00 0.00 -0.027 A ATOM 14 C LIG 1 1.320 -3.318 3.048 0.00 0.00 +0.019 C ATOM 15 C LIG 1 -0.012 -4.098 3.117 0.00 0.00 +0.004 C ATOM 16 C LIG 1 1.344 -2.292 4.206 0.00 0.00 +0.004 C ATOM 17 C LIG 1 2.504 -4.280 3.292 0.00 0.00 +0.004 C ATOM 18 C LIG 1 2.787 -5.155 2.083 0.00 0.00 +0.004 C ATOM 19 C LIG 1 3.198 -4.322 0.849 0.00 0.00 +0.019 C ATOM 20 C LIG 1 3.145 -5.282 -0.363 0.00 0.00 +0.004 C ATOM 21 C LIG 1 4.652 -3.825 1.011 0.00 0.00 +0.004 C ATOM 22 C LIG 1 2.282 -3.106 0.656 0.00 0.00 -0.027 A ATOM 23 C LIG 1 2.323 -2.402 -0.569 0.00 0.00 -0.002 A ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 24 ATOM 24 C LIG 1 0.510 -3.270 -7.055 0.00 0.00 +0.344 C ATOM 25 O LIG 1 0.576 -2.731 -8.167 0.00 0.00 -0.245 OA BRANCH 24 26 ATOM 26 O LIG 1 0.168 -4.579 -6.855 0.00 0.00 -0.405 OA BRANCH 26 27 ATOM 27 C LIG 1 -0.131 -5.373 -8.016 0.00 0.00 +0.433 C BRANCH 27 28 ATOM 28 O LIG 1 -1.444 -5.132 -8.549 0.00 0.00 -0.408 OA BRANCH 28 29 ATOM 29 C LIG 1 -2.496 -5.407 -7.722 0.00 0.00 +0.319 C ATOM 30 O LIG 1 -2.401 -5.836 -6.579 0.00 0.00 -0.250 OA BRANCH 29 31 ATOM 31 C LIG 1 -3.821 -5.084 -8.419 0.00 0.00 +0.090 C ATOM 32 C LIG 1 -4.990 -5.412 -7.477 0.00 0.00 +0.011 C ATOM 33 C LIG 1 -3.860 -3.589 -8.763 0.00 0.00 +0.011 C ATOM 34 C LIG 1 -3.956 -5.930 -9.693 0.00 0.00 +0.011 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 5 24 TORSDOF 8 ENDMDL MODEL 6042 REMARK Name = DCSD006687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.148 3.033 -0.315 0.00 0.00 +0.002 C ATOM 2 C LIG 1 1.439 2.923 0.948 0.00 0.00 +0.000 C ATOM 3 C LIG 1 0.904 1.758 1.353 0.00 0.00 +0.002 C ATOM 4 C LIG 1 1.069 0.521 0.526 0.00 0.00 +0.020 C ATOM 5 C LIG 1 1.208 0.956 -0.935 0.00 0.00 +0.060 C ATOM 6 N LIG 1 0.454 0.262 -1.726 0.00 0.00 -0.329 N ATOM 7 C LIG 1 0.272 0.319 -3.179 0.00 0.00 +0.130 C ATOM 8 C LIG 1 -0.375 -0.554 -0.926 0.00 0.00 +0.040 C ATOM 9 C LIG 1 -1.432 -1.471 -1.450 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -1.833 -2.514 -0.398 0.00 0.00 +0.020 C ATOM 11 C LIG 1 -2.068 -1.887 0.984 0.00 0.00 +0.119 C ATOM 12 C LIG 1 -0.834 -1.099 1.425 0.00 0.00 +0.179 C ATOM 13 O LIG 1 -0.486 -1.003 2.599 0.00 0.00 -0.291 OA ATOM 14 C LIG 1 -0.096 -0.386 0.369 0.00 0.00 +0.048 C ATOM 15 C LIG 1 2.057 2.105 -1.281 0.00 0.00 +0.017 C ENDROOT BRANCH 11 16 ATOM 16 C LIG 1 -2.426 -2.963 2.005 0.00 0.00 +0.147 C BRANCH 16 17 ATOM 17 N LIG 1 -2.667 -2.317 3.311 0.00 0.00 +0.387 N ATOM 18 H LIG 1 -1.797 -1.831 3.596 0.00 0.00 +0.000 HD ATOM 19 C LIG 1 -2.961 -3.311 4.412 0.00 0.00 +0.203 C ATOM 20 C LIG 1 -3.734 -1.248 3.250 0.00 0.00 +0.203 C ENDBRANCH 16 17 ENDBRANCH 11 16 TORSDOF 2 ENDMDL MODEL 6043 REMARK Name = DCSD006688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.513 -1.293 -0.805 0.00 0.00 +0.035 A ATOM 2 C LIG 1 0.642 -0.857 0.179 0.00 0.00 -0.019 A ATOM 3 C LIG 1 -0.256 0.316 -0.044 0.00 0.00 +0.031 C ATOM 4 C LIG 1 0.595 -1.522 1.403 0.00 0.00 -0.009 A ATOM 5 C LIG 1 1.419 -2.636 1.677 0.00 0.00 -0.027 A ATOM 6 C LIG 1 1.320 -3.318 3.048 0.00 0.00 +0.019 C ATOM 7 C LIG 1 -0.012 -4.098 3.117 0.00 0.00 +0.004 C ATOM 8 C LIG 1 1.344 -2.292 4.206 0.00 0.00 +0.004 C ATOM 9 C LIG 1 2.504 -4.280 3.292 0.00 0.00 +0.004 C ATOM 10 C LIG 1 2.787 -5.155 2.083 0.00 0.00 +0.004 C ATOM 11 C LIG 1 3.198 -4.322 0.849 0.00 0.00 +0.019 C ATOM 12 C LIG 1 3.145 -5.282 -0.363 0.00 0.00 +0.004 C ATOM 13 C LIG 1 4.652 -3.825 1.011 0.00 0.00 +0.004 C ATOM 14 C LIG 1 2.282 -3.106 0.656 0.00 0.00 -0.027 A ATOM 15 C LIG 1 2.323 -2.402 -0.569 0.00 0.00 -0.002 A ENDROOT BRANCH 1 16 ATOM 16 C LIG 1 1.605 -0.613 -2.090 0.00 0.00 +0.195 C ATOM 17 O LIG 1 1.930 0.582 -2.140 0.00 0.00 -0.287 OA BRANCH 16 19 ATOM 18 C LIG 1 0.400 -2.352 -3.424 0.00 0.00 +0.004 A ATOM 19 C LIG 1 1.319 -1.304 -3.382 0.00 0.00 +0.039 A ATOM 20 C LIG 1 1.972 -0.901 -4.548 0.00 0.00 +0.004 A ATOM 21 C LIG 1 1.705 -1.546 -5.755 0.00 0.00 +0.007 A ATOM 22 C LIG 1 0.786 -2.595 -5.797 0.00 0.00 +0.035 A ATOM 23 BR LIG 1 0.424 -3.469 -7.433 0.00 0.00 -0.049 Br ATOM 24 C LIG 1 0.133 -2.997 -4.632 0.00 0.00 +0.007 A ENDBRANCH 16 19 ENDBRANCH 1 16 TORSDOF 2 ENDMDL MODEL 6044 REMARK Name = DCSD006689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.072 -0.417 2.150 0.00 0.00 +0.202 C ATOM 2 N LIG 1 -0.973 -1.127 1.586 0.00 0.00 -0.204 NA ATOM 3 C LIG 1 -0.996 -1.305 0.292 0.00 0.00 +0.192 C ATOM 4 C LIG 1 0.142 -0.756 -0.530 0.00 0.00 +0.152 C ATOM 5 N LIG 1 -0.301 -0.263 -1.858 0.00 0.00 -0.219 NA ATOM 6 C LIG 1 0.178 0.938 -1.924 0.00 0.00 +0.180 C ATOM 7 N LIG 1 0.868 1.401 -0.618 0.00 0.00 -0.292 N ATOM 8 C LIG 1 0.722 0.419 0.188 0.00 0.00 +0.168 C ATOM 9 N LIG 1 0.916 0.355 1.528 0.00 0.00 -0.205 NA ENDROOT BRANCH 3 10 ATOM 10 N LIG 1 -1.978 -2.007 -0.357 0.00 0.00 -0.105 N ATOM 11 H LIG 1 -2.730 -2.371 0.181 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.901 -2.126 -1.340 0.00 0.00 +0.000 HD ENDBRANCH 3 10 BRANCH 7 13 ATOM 13 C LIG 1 1.350 2.760 -0.458 0.00 0.00 +0.144 C BRANCH 13 14 ATOM 14 C LIG 1 2.774 2.836 -0.969 0.00 0.00 +0.206 C BRANCH 14 15 ATOM 15 O LIG 1 3.594 1.967 -0.200 0.00 0.00 -0.218 OA ATOM 16 H LIG 1 4.494 2.043 -0.556 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 7 13 TORSDOF 4 ENDMDL MODEL 6045 REMARK Name = DCSD006690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.015 A ATOM 2 C LIG 1 5.263 -2.378 0.553 0.00 0.00 +0.089 A ATOM 3 C LIG 1 6.303 -2.954 -0.160 0.00 0.00 +0.064 A ATOM 4 N LIG 1 6.201 -3.376 -1.440 0.00 0.00 -0.254 NA ATOM 5 C LIG 1 4.997 -3.211 -2.032 0.00 0.00 +0.064 A ATOM 6 C LIG 1 3.896 -2.647 -1.407 0.00 0.00 +0.089 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 2.042 -2.437 1.332 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.001 A ATOM 9 C LIG 1 2.721 -0.251 0.558 0.00 0.00 +0.002 A ATOM 10 C LIG 1 1.642 0.322 1.231 0.00 0.00 +0.030 A ATOM 11 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 12 F LIG 1 -0.272 0.066 2.602 0.00 0.00 -0.204 F ATOM 13 C LIG 1 0.964 -1.864 2.006 0.00 0.00 +0.030 A ENDBRANCH 1 8 BRANCH 5 14 ATOM 14 C LIG 1 4.908 -3.684 -3.447 0.00 0.00 +0.041 C ATOM 15 C LIG 1 5.861 -2.918 -4.382 0.00 0.00 +0.006 C ATOM 16 C LIG 1 5.152 -5.198 -3.575 0.00 0.00 +0.006 C ENDBRANCH 5 14 BRANCH 3 17 ATOM 17 C LIG 1 7.643 -3.143 0.473 0.00 0.00 +0.041 C ATOM 18 C LIG 1 8.043 -4.627 0.567 0.00 0.00 +0.006 C ATOM 19 C LIG 1 8.748 -2.347 -0.246 0.00 0.00 +0.006 C ENDBRANCH 3 17 BRANCH 2 20 ATOM 20 C LIG 1 5.463 -1.946 1.933 0.00 0.00 +0.342 C ATOM 21 O LIG 1 5.847 -0.819 2.259 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 O LIG 1 5.171 -2.948 2.815 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 5.327 -2.645 4.205 0.00 0.00 +0.209 C ATOM 24 C LIG 1 4.960 -3.866 5.020 0.00 0.00 +0.051 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 2 20 BRANCH 6 25 ATOM 25 C LIG 1 2.631 -2.506 -2.123 0.00 0.00 +0.342 C ATOM 26 O LIG 1 2.318 -1.515 -2.791 0.00 0.00 -0.245 OA BRANCH 25 27 ATOM 27 O LIG 1 1.841 -3.608 -1.961 0.00 0.00 -0.445 OA BRANCH 27 28 ATOM 28 C LIG 1 0.570 -3.590 -2.619 0.00 0.00 +0.209 C ATOM 29 C LIG 1 -0.157 -4.885 -2.324 0.00 0.00 +0.051 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 6 25 TORSDOF 9 ENDMDL MODEL 6046 REMARK Name = DCSD006691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.321 -1.149 -0.501 0.00 0.00 +0.008 C ATOM 2 C LIG 1 0.976 0.100 -1.026 0.00 0.00 +0.166 C ATOM 3 C LIG 1 0.731 1.355 -0.243 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -0.645 1.761 -0.166 0.00 0.00 -0.350 OA ATOM 5 C LIG 1 -0.036 1.300 1.050 0.00 0.00 +0.150 C ATOM 6 C LIG 1 -0.575 -0.004 1.554 0.00 0.00 +0.065 C ATOM 7 C LIG 1 -0.365 -1.186 0.652 0.00 0.00 +0.054 C ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 -0.946 -2.471 1.052 0.00 0.00 +0.337 C ATOM 9 O LIG 1 -1.315 -3.322 0.259 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 O LIG 1 -0.989 -2.524 2.408 0.00 0.00 -0.446 OA BRANCH 10 11 ATOM 11 C LIG 1 -1.535 -3.727 2.957 0.00 0.00 +0.209 C ATOM 12 C LIG 1 -1.515 -3.634 4.467 0.00 0.00 +0.051 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 7 8 BRANCH 2 13 ATOM 13 O LIG 1 0.539 0.295 -2.371 0.00 0.00 -0.352 OA BRANCH 13 14 ATOM 14 C LIG 1 1.565 0.860 -3.171 0.00 0.00 +0.116 C BRANCH 14 15 ATOM 15 C LIG 1 2.400 -0.256 -3.811 0.00 0.00 +0.030 C ATOM 16 C LIG 1 3.540 0.277 -4.669 0.00 0.00 +0.003 C ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 0.916 1.736 -4.247 0.00 0.00 +0.030 C ATOM 18 C LIG 1 0.045 2.835 -3.652 0.00 0.00 +0.003 C ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 2 13 TORSDOF 7 ENDMDL MODEL 6047 REMARK Name = DCSD006692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.817 -0.709 -0.096 0.00 0.00 +0.039 A ATOM 2 C LIG 1 1.978 -0.348 -0.777 0.00 0.00 -0.001 A ATOM 3 C LIG 1 3.066 -1.239 -0.918 0.00 0.00 -0.027 A ATOM 4 C LIG 1 4.317 -0.775 -1.675 0.00 0.00 +0.019 C ATOM 5 C LIG 1 4.784 0.626 -1.212 0.00 0.00 +0.004 C ATOM 6 C LIG 1 3.985 -0.702 -3.182 0.00 0.00 +0.004 C ATOM 7 C LIG 1 5.509 -1.730 -1.445 0.00 0.00 +0.004 C ATOM 8 C LIG 1 5.102 -3.188 -1.572 0.00 0.00 +0.004 C ATOM 9 C LIG 1 4.057 -3.592 -0.508 0.00 0.00 +0.019 C ATOM 10 C LIG 1 4.742 -3.750 0.868 0.00 0.00 +0.004 C ATOM 11 C LIG 1 3.507 -4.973 -0.939 0.00 0.00 +0.004 C ATOM 12 C LIG 1 2.942 -2.546 -0.385 0.00 0.00 -0.027 A ATOM 13 C LIG 1 1.762 -2.878 0.317 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.712 -1.973 0.459 0.00 0.00 +0.003 A ENDROOT BRANCH 1 15 ATOM 15 C LIG 1 -0.279 0.238 0.034 0.00 0.00 +0.196 C ATOM 16 O LIG 1 -1.399 -0.034 -0.424 0.00 0.00 -0.287 OA BRANCH 15 18 ATOM 17 C LIG 1 0.806 1.707 1.745 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -0.119 1.560 0.712 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -0.895 2.648 0.311 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -0.745 3.882 0.944 0.00 0.00 +0.007 A ATOM 21 C LIG 1 0.180 4.028 1.978 0.00 0.00 +0.080 A ATOM 22 C LIG 1 0.956 2.941 2.378 0.00 0.00 +0.007 A BRANCH 21 23 ATOM 23 C LIG 1 0.339 5.330 2.646 0.00 0.00 +0.388 C ATOM 24 O LIG 1 1.200 5.438 3.596 0.00 0.00 -0.241 OA ATOM 25 O LIG 1 -0.390 6.319 2.257 0.00 0.00 -0.241 OA ENDBRANCH 21 23 ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 6048 REMARK Name = DCSD006693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.513 -1.293 -0.805 0.00 0.00 +0.035 A ATOM 2 C LIG 1 0.642 -0.857 0.179 0.00 0.00 -0.019 A ATOM 3 C LIG 1 -0.256 0.316 -0.044 0.00 0.00 +0.031 C ATOM 4 C LIG 1 0.595 -1.522 1.403 0.00 0.00 -0.009 A ATOM 5 C LIG 1 1.419 -2.636 1.677 0.00 0.00 -0.027 A ATOM 6 C LIG 1 1.320 -3.318 3.048 0.00 0.00 +0.019 C ATOM 7 C LIG 1 -0.012 -4.098 3.117 0.00 0.00 +0.004 C ATOM 8 C LIG 1 1.344 -2.292 4.206 0.00 0.00 +0.004 C ATOM 9 C LIG 1 2.504 -4.280 3.292 0.00 0.00 +0.004 C ATOM 10 C LIG 1 2.787 -5.155 2.083 0.00 0.00 +0.004 C ATOM 11 C LIG 1 3.198 -4.322 0.849 0.00 0.00 +0.019 C ATOM 12 C LIG 1 3.145 -5.282 -0.363 0.00 0.00 +0.004 C ATOM 13 C LIG 1 4.652 -3.825 1.011 0.00 0.00 +0.004 C ATOM 14 C LIG 1 2.282 -3.106 0.656 0.00 0.00 -0.027 A ATOM 15 C LIG 1 2.323 -2.402 -0.569 0.00 0.00 -0.002 A ENDROOT BRANCH 1 16 ATOM 16 C LIG 1 1.605 -0.613 -2.090 0.00 0.00 +0.195 C ATOM 17 O LIG 1 1.930 0.582 -2.140 0.00 0.00 -0.287 OA BRANCH 16 21 ATOM 18 C LIG 1 0.784 -2.595 -5.797 0.00 0.00 +0.069 A ATOM 19 C LIG 1 1.704 -1.546 -5.755 0.00 0.00 +0.010 A ATOM 20 C LIG 1 1.971 -0.901 -4.548 0.00 0.00 +0.004 A ATOM 21 C LIG 1 1.319 -1.304 -3.382 0.00 0.00 +0.039 A ATOM 22 C LIG 1 0.400 -2.352 -3.424 0.00 0.00 +0.004 A ATOM 23 C LIG 1 0.132 -2.997 -4.631 0.00 0.00 +0.010 A BRANCH 18 24 ATOM 24 C LIG 1 0.511 -3.256 -7.034 0.00 0.00 +0.100 C ATOM 25 N LIG 1 0.289 -3.793 -8.038 0.00 0.00 -0.191 NA ENDBRANCH 18 24 ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 3 ENDMDL MODEL 6049 REMARK Name = DCSD006694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.909 1.092 -0.181 0.00 0.00 +0.040 A ATOM 2 C LIG 1 1.887 1.117 -1.154 0.00 0.00 +0.176 A ATOM 3 O LIG 1 2.749 2.142 -1.395 0.00 0.00 -0.435 OA ATOM 4 C LIG 1 3.514 1.604 -2.494 0.00 0.00 +0.429 C ATOM 5 O LIG 1 3.091 0.283 -2.889 0.00 0.00 -0.435 OA ATOM 6 C LIG 1 2.083 0.060 -2.004 0.00 0.00 +0.176 A ATOM 7 C LIG 1 1.298 -1.070 -1.936 0.00 0.00 +0.036 A ATOM 8 C LIG 1 0.284 -1.128 -0.959 0.00 0.00 -0.017 A ATOM 9 C LIG 1 -0.644 -2.316 -0.961 0.00 0.00 +0.050 C ATOM 10 C LIG 1 -2.050 -1.846 -1.313 0.00 0.00 +0.117 C ATOM 11 N LIG 1 -2.714 -1.205 -0.198 0.00 0.00 -0.241 N ATOM 12 H LIG 1 -3.716 -1.366 -0.153 0.00 0.00 +0.000 HD ATOM 13 C LIG 1 -2.179 -0.552 0.903 0.00 0.00 +0.046 C ATOM 14 C LIG 1 -3.211 -0.392 2.011 0.00 0.00 +0.043 C ATOM 15 C LIG 1 -2.901 0.763 2.946 0.00 0.00 +0.014 C ATOM 16 C LIG 1 -1.514 0.593 3.514 0.00 0.00 +0.070 C ATOM 17 C LIG 1 -0.488 0.407 2.422 0.00 0.00 +0.174 C ATOM 18 O LIG 1 0.703 0.585 2.684 0.00 0.00 -0.291 OA ATOM 19 C LIG 1 -0.914 -0.082 1.050 0.00 0.00 +0.045 C ATOM 20 C LIG 1 0.097 -0.055 -0.049 0.00 0.00 +0.003 A ENDROOT TORSDOF 0 ENDMDL MODEL 6050 REMARK Name = DCSD006695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.624 -2.253 -3.530 0.00 0.00 -0.469 OA ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 0.455 0.031 -6.395 0.00 0.00 +0.010 A ATOM 3 C LIG 1 1.109 1.149 -5.876 0.00 0.00 +0.080 A ATOM 4 C LIG 1 1.600 1.126 -4.571 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.438 -0.014 -3.784 0.00 0.00 +0.037 A ATOM 6 C LIG 1 0.784 -1.132 -4.303 0.00 0.00 +0.139 A ATOM 7 C LIG 1 0.293 -1.109 -5.609 0.00 0.00 +0.037 A BRANCH 3 8 ATOM 8 C LIG 1 1.280 2.352 -6.706 0.00 0.00 +0.388 C ATOM 9 O LIG 1 0.817 2.348 -7.908 0.00 0.00 -0.241 OA ATOM 10 O LIG 1 1.887 3.371 -6.203 0.00 0.00 -0.241 OA ENDBRANCH 3 8 ENDBRANCH 1 6 BRANCH 1 11 ATOM 11 C LIG 1 -0.525 -3.049 -3.786 0.00 0.00 +0.268 C BRANCH 11 12 ATOM 12 C LIG 1 -0.956 -3.743 -2.509 0.00 0.00 +0.187 C BRANCH 12 13 ATOM 13 N LIG 1 -1.320 -2.708 -1.481 0.00 0.00 +0.380 N ATOM 14 H LIG 1 -0.647 -1.938 -1.594 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -1.163 -3.239 -0.076 0.00 0.00 +0.139 C ATOM 16 C LIG 1 -1.424 -2.119 0.921 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -2.792 -1.480 0.707 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -2.965 -1.015 -0.735 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -2.698 -2.139 -1.726 0.00 0.00 +0.139 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 6051 REMARK Name = DCSD006696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.046 -2.531 0.388 0.00 0.00 -0.201 N ATOM 2 H LIG 1 -1.009 -2.633 0.074 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.456 -3.379 1.367 0.00 0.00 +0.265 C ATOM 4 O LIG 1 1.621 -3.383 1.757 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.506 -4.354 1.942 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.044 -5.562 2.466 0.00 0.00 +0.045 A ATOM 7 C LIG 1 -0.947 -6.476 3.009 0.00 0.00 +0.176 A ATOM 8 C LIG 1 -2.310 -6.184 3.028 0.00 0.00 +0.206 A ATOM 9 C LIG 1 -2.772 -4.976 2.504 0.00 0.00 +0.176 A ATOM 10 C LIG 1 -1.869 -4.061 1.961 0.00 0.00 +0.045 A BRANCH 7 11 ATOM 11 O LIG 1 -0.483 -7.652 3.518 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 -0.395 -8.757 2.621 0.00 0.00 +0.253 C ENDBRANCH 7 11 BRANCH 8 13 ATOM 13 O LIG 1 -3.193 -7.078 3.558 0.00 0.00 -0.465 OA ATOM 14 C LIG 1 -3.479 -6.957 4.949 0.00 0.00 +0.253 C ENDBRANCH 8 13 BRANCH 9 15 ATOM 15 O LIG 1 -4.101 -4.677 2.518 0.00 0.00 -0.468 OA ATOM 16 C LIG 1 -4.489 -3.422 1.962 0.00 0.00 +0.253 C ENDBRANCH 9 15 ENDBRANCH 3 5 BRANCH 1 17 ATOM 17 C LIG 1 0.767 -1.550 -0.281 0.00 0.00 +0.120 C BRANCH 17 18 ATOM 18 C LIG 1 0.766 -0.199 0.444 0.00 0.00 +0.050 C BRANCH 18 20 ATOM 19 C LIG 1 -1.082 1.255 -0.421 0.00 0.00 -0.001 A ATOM 20 C LIG 1 -0.593 0.401 0.583 0.00 0.00 -0.017 A ATOM 21 C LIG 1 -1.368 0.111 1.708 0.00 0.00 +0.036 A ATOM 22 C LIG 1 -2.618 0.689 1.792 0.00 0.00 +0.176 A ATOM 23 O LIG 1 -3.509 0.523 2.807 0.00 0.00 -0.435 OA ATOM 24 C LIG 1 -4.601 1.348 2.353 0.00 0.00 +0.429 C ATOM 25 O LIG 1 -4.346 1.986 1.086 0.00 0.00 -0.435 OA ATOM 26 C LIG 1 -3.096 1.525 0.809 0.00 0.00 +0.176 A ATOM 27 C LIG 1 -2.351 1.828 -0.312 0.00 0.00 +0.040 A ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 7 ENDMDL MODEL 6052 REMARK Name = DCSD006697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.366 -1.990 -1.217 0.00 0.00 +0.265 C ATOM 2 O LIG 1 5.569 -2.070 -0.922 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 3.845 -0.972 -2.019 0.00 0.00 -0.201 N ATOM 4 H LIG 1 2.865 -0.993 -2.279 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 2.703 -3.728 3.343 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.029 -4.465 2.369 0.00 0.00 +0.000 A ATOM 7 C LIG 1 2.262 -4.232 1.004 0.00 0.00 +0.000 A ATOM 8 C LIG 1 3.192 -3.235 0.621 0.00 0.00 +0.004 A ATOM 9 C LIG 1 3.424 -3.002 -0.744 0.00 0.00 +0.055 A ATOM 10 C LIG 1 2.751 -3.740 -1.717 0.00 0.00 +0.005 A ATOM 11 C LIG 1 1.837 -4.719 -1.341 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.861 -2.502 1.615 0.00 0.00 +0.000 A ATOM 13 C LIG 1 1.593 -4.965 0.011 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.617 -2.748 2.966 0.00 0.00 +0.000 A ENDBRANCH 1 9 BRANCH 3 15 ATOM 15 C LIG 1 4.653 0.086 -2.582 0.00 0.00 +0.120 C BRANCH 15 16 ATOM 16 C LIG 1 4.208 1.472 -2.120 0.00 0.00 +0.050 C BRANCH 16 17 ATOM 17 C LIG 1 4.307 1.654 -0.626 0.00 0.00 -0.017 A ATOM 18 C LIG 1 3.218 1.331 0.187 0.00 0.00 +0.036 A ATOM 19 C LIG 1 3.356 1.515 1.547 0.00 0.00 +0.176 A ATOM 20 O LIG 1 2.408 1.258 2.488 0.00 0.00 -0.435 OA ATOM 21 C LIG 1 3.106 1.633 3.693 0.00 0.00 +0.429 C ATOM 22 O LIG 1 4.448 2.104 3.452 0.00 0.00 -0.435 OA ATOM 23 C LIG 1 4.521 1.998 2.097 0.00 0.00 +0.176 A ATOM 24 C LIG 1 5.612 2.325 1.318 0.00 0.00 +0.040 A ATOM 25 C LIG 1 5.498 2.148 -0.063 0.00 0.00 -0.001 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 3 15 TORSDOF 4 ENDMDL MODEL 6053 REMARK Name = DCSD006698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.764 0.558 0.915 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -1.223 -0.144 -0.182 0.00 0.00 +0.075 A ATOM 3 C LIG 1 -1.797 -1.339 -0.625 0.00 0.00 +0.294 A ATOM 4 C LIG 1 -2.907 -1.794 0.057 0.00 0.00 +0.128 A ATOM 5 C LIG 1 -3.720 -2.990 -0.161 0.00 0.00 +0.261 C ATOM 6 O LIG 1 -3.521 -3.813 -1.036 0.00 0.00 -0.269 OA ATOM 7 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.218 N ATOM 8 C LIG 1 -4.600 -1.848 1.623 0.00 0.00 +0.256 C ATOM 9 O LIG 1 -5.290 -1.501 2.563 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -3.439 -1.103 1.136 0.00 0.00 +0.064 A ATOM 11 C LIG 1 -2.889 0.078 1.590 0.00 0.00 +0.005 A ENDROOT BRANCH 3 12 ATOM 12 N LIG 1 -1.240 -2.031 -1.730 0.00 0.00 +0.081 N ATOM 13 O LIG 1 -1.649 -1.764 -2.886 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -0.350 -2.893 -1.524 0.00 0.00 -0.576 OA ENDBRANCH 3 12 BRANCH 7 15 ATOM 15 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.131 C BRANCH 15 16 ATOM 16 C LIG 1 -6.931 -3.676 0.105 0.00 0.00 +0.035 A ATOM 17 C LIG 1 -7.181 -4.366 -1.063 0.00 0.00 +0.174 A ATOM 18 O LIG 1 -6.411 -5.359 -1.585 0.00 0.00 -0.435 OA ATOM 19 C LIG 1 -7.154 -5.686 -2.778 0.00 0.00 +0.429 C ATOM 20 O LIG 1 -8.344 -4.889 -2.945 0.00 0.00 -0.435 OA ATOM 21 C LIG 1 -8.286 -4.098 -1.839 0.00 0.00 +0.176 A ATOM 22 C LIG 1 -9.200 -3.125 -1.491 0.00 0.00 +0.040 A ATOM 23 C LIG 1 -8.969 -2.411 -0.312 0.00 0.00 +0.003 A ATOM 24 C LIG 1 -7.841 -2.686 0.481 0.00 0.00 +0.001 A ENDBRANCH 15 16 ENDBRANCH 7 15 TORSDOF 3 ENDMDL MODEL 6054 REMARK Name = DCSD006699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.008 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.073 -2.244 -0.111 0.00 0.00 +0.176 C ATOM 8 O LIG 1 4.398 -3.600 0.221 0.00 0.00 -0.338 OA ATOM 9 C LIG 1 3.838 -3.368 -1.078 0.00 0.00 +0.245 C BRANCH 9 10 ATOM 10 C LIG 1 4.789 -3.611 -2.168 0.00 0.00 +0.347 C ATOM 11 O LIG 1 5.803 -4.286 -2.055 0.00 0.00 -0.247 OA BRANCH 10 12 ATOM 12 O LIG 1 4.363 -2.974 -3.296 0.00 0.00 -0.443 OA ATOM 13 C LIG 1 5.203 -3.128 -4.444 0.00 0.00 +0.256 C ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 4 7 BRANCH 1 14 ATOM 14 O LIG 1 -0.287 0.077 2.612 0.00 0.00 -0.471 OA BRANCH 14 15 ATOM 15 C LIG 1 -0.267 0.021 4.038 0.00 0.00 +0.232 C BRANCH 15 19 ATOM 16 C LIG 1 -3.838 1.845 5.562 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -3.819 0.480 5.279 0.00 0.00 -0.000 A ATOM 18 C LIG 1 -2.658 -0.114 4.784 0.00 0.00 -0.001 A ATOM 19 C LIG 1 -1.516 0.659 4.571 0.00 0.00 +0.021 A ATOM 20 C LIG 1 -1.536 2.025 4.854 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -2.697 2.618 5.349 0.00 0.00 -0.000 A ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 6055 REMARK Name = DCSD006700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.774 -3.681 1.312 0.00 0.00 -0.177 N ATOM 2 H LIG 1 0.730 -2.925 1.990 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.101 -3.469 0.113 0.00 0.00 +0.274 C ATOM 4 O LIG 1 0.033 -4.248 -0.836 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 2.971 -7.078 2.459 0.00 0.00 +0.072 A ATOM 6 C LIG 1 2.858 -5.994 3.329 0.00 0.00 +0.082 A ATOM 7 C LIG 1 2.130 -4.867 2.949 0.00 0.00 +0.021 A ATOM 8 C LIG 1 1.513 -4.824 1.698 0.00 0.00 +0.073 A ATOM 9 C LIG 1 1.626 -5.909 0.828 0.00 0.00 +0.017 A ATOM 10 C LIG 1 2.355 -7.036 1.208 0.00 0.00 +0.012 A BRANCH 6 11 ATOM 11 C LIG 1 3.504 -6.005 4.678 0.00 0.00 +0.419 C ATOM 12 F LIG 1 4.859 -6.146 4.606 0.00 0.00 -0.166 F ATOM 13 F LIG 1 3.069 -7.019 5.480 0.00 0.00 -0.166 F ATOM 14 F LIG 1 3.289 -4.863 5.393 0.00 0.00 -0.166 F ENDBRANCH 6 11 BRANCH 5 15 ATOM 15 C LIG 1 3.712 -8.246 2.827 0.00 0.00 +0.100 C ATOM 16 N LIG 1 4.313 -9.193 3.124 0.00 0.00 -0.191 NA ENDBRANCH 5 15 ENDBRANCH 1 8 BRANCH 3 17 ATOM 17 C LIG 1 -0.596 -2.095 0.052 0.00 0.00 +0.206 C ATOM 18 C LIG 1 0.446 -0.981 0.202 0.00 0.00 +0.043 C BRANCH 17 19 ATOM 19 O LIG 1 -1.147 -1.940 -1.256 0.00 0.00 -0.215 OA ATOM 20 H LIG 1 -1.777 -2.667 -1.375 0.00 0.00 +0.000 HD ENDBRANCH 17 19 BRANCH 17 21 ATOM 21 C LIG 1 -1.716 -1.913 1.090 0.00 0.00 +0.102 C BRANCH 21 22 ATOM 22 S LIG 1 -3.075 -3.115 0.896 0.00 0.00 -0.111 S BRANCH 22 23 ATOM 23 C LIG 1 -2.475 -4.407 1.938 0.00 0.00 +0.025 A ATOM 24 C LIG 1 -2.234 -5.675 1.409 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -1.760 -6.696 2.233 0.00 0.00 +0.030 A ATOM 26 C LIG 1 -1.528 -6.449 3.587 0.00 0.00 +0.140 A ATOM 27 F LIG 1 -1.074 -7.429 4.378 0.00 0.00 -0.204 F ATOM 28 C LIG 1 -1.770 -5.181 4.115 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -2.244 -4.160 3.291 0.00 0.00 +0.009 A ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 3 17 TORSDOF 8 ENDMDL MODEL 6056 REMARK Name = DCSD006701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.620 0.137 -2.085 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.591 0.132 -0.690 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -2.780 0.029 0.032 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -3.998 -0.070 -0.640 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -4.027 -0.065 -2.035 0.00 0.00 +0.055 A ATOM 6 C LIG 1 -2.838 0.038 -2.757 0.00 0.00 +0.005 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -5.297 -0.167 -2.736 0.00 0.00 +0.269 C ATOM 8 O LIG 1 -6.351 0.254 -2.239 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 -5.225 -0.734 -4.018 0.00 0.00 -0.175 N ATOM 10 H LIG 1 -4.302 -1.042 -4.314 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -6.271 -0.933 -4.954 0.00 0.00 +0.074 A ATOM 12 C LIG 1 -7.573 -0.543 -4.639 0.00 0.00 +0.017 A ATOM 13 C LIG 1 -8.602 -0.739 -5.560 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -8.329 -1.325 -6.796 0.00 0.00 +0.076 A ATOM 15 C LIG 1 -7.027 -1.716 -7.111 0.00 0.00 +0.008 A ATOM 16 C LIG 1 -5.998 -1.519 -6.189 0.00 0.00 +0.017 A BRANCH 14 17 ATOM 17 C LIG 1 -9.402 -1.530 -7.756 0.00 0.00 +0.341 C ATOM 18 O LIG 1 -9.253 -2.041 -8.874 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 O LIG 1 -10.602 -1.088 -7.272 0.00 0.00 -0.445 OA BRANCH 19 20 ATOM 20 C LIG 1 -11.740 -1.236 -8.128 0.00 0.00 +0.209 C ATOM 21 C LIG 1 -12.964 -0.694 -7.421 0.00 0.00 +0.051 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 5 7 BRANCH 2 22 ATOM 22 C LIG 1 -0.279 0.239 0.034 0.00 0.00 -0.000 C ATOM 23 C LIG 1 -0.138 1.309 0.863 0.00 0.00 +0.000 C BRANCH 22 24 ATOM 24 C LIG 1 0.817 -0.709 -0.096 0.00 0.00 -0.000 A ATOM 25 C LIG 1 0.628 -2.049 0.236 0.00 0.00 -0.005 A ATOM 26 C LIG 1 1.667 -2.999 0.116 0.00 0.00 -0.027 A ATOM 27 C LIG 1 1.389 -4.460 0.494 0.00 0.00 +0.019 C ATOM 28 C LIG 1 0.070 -4.976 -0.129 0.00 0.00 +0.004 C ATOM 29 C LIG 1 1.270 -4.560 2.031 0.00 0.00 +0.004 C ATOM 30 C LIG 1 2.506 -5.401 -0.009 0.00 0.00 +0.004 C ATOM 31 C LIG 1 3.890 -4.845 0.277 0.00 0.00 +0.004 C ATOM 32 C LIG 1 4.138 -3.506 -0.454 0.00 0.00 +0.019 C ATOM 33 C LIG 1 4.392 -3.766 -1.955 0.00 0.00 +0.004 C ATOM 34 C LIG 1 5.425 -2.906 0.160 0.00 0.00 +0.004 C ATOM 35 C LIG 1 2.942 -2.556 -0.315 0.00 0.00 -0.027 A ATOM 36 C LIG 1 3.100 -1.196 -0.664 0.00 0.00 -0.005 A ATOM 37 C LIG 1 2.052 -0.283 -0.555 0.00 0.00 -0.000 A ENDBRANCH 22 24 ENDBRANCH 2 22 TORSDOF 7 ENDMDL MODEL 6057 REMARK Name = DCSD006702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.161 1.196 -1.155 0.00 0.00 +0.081 C ATOM 2 C LIG 1 3.576 1.639 -1.540 0.00 0.00 +0.073 C ATOM 3 C LIG 1 4.597 0.754 -1.598 0.00 0.00 +0.050 C ATOM 4 N LIG 1 4.375 -0.571 -1.257 0.00 0.00 -0.221 N ATOM 5 H LIG 1 5.165 -1.205 -1.303 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 3.181 -1.069 -0.762 0.00 0.00 +0.050 C ATOM 7 C LIG 1 2.104 -0.256 -0.670 0.00 0.00 +0.073 C ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 1.691 1.185 -3.620 0.00 0.00 -0.001 A ATOM 9 C LIG 1 1.231 1.385 -2.318 0.00 0.00 -0.014 A ATOM 10 C LIG 1 -0.094 1.762 -2.097 0.00 0.00 -0.001 A ATOM 11 C LIG 1 -0.959 1.939 -3.177 0.00 0.00 +0.029 A ATOM 12 C LIG 1 -0.499 1.738 -4.479 0.00 0.00 +0.140 A ATOM 13 F LIG 1 -1.328 1.910 -5.516 0.00 0.00 -0.204 F ATOM 14 C LIG 1 0.826 1.361 -4.700 0.00 0.00 +0.029 A ENDBRANCH 1 9 BRANCH 6 15 ATOM 15 C LIG 1 3.215 -2.519 -0.363 0.00 0.00 +0.038 C ATOM 16 C LIG 1 4.224 -2.743 0.757 0.00 0.00 +0.006 C ATOM 17 C LIG 1 3.535 -3.388 -1.572 0.00 0.00 +0.006 C ENDBRANCH 6 15 BRANCH 3 18 ATOM 18 C LIG 1 6.008 1.075 -2.012 0.00 0.00 +0.038 C ATOM 19 C LIG 1 6.393 0.285 -3.257 0.00 0.00 +0.006 C ATOM 20 C LIG 1 6.967 0.792 -0.863 0.00 0.00 +0.006 C ENDBRANCH 3 18 BRANCH 2 21 ATOM 21 C LIG 1 3.772 3.077 -1.788 0.00 0.00 +0.339 C ATOM 22 O LIG 1 4.197 3.523 -2.838 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 O LIG 1 3.402 3.757 -0.676 0.00 0.00 -0.446 OA BRANCH 23 24 ATOM 24 C LIG 1 3.535 5.180 -0.763 0.00 0.00 +0.209 C ATOM 25 C LIG 1 3.088 5.798 0.545 0.00 0.00 +0.051 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 2 21 BRANCH 7 26 ATOM 26 C LIG 1 0.840 -0.697 -0.059 0.00 0.00 +0.339 C ATOM 27 O LIG 1 0.589 -0.570 1.125 0.00 0.00 -0.245 OA BRANCH 26 28 ATOM 28 O LIG 1 0.062 -1.238 -1.027 0.00 0.00 -0.446 OA BRANCH 28 29 ATOM 29 C LIG 1 -1.213 -1.716 -0.585 0.00 0.00 +0.209 C ATOM 30 C LIG 1 -1.963 -2.288 -1.770 0.00 0.00 +0.051 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 7 26 TORSDOF 9 ENDMDL MODEL 6058 REMARK Name = DCSD006704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.223 N ATOM 2 C LIG 1 -4.647 -1.808 1.570 0.00 0.00 +0.255 C ATOM 3 O LIG 1 -5.378 -1.421 2.462 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -3.475 -1.073 1.095 0.00 0.00 +0.065 A ATOM 5 C LIG 1 -2.886 -1.812 0.079 0.00 0.00 +0.059 A ATOM 6 C LIG 1 -1.751 -1.379 -0.575 0.00 0.00 +0.011 A ATOM 7 C LIG 1 -1.211 -0.154 -0.171 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -1.810 0.596 0.862 0.00 0.00 +0.290 A ATOM 9 C LIG 1 -2.959 0.138 1.510 0.00 0.00 +0.080 A ATOM 10 C LIG 1 -3.672 -3.030 -0.110 0.00 0.00 +0.255 C ATOM 11 O LIG 1 -3.412 -3.892 -0.928 0.00 0.00 -0.270 OA ENDROOT BRANCH 8 12 ATOM 12 N LIG 1 -1.234 1.837 1.247 0.00 0.00 +0.081 N ATOM 13 O LIG 1 -1.774 2.498 2.166 0.00 0.00 +0.042 OA ATOM 14 O LIG 1 -0.202 2.237 0.656 0.00 0.00 -0.576 OA ENDBRANCH 8 12 BRANCH 1 15 ATOM 15 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.106 C BRANCH 15 16 ATOM 16 C LIG 1 -6.930 -3.720 0.047 0.00 0.00 +0.051 C BRANCH 16 24 ATOM 17 C LIG 1 -6.011 -4.927 -3.460 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -5.912 -3.728 -4.170 0.00 0.00 +0.040 A ATOM 19 C LIG 1 -6.149 -2.555 -3.481 0.00 0.00 +0.176 A ATOM 20 O LIG 1 -6.099 -1.299 -4.003 0.00 0.00 -0.435 OA ATOM 21 C LIG 1 -6.426 -0.507 -2.843 0.00 0.00 +0.429 C ATOM 22 O LIG 1 -6.664 -1.296 -1.660 0.00 0.00 -0.435 OA ATOM 23 C LIG 1 -6.471 -2.554 -2.143 0.00 0.00 +0.172 A ATOM 24 C LIG 1 -6.575 -3.724 -1.420 0.00 0.00 +0.017 A ATOM 25 C LIG 1 -6.341 -4.925 -2.094 0.00 0.00 -0.001 A ENDBRANCH 16 24 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 6059 REMARK Name = DCSD006705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.400 -2.352 -3.424 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.319 -1.304 -3.382 0.00 0.00 +0.039 A ATOM 3 C LIG 1 1.972 -0.901 -4.547 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.706 -1.547 -5.755 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.786 -2.595 -5.797 0.00 0.00 +0.055 A ATOM 6 C LIG 1 0.134 -2.998 -4.631 0.00 0.00 +0.005 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.510 -3.270 -7.055 0.00 0.00 +0.269 C ATOM 8 O LIG 1 1.360 -3.349 -7.952 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 -0.765 -3.849 -7.152 0.00 0.00 -0.175 N ATOM 10 H LIG 1 -1.374 -3.715 -6.349 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -1.314 -4.597 -8.224 0.00 0.00 +0.074 A ATOM 12 C LIG 1 -2.613 -5.096 -8.132 0.00 0.00 +0.017 A ATOM 13 C LIG 1 -3.154 -5.833 -9.186 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -2.394 -6.071 -10.332 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -1.095 -5.572 -10.423 0.00 0.00 +0.008 A ATOM 16 C LIG 1 -0.555 -4.835 -9.369 0.00 0.00 +0.017 A BRANCH 14 17 ATOM 17 C LIG 1 -2.964 -6.849 -11.444 0.00 0.00 +0.388 C ATOM 18 O LIG 1 -2.242 -7.055 -12.490 0.00 0.00 -0.241 OA ATOM 19 O LIG 1 -4.166 -7.298 -11.333 0.00 0.00 -0.241 OA ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 5 7 BRANCH 2 20 ATOM 20 C LIG 1 1.605 -0.613 -2.090 0.00 0.00 +0.195 C ATOM 21 O LIG 1 1.930 0.582 -2.140 0.00 0.00 -0.287 OA BRANCH 20 22 ATOM 22 C LIG 1 1.513 -1.293 -0.805 0.00 0.00 +0.035 A ATOM 23 C LIG 1 0.642 -0.857 0.179 0.00 0.00 -0.019 A ATOM 24 C LIG 1 -0.256 0.316 -0.044 0.00 0.00 +0.031 C ATOM 25 C LIG 1 0.595 -1.522 1.403 0.00 0.00 -0.009 A ATOM 26 C LIG 1 1.419 -2.636 1.677 0.00 0.00 -0.027 A ATOM 27 C LIG 1 1.320 -3.318 3.048 0.00 0.00 +0.019 C ATOM 28 C LIG 1 -0.012 -4.098 3.117 0.00 0.00 +0.004 C ATOM 29 C LIG 1 1.344 -2.292 4.206 0.00 0.00 +0.004 C ATOM 30 C LIG 1 2.504 -4.280 3.292 0.00 0.00 +0.004 C ATOM 31 C LIG 1 2.787 -5.155 2.083 0.00 0.00 +0.004 C ATOM 32 C LIG 1 3.198 -4.322 0.849 0.00 0.00 +0.019 C ATOM 33 C LIG 1 3.145 -5.282 -0.363 0.00 0.00 +0.004 C ATOM 34 C LIG 1 4.652 -3.825 1.011 0.00 0.00 +0.004 C ATOM 35 C LIG 1 2.282 -3.106 0.656 0.00 0.00 -0.027 A ATOM 36 C LIG 1 2.323 -2.402 -0.569 0.00 0.00 -0.002 A ENDBRANCH 20 22 ENDBRANCH 2 20 TORSDOF 5 ENDMDL MODEL 6060 REMARK Name = DCSD006706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.189 1.660 2.049 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.174 1.579 0.704 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.440 2.742 -0.018 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -0.342 3.987 0.604 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.021 4.068 1.948 0.00 0.00 +0.055 A ATOM 6 C LIG 1 0.287 2.905 2.671 0.00 0.00 +0.005 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.121 5.366 2.598 0.00 0.00 +0.269 C ATOM 8 O LIG 1 -0.564 6.331 2.233 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 1.014 5.422 3.680 0.00 0.00 -0.175 N ATOM 10 H LIG 1 1.519 4.563 3.881 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 1.302 6.521 4.528 0.00 0.00 +0.074 A ATOM 12 C LIG 1 2.229 6.380 5.560 0.00 0.00 +0.020 A ATOM 13 C LIG 1 2.513 7.461 6.395 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.869 8.683 6.197 0.00 0.00 +0.139 A ATOM 15 C LIG 1 0.941 8.823 5.165 0.00 0.00 +0.038 A ATOM 16 C LIG 1 0.658 7.742 4.330 0.00 0.00 +0.020 A BRANCH 14 17 ATOM 17 O LIG 1 2.145 9.738 7.012 0.00 0.00 -0.471 OA ATOM 18 C LIG 1 1.451 10.957 6.754 0.00 0.00 +0.253 C ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 5 7 BRANCH 2 19 ATOM 19 C LIG 1 -0.279 0.239 0.034 0.00 0.00 -0.000 C ATOM 20 C LIG 1 -1.500 -0.082 -0.476 0.00 0.00 +0.000 C BRANCH 19 21 ATOM 21 C LIG 1 0.817 -0.709 -0.096 0.00 0.00 -0.000 A ATOM 22 C LIG 1 1.978 -0.348 -0.777 0.00 0.00 -0.005 A ATOM 23 C LIG 1 3.066 -1.239 -0.918 0.00 0.00 -0.027 A ATOM 24 C LIG 1 4.317 -0.775 -1.675 0.00 0.00 +0.019 C ATOM 25 C LIG 1 4.784 0.626 -1.212 0.00 0.00 +0.004 C ATOM 26 C LIG 1 3.985 -0.702 -3.182 0.00 0.00 +0.004 C ATOM 27 C LIG 1 5.509 -1.730 -1.445 0.00 0.00 +0.004 C ATOM 28 C LIG 1 5.102 -3.188 -1.572 0.00 0.00 +0.004 C ATOM 29 C LIG 1 4.057 -3.592 -0.508 0.00 0.00 +0.019 C ATOM 30 C LIG 1 4.742 -3.750 0.868 0.00 0.00 +0.004 C ATOM 31 C LIG 1 3.507 -4.973 -0.939 0.00 0.00 +0.004 C ATOM 32 C LIG 1 2.942 -2.546 -0.385 0.00 0.00 -0.027 A ATOM 33 C LIG 1 1.762 -2.878 0.317 0.00 0.00 -0.005 A ATOM 34 C LIG 1 0.712 -1.973 0.459 0.00 0.00 -0.000 A ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 5 ENDMDL MODEL 6061 REMARK Name = DCSD006707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.513 -1.293 -0.805 0.00 0.00 +0.035 A ATOM 2 C LIG 1 0.642 -0.857 0.179 0.00 0.00 -0.019 A ATOM 3 C LIG 1 -0.256 0.316 -0.044 0.00 0.00 +0.031 C ATOM 4 C LIG 1 0.595 -1.522 1.403 0.00 0.00 -0.009 A ATOM 5 C LIG 1 1.419 -2.636 1.677 0.00 0.00 -0.027 A ATOM 6 C LIG 1 1.320 -3.318 3.048 0.00 0.00 +0.019 C ATOM 7 C LIG 1 -0.012 -4.098 3.117 0.00 0.00 +0.004 C ATOM 8 C LIG 1 1.344 -2.292 4.206 0.00 0.00 +0.004 C ATOM 9 C LIG 1 2.504 -4.280 3.292 0.00 0.00 +0.004 C ATOM 10 C LIG 1 2.787 -5.155 2.083 0.00 0.00 +0.004 C ATOM 11 C LIG 1 3.198 -4.322 0.849 0.00 0.00 +0.019 C ATOM 12 C LIG 1 3.145 -5.282 -0.363 0.00 0.00 +0.004 C ATOM 13 C LIG 1 4.652 -3.825 1.011 0.00 0.00 +0.004 C ATOM 14 C LIG 1 2.282 -3.106 0.656 0.00 0.00 -0.027 A ATOM 15 C LIG 1 2.323 -2.402 -0.569 0.00 0.00 -0.002 A ENDROOT BRANCH 1 16 ATOM 16 C LIG 1 1.605 -0.613 -2.090 0.00 0.00 +0.195 C ATOM 17 O LIG 1 1.930 0.582 -2.140 0.00 0.00 -0.287 OA BRANCH 16 19 ATOM 18 C LIG 1 0.400 -2.352 -3.424 0.00 0.00 +0.003 A ATOM 19 C LIG 1 1.319 -1.304 -3.382 0.00 0.00 +0.039 A ATOM 20 C LIG 1 1.972 -0.901 -4.547 0.00 0.00 +0.003 A ATOM 21 C LIG 1 1.706 -1.547 -5.755 0.00 0.00 +0.006 A ATOM 22 C LIG 1 0.786 -2.595 -5.797 0.00 0.00 +0.076 A ATOM 23 C LIG 1 0.134 -2.998 -4.631 0.00 0.00 +0.006 A BRANCH 22 24 ATOM 24 C LIG 1 0.510 -3.270 -7.055 0.00 0.00 +0.341 C ATOM 25 O LIG 1 1.040 -2.981 -8.136 0.00 0.00 -0.245 OA BRANCH 24 26 ATOM 26 O LIG 1 -0.412 -4.269 -6.898 0.00 0.00 -0.445 OA BRANCH 26 27 ATOM 27 C LIG 1 -0.768 -5.010 -8.070 0.00 0.00 +0.209 C ATOM 28 C LIG 1 -1.792 -6.061 -7.697 0.00 0.00 +0.051 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 16 19 ENDBRANCH 1 16 TORSDOF 5 ENDMDL MODEL 6062 REMARK Name = DCSD006708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.621 3.243 -1.638 0.00 0.00 +0.004 A ATOM 2 C LIG 1 1.896 4.038 -0.525 0.00 0.00 +0.055 A ATOM 3 C LIG 1 1.478 3.631 0.742 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.785 2.431 0.896 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.510 1.637 -0.217 0.00 0.00 -0.018 A ATOM 6 C LIG 1 0.927 2.043 -1.484 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.618 5.290 -0.685 0.00 0.00 +0.269 C ATOM 8 O LIG 1 2.557 5.948 -1.733 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 3.346 5.705 0.441 0.00 0.00 -0.175 N ATOM 10 H LIG 1 3.319 5.077 1.241 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 4.114 6.885 0.609 0.00 0.00 +0.074 A ATOM 12 C LIG 1 4.212 7.808 -0.432 0.00 0.00 +0.017 A ATOM 13 C LIG 1 4.967 8.969 -0.266 0.00 0.00 +0.008 A ATOM 14 C LIG 1 5.625 9.206 0.941 0.00 0.00 +0.076 A ATOM 15 C LIG 1 5.527 8.283 1.982 0.00 0.00 +0.008 A ATOM 16 C LIG 1 4.771 7.122 1.816 0.00 0.00 +0.017 A BRANCH 14 17 ATOM 17 C LIG 1 6.412 10.416 1.114 0.00 0.00 +0.341 C ATOM 18 O LIG 1 7.029 10.709 2.147 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 O LIG 1 6.391 11.196 -0.011 0.00 0.00 -0.445 OA BRANCH 19 20 ATOM 20 C LIG 1 7.134 12.419 0.036 0.00 0.00 +0.209 C ATOM 21 C LIG 1 6.988 13.134 -1.290 0.00 0.00 +0.051 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 22 ATOM 22 C LIG 1 -0.255 0.315 -0.048 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -1.393 0.392 0.999 0.00 0.00 +0.009 C BRANCH 22 24 ATOM 24 C LIG 1 0.642 -0.857 0.179 0.00 0.00 -0.023 A ATOM 25 C LIG 1 0.705 -1.898 -0.733 0.00 0.00 -0.026 A ATOM 26 C LIG 1 -0.105 -1.875 -1.987 0.00 0.00 +0.031 C ATOM 27 C LIG 1 1.538 -2.986 -0.481 0.00 0.00 -0.009 A ATOM 28 C LIG 1 2.328 -3.065 0.688 0.00 0.00 -0.027 A ATOM 29 C LIG 1 3.220 -4.294 0.903 0.00 0.00 +0.019 C ATOM 30 C LIG 1 2.457 -5.614 0.640 0.00 0.00 +0.004 C ATOM 31 C LIG 1 4.412 -4.219 -0.077 0.00 0.00 +0.004 C ATOM 32 C LIG 1 3.740 -4.373 2.356 0.00 0.00 +0.004 C ATOM 33 C LIG 1 4.249 -3.030 2.852 0.00 0.00 +0.004 C ATOM 34 C LIG 1 3.131 -1.964 2.886 0.00 0.00 +0.019 C ATOM 35 C LIG 1 2.197 -2.220 4.089 0.00 0.00 +0.004 C ATOM 36 C LIG 1 3.834 -0.602 3.097 0.00 0.00 +0.004 C ATOM 37 C LIG 1 2.293 -1.982 1.601 0.00 0.00 -0.027 A ATOM 38 C LIG 1 1.425 -0.900 1.331 0.00 0.00 -0.009 A ENDBRANCH 22 24 ENDBRANCH 5 22 TORSDOF 7 ENDMDL MODEL 6063 REMARK Name = DCSD006709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.939 0.651 -2.252 0.00 0.00 -0.159 NA ATOM 2 C LIG 1 1.605 -0.613 -2.090 0.00 0.00 +0.100 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 1.513 -1.293 -0.805 0.00 0.00 +0.015 A ATOM 4 C LIG 1 0.642 -0.857 0.179 0.00 0.00 -0.021 A ATOM 5 C LIG 1 -0.256 0.316 -0.044 0.00 0.00 +0.031 C ATOM 6 C LIG 1 0.595 -1.522 1.403 0.00 0.00 -0.009 A ATOM 7 C LIG 1 1.419 -2.636 1.677 0.00 0.00 -0.027 A ATOM 8 C LIG 1 1.320 -3.318 3.048 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.012 -4.098 3.117 0.00 0.00 +0.004 C ATOM 10 C LIG 1 1.344 -2.292 4.206 0.00 0.00 +0.004 C ATOM 11 C LIG 1 2.504 -4.280 3.292 0.00 0.00 +0.004 C ATOM 12 C LIG 1 2.787 -5.155 2.083 0.00 0.00 +0.004 C ATOM 13 C LIG 1 3.198 -4.322 0.849 0.00 0.00 +0.019 C ATOM 14 C LIG 1 3.145 -5.282 -0.363 0.00 0.00 +0.004 C ATOM 15 C LIG 1 4.652 -3.825 1.011 0.00 0.00 +0.004 C ATOM 16 C LIG 1 2.282 -3.106 0.656 0.00 0.00 -0.027 A ATOM 17 C LIG 1 2.323 -2.402 -0.569 0.00 0.00 -0.003 A ENDBRANCH 2 3 BRANCH 2 18 ATOM 18 C LIG 1 1.298 -1.390 -3.350 0.00 0.00 +0.019 A ATOM 19 C LIG 1 2.318 -2.069 -4.017 0.00 0.00 +0.002 A ATOM 20 C LIG 1 2.035 -2.786 -5.179 0.00 0.00 +0.007 A ATOM 21 C LIG 1 0.731 -2.825 -5.674 0.00 0.00 +0.035 A ATOM 22 BR LIG 1 0.347 -3.798 -7.248 0.00 0.00 -0.049 Br ATOM 23 C LIG 1 -0.289 -2.147 -5.007 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -0.005 -1.430 -3.845 0.00 0.00 +0.002 A ENDBRANCH 2 18 BRANCH 1 25 ATOM 25 N LIG 1 1.976 1.130 -3.510 0.00 0.00 -0.117 N ATOM 26 H LIG 1 1.814 0.535 -4.313 0.00 0.00 +0.000 HD BRANCH 25 30 ATOM 27 C LIG 1 3.016 5.129 -4.230 0.00 0.00 +0.000 A ATOM 28 C LIG 1 2.903 4.662 -2.921 0.00 0.00 +0.001 A ATOM 29 C LIG 1 2.557 3.333 -2.681 0.00 0.00 +0.018 A ATOM 30 C LIG 1 2.324 2.469 -3.752 0.00 0.00 +0.091 A ATOM 31 C LIG 1 2.437 2.936 -5.061 0.00 0.00 +0.018 A ATOM 32 C LIG 1 2.783 4.266 -5.301 0.00 0.00 +0.001 A ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 4 ENDMDL MODEL 6064 REMARK Name = DCSD006710 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.218 0.923 -1.519 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.308 0.776 -2.383 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -3.031 -0.419 -2.397 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -4.170 -0.626 -3.277 0.00 0.00 +0.011 A ATOM 5 C LIG 1 -4.852 -1.782 -3.266 0.00 0.00 +0.094 A ATOM 6 C LIG 1 -4.457 -2.887 -2.351 0.00 0.00 +0.347 A ATOM 7 O LIG 1 -3.354 -2.663 -1.531 0.00 0.00 -0.421 OA ATOM 8 O LIG 1 -5.072 -3.948 -2.307 0.00 0.00 -0.244 OA ATOM 9 C LIG 1 -2.647 -1.446 -1.544 0.00 0.00 +0.149 A ATOM 10 C LIG 1 -1.564 -1.315 -0.678 0.00 0.00 +0.038 A ATOM 11 C LIG 1 -0.847 -0.120 -0.669 0.00 0.00 +0.003 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -5.990 -1.949 -4.189 0.00 0.00 +0.097 A ATOM 13 N LIG 1 -7.045 -1.139 -4.143 0.00 0.00 -0.208 NA ATOM 14 S LIG 1 -8.117 -1.623 -5.316 0.00 0.00 +0.031 S ATOM 15 C LIG 1 -7.172 -2.927 -5.898 0.00 0.00 +0.138 A ATOM 16 C LIG 1 -6.006 -2.984 -5.167 0.00 0.00 +0.046 A BRANCH 15 17 ATOM 17 N LIG 1 -7.565 -3.731 -6.914 0.00 0.00 -0.119 N ATOM 18 H LIG 1 -8.442 -3.571 -7.428 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 -6.961 -4.479 -7.281 0.00 0.00 +0.000 HD ENDBRANCH 15 17 ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 6065 REMARK Name = DCSD006711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.117 0.00 0.00 +0.229 A ATOM 2 O LIG 1 2.958 -0.951 4.737 0.00 0.00 -0.439 OA ATOM 3 C LIG 1 2.643 -1.007 6.061 0.00 0.00 +0.141 A ATOM 4 C LIG 1 1.286 -1.185 6.165 0.00 0.00 +0.093 A ATOM 5 C LIG 1 0.460 -1.308 7.375 0.00 0.00 +0.055 C ATOM 6 N LIG 1 0.722 -1.244 4.917 0.00 0.00 -0.213 NA ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.886 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 8 C LIG 1 3.062 -0.893 0.624 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.019 -0.914 2.018 0.00 0.00 +0.005 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.053 A ATOM 11 C LIG 1 0.624 -1.222 1.939 0.00 0.00 +0.005 A ATOM 12 C LIG 1 0.667 -1.202 0.545 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 3 13 ATOM 13 C LIG 1 3.749 -0.877 7.016 0.00 0.00 +0.101 C BRANCH 13 14 ATOM 14 C LIG 1 4.597 -2.153 7.172 0.00 0.00 +0.190 C BRANCH 14 15 ATOM 15 O LIG 1 3.764 -3.222 7.602 0.00 0.00 -0.220 OA ATOM 16 H LIG 1 4.334 -4.003 7.688 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 6066 REMARK Name = DCSD006712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.620 0.137 -2.085 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.591 0.132 -0.690 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -2.780 0.029 0.032 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -3.998 -0.070 -0.640 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -4.027 -0.065 -2.035 0.00 0.00 +0.076 A ATOM 6 C LIG 1 -2.838 0.038 -2.757 0.00 0.00 +0.006 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.279 0.239 0.034 0.00 0.00 -0.000 C ATOM 8 C LIG 1 -0.138 1.309 0.863 0.00 0.00 +0.000 C BRANCH 7 9 ATOM 9 C LIG 1 0.817 -0.709 -0.096 0.00 0.00 -0.000 A ATOM 10 C LIG 1 0.628 -2.049 0.236 0.00 0.00 -0.005 A ATOM 11 C LIG 1 1.667 -2.999 0.116 0.00 0.00 -0.027 A ATOM 12 C LIG 1 1.389 -4.460 0.494 0.00 0.00 +0.019 C ATOM 13 C LIG 1 0.070 -4.976 -0.129 0.00 0.00 +0.004 C ATOM 14 C LIG 1 1.270 -4.560 2.031 0.00 0.00 +0.004 C ATOM 15 C LIG 1 2.506 -5.401 -0.009 0.00 0.00 +0.004 C ATOM 16 C LIG 1 3.890 -4.845 0.277 0.00 0.00 +0.004 C ATOM 17 C LIG 1 4.138 -3.506 -0.454 0.00 0.00 +0.019 C ATOM 18 C LIG 1 4.392 -3.766 -1.955 0.00 0.00 +0.004 C ATOM 19 C LIG 1 5.425 -2.906 0.160 0.00 0.00 +0.004 C ATOM 20 C LIG 1 2.942 -2.556 -0.315 0.00 0.00 -0.027 A ATOM 21 C LIG 1 3.100 -1.196 -0.664 0.00 0.00 -0.005 A ATOM 22 C LIG 1 2.052 -0.283 -0.555 0.00 0.00 -0.000 A ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 5 23 ATOM 23 C LIG 1 -5.297 -0.167 -2.736 0.00 0.00 +0.344 C ATOM 24 O LIG 1 -6.290 -0.764 -2.302 0.00 0.00 -0.245 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.257 0.485 -3.938 0.00 0.00 -0.405 OA BRANCH 25 26 ATOM 26 C LIG 1 -6.449 0.470 -4.742 0.00 0.00 +0.433 C BRANCH 26 27 ATOM 27 O LIG 1 -6.649 -0.769 -5.443 0.00 0.00 -0.408 OA BRANCH 27 28 ATOM 28 C LIG 1 -5.682 -1.125 -6.339 0.00 0.00 +0.319 C ATOM 29 O LIG 1 -4.673 -0.474 -6.584 0.00 0.00 -0.250 OA BRANCH 28 30 ATOM 30 C LIG 1 -6.024 -2.469 -6.988 0.00 0.00 +0.090 C ATOM 31 C LIG 1 -4.930 -2.844 -8.001 0.00 0.00 +0.011 C ATOM 32 C LIG 1 -6.092 -3.551 -5.902 0.00 0.00 +0.011 C ATOM 33 C LIG 1 -7.367 -2.362 -7.723 0.00 0.00 +0.011 C ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 5 23 TORSDOF 8 ENDMDL MODEL 6067 REMARK Name = DCSD006713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.248 3.538 1.358 0.00 0.00 +0.004 A ATOM 2 C LIG 1 0.592 3.641 2.585 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.337 2.672 2.963 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.610 1.599 2.114 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.046 1.496 0.888 0.00 0.00 -0.018 A ATOM 6 C LIG 1 0.975 2.465 0.510 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.875 4.760 3.470 0.00 0.00 +0.269 C ATOM 8 O LIG 1 1.238 5.861 3.033 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 0.668 4.505 4.835 0.00 0.00 -0.175 N ATOM 10 H LIG 1 0.371 3.561 5.069 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 0.820 5.393 5.930 0.00 0.00 +0.074 A ATOM 12 C LIG 1 0.565 4.950 7.228 0.00 0.00 +0.020 A ATOM 13 C LIG 1 0.714 5.823 8.305 0.00 0.00 +0.043 A ATOM 14 C LIG 1 1.118 7.140 8.084 0.00 0.00 +0.196 A ATOM 15 C LIG 1 1.374 7.583 6.787 0.00 0.00 +0.043 A ATOM 16 C LIG 1 1.225 6.710 5.710 0.00 0.00 +0.020 A BRANCH 14 17 ATOM 17 O LIG 1 1.264 7.992 9.136 0.00 0.00 -0.287 OA ATOM 18 H LIG 1 1.548 8.866 8.823 0.00 0.00 +0.000 HD ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 19 ATOM 19 C LIG 1 -0.255 0.315 -0.048 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -1.750 -0.088 -0.070 0.00 0.00 +0.009 C BRANCH 19 21 ATOM 21 C LIG 1 0.642 -0.857 0.179 0.00 0.00 -0.023 A ATOM 22 C LIG 1 1.513 -1.293 -0.805 0.00 0.00 -0.026 A ATOM 23 C LIG 1 1.604 -0.593 -2.121 0.00 0.00 +0.031 C ATOM 24 C LIG 1 2.323 -2.402 -0.569 0.00 0.00 -0.009 A ATOM 25 C LIG 1 2.282 -3.106 0.656 0.00 0.00 -0.027 A ATOM 26 C LIG 1 3.198 -4.322 0.849 0.00 0.00 +0.019 C ATOM 27 C LIG 1 3.145 -5.282 -0.363 0.00 0.00 +0.004 C ATOM 28 C LIG 1 4.652 -3.825 1.011 0.00 0.00 +0.004 C ATOM 29 C LIG 1 2.787 -5.155 2.083 0.00 0.00 +0.004 C ATOM 30 C LIG 1 2.504 -4.280 3.292 0.00 0.00 +0.004 C ATOM 31 C LIG 1 1.320 -3.318 3.048 0.00 0.00 +0.019 C ATOM 32 C LIG 1 -0.012 -4.098 3.117 0.00 0.00 +0.004 C ATOM 33 C LIG 1 1.344 -2.292 4.206 0.00 0.00 +0.004 C ATOM 34 C LIG 1 1.419 -2.636 1.677 0.00 0.00 -0.027 A ATOM 35 C LIG 1 0.595 -1.522 1.403 0.00 0.00 -0.009 A ENDBRANCH 19 21 ENDBRANCH 5 19 TORSDOF 5 ENDMDL MODEL 6068 REMARK Name = DCSD006714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.817 -0.709 -0.096 0.00 0.00 +0.021 A ATOM 2 C LIG 1 1.978 -0.348 -0.777 0.00 0.00 -0.003 A ATOM 3 C LIG 1 3.066 -1.239 -0.918 0.00 0.00 -0.027 A ATOM 4 C LIG 1 4.317 -0.775 -1.675 0.00 0.00 +0.019 C ATOM 5 C LIG 1 4.784 0.626 -1.212 0.00 0.00 +0.004 C ATOM 6 C LIG 1 3.985 -0.702 -3.182 0.00 0.00 +0.004 C ATOM 7 C LIG 1 5.509 -1.730 -1.445 0.00 0.00 +0.004 C ATOM 8 C LIG 1 5.102 -3.188 -1.572 0.00 0.00 +0.004 C ATOM 9 C LIG 1 4.057 -3.592 -0.508 0.00 0.00 +0.019 C ATOM 10 C LIG 1 4.742 -3.750 0.868 0.00 0.00 +0.004 C ATOM 11 C LIG 1 3.507 -4.973 -0.939 0.00 0.00 +0.004 C ATOM 12 C LIG 1 2.942 -2.546 -0.385 0.00 0.00 -0.027 A ATOM 13 C LIG 1 1.762 -2.878 0.317 0.00 0.00 -0.004 A ATOM 14 C LIG 1 0.712 -1.973 0.459 0.00 0.00 +0.001 A ENDROOT BRANCH 1 15 ATOM 15 C LIG 1 -0.279 0.238 0.034 0.00 0.00 +0.124 C ATOM 16 N LIG 1 -0.746 0.681 1.184 0.00 0.00 -0.029 NA BRANCH 15 20 ATOM 17 C LIG 1 -2.165 1.767 -3.516 0.00 0.00 +0.068 A ATOM 18 C LIG 1 -2.112 2.549 -2.363 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -1.500 2.054 -1.211 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -0.941 0.776 -1.213 0.00 0.00 +0.021 A ATOM 21 C LIG 1 -0.994 -0.007 -2.367 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.606 0.489 -3.518 0.00 0.00 +0.010 A BRANCH 17 23 ATOM 23 C LIG 1 -2.792 2.275 -4.696 0.00 0.00 +0.100 C ATOM 24 N LIG 1 -3.300 2.688 -5.653 0.00 0.00 -0.191 NA ENDBRANCH 17 23 ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -0.029 0.150 2.259 0.00 0.00 -0.143 OA ATOM 26 H LIG 1 -0.480 0.559 3.016 0.00 0.00 +0.000 HD ENDBRANCH 16 25 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 6069 REMARK Name = DCSD006715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.030 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.140 A ATOM 3 F LIG 1 3.957 -2.182 -0.039 0.00 0.00 -0.204 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.030 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.009 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.028 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.009 A ENDROOT BRANCH 6 8 ATOM 8 S LIG 1 -0.614 0.248 2.815 0.00 0.00 -0.074 S BRANCH 8 9 ATOM 9 C LIG 1 -0.064 1.996 3.066 0.00 0.00 +0.261 C ATOM 10 O LIG 1 -1.043 2.694 3.605 0.00 0.00 -0.203 OA ATOM 11 C LIG 1 1.148 2.080 3.999 0.00 0.00 +0.057 C BRANCH 9 12 ATOM 12 C LIG 1 0.165 2.541 1.631 0.00 0.00 +0.402 C ATOM 13 O LIG 1 1.328 2.991 1.404 0.00 0.00 -0.242 OA ATOM 14 O LIG 1 -0.819 2.494 0.833 0.00 0.00 -0.242 OA ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 6 8 TORSDOF 3 ENDMDL MODEL 6070 REMARK Name = DCSD006716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.786 -2.595 -5.797 0.00 0.00 +0.055 A ATOM 2 C LIG 1 1.706 -1.547 -5.755 0.00 0.00 +0.005 A ATOM 3 C LIG 1 1.972 -0.901 -4.547 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.319 -1.304 -3.382 0.00 0.00 +0.039 A ATOM 5 C LIG 1 0.400 -2.352 -3.424 0.00 0.00 +0.003 A ATOM 6 C LIG 1 0.134 -2.998 -4.631 0.00 0.00 +0.005 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 0.083 -4.602 -6.935 0.00 0.00 -0.175 N ATOM 8 H LIG 1 -0.018 -4.950 -5.985 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.510 -3.270 -7.055 0.00 0.00 +0.269 C ATOM 10 O LIG 1 0.677 -2.708 -8.146 0.00 0.00 -0.268 OA BRANCH 7 14 ATOM 11 C LIG 1 -0.821 -7.308 -10.027 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.936 -7.715 -8.698 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -0.639 -6.823 -7.667 0.00 0.00 +0.070 A ATOM 14 C LIG 1 -0.226 -5.524 -7.966 0.00 0.00 +0.078 A ATOM 15 C LIG 1 -0.112 -5.117 -9.295 0.00 0.00 +0.017 A ATOM 16 C LIG 1 -0.409 -6.009 -10.325 0.00 0.00 +0.001 A BRANCH 13 17 ATOM 17 C LIG 1 -0.769 -7.281 -6.289 0.00 0.00 +0.267 C ATOM 18 O LIG 1 -1.861 -7.696 -5.866 0.00 0.00 -0.268 OA ATOM 19 N LIG 1 0.385 -7.247 -5.500 0.00 0.00 -0.189 N ATOM 20 H LIG 1 1.264 -6.958 -5.916 0.00 0.00 +0.000 HD BRANCH 19 21 ATOM 21 C LIG 1 0.422 -7.689 -4.125 0.00 0.00 +0.229 C BRANCH 21 22 ATOM 22 C LIG 1 1.853 -7.480 -3.658 0.00 0.00 +0.387 C ATOM 23 O LIG 1 2.447 -8.523 -3.262 0.00 0.00 -0.244 OA ATOM 24 O LIG 1 2.267 -6.288 -3.712 0.00 0.00 -0.244 OA ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 13 17 ENDBRANCH 7 14 ENDBRANCH 1 9 BRANCH 4 25 ATOM 25 C LIG 1 1.605 -0.613 -2.090 0.00 0.00 +0.195 C ATOM 26 O LIG 1 1.930 0.582 -2.140 0.00 0.00 -0.287 OA BRANCH 25 27 ATOM 27 C LIG 1 1.513 -1.293 -0.805 0.00 0.00 +0.035 A ATOM 28 C LIG 1 0.642 -0.857 0.179 0.00 0.00 -0.019 A ATOM 29 C LIG 1 -0.256 0.316 -0.044 0.00 0.00 +0.031 C ATOM 30 C LIG 1 0.595 -1.522 1.403 0.00 0.00 -0.009 A ATOM 31 C LIG 1 1.419 -2.636 1.677 0.00 0.00 -0.027 A ATOM 32 C LIG 1 1.320 -3.318 3.048 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -0.012 -4.098 3.117 0.00 0.00 +0.004 C ATOM 34 C LIG 1 1.344 -2.292 4.206 0.00 0.00 +0.004 C ATOM 35 C LIG 1 2.504 -4.280 3.292 0.00 0.00 +0.004 C ATOM 36 C LIG 1 2.787 -5.155 2.083 0.00 0.00 +0.004 C ATOM 37 C LIG 1 3.198 -4.322 0.849 0.00 0.00 +0.019 C ATOM 38 C LIG 1 3.145 -5.282 -0.363 0.00 0.00 +0.004 C ATOM 39 C LIG 1 4.652 -3.825 1.011 0.00 0.00 +0.004 C ATOM 40 C LIG 1 2.282 -3.106 0.656 0.00 0.00 -0.027 A ATOM 41 C LIG 1 2.323 -2.402 -0.569 0.00 0.00 -0.002 A ENDBRANCH 25 27 ENDBRANCH 4 25 TORSDOF 7 ENDMDL MODEL 6071 REMARK Name = DCSD006717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.394 -1.633 0.164 0.00 0.00 +0.150 A ATOM 2 C LIG 1 -2.711 -1.936 0.442 0.00 0.00 +0.093 A ATOM 3 C LIG 1 -3.392 -3.231 0.471 0.00 0.00 +0.258 C ATOM 4 O LIG 1 -2.852 -4.296 0.238 0.00 0.00 -0.269 OA ATOM 5 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.223 N ATOM 6 C LIG 1 -4.928 -1.607 0.990 0.00 0.00 +0.255 C ATOM 7 O LIG 1 -5.950 -1.016 1.282 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -3.640 -0.955 0.755 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -3.300 0.382 0.808 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -1.971 0.712 0.530 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -1.027 -0.285 0.212 0.00 0.00 +0.038 A ENDROOT BRANCH 1 12 ATOM 12 O LIG 1 -0.482 -2.586 -0.144 0.00 0.00 -0.453 OA BRANCH 12 16 ATOM 13 C LIG 1 1.412 -2.351 -3.860 0.00 0.00 +0.000 A ATOM 14 C LIG 1 2.159 -2.615 -2.712 0.00 0.00 +0.003 A ATOM 15 C LIG 1 1.526 -2.694 -1.471 0.00 0.00 +0.037 A ATOM 16 C LIG 1 0.147 -2.509 -1.379 0.00 0.00 +0.145 A ATOM 17 C LIG 1 -0.600 -2.245 -2.527 0.00 0.00 +0.037 A ATOM 18 C LIG 1 0.033 -2.167 -3.767 0.00 0.00 +0.003 A ENDBRANCH 12 16 ENDBRANCH 1 12 BRANCH 5 19 ATOM 19 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.106 C BRANCH 19 20 ATOM 20 C LIG 1 -6.450 -4.261 -0.361 0.00 0.00 +0.048 C BRANCH 20 21 ATOM 21 C LIG 1 -5.531 -4.781 -1.439 0.00 0.00 -0.017 A ATOM 22 C LIG 1 -4.899 -3.883 -2.303 0.00 0.00 +0.036 A ATOM 23 C LIG 1 -4.067 -4.405 -3.272 0.00 0.00 +0.176 A ATOM 24 O LIG 1 -3.372 -3.690 -4.197 0.00 0.00 -0.435 OA ATOM 25 C LIG 1 -2.702 -4.746 -4.916 0.00 0.00 +0.429 C ATOM 26 O LIG 1 -3.008 -6.062 -4.412 0.00 0.00 -0.435 OA ATOM 27 C LIG 1 -3.860 -5.760 -3.395 0.00 0.00 +0.176 A ATOM 28 C LIG 1 -4.472 -6.668 -2.555 0.00 0.00 +0.040 A ATOM 29 C LIG 1 -5.319 -6.165 -1.564 0.00 0.00 -0.001 A ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 5 19 TORSDOF 5 ENDMDL MODEL 6072 REMARK Name = DCSD006718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.817 -0.709 -0.096 0.00 0.00 -0.000 A ATOM 2 C LIG 1 1.978 -0.348 -0.777 0.00 0.00 -0.005 A ATOM 3 C LIG 1 3.066 -1.239 -0.918 0.00 0.00 -0.027 A ATOM 4 C LIG 1 4.317 -0.775 -1.675 0.00 0.00 +0.019 C ATOM 5 C LIG 1 4.784 0.626 -1.212 0.00 0.00 +0.004 C ATOM 6 C LIG 1 3.985 -0.702 -3.182 0.00 0.00 +0.004 C ATOM 7 C LIG 1 5.509 -1.730 -1.445 0.00 0.00 +0.004 C ATOM 8 C LIG 1 5.102 -3.188 -1.572 0.00 0.00 +0.004 C ATOM 9 C LIG 1 4.057 -3.592 -0.508 0.00 0.00 +0.019 C ATOM 10 C LIG 1 4.742 -3.750 0.868 0.00 0.00 +0.004 C ATOM 11 C LIG 1 3.507 -4.973 -0.939 0.00 0.00 +0.004 C ATOM 12 C LIG 1 2.942 -2.546 -0.385 0.00 0.00 -0.027 A ATOM 13 C LIG 1 1.762 -2.878 0.317 0.00 0.00 -0.005 A ATOM 14 C LIG 1 0.712 -1.973 0.459 0.00 0.00 -0.000 A ENDROOT BRANCH 1 15 ATOM 15 C LIG 1 -0.279 0.239 0.034 0.00 0.00 -0.000 C ATOM 16 C LIG 1 -1.500 -0.082 -0.476 0.00 0.00 +0.000 C BRANCH 15 18 ATOM 17 C LIG 1 0.189 1.660 2.049 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -0.174 1.579 0.704 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -0.440 2.742 -0.018 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -0.342 3.987 0.604 0.00 0.00 +0.006 A ATOM 21 C LIG 1 0.021 4.068 1.948 0.00 0.00 +0.076 A ATOM 22 C LIG 1 0.287 2.905 2.671 0.00 0.00 +0.006 A BRANCH 21 23 ATOM 23 C LIG 1 0.121 5.366 2.598 0.00 0.00 +0.341 C ATOM 24 O LIG 1 0.435 5.533 3.784 0.00 0.00 -0.245 OA BRANCH 23 25 ATOM 25 O LIG 1 -0.173 6.385 1.734 0.00 0.00 -0.441 OA ATOM 26 C LIG 1 -0.108 7.716 2.257 0.00 0.00 +0.256 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 6073 REMARK Name = DCSD006719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.148 0.479 0.964 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -1.349 0.294 1.653 0.00 0.00 +0.176 A ATOM 3 C LIG 1 -1.490 0.923 2.873 0.00 0.00 +0.210 A ATOM 4 O LIG 1 -2.583 0.860 3.683 0.00 0.00 -0.431 OA ATOM 5 C LIG 1 -2.159 1.692 4.782 0.00 0.00 +0.429 C ATOM 6 O LIG 1 -0.833 2.233 4.612 0.00 0.00 -0.434 OA ATOM 7 C LIG 1 -0.491 1.707 3.404 0.00 0.00 +0.180 A ATOM 8 C LIG 1 0.704 1.905 2.744 0.00 0.00 +0.044 A ATOM 9 C LIG 1 0.873 1.279 1.506 0.00 0.00 +0.048 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 1.738 2.735 3.325 0.00 0.00 +0.044 A ATOM 11 C LIG 1 1.781 4.090 3.064 0.00 0.00 +0.180 A ATOM 12 O LIG 1 0.911 4.779 2.276 0.00 0.00 -0.434 OA ATOM 13 C LIG 1 1.445 6.115 2.380 0.00 0.00 +0.429 C ATOM 14 O LIG 1 2.613 6.199 3.222 0.00 0.00 -0.431 OA ATOM 15 C LIG 1 2.753 4.901 3.604 0.00 0.00 +0.210 A ATOM 16 C LIG 1 3.735 4.403 4.435 0.00 0.00 +0.176 A ATOM 17 C LIG 1 3.715 3.034 4.715 0.00 0.00 +0.043 A ATOM 18 C LIG 1 2.722 2.205 4.164 0.00 0.00 +0.048 A BRANCH 16 19 ATOM 19 O LIG 1 4.691 5.206 4.964 0.00 0.00 -0.468 OA ATOM 20 C LIG 1 5.664 4.593 5.813 0.00 0.00 +0.253 C ENDBRANCH 16 19 BRANCH 18 21 ATOM 21 C LIG 1 2.756 0.785 4.496 0.00 0.00 +0.234 C ATOM 22 O LIG 1 3.610 0.290 5.232 0.00 0.00 -0.283 OA ENDBRANCH 18 21 ENDBRANCH 8 10 BRANCH 2 23 ATOM 23 O LIG 1 -2.336 -0.478 1.135 0.00 0.00 -0.468 OA ATOM 24 C LIG 1 -2.092 -1.085 -0.136 0.00 0.00 +0.253 C ENDBRANCH 2 23 BRANCH 9 25 ATOM 25 C LIG 1 2.102 1.433 0.736 0.00 0.00 +0.234 C ATOM 26 O LIG 1 2.279 0.894 -0.357 0.00 0.00 -0.283 OA ENDBRANCH 9 25 TORSDOF 5 ENDMDL MODEL 6074 REMARK Name = DCSD006721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.225 -2.374 2.403 0.00 0.00 +0.069 A ATOM 2 C LIG 1 1.889 -1.328 3.263 0.00 0.00 +0.024 A ATOM 3 C LIG 1 2.053 -0.006 2.850 0.00 0.00 +0.103 A ATOM 4 C LIG 1 2.553 0.270 1.577 0.00 0.00 +0.148 A ATOM 5 C LIG 1 2.889 -0.776 0.718 0.00 0.00 +0.038 A ATOM 6 C LIG 1 2.725 -2.098 1.130 0.00 0.00 +0.013 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.058 -3.729 2.825 0.00 0.00 +0.100 C ATOM 8 N LIG 1 1.921 -4.829 3.168 0.00 0.00 -0.191 NA ENDBRANCH 1 7 BRANCH 3 9 ATOM 9 C LIG 1 1.703 1.053 3.746 0.00 0.00 +0.103 C ATOM 10 N LIG 1 1.419 1.912 4.473 0.00 0.00 -0.191 NA ENDBRANCH 3 9 BRANCH 4 11 ATOM 11 O LIG 1 2.724 1.560 1.146 0.00 0.00 -0.475 OA BRANCH 11 12 ATOM 12 C LIG 1 1.999 1.949 -0.013 0.00 0.00 +0.205 C BRANCH 12 13 ATOM 13 C LIG 1 1.694 3.449 0.042 0.00 0.00 +0.044 C ATOM 14 C LIG 1 0.853 3.866 -1.162 0.00 0.00 +0.004 C ATOM 15 C LIG 1 2.980 4.277 0.105 0.00 0.00 +0.004 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 4 11 TORSDOF 5 ENDMDL MODEL 6075 REMARK Name = DCSD006722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.826 -1.090 -0.879 0.00 0.00 +0.008 C ATOM 2 C LIG 1 -0.556 -0.983 -0.299 0.00 0.00 +0.169 C ATOM 3 O LIG 1 -0.554 -1.511 1.032 0.00 0.00 -0.330 OA ATOM 4 C LIG 1 -0.520 -0.377 1.912 0.00 0.00 +0.188 C ATOM 5 O LIG 1 -0.580 0.836 1.150 0.00 0.00 -0.331 OA ATOM 6 C LIG 1 0.782 -0.393 2.702 0.00 0.00 +0.061 C ATOM 7 C LIG 1 -1.726 -0.450 2.842 0.00 0.00 +0.061 C ATOM 8 C LIG 1 -1.072 0.439 -0.132 0.00 0.00 +0.178 C ATOM 9 C LIG 1 -0.600 1.399 -1.218 0.00 0.00 +0.179 C ATOM 10 C LIG 1 0.924 1.362 -1.409 0.00 0.00 +0.067 C ATOM 11 C LIG 1 1.486 -0.029 -1.366 0.00 0.00 +0.054 C ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 2.834 -0.253 -1.893 0.00 0.00 +0.337 C ATOM 13 O LIG 1 3.196 -1.302 -2.401 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 3.564 0.877 -1.714 0.00 0.00 -0.446 OA BRANCH 14 15 ATOM 15 C LIG 1 4.915 0.816 -2.183 0.00 0.00 +0.209 C ATOM 16 C LIG 1 5.592 2.143 -1.913 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 9 17 ATOM 17 O LIG 1 -1.246 1.049 -2.441 0.00 0.00 -0.224 OA BRANCH 17 18 ATOM 18 S LIG 1 -2.804 1.483 -2.650 0.00 0.00 +0.096 S ATOM 19 O LIG 1 -3.668 0.448 -2.120 0.00 0.00 -0.146 OA ATOM 20 O LIG 1 -2.968 2.878 -2.296 0.00 0.00 -0.146 OA ATOM 21 C LIG 1 -2.812 1.357 -4.420 0.00 0.00 +0.210 C ENDBRANCH 17 18 ENDBRANCH 9 17 TORSDOF 5 ENDMDL MODEL 6076 REMARK Name = DCSD006723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.712 -1.973 0.459 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.817 -0.709 -0.096 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.288 0.292 0.017 0.00 0.00 +0.031 C ATOM 4 C LIG 1 1.978 -0.348 -0.777 0.00 0.00 -0.009 A ATOM 5 C LIG 1 3.066 -1.239 -0.918 0.00 0.00 -0.027 A ATOM 6 C LIG 1 4.317 -0.775 -1.675 0.00 0.00 +0.019 C ATOM 7 C LIG 1 4.784 0.626 -1.212 0.00 0.00 +0.004 C ATOM 8 C LIG 1 3.985 -0.702 -3.182 0.00 0.00 +0.004 C ATOM 9 C LIG 1 5.509 -1.730 -1.445 0.00 0.00 +0.004 C ATOM 10 C LIG 1 5.102 -3.188 -1.572 0.00 0.00 +0.004 C ATOM 11 C LIG 1 4.057 -3.592 -0.508 0.00 0.00 +0.019 C ATOM 12 C LIG 1 4.742 -3.750 0.868 0.00 0.00 +0.004 C ATOM 13 C LIG 1 3.507 -4.973 -0.939 0.00 0.00 +0.004 C ATOM 14 C LIG 1 2.942 -2.546 -0.385 0.00 0.00 -0.027 A ATOM 15 C LIG 1 1.762 -2.878 0.317 0.00 0.00 -0.005 A ENDROOT BRANCH 1 16 ATOM 16 C LIG 1 -0.478 -2.385 1.191 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -0.538 -2.171 2.533 0.00 0.00 +0.000 C BRANCH 16 21 ATOM 18 C LIG 1 -3.900 -4.265 -0.587 0.00 0.00 +0.068 A ATOM 19 C LIG 1 -4.040 -3.045 0.074 0.00 0.00 +0.010 A ATOM 20 C LIG 1 -2.927 -2.434 0.653 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -1.675 -3.043 0.570 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.536 -4.263 -0.092 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -2.648 -4.874 -0.670 0.00 0.00 +0.010 A BRANCH 18 24 ATOM 24 C LIG 1 -5.040 -4.890 -1.182 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -5.965 -5.398 -1.665 0.00 0.00 -0.191 NA ENDBRANCH 18 24 ENDBRANCH 16 21 ENDBRANCH 1 16 TORSDOF 3 ENDMDL MODEL 6077 REMARK Name = DCSD006724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -2.201 2.004 -0.470 0.00 0.00 +0.064 S ATOM 2 O LIG 1 -2.415 2.673 0.796 0.00 0.00 -0.153 OA ATOM 3 O LIG 1 -1.977 2.759 -1.684 0.00 0.00 -0.153 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 -0.944 0.855 -0.286 0.00 0.00 -0.148 NA ATOM 5 C LIG 1 -0.418 0.249 -1.543 0.00 0.00 +0.096 C ATOM 6 C LIG 1 1.094 0.440 -1.602 0.00 0.00 +0.020 C ATOM 7 C LIG 1 1.869 -0.430 -0.610 0.00 0.00 +0.009 C ATOM 8 C LIG 1 1.477 -0.202 0.844 0.00 0.00 +0.066 C ATOM 9 C LIG 1 0.146 -0.852 1.149 0.00 0.00 +0.168 C ATOM 10 O LIG 1 0.097 -1.959 1.690 0.00 0.00 -0.294 OA ATOM 11 C LIG 1 -1.120 -0.106 0.826 0.00 0.00 +0.160 C ENDBRANCH 1 4 BRANCH 1 17 ATOM 12 C LIG 1 -5.401 -0.399 0.105 0.00 0.00 -0.003 A ATOM 13 C LIG 1 -5.730 -0.784 -1.195 0.00 0.00 -0.022 A ATOM 14 C LIG 1 -6.885 -1.696 -1.432 0.00 0.00 +0.031 C ATOM 15 C LIG 1 -4.978 -0.315 -2.272 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -3.897 0.538 -2.050 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -3.568 0.923 -0.750 0.00 0.00 +0.122 A ATOM 18 C LIG 1 -4.319 0.454 0.327 0.00 0.00 +0.020 A ENDBRANCH 1 17 TORSDOF 2 ENDMDL MODEL 6078 REMARK Name = DCSD006725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.011 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.058 A ATOM 5 CL LIG 1 1.697 -1.077 4.402 0.00 0.00 -0.082 Cl ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.011 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 3.987 -2.286 2.707 0.00 0.00 +0.008 C ATOM 9 C LIG 1 4.340 -3.583 2.591 0.00 0.00 +0.086 C BRANCH 9 10 ATOM 10 C LIG 1 5.516 -4.181 3.378 0.00 0.00 +0.388 C ATOM 11 O LIG 1 5.763 -5.407 3.200 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 6.107 -3.350 4.130 0.00 0.00 -0.240 OA ENDBRANCH 9 10 ENDBRANCH 3 8 TORSDOF 2 ENDMDL MODEL 6079 REMARK Name = DCSD006726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.513 -1.293 -0.805 0.00 0.00 +0.035 A ATOM 2 C LIG 1 0.642 -0.857 0.179 0.00 0.00 -0.019 A ATOM 3 C LIG 1 -0.256 0.316 -0.044 0.00 0.00 +0.031 C ATOM 4 C LIG 1 0.595 -1.522 1.403 0.00 0.00 -0.009 A ATOM 5 C LIG 1 1.419 -2.636 1.677 0.00 0.00 -0.027 A ATOM 6 C LIG 1 1.320 -3.318 3.048 0.00 0.00 +0.019 C ATOM 7 C LIG 1 -0.012 -4.098 3.117 0.00 0.00 +0.004 C ATOM 8 C LIG 1 1.344 -2.292 4.206 0.00 0.00 +0.004 C ATOM 9 C LIG 1 2.504 -4.280 3.292 0.00 0.00 +0.004 C ATOM 10 C LIG 1 2.787 -5.155 2.083 0.00 0.00 +0.004 C ATOM 11 C LIG 1 3.198 -4.322 0.849 0.00 0.00 +0.019 C ATOM 12 C LIG 1 3.145 -5.282 -0.363 0.00 0.00 +0.004 C ATOM 13 C LIG 1 4.652 -3.825 1.011 0.00 0.00 +0.004 C ATOM 14 C LIG 1 2.282 -3.106 0.656 0.00 0.00 -0.027 A ATOM 15 C LIG 1 2.323 -2.402 -0.569 0.00 0.00 -0.002 A ENDROOT BRANCH 1 16 ATOM 16 C LIG 1 1.605 -0.613 -2.090 0.00 0.00 +0.195 C ATOM 17 O LIG 1 1.930 0.582 -2.140 0.00 0.00 -0.287 OA BRANCH 16 19 ATOM 18 C LIG 1 0.400 -2.352 -3.424 0.00 0.00 +0.003 A ATOM 19 C LIG 1 1.319 -1.304 -3.382 0.00 0.00 +0.039 A ATOM 20 C LIG 1 1.972 -0.901 -4.547 0.00 0.00 +0.003 A ATOM 21 C LIG 1 1.706 -1.547 -5.755 0.00 0.00 +0.006 A ATOM 22 C LIG 1 0.786 -2.595 -5.797 0.00 0.00 +0.076 A ATOM 23 C LIG 1 0.134 -2.998 -4.631 0.00 0.00 +0.006 A BRANCH 22 24 ATOM 24 C LIG 1 0.510 -3.270 -7.055 0.00 0.00 +0.341 C ATOM 25 O LIG 1 1.040 -2.981 -8.136 0.00 0.00 -0.245 OA BRANCH 24 26 ATOM 26 O LIG 1 -0.412 -4.269 -6.898 0.00 0.00 -0.441 OA ATOM 27 C LIG 1 -0.768 -5.010 -8.070 0.00 0.00 +0.256 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 16 19 ENDBRANCH 1 16 TORSDOF 4 ENDMDL MODEL 6080 REMARK Name = DCSD006727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -10.274 1.962 -2.700 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -8.898 2.118 -2.536 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -8.341 3.396 -2.489 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -9.161 4.519 -2.606 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -10.537 4.363 -2.770 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -11.094 3.085 -2.817 0.00 0.00 +0.003 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -10.856 0.630 -2.750 0.00 0.00 +0.173 C ATOM 8 O LIG 1 -12.086 0.476 -2.896 0.00 0.00 -0.291 OA BRANCH 7 9 ATOM 9 C LIG 1 -9.951 -0.609 -2.621 0.00 0.00 +0.074 C BRANCH 9 10 ATOM 10 C LIG 1 -10.722 -1.931 -2.664 0.00 0.00 +0.035 C BRANCH 10 14 ATOM 11 C LIG 1 -8.102 -5.319 -2.324 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -8.434 -4.588 -1.184 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -9.284 -3.486 -1.285 0.00 0.00 +0.072 A ATOM 14 C LIG 1 -9.802 -3.116 -2.526 0.00 0.00 -0.015 A ATOM 15 C LIG 1 -9.470 -3.848 -3.666 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -8.620 -4.949 -3.565 0.00 0.00 -0.000 A BRANCH 13 17 ATOM 17 C LIG 1 -9.613 -2.740 -0.078 0.00 0.00 +0.341 C ATOM 18 O LIG 1 -10.761 -2.592 0.360 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 O LIG 1 -8.494 -2.222 0.512 0.00 0.00 -0.441 OA ATOM 20 C LIG 1 -8.688 -1.465 1.712 0.00 0.00 +0.256 C ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 21 ATOM 21 C LIG 1 -6.887 3.562 -2.315 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -5.957 2.611 -2.569 0.00 0.00 +0.019 C BRANCH 22 23 ATOM 23 C LIG 1 -4.521 2.781 -2.416 0.00 0.00 +0.081 A ATOM 24 N LIG 1 -4.115 3.983 -1.946 0.00 0.00 -0.245 NA ATOM 25 C LIG 1 -2.795 4.191 -1.786 0.00 0.00 +0.082 A ATOM 26 C LIG 1 -1.842 3.197 -2.093 0.00 0.00 +0.018 A ATOM 27 C LIG 1 -2.305 1.966 -2.577 0.00 0.00 +0.003 A ATOM 28 C LIG 1 -0.471 3.449 -1.914 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -0.038 4.681 -1.432 0.00 0.00 +0.011 A ATOM 30 C LIG 1 -0.971 5.664 -1.127 0.00 0.00 +0.059 A ATOM 31 CL LIG 1 -0.447 7.190 -0.526 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 -2.334 5.414 -1.305 0.00 0.00 +0.030 A ATOM 33 C LIG 1 -3.665 1.749 -2.743 0.00 0.00 +0.019 A ENDBRANCH 22 23 ENDBRANCH 3 21 TORSDOF 8 ENDMDL MODEL 6081 REMARK Name = DCSD006728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.696 -1.880 -1.750 0.00 0.00 -0.022 C ATOM 2 C LIG 1 -2.014 -1.731 -1.981 0.00 0.00 -0.005 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.036 -1.025 -0.704 0.00 0.00 +0.022 C ATOM 4 C LIG 1 0.564 0.302 -1.267 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -0.489 1.152 -2.013 0.00 0.00 +0.000 C ATOM 6 C LIG 1 1.705 -0.007 -2.262 0.00 0.00 +0.000 C ATOM 7 C LIG 1 1.165 1.125 -0.100 0.00 0.00 +0.000 C ATOM 8 C LIG 1 0.185 1.363 1.051 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -0.433 0.064 1.608 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -1.565 0.431 2.587 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.621 -0.744 2.392 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.021 -0.782 0.457 0.00 0.00 +0.004 C ENDBRANCH 1 3 BRANCH 1 16 ATOM 13 C LIG 1 1.396 -4.741 -4.061 0.00 0.00 +0.068 A ATOM 14 C LIG 1 1.354 -4.862 -2.672 0.00 0.00 +0.010 A ATOM 15 C LIG 1 0.664 -3.919 -1.910 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.017 -2.854 -2.538 0.00 0.00 -0.004 A ATOM 17 C LIG 1 0.059 -2.733 -3.927 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.749 -3.677 -4.688 0.00 0.00 +0.010 A BRANCH 13 19 ATOM 19 C LIG 1 2.100 -5.709 -4.842 0.00 0.00 +0.100 C ATOM 20 N LIG 1 2.673 -6.495 -5.476 0.00 0.00 -0.191 NA ENDBRANCH 13 19 ENDBRANCH 1 16 TORSDOF 3 ENDMDL MODEL 6082 REMARK Name = DCSD006729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.051 1.014 1.901 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -0.660 1.100 3.155 0.00 0.00 -0.001 A ATOM 3 C LIG 1 -1.692 0.222 3.494 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -2.391 0.293 4.815 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -2.866 -1.101 5.207 0.00 0.00 +0.224 C ATOM 6 C LIG 1 -3.712 -1.717 4.111 0.00 0.00 +0.334 C ATOM 7 O LIG 1 -3.184 -1.592 2.827 0.00 0.00 -0.424 OA ATOM 8 O LIG 1 -4.742 -2.349 4.319 0.00 0.00 -0.249 OA ATOM 9 C LIG 1 -2.110 -0.720 2.554 0.00 0.00 +0.144 A ATOM 10 C LIG 1 -1.514 -0.812 1.297 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -0.475 0.059 0.975 0.00 0.00 +0.003 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.592 -1.016 6.516 0.00 0.00 +0.464 C ATOM 13 N LIG 1 -4.690 -0.277 6.568 0.00 0.00 +0.200 N ATOM 14 H LIG 1 -5.219 -0.184 7.428 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -5.019 0.212 5.744 0.00 0.00 +0.000 HD BRANCH 12 16 ATOM 16 N LIG 1 -3.091 -1.695 7.537 0.00 0.00 +0.200 N ATOM 17 H LIG 1 -3.537 -1.677 8.447 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -2.247 -2.247 7.423 0.00 0.00 +0.000 HD ENDBRANCH 12 16 ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 6083 REMARK Name = DCSD006731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.400 -2.352 -3.424 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.319 -1.304 -3.382 0.00 0.00 +0.039 A ATOM 3 C LIG 1 1.972 -0.901 -4.547 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.706 -1.547 -5.755 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.786 -2.595 -5.797 0.00 0.00 +0.055 A ATOM 6 C LIG 1 0.134 -2.998 -4.631 0.00 0.00 +0.005 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.510 -3.270 -7.055 0.00 0.00 +0.269 C ATOM 8 O LIG 1 1.360 -3.349 -7.952 0.00 0.00 -0.268 OA ATOM 9 N LIG 1 -0.765 -3.849 -7.152 0.00 0.00 -0.175 N ATOM 10 H LIG 1 -1.374 -3.715 -6.349 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -1.314 -4.597 -8.224 0.00 0.00 +0.074 A ATOM 12 C LIG 1 -2.614 -5.096 -8.132 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -3.154 -5.832 -9.187 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.395 -6.070 -10.332 0.00 0.00 +0.139 A ATOM 15 C LIG 1 -1.095 -5.571 -10.424 0.00 0.00 +0.038 A ATOM 16 C LIG 1 -0.555 -4.835 -9.369 0.00 0.00 +0.020 A BRANCH 14 17 ATOM 17 O LIG 1 -2.922 -6.788 -11.361 0.00 0.00 -0.471 OA ATOM 18 C LIG 1 -2.091 -6.994 -12.503 0.00 0.00 +0.253 C ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 5 7 BRANCH 2 19 ATOM 19 C LIG 1 1.605 -0.613 -2.090 0.00 0.00 +0.195 C ATOM 20 O LIG 1 1.930 0.582 -2.140 0.00 0.00 -0.287 OA BRANCH 19 21 ATOM 21 C LIG 1 1.513 -1.293 -0.805 0.00 0.00 +0.035 A ATOM 22 C LIG 1 0.642 -0.857 0.179 0.00 0.00 -0.019 A ATOM 23 C LIG 1 -0.256 0.316 -0.044 0.00 0.00 +0.031 C ATOM 24 C LIG 1 0.595 -1.522 1.403 0.00 0.00 -0.009 A ATOM 25 C LIG 1 1.419 -2.636 1.677 0.00 0.00 -0.027 A ATOM 26 C LIG 1 1.320 -3.318 3.048 0.00 0.00 +0.019 C ATOM 27 C LIG 1 -0.012 -4.098 3.117 0.00 0.00 +0.004 C ATOM 28 C LIG 1 1.344 -2.292 4.206 0.00 0.00 +0.004 C ATOM 29 C LIG 1 2.504 -4.280 3.292 0.00 0.00 +0.004 C ATOM 30 C LIG 1 2.787 -5.155 2.083 0.00 0.00 +0.004 C ATOM 31 C LIG 1 3.198 -4.322 0.849 0.00 0.00 +0.019 C ATOM 32 C LIG 1 3.145 -5.282 -0.363 0.00 0.00 +0.004 C ATOM 33 C LIG 1 4.652 -3.825 1.011 0.00 0.00 +0.004 C ATOM 34 C LIG 1 2.282 -3.106 0.656 0.00 0.00 -0.027 A ATOM 35 C LIG 1 2.323 -2.402 -0.569 0.00 0.00 -0.002 A ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 5 ENDMDL MODEL 6084 REMARK Name = DCSD006732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 0.488 2.150 0.00 0.00 +0.258 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.932 -0.981 0.855 0.00 0.00 +0.149 C ATOM 3 O LIG 1 0.646 -1.580 1.010 0.00 0.00 -0.290 OA ATOM 4 P LIG 1 -0.680 -0.677 0.802 0.00 0.00 +0.373 P ATOM 5 O LIG 1 -0.348 0.191 -0.522 0.00 0.00 -0.292 OA ATOM 6 C LIG 1 0.938 0.779 -0.660 0.00 0.00 +0.154 C ATOM 7 O LIG 1 -1.950 -1.474 0.706 0.00 0.00 -0.255 OA ATOM 8 C LIG 1 2.023 -0.281 -0.507 0.00 0.00 +0.067 C BRANCH 2 10 ATOM 9 C LIG 1 2.725 -3.359 0.605 0.00 0.00 -0.001 A ATOM 10 C LIG 1 2.992 -2.049 1.005 0.00 0.00 +0.005 A ATOM 11 C LIG 1 4.237 -1.725 1.544 0.00 0.00 -0.001 A ATOM 12 C LIG 1 5.215 -2.710 1.683 0.00 0.00 +0.011 A ATOM 13 C LIG 1 4.947 -4.020 1.284 0.00 0.00 +0.058 A ATOM 14 CL LIG 1 6.153 -5.235 1.456 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 3.702 -4.344 0.745 0.00 0.00 +0.011 A ENDBRANCH 2 10 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 O LIG 1 -0.825 -0.324 3.305 0.00 0.00 -0.340 OA BRANCH 16 17 ATOM 17 C LIG 1 -1.265 0.435 4.424 0.00 0.00 +0.167 C BRANCH 17 18 ATOM 18 C LIG 1 -1.397 -0.478 5.626 0.00 0.00 +0.141 C BRANCH 18 19 ATOM 19 N LIG 1 -0.111 -1.095 5.888 0.00 0.00 -0.292 N ATOM 20 C LIG 1 0.341 -2.283 5.743 0.00 0.00 +0.168 C ATOM 21 N LIG 1 -0.248 -3.381 5.209 0.00 0.00 -0.205 NA ATOM 22 C LIG 1 0.569 -4.155 4.553 0.00 0.00 +0.202 C ATOM 23 N LIG 1 1.921 -3.948 4.347 0.00 0.00 -0.204 NA ATOM 24 C LIG 1 2.549 -3.070 5.082 0.00 0.00 +0.192 C ATOM 25 C LIG 1 1.777 -2.342 6.152 0.00 0.00 +0.152 C ATOM 26 N LIG 1 2.225 -0.937 6.323 0.00 0.00 -0.219 NA ATOM 27 C LIG 1 1.134 -0.246 6.241 0.00 0.00 +0.180 C BRANCH 24 28 ATOM 28 N LIG 1 3.889 -2.807 4.964 0.00 0.00 -0.105 N ATOM 29 H LIG 1 4.403 -3.284 4.260 0.00 0.00 +0.000 HD ATOM 30 H LIG 1 4.297 -2.149 5.587 0.00 0.00 +0.000 HD ENDBRANCH 24 28 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 7 ENDMDL MODEL 6085 REMARK Name = DCSD006733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.938 -2.752 -3.292 0.00 0.00 +0.174 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -8.764 -2.645 -0.017 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -7.394 -2.622 0.243 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -6.483 -2.656 -0.813 0.00 0.00 -0.001 A ATOM 5 C LIG 1 -6.942 -2.714 -2.129 0.00 0.00 +0.012 A ATOM 6 C LIG 1 -8.313 -2.737 -2.389 0.00 0.00 -0.001 A ATOM 7 C LIG 1 -9.224 -2.703 -1.333 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 -4.708 -3.421 -2.667 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -3.491 -2.741 -2.625 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -2.372 -3.350 -2.057 0.00 0.00 -0.000 A ATOM 11 C LIG 1 -2.470 -4.638 -1.531 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -3.687 -5.318 -1.573 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -4.806 -4.709 -2.141 0.00 0.00 -0.001 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 C LIG 1 -6.340 -3.484 -4.579 0.00 0.00 +0.012 A ATOM 15 C LIG 1 -5.831 -3.063 -5.808 0.00 0.00 -0.001 A ATOM 16 C LIG 1 -6.197 -3.728 -6.979 0.00 0.00 -0.000 A ATOM 17 C LIG 1 -7.071 -4.813 -6.921 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.580 -5.234 -5.692 0.00 0.00 -0.000 A ATOM 19 C LIG 1 -7.215 -4.569 -4.521 0.00 0.00 -0.001 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 O LIG 1 -5.675 -1.396 -3.713 0.00 0.00 -0.248 OA BRANCH 20 21 ATOM 21 N LIG 1 -6.840 -0.655 -3.701 0.00 0.00 -0.104 N ATOM 22 C LIG 1 -7.249 0.034 -2.603 0.00 0.00 +0.278 C ATOM 23 O LIG 1 -6.727 0.181 -1.516 0.00 0.00 -0.267 OA ATOM 24 C LIG 1 -8.547 0.593 -2.994 0.00 0.00 +0.060 A ATOM 25 C LIG 1 -8.792 0.230 -4.317 0.00 0.00 +0.060 A ATOM 26 C LIG 1 -9.938 0.617 -4.980 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -10.854 1.393 -4.265 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -10.606 1.762 -2.925 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.437 1.361 -2.272 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -7.654 -0.566 -4.787 0.00 0.00 +0.278 C ATOM 31 O LIG 1 -7.540 -1.027 -5.906 0.00 0.00 -0.267 OA ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 5 ENDMDL MODEL 6086 REMARK Name = DCSD006734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.275 1.133 3.544 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -0.361 0.114 2.656 0.00 0.00 +0.000 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.001 A ATOM 4 C LIG 1 0.549 -1.215 0.786 0.00 0.00 +0.011 A ATOM 5 C LIG 1 1.629 -1.788 0.114 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 1.365 -2.691 -1.327 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 2.923 -1.631 0.611 0.00 0.00 +0.011 A ATOM 8 C LIG 1 3.137 -0.900 1.779 0.00 0.00 +0.001 A ATOM 9 C LIG 1 2.058 -0.327 2.451 0.00 0.00 +0.000 A ENDBRANCH 2 3 BRANCH 1 15 ATOM 10 C LIG 1 -1.520 1.800 5.621 0.00 0.00 +0.149 A ATOM 11 N LIG 1 -2.557 2.360 6.284 0.00 0.00 -0.234 NA ATOM 12 C LIG 1 -3.536 2.897 5.523 0.00 0.00 +0.100 A ATOM 13 C LIG 1 -3.528 2.900 4.137 0.00 0.00 +0.021 A ATOM 14 C LIG 1 -2.445 2.314 3.491 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -1.417 1.751 4.240 0.00 0.00 +0.028 A BRANCH 10 16 ATOM 16 C LIG 1 -0.524 1.251 6.487 0.00 0.00 +0.120 C ATOM 17 N LIG 1 0.285 0.805 7.189 0.00 0.00 -0.189 NA ENDBRANCH 10 16 ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 6087 REMARK Name = DCSD006735 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.923 4.060 -0.588 0.00 0.00 +0.011 A ATOM 2 C LIG 1 2.203 3.613 -0.262 0.00 0.00 +0.054 A ATOM 3 C LIG 1 3.292 3.978 -1.054 0.00 0.00 +0.011 A ATOM 4 C LIG 1 3.100 4.788 -2.173 0.00 0.00 +0.075 A ATOM 5 C LIG 1 1.820 5.235 -2.499 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.731 4.871 -1.706 0.00 0.00 +0.075 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.405 2.759 0.916 0.00 0.00 +0.249 C ATOM 8 O LIG 1 2.641 3.339 1.975 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 2.325 1.374 0.749 0.00 0.00 -0.273 N ATOM 10 C LIG 1 2.621 0.492 1.877 0.00 0.00 +0.113 C ATOM 11 C LIG 1 1.566 -0.600 2.018 0.00 0.00 +0.110 C ATOM 12 N LIG 1 1.398 -1.334 0.762 0.00 0.00 -0.214 NA ATOM 13 H LIG 1 0.676 -2.044 0.881 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 1.011 -0.426 -0.319 0.00 0.00 +0.110 C ATOM 15 C LIG 1 2.044 0.683 -0.516 0.00 0.00 +0.113 C ENDBRANCH 2 7 BRANCH 5 16 ATOM 16 N LIG 1 1.624 6.061 -3.637 0.00 0.00 +0.081 N ATOM 17 O LIG 1 2.617 6.377 -4.337 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 0.464 6.452 -3.913 0.00 0.00 -0.576 OA ENDBRANCH 5 16 TORSDOF 2 ENDMDL MODEL 6088 REMARK Name = DCSD006737 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.761 -2.040 2.727 0.00 0.00 +0.265 C ATOM 2 O LIG 1 1.999 -2.963 2.454 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 2.446 -0.978 3.570 0.00 0.00 -0.190 N ATOM 4 H LIG 1 3.159 -0.285 3.794 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 4.739 -3.241 1.794 0.00 0.00 +0.011 A ATOM 6 C LIG 1 4.132 -2.038 2.155 0.00 0.00 +0.056 A ATOM 7 C LIG 1 4.813 -0.833 1.978 0.00 0.00 +0.011 A ATOM 8 C LIG 1 6.100 -0.831 1.441 0.00 0.00 +0.075 A ATOM 9 C LIG 1 6.707 -2.034 1.081 0.00 0.00 +0.290 A ATOM 10 C LIG 1 6.027 -3.239 1.257 0.00 0.00 +0.075 A BRANCH 9 11 ATOM 11 N LIG 1 8.017 -2.032 0.533 0.00 0.00 +0.081 N ATOM 12 O LIG 1 8.612 -0.937 0.382 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 8.545 -3.125 0.215 0.00 0.00 -0.576 OA ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 3 14 ATOM 14 C LIG 1 1.172 -0.853 4.218 0.00 0.00 +0.224 C BRANCH 14 15 ATOM 15 C LIG 1 0.162 -0.083 3.401 0.00 0.00 +0.339 C ATOM 16 O LIG 1 -0.983 0.115 3.796 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 0.672 0.345 2.213 0.00 0.00 -0.447 OA BRANCH 17 18 ATOM 18 C LIG 1 -0.228 1.084 1.380 0.00 0.00 +0.209 C ATOM 19 C LIG 1 0.492 1.482 0.109 0.00 0.00 +0.051 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 3 14 TORSDOF 6 ENDMDL MODEL 6089 REMARK Name = DCSD006738 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.145 A ATOM 2 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.234 NA ATOM 3 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.100 A ATOM 4 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.020 A ATOM 5 C LIG 1 1.388 -0.068 1.652 0.00 0.00 -0.001 A ATOM 6 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.898 -0.245 3.626 0.00 0.00 +0.033 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.911 -2.139 4.693 0.00 0.00 +0.119 C ATOM 9 N LIG 1 1.058 -2.646 5.726 0.00 0.00 -0.189 NA ENDBRANCH 1 8 TORSDOF 1 ENDMDL MODEL 6090 REMARK Name = DCSD006739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.356 -2.067 0.388 0.00 0.00 +0.063 A ATOM 2 N LIG 1 0.357 -2.535 -0.909 0.00 0.00 -0.226 NA ATOM 3 C LIG 1 0.167 -3.837 -0.886 0.00 0.00 +0.200 A ATOM 4 S LIG 1 -0.017 -4.561 0.663 0.00 0.00 -0.053 S ATOM 5 C LIG 1 0.571 -0.626 0.694 0.00 0.00 +0.048 C ATOM 6 C LIG 1 0.166 -0.296 2.142 0.00 0.00 +0.024 C ATOM 7 C LIG 1 0.681 -1.355 3.141 0.00 0.00 +0.078 C ATOM 8 C LIG 1 0.115 -2.759 2.833 0.00 0.00 +0.052 C ATOM 9 C LIG 1 0.174 -3.024 1.367 0.00 0.00 +0.025 A ENDROOT BRANCH 3 10 ATOM 10 N LIG 1 0.110 -4.622 -1.996 0.00 0.00 -0.100 N ATOM 11 H LIG 1 -0.087 -5.627 -1.935 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.167 -4.225 -2.939 0.00 0.00 +0.000 HD ENDBRANCH 3 10 BRANCH 7 13 ATOM 13 N LIG 1 0.370 -0.968 4.496 0.00 0.00 -0.219 NA ATOM 14 H LIG 1 0.446 0.043 4.572 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 1.288 -1.599 5.430 0.00 0.00 +0.089 C BRANCH 15 16 ATOM 16 C LIG 1 0.984 -1.234 6.878 0.00 0.00 +0.019 C ATOM 17 C LIG 1 1.954 -1.873 7.862 0.00 0.00 +0.002 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 7 13 TORSDOF 4 ENDMDL MODEL 6091 REMARK Name = DCSD006740 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.356 -2.067 0.388 0.00 0.00 +0.063 A ATOM 2 N LIG 1 0.357 -2.535 -0.909 0.00 0.00 -0.226 NA ATOM 3 C LIG 1 0.167 -3.837 -0.886 0.00 0.00 +0.200 A ATOM 4 S LIG 1 -0.017 -4.561 0.663 0.00 0.00 -0.053 S ATOM 5 C LIG 1 0.571 -0.626 0.694 0.00 0.00 +0.740 C ATOM 6 C LIG 1 0.166 -0.296 2.142 0.00 0.00 -0.460 C ATOM 7 C LIG 1 0.681 -1.355 3.141 0.00 0.00 -0.110 C ATOM 8 C LIG 1 0.115 -2.759 2.833 0.00 0.00 -0.397 C ATOM 9 C LIG 1 0.174 -3.024 1.367 0.00 0.00 +0.025 A ENDROOT BRANCH 3 10 ATOM 10 N LIG 1 0.110 -4.622 -1.996 0.00 0.00 -0.100 N ATOM 11 H LIG 1 -0.087 -5.627 -1.935 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.167 -4.225 -2.939 0.00 0.00 -0.243 HD ENDBRANCH 3 10 BRANCH 7 13 ATOM 13 N LIG 1 0.370 -0.968 4.496 0.00 0.00 -0.133 NA ATOM 14 H LIG 1 0.351 -1.682 5.188 0.00 0.00 +0.398 HD ATOM 15 H LIG 1 0.391 0.001 4.717 0.00 0.00 +0.295 HD ENDBRANCH 7 13 TORSDOF 2 ENDMDL MODEL 6092 REMARK Name = DCSD006742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.502 -0.777 1.368 0.00 0.00 +0.316 C ATOM 2 S LIG 1 -0.499 -0.217 0.013 0.00 0.00 +0.151 S ATOM 3 O LIG 1 -1.821 -0.793 0.048 0.00 0.00 -0.099 OA ATOM 4 C LIG 1 0.367 -0.638 -1.479 0.00 0.00 +0.316 C ATOM 5 C LIG 1 -0.547 1.555 0.102 0.00 0.00 +0.316 C ENDROOT TORSDOF 0 ENDMDL MODEL 6093 REMARK Name = DCSD006743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.941 -1.783 0.777 0.00 0.00 +0.075 A ATOM 2 C LIG 1 0.757 -0.760 -0.172 0.00 0.00 +0.155 A ATOM 3 C LIG 1 1.537 -0.711 -1.332 0.00 0.00 +0.126 A ATOM 4 CL LIG 1 1.323 0.534 -2.502 0.00 0.00 -0.076 Cl ATOM 5 C LIG 1 2.489 -1.695 -1.515 0.00 0.00 +0.159 A ATOM 6 O LIG 1 3.322 -1.772 -2.602 0.00 0.00 -0.467 OA ATOM 7 C LIG 1 4.154 -2.954 -2.412 0.00 0.00 +0.237 C ATOM 8 C LIG 1 3.927 -3.904 -3.609 0.00 0.00 +0.059 C ATOM 9 C LIG 1 2.506 -4.470 -3.690 0.00 0.00 +0.005 C ATOM 10 C LIG 1 4.955 -5.038 -3.628 0.00 0.00 +0.074 C ATOM 11 C LIG 1 6.370 -4.510 -3.544 0.00 0.00 +0.176 C ATOM 12 O LIG 1 7.319 -5.141 -4.009 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 6.619 -3.237 -2.826 0.00 0.00 +0.074 C ATOM 14 C LIG 1 5.603 -2.543 -2.293 0.00 0.00 +0.162 C ATOM 15 C LIG 1 3.713 -3.532 -1.073 0.00 0.00 +0.222 C ATOM 16 O LIG 1 4.149 -4.507 -0.492 0.00 0.00 -0.287 OA ATOM 17 C LIG 1 2.656 -2.691 -0.576 0.00 0.00 +0.107 A ATOM 18 C LIG 1 1.906 -2.771 0.580 0.00 0.00 +0.148 A ENDROOT BRANCH 2 19 ATOM 19 O LIG 1 -0.201 0.182 0.069 0.00 0.00 -0.470 OA ATOM 20 C LIG 1 0.203 1.343 0.789 0.00 0.00 +0.253 C ENDBRANCH 2 19 BRANCH 14 21 ATOM 21 O LIG 1 5.826 -1.370 -1.593 0.00 0.00 -0.472 OA ATOM 22 C LIG 1 6.649 -1.563 -0.471 0.00 0.00 +0.252 C ENDBRANCH 14 21 BRANCH 18 23 ATOM 23 O LIG 1 2.086 -3.756 1.492 0.00 0.00 -0.471 OA ATOM 24 C LIG 1 1.250 -3.736 2.652 0.00 0.00 +0.253 C ENDBRANCH 18 23 TORSDOF 3 ENDMDL MODEL 6094 REMARK Name = DCSD006744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.446 -0.978 3.570 0.00 0.00 -0.189 N ATOM 2 H LIG 1 2.683 -1.887 3.173 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 3.324 0.089 3.410 0.00 0.00 +0.271 C ATOM 4 O LIG 1 3.099 1.237 3.786 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 4.600 -0.209 2.712 0.00 0.00 +0.124 A ATOM 6 C LIG 1 5.835 -0.015 3.331 0.00 0.00 +0.294 A ATOM 7 C LIG 1 7.013 -0.304 2.644 0.00 0.00 +0.075 A ATOM 8 C LIG 1 6.958 -0.789 1.337 0.00 0.00 +0.006 A ATOM 9 C LIG 1 5.723 -0.984 0.718 0.00 0.00 +0.001 A ATOM 10 C LIG 1 4.545 -0.694 1.405 0.00 0.00 +0.011 A BRANCH 6 11 ATOM 11 N LIG 1 5.919 0.478 4.663 0.00 0.00 +0.081 N ATOM 12 O LIG 1 5.924 -0.340 5.612 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 5.984 1.717 4.847 0.00 0.00 -0.576 OA ENDBRANCH 6 11 ENDBRANCH 3 5 BRANCH 1 14 ATOM 14 C LIG 1 1.165 -0.843 4.202 0.00 0.00 +0.224 C BRANCH 14 15 ATOM 15 C LIG 1 0.057 -0.497 3.235 0.00 0.00 +0.340 C ATOM 16 O LIG 1 -1.105 -0.350 3.598 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 0.505 -0.376 1.955 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 -0.488 -0.050 0.977 0.00 0.00 +0.235 C BRANCH 18 22 ATOM 19 C LIG 1 1.377 0.222 -2.877 0.00 0.00 +0.000 A ATOM 20 C LIG 1 0.867 -0.999 -2.433 0.00 0.00 -0.000 A ATOM 21 C LIG 1 0.261 -1.087 -1.180 0.00 0.00 -0.001 A ATOM 22 C LIG 1 0.164 0.045 -0.371 0.00 0.00 +0.021 A ATOM 23 C LIG 1 0.673 1.266 -0.815 0.00 0.00 -0.001 A ATOM 24 C LIG 1 1.280 1.354 -2.068 0.00 0.00 -0.000 A ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 1 14 TORSDOF 7 ENDMDL MODEL 6095 REMARK Name = DCSD006745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.905 -1.383 0.278 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.465 -0.163 0.825 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -2.737 -0.182 1.564 0.00 0.00 +0.135 C ATOM 4 C LIG 1 -0.715 1.237 0.640 0.00 0.00 +0.265 A ATOM 5 O LIG 1 -1.219 2.241 1.115 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 0.511 1.134 -0.093 0.00 0.00 +0.094 A ATOM 7 C LIG 1 0.947 -0.095 -0.569 0.00 0.00 +0.159 A ATOM 8 O LIG 1 2.138 0.106 -1.227 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 2.432 1.429 -1.159 0.00 0.00 +0.180 A ATOM 10 C LIG 1 1.459 2.109 -0.469 0.00 0.00 +0.049 A ATOM 11 C LIG 1 0.275 -1.345 -0.403 0.00 0.00 +0.146 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 0.960 -2.551 -1.022 0.00 0.00 +0.393 C ATOM 13 O LIG 1 0.282 -3.155 -1.897 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 2.116 -2.789 -0.579 0.00 0.00 -0.240 OA ENDBRANCH 11 12 BRANCH 1 15 ATOM 15 N LIG 1 -1.602 -2.552 0.472 0.00 0.00 -0.194 N ATOM 16 H LIG 1 -2.529 -2.548 0.083 0.00 0.00 +0.000 HD BRANCH 15 18 ATOM 17 C LIG 1 -0.261 -3.583 2.172 0.00 0.00 +0.018 A ATOM 18 C LIG 1 -1.179 -3.705 1.129 0.00 0.00 +0.083 A ATOM 19 C LIG 1 -1.655 -4.965 0.763 0.00 0.00 +0.073 A ATOM 20 CL LIG 1 -2.792 -5.160 -0.523 0.00 0.00 -0.081 Cl ATOM 21 C LIG 1 -1.213 -6.101 1.441 0.00 0.00 +0.018 A ATOM 22 C LIG 1 -0.295 -5.978 2.484 0.00 0.00 +0.031 A ATOM 23 I LIG 1 0.363 -7.670 3.494 0.00 0.00 -0.043 I ATOM 24 C LIG 1 0.181 -4.719 2.849 0.00 0.00 +0.007 A ENDBRANCH 15 18 ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 6096 REMARK Name = DCSD006746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.092 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.077 A ATOM 3 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.018 A ATOM 4 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 6 CL LIG 1 -0.567 0.224 2.786 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.019 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 3.944 -2.266 2.784 0.00 0.00 +0.343 C ATOM 9 O LIG 1 3.781 -3.212 3.563 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 O LIG 1 5.149 -1.665 2.546 0.00 0.00 -0.440 OA BRANCH 10 11 ATOM 11 C LIG 1 6.278 -2.183 3.257 0.00 0.00 +0.235 C BRANCH 11 13 ATOM 12 C LIG 1 7.009 -4.564 2.962 0.00 0.00 +0.002 A ATOM 13 C LIG 1 6.912 -3.272 2.444 0.00 0.00 +0.021 A ATOM 14 C LIG 1 7.405 -2.994 1.169 0.00 0.00 +0.002 A ATOM 15 C LIG 1 7.995 -4.007 0.412 0.00 0.00 +0.037 A ATOM 16 C LIG 1 8.091 -5.298 0.931 0.00 0.00 +0.139 A ATOM 17 C LIG 1 7.598 -5.577 2.206 0.00 0.00 +0.037 A BRANCH 16 18 ATOM 18 O LIG 1 8.668 -6.287 0.194 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 9.150 -5.933 -1.101 0.00 0.00 +0.253 C ENDBRANCH 16 18 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 2 20 ATOM 20 N LIG 1 4.003 -2.208 -0.093 0.00 0.00 -0.212 N ATOM 21 H LIG 1 4.429 -2.990 0.393 0.00 0.00 +0.000 HD BRANCH 20 22 ATOM 22 C LIG 1 4.603 -1.909 -1.330 0.00 0.00 +0.071 A ATOM 23 C LIG 1 4.602 -0.598 -1.807 0.00 0.00 +0.020 A ATOM 24 C LIG 1 5.197 -0.302 -3.034 0.00 0.00 +0.038 A ATOM 25 C LIG 1 5.792 -1.317 -3.783 0.00 0.00 +0.139 A ATOM 26 C LIG 1 5.793 -2.628 -3.306 0.00 0.00 +0.038 A ATOM 27 C LIG 1 5.198 -2.924 -2.080 0.00 0.00 +0.020 A BRANCH 25 28 ATOM 28 O LIG 1 6.373 -1.028 -4.980 0.00 0.00 -0.471 OA ATOM 29 C LIG 1 6.963 -2.113 -5.694 0.00 0.00 +0.253 C ENDBRANCH 25 28 ENDBRANCH 20 22 ENDBRANCH 2 20 TORSDOF 8 ENDMDL MODEL 6097 REMARK Name = DCSD006747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.113 -1.328 3.890 0.00 0.00 +0.162 C ATOM 2 N LIG 1 -1.877 -1.889 2.889 0.00 0.00 -0.225 NA ATOM 3 C LIG 1 -1.447 -1.330 1.814 0.00 0.00 +0.107 C ATOM 4 C LIG 1 -0.488 -0.214 2.103 0.00 0.00 +0.102 C ATOM 5 C LIG 1 0.694 -0.354 1.204 0.00 0.00 +0.035 C ATOM 6 C LIG 1 0.583 -0.927 -0.015 0.00 0.00 +0.050 C ATOM 7 C LIG 1 -0.720 -1.458 -0.437 0.00 0.00 +0.023 C ATOM 8 C LIG 1 -1.731 -1.683 0.417 0.00 0.00 +0.100 C ATOM 9 N LIG 1 -0.232 -0.433 3.535 0.00 0.00 -0.225 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -1.103 -3.159 5.516 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -1.282 -1.802 5.249 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -1.619 -0.927 6.281 0.00 0.00 +0.049 A ATOM 13 C LIG 1 -1.776 -1.408 7.581 0.00 0.00 +0.031 A ATOM 14 C LIG 1 -1.597 -2.766 7.848 0.00 0.00 +0.140 A ATOM 15 F LIG 1 -1.747 -3.228 9.096 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -1.260 -3.641 6.816 0.00 0.00 +0.030 A BRANCH 12 17 ATOM 17 C LIG 1 -1.815 0.532 6.023 0.00 0.00 +0.341 C ATOM 18 F LIG 1 -2.833 0.732 5.146 0.00 0.00 -0.193 F ATOM 19 F LIG 1 -2.156 1.181 7.167 0.00 0.00 -0.193 F ENDBRANCH 12 17 ENDBRANCH 1 11 BRANCH 6 20 ATOM 20 N LIG 1 1.615 -1.029 -0.886 0.00 0.00 -0.303 N ATOM 21 C LIG 1 2.390 0.131 -1.302 0.00 0.00 +0.123 C ATOM 22 C LIG 1 2.614 0.096 -2.808 0.00 0.00 +0.164 C ATOM 23 O LIG 1 3.192 -1.155 -3.195 0.00 0.00 -0.350 OA ATOM 24 C LIG 1 2.321 -2.247 -2.880 0.00 0.00 +0.164 C ATOM 25 C LIG 1 2.085 -2.317 -1.377 0.00 0.00 +0.123 C ENDBRANCH 6 20 BRANCH 8 26 ATOM 26 C LIG 1 -3.008 -2.340 -0.039 0.00 0.00 +0.389 C ATOM 27 O LIG 1 -4.050 -1.995 0.591 0.00 0.00 -0.240 OA ATOM 28 O LIG 1 -2.885 -3.159 -0.997 0.00 0.00 -0.240 OA ENDBRANCH 8 26 TORSDOF 4 ENDMDL MODEL 6098 REMARK Name = DCSD006748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.521 1.505 0.700 0.00 0.00 -0.291 N ATOM 2 C LIG 1 1.440 0.651 1.675 0.00 0.00 +0.265 C ATOM 3 O LIG 1 2.182 1.285 2.413 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 1.269 -0.834 1.729 0.00 0.00 +0.107 C ATOM 5 C LIG 1 0.614 -1.410 0.498 0.00 0.00 +0.074 C ATOM 6 C LIG 1 -0.089 -0.647 -0.373 0.00 0.00 +0.032 A ATOM 7 C LIG 1 -0.751 -1.206 -1.550 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -1.544 -0.465 -2.335 0.00 0.00 +0.058 A ATOM 9 CL LIG 1 -2.319 -1.157 -3.714 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 -1.798 0.919 -2.042 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -1.187 1.557 -1.037 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -0.195 0.851 -0.161 0.00 0.00 +0.064 A ENDROOT BRANCH 4 13 ATOM 13 C LIG 1 0.452 -1.252 2.915 0.00 0.00 +0.168 C ATOM 14 N LIG 1 0.913 -1.996 3.884 0.00 0.00 -0.225 NA ATOM 15 C LIG 1 -0.166 -2.107 4.713 0.00 0.00 +0.101 C ATOM 16 C LIG 1 -1.229 -1.359 4.096 0.00 0.00 +0.101 C ATOM 17 C LIG 1 -2.438 -1.270 4.668 0.00 0.00 +0.021 C ATOM 18 C LIG 1 -2.647 -1.956 5.940 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -1.648 -2.657 6.516 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -0.338 -2.744 5.879 0.00 0.00 +0.021 C ATOM 21 N LIG 1 -0.872 -0.836 3.009 0.00 0.00 -0.225 NA ENDBRANCH 4 13 BRANCH 5 22 ATOM 22 N LIG 1 0.806 -2.768 0.374 0.00 0.00 -0.238 N ATOM 23 H LIG 1 -0.009 -3.324 0.366 0.00 0.00 +0.000 HD BRANCH 22 24 ATOM 24 C LIG 1 2.129 -3.301 0.268 0.00 0.00 +0.108 C ATOM 25 C LIG 1 2.673 -3.138 -1.166 0.00 0.00 +0.024 C ATOM 26 C LIG 1 1.911 -4.089 -2.106 0.00 0.00 +0.019 C ATOM 27 C LIG 1 2.099 -5.539 -1.630 0.00 0.00 +0.072 C ATOM 28 N LIG 1 2.862 -5.607 -0.364 0.00 0.00 -0.271 NA ATOM 29 C LIG 1 4.208 -5.035 -0.588 0.00 0.00 +0.072 C ATOM 30 C LIG 1 4.139 -3.603 -1.145 0.00 0.00 +0.019 C ATOM 31 C LIG 1 2.152 -4.795 0.652 0.00 0.00 +0.094 C ENDBRANCH 22 24 ENDBRANCH 5 22 BRANCH 1 32 ATOM 32 C LIG 1 0.600 2.971 0.906 0.00 0.00 +0.136 C BRANCH 32 34 ATOM 33 C LIG 1 3.007 3.350 0.317 0.00 0.00 +0.001 A ATOM 34 C LIG 1 1.659 3.535 0.008 0.00 0.00 +0.001 A ATOM 35 C LIG 1 1.297 4.246 -1.136 0.00 0.00 +0.001 A ATOM 36 C LIG 1 2.282 4.772 -1.972 0.00 0.00 +0.037 A ATOM 37 C LIG 1 3.630 4.587 -1.663 0.00 0.00 +0.139 A ATOM 38 C LIG 1 3.992 3.876 -0.519 0.00 0.00 +0.037 A BRANCH 37 39 ATOM 39 O LIG 1 4.591 5.101 -2.478 0.00 0.00 -0.471 OA ATOM 40 C LIG 1 4.151 5.817 -3.631 0.00 0.00 +0.253 C ENDBRANCH 37 39 ENDBRANCH 32 34 ENDBRANCH 1 32 TORSDOF 6 ENDMDL MODEL 6099 REMARK Name = DCSD006750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.010 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.106 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.465 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.167 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.163 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.026 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.013 -2.072 4.693 0.00 0.00 +0.465 N ATOM 8 H LIG 1 0.390 -2.753 5.069 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 1.874 -1.841 5.138 0.00 0.00 +0.000 HD ENDBRANCH 3 7 BRANCH 5 10 ATOM 10 C LIG 1 -1.858 -1.727 0.915 0.00 0.00 +0.359 C ATOM 11 O LIG 1 -2.221 -1.318 -0.197 0.00 0.00 -0.243 OA BRANCH 10 12 ATOM 12 O LIG 1 -2.570 -2.621 1.668 0.00 0.00 -0.444 OA BRANCH 12 13 ATOM 13 C LIG 1 -3.802 -3.098 1.117 0.00 0.00 +0.209 C ATOM 14 C LIG 1 -4.435 -4.069 2.091 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 5 10 TORSDOF 4 ENDMDL MODEL 6100 REMARK Name = DCSD006751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.972 0.380 0.215 0.00 0.00 +0.162 C ATOM 2 N LIG 1 0.862 1.195 0.291 0.00 0.00 -0.225 NA ATOM 3 C LIG 1 -0.131 0.379 0.283 0.00 0.00 +0.107 C ATOM 4 C LIG 1 0.316 -1.052 0.397 0.00 0.00 +0.101 C ATOM 5 C LIG 1 -0.418 -1.867 -0.614 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -1.648 -1.494 -1.010 0.00 0.00 +0.002 C ATOM 7 C LIG 1 -2.268 -0.279 -0.505 0.00 0.00 +0.008 C ATOM 8 C LIG 1 -1.563 0.675 0.122 0.00 0.00 +0.099 C ATOM 9 N LIG 1 1.763 -0.908 0.177 0.00 0.00 -0.225 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.538 1.874 -0.931 0.00 0.00 +0.005 A ATOM 11 C LIG 1 3.283 0.989 0.117 0.00 0.00 +0.037 A ATOM 12 C LIG 1 4.282 0.705 1.048 0.00 0.00 +0.049 A ATOM 13 C LIG 1 5.535 1.305 0.932 0.00 0.00 +0.031 A ATOM 14 C LIG 1 5.790 2.189 -0.116 0.00 0.00 +0.140 A ATOM 15 F LIG 1 6.994 2.766 -0.228 0.00 0.00 -0.204 F ATOM 16 C LIG 1 4.792 2.474 -1.048 0.00 0.00 +0.030 A BRANCH 12 17 ATOM 17 C LIG 1 4.035 -0.238 2.181 0.00 0.00 +0.341 C ATOM 18 F LIG 1 5.137 -0.342 2.968 0.00 0.00 -0.193 F ATOM 19 F LIG 1 3.034 0.218 2.977 0.00 0.00 -0.193 F ENDBRANCH 12 17 ENDBRANCH 1 11 BRANCH 8 20 ATOM 20 C LIG 1 -2.198 1.983 0.521 0.00 0.00 +0.389 C ATOM 21 O LIG 1 -1.431 2.802 1.106 0.00 0.00 -0.240 OA ATOM 22 O LIG 1 -3.423 2.104 0.223 0.00 0.00 -0.240 OA ENDBRANCH 8 20 TORSDOF 3 ENDMDL MODEL 6101 REMARK Name = DCSD006754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.164 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.296 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.288 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.281 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.019 A ATOM 6 O LIG 1 -0.242 0.051 2.547 0.00 0.00 -0.869 OA ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.252 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.018 -2.215 -0.078 0.00 0.00 +0.081 N ATOM 9 O LIG 1 4.940 -2.745 0.588 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 4.036 -2.186 -1.333 0.00 0.00 -0.576 OA ENDBRANCH 2 8 BRANCH 4 11 ATOM 11 N LIG 1 1.806 -1.132 4.103 0.00 0.00 +0.080 N ATOM 12 O LIG 1 1.280 -2.116 4.669 0.00 0.00 +0.041 OA ATOM 13 O LIG 1 2.337 -0.193 4.736 0.00 0.00 -0.576 OA ENDBRANCH 4 11 TORSDOF 2 ENDMDL MODEL 6102 REMARK Name = DCSD006755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.141 1.672 -1.506 0.00 0.00 +0.002 C ATOM 2 C LIG 1 1.955 0.470 -1.426 0.00 0.00 +0.002 C ATOM 3 C LIG 1 1.768 -0.434 -0.449 0.00 0.00 +0.021 C ATOM 4 C LIG 1 0.741 -0.188 0.605 0.00 0.00 +0.100 C ATOM 5 N LIG 1 -0.025 -1.368 1.041 0.00 0.00 -0.229 NA ATOM 6 C LIG 1 -1.267 -0.994 0.918 0.00 0.00 +0.150 C ATOM 7 N LIG 1 -1.525 0.217 0.318 0.00 0.00 -0.229 NA ATOM 8 C LIG 1 -0.356 0.663 0.020 0.00 0.00 +0.100 C ATOM 9 C LIG 1 -0.009 1.813 -0.828 0.00 0.00 +0.021 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.422 -1.852 1.308 0.00 0.00 +0.175 C BRANCH 10 11 ATOM 11 C LIG 1 -2.812 -2.781 0.180 0.00 0.00 +0.325 C ATOM 12 O LIG 1 -2.275 -2.839 -0.917 0.00 0.00 -0.250 OA BRANCH 11 13 ATOM 13 O LIG 1 -3.879 -3.533 0.588 0.00 0.00 -0.448 OA BRANCH 13 14 ATOM 14 C LIG 1 -4.386 -4.459 -0.379 0.00 0.00 +0.209 C ATOM 15 C LIG 1 -5.556 -5.208 0.222 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 6 10 TORSDOF 4 ENDMDL MODEL 6103 REMARK Name = DCSD006756 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.273 -2.051 2.927 0.00 0.00 +0.039 A ATOM 2 C LIG 1 3.032 -3.097 2.042 0.00 0.00 +0.093 A ATOM 3 C LIG 1 1.874 -3.095 1.273 0.00 0.00 +0.052 A ATOM 4 C LIG 1 0.996 -2.034 1.424 0.00 0.00 +0.133 A ATOM 5 N LIG 1 1.196 -1.001 2.272 0.00 0.00 -0.229 NA ATOM 6 C LIG 1 2.333 -1.037 3.004 0.00 0.00 +0.102 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.164 -2.047 0.643 0.00 0.00 -0.288 N ATOM 8 C LIG 1 -1.119 -3.153 0.769 0.00 0.00 +0.124 C ATOM 9 C LIG 1 -2.000 -3.217 -0.474 0.00 0.00 +0.164 C ATOM 10 O LIG 1 -2.627 -1.957 -0.708 0.00 0.00 -0.350 OA ATOM 11 C LIG 1 -1.649 -0.950 -0.966 0.00 0.00 +0.164 C ATOM 12 C LIG 1 -0.749 -0.757 0.249 0.00 0.00 +0.124 C ENDBRANCH 4 7 BRANCH 2 13 ATOM 13 N LIG 1 3.958 -4.153 1.926 0.00 0.00 -0.128 N ATOM 14 H LIG 1 3.795 -4.874 1.252 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 4.809 -4.117 2.451 0.00 0.00 +0.000 HD ENDBRANCH 2 13 TORSDOF 2 ENDMDL MODEL 6104 REMARK Name = DCSD006757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.095 0.671 -1.111 0.00 0.00 +0.119 C ATOM 2 N LIG 1 2.237 0.505 0.241 0.00 0.00 -0.224 NA ATOM 3 C LIG 1 1.187 -0.179 0.576 0.00 0.00 +0.166 C ATOM 4 N LIG 1 0.839 -0.447 1.873 0.00 0.00 -0.224 NA ATOM 5 C LIG 1 -0.437 -0.370 2.103 0.00 0.00 +0.110 C ATOM 6 C LIG 1 -1.483 -0.050 1.093 0.00 0.00 +0.081 C ATOM 7 BR LIG 1 -3.175 0.420 1.672 0.00 0.00 -0.045 Br ATOM 8 C LIG 1 -1.103 -0.175 -0.188 0.00 0.00 +0.152 C ATOM 9 F LIG 1 -1.994 0.063 -1.176 0.00 0.00 -0.203 F ATOM 10 C LIG 1 0.275 -0.630 -0.544 0.00 0.00 +0.082 C ATOM 11 C LIG 1 0.998 0.105 -1.629 0.00 0.00 +0.113 C ENDROOT BRANCH 11 12 ATOM 12 N LIG 1 0.560 0.086 -2.910 0.00 0.00 -0.126 N ATOM 13 H LIG 1 -0.294 -0.390 -3.127 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 1.100 0.549 -3.616 0.00 0.00 +0.000 HD ENDBRANCH 11 12 TORSDOF 1 ENDMDL MODEL 6105 REMARK Name = DCSD006758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.096 -3.200 2.601 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.203 -3.345 3.984 0.00 0.00 +0.037 A ATOM 3 C LIG 1 1.472 -2.514 4.832 0.00 0.00 +0.050 A ATOM 4 C LIG 1 0.633 -1.536 4.297 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.526 -1.390 2.914 0.00 0.00 +0.139 A ATOM 6 C LIG 1 1.257 -2.222 2.066 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 3.086 -4.375 4.515 0.00 0.00 +0.162 C ATOM 8 N LIG 1 2.883 -5.680 4.129 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 3.849 -6.322 4.684 0.00 0.00 +0.107 C ATOM 10 C LIG 1 4.625 -5.454 5.637 0.00 0.00 +0.103 C ATOM 11 C LIG 1 6.084 -5.660 5.400 0.00 0.00 +0.050 C ATOM 12 C LIG 1 6.518 -6.838 4.923 0.00 0.00 +0.142 C ATOM 13 F LIG 1 7.839 -7.062 4.768 0.00 0.00 -0.204 F ATOM 14 C LIG 1 5.605 -7.914 4.580 0.00 0.00 +0.038 C ATOM 15 C LIG 1 4.285 -7.708 4.449 0.00 0.00 +0.101 C ATOM 16 N LIG 1 4.099 -4.125 5.292 0.00 0.00 -0.225 NA BRANCH 15 17 ATOM 17 C LIG 1 3.368 -8.807 3.978 0.00 0.00 +0.389 C ATOM 18 O LIG 1 2.144 -8.493 3.893 0.00 0.00 -0.240 OA ATOM 19 O LIG 1 3.931 -9.912 3.724 0.00 0.00 -0.240 OA ENDBRANCH 15 17 ENDBRANCH 2 7 BRANCH 3 20 ATOM 20 C LIG 1 1.570 -2.648 6.317 0.00 0.00 +0.341 C ATOM 21 F LIG 1 0.758 -1.752 6.934 0.00 0.00 -0.193 F ATOM 22 F LIG 1 1.162 -3.880 6.716 0.00 0.00 -0.193 F ENDBRANCH 3 20 BRANCH 5 23 ATOM 23 O LIG 1 -0.301 -0.431 2.388 0.00 0.00 -0.473 OA BRANCH 23 24 ATOM 24 C LIG 1 0.072 0.121 1.134 0.00 0.00 +0.237 C BRANCH 24 25 ATOM 25 C LIG 1 -0.438 1.544 1.050 0.00 0.00 +0.191 C ATOM 26 O LIG 1 -1.868 1.566 1.055 0.00 0.00 -0.330 OA ATOM 27 C LIG 1 -2.215 2.772 0.355 0.00 0.00 +0.188 C ATOM 28 O LIG 1 -1.053 3.298 -0.307 0.00 0.00 -0.332 OA ATOM 29 C LIG 1 -3.280 2.442 -0.683 0.00 0.00 +0.061 C ATOM 30 C LIG 1 -2.717 3.808 1.353 0.00 0.00 +0.061 C ATOM 31 C LIG 1 -0.092 2.244 -0.241 0.00 0.00 +0.178 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 TORSDOF 6 ENDMDL MODEL 6106 REMARK Name = DCSD006760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.824 -2.315 3.601 0.00 0.00 +0.177 A ATOM 2 O LIG 1 -3.030 -3.509 2.986 0.00 0.00 -0.353 OA ATOM 3 N LIG 1 -2.408 -3.522 1.745 0.00 0.00 -0.077 NA ATOM 4 C LIG 1 -1.815 -2.323 1.599 0.00 0.00 +0.123 A ATOM 5 C LIG 1 -1.052 -1.800 0.540 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -0.599 -0.483 0.771 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -0.881 0.258 1.963 0.00 0.00 +0.035 A ATOM 8 BR LIG 1 -0.184 2.022 2.107 0.00 0.00 -0.049 Br ATOM 9 C LIG 1 -1.642 -0.242 3.039 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -2.070 -1.536 2.778 0.00 0.00 +0.059 A ENDROOT BRANCH 1 16 ATOM 11 C LIG 1 -3.643 -2.923 7.187 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -4.583 -1.920 7.422 0.00 0.00 +0.011 A ATOM 13 C LIG 1 -4.942 -1.047 6.395 0.00 0.00 +0.058 A ATOM 14 CL LIG 1 -6.101 0.191 6.687 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 -4.362 -1.177 5.134 0.00 0.00 +0.015 A ATOM 16 C LIG 1 -3.422 -2.181 4.899 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -3.062 -3.054 5.926 0.00 0.00 +0.003 A ENDBRANCH 1 16 TORSDOF 1 ENDMDL MODEL 6107 REMARK Name = DCSD006761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.748 -0.434 2.561 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -2.235 -0.971 1.370 0.00 0.00 +0.092 A ATOM 3 C LIG 1 -3.534 -1.474 1.311 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -4.347 -1.441 2.445 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -3.860 -0.904 3.636 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 -4.961 -0.858 5.171 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 -2.560 -0.400 3.695 0.00 0.00 +0.011 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -1.427 -1.016 0.211 0.00 0.00 -0.128 N ATOM 9 H LIG 1 -0.482 -0.699 0.266 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -1.786 -1.450 -0.614 0.00 0.00 +0.000 HD ENDBRANCH 2 8 BRANCH 1 11 ATOM 11 C LIG 1 -0.361 0.114 2.656 0.00 0.00 +0.197 C ATOM 12 O LIG 1 -0.069 1.058 1.907 0.00 0.00 -0.286 OA BRANCH 11 18 ATOM 13 C LIG 1 2.562 -0.094 4.991 0.00 0.00 +0.001 A ATOM 14 C LIG 1 2.520 -1.439 5.358 0.00 0.00 +0.011 A ATOM 15 C LIG 1 1.532 -2.274 4.837 0.00 0.00 +0.058 A ATOM 16 CL LIG 1 1.481 -3.933 5.290 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 0.585 -1.764 3.949 0.00 0.00 +0.015 A ATOM 18 C LIG 1 0.626 -0.418 3.582 0.00 0.00 +0.040 A ATOM 19 C LIG 1 1.615 0.416 4.103 0.00 0.00 +0.003 A ENDBRANCH 11 18 ENDBRANCH 1 11 TORSDOF 3 ENDMDL MODEL 6108 REMARK Name = DCSD006762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.000 -2.204 -0.066 0.00 0.00 -0.228 N ATOM 2 C LIG 1 4.527 -1.929 -1.336 0.00 0.00 +0.260 C ATOM 3 O LIG 1 4.124 -1.056 -2.100 0.00 0.00 -0.509 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 1.952 -0.950 -0.333 0.00 0.00 +0.016 A ATOM 5 C LIG 1 2.932 -1.502 0.493 0.00 0.00 +0.060 A ATOM 6 C LIG 1 2.844 -1.351 1.877 0.00 0.00 +0.016 A ATOM 7 C LIG 1 1.776 -0.648 2.435 0.00 0.00 +0.008 A ATOM 8 C LIG 1 0.796 -0.096 1.610 0.00 0.00 +0.035 A ATOM 9 BR LIG 1 -0.651 0.856 2.366 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 0.884 -0.247 0.226 0.00 0.00 +0.008 A ENDBRANCH 1 5 BRANCH 1 11 ATOM 11 O LIG 1 4.667 -3.273 0.595 0.00 0.00 -0.413 OA ATOM 12 H LIG 1 4.169 -3.304 1.430 0.00 0.00 +0.000 HD ENDBRANCH 1 11 BRANCH 2 13 ATOM 13 O LIG 1 5.599 -2.777 -1.657 0.00 0.00 -0.432 OA BRANCH 13 14 ATOM 14 C LIG 1 6.163 -2.545 -2.916 0.00 0.00 +0.148 A ATOM 15 C LIG 1 5.673 -3.220 -4.034 0.00 0.00 +0.038 A ATOM 16 C LIG 1 6.235 -2.989 -5.290 0.00 0.00 +0.015 A ATOM 17 C LIG 1 7.287 -2.084 -5.427 0.00 0.00 +0.058 A ATOM 18 CL LIG 1 7.982 -1.800 -6.976 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 7.777 -1.409 -4.309 0.00 0.00 +0.015 A ATOM 20 C LIG 1 7.215 -1.640 -3.054 0.00 0.00 +0.038 A ENDBRANCH 13 14 ENDBRANCH 2 13 TORSDOF 4 ENDMDL MODEL 6109 REMARK Name = DCSD006763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.011 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.334 0.099 2.641 0.00 0.00 +0.081 N ATOM 8 O LIG 1 -0.353 0.069 3.895 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 -1.256 0.628 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 7 BRANCH 2 10 ATOM 10 C LIG 1 4.074 -2.244 -0.112 0.00 0.00 +0.140 C BRANCH 10 11 ATOM 11 C LIG 1 5.166 -1.195 -0.320 0.00 0.00 +0.369 C ATOM 12 O LIG 1 5.431 -0.926 -1.526 0.00 0.00 -0.245 OA ATOM 13 O LIG 1 5.665 -0.722 0.740 0.00 0.00 -0.245 OA ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 6110 REMARK Name = DCSD006764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.194 -4.348 -0.872 0.00 0.00 +0.054 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.358 -5.273 -0.605 0.00 0.00 -0.009 A ATOM 3 C LIG 1 -3.834 -5.509 0.685 0.00 0.00 +0.064 A ATOM 4 CL LIG 1 -3.068 -4.718 2.026 0.00 0.00 -0.082 Cl ATOM 5 C LIG 1 -4.912 -6.372 0.884 0.00 0.00 +0.068 A ATOM 6 CL LIG 1 -5.553 -6.710 2.454 0.00 0.00 -0.081 Cl ATOM 7 C LIG 1 -5.514 -6.998 -0.207 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -5.038 -6.762 -1.497 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -3.960 -5.900 -1.696 0.00 0.00 -0.003 A ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 -2.619 -2.890 -1.110 0.00 0.00 +0.194 C BRANCH 10 11 ATOM 11 C LIG 1 -3.105 -2.693 -2.490 0.00 0.00 +0.084 C ATOM 12 N LIG 1 -3.493 -2.540 -3.574 0.00 0.00 -0.195 NA ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -1.441 -1.970 -0.831 0.00 0.00 +0.331 C ATOM 14 O LIG 1 -0.608 -1.622 -1.657 0.00 0.00 -0.249 OA BRANCH 13 15 ATOM 15 O LIG 1 -1.458 -1.600 0.486 0.00 0.00 -0.448 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.397 -0.732 0.897 0.00 0.00 +0.209 C ATOM 17 C LIG 1 -0.558 -0.419 2.369 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 13 ENDBRANCH 1 10 TORSDOF 6 ENDMDL MODEL 6111 REMARK Name = DCSD006765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.125 0.599 -0.935 0.00 0.00 -0.218 N ATOM 2 C LIG 1 -0.831 -0.621 -0.789 0.00 0.00 +0.171 C ATOM 3 S LIG 1 -1.993 -1.277 -1.825 0.00 0.00 -0.016 S ATOM 4 N LIG 1 -0.553 -1.343 0.366 0.00 0.00 -0.157 N ATOM 5 H LIG 1 -0.964 -2.271 0.424 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 0.214 -0.952 1.444 0.00 0.00 +0.256 C ATOM 7 O LIG 1 0.478 -1.686 2.393 0.00 0.00 -0.272 OA ATOM 8 C LIG 1 0.628 0.481 1.412 0.00 0.00 +0.173 C ATOM 9 C LIG 1 0.713 1.138 0.064 0.00 0.00 +0.244 C ATOM 10 O LIG 1 1.477 2.096 -0.086 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 17 ATOM 11 C LIG 1 -1.182 3.067 -3.521 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -0.291 2.784 -4.556 0.00 0.00 +0.011 A ATOM 13 C LIG 1 0.662 1.777 -4.401 0.00 0.00 +0.055 A ATOM 14 CL LIG 1 1.746 1.459 -5.707 0.00 0.00 -0.083 Cl ATOM 15 C LIG 1 0.723 1.052 -3.210 0.00 0.00 +0.003 A ATOM 16 C LIG 1 1.742 -0.032 -3.031 0.00 0.00 +0.033 C ATOM 17 C LIG 1 -0.168 1.335 -2.175 0.00 0.00 +0.057 A ATOM 18 C LIG 1 -1.121 2.342 -2.331 0.00 0.00 +0.015 A ENDBRANCH 1 17 TORSDOF 1 ENDMDL MODEL 6112 REMARK Name = DCSD006766 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.037 -2.225 -0.115 0.00 0.00 +0.180 C ATOM 2 O LIG 1 3.739 -2.711 -1.224 0.00 0.00 -0.291 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 3.042 -2.135 0.945 0.00 0.00 +0.074 A ATOM 4 C LIG 1 2.007 -3.065 1.037 0.00 0.00 +0.202 A ATOM 5 C LIG 1 1.064 -2.961 2.059 0.00 0.00 +0.084 A ATOM 6 C LIG 1 1.156 -1.926 2.990 0.00 0.00 +0.199 A ATOM 7 C LIG 1 2.191 -0.996 2.898 0.00 0.00 +0.042 A ATOM 8 C LIG 1 3.134 -1.100 1.876 0.00 0.00 +0.009 A BRANCH 4 9 ATOM 9 O LIG 1 1.900 -4.084 0.137 0.00 0.00 -0.286 OA ATOM 10 H LIG 1 1.129 -4.634 0.345 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 6 11 ATOM 11 O LIG 1 0.235 -1.823 3.987 0.00 0.00 -0.286 OA ATOM 12 H LIG 1 -0.417 -2.538 3.917 0.00 0.00 +0.000 HD ENDBRANCH 6 11 ENDBRANCH 1 3 BRANCH 1 13 ATOM 13 C LIG 1 5.467 -1.715 0.132 0.00 0.00 +0.096 C BRANCH 13 18 ATOM 14 C LIG 1 7.856 -2.590 -2.689 0.00 0.00 +0.006 A ATOM 15 C LIG 1 8.481 -3.728 -2.179 0.00 0.00 +0.075 A ATOM 16 C LIG 1 8.128 -4.213 -0.920 0.00 0.00 +0.290 A ATOM 17 C LIG 1 7.150 -3.560 -0.170 0.00 0.00 +0.071 A ATOM 18 C LIG 1 6.524 -2.422 -0.680 0.00 0.00 -0.008 A ATOM 19 C LIG 1 6.878 -1.937 -1.939 0.00 0.00 -0.003 A BRANCH 16 20 ATOM 20 N LIG 1 8.764 -5.372 -0.402 0.00 0.00 +0.081 N ATOM 21 O LIG 1 8.432 -5.792 0.733 0.00 0.00 +0.042 OA ATOM 22 O LIG 1 9.641 -5.945 -1.093 0.00 0.00 -0.576 OA ENDBRANCH 16 20 ENDBRANCH 13 18 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 6113 REMARK Name = DCSD006767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.345 3.834 -2.208 0.00 0.00 +0.176 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.159 5.303 -2.089 0.00 0.00 +0.083 C ATOM 3 N LIG 1 -0.013 6.451 -1.994 0.00 0.00 -0.195 NA ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 0.052 3.154 -0.890 0.00 0.00 +0.330 C ATOM 5 O LIG 1 0.004 1.946 -0.689 0.00 0.00 -0.249 OA BRANCH 4 6 ATOM 6 O LIG 1 0.462 4.084 0.024 0.00 0.00 -0.448 OA BRANCH 6 7 ATOM 7 C LIG 1 0.858 3.568 1.299 0.00 0.00 +0.209 C ATOM 8 C LIG 1 1.280 4.719 2.187 0.00 0.00 +0.051 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 1 9 ATOM 9 C LIG 1 0.536 3.296 -3.379 0.00 0.00 +0.052 C BRANCH 9 10 ATOM 10 C LIG 1 2.033 3.471 -3.221 0.00 0.00 -0.009 A ATOM 11 C LIG 1 2.863 2.419 -2.832 0.00 0.00 +0.064 A ATOM 12 CL LIG 1 2.164 0.863 -2.519 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 4.236 2.627 -2.700 0.00 0.00 +0.068 A ATOM 14 CL LIG 1 5.324 1.370 -2.221 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 4.779 3.886 -2.956 0.00 0.00 +0.012 A ATOM 16 C LIG 1 3.949 4.938 -3.345 0.00 0.00 +0.001 A ATOM 17 C LIG 1 2.576 4.730 -3.478 0.00 0.00 -0.003 A ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 1 18 ATOM 18 C LIG 1 -1.838 3.529 -2.545 0.00 0.00 +0.052 C BRANCH 18 19 ATOM 19 C LIG 1 -2.856 3.950 -1.506 0.00 0.00 -0.009 A ATOM 20 C LIG 1 -3.434 3.036 -0.624 0.00 0.00 +0.064 A ATOM 21 CL LIG 1 -2.974 1.366 -0.717 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 -4.368 3.470 0.317 0.00 0.00 +0.068 A ATOM 23 CL LIG 1 -5.123 2.392 1.440 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 -4.724 4.817 0.376 0.00 0.00 +0.012 A ATOM 25 C LIG 1 -4.147 5.730 -0.506 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -3.213 5.297 -1.446 0.00 0.00 -0.003 A ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 8 ENDMDL MODEL 6114 REMARK Name = DCSD006768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.011 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.055 A ATOM 4 CL LIG 1 4.181 -2.398 2.855 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.742 -1.095 4.173 0.00 0.00 +0.033 C ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.069 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.016 A ENDROOT BRANCH 7 9 ATOM 9 N LIG 1 -0.328 0.095 2.608 0.00 0.00 -0.189 N ATOM 10 H LIG 1 -0.574 -0.328 3.509 0.00 0.00 +0.000 HD BRANCH 9 11 ATOM 11 C LIG 1 -1.167 1.136 2.254 0.00 0.00 +0.196 C ATOM 12 S LIG 1 -2.739 1.201 2.836 0.00 0.00 -0.013 S BRANCH 11 13 ATOM 13 N LIG 1 -0.689 2.142 1.472 0.00 0.00 -0.102 N ATOM 14 H LIG 1 -1.268 2.894 1.119 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.253 2.099 1.096 0.00 0.00 +0.000 HD ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 7 9 TORSDOF 3 ENDMDL MODEL 6115 REMARK Name = DCSD006769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.074 -5.599 0.923 0.00 0.00 +0.184 C ATOM 2 O LIG 1 0.084 -6.015 0.973 0.00 0.00 -0.291 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -3.525 -5.999 0.926 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -2.233 -6.508 1.000 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -2.038 -7.876 1.147 0.00 0.00 +0.024 A ATOM 6 C LIG 1 -3.159 -8.687 1.215 0.00 0.00 +0.099 A ATOM 7 N LIG 1 -4.430 -8.230 1.147 0.00 0.00 -0.242 NA ATOM 8 C LIG 1 -4.580 -6.894 1.004 0.00 0.00 +0.099 A ENDBRANCH 1 4 BRANCH 1 9 ATOM 9 C LIG 1 -1.349 -4.109 0.762 0.00 0.00 +0.178 C BRANCH 9 10 ATOM 10 C LIG 1 -0.144 -3.199 0.699 0.00 0.00 +0.325 C ATOM 11 O LIG 1 1.024 -3.554 0.757 0.00 0.00 -0.250 OA BRANCH 10 12 ATOM 12 O LIG 1 -0.578 -1.906 0.595 0.00 0.00 -0.448 OA BRANCH 12 13 ATOM 13 C LIG 1 0.450 -0.911 0.552 0.00 0.00 +0.209 C ATOM 14 C LIG 1 -0.190 0.456 0.436 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 5 ENDMDL MODEL 6116 REMARK Name = DCSD006770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.146 1.862 1.080 0.00 0.00 +0.063 A ATOM 2 C LIG 1 -0.624 0.646 0.609 0.00 0.00 +0.205 A ATOM 3 C LIG 1 -1.936 0.288 0.951 0.00 0.00 +0.086 A ATOM 4 S LIG 1 -2.808 -1.132 0.531 0.00 0.00 -0.082 S ATOM 5 C LIG 1 -4.196 -0.616 1.382 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -4.012 0.610 1.979 0.00 0.00 +0.027 A ATOM 7 C LIG 1 -2.710 1.143 1.737 0.00 0.00 +0.091 A ATOM 8 N LIG 1 -2.247 2.337 2.201 0.00 0.00 -0.243 NA ATOM 9 C LIG 1 -0.982 2.646 1.852 0.00 0.00 +0.102 A ENDROOT BRANCH 2 10 ATOM 10 O LIG 1 0.178 -0.153 -0.158 0.00 0.00 -0.286 OA ATOM 11 H LIG 1 1.042 0.267 -0.281 0.00 0.00 +0.000 HD ENDBRANCH 2 10 TORSDOF 1 ENDMDL MODEL 6117 REMARK Name = DCSD006771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.466 1.083 0.181 0.00 0.00 +0.032 C ATOM 2 C LIG 1 0.336 0.606 -0.630 0.00 0.00 +0.101 C ATOM 3 N LIG 1 -0.405 1.286 -1.432 0.00 0.00 -0.229 NA ATOM 4 C LIG 1 -1.434 0.425 -1.731 0.00 0.00 +0.140 C ATOM 5 N LIG 1 -1.418 -0.762 -1.196 0.00 0.00 -0.229 NA ATOM 6 C LIG 1 -2.557 0.926 -2.575 0.00 0.00 +0.074 C ATOM 7 C LIG 1 -0.107 -0.831 -0.525 0.00 0.00 +0.106 C ATOM 8 C LIG 1 -0.110 -1.212 0.916 0.00 0.00 +0.096 C ATOM 9 C LIG 1 0.725 -0.620 1.789 0.00 0.00 +0.019 C ATOM 10 C LIG 1 1.620 0.443 1.352 0.00 0.00 +0.059 C ATOM 11 CL LIG 1 2.862 0.939 2.448 0.00 0.00 -0.082 Cl ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -0.977 -2.284 1.403 0.00 0.00 +0.343 C ATOM 13 O LIG 1 -1.400 -2.348 2.548 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 -1.211 -3.153 0.386 0.00 0.00 -0.441 OA ATOM 15 C LIG 1 -2.052 -4.266 0.709 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 8 12 TORSDOF 2 ENDMDL MODEL 6118 REMARK Name = DCSD006772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.102 2.922 -0.276 0.00 0.00 +0.012 A ATOM 2 C LIG 1 1.081 1.879 -0.206 0.00 0.00 +0.064 A ATOM 3 C LIG 1 2.367 2.402 -0.291 0.00 0.00 +0.114 A ATOM 4 S LIG 1 2.377 4.100 -0.450 0.00 0.00 -0.067 S ATOM 5 N LIG 1 3.522 1.704 -0.258 0.00 0.00 -0.237 NA ATOM 6 C LIG 1 3.351 0.371 -0.128 0.00 0.00 +0.109 A ATOM 7 C LIG 1 2.135 -0.282 -0.033 0.00 0.00 +0.134 A ATOM 8 C LIG 1 0.972 0.480 -0.072 0.00 0.00 +0.205 A ATOM 9 C LIG 1 0.669 4.171 -0.409 0.00 0.00 +0.037 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 2.096 -1.730 0.103 0.00 0.00 +0.346 C ATOM 11 O LIG 1 1.207 -2.353 0.700 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 3.165 -2.322 -0.511 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 3.238 -3.751 -0.447 0.00 0.00 +0.209 C ATOM 14 C LIG 1 4.480 -4.214 -1.178 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 10 BRANCH 8 15 ATOM 15 O LIG 1 -0.255 -0.123 0.018 0.00 0.00 -0.286 OA ATOM 16 H LIG 1 -0.953 0.545 -0.025 0.00 0.00 +0.000 HD ENDBRANCH 8 15 TORSDOF 4 ENDMDL MODEL 6119 REMARK Name = DCSD006773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.737 1.424 0.016 0.00 0.00 +0.228 C ATOM 2 O LIG 1 0.789 0.331 -0.910 0.00 0.00 -0.335 OA ATOM 3 C LIG 1 0.561 -0.934 -0.281 0.00 0.00 +0.184 C ATOM 4 C LIG 1 -0.885 -0.989 0.236 0.00 0.00 +0.203 C ATOM 5 C LIG 1 -1.231 0.257 0.993 0.00 0.00 +0.008 C ATOM 6 C LIG 1 -0.476 1.360 0.903 0.00 0.00 +0.016 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.716 2.676 -0.750 0.00 0.00 +0.107 C ATOM 8 N LIG 1 0.699 3.665 -1.356 0.00 0.00 -0.193 NA ENDBRANCH 1 7 BRANCH 4 9 ATOM 9 O LIG 1 -1.047 -2.103 1.106 0.00 0.00 -0.216 OA ATOM 10 H LIG 1 -1.976 -2.106 1.385 0.00 0.00 +0.000 HD ENDBRANCH 4 9 BRANCH 3 11 ATOM 11 C LIG 1 0.837 -2.021 -1.314 0.00 0.00 +0.214 C BRANCH 11 12 ATOM 12 O LIG 1 2.179 -1.900 -1.749 0.00 0.00 -0.218 OA ATOM 13 H LIG 1 2.331 -2.602 -2.405 0.00 0.00 +0.000 HD ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 4 ENDMDL MODEL 6120 REMARK Name = DCSD006775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.002 A ATOM 2 C LIG 1 0.676 -0.526 4.795 0.00 0.00 +0.018 A ATOM 3 C LIG 1 0.633 -0.546 6.189 0.00 0.00 +0.089 A ATOM 4 C LIG 1 1.669 -1.141 6.910 0.00 0.00 +0.025 A ATOM 5 C LIG 1 2.747 -1.715 6.237 0.00 0.00 +0.077 A ATOM 6 C LIG 1 2.790 -1.695 4.843 0.00 0.00 +0.006 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.886 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.281 -2.104 0.550 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.238 -2.125 1.944 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.405 -0.011 2.013 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.448 0.011 0.619 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 3 13 ATOM 13 N LIG 1 -0.458 0.034 6.869 0.00 0.00 -0.128 N ATOM 14 H LIG 1 -0.453 0.054 7.869 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -1.170 0.497 6.343 0.00 0.00 +0.000 HD ENDBRANCH 3 13 BRANCH 5 16 ATOM 16 C LIG 1 3.826 -2.336 6.989 0.00 0.00 +0.342 C ATOM 17 O LIG 1 4.183 -1.985 8.121 0.00 0.00 -0.245 OA BRANCH 16 18 ATOM 18 O LIG 1 4.402 -3.361 6.289 0.00 0.00 -0.440 OA BRANCH 18 19 ATOM 19 C LIG 1 5.480 -4.055 6.927 0.00 0.00 +0.235 C BRANCH 19 20 ATOM 20 C LIG 1 5.977 -5.135 6.012 0.00 0.00 +0.021 A ATOM 21 C LIG 1 6.995 -4.862 5.099 0.00 0.00 -0.001 A ATOM 22 C LIG 1 7.457 -5.866 4.248 0.00 0.00 -0.000 A ATOM 23 C LIG 1 6.901 -7.143 4.310 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.882 -7.417 5.223 0.00 0.00 -0.000 A ATOM 25 C LIG 1 5.420 -6.413 6.074 0.00 0.00 -0.001 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 5 16 TORSDOF 6 ENDMDL MODEL 6121 REMARK Name = DCSD006776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.930 -0.176 0.996 0.00 0.00 +0.097 A ATOM 2 C LIG 1 0.386 -0.221 1.283 0.00 0.00 +0.135 A ATOM 3 N LIG 1 1.120 -1.044 2.087 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 2.334 -0.588 1.950 0.00 0.00 +0.192 A ATOM 5 N LIG 1 2.513 0.499 1.106 0.00 0.00 -0.201 NA ATOM 6 C LIG 1 1.313 0.757 0.669 0.00 0.00 +0.183 A ATOM 7 N LIG 1 0.832 1.709 -0.191 0.00 0.00 -0.224 N ATOM 8 H LIG 1 1.433 2.395 -0.631 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -0.514 1.748 -0.478 0.00 0.00 +0.107 A ATOM 10 C LIG 1 -1.391 0.874 0.060 0.00 0.00 +0.093 A ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 -2.789 1.051 -0.350 0.00 0.00 +0.287 C ATOM 12 O LIG 1 -3.557 1.778 0.275 0.00 0.00 -0.267 OA ATOM 13 N LIG 1 -3.123 0.332 -1.473 0.00 0.00 -0.084 N ATOM 14 H LIG 1 -4.053 0.350 -1.879 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -2.410 -0.240 -1.914 0.00 0.00 +0.000 HD ENDBRANCH 10 11 BRANCH 1 16 ATOM 16 N LIG 1 -1.825 -1.058 1.539 0.00 0.00 -0.211 N ATOM 17 H LIG 1 -2.755 -0.689 1.661 0.00 0.00 +0.000 HD BRANCH 16 20 ATOM 18 C LIG 1 -2.127 -4.246 3.378 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -2.347 -2.926 2.982 0.00 0.00 +0.017 A ATOM 20 C LIG 1 -1.605 -2.380 1.935 0.00 0.00 +0.071 A ATOM 21 C LIG 1 -0.642 -3.152 1.285 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -0.422 -4.471 1.681 0.00 0.00 +0.077 A ATOM 23 C LIG 1 -1.165 -5.018 2.728 0.00 0.00 +0.006 A BRANCH 22 24 ATOM 24 C LIG 1 0.581 -5.277 1.004 0.00 0.00 +0.341 C ATOM 25 O LIG 1 0.520 -6.506 0.873 0.00 0.00 -0.245 OA BRANCH 24 26 ATOM 26 O LIG 1 1.606 -4.506 0.525 0.00 0.00 -0.445 OA BRANCH 26 27 ATOM 27 C LIG 1 2.659 -5.187 -0.165 0.00 0.00 +0.209 C ATOM 28 C LIG 1 3.690 -4.173 -0.614 0.00 0.00 +0.051 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 16 20 ENDBRANCH 1 16 BRANCH 4 29 ATOM 29 S LIG 1 3.685 -1.302 2.784 0.00 0.00 -0.075 S ATOM 30 C LIG 1 2.819 -2.611 3.676 0.00 0.00 +0.077 C ENDBRANCH 4 29 TORSDOF 7 ENDMDL MODEL 6122 REMARK Name = DCSD006777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.617 1.462 2.997 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -0.545 1.073 3.684 0.00 0.00 +0.032 A ATOM 3 C LIG 1 -0.769 1.444 5.010 0.00 0.00 +0.083 A ATOM 4 CL LIG 1 0.355 2.406 5.918 0.00 0.00 -0.080 Cl ATOM 5 C LIG 1 -1.931 1.027 5.621 0.00 0.00 +0.170 A ATOM 6 N LIG 1 -2.851 0.279 4.987 0.00 0.00 -0.142 NA ATOM 7 N LIG 1 -2.635 -0.087 3.687 0.00 0.00 -0.148 NA ATOM 8 C LIG 1 -1.520 0.291 3.040 0.00 0.00 +0.104 A ATOM 9 C LIG 1 -1.301 -0.082 1.716 0.00 0.00 +0.028 A ATOM 10 C LIG 1 -0.146 0.304 1.032 0.00 0.00 +0.036 A ATOM 11 BR LIG 1 0.110 -0.226 -0.764 0.00 0.00 -0.049 Br ATOM 12 C LIG 1 0.815 1.077 1.673 0.00 0.00 +0.007 A ENDROOT BRANCH 5 13 ATOM 13 C LIG 1 -2.274 1.353 6.998 0.00 0.00 +0.304 C ATOM 14 O LIG 1 -1.526 2.053 7.702 0.00 0.00 -0.265 OA ATOM 15 N LIG 1 -3.479 0.869 7.496 0.00 0.00 -0.082 N ATOM 16 H LIG 1 -3.774 1.062 8.448 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 -4.076 0.311 6.895 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 1 ENDMDL MODEL 6123 REMARK Name = DCSD006778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.084 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.083 A ATOM 3 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.018 A ATOM 4 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.008 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 -0.697 0.293 2.868 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 3.989 -2.197 -0.096 0.00 0.00 -0.178 N ATOM 9 H LIG 1 4.729 -2.623 0.471 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 4.174 -2.254 -1.481 0.00 0.00 +0.246 C ATOM 11 O LIG 1 3.433 -1.813 -2.353 0.00 0.00 -0.273 OA ATOM 12 C LIG 1 5.461 -2.952 -1.842 0.00 0.00 +0.097 C ENDBRANCH 2 8 BRANCH 1 13 ATOM 13 C LIG 1 3.928 -2.254 2.769 0.00 0.00 +0.102 C ATOM 14 N LIG 1 4.778 -2.742 3.390 0.00 0.00 -0.191 NA ENDBRANCH 1 13 TORSDOF 2 ENDMDL MODEL 6124 REMARK Name = DCSD006779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.825 -1.058 1.539 0.00 0.00 -0.211 N ATOM 2 H LIG 1 -1.105 -0.616 0.989 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.908 -0.264 1.800 0.00 0.00 +0.097 A ATOM 4 C LIG 1 -4.146 -0.771 1.966 0.00 0.00 +0.135 A ATOM 5 N LIG 1 -4.624 -2.050 1.927 0.00 0.00 -0.217 NA ATOM 6 C LIG 1 -5.899 -1.897 2.161 0.00 0.00 +0.192 A ATOM 7 N LIG 1 -6.357 -0.603 2.361 0.00 0.00 -0.201 NA ATOM 8 C LIG 1 -5.286 0.131 2.246 0.00 0.00 +0.183 A ATOM 9 N LIG 1 -5.082 1.483 2.338 0.00 0.00 -0.224 N ATOM 10 H LIG 1 -5.836 2.132 2.530 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -3.815 1.992 2.168 0.00 0.00 +0.107 A ATOM 12 C LIG 1 -2.749 1.204 1.911 0.00 0.00 +0.093 A BRANCH 12 13 ATOM 13 C LIG 1 -1.469 1.903 1.758 0.00 0.00 +0.287 C ATOM 14 O LIG 1 -1.082 2.307 0.665 0.00 0.00 -0.267 OA ATOM 15 N LIG 1 -0.781 2.046 2.939 0.00 0.00 -0.084 N ATOM 16 H LIG 1 0.121 2.509 2.996 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 -1.192 1.674 3.789 0.00 0.00 +0.000 HD ENDBRANCH 12 13 BRANCH 6 18 ATOM 18 S LIG 1 -6.992 -3.250 2.222 0.00 0.00 -0.075 S ATOM 19 C LIG 1 -5.822 -4.586 1.895 0.00 0.00 +0.077 C ENDBRANCH 6 18 ENDBRANCH 1 3 BRANCH 1 22 ATOM 20 C LIG 1 -1.933 -4.170 3.524 0.00 0.00 +0.077 A ATOM 21 C LIG 1 -2.153 -2.850 3.128 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -1.605 -2.380 1.935 0.00 0.00 +0.071 A ATOM 23 C LIG 1 -0.836 -3.228 1.138 0.00 0.00 +0.017 A ATOM 24 C LIG 1 -0.616 -4.547 1.534 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.164 -5.018 2.727 0.00 0.00 +0.006 A BRANCH 20 26 ATOM 26 C LIG 1 -2.505 -4.662 4.767 0.00 0.00 +0.342 C ATOM 27 O LIG 1 -1.998 -5.546 5.470 0.00 0.00 -0.245 OA BRANCH 26 28 ATOM 28 O LIG 1 -3.677 -4.023 5.069 0.00 0.00 -0.440 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.338 -4.420 6.275 0.00 0.00 +0.235 C BRANCH 29 33 ATOM 30 C LIG 1 -7.930 -2.118 6.726 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.961 -3.332 6.039 0.00 0.00 -0.000 A ATOM 32 C LIG 1 -6.793 -4.080 5.893 0.00 0.00 -0.001 A ATOM 33 C LIG 1 -5.594 -3.615 6.433 0.00 0.00 +0.021 A ATOM 34 C LIG 1 -5.563 -2.401 7.120 0.00 0.00 -0.001 A ATOM 35 C LIG 1 -6.731 -1.653 7.266 0.00 0.00 -0.000 A ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 20 26 ENDBRANCH 1 22 TORSDOF 8 ENDMDL MODEL 6125 REMARK Name = DCSD006780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.687 1.691 1.437 0.00 0.00 +0.106 A ATOM 2 N LIG 1 1.012 1.697 0.097 0.00 0.00 -0.224 N ATOM 3 H LIG 1 1.567 2.469 -0.255 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.583 0.675 -0.713 0.00 0.00 +0.183 A ATOM 5 N LIG 1 0.744 0.440 -1.984 0.00 0.00 -0.201 NA ATOM 6 C LIG 1 0.066 -0.753 -2.193 0.00 0.00 +0.192 A ATOM 7 N LIG 1 -0.515 -1.298 -1.159 0.00 0.00 -0.217 NA ATOM 8 C LIG 1 -0.227 -0.429 -0.148 0.00 0.00 +0.130 A ATOM 9 C LIG 1 -0.525 -0.405 1.160 0.00 0.00 +0.084 A ATOM 10 CL LIG 1 -1.466 -1.676 1.852 0.00 0.00 -0.080 Cl ATOM 11 C LIG 1 -0.047 0.706 1.994 0.00 0.00 +0.088 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 -0.314 0.831 3.430 0.00 0.00 +0.287 C ATOM 13 O LIG 1 -1.305 1.420 3.854 0.00 0.00 -0.267 OA ATOM 14 N LIG 1 0.642 0.234 4.218 0.00 0.00 -0.084 N ATOM 15 H LIG 1 0.596 0.236 5.232 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 1.425 -0.228 3.767 0.00 0.00 +0.000 HD ENDBRANCH 11 12 BRANCH 6 17 ATOM 17 S LIG 1 0.002 -1.479 -3.773 0.00 0.00 -0.075 S ATOM 18 C LIG 1 -0.984 -2.941 -3.384 0.00 0.00 +0.077 C ENDBRANCH 6 17 TORSDOF 2 ENDMDL MODEL 6126 REMARK Name = DCSD006781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.361 0.114 2.657 0.00 0.00 +0.342 C ATOM 2 O LIG 1 -0.528 0.064 3.883 0.00 0.00 -0.245 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.746 -1.171 2.668 0.00 0.00 +0.025 A ATOM 5 C LIG 1 2.825 -1.745 1.995 0.00 0.00 +0.089 A ATOM 6 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 7 C LIG 1 1.939 -0.944 -0.105 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.860 -0.370 0.568 0.00 0.00 +0.006 A BRANCH 5 9 ATOM 9 N LIG 1 3.817 -2.440 2.716 0.00 0.00 -0.128 N ATOM 10 H LIG 1 3.712 -2.555 3.704 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 4.560 -2.886 2.217 0.00 0.00 +0.000 HD ENDBRANCH 5 9 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 O LIG 1 -1.215 0.744 1.794 0.00 0.00 -0.440 OA BRANCH 12 13 ATOM 13 C LIG 1 -2.365 1.376 2.367 0.00 0.00 +0.235 C BRANCH 13 17 ATOM 14 C LIG 1 -4.678 3.179 -0.763 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -4.929 1.861 -0.382 0.00 0.00 -0.000 A ATOM 16 C LIG 1 -4.176 1.275 0.636 0.00 0.00 -0.001 A ATOM 17 C LIG 1 -3.174 2.007 1.272 0.00 0.00 +0.021 A ATOM 18 C LIG 1 -2.924 3.325 0.891 0.00 0.00 -0.001 A ATOM 19 C LIG 1 -3.676 3.911 -0.127 0.00 0.00 -0.000 A ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 5 ENDMDL MODEL 6127 REMARK Name = DCSD006782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.066 -0.299 -3.498 0.00 0.00 +0.093 C ATOM 2 C LIG 1 2.487 0.886 -4.371 0.00 0.00 +0.193 C ATOM 3 F LIG 1 1.381 1.431 -4.954 0.00 0.00 -0.234 F ATOM 4 C LIG 1 3.441 0.451 -5.481 0.00 0.00 +0.125 C ATOM 5 N LIG 1 2.870 -0.630 -6.289 0.00 0.00 -0.215 NA ATOM 6 H LIG 1 3.543 -0.907 -7.003 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 2.525 -1.793 -5.472 0.00 0.00 +0.090 C ATOM 8 C LIG 1 1.523 -1.430 -4.376 0.00 0.00 +0.038 C ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 1.094 -0.112 -0.379 0.00 0.00 +0.035 C ATOM 10 C LIG 1 0.849 -1.051 -1.571 0.00 0.00 +0.074 C ATOM 11 N LIG 1 1.060 0.102 -2.517 0.00 0.00 -0.271 NA ATOM 12 C LIG 1 1.764 0.823 -1.398 0.00 0.00 +0.074 C ENDBRANCH 1 11 TORSDOF 1 ENDMDL MODEL 6128 REMARK Name = DCSD006783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.022 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.111 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.022 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.008 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 -0.697 0.294 2.867 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.008 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.040 -2.225 -0.090 0.00 0.00 -0.096 NA ATOM 9 H LIG 1 4.901 -2.125 0.472 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 4.212 -1.738 -0.985 0.00 0.00 +0.000 HD BRANCH 8 11 ATOM 11 O LIG 1 3.813 -3.609 -0.339 0.00 0.00 -0.060 OA ATOM 12 H LIG 1 4.636 -3.844 -0.800 0.00 0.00 +0.000 HD ENDBRANCH 8 11 ENDBRANCH 2 8 TORSDOF 2 ENDMDL MODEL 6129 REMARK Name = DCSD006784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.082 -0.385 3.551 0.00 0.00 +0.018 A ATOM 2 C LIG 1 3.869 -0.616 2.422 0.00 0.00 +0.079 A ATOM 3 C LIG 1 4.638 -1.777 2.333 0.00 0.00 -0.001 A ATOM 4 C LIG 1 5.488 -2.046 1.135 0.00 0.00 +0.033 C ATOM 5 C LIG 1 4.618 -2.707 3.373 0.00 0.00 +0.039 A ATOM 6 C LIG 1 3.831 -2.477 4.501 0.00 0.00 +0.192 A ATOM 7 C LIG 1 3.063 -1.315 4.590 0.00 0.00 +0.018 A ATOM 8 C LIG 1 2.215 -1.052 5.790 0.00 0.00 +0.034 C ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 3.876 0.303 1.417 0.00 0.00 -0.228 NA ATOM 10 C LIG 1 2.719 0.522 0.872 0.00 0.00 +0.164 C BRANCH 10 11 ATOM 11 N LIG 1 1.505 -0.061 1.190 0.00 0.00 -0.289 N ATOM 12 C LIG 1 0.377 0.745 1.636 0.00 0.00 +0.114 C BRANCH 11 13 ATOM 13 C LIG 1 1.223 -1.449 0.852 0.00 0.00 +0.092 C ATOM 14 C LIG 1 0.576 -1.555 -0.487 0.00 0.00 +0.023 C ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 2 9 BRANCH 6 15 ATOM 15 O LIG 1 3.824 -3.396 5.507 0.00 0.00 -0.287 OA ATOM 16 H LIG 1 4.408 -4.138 5.286 0.00 0.00 +0.000 HD ENDBRANCH 6 15 TORSDOF 4 ENDMDL MODEL 6130 REMARK Name = DCSD006785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.005 A ATOM 2 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.205 A ATOM 4 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.134 A ATOM 5 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.108 A ATOM 6 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.243 NA ATOM 7 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.085 A ATOM 8 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.036 A ATOM 10 BR LIG 1 0.406 -0.663 0.203 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.007 A ENDROOT BRANCH 3 12 ATOM 12 O LIG 1 -2.099 5.529 -1.519 0.00 0.00 -0.286 OA ATOM 13 H LIG 1 -1.146 5.439 -1.372 0.00 0.00 +0.000 HD ENDBRANCH 3 12 BRANCH 4 14 ATOM 14 C LIG 1 -4.902 5.388 -1.859 0.00 0.00 +0.346 C ATOM 15 O LIG 1 -4.633 6.558 -1.558 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 -6.003 5.017 -2.581 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -6.883 6.065 -3.002 0.00 0.00 +0.209 C ATOM 18 C LIG 1 -8.033 5.461 -3.780 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 4 14 TORSDOF 4 ENDMDL MODEL 6131 REMARK Name = DCSD006786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.366 0.337 1.038 0.00 0.00 +0.110 A ATOM 2 N LIG 1 -1.445 -0.341 1.484 0.00 0.00 -0.215 NA ATOM 3 C LIG 1 -1.535 -0.446 2.824 0.00 0.00 +0.225 A ATOM 4 CL LIG 1 -2.887 -1.294 3.433 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 -0.675 0.048 3.734 0.00 0.00 -0.205 NA ATOM 6 C LIG 1 0.380 0.713 3.219 0.00 0.00 +0.148 A ATOM 7 CL LIG 1 1.458 1.329 4.409 0.00 0.00 -0.061 Cl ATOM 8 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.123 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 1.723 1.607 1.308 0.00 0.00 +0.345 C ATOM 10 O LIG 1 2.907 1.289 1.483 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 1.323 2.682 0.561 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 2.353 3.470 -0.044 0.00 0.00 +0.209 C ATOM 13 C LIG 1 1.716 4.601 -0.822 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 8 9 TORSDOF 3 ENDMDL MODEL 6132 REMARK Name = DCSD006787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.042 A ATOM 2 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.172 A ATOM 3 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.174 A ATOM 4 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.059 A ATOM 5 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.085 A ATOM 6 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.243 NA ATOM 7 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.104 A ATOM 8 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.086 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.065 A ATOM 10 CL LIG 1 -1.963 5.875 -1.577 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.032 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -4.935 5.367 -1.859 0.00 0.00 +0.286 C ATOM 13 O LIG 1 -5.186 5.628 -3.047 0.00 0.00 -0.267 OA ATOM 14 N LIG 1 -5.466 6.135 -0.828 0.00 0.00 -0.084 N ATOM 15 H LIG 1 -6.062 6.934 -1.018 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -5.255 5.890 0.134 0.00 0.00 +0.000 HD ENDBRANCH 8 12 BRANCH 2 17 ATOM 17 O LIG 1 1.479 2.167 -0.288 0.00 0.00 -0.468 OA ATOM 18 C LIG 1 1.959 2.475 1.019 0.00 0.00 +0.253 C ENDBRANCH 2 17 BRANCH 3 19 ATOM 19 O LIG 1 0.128 -0.235 0.069 0.00 0.00 -0.468 OA ATOM 20 C LIG 1 0.613 -1.049 -0.997 0.00 0.00 +0.253 C ENDBRANCH 3 19 TORSDOF 3 ENDMDL MODEL 6133 REMARK Name = DCSD006788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.128 -0.382 -0.539 0.00 0.00 +0.099 C ATOM 2 C LIG 1 0.829 -0.221 -0.239 0.00 0.00 +0.167 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 3.216 0.331 -0.141 0.00 0.00 -0.211 N ATOM 4 H LIG 1 3.015 1.103 0.481 0.00 0.00 +0.000 HD BRANCH 3 6 ATOM 5 C LIG 1 4.894 -0.417 -1.719 0.00 0.00 +0.020 A ATOM 6 C LIG 1 4.562 0.134 -0.481 0.00 0.00 +0.072 A ATOM 7 C LIG 1 5.568 0.488 0.417 0.00 0.00 +0.031 A ATOM 8 C LIG 1 6.907 0.291 0.079 0.00 0.00 +0.093 A ATOM 9 CL LIG 1 8.131 0.738 1.209 0.00 0.00 -0.079 Cl ATOM 10 C LIG 1 7.239 -0.259 -1.159 0.00 0.00 +0.149 A ATOM 11 C LIG 1 6.233 -0.613 -2.058 0.00 0.00 +0.039 A BRANCH 10 12 ATOM 12 O LIG 1 8.539 -0.463 -1.517 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 9.199 0.605 -2.193 0.00 0.00 +0.253 C ENDBRANCH 10 12 ENDBRANCH 3 6 ENDBRANCH 1 3 BRANCH 2 14 ATOM 14 C LIG 1 0.426 0.879 0.679 0.00 0.00 +0.349 C ATOM 15 O LIG 1 1.125 1.323 1.578 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 -0.815 1.314 0.330 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -1.330 2.399 1.108 0.00 0.00 +0.209 C ATOM 18 C LIG 1 -2.708 2.761 0.597 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 2 19 ATOM 19 C LIG 1 -0.121 -1.179 -0.869 0.00 0.00 +0.349 C ATOM 20 O LIG 1 0.050 -1.711 -1.956 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 -1.172 -1.382 -0.030 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.159 -2.312 -0.488 0.00 0.00 +0.209 C ATOM 23 C LIG 1 -3.253 -2.424 0.552 0.00 0.00 +0.051 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 9 ENDMDL MODEL 6134 REMARK Name = DCSD006789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.082 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.291 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.082 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.041 A ATOM 5 BR LIG 1 1.741 -1.109 4.565 0.00 0.00 -0.049 Br ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.013 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.082 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 4.019 -2.214 -0.077 0.00 0.00 +0.081 N ATOM 9 O LIG 1 4.941 -2.744 0.590 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 4.038 -2.184 -1.332 0.00 0.00 -0.576 OA ENDBRANCH 2 8 BRANCH 7 11 ATOM 11 C LIG 1 -0.274 0.157 -0.190 0.00 0.00 +0.342 C ATOM 12 O LIG 1 -1.451 0.211 0.192 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 0.171 0.678 -1.374 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 -0.803 1.319 -2.205 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 7 11 TORSDOF 3 ENDMDL MODEL 6135 REMARK Name = DCSD006790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.012 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.069 A ATOM 3 BR LIG 1 -0.108 0.350 -0.724 0.00 0.00 -0.046 Br ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.177 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.215 NA ATOM 6 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.140 A ATOM 7 CL LIG 1 0.973 -2.248 4.953 0.00 0.00 -0.061 Cl ATOM 8 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.031 A ENDROOT BRANCH 4 9 ATOM 9 N LIG 1 -1.821 -1.695 0.907 0.00 0.00 -0.107 N ATOM 10 H LIG 1 -2.461 -2.308 1.364 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -2.036 -1.264 0.034 0.00 0.00 +0.000 HD ENDBRANCH 4 9 TORSDOF 1 ENDMDL MODEL 6136 REMARK Name = DCSD006791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.264 -0.010 5.703 0.00 0.00 +0.013 C ATOM 2 C LIG 1 8.696 -0.420 5.852 0.00 0.00 +0.038 C ATOM 3 C LIG 1 9.107 -1.404 4.810 0.00 0.00 +0.153 A ATOM 4 N LIG 1 8.156 -1.841 3.822 0.00 0.00 -0.220 N ATOM 5 C LIG 1 6.889 -1.458 3.715 0.00 0.00 +0.129 C ATOM 6 C LIG 1 8.901 -2.712 3.076 0.00 0.00 +0.383 A ATOM 7 C LIG 1 10.139 -2.765 3.582 0.00 0.00 +0.196 A ATOM 8 N LIG 1 10.289 -1.940 4.685 0.00 0.00 -0.218 NA ATOM 9 C LIG 1 6.426 -0.459 4.752 0.00 0.00 +0.065 C ATOM 10 BR LIG 1 4.652 0.153 4.696 0.00 0.00 -0.046 Br ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 5.953 -1.870 2.766 0.00 0.00 -0.294 N ATOM 12 C LIG 1 5.793 -1.141 1.495 0.00 0.00 +0.094 C ATOM 13 C LIG 1 4.328 -0.808 1.240 0.00 0.00 +0.041 C ATOM 14 C LIG 1 3.442 -2.051 1.379 0.00 0.00 +0.079 C ATOM 15 C LIG 1 3.630 -2.704 2.752 0.00 0.00 +0.041 C ATOM 16 C LIG 1 5.094 -3.042 3.008 0.00 0.00 +0.094 C BRANCH 14 17 ATOM 17 N LIG 1 2.053 -1.709 1.160 0.00 0.00 -0.281 N ATOM 18 C LIG 1 1.321 -0.886 2.093 0.00 0.00 +0.094 C ATOM 19 C LIG 1 0.079 -0.503 1.312 0.00 0.00 +0.031 C ATOM 20 C LIG 1 -0.148 -1.688 0.381 0.00 0.00 +0.087 C ATOM 21 C LIG 1 1.247 -2.218 0.144 0.00 0.00 +0.226 C ATOM 22 O LIG 1 1.556 -2.985 -0.755 0.00 0.00 -0.275 OA ENDBRANCH 14 17 ENDBRANCH 5 11 BRANCH 6 23 ATOM 23 N LIG 1 8.619 -3.508 1.947 0.00 0.00 +0.102 N ATOM 24 O LIG 1 8.812 -2.998 0.828 0.00 0.00 +0.043 OA ATOM 25 O LIG 1 8.198 -4.661 2.155 0.00 0.00 -0.575 OA ENDBRANCH 6 23 TORSDOF 3 ENDMDL MODEL 6137 REMARK Name = DCSD006792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.051 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 6 BR LIG 1 -0.698 0.294 2.866 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 3.906 -2.241 2.745 0.00 0.00 -0.172 N ATOM 9 H LIG 1 4.675 -2.648 2.202 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 4.016 -2.344 4.135 0.00 0.00 +0.341 C ATOM 11 O LIG 1 3.228 -1.932 4.980 0.00 0.00 -0.264 OA BRANCH 10 12 ATOM 12 C LIG 1 5.279 -3.052 4.538 0.00 0.00 +0.471 C ATOM 13 F LIG 1 5.027 -4.179 5.251 0.00 0.00 -0.162 F ATOM 14 F LIG 1 6.074 -2.269 5.310 0.00 0.00 -0.162 F ATOM 15 F LIG 1 6.018 -3.426 3.462 0.00 0.00 -0.162 F ENDBRANCH 10 12 ENDBRANCH 3 8 BRANCH 2 16 ATOM 16 C LIG 1 4.033 -2.220 -0.127 0.00 0.00 +0.186 C ATOM 17 O LIG 1 5.173 -2.236 0.375 0.00 0.00 -0.290 OA BRANCH 16 18 ATOM 18 C LIG 1 3.780 -2.799 -1.518 0.00 0.00 +0.136 C ATOM 19 BR LIG 1 4.938 -4.321 -1.861 0.00 0.00 -0.072 Br ENDBRANCH 16 18 ENDBRANCH 2 16 TORSDOF 4 ENDMDL MODEL 6138 REMARK Name = DCSD006793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.050 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.036 A ATOM 6 BR LIG 1 -0.698 0.294 2.866 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 3.906 -2.241 2.745 0.00 0.00 -0.172 N ATOM 9 H LIG 1 4.675 -2.648 2.202 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 4.016 -2.344 4.135 0.00 0.00 +0.341 C ATOM 11 O LIG 1 3.228 -1.932 4.980 0.00 0.00 -0.264 OA BRANCH 10 12 ATOM 12 C LIG 1 5.279 -3.052 4.538 0.00 0.00 +0.471 C ATOM 13 F LIG 1 5.027 -4.179 5.251 0.00 0.00 -0.162 F ATOM 14 F LIG 1 6.074 -2.269 5.310 0.00 0.00 -0.162 F ATOM 15 F LIG 1 6.018 -3.426 3.462 0.00 0.00 -0.162 F ENDBRANCH 10 12 ENDBRANCH 3 8 BRANCH 2 16 ATOM 16 C LIG 1 4.033 -2.220 -0.127 0.00 0.00 +0.175 C ATOM 17 O LIG 1 5.189 -2.299 0.291 0.00 0.00 -0.291 OA ATOM 18 C LIG 1 3.743 -2.777 -1.489 0.00 0.00 +0.077 C ENDBRANCH 2 16 TORSDOF 3 ENDMDL MODEL 6139 REMARK Name = DCSD006794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.098 A ATOM 2 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.070 A ATOM 3 CL LIG 1 -1.950 5.873 -1.575 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.083 A ATOM 6 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.243 NA ATOM 7 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.034 A ATOM 8 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.093 A ATOM 9 CL LIG 1 0.298 -0.542 0.161 0.00 0.00 -0.079 Cl ATOM 10 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.149 A ATOM 11 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.110 A ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 -4.916 5.350 -1.850 0.00 0.00 +0.103 C ATOM 14 N LIG 1 -5.586 6.252 -2.139 0.00 0.00 -0.191 NA ENDBRANCH 1 13 BRANCH 10 15 ATOM 15 O LIG 1 1.480 2.183 -0.294 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 1.961 2.498 1.011 0.00 0.00 +0.253 C ENDBRANCH 10 15 TORSDOF 2 ENDMDL MODEL 6140 REMARK Name = DCSD006795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.042 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.139 A ATOM 3 CL LIG 1 0.972 -2.249 4.953 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.107 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.110 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.068 A ATOM 8 CL LIG 1 2.521 1.047 0.982 0.00 0.00 -0.082 Cl ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.115 0.129 -0.350 0.00 0.00 +0.390 C ATOM 10 O LIG 1 0.289 -0.495 -1.402 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 -0.806 1.213 -0.411 0.00 0.00 -0.240 OA ENDBRANCH 6 9 TORSDOF 1 ENDMDL MODEL 6141 REMARK Name = DCSD006797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.461 -1.218 -1.052 0.00 0.00 -0.264 NA ATOM 2 C LIG 1 -2.172 0.024 -0.721 0.00 0.00 +0.078 C ATOM 3 C LIG 1 -1.658 0.584 0.610 0.00 0.00 +0.048 C ATOM 4 C LIG 1 -0.158 0.604 0.692 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.620 -0.159 -0.182 0.00 0.00 +0.074 A ATOM 6 N LIG 1 1.974 -0.198 -0.126 0.00 0.00 -0.247 NA ATOM 7 C LIG 1 2.570 0.528 0.845 0.00 0.00 +0.108 A ATOM 8 C LIG 1 1.886 1.301 1.766 0.00 0.00 +0.133 A ATOM 9 C LIG 1 0.499 1.332 1.686 0.00 0.00 +0.201 A ATOM 10 C LIG 1 -0.037 -0.935 -1.299 0.00 0.00 +0.119 C ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 2.616 2.044 2.781 0.00 0.00 +0.346 C ATOM 12 O LIG 1 2.233 3.112 3.277 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 3.783 1.416 3.122 0.00 0.00 -0.441 OA ATOM 14 C LIG 1 4.593 2.053 4.117 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 8 11 BRANCH 9 15 ATOM 15 O LIG 1 -0.216 2.070 2.583 0.00 0.00 -0.287 OA ATOM 16 H LIG 1 -1.165 1.992 2.398 0.00 0.00 +0.000 HD ENDBRANCH 9 15 BRANCH 1 17 ATOM 17 C LIG 1 -2.062 -1.864 -2.219 0.00 0.00 +0.099 C BRANCH 17 21 ATOM 18 C LIG 1 -1.163 -6.057 -2.373 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -2.304 -5.612 -1.705 0.00 0.00 -0.000 A ATOM 20 C LIG 1 -2.596 -4.249 -1.655 0.00 0.00 -0.003 A ATOM 21 C LIG 1 -1.747 -3.331 -2.273 0.00 0.00 -0.006 A ATOM 22 C LIG 1 -0.606 -3.776 -2.941 0.00 0.00 -0.003 A ATOM 23 C LIG 1 -0.314 -5.139 -2.991 0.00 0.00 -0.000 A ENDBRANCH 17 21 ENDBRANCH 1 17 TORSDOF 5 ENDMDL MODEL 6142 REMARK Name = DCSD006798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.880 -1.706 0.572 0.00 0.00 +0.095 C ATOM 2 C LIG 1 2.753 -1.832 1.948 0.00 0.00 +0.299 C ATOM 3 CL LIG 1 4.008 -2.660 2.807 0.00 0.00 -0.009 Cl ATOM 4 N LIG 1 1.685 -1.319 2.574 0.00 0.00 -0.147 NA ATOM 5 O LIG 1 1.570 -1.438 3.851 0.00 0.00 -0.618 OA ATOM 6 C LIG 1 0.710 -0.675 1.917 0.00 0.00 +0.310 C ATOM 7 C LIG 1 0.784 -0.520 0.540 0.00 0.00 +0.161 C ATOM 8 C LIG 1 1.883 -1.042 -0.135 0.00 0.00 +0.077 C ATOM 9 CL LIG 1 2.045 -0.887 -1.847 0.00 0.00 -0.082 Cl ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -0.301 0.192 -0.157 0.00 0.00 +0.395 C ATOM 11 O LIG 1 -1.307 -0.486 -0.589 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 -0.207 1.466 -0.310 0.00 0.00 -0.240 OA ENDBRANCH 7 10 TORSDOF 1 ENDMDL MODEL 6143 REMARK Name = DCSD006799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.105 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.293 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.082 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.041 A ATOM 6 BR LIG 1 -0.698 0.293 2.866 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 3.922 -2.253 2.760 0.00 0.00 +0.081 N ATOM 9 O LIG 1 4.897 -1.549 3.112 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 3.835 -3.469 3.051 0.00 0.00 -0.576 OA ENDBRANCH 3 8 BRANCH 2 11 ATOM 11 C LIG 1 4.032 -2.219 -0.130 0.00 0.00 +0.190 C ATOM 12 O LIG 1 5.188 -1.788 0.036 0.00 0.00 -0.290 OA BRANCH 11 13 ATOM 13 C LIG 1 3.750 -3.353 -1.115 0.00 0.00 +0.137 C ATOM 14 BR LIG 1 5.239 -4.601 -1.182 0.00 0.00 -0.072 Br ENDBRANCH 11 13 ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 6144 REMARK Name = DCSD006800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.146 1.862 1.080 0.00 0.00 +0.099 A ATOM 2 C LIG 1 -0.624 0.646 0.609 0.00 0.00 +0.076 A ATOM 3 CL LIG 1 0.359 -0.394 -0.362 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 -1.936 0.288 0.951 0.00 0.00 +0.059 A ATOM 5 S LIG 1 -2.808 -1.132 0.531 0.00 0.00 -0.078 S ATOM 6 C LIG 1 -4.196 -0.616 1.382 0.00 0.00 +0.065 A ATOM 7 BR LIG 1 -5.800 -1.629 1.484 0.00 0.00 -0.042 Br ATOM 8 C LIG 1 -4.012 0.610 1.979 0.00 0.00 +0.033 A ATOM 9 C LIG 1 -2.710 1.143 1.737 0.00 0.00 +0.089 A ATOM 10 N LIG 1 -2.247 2.337 2.201 0.00 0.00 -0.242 NA ATOM 11 C LIG 1 -0.982 2.646 1.852 0.00 0.00 +0.110 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 1.175 2.332 0.794 0.00 0.00 +0.103 C ATOM 13 N LIG 1 2.247 2.713 0.563 0.00 0.00 -0.191 NA ENDBRANCH 1 12 TORSDOF 1 ENDMDL MODEL 6145 REMARK Name = DCSD006801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.643 3.912 -1.199 0.00 0.00 +0.238 C ENDROOT BRANCH 1 3 ATOM 2 N LIG 1 3.724 3.425 -0.021 0.00 0.00 -0.247 NA ATOM 3 C LIG 1 2.546 3.960 0.016 0.00 0.00 +0.095 C BRANCH 2 5 ATOM 4 C LIG 1 5.296 4.632 1.429 0.00 0.00 +0.027 A ATOM 5 C LIG 1 4.431 3.538 1.137 0.00 0.00 +0.088 A ATOM 6 C LIG 1 4.400 2.616 2.160 0.00 0.00 +0.054 A ATOM 7 S LIG 1 5.410 3.071 3.466 0.00 0.00 -0.084 S ATOM 8 C LIG 1 5.893 4.505 2.664 0.00 0.00 +0.037 A ENDBRANCH 2 5 ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 C LIG 1 1.369 5.304 -1.742 0.00 0.00 +0.333 C ATOM 10 O LIG 1 1.772 6.341 -1.232 0.00 0.00 -0.249 OA BRANCH 9 11 ATOM 11 O LIG 1 0.625 5.214 -2.885 0.00 0.00 -0.444 OA ATOM 12 C LIG 1 0.308 6.459 -3.514 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 1 9 BRANCH 1 13 ATOM 13 C LIG 1 0.378 3.127 -0.901 0.00 0.00 +0.333 C ATOM 14 O LIG 1 -0.759 3.567 -1.012 0.00 0.00 -0.249 OA BRANCH 13 15 ATOM 15 O LIG 1 0.709 1.864 -0.498 0.00 0.00 -0.444 OA ATOM 16 C LIG 1 -0.394 1.007 -0.186 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 6146 REMARK Name = DCSD006803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.160 0.092 0.555 0.00 0.00 +0.043 N ATOM 2 H LIG 1 -0.240 0.988 1.028 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 0.239 0.123 -0.777 0.00 0.00 +0.504 C ATOM 4 O LIG 1 0.391 -0.850 -1.508 0.00 0.00 -0.206 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.461 -1.037 1.305 0.00 0.00 +0.490 C ATOM 6 N LIG 1 -0.400 -2.235 0.827 0.00 0.00 +0.129 NA ATOM 7 H LIG 1 -0.106 -2.216 -0.156 0.00 0.00 +0.000 HD BRANCH 5 10 ATOM 8 C LIG 1 -1.532 -1.025 4.908 0.00 0.00 +0.063 C ATOM 9 C LIG 1 -1.233 -1.859 3.706 0.00 0.00 +0.181 C ATOM 10 N LIG 1 -0.885 -0.792 2.784 0.00 0.00 -0.097 N ATOM 11 N LIG 1 -0.943 0.439 3.268 0.00 0.00 -0.101 NA ATOM 12 C LIG 1 -1.343 0.259 4.572 0.00 0.00 +0.140 C ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 3 13 ATOM 13 O LIG 1 0.442 1.419 -1.162 0.00 0.00 -0.428 OA BRANCH 13 14 ATOM 14 C LIG 1 0.860 1.609 -2.518 0.00 0.00 +0.139 C ATOM 15 C LIG 1 2.192 0.889 -2.723 0.00 0.00 +0.044 C ATOM 16 C LIG 1 1.021 3.111 -2.743 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -0.215 1.040 -3.442 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 6147 REMARK Name = DCSD006804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.173 0.143 0.544 0.00 0.00 +0.062 C ATOM 2 C LIG 1 1.074 0.739 -0.828 0.00 0.00 +0.229 C ATOM 3 C LIG 1 2.197 0.230 -1.749 0.00 0.00 +0.182 C ATOM 4 C LIG 1 3.511 0.118 -0.947 0.00 0.00 +0.222 C ATOM 5 O LIG 1 3.382 -0.757 0.186 0.00 0.00 -0.468 OA ATOM 6 C LIG 1 2.249 -0.551 0.937 0.00 0.00 +0.217 C ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.817 -1.034 -2.349 0.00 0.00 -0.199 N ATOM 8 H LIG 1 2.076 -1.892 -1.875 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 1.119 -1.123 -3.537 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.734 -0.188 -4.229 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 0.837 -2.524 -3.969 0.00 0.00 +0.096 C ENDBRANCH 3 7 BRANCH 6 12 ATOM 12 C LIG 1 2.240 -1.174 2.313 0.00 0.00 +0.421 C ATOM 13 O LIG 1 3.374 -1.281 2.863 0.00 0.00 -0.237 OA ATOM 14 O LIG 1 1.101 -1.511 2.744 0.00 0.00 -0.237 OA ENDBRANCH 6 12 BRANCH 2 15 ATOM 15 N LIG 1 1.132 2.193 -0.676 0.00 0.00 -0.092 N ATOM 16 H LIG 1 1.692 2.588 0.075 0.00 0.00 +0.000 HD BRANCH 15 17 ATOM 17 C LIG 1 0.446 3.071 -1.528 0.00 0.00 +0.455 C ATOM 18 N LIG 1 -0.340 2.567 -2.583 0.00 0.00 +0.039 N ATOM 19 H LIG 1 -0.382 1.554 -2.689 0.00 0.00 +0.000 HD ATOM 20 C LIG 1 -1.106 3.309 -3.550 0.00 0.00 +0.504 C ATOM 21 O LIG 1 -1.173 4.531 -3.576 0.00 0.00 -0.206 OA BRANCH 17 22 ATOM 22 N LIG 1 0.544 4.460 -1.329 0.00 0.00 +0.039 N ATOM 23 H LIG 1 0.026 5.054 -1.976 0.00 0.00 +0.000 HD ATOM 24 C LIG 1 1.289 5.162 -0.318 0.00 0.00 +0.504 C ATOM 25 O LIG 1 1.966 4.610 0.539 0.00 0.00 -0.206 OA BRANCH 24 26 ATOM 26 O LIG 1 1.128 6.508 -0.458 0.00 0.00 -0.428 OA BRANCH 26 27 ATOM 27 C LIG 1 1.825 7.318 0.495 0.00 0.00 +0.139 C ATOM 28 C LIG 1 1.319 6.968 1.893 0.00 0.00 +0.044 C ATOM 29 C LIG 1 1.525 8.778 0.165 0.00 0.00 +0.044 C ATOM 30 C LIG 1 3.322 7.035 0.371 0.00 0.00 +0.044 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 17 22 BRANCH 20 31 ATOM 31 O LIG 1 -1.732 2.461 -4.414 0.00 0.00 -0.428 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.527 3.085 -5.427 0.00 0.00 +0.139 C ATOM 33 C LIG 1 -3.629 3.897 -4.748 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -3.130 1.976 -6.287 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -1.625 3.986 -6.268 0.00 0.00 +0.044 C ENDBRANCH 31 32 ENDBRANCH 20 31 ENDBRANCH 15 17 ENDBRANCH 2 15 BRANCH 4 36 ATOM 36 C LIG 1 4.690 -0.372 -1.782 0.00 0.00 +0.226 C BRANCH 36 37 ATOM 37 O LIG 1 4.824 0.498 -2.902 0.00 0.00 -0.216 OA ATOM 38 H LIG 1 5.576 0.170 -3.418 0.00 0.00 +0.000 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 5.999 -0.431 -0.985 0.00 0.00 +0.218 C BRANCH 39 40 ATOM 40 O LIG 1 7.013 -0.985 -1.832 0.00 0.00 -0.217 OA ATOM 41 H LIG 1 6.678 -1.844 -2.126 0.00 0.00 +0.000 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 6.505 0.928 -0.508 0.00 0.00 +0.217 C BRANCH 42 43 ATOM 43 O LIG 1 7.702 0.735 0.240 0.00 0.00 -0.217 OA ATOM 44 H LIG 1 7.994 1.614 0.527 0.00 0.00 +0.000 HD ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 36 39 ENDBRANCH 4 36 TORSDOF 15 ENDMDL MODEL 6148 REMARK Name = DCSD006805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.928 -0.912 0.601 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -3.391 -0.492 2.025 0.00 0.00 +0.121 C ATOM 3 N LIG 1 -2.444 -0.510 2.910 0.00 0.00 -0.230 NA ATOM 4 C LIG 1 -1.282 -1.096 2.187 0.00 0.00 +0.115 C ATOM 5 C LIG 1 0.008 -0.330 2.325 0.00 0.00 +0.109 C ATOM 6 C LIG 1 0.858 -0.290 1.277 0.00 0.00 +0.034 C ATOM 7 C LIG 1 0.583 -0.927 -0.015 0.00 0.00 +0.051 C ATOM 8 C LIG 1 -0.666 -1.330 -0.323 0.00 0.00 +0.033 C ATOM 9 C LIG 1 -1.670 -1.129 0.721 0.00 0.00 +0.081 C ENDROOT BRANCH 7 10 ATOM 10 N LIG 1 1.615 -1.029 -0.886 0.00 0.00 -0.303 N ATOM 11 C LIG 1 1.435 -0.844 -2.319 0.00 0.00 +0.123 C ATOM 12 C LIG 1 2.182 -1.929 -3.083 0.00 0.00 +0.164 C ATOM 13 O LIG 1 3.553 -1.971 -2.672 0.00 0.00 -0.350 OA ATOM 14 C LIG 1 3.666 -2.291 -1.281 0.00 0.00 +0.164 C ATOM 15 C LIG 1 2.987 -1.221 -0.437 0.00 0.00 +0.123 C ENDBRANCH 7 10 BRANCH 5 16 ATOM 16 N LIG 1 0.262 0.253 3.534 0.00 0.00 -0.126 N ATOM 17 H LIG 1 -0.422 0.173 4.253 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 1.123 0.737 3.656 0.00 0.00 +0.000 HD ENDBRANCH 5 16 BRANCH 2 19 ATOM 19 C LIG 1 -4.782 -0.042 2.303 0.00 0.00 +0.064 C ATOM 20 C LIG 1 -4.916 1.452 2.081 0.00 0.00 +0.008 C ENDBRANCH 2 19 BRANCH 1 21 ATOM 21 C LIG 1 -3.821 -0.839 -0.546 0.00 0.00 +0.135 C BRANCH 21 28 ATOM 22 C LIG 1 -4.252 -4.538 -1.149 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -3.857 -4.667 -2.481 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -3.444 -3.543 -3.198 0.00 0.00 +0.068 A ATOM 25 CL LIG 1 -2.969 -3.776 -4.844 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -3.427 -2.291 -2.583 0.00 0.00 +0.066 A ATOM 27 CL LIG 1 -2.918 -0.879 -3.453 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 -3.822 -2.163 -1.251 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -4.234 -3.286 -0.534 0.00 0.00 -0.002 A ENDBRANCH 21 28 ENDBRANCH 1 21 TORSDOF 5 ENDMDL MODEL 6149 REMARK Name = DCSD006806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.283 -1.654 -0.450 0.00 0.00 -0.310 N ATOM 2 C LIG 1 0.094 -1.978 1.026 0.00 0.00 +0.120 C ATOM 3 N LIG 1 0.688 -1.003 1.642 0.00 0.00 -0.225 NA ATOM 4 C LIG 1 0.920 0.006 0.578 0.00 0.00 +0.167 C ATOM 5 C LIG 1 0.496 1.394 0.885 0.00 0.00 +0.309 C ATOM 6 C LIG 1 -0.056 2.241 0.006 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -0.306 1.789 -1.361 0.00 0.00 +0.042 C ATOM 8 BR LIG 1 -0.786 3.096 -2.611 0.00 0.00 -0.049 Br ATOM 9 C LIG 1 -0.253 0.487 -1.705 0.00 0.00 +0.026 C ATOM 10 C LIG 1 0.089 -0.437 -0.616 0.00 0.00 +0.086 C ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 0.754 1.895 2.187 0.00 0.00 +0.083 N ATOM 12 O LIG 1 1.714 1.401 2.797 0.00 0.00 +0.042 OA ATOM 13 O LIG 1 -0.004 2.784 2.604 0.00 0.00 -0.576 OA ENDBRANCH 5 11 BRANCH 2 14 ATOM 14 C LIG 1 -0.280 -3.265 1.671 0.00 0.00 +0.057 C ATOM 15 C LIG 1 -1.703 -3.209 2.231 0.00 0.00 +0.008 C ATOM 16 C LIG 1 0.715 -3.626 2.774 0.00 0.00 +0.008 C ENDBRANCH 2 14 BRANCH 1 17 ATOM 17 C LIG 1 -1.077 -2.572 -1.254 0.00 0.00 +0.135 C BRANCH 17 24 ATOM 18 C LIG 1 1.579 -3.571 -3.739 0.00 0.00 +0.001 A ATOM 19 C LIG 1 0.976 -3.253 -4.956 0.00 0.00 +0.012 A ATOM 20 C LIG 1 -0.308 -2.708 -4.978 0.00 0.00 +0.068 A ATOM 21 CL LIG 1 -0.994 -2.339 -6.522 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 -0.989 -2.480 -3.782 0.00 0.00 +0.066 A ATOM 23 CL LIG 1 -2.586 -1.803 -3.783 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 -0.386 -2.797 -2.565 0.00 0.00 +0.012 A ATOM 25 C LIG 1 0.897 -3.343 -2.543 0.00 0.00 -0.002 A ENDBRANCH 17 24 ENDBRANCH 1 17 TORSDOF 4 ENDMDL MODEL 6150 REMARK Name = DCSD006807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.114 A ATOM 2 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 -0.219 NA ATOM 3 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.201 A ATOM 4 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 -0.048 S ATOM 5 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.059 A ENDROOT BRANCH 1 8 ATOM 6 C LIG 1 -1.498 1.942 3.338 0.00 0.00 +0.106 A ATOM 7 N LIG 1 -1.013 1.163 2.306 0.00 0.00 -0.235 NA ATOM 8 C LIG 1 -1.017 -0.096 2.687 0.00 0.00 +0.129 A ATOM 9 S LIG 1 -1.591 -0.413 4.272 0.00 0.00 -0.064 S ATOM 10 C LIG 1 -1.862 1.267 4.484 0.00 0.00 +0.058 A ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 N LIG 1 0.037 -4.597 1.292 0.00 0.00 -0.100 N ATOM 12 H LIG 1 0.448 -5.136 0.522 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -0.181 -5.119 2.148 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 6151 REMARK Name = DCSD006808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.420 -0.409 1.210 0.00 0.00 +0.081 C ATOM 2 N LIG 1 -1.555 -0.186 -0.145 0.00 0.00 -0.245 NA ATOM 3 C LIG 1 -0.409 0.297 -0.513 0.00 0.00 +0.081 C ATOM 4 C LIG 1 0.570 0.614 0.604 0.00 0.00 +0.019 C ATOM 5 C LIG 1 1.899 0.039 0.243 0.00 0.00 +0.002 C ATOM 6 C LIG 1 2.253 -0.071 -1.050 0.00 0.00 +0.000 C ATOM 7 C LIG 1 1.342 0.315 -2.114 0.00 0.00 +0.002 C ATOM 8 C LIG 1 0.028 0.496 -1.909 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.214 -0.049 1.681 0.00 0.00 +0.021 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -2.611 -0.785 3.358 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -2.493 -1.048 1.993 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -3.389 -1.916 1.370 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -4.404 -2.521 2.112 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -4.521 -2.258 3.477 0.00 0.00 +0.035 A ATOM 15 BR LIG 1 -5.896 -3.079 4.482 0.00 0.00 -0.049 Br ATOM 16 C LIG 1 -3.625 -1.390 4.100 0.00 0.00 +0.007 A ENDBRANCH 1 11 TORSDOF 1 ENDMDL MODEL 6152 REMARK Name = DCSD006809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.451 -0.083 -0.207 0.00 0.00 +0.035 C ATOM 2 C LIG 1 -1.469 -0.060 0.853 0.00 0.00 +0.102 C ATOM 3 N LIG 1 -2.184 0.935 1.245 0.00 0.00 -0.224 NA ATOM 4 C LIG 1 -2.780 0.474 2.395 0.00 0.00 +0.206 C ATOM 5 N LIG 1 -2.516 -0.743 2.777 0.00 0.00 -0.224 NA ATOM 6 C LIG 1 -1.730 -1.301 1.662 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -0.413 -1.901 2.009 0.00 0.00 +0.100 C ATOM 8 C LIG 1 0.654 -1.735 1.210 0.00 0.00 +0.023 C ATOM 9 C LIG 1 0.583 -0.927 -0.015 0.00 0.00 +0.050 C ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 1.615 -1.029 -0.886 0.00 0.00 -0.303 N ATOM 11 C LIG 1 2.125 0.124 -1.615 0.00 0.00 +0.123 C ATOM 12 C LIG 1 2.355 -0.242 -3.075 0.00 0.00 +0.164 C ATOM 13 O LIG 1 3.188 -1.403 -3.171 0.00 0.00 -0.350 OA ATOM 14 C LIG 1 2.570 -2.536 -2.551 0.00 0.00 +0.164 C ATOM 15 C LIG 1 2.351 -2.272 -1.068 0.00 0.00 +0.123 C ENDBRANCH 9 10 BRANCH 4 16 ATOM 16 C LIG 1 -3.617 1.417 3.189 0.00 0.00 +0.376 C ATOM 17 F LIG 1 -4.647 1.894 2.449 0.00 0.00 -0.190 F ATOM 18 F LIG 1 -2.893 2.487 3.595 0.00 0.00 -0.190 F ENDBRANCH 4 16 BRANCH 7 19 ATOM 19 C LIG 1 -0.248 -2.765 3.238 0.00 0.00 +0.389 C ATOM 20 O LIG 1 -1.006 -3.776 3.290 0.00 0.00 -0.240 OA ATOM 21 O LIG 1 0.626 -2.370 4.061 0.00 0.00 -0.240 OA ENDBRANCH 7 19 TORSDOF 3 ENDMDL MODEL 6153 REMARK Name = DCSD006810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.083 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.041 A ATOM 3 BR LIG 1 4.382 -2.409 -0.305 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.015 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.056 A ATOM 6 BR LIG 1 1.798 -1.138 4.574 0.00 0.00 -0.047 Br ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.149 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.306 A ENDROOT BRANCH 7 9 ATOM 9 N LIG 1 -0.324 0.095 2.623 0.00 0.00 -0.172 N ATOM 10 H LIG 1 -0.228 1.085 2.863 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -1.523 -0.515 3.001 0.00 0.00 +0.246 C ATOM 12 O LIG 1 -1.859 -1.681 2.825 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 -2.441 0.455 3.702 0.00 0.00 +0.097 C ENDBRANCH 7 9 BRANCH 8 14 ATOM 14 N LIG 1 -0.234 0.137 -0.203 0.00 0.00 +0.082 N ATOM 15 O LIG 1 -0.145 1.352 -0.496 0.00 0.00 +0.042 OA ATOM 16 O LIG 1 -1.207 -0.568 -0.557 0.00 0.00 -0.576 OA ENDBRANCH 8 14 TORSDOF 2 ENDMDL MODEL 6154 REMARK Name = DCSD006811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.285 -0.484 2.007 0.00 0.00 -0.234 N ATOM 2 C LIG 1 -0.708 -0.565 0.613 0.00 0.00 +0.119 C ATOM 3 C LIG 1 0.032 -1.624 2.753 0.00 0.00 +0.405 C ATOM 4 O LIG 1 0.392 -1.605 3.929 0.00 0.00 -0.226 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.212 0.854 2.576 0.00 0.00 +0.211 C BRANCH 5 6 ATOM 6 C LIG 1 -1.583 1.132 3.168 0.00 0.00 +0.385 C ATOM 7 O LIG 1 -2.180 2.139 2.692 0.00 0.00 -0.244 OA ATOM 8 O LIG 1 -1.952 0.328 4.070 0.00 0.00 -0.244 OA ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 9 ATOM 9 O LIG 1 -0.101 -2.782 2.032 0.00 0.00 -0.442 OA BRANCH 9 10 ATOM 10 C LIG 1 0.207 -3.997 2.726 0.00 0.00 +0.138 C ATOM 11 C LIG 1 1.666 -3.944 3.177 0.00 0.00 +0.044 C ATOM 12 C LIG 1 -0.012 -5.152 1.751 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -0.730 -4.122 3.927 0.00 0.00 +0.044 C ENDBRANCH 9 10 ENDBRANCH 3 9 TORSDOF 4 ENDMDL MODEL 6155 REMARK Name = DCSD006812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.129 -1.112 2.462 0.00 0.00 +0.027 A ATOM 2 C LIG 1 0.996 -2.034 1.424 0.00 0.00 +0.050 A ATOM 3 C LIG 1 2.022 -2.943 1.164 0.00 0.00 +0.039 A ATOM 4 C LIG 1 3.179 -2.930 1.941 0.00 0.00 +0.160 A ATOM 5 C LIG 1 3.312 -2.008 2.979 0.00 0.00 +0.313 A ATOM 6 C LIG 1 2.287 -1.098 3.239 0.00 0.00 +0.151 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.164 -2.047 0.643 0.00 0.00 -0.303 N ATOM 8 C LIG 1 -1.444 -1.630 1.227 0.00 0.00 +0.123 C ATOM 9 C LIG 1 -2.595 -2.182 0.394 0.00 0.00 +0.164 C ATOM 10 O LIG 1 -2.450 -1.800 -0.974 0.00 0.00 -0.350 OA ATOM 11 C LIG 1 -1.257 -2.356 -1.527 0.00 0.00 +0.164 C ATOM 12 C LIG 1 -0.030 -1.813 -0.802 0.00 0.00 +0.123 C ENDBRANCH 2 7 BRANCH 4 13 ATOM 13 N LIG 1 4.203 -3.862 1.655 0.00 0.00 -0.122 N ATOM 14 H LIG 1 5.013 -3.887 2.239 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 4.055 -4.538 0.936 0.00 0.00 +0.000 HD ENDBRANCH 4 13 BRANCH 5 16 ATOM 16 N LIG 1 4.495 -1.993 3.775 0.00 0.00 +0.083 N ATOM 17 O LIG 1 4.537 -2.702 4.805 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 5.453 -1.271 3.415 0.00 0.00 -0.576 OA ENDBRANCH 5 16 BRANCH 6 19 ATOM 19 C LIG 1 2.393 -0.109 4.330 0.00 0.00 +0.394 C ATOM 20 O LIG 1 2.910 1.039 4.071 0.00 0.00 -0.240 OA ATOM 21 O LIG 1 1.966 -0.433 5.498 0.00 0.00 -0.240 OA ENDBRANCH 6 19 TORSDOF 4 ENDMDL MODEL 6156 REMARK Name = DCSD006813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.129 -1.111 2.461 0.00 0.00 +0.027 A ATOM 2 C LIG 1 0.996 -2.034 1.424 0.00 0.00 +0.050 A ATOM 3 C LIG 1 2.020 -2.946 1.166 0.00 0.00 +0.039 A ATOM 4 C LIG 1 3.177 -2.934 1.945 0.00 0.00 +0.160 A ATOM 5 C LIG 1 3.310 -2.011 2.982 0.00 0.00 +0.313 A ATOM 6 C LIG 1 2.286 -1.099 3.240 0.00 0.00 +0.147 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.164 -2.047 0.643 0.00 0.00 -0.303 N ATOM 8 C LIG 1 -1.443 -1.629 1.227 0.00 0.00 +0.123 C ATOM 9 C LIG 1 -2.595 -2.181 0.394 0.00 0.00 +0.164 C ATOM 10 O LIG 1 -2.450 -1.800 -0.974 0.00 0.00 -0.350 OA ATOM 11 C LIG 1 -1.257 -2.357 -1.526 0.00 0.00 +0.164 C ATOM 12 C LIG 1 -0.030 -1.814 -0.802 0.00 0.00 +0.123 C ENDBRANCH 2 7 BRANCH 4 13 ATOM 13 N LIG 1 4.199 -3.869 1.662 0.00 0.00 -0.122 N ATOM 14 H LIG 1 5.007 -3.895 2.247 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 4.050 -4.546 0.943 0.00 0.00 +0.000 HD ENDBRANCH 4 13 BRANCH 5 16 ATOM 16 N LIG 1 4.493 -1.997 3.779 0.00 0.00 +0.083 N ATOM 17 O LIG 1 4.531 -2.706 4.811 0.00 0.00 +0.042 OA ATOM 18 O LIG 1 5.452 -1.278 3.421 0.00 0.00 -0.576 OA ENDBRANCH 5 16 BRANCH 6 19 ATOM 19 C LIG 1 2.386 -0.118 4.314 0.00 0.00 +0.347 C ATOM 20 O LIG 1 3.267 0.746 4.388 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 1.381 -0.273 5.227 0.00 0.00 -0.441 OA ATOM 22 C LIG 1 1.370 0.636 6.333 0.00 0.00 +0.256 C ENDBRANCH 19 21 ENDBRANCH 6 19 TORSDOF 5 ENDMDL MODEL 6157 REMARK Name = DCSD006814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.557 -2.129 1.181 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -3.065 -1.540 2.530 0.00 0.00 +0.121 C ATOM 3 N LIG 1 -2.459 -0.450 2.887 0.00 0.00 -0.228 NA ATOM 4 C LIG 1 -1.596 -0.121 1.723 0.00 0.00 +0.132 C ATOM 5 C LIG 1 -0.170 0.183 2.055 0.00 0.00 +0.159 C ATOM 6 C LIG 1 0.827 -0.187 1.228 0.00 0.00 +0.053 C ATOM 7 C LIG 1 0.583 -0.927 -0.015 0.00 0.00 +0.053 C ATOM 8 C LIG 1 -0.609 -1.522 -0.229 0.00 0.00 +0.034 C ATOM 9 C LIG 1 -4.098 -2.227 3.351 0.00 0.00 +0.072 C ATOM 10 C LIG 1 -1.611 -1.340 0.822 0.00 0.00 +0.083 C ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 1.615 -1.029 -0.886 0.00 0.00 -0.303 N ATOM 12 C LIG 1 2.277 0.145 -1.438 0.00 0.00 +0.123 C ATOM 13 C LIG 1 2.494 -0.035 -2.935 0.00 0.00 +0.164 C ATOM 14 O LIG 1 3.184 -1.263 -3.192 0.00 0.00 -0.350 OA ATOM 15 C LIG 1 2.420 -2.389 -2.746 0.00 0.00 +0.164 C ATOM 16 C LIG 1 2.200 -2.314 -1.242 0.00 0.00 +0.123 C ENDBRANCH 7 11 BRANCH 5 17 ATOM 17 O LIG 1 0.083 0.888 3.211 0.00 0.00 -0.470 OA ATOM 18 C LIG 1 0.054 2.281 3.015 0.00 0.00 +0.253 C ENDBRANCH 5 17 BRANCH 1 19 ATOM 19 C LIG 1 -3.027 -3.413 0.683 0.00 0.00 +0.135 C BRANCH 19 26 ATOM 20 C LIG 1 -0.395 -5.615 2.249 0.00 0.00 +0.001 A ATOM 21 C LIG 1 0.126 -6.283 1.141 0.00 0.00 +0.012 A ATOM 22 C LIG 1 -0.378 -6.020 -0.132 0.00 0.00 +0.068 A ATOM 23 CL LIG 1 0.316 -6.886 -1.460 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 -1.403 -5.090 -0.299 0.00 0.00 +0.066 A ATOM 25 CL LIG 1 -2.047 -4.746 -1.873 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 -1.925 -4.421 0.809 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -1.421 -4.684 2.083 0.00 0.00 -0.002 A ENDBRANCH 19 26 ENDBRANCH 1 19 TORSDOF 4 ENDMDL MODEL 6158 REMARK Name = DCSD006815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.430 -1.706 0.471 0.00 0.00 +0.028 C ATOM 2 C LIG 1 0.587 -0.662 0.277 0.00 0.00 +0.104 C ATOM 3 N LIG 1 1.641 -0.441 0.981 0.00 0.00 -0.229 NA ATOM 4 C LIG 1 2.094 0.771 0.515 0.00 0.00 +0.140 C ATOM 5 N LIG 1 1.426 1.351 -0.441 0.00 0.00 -0.226 NA ATOM 6 C LIG 1 3.268 1.395 1.188 0.00 0.00 +0.074 C ATOM 7 C LIG 1 0.421 0.345 -0.829 0.00 0.00 +0.134 C ATOM 8 C LIG 1 -1.001 0.797 -0.840 0.00 0.00 +0.158 C ATOM 9 C LIG 1 -1.980 -0.025 -0.417 0.00 0.00 +0.045 C ATOM 10 C LIG 1 -1.675 -1.355 0.103 0.00 0.00 +0.039 C ATOM 11 BR LIG 1 -3.116 -2.526 0.336 0.00 0.00 -0.049 Br ENDROOT BRANCH 8 12 ATOM 12 O LIG 1 -1.274 2.052 -1.335 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 -0.834 2.221 -2.662 0.00 0.00 +0.253 C ENDBRANCH 8 12 TORSDOF 1 ENDMDL MODEL 6159 REMARK Name = DCSD006816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.026 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.039 A ATOM 3 BR LIG 1 4.379 -2.413 -0.305 0.00 0.00 -0.049 Br ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.045 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.156 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.124 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.108 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -0.315 0.088 2.638 0.00 0.00 -0.175 N ATOM 9 H LIG 1 -0.219 1.078 2.885 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -1.511 -0.525 3.027 0.00 0.00 +0.246 C ATOM 11 O LIG 1 -1.846 -1.691 2.848 0.00 0.00 -0.273 OA ATOM 12 C LIG 1 -2.421 0.439 3.745 0.00 0.00 +0.097 C ENDBRANCH 6 8 BRANCH 7 13 ATOM 13 N LIG 1 -0.232 0.133 -0.190 0.00 0.00 -0.127 N ATOM 14 H LIG 1 -0.981 0.585 0.291 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -0.149 0.173 -1.185 0.00 0.00 +0.000 HD ENDBRANCH 7 13 BRANCH 5 16 ATOM 16 O LIG 1 1.777 -1.114 4.038 0.00 0.00 -0.470 OA ATOM 17 C LIG 1 2.378 -0.018 4.724 0.00 0.00 +0.253 C ENDBRANCH 5 16 TORSDOF 3 ENDMDL MODEL 6160 REMARK Name = DCSD006817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.977 -2.626 2.757 0.00 0.00 +0.116 A ATOM 2 S LIG 1 1.748 -3.487 1.931 0.00 0.00 -0.061 S ATOM 3 C LIG 1 0.996 -2.034 1.424 0.00 0.00 +0.080 A ATOM 4 C LIG 1 1.668 -0.919 1.875 0.00 0.00 +0.041 A ATOM 5 C LIG 1 2.815 -1.262 2.647 0.00 0.00 +0.106 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 -0.164 -2.047 0.643 0.00 0.00 -0.298 N ATOM 7 C LIG 1 -1.119 -3.153 0.769 0.00 0.00 +0.123 C ATOM 8 C LIG 1 -2.000 -3.217 -0.474 0.00 0.00 +0.164 C ATOM 9 O LIG 1 -2.627 -1.957 -0.708 0.00 0.00 -0.350 OA ATOM 10 C LIG 1 -1.649 -0.950 -0.966 0.00 0.00 +0.164 C ATOM 11 C LIG 1 -0.749 -0.757 0.249 0.00 0.00 +0.123 C ENDBRANCH 3 6 BRANCH 5 12 ATOM 12 N LIG 1 3.640 -0.339 3.199 0.00 0.00 -0.127 N ATOM 13 H LIG 1 4.489 -0.607 3.713 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 3.504 0.669 3.048 0.00 0.00 +0.000 HD ENDBRANCH 5 12 BRANCH 1 15 ATOM 15 C LIG 1 4.026 -3.288 3.462 0.00 0.00 +0.108 C ATOM 16 N LIG 1 4.879 -3.827 4.035 0.00 0.00 -0.190 NA ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 6161 REMARK Name = DCSD006818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.928 -2.649 2.725 0.00 0.00 +0.135 A ATOM 2 S LIG 1 1.703 -3.523 1.902 0.00 0.00 -0.040 S ATOM 3 C LIG 1 0.996 -2.034 1.424 0.00 0.00 +0.165 A ATOM 4 N LIG 1 1.602 -0.941 1.831 0.00 0.00 -0.205 NA ATOM 5 C LIG 1 2.709 -1.296 2.577 0.00 0.00 +0.187 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 -0.164 -2.047 0.643 0.00 0.00 -0.283 N ATOM 7 C LIG 1 -1.119 -3.153 0.769 0.00 0.00 +0.125 C ATOM 8 C LIG 1 -2.000 -3.217 -0.474 0.00 0.00 +0.164 C ATOM 9 O LIG 1 -2.627 -1.957 -0.708 0.00 0.00 -0.350 OA ATOM 10 C LIG 1 -1.649 -0.950 -0.966 0.00 0.00 +0.164 C ATOM 11 C LIG 1 -0.749 -0.757 0.249 0.00 0.00 +0.125 C ENDBRANCH 3 6 BRANCH 5 12 ATOM 12 N LIG 1 3.501 -0.332 3.109 0.00 0.00 -0.106 N ATOM 13 H LIG 1 3.278 0.666 3.016 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 4.306 -0.560 3.707 0.00 0.00 +0.000 HD ENDBRANCH 5 12 BRANCH 1 15 ATOM 15 C LIG 1 3.990 -3.273 3.439 0.00 0.00 +0.110 C ATOM 16 N LIG 1 4.856 -3.781 4.022 0.00 0.00 -0.190 NA ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 6162 REMARK Name = DCSD006819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 -0.001 A ATOM 2 C LIG 1 0.130 2.098 -0.453 0.00 0.00 -0.016 A ATOM 3 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.032 A ATOM 4 BR LIG 1 0.366 -0.694 0.205 0.00 0.00 -0.049 Br ATOM 5 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.083 A ATOM 7 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.244 NA ATOM 8 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.106 A ATOM 9 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.109 A ATOM 10 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.067 A ATOM 11 CL LIG 1 -1.963 5.875 -1.580 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.028 A ENDROOT BRANCH 9 13 ATOM 13 C LIG 1 -4.935 5.386 -1.863 0.00 0.00 +0.390 C ATOM 14 O LIG 1 -5.145 5.624 -3.111 0.00 0.00 -0.240 OA ATOM 15 O LIG 1 -5.435 6.113 -0.926 0.00 0.00 -0.240 OA ENDBRANCH 9 13 BRANCH 2 16 ATOM 16 C LIG 1 1.610 2.207 -0.279 0.00 0.00 +0.027 C ATOM 17 C LIG 1 2.019 2.237 1.190 0.00 0.00 +0.005 C ENDBRANCH 2 16 TORSDOF 2 ENDMDL MODEL 6163 REMARK Name = DCSD006820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.128 -0.382 -0.539 0.00 0.00 +0.099 C ATOM 2 C LIG 1 0.829 -0.221 -0.239 0.00 0.00 +0.167 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 3.216 0.331 -0.141 0.00 0.00 -0.211 N ATOM 4 H LIG 1 3.015 1.103 0.481 0.00 0.00 +0.000 HD BRANCH 3 10 ATOM 5 C LIG 1 6.233 -0.614 -2.058 0.00 0.00 -0.002 A ATOM 6 C LIG 1 7.239 -0.260 -1.159 0.00 0.00 -0.016 A ATOM 7 C LIG 1 6.907 0.291 0.079 0.00 0.00 +0.032 A ATOM 8 BR LIG 1 8.240 0.788 1.333 0.00 0.00 -0.049 Br ATOM 9 C LIG 1 5.568 0.488 0.418 0.00 0.00 +0.023 A ATOM 10 C LIG 1 4.562 0.134 -0.481 0.00 0.00 +0.071 A ATOM 11 C LIG 1 4.894 -0.417 -1.719 0.00 0.00 +0.016 A BRANCH 6 12 ATOM 12 C LIG 1 8.659 -0.490 -1.565 0.00 0.00 +0.027 C ATOM 13 C LIG 1 9.354 0.798 -1.992 0.00 0.00 +0.005 C ENDBRANCH 6 12 ENDBRANCH 3 10 ENDBRANCH 1 3 BRANCH 2 14 ATOM 14 C LIG 1 0.426 0.879 0.679 0.00 0.00 +0.349 C ATOM 15 O LIG 1 1.125 1.323 1.578 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 -0.815 1.314 0.330 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -1.330 2.399 1.108 0.00 0.00 +0.209 C ATOM 18 C LIG 1 -2.708 2.761 0.597 0.00 0.00 +0.051 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 2 19 ATOM 19 C LIG 1 -0.121 -1.179 -0.869 0.00 0.00 +0.349 C ATOM 20 O LIG 1 0.050 -1.711 -1.956 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 -1.172 -1.382 -0.030 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.159 -2.312 -0.488 0.00 0.00 +0.209 C ATOM 23 C LIG 1 -3.253 -2.424 0.552 0.00 0.00 +0.051 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 9 ENDMDL MODEL 6164 REMARK Name = DCSD006821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.216 0.331 -0.141 0.00 0.00 -0.211 N ATOM 2 H LIG 1 3.015 1.103 0.481 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 6.233 -0.614 -2.058 0.00 0.00 -0.003 A ATOM 4 C LIG 1 7.239 -0.260 -1.159 0.00 0.00 -0.016 A ATOM 5 C LIG 1 6.907 0.291 0.079 0.00 0.00 +0.032 A ATOM 6 BR LIG 1 8.240 0.788 1.333 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 5.568 0.488 0.418 0.00 0.00 +0.023 A ATOM 8 C LIG 1 4.562 0.134 -0.481 0.00 0.00 +0.071 A ATOM 9 C LIG 1 4.894 -0.417 -1.719 0.00 0.00 +0.016 A BRANCH 4 10 ATOM 10 C LIG 1 8.659 -0.490 -1.565 0.00 0.00 +0.023 C ATOM 11 C LIG 1 8.967 -1.980 -1.799 0.00 0.00 +0.005 C ATOM 12 C LIG 1 9.054 0.329 -2.806 0.00 0.00 +0.005 C ENDBRANCH 4 10 ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 C LIG 1 2.128 -0.382 -0.539 0.00 0.00 +0.099 C ATOM 14 C LIG 1 0.829 -0.221 -0.239 0.00 0.00 +0.167 C BRANCH 14 15 ATOM 15 C LIG 1 0.426 0.879 0.679 0.00 0.00 +0.349 C ATOM 16 O LIG 1 1.125 1.323 1.578 0.00 0.00 -0.245 OA BRANCH 15 17 ATOM 17 O LIG 1 -0.815 1.314 0.330 0.00 0.00 -0.445 OA BRANCH 17 18 ATOM 18 C LIG 1 -1.330 2.399 1.108 0.00 0.00 +0.209 C ATOM 19 C LIG 1 -2.708 2.761 0.597 0.00 0.00 +0.051 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 14 15 BRANCH 14 20 ATOM 20 C LIG 1 -0.121 -1.179 -0.869 0.00 0.00 +0.349 C ATOM 21 O LIG 1 0.050 -1.711 -1.956 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 O LIG 1 -1.172 -1.382 -0.030 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 -2.159 -2.312 -0.488 0.00 0.00 +0.209 C ATOM 24 C LIG 1 -3.253 -2.424 0.552 0.00 0.00 +0.051 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 14 20 ENDBRANCH 1 13 TORSDOF 9 ENDMDL MODEL 6165 REMARK Name = DCSD006822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.515 -0.778 4.897 0.00 0.00 +0.039 A ATOM 2 C LIG 1 0.607 -0.332 6.216 0.00 0.00 -0.001 A ATOM 3 C LIG 1 -0.551 -0.031 6.932 0.00 0.00 -0.012 A ATOM 4 C LIG 1 -1.802 -0.176 6.331 0.00 0.00 -0.004 A ATOM 5 C LIG 1 -1.893 -0.622 5.012 0.00 0.00 -0.000 A ATOM 6 C LIG 1 -0.735 -0.923 4.296 0.00 0.00 +0.003 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.196 C ATOM 8 O LIG 1 2.278 -0.182 3.481 0.00 0.00 -0.287 OA BRANCH 7 12 ATOM 9 C LIG 1 3.480 -4.978 4.116 0.00 0.00 +0.000 A ATOM 10 C LIG 1 2.320 -4.733 4.851 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.753 -3.459 4.855 0.00 0.00 +0.003 A ATOM 12 C LIG 1 2.346 -2.429 4.125 0.00 0.00 +0.039 A ATOM 13 C LIG 1 3.506 -2.674 3.389 0.00 0.00 +0.003 A ATOM 14 C LIG 1 4.073 -3.949 3.385 0.00 0.00 +0.000 A ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 3 15 ATOM 15 C LIG 1 -0.453 0.446 8.342 0.00 0.00 +0.126 C ATOM 16 C LIG 1 0.303 1.778 8.462 0.00 0.00 +0.017 C BRANCH 15 17 ATOM 17 C LIG 1 0.138 -0.681 9.223 0.00 0.00 +0.368 C ATOM 18 O LIG 1 -0.079 -1.866 8.846 0.00 0.00 -0.245 OA ATOM 19 O LIG 1 0.777 -0.271 10.237 0.00 0.00 -0.245 OA ENDBRANCH 15 17 ENDBRANCH 3 15 TORSDOF 4 ENDMDL MODEL 6166 REMARK Name = DCSD006823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.882 2.000 -1.444 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -7.163 3.154 -2.425 0.00 0.00 +0.028 C ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -0.748 1.958 -0.459 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -1.869 2.732 -0.772 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -3.148 2.133 -0.872 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -3.252 0.756 -0.650 0.00 0.00 +0.029 A ATOM 7 S LIG 1 -4.881 0.215 -0.817 0.00 0.00 -0.090 S ATOM 8 C LIG 1 -5.444 1.783 -1.178 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -2.125 -0.026 -0.335 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -4.427 2.709 -1.176 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -0.877 0.594 -0.243 0.00 0.00 +0.001 A ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 N LIG 1 -7.651 2.211 -0.224 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -8.682 1.409 0.174 0.00 0.00 +0.189 C ATOM 14 O LIG 1 -9.073 0.423 -0.454 0.00 0.00 -0.524 OA ATOM 15 N LIG 1 -9.278 1.796 1.357 0.00 0.00 -0.102 N ATOM 16 H LIG 1 -10.056 1.278 1.753 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 -8.957 2.612 1.867 0.00 0.00 +0.000 HD BRANCH 12 18 ATOM 18 O LIG 1 -7.213 3.328 0.492 0.00 0.00 -0.418 OA ATOM 19 H LIG 1 -6.489 3.632 -0.082 0.00 0.00 +0.000 HD ENDBRANCH 12 18 ENDBRANCH 1 12 TORSDOF 3 ENDMDL MODEL 6167 REMARK Name = DCSD006824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 +0.028 A ATOM 2 C LIG 1 2.788 -1.694 4.847 0.00 0.00 +0.140 A ATOM 3 F LIG 1 3.834 -2.251 4.219 0.00 0.00 -0.204 F ATOM 4 C LIG 1 2.740 -1.713 6.241 0.00 0.00 +0.026 A ATOM 5 C LIG 1 1.659 -1.139 6.909 0.00 0.00 -0.010 A ATOM 6 C LIG 1 0.626 -0.545 6.184 0.00 0.00 -0.004 A ATOM 7 C LIG 1 0.674 -0.526 4.790 0.00 0.00 +0.002 A ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.885 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.898 -0.424 0.626 0.00 0.00 +0.000 A ATOM 10 C LIG 1 2.855 -0.445 2.020 0.00 0.00 +0.000 A ATOM 11 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.002 A ATOM 12 C LIG 1 0.787 -1.692 1.938 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.830 -1.671 0.543 0.00 0.00 +0.000 A ENDBRANCH 1 11 BRANCH 5 14 ATOM 14 C LIG 1 1.607 -1.160 8.399 0.00 0.00 +0.126 C ATOM 15 C LIG 1 2.772 -0.391 9.040 0.00 0.00 +0.017 C BRANCH 14 16 ATOM 16 C LIG 1 1.494 -2.626 8.887 0.00 0.00 +0.368 C ATOM 17 O LIG 1 0.926 -3.439 8.105 0.00 0.00 -0.245 OA ATOM 18 O LIG 1 1.989 -2.835 10.033 0.00 0.00 -0.245 OA ENDBRANCH 14 16 ENDBRANCH 5 14 TORSDOF 3 ENDMDL MODEL 6168 REMARK Name = DCSD006826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.199 -0.211 -2.978 0.00 0.00 -0.217 N ATOM 2 N LIG 1 2.250 -0.138 -2.101 0.00 0.00 -0.110 N ATOM 3 H LIG 1 3.158 -0.524 -2.344 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 1.888 0.517 -0.940 0.00 0.00 +0.261 C ATOM 5 O LIG 1 2.601 0.766 0.021 0.00 0.00 -0.272 OA ATOM 6 C LIG 1 0.422 0.847 -1.037 0.00 0.00 +0.112 C ATOM 7 C LIG 1 0.105 0.617 -2.512 0.00 0.00 +0.124 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.663 -1.770 -6.828 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.620 -2.035 -5.848 0.00 0.00 +0.001 A ATOM 10 C LIG 1 2.465 -1.515 -4.564 0.00 0.00 +0.016 A ATOM 11 C LIG 1 1.353 -0.730 -4.259 0.00 0.00 +0.067 A ATOM 12 C LIG 1 0.397 -0.464 -5.239 0.00 0.00 +0.016 A ATOM 13 C LIG 1 0.551 -0.985 -6.523 0.00 0.00 +0.001 A ENDBRANCH 1 11 TORSDOF 1 ENDMDL MODEL 6169 REMARK Name = DCSD006827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.038 -1.512 1.573 0.00 0.00 -0.001 A ATOM 2 C LIG 1 -3.078 -0.996 0.703 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -1.721 -1.166 0.981 0.00 0.00 +0.188 A ATOM 4 C LIG 1 -1.325 -1.853 2.128 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -2.286 -2.370 2.998 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -3.642 -2.200 2.720 0.00 0.00 +0.000 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 -4.644 -2.740 3.626 0.00 0.00 +0.011 C ATOM 8 C LIG 1 -5.128 -3.971 3.538 0.00 0.00 +0.087 C ATOM 9 S LIG 1 -4.677 -5.147 2.360 0.00 0.00 -0.045 S ATOM 10 C LIG 1 -5.768 -6.329 3.022 0.00 0.00 +0.207 C ATOM 11 N LIG 1 -6.436 -5.818 4.100 0.00 0.00 -0.149 N ATOM 12 H LIG 1 -7.115 -6.373 4.611 0.00 0.00 +0.000 HD ATOM 13 N LIG 1 -5.920 -7.518 2.558 0.00 0.00 -0.122 NA ATOM 14 H LIG 1 -5.304 -7.651 1.748 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -6.152 -4.516 4.467 0.00 0.00 +0.277 C ATOM 16 O LIG 1 -6.647 -3.897 5.396 0.00 0.00 -0.267 OA ENDBRANCH 6 7 BRANCH 2 17 ATOM 17 C LIG 1 -3.534 -0.240 -0.556 0.00 0.00 +0.022 C ATOM 18 C LIG 1 -3.039 1.223 -0.621 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -3.001 -0.957 -1.815 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -5.077 -0.202 -0.608 0.00 0.00 +0.004 C ENDBRANCH 2 17 BRANCH 4 21 ATOM 21 C LIG 1 0.122 -2.046 2.442 0.00 0.00 +0.022 C ATOM 22 C LIG 1 0.941 -2.831 1.366 0.00 0.00 +0.004 C ATOM 23 C LIG 1 0.851 -0.678 2.605 0.00 0.00 +0.004 C ATOM 24 C LIG 1 0.309 -2.842 3.770 0.00 0.00 +0.004 C ENDBRANCH 4 21 BRANCH 3 25 ATOM 25 O LIG 1 -0.782 -0.661 0.130 0.00 0.00 -0.287 OA ATOM 26 H LIG 1 -1.213 -0.214 -0.615 0.00 0.00 +0.000 HD ENDBRANCH 3 25 TORSDOF 4 ENDMDL MODEL 6170 REMARK Name = DCSD006828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.081 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.318 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.215 A ATOM 4 F LIG 1 3.877 -2.225 2.692 0.00 0.00 -0.197 F ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.068 A ATOM 6 BR LIG 1 1.732 -1.102 4.566 0.00 0.00 -0.046 Br ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.013 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.049 A ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 4.017 -2.214 -0.082 0.00 0.00 +0.083 N ATOM 10 O LIG 1 4.940 -2.745 0.581 0.00 0.00 +0.042 OA ATOM 11 O LIG 1 4.032 -2.182 -1.336 0.00 0.00 -0.576 OA ENDBRANCH 2 9 BRANCH 8 12 ATOM 12 C LIG 1 -0.273 0.157 -0.190 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -0.293 0.209 -1.423 0.00 0.00 -0.283 OA ENDBRANCH 8 12 TORSDOF 2 ENDMDL MODEL 6171 REMARK Name = DCSD006829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.049 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.081 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.317 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.209 A ATOM 6 F LIG 1 -0.280 0.069 2.590 0.00 0.00 -0.198 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.036 A ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 1.758 -1.105 4.095 0.00 0.00 +0.083 N ATOM 9 O LIG 1 0.778 -0.587 4.684 0.00 0.00 +0.042 OA ATOM 10 O LIG 1 2.701 -1.645 4.721 0.00 0.00 -0.576 OA ENDBRANCH 4 8 BRANCH 2 11 ATOM 11 C LIG 1 4.045 -2.229 -0.094 0.00 0.00 +0.234 C ATOM 12 O LIG 1 4.141 -2.243 -1.325 0.00 0.00 -0.283 OA ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 6172 REMARK Name = DCSD006830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.101 4.129 0.00 0.00 +0.002 C ATOM 2 C LIG 1 0.639 -0.941 4.879 0.00 0.00 +0.028 C ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 2 9 ATOM 9 C LIG 1 0.592 -0.983 6.351 0.00 0.00 +0.134 A ATOM 10 S LIG 1 -0.916 -0.760 7.136 0.00 0.00 -0.038 S ATOM 11 C LIG 1 -0.070 -0.951 8.616 0.00 0.00 +0.170 A ATOM 12 S LIG 1 -0.851 -0.874 10.134 0.00 0.00 -0.021 S ATOM 13 N LIG 1 1.223 -1.162 8.489 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 1.612 -1.179 7.161 0.00 0.00 -0.140 NA ENDBRANCH 2 9 TORSDOF 2 ENDMDL MODEL 6173 REMARK Name = DCSD006831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.077 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.095 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.017 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 3.986 -2.287 2.739 0.00 0.00 +0.389 C ATOM 8 O LIG 1 3.905 -3.541 3.016 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 4.995 -1.565 3.079 0.00 0.00 -0.240 OA ENDBRANCH 2 7 BRANCH 1 10 ATOM 10 N LIG 1 1.738 -1.089 4.087 0.00 0.00 -0.212 N ATOM 11 H LIG 1 2.200 -1.890 4.506 0.00 0.00 +0.000 HD BRANCH 10 15 ATOM 12 C LIG 1 0.017 1.535 6.873 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.488 2.023 5.654 0.00 0.00 +0.001 A ATOM 14 C LIG 1 1.060 1.150 4.728 0.00 0.00 +0.017 A ATOM 15 C LIG 1 1.161 -0.210 5.021 0.00 0.00 +0.070 A ATOM 16 C LIG 1 0.689 -0.697 6.240 0.00 0.00 +0.017 A ATOM 17 C LIG 1 0.117 0.175 7.166 0.00 0.00 +0.001 A ENDBRANCH 10 15 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 6174 REMARK Name = DCSD006833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.129 0.00 0.00 +0.174 C ATOM 2 O LIG 1 2.808 -1.083 4.798 0.00 0.00 -0.291 OA ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.035 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.003 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDBRANCH 1 6 BRANCH 1 9 ATOM 9 C LIG 1 0.396 -1.137 4.856 0.00 0.00 +0.081 C BRANCH 9 10 ATOM 10 C LIG 1 0.439 -1.797 6.231 0.00 0.00 +0.122 C BRANCH 10 11 ATOM 11 C LIG 1 0.891 -3.262 6.278 0.00 0.00 +0.365 C ATOM 12 O LIG 1 1.486 -3.584 7.347 0.00 0.00 -0.246 OA ATOM 13 O LIG 1 0.621 -3.970 5.270 0.00 0.00 -0.246 OA ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 6175 REMARK Name = DCSD006834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.020 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.074 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.020 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.000 -2.204 -0.065 0.00 0.00 -0.179 N ATOM 8 H LIG 1 4.731 -2.625 0.520 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 4.216 -2.279 -1.448 0.00 0.00 +0.246 C ATOM 10 O LIG 1 3.493 -1.848 -2.340 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 5.510 -2.982 -1.774 0.00 0.00 +0.097 C ENDBRANCH 2 7 BRANCH 5 12 ATOM 12 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 -1.313 0.666 1.814 0.00 0.00 +0.253 C ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 6176 REMARK Name = DCSD006835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.491 -0.199 -2.145 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.173 -1.405 -1.669 0.00 0.00 +0.196 C ATOM 3 C LIG 1 -0.516 -1.558 -0.374 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -0.179 -0.507 0.549 0.00 0.00 +0.022 C ATOM 5 C LIG 1 0.946 0.425 0.197 0.00 0.00 +0.082 C ATOM 6 N LIG 1 0.703 1.621 1.035 0.00 0.00 -0.239 NA ATOM 7 CA LIG 1 -0.242 1.209 1.832 0.00 0.00 +0.161 C ATOM 8 C LIG 1 -0.845 -0.107 1.630 0.00 0.00 +0.027 C ATOM 9 C LIG 1 1.003 0.697 -1.279 0.00 0.00 +0.022 C ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -0.702 2.141 2.873 0.00 0.00 +0.405 C ATOM 11 OXT LIG 1 -0.094 3.267 2.952 0.00 0.00 -0.239 OA ATOM 12 O LIG 1 -1.672 1.748 3.613 0.00 0.00 -0.239 OA ENDBRANCH 7 10 BRANCH 2 13 ATOM 13 O LIG 1 -0.486 -2.318 -2.649 0.00 0.00 -0.287 OA ATOM 14 H LIG 1 -0.921 -3.085 -2.261 0.00 0.00 +0.000 HD ENDBRANCH 2 13 TORSDOF 2 ENDMDL MODEL 6177 REMARK Name = DCSD006836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.637 -0.864 0.169 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.971 -0.674 0.565 0.00 0.00 +0.140 A ATOM 3 C LIG 1 -2.809 -1.768 0.788 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.282 -3.036 0.608 0.00 0.00 +0.091 A ATOM 5 N LIG 1 -2.986 -4.232 0.789 0.00 0.00 -0.231 N ATOM 6 H LIG 1 -3.959 -4.239 1.074 0.00 0.00 +0.000 HD ATOM 7 C LIG 1 -2.259 -5.386 0.551 0.00 0.00 +0.146 A ATOM 8 S LIG 1 -0.603 -4.960 0.075 0.00 0.00 -0.059 S ATOM 9 S LIG 1 -2.854 -6.931 0.693 0.00 0.00 -0.023 S ATOM 10 C LIG 1 -0.959 -3.229 0.216 0.00 0.00 +0.049 A ATOM 11 C LIG 1 -0.121 -2.151 -0.008 0.00 0.00 +0.011 A ENDROOT BRANCH 2 12 ATOM 12 O LIG 1 -2.451 0.590 0.732 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 -3.813 0.719 1.134 0.00 0.00 +0.253 C ENDBRANCH 2 12 TORSDOF 1 ENDMDL MODEL 6178 REMARK Name = DCSD006837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.003 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.080 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.003 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.042 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.196 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.007 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.126 0.364 -0.016 0.00 0.00 +0.388 C ATOM 12 O LIG 1 -1.329 0.624 0.362 0.00 0.00 -0.241 OA ATOM 13 O LIG 1 0.677 1.277 -0.441 0.00 0.00 -0.241 OA ENDBRANCH 5 11 BRANCH 8 14 ATOM 14 O LIG 1 3.462 -6.604 -0.171 0.00 0.00 -0.287 OA ATOM 15 H LIG 1 2.762 -7.186 0.166 0.00 0.00 +0.000 HD ENDBRANCH 8 14 TORSDOF 2 ENDMDL MODEL 6179 REMARK Name = DCSD006838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.080 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.003 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.003 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.003 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.058 -2.236 -0.103 0.00 0.00 +0.388 C ATOM 8 O LIG 1 4.073 -2.204 -1.391 0.00 0.00 -0.241 OA ATOM 9 O LIG 1 5.002 -2.779 0.585 0.00 0.00 -0.241 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 C LIG 1 -0.388 0.132 2.674 0.00 0.00 +0.136 C BRANCH 10 11 ATOM 11 N LIG 1 -0.323 1.571 2.681 0.00 0.00 -0.126 NA ATOM 12 H LIG 1 -0.008 2.050 1.854 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -0.779 2.077 3.423 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 3 ENDMDL MODEL 6180 REMARK Name = DCSD006839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.796 -0.266 1.140 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -0.646 -0.040 1.389 0.00 0.00 +0.065 C ATOM 3 C LIG 1 -1.393 0.036 0.074 0.00 0.00 +0.297 C ATOM 4 O LIG 1 -2.597 -0.223 0.056 0.00 0.00 -0.264 OA ATOM 5 N LIG 1 -0.723 0.475 -1.052 0.00 0.00 -0.106 NA ATOM 6 N LIG 1 0.523 0.375 -1.126 0.00 0.00 -0.149 NA ATOM 7 C LIG 1 1.295 -0.071 -0.085 0.00 0.00 +0.081 C ATOM 8 C LIG 1 2.745 -0.287 -0.396 0.00 0.00 +0.054 C ENDROOT TORSDOF 0 ENDMDL MODEL 6181 REMARK Name = DCSD006841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.748 1.958 -0.459 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.869 2.732 -0.772 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -3.148 2.133 -0.872 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -4.427 2.709 -1.176 0.00 0.00 +0.070 A ATOM 5 CL LIG 1 -4.640 4.383 -1.500 0.00 0.00 -0.082 Cl ATOM 6 C LIG 1 -5.444 1.783 -1.178 0.00 0.00 +0.120 A ATOM 7 S LIG 1 -4.881 0.215 -0.817 0.00 0.00 -0.080 S ATOM 8 C LIG 1 -3.252 0.756 -0.650 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -2.125 -0.026 -0.335 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -0.877 0.594 -0.243 0.00 0.00 +0.001 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -6.919 2.092 -1.467 0.00 0.00 +0.395 C ATOM 12 O LIG 1 -7.198 3.293 -1.720 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 -7.711 1.114 -1.425 0.00 0.00 -0.240 OA ENDBRANCH 6 11 TORSDOF 1 ENDMDL MODEL 6182 REMARK Name = DCSD006842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.010 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.119 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.202 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.042 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.982 -2.284 2.748 0.00 0.00 +0.391 C ATOM 8 O LIG 1 3.899 -3.537 3.029 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 4.989 -1.560 3.091 0.00 0.00 -0.240 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 O LIG 1 1.740 -1.089 4.037 0.00 0.00 -0.286 OA ATOM 11 H LIG 1 2.521 -1.532 4.403 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 6183 REMARK Name = DCSD006843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.791 -1.695 4.843 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.747 -1.716 6.237 0.00 0.00 -0.002 A ATOM 4 C LIG 1 1.668 -1.143 6.910 0.00 0.00 +0.011 A ATOM 5 C LIG 1 0.633 -0.548 6.189 0.00 0.00 -0.002 A ATOM 6 C LIG 1 0.676 -0.527 4.795 0.00 0.00 -0.000 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.886 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.448 0.010 0.618 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.404 -0.011 2.012 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.000 A ATOM 11 C LIG 1 1.238 -2.126 1.945 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.281 -2.105 0.551 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 4 13 ATOM 13 C LIG 1 1.622 -1.166 8.400 0.00 0.00 +0.209 C BRANCH 13 14 ATOM 14 O LIG 1 1.931 0.128 8.902 0.00 0.00 -0.215 OA ATOM 15 H LIG 1 1.890 0.069 9.870 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 3 ENDMDL MODEL 6184 REMARK Name = DCSD006844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.122 0.00 0.00 -0.000 A ATOM 2 C LIG 1 2.791 -1.695 4.843 0.00 0.00 -0.000 A ATOM 3 C LIG 1 2.747 -1.716 6.237 0.00 0.00 -0.004 A ATOM 4 C LIG 1 1.668 -1.143 6.910 0.00 0.00 -0.011 A ATOM 5 C LIG 1 0.633 -0.548 6.189 0.00 0.00 -0.004 A ATOM 6 C LIG 1 0.676 -0.527 4.795 0.00 0.00 -0.000 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.886 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.448 0.010 0.618 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.404 -0.011 2.012 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.000 A ATOM 11 C LIG 1 1.238 -2.126 1.945 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.281 -2.105 0.551 0.00 0.00 +0.000 A ENDBRANCH 1 10 BRANCH 4 13 ATOM 13 C LIG 1 1.622 -1.166 8.400 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 0.911 -2.434 8.873 0.00 0.00 +0.369 C ATOM 15 O LIG 1 -0.158 -2.242 9.519 0.00 0.00 -0.245 OA ATOM 16 O LIG 1 1.476 -3.518 8.553 0.00 0.00 -0.245 OA ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 3 ENDMDL MODEL 6185 REMARK Name = DCSD006845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.102 0.636 0.885 0.00 0.00 +0.019 C ATOM 2 C LIG 1 0.770 0.142 2.030 0.00 0.00 +0.072 C ATOM 3 N LIG 1 -0.024 0.475 3.214 0.00 0.00 -0.272 NA ATOM 4 C LIG 1 -1.397 0.113 2.861 0.00 0.00 +0.072 C ATOM 5 C LIG 1 -1.526 0.620 1.432 0.00 0.00 +0.019 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 0.433 -0.289 4.380 0.00 0.00 +0.090 C BRANCH 6 7 ATOM 7 C LIG 1 -0.312 0.084 5.651 0.00 0.00 +0.112 C ATOM 8 CL LIG 1 0.273 -0.858 7.045 0.00 0.00 -0.112 Cl ENDBRANCH 6 7 ENDBRANCH 3 6 TORSDOF 2 ENDMDL MODEL 6186 REMARK Name = DCSD006846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.145 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.041 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.045 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.196 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.041 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 3.973 -2.192 -0.049 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 3.858 -2.099 -1.008 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 1 9 ATOM 9 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.454 OA BRANCH 9 13 ATOM 10 C LIG 1 0.543 2.496 5.909 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.475 1.546 5.981 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -0.753 0.737 4.880 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -0.012 0.878 3.706 0.00 0.00 +0.145 A ATOM 14 C LIG 1 1.007 1.828 3.634 0.00 0.00 +0.037 A ATOM 15 C LIG 1 1.284 2.638 4.736 0.00 0.00 +0.003 A ENDBRANCH 9 13 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 6187 REMARK Name = DCSD006847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.106 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.008 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 -0.698 0.292 2.868 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.008 A ENDROOT BRANCH 2 8 ATOM 8 S LIG 1 4.270 -2.350 -0.234 0.00 0.00 +0.010 S ATOM 9 O LIG 1 3.847 -2.714 -1.580 0.00 0.00 -0.169 OA ATOM 10 O LIG 1 4.856 -3.360 0.636 0.00 0.00 -0.169 OA ATOM 11 C LIG 1 5.444 -1.025 -0.401 0.00 0.00 +0.182 C ENDBRANCH 2 8 TORSDOF 1 ENDMDL MODEL 6188 REMARK Name = DCSD006848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.036 A ATOM 4 BR LIG 1 4.282 -2.457 2.978 0.00 0.00 -0.049 Br ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.106 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 6 8 ATOM 8 S LIG 1 -0.586 0.234 2.797 0.00 0.00 +0.011 S ATOM 9 O LIG 1 -0.704 -0.381 4.112 0.00 0.00 -0.169 OA ATOM 10 O LIG 1 -1.729 0.235 1.895 0.00 0.00 -0.169 OA ATOM 11 C LIG 1 -0.095 1.924 3.059 0.00 0.00 +0.182 C ENDBRANCH 6 8 TORSDOF 1 ENDMDL MODEL 6189 REMARK Name = DCSD006849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.591 -2.380 -1.997 0.00 0.00 +0.111 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.304 -1.709 -1.570 0.00 0.00 +0.317 C ATOM 3 O LIG 1 -0.558 -1.081 -2.309 0.00 0.00 -0.250 OA BRANCH 2 4 ATOM 4 O LIG 1 -1.099 -1.946 -0.240 0.00 0.00 -0.444 OA ATOM 5 C LIG 1 0.105 -1.397 0.305 0.00 0.00 +0.256 C ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 -2.899 -2.201 -3.485 0.00 0.00 +0.032 C BRANCH 6 7 ATOM 7 C LIG 1 -4.169 -2.914 -3.943 0.00 0.00 +0.110 C BRANCH 7 8 ATOM 8 N LIG 1 -4.410 -2.666 -5.382 0.00 0.00 -0.131 NA ATOM 9 H LIG 1 -3.620 -2.666 -5.976 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -5.345 -2.718 -5.697 0.00 0.00 +0.000 HD ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 5 ENDMDL MODEL 6190 REMARK Name = DCSD006852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.161 1.274 0.355 0.00 0.00 +0.223 A ATOM 2 S LIG 1 -1.570 1.896 0.206 0.00 0.00 -0.020 S ATOM 3 C LIG 1 -1.041 0.267 0.113 0.00 0.00 +0.171 A ATOM 4 S LIG 1 0.606 -0.152 -0.066 0.00 0.00 -0.021 S ATOM 5 N LIG 1 -2.001 -0.630 0.190 0.00 0.00 -0.132 NA ATOM 6 N LIG 1 -3.245 -0.039 0.331 0.00 0.00 -0.122 NA ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 -4.215 2.120 0.484 0.00 0.00 -0.098 N ATOM 8 H LIG 1 -4.097 3.139 0.450 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -5.182 1.777 0.527 0.00 0.00 +0.000 HD ENDBRANCH 1 7 TORSDOF 1 ENDMDL MODEL 6191 REMARK Name = DCSD006853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.463 -1.884 -0.904 0.00 0.00 +0.130 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.107 -1.606 -0.290 0.00 0.00 +0.319 C ATOM 3 O LIG 1 -1.822 -1.755 0.890 0.00 0.00 -0.250 OA BRANCH 2 4 ATOM 4 O LIG 1 -1.258 -1.178 -1.271 0.00 0.00 -0.444 OA ATOM 5 C LIG 1 0.077 -0.885 -0.846 0.00 0.00 +0.256 C ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 C LIG 1 -4.487 -2.381 0.111 0.00 0.00 +0.121 C BRANCH 6 7 ATOM 7 N LIG 1 -5.748 -2.666 -0.533 0.00 0.00 -0.131 NA ATOM 8 H LIG 1 -6.365 -3.339 -0.115 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -6.071 -2.050 -1.259 0.00 0.00 +0.000 HD ENDBRANCH 6 7 ENDBRANCH 1 6 TORSDOF 4 ENDMDL MODEL 6192 REMARK Name = DCSD006857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.043 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.013 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.069 A ATOM 5 BR LIG 1 1.774 -1.127 4.570 0.00 0.00 -0.046 Br ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.145 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.046 -2.228 -0.095 0.00 0.00 +0.234 C ATOM 9 O LIG 1 4.141 -2.241 -1.325 0.00 0.00 -0.283 OA ENDBRANCH 2 8 BRANCH 6 10 ATOM 10 O LIG 1 -0.305 0.084 2.583 0.00 0.00 -0.471 OA ATOM 11 C LIG 1 -1.425 -0.758 2.844 0.00 0.00 +0.253 C ENDBRANCH 6 10 TORSDOF 2 ENDMDL MODEL 6193 REMARK Name = DCSD006858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.363 -0.276 0.815 0.00 0.00 -0.213 N ATOM 2 C LIG 1 0.750 0.439 -0.059 0.00 0.00 +0.082 C ATOM 3 C LIG 1 -0.198 -0.410 -0.897 0.00 0.00 +0.018 C ATOM 4 C LIG 1 -0.147 -1.685 -0.106 0.00 0.00 +0.002 C ATOM 5 C LIG 1 -1.507 0.314 -0.993 0.00 0.00 +0.038 C ATOM 6 C LIG 1 -1.548 1.657 -0.907 0.00 0.00 +0.139 C ATOM 7 C LIG 1 -0.349 2.442 -0.674 0.00 0.00 +0.038 C ATOM 8 C LIG 1 0.803 1.896 -0.252 0.00 0.00 +0.022 C ATOM 9 C LIG 1 0.807 -1.572 0.834 0.00 0.00 +0.057 C ATOM 10 C LIG 1 1.236 -2.607 1.819 0.00 0.00 +0.052 C ENDROOT BRANCH 1 11 ATOM 11 S LIG 1 2.496 0.257 1.943 0.00 0.00 +0.086 S ATOM 12 O LIG 1 1.936 0.022 3.259 0.00 0.00 -0.148 OA ATOM 13 O LIG 1 2.926 1.572 1.510 0.00 0.00 -0.148 OA BRANCH 11 15 ATOM 14 C LIG 1 3.961 -1.459 0.391 0.00 0.00 +0.021 A ATOM 15 C LIG 1 3.787 -0.906 1.659 0.00 0.00 +0.128 A ATOM 16 C LIG 1 4.635 -1.274 2.704 0.00 0.00 +0.021 A ATOM 17 C LIG 1 5.658 -2.196 2.479 0.00 0.00 +0.013 A ATOM 18 C LIG 1 5.833 -2.748 1.210 0.00 0.00 +0.058 A ATOM 19 CL LIG 1 7.095 -3.885 0.933 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 4.984 -2.380 0.166 0.00 0.00 +0.013 A ENDBRANCH 11 15 ENDBRANCH 1 11 BRANCH 6 21 ATOM 21 O LIG 1 -2.701 2.392 -1.054 0.00 0.00 -0.471 OA ATOM 22 C LIG 1 -3.676 2.078 -0.086 0.00 0.00 +0.253 C ENDBRANCH 6 21 BRANCH 4 23 ATOM 23 C LIG 1 -1.002 -2.848 -0.468 0.00 0.00 +0.116 C BRANCH 23 24 ATOM 24 C LIG 1 -2.313 -2.901 0.278 0.00 0.00 +0.265 C ATOM 25 O LIG 1 -2.648 -2.072 1.121 0.00 0.00 -0.271 OA ATOM 26 N LIG 1 -3.088 -3.979 -0.090 0.00 0.00 -0.087 N ATOM 27 H LIG 1 -3.997 -4.137 0.333 0.00 0.00 +0.000 HD ATOM 28 H LIG 1 -2.745 -4.624 -0.795 0.00 0.00 +0.000 HD ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 5 ENDMDL MODEL 6194 REMARK Name = DCSD006859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.515 -0.238 1.522 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.903 -0.891 2.693 0.00 0.00 +0.005 A ATOM 3 C LIG 1 1.020 -1.815 3.211 0.00 0.00 +0.057 A ATOM 4 C LIG 1 1.127 -2.653 4.402 0.00 0.00 +0.250 C ATOM 5 O LIG 1 2.025 -2.721 5.206 0.00 0.00 -0.282 OA ATOM 6 C LIG 1 -0.153 -3.477 4.471 0.00 0.00 +0.292 C ATOM 7 O LIG 1 -0.367 -4.278 5.355 0.00 0.00 -0.266 OA ATOM 8 N LIG 1 -0.892 -3.086 3.367 0.00 0.00 -0.252 N ATOM 9 C LIG 1 -0.208 -2.108 2.621 0.00 0.00 +0.057 A ATOM 10 C LIG 1 -0.599 -1.466 1.461 0.00 0.00 +0.015 A ATOM 11 C LIG 1 0.277 -0.522 0.912 0.00 0.00 +0.001 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -2.192 -3.612 3.026 0.00 0.00 +0.100 C BRANCH 12 13 ATOM 13 C LIG 1 -3.299 -2.694 3.542 0.00 0.00 +0.039 C BRANCH 13 14 ATOM 14 C LIG 1 -4.719 -3.192 3.283 0.00 0.00 +0.097 C ATOM 15 CL LIG 1 -5.040 -3.429 1.549 0.00 0.00 -0.114 Cl ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 8 12 TORSDOF 3 ENDMDL MODEL 6195 REMARK Name = DCSD006860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.178 1.887 -0.895 0.00 0.00 +0.086 C ATOM 2 N LIG 1 -1.093 1.464 -0.572 0.00 0.00 -0.245 NA ATOM 3 C LIG 1 -0.910 0.461 0.230 0.00 0.00 +0.082 C ATOM 4 C LIG 1 0.524 0.201 0.663 0.00 0.00 +0.024 C ATOM 5 C LIG 1 0.805 -1.258 0.491 0.00 0.00 +0.013 C ATOM 6 C LIG 1 -0.191 -2.155 0.616 0.00 0.00 +0.058 C ATOM 7 CL LIG 1 0.128 -3.847 0.510 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 -1.560 -1.732 0.866 0.00 0.00 +0.013 C ATOM 9 C LIG 1 -1.964 -0.465 0.690 0.00 0.00 +0.020 C ATOM 10 C LIG 1 1.138 1.168 -0.289 0.00 0.00 +0.076 C ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 1.074 4.117 -1.501 0.00 0.00 +0.002 A ATOM 12 C LIG 1 0.362 2.974 -1.863 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -0.176 2.864 -3.145 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -0.002 3.897 -4.065 0.00 0.00 +0.011 A ATOM 15 C LIG 1 0.710 5.041 -3.704 0.00 0.00 +0.058 A ATOM 16 CL LIG 1 0.925 6.316 -4.839 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 1.248 5.151 -2.422 0.00 0.00 +0.011 A ENDBRANCH 1 12 BRANCH 10 18 ATOM 18 C LIG 1 2.581 1.302 -0.447 0.00 0.00 +0.286 C ATOM 19 O LIG 1 3.092 1.692 -1.500 0.00 0.00 -0.267 OA ATOM 20 N LIG 1 3.298 0.954 0.678 0.00 0.00 -0.084 N ATOM 21 H LIG 1 4.312 0.999 0.710 0.00 0.00 +0.000 HD ATOM 22 H LIG 1 2.795 0.643 1.503 0.00 0.00 +0.000 HD ENDBRANCH 10 18 TORSDOF 2 ENDMDL MODEL 6196 REMARK Name = DCSD006861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.081 A ATOM 3 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.250 NA ATOM 4 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.059 A ATOM 5 C LIG 1 -6.157 2.866 -1.462 0.00 0.00 +0.052 C ATOM 6 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.024 A ATOM 9 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.031 A ATOM 10 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.140 A ATOM 11 F LIG 1 1.458 2.153 -0.288 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.031 A ENDROOT BRANCH 7 13 ATOM 13 C LIG 1 -2.100 5.631 -1.540 0.00 0.00 +0.284 C ATOM 14 O LIG 1 -1.707 5.984 -2.663 0.00 0.00 -0.267 OA ATOM 15 N LIG 1 -1.987 6.472 -0.440 0.00 0.00 -0.084 N ATOM 16 H LIG 1 -1.569 7.393 -0.521 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 -2.330 6.159 0.462 0.00 0.00 +0.000 HD ENDBRANCH 7 13 TORSDOF 1 ENDMDL MODEL 6197 REMARK Name = DCSD006862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.081 A ATOM 2 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.245 NA ATOM 3 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.082 A ATOM 4 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.024 A ATOM 5 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.060 A ATOM 6 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.031 A ATOM 7 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.140 A ATOM 8 F LIG 1 1.458 2.154 -0.288 0.00 0.00 -0.204 F ATOM 9 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.031 A ATOM 10 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.024 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 -8.859 2.493 -1.738 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -7.979 1.765 -2.539 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -6.602 1.934 -2.393 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -6.105 2.831 -1.447 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -6.986 3.559 -0.647 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -8.363 3.390 -0.792 0.00 0.00 +0.000 A ENDBRANCH 1 15 BRANCH 5 18 ATOM 18 C LIG 1 -2.099 5.630 -1.541 0.00 0.00 +0.284 C ATOM 19 O LIG 1 -1.706 5.982 -2.663 0.00 0.00 -0.267 OA ATOM 20 N LIG 1 -1.986 6.472 -0.441 0.00 0.00 -0.084 N ATOM 21 H LIG 1 -1.568 7.393 -0.523 0.00 0.00 +0.000 HD ATOM 22 H LIG 1 -2.330 6.160 0.461 0.00 0.00 +0.000 HD ENDBRANCH 5 18 TORSDOF 2 ENDMDL MODEL 6198 REMARK Name = DCSD006863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.082 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.245 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.026 A ATOM 8 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.083 A ATOM 10 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.002 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -6.106 2.831 -1.446 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -6.871 2.388 -0.368 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -8.248 2.218 -0.513 0.00 0.00 +0.011 A ATOM 14 C LIG 1 -8.859 2.491 -1.737 0.00 0.00 +0.058 A ATOM 15 CL LIG 1 -10.558 2.281 -1.917 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 -8.093 2.935 -2.815 0.00 0.00 +0.011 A ATOM 17 C LIG 1 -6.717 3.104 -2.670 0.00 0.00 +0.002 A ENDBRANCH 6 11 BRANCH 9 18 ATOM 18 C LIG 1 -2.081 5.641 -1.541 0.00 0.00 +0.388 C ATOM 19 O LIG 1 -1.672 5.944 -2.721 0.00 0.00 -0.241 OA ATOM 20 O LIG 1 -1.963 6.434 -0.536 0.00 0.00 -0.241 OA ENDBRANCH 9 18 TORSDOF 2 ENDMDL MODEL 6199 REMARK Name = DCSD006864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.082 A ATOM 2 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.245 NA ATOM 3 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.082 A ATOM 4 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.026 A ATOM 5 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.083 A ATOM 6 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.031 A ATOM 7 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.140 A ATOM 8 F LIG 1 1.458 2.154 -0.289 0.00 0.00 -0.204 F ATOM 9 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.031 A ATOM 10 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.026 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -6.718 3.105 -2.669 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -6.106 2.831 -1.445 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -6.871 2.388 -0.366 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -8.248 2.219 -0.511 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -8.860 2.493 -1.734 0.00 0.00 +0.089 A ATOM 17 C LIG 1 -8.095 2.936 -2.813 0.00 0.00 +0.018 A BRANCH 16 18 ATOM 18 N LIG 1 -10.252 2.322 -1.880 0.00 0.00 -0.128 N ATOM 19 H LIG 1 -10.796 2.050 -1.086 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 -10.685 2.567 -2.747 0.00 0.00 +0.000 HD ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 5 21 ATOM 21 C LIG 1 -2.081 5.641 -1.542 0.00 0.00 +0.388 C ATOM 22 O LIG 1 -1.672 5.944 -2.722 0.00 0.00 -0.241 OA ATOM 23 O LIG 1 -1.962 6.434 -0.537 0.00 0.00 -0.241 OA ENDBRANCH 5 21 TORSDOF 3 ENDMDL MODEL 6200 REMARK Name = DCSD006865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.082 A ATOM 2 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.245 NA ATOM 3 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.082 A ATOM 4 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.026 A ATOM 5 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.083 A ATOM 6 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.031 A ATOM 7 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.140 A ATOM 8 F LIG 1 1.458 2.154 -0.289 0.00 0.00 -0.204 F ATOM 9 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.031 A ATOM 10 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.026 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -6.717 3.105 -2.669 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -6.106 2.831 -1.445 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -6.871 2.388 -0.367 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -8.248 2.218 -0.511 0.00 0.00 +0.011 A ATOM 16 C LIG 1 -8.860 2.492 -1.735 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 -10.558 2.282 -1.914 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -8.094 2.936 -2.813 0.00 0.00 +0.011 A ENDBRANCH 1 13 BRANCH 5 19 ATOM 19 C LIG 1 -2.081 5.641 -1.542 0.00 0.00 +0.388 C ATOM 20 O LIG 1 -1.672 5.944 -2.722 0.00 0.00 -0.241 OA ATOM 21 O LIG 1 -1.962 6.434 -0.537 0.00 0.00 -0.241 OA ENDBRANCH 5 19 TORSDOF 2 ENDMDL MODEL 6201 REMARK Name = DCSD006866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.081 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.245 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.081 A ATOM 7 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.060 A ATOM 10 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.002 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -6.106 2.831 -1.444 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -6.604 1.936 -2.390 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -7.982 1.768 -2.534 0.00 0.00 +0.011 A ATOM 14 C LIG 1 -8.860 2.495 -1.731 0.00 0.00 +0.058 A ATOM 15 CL LIG 1 -10.560 2.290 -1.908 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 -8.362 3.391 -0.784 0.00 0.00 +0.011 A ATOM 17 C LIG 1 -6.984 3.559 -0.641 0.00 0.00 +0.002 A ENDBRANCH 6 11 BRANCH 9 18 ATOM 18 C LIG 1 -2.099 5.630 -1.542 0.00 0.00 +0.284 C ATOM 19 O LIG 1 -1.706 5.981 -2.665 0.00 0.00 -0.267 OA ATOM 20 N LIG 1 -1.986 6.473 -0.443 0.00 0.00 -0.084 N ATOM 21 H LIG 1 -1.567 7.393 -0.526 0.00 0.00 +0.000 HD ATOM 22 H LIG 1 -2.329 6.162 0.459 0.00 0.00 +0.000 HD ENDBRANCH 9 18 TORSDOF 2 ENDMDL MODEL 6202 REMARK Name = DCSD006867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.085 A ATOM 3 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.208 NA ATOM 4 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.280 A ATOM 5 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.086 A ATOM 7 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.026 A ATOM 8 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.031 A ATOM 9 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.140 A ATOM 10 F LIG 1 1.458 2.154 -0.289 0.00 0.00 -0.204 F ATOM 11 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.031 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.081 5.641 -1.541 0.00 0.00 +0.388 C ATOM 13 O LIG 1 -1.672 5.944 -2.721 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 -1.963 6.434 -0.536 0.00 0.00 -0.240 OA ENDBRANCH 6 12 BRANCH 4 15 ATOM 15 O LIG 1 -6.037 2.886 -1.449 0.00 0.00 -0.265 OA ATOM 16 H LIG 1 -6.415 3.742 -1.692 0.00 0.00 +0.000 HD ENDBRANCH 4 15 TORSDOF 2 ENDMDL MODEL 6203 REMARK Name = DCSD006868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.082 A ATOM 2 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.245 NA ATOM 3 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.082 A ATOM 4 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.079 A ATOM 6 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.013 A ATOM 7 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.058 A ATOM 8 CL LIG 1 1.835 2.168 -0.241 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.026 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -6.716 3.104 -2.670 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -6.105 2.831 -1.446 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -6.871 2.388 -0.368 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -8.248 2.218 -0.514 0.00 0.00 +0.011 A ATOM 16 C LIG 1 -8.859 2.491 -1.738 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 -10.558 2.280 -1.918 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -8.093 2.934 -2.816 0.00 0.00 +0.011 A ENDBRANCH 1 13 BRANCH 5 19 ATOM 19 C LIG 1 -2.100 5.631 -1.541 0.00 0.00 +0.341 C ATOM 20 O LIG 1 -1.463 6.246 -0.680 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 -2.319 6.084 -2.811 0.00 0.00 -0.441 OA ATOM 22 C LIG 1 -1.761 7.361 -3.142 0.00 0.00 +0.256 C ENDBRANCH 19 21 ENDBRANCH 5 19 TORSDOF 3 ENDMDL MODEL 6204 REMARK Name = DCSD006869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.082 A ATOM 2 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.245 NA ATOM 3 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.082 A ATOM 4 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.083 A ATOM 6 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.013 A ATOM 7 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.058 A ATOM 8 CL LIG 1 1.835 2.169 -0.238 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.026 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 -8.859 2.491 -1.743 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -7.977 1.763 -2.542 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -6.600 1.932 -2.394 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -6.105 2.830 -1.448 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -6.987 3.558 -0.650 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -8.364 3.388 -0.797 0.00 0.00 +0.000 A ENDBRANCH 1 15 BRANCH 5 18 ATOM 18 C LIG 1 -2.081 5.641 -1.546 0.00 0.00 +0.388 C ATOM 19 O LIG 1 -1.676 5.941 -2.727 0.00 0.00 -0.241 OA ATOM 20 O LIG 1 -1.960 6.435 -0.543 0.00 0.00 -0.241 OA ENDBRANCH 5 18 TORSDOF 2 ENDMDL MODEL 6205 REMARK Name = DCSD006870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.085 A ATOM 3 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.208 NA ATOM 4 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.280 A ATOM 5 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.086 A ATOM 7 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.013 A ATOM 9 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.058 A ATOM 10 CL LIG 1 1.836 2.168 -0.241 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.013 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.082 5.642 -1.541 0.00 0.00 +0.388 C ATOM 13 O LIG 1 -1.673 5.945 -2.721 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 -1.964 6.434 -0.536 0.00 0.00 -0.240 OA ENDBRANCH 6 12 BRANCH 4 15 ATOM 15 O LIG 1 -6.037 2.886 -1.451 0.00 0.00 -0.265 OA ATOM 16 H LIG 1 -6.415 3.743 -1.694 0.00 0.00 +0.000 HD ENDBRANCH 4 15 TORSDOF 2 ENDMDL MODEL 6206 REMARK Name = DCSD006871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.081 A ATOM 2 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.245 NA ATOM 3 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.081 A ATOM 4 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 -0.008 A ATOM 6 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.013 A ATOM 7 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.058 A ATOM 8 CL LIG 1 1.835 2.169 -0.240 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.015 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -6.715 3.102 -2.672 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -6.105 2.830 -1.447 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -6.871 2.386 -0.369 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -8.248 2.216 -0.516 0.00 0.00 +0.011 A ATOM 16 C LIG 1 -8.858 2.488 -1.740 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 -10.557 2.276 -1.922 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -8.092 2.931 -2.818 0.00 0.00 +0.011 A ENDBRANCH 1 13 BRANCH 5 19 ATOM 19 C LIG 1 -2.074 5.659 -1.546 0.00 0.00 +0.141 C BRANCH 19 20 ATOM 20 C LIG 1 -1.670 5.799 -3.011 0.00 0.00 +0.369 C ATOM 21 O LIG 1 -0.430 5.928 -3.217 0.00 0.00 -0.245 OA ATOM 22 O LIG 1 -2.625 5.757 -3.838 0.00 0.00 -0.245 OA ENDBRANCH 19 20 ENDBRANCH 5 19 TORSDOF 3 ENDMDL MODEL 6207 REMARK Name = DCSD006872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.487 -1.873 0.947 0.00 0.00 +0.019 A ATOM 2 C LIG 1 1.051 -3.112 0.722 0.00 0.00 +0.077 A ATOM 3 N LIG 1 1.213 -4.154 1.638 0.00 0.00 -0.173 N ATOM 4 H LIG 1 0.916 -4.101 2.605 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.823 -5.244 1.044 0.00 0.00 +0.308 C ATOM 6 O LIG 1 2.138 -6.329 1.481 0.00 0.00 -0.265 OA ATOM 7 C LIG 1 2.064 -4.824 -0.403 0.00 0.00 +0.252 C ATOM 8 O LIG 1 2.583 -5.521 -1.240 0.00 0.00 -0.282 OA ATOM 9 C LIG 1 1.549 -3.463 -0.529 0.00 0.00 +0.061 A ATOM 10 C LIG 1 1.512 -2.610 -1.610 0.00 0.00 +0.034 A ATOM 11 C LIG 1 0.943 -1.352 -1.399 0.00 0.00 +0.140 A ATOM 12 F LIG 1 0.877 -0.476 -2.412 0.00 0.00 -0.204 F ATOM 13 C LIG 1 0.436 -0.987 -0.135 0.00 0.00 +0.031 A ENDROOT TORSDOF 0 ENDMDL MODEL 6208 REMARK Name = DCSD006873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.317 0.699 2.383 0.00 0.00 +0.038 C ATOM 2 C LIG 1 0.512 -0.478 2.166 0.00 0.00 +0.139 C ATOM 3 C LIG 1 1.035 -0.749 0.957 0.00 0.00 +0.038 C ATOM 4 C LIG 1 0.816 0.193 -0.183 0.00 0.00 +0.018 C ATOM 5 C LIG 1 -0.521 0.885 0.025 0.00 0.00 +0.081 C ATOM 6 N LIG 1 -1.307 0.923 -1.005 0.00 0.00 -0.250 NA ATOM 7 C LIG 1 -0.683 0.135 -1.946 0.00 0.00 +0.056 C ATOM 8 C LIG 1 -1.384 -0.092 -3.241 0.00 0.00 +0.052 C ATOM 9 C LIG 1 0.492 -0.369 -1.532 0.00 0.00 +0.002 C ATOM 10 C LIG 1 -0.848 1.399 1.369 0.00 0.00 +0.022 C ENDROOT BRANCH 2 11 ATOM 11 O LIG 1 0.725 -1.253 3.281 0.00 0.00 -0.471 OA ATOM 12 C LIG 1 1.532 -2.378 3.018 0.00 0.00 +0.253 C ENDBRANCH 2 11 BRANCH 9 13 ATOM 13 C LIG 1 1.451 -1.256 -2.244 0.00 0.00 +0.116 C BRANCH 13 14 ATOM 14 C LIG 1 1.178 -2.729 -2.055 0.00 0.00 +0.265 C ATOM 15 O LIG 1 0.261 -3.167 -1.367 0.00 0.00 -0.271 OA ATOM 16 N LIG 1 2.072 -3.524 -2.740 0.00 0.00 -0.087 N ATOM 17 H LIG 1 2.006 -4.536 -2.702 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 2.807 -3.091 -3.290 0.00 0.00 +0.000 HD ENDBRANCH 13 14 ENDBRANCH 9 13 TORSDOF 3 ENDMDL MODEL 6209 REMARK Name = DCSD006874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.487 -1.873 0.947 0.00 0.00 +0.023 A ATOM 2 C LIG 1 1.051 -3.112 0.722 0.00 0.00 +0.077 A ATOM 3 N LIG 1 1.213 -4.154 1.638 0.00 0.00 -0.173 N ATOM 4 H LIG 1 0.917 -4.101 2.606 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.823 -5.244 1.044 0.00 0.00 +0.308 C ATOM 6 O LIG 1 2.138 -6.329 1.481 0.00 0.00 -0.265 OA ATOM 7 C LIG 1 2.064 -4.824 -0.403 0.00 0.00 +0.252 C ATOM 8 O LIG 1 2.584 -5.521 -1.240 0.00 0.00 -0.282 OA ATOM 9 C LIG 1 1.549 -3.463 -0.529 0.00 0.00 +0.065 A ATOM 10 C LIG 1 1.512 -2.610 -1.610 0.00 0.00 +0.080 A ATOM 11 C LIG 1 0.943 -1.352 -1.399 0.00 0.00 +0.290 A ATOM 12 C LIG 1 0.436 -0.987 -0.135 0.00 0.00 +0.077 A ENDROOT BRANCH 11 13 ATOM 13 N LIG 1 0.874 -0.424 -2.474 0.00 0.00 +0.081 N ATOM 14 O LIG 1 1.328 -0.758 -3.594 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 0.362 0.703 -2.271 0.00 0.00 -0.576 OA ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 6210 REMARK Name = DCSD006875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.845 -1.095 -0.270 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.462 -2.345 -0.365 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -1.646 -3.450 -0.257 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -1.940 -4.869 -0.308 0.00 0.00 +0.157 C ATOM 5 N LIG 1 -3.079 -5.438 -0.474 0.00 0.00 -0.150 NA ATOM 6 C LIG 1 -0.634 -5.611 -0.127 0.00 0.00 +0.288 C ATOM 7 O LIG 1 -0.546 -6.819 -0.123 0.00 0.00 -0.266 OA ATOM 8 N LIG 1 0.318 -4.617 0.015 0.00 0.00 -0.174 N ATOM 9 H LIG 1 1.310 -4.767 0.154 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.271 -3.351 -0.061 0.00 0.00 +0.075 A ATOM 11 C LIG 1 0.353 -2.125 0.036 0.00 0.00 +0.017 A ATOM 12 C LIG 1 -0.452 -0.986 -0.071 0.00 0.00 +0.001 A ENDROOT BRANCH 5 13 ATOM 13 N LIG 1 -3.019 -6.790 -0.474 0.00 0.00 -0.059 N ATOM 14 H LIG 1 -2.131 -7.265 -0.350 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 -4.185 -7.520 -0.645 0.00 0.00 +0.380 C ATOM 16 O LIG 1 -5.304 -7.035 -0.801 0.00 0.00 -0.245 OA ATOM 17 N LIG 1 -3.952 -8.883 -0.621 0.00 0.00 -0.066 N ATOM 18 H LIG 1 -4.706 -9.552 -0.733 0.00 0.00 +0.000 HD ATOM 19 H LIG 1 -3.005 -9.221 -0.488 0.00 0.00 +0.000 HD ENDBRANCH 5 13 TORSDOF 1 ENDMDL MODEL 6211 REMARK Name = DCSD006876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.620 -2.472 1.044 0.00 0.00 +0.002 A ATOM 2 C LIG 1 1.486 -1.540 0.623 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.920 -0.291 0.102 0.00 0.00 +0.102 A ATOM 4 N LIG 1 1.522 0.755 -0.362 0.00 0.00 -0.191 NA ATOM 5 C LIG 1 0.559 1.669 -0.730 0.00 0.00 +0.350 C ATOM 6 O LIG 1 0.629 2.786 -1.210 0.00 0.00 -0.244 OA ATOM 7 N LIG 1 -0.837 1.016 -0.415 0.00 0.00 -0.279 N ATOM 8 C LIG 1 -0.560 -0.137 0.073 0.00 0.00 +0.082 A ATOM 9 C LIG 1 -1.433 -1.204 0.553 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -0.822 -2.306 1.010 0.00 0.00 +0.002 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -2.099 1.689 -0.676 0.00 0.00 +0.112 C BRANCH 11 12 ATOM 12 C LIG 1 -2.479 2.524 0.541 0.00 0.00 +0.042 C BRANCH 12 13 ATOM 13 C LIG 1 -3.815 3.241 0.379 0.00 0.00 +0.097 C ATOM 14 CL LIG 1 -5.159 2.101 0.139 0.00 0.00 -0.114 Cl ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 7 11 TORSDOF 3 ENDMDL MODEL 6212 REMARK Name = DCSD006877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.436 -0.987 -0.135 0.00 0.00 +0.008 A ATOM 2 C LIG 1 0.943 -1.352 -1.399 0.00 0.00 +0.080 A ATOM 3 C LIG 1 1.512 -2.610 -1.610 0.00 0.00 +0.011 A ATOM 4 C LIG 1 1.549 -3.463 -0.529 0.00 0.00 +0.059 A ATOM 5 C LIG 1 2.064 -4.824 -0.403 0.00 0.00 +0.252 C ATOM 6 O LIG 1 2.582 -5.522 -1.240 0.00 0.00 -0.282 OA ATOM 7 C LIG 1 1.823 -5.244 1.044 0.00 0.00 +0.308 C ATOM 8 O LIG 1 2.138 -6.330 1.481 0.00 0.00 -0.265 OA ATOM 9 N LIG 1 1.213 -4.154 1.638 0.00 0.00 -0.173 N ATOM 10 H LIG 1 0.922 -4.117 2.608 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 1.051 -3.112 0.722 0.00 0.00 +0.077 A ATOM 12 C LIG 1 0.487 -1.873 0.947 0.00 0.00 +0.017 A ENDROOT BRANCH 2 13 ATOM 13 C LIG 1 0.871 -0.390 -2.512 0.00 0.00 +0.388 C ATOM 14 O LIG 1 0.344 0.765 -2.299 0.00 0.00 -0.241 OA ATOM 15 O LIG 1 1.338 -0.736 -3.661 0.00 0.00 -0.241 OA ENDBRANCH 2 13 TORSDOF 1 ENDMDL MODEL 6213 REMARK Name = DCSD006878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.845 -1.095 -0.270 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.462 -2.345 -0.365 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -1.646 -3.450 -0.257 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -1.940 -4.869 -0.308 0.00 0.00 +0.175 C ATOM 5 N LIG 1 -3.079 -5.438 -0.474 0.00 0.00 -0.065 NA ATOM 6 C LIG 1 -0.634 -5.611 -0.127 0.00 0.00 +0.290 C ATOM 7 O LIG 1 -0.546 -6.819 -0.123 0.00 0.00 -0.266 OA ATOM 8 N LIG 1 0.318 -4.617 0.015 0.00 0.00 -0.174 N ATOM 9 H LIG 1 1.310 -4.767 0.154 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.271 -3.351 -0.061 0.00 0.00 +0.075 A ATOM 11 C LIG 1 0.353 -2.125 0.036 0.00 0.00 +0.017 A ATOM 12 C LIG 1 -0.452 -0.986 -0.071 0.00 0.00 +0.001 A ENDROOT BRANCH 5 13 ATOM 13 N LIG 1 -2.999 -6.786 -0.471 0.00 0.00 +0.057 N ATOM 14 H LIG 1 -2.112 -7.272 -0.348 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 -4.179 -7.508 -0.647 0.00 0.00 +0.560 C ATOM 16 N LIG 1 -4.179 -8.899 -0.655 0.00 0.00 +0.138 N ATOM 17 H LIG 1 -3.318 -9.427 -0.534 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 -5.041 -9.423 -0.783 0.00 0.00 +0.000 HD BRANCH 15 19 ATOM 19 N LIG 1 -5.378 -6.825 -0.816 0.00 0.00 +0.138 N ATOM 20 H LIG 1 -6.254 -7.324 -0.947 0.00 0.00 +0.000 HD ATOM 21 H LIG 1 -5.409 -5.808 -0.815 0.00 0.00 +0.000 HD ENDBRANCH 15 19 ENDBRANCH 13 15 ENDBRANCH 5 13 TORSDOF 3 ENDMDL MODEL 6214 REMARK Name = DCSD006880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.487 -1.873 0.947 0.00 0.00 +0.018 A ATOM 2 C LIG 1 1.051 -3.112 0.722 0.00 0.00 +0.077 A ATOM 3 N LIG 1 1.213 -4.154 1.638 0.00 0.00 -0.173 N ATOM 4 H LIG 1 0.917 -4.101 2.605 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 1.823 -5.244 1.044 0.00 0.00 +0.308 C ATOM 6 O LIG 1 2.137 -6.329 1.481 0.00 0.00 -0.265 OA ATOM 7 C LIG 1 2.064 -4.824 -0.403 0.00 0.00 +0.252 C ATOM 8 O LIG 1 2.584 -5.521 -1.240 0.00 0.00 -0.282 OA ATOM 9 C LIG 1 1.549 -3.463 -0.529 0.00 0.00 +0.060 A ATOM 10 C LIG 1 1.512 -2.610 -1.610 0.00 0.00 +0.016 A ATOM 11 C LIG 1 0.943 -1.352 -1.399 0.00 0.00 +0.058 A ATOM 12 CL LIG 1 0.858 -0.227 -2.703 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 0.436 -0.987 -0.135 0.00 0.00 +0.013 A ENDROOT TORSDOF 0 ENDMDL MODEL 6215 REMARK Name = DCSD006881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.030 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.064 A ATOM 3 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.215 NA ATOM 4 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.256 A ATOM 5 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.215 NA ATOM 6 C LIG 1 1.026 1.768 4.146 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.064 A ATOM 8 C LIG 1 0.106 -0.015 -0.394 0.00 0.00 +0.052 C ENDROOT BRANCH 4 9 ATOM 9 N LIG 1 -2.635 -1.172 3.329 0.00 0.00 -0.086 N ATOM 10 H LIG 1 -2.884 -1.066 4.291 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -3.208 -1.693 2.696 0.00 0.00 +0.000 HD ENDBRANCH 4 9 TORSDOF 1 ENDMDL MODEL 6216 REMARK Name = DCSD006882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.449 0.451 0.033 0.00 0.00 +0.277 C ATOM 2 O LIG 1 0.975 1.550 -0.126 0.00 0.00 -0.270 OA ATOM 3 N LIG 1 1.149 -0.695 0.334 0.00 0.00 -0.087 N ATOM 4 H LIG 1 2.158 -0.674 0.445 0.00 0.00 +0.000 HD ATOM 5 H LIG 1 0.651 -1.572 0.445 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -1.035 0.233 -0.096 0.00 0.00 +0.183 C ATOM 7 CL LIG 1 -1.521 0.691 -1.735 0.00 0.00 -0.103 Cl ENDBRANCH 1 6 TORSDOF 1 ENDMDL MODEL 6217 REMARK Name = DCSD006883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.527 0.855 0.065 0.00 0.00 +0.193 C ATOM 2 N LIG 1 -0.734 1.050 -0.182 0.00 0.00 -0.060 NA ATOM 3 C LIG 1 -1.256 -0.223 -0.200 0.00 0.00 +0.505 C ATOM 4 N LIG 1 -2.510 -0.445 -0.400 0.00 0.00 +0.133 NA ATOM 5 H LIG 1 -2.683 -1.455 -0.374 0.00 0.00 +0.000 HD ATOM 6 N LIG 1 -0.358 -1.244 0.009 0.00 0.00 -0.060 NA ATOM 7 C LIG 1 0.777 -0.624 0.142 0.00 0.00 +0.193 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 3.335 3.984 0.685 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.264 4.171 -0.189 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.342 3.144 -0.393 0.00 0.00 +0.003 A ATOM 11 C LIG 1 1.491 1.930 0.278 0.00 0.00 +0.037 A ATOM 12 C LIG 1 2.562 1.743 1.152 0.00 0.00 +0.003 A ATOM 13 C LIG 1 3.484 2.770 1.356 0.00 0.00 +0.000 A ENDBRANCH 1 11 BRANCH 7 14 ATOM 14 C LIG 1 2.062 -1.300 0.288 0.00 0.00 +0.037 A ATOM 15 C LIG 1 2.299 -2.120 1.391 0.00 0.00 +0.003 A ATOM 16 C LIG 1 3.527 -2.766 1.530 0.00 0.00 +0.000 A ATOM 17 C LIG 1 4.520 -2.591 0.565 0.00 0.00 +0.000 A ATOM 18 C LIG 1 4.284 -1.772 -0.538 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.055 -1.126 -0.677 0.00 0.00 +0.003 A ENDBRANCH 7 14 TORSDOF 2 ENDMDL MODEL 6218 REMARK Name = DCSD006884 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.809 0.506 0.301 0.00 0.00 +0.096 C ATOM 2 N LIG 1 0.053 1.325 -0.212 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 1.280 0.505 -0.358 0.00 0.00 +0.228 C ATOM 4 N LIG 1 1.005 -0.886 0.075 0.00 0.00 -0.242 NA ATOM 5 C LIG 1 -0.243 -0.864 0.421 0.00 0.00 +0.096 C ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.689 1.742 1.529 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -4.063 2.374 0.455 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.790 1.969 0.052 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -2.144 0.931 0.724 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -2.770 0.298 1.798 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -4.043 0.704 2.200 0.00 0.00 +0.000 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 1.829 0.554 -1.768 0.00 0.00 +0.023 A ATOM 13 C LIG 1 1.060 0.086 -2.832 0.00 0.00 +0.003 A ATOM 14 C LIG 1 1.565 0.132 -4.132 0.00 0.00 +0.042 A ATOM 15 C LIG 1 2.840 0.648 -4.366 0.00 0.00 +0.196 A ATOM 16 C LIG 1 3.609 1.116 -3.301 0.00 0.00 +0.042 A ATOM 17 C LIG 1 3.104 1.070 -2.002 0.00 0.00 +0.003 A BRANCH 15 18 ATOM 18 O LIG 1 3.333 0.694 -5.634 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 2.685 0.335 -6.260 0.00 0.00 +0.000 HD ENDBRANCH 15 18 ENDBRANCH 3 12 BRANCH 5 20 ATOM 20 C LIG 1 -0.970 -2.070 0.817 0.00 0.00 +0.019 A ATOM 21 C LIG 1 -0.573 -2.784 1.948 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.266 -3.934 2.325 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.357 -4.370 1.573 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -2.754 -3.656 0.442 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.061 -2.506 0.065 0.00 0.00 +0.002 A ENDBRANCH 5 20 TORSDOF 4 ENDMDL MODEL 6219 REMARK Name = DCSD006885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.809 0.506 0.301 0.00 0.00 +0.096 C ATOM 2 N LIG 1 0.053 1.325 -0.212 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 1.280 0.505 -0.358 0.00 0.00 +0.228 C ATOM 4 N LIG 1 1.005 -0.886 0.075 0.00 0.00 -0.242 NA ATOM 5 C LIG 1 -0.243 -0.864 0.421 0.00 0.00 +0.096 C ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.689 1.742 1.529 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -4.063 2.374 0.455 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.790 1.969 0.052 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -2.144 0.931 0.724 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -2.770 0.298 1.798 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -4.043 0.704 2.200 0.00 0.00 +0.000 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 C LIG 1 1.829 0.554 -1.768 0.00 0.00 +0.023 A ATOM 13 C LIG 1 1.059 0.085 -2.832 0.00 0.00 +0.001 A ATOM 14 C LIG 1 1.565 0.130 -4.131 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.839 0.645 -4.366 0.00 0.00 +0.089 A ATOM 16 C LIG 1 3.609 1.115 -3.302 0.00 0.00 +0.018 A ATOM 17 C LIG 1 3.104 1.070 -2.003 0.00 0.00 +0.001 A BRANCH 15 18 ATOM 18 N LIG 1 3.349 0.693 -5.680 0.00 0.00 -0.128 N ATOM 19 H LIG 1 2.769 0.397 -6.439 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 4.244 1.108 -5.842 0.00 0.00 +0.000 HD ENDBRANCH 15 18 ENDBRANCH 3 12 BRANCH 5 21 ATOM 21 C LIG 1 -0.970 -2.070 0.817 0.00 0.00 +0.019 A ATOM 22 C LIG 1 -0.573 -2.784 1.948 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.266 -3.934 2.325 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -2.357 -4.370 1.573 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.754 -3.656 0.442 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.061 -2.506 0.065 0.00 0.00 +0.002 A ENDBRANCH 5 21 TORSDOF 4 ENDMDL MODEL 6220 REMARK Name = DCSD006886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -12.845 -7.787 1.045 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -11.347 -8.050 0.861 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -10.524 -6.775 0.667 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -9.053 -7.102 0.398 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 -8.222 -5.828 0.236 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 -6.758 -6.153 -0.066 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 -5.920 -4.879 -0.195 0.00 0.00 +0.000 C BRANCH 7 8 ATOM 8 C LIG 1 -4.450 -5.208 -0.464 0.00 0.00 +0.000 C BRANCH 8 9 ATOM 9 C LIG 1 -3.568 -3.966 -0.625 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 -3.453 -3.068 0.611 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 -2.920 -3.748 1.875 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 -2.736 -2.834 3.091 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 -3.989 -2.079 3.548 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 -5.167 -3.002 3.871 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C LIG 1 -6.392 -2.252 4.403 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -7.575 -3.160 4.702 0.00 0.00 +0.000 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -13.223 -6.856 2.204 0.00 0.00 +0.022 C BRANCH 17 18 ATOM 18 C LIG 1 -12.750 -7.320 3.579 0.00 0.00 +0.097 C BRANCH 18 21 ATOM 19 C LIG 1 -12.232 -5.347 4.984 0.00 0.00 +0.325 C ATOM 20 O LIG 1 -11.143 -5.173 4.428 0.00 0.00 -0.251 OA ATOM 21 N LIG 1 -13.109 -6.402 4.625 0.00 0.00 -0.235 N ATOM 22 N LIG 1 -12.675 -4.526 6.017 0.00 0.00 -0.186 N ATOM 23 H LIG 1 -13.577 -4.714 6.439 0.00 0.00 +0.000 HD BRANCH 21 24 ATOM 24 C LIG 1 -14.403 -6.625 5.287 0.00 0.00 +0.281 C BRANCH 24 25 ATOM 25 O LIG 1 -15.220 -5.476 5.134 0.00 0.00 -0.196 OA ATOM 26 H LIG 1 -16.061 -5.666 5.584 0.00 0.00 +0.000 HD ENDBRANCH 24 25 ENDBRANCH 21 24 BRANCH 22 27 ATOM 27 C LIG 1 -11.894 -3.413 6.509 0.00 0.00 +0.152 C BRANCH 27 28 ATOM 28 C LIG 1 -10.993 -3.883 7.636 0.00 0.00 +0.205 C BRANCH 28 29 ATOM 29 O LIG 1 -11.792 -4.372 8.706 0.00 0.00 -0.218 OA ATOM 30 H LIG 1 -11.180 -4.661 9.403 0.00 0.00 +0.000 HD ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 22 27 ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 22 ENDMDL MODEL 6221 REMARK Name = DCSD006887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 3.973 -2.192 -0.049 0.00 0.00 -0.454 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.066 -1.216 1.932 0.00 0.00 +0.041 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.145 A ATOM 4 C LIG 1 1.698 -1.469 -0.043 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.621 -0.893 0.629 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.766 -0.478 1.953 0.00 0.00 +0.139 A ATOM 7 C LIG 1 1.989 -0.640 2.604 0.00 0.00 +0.040 A BRANCH 6 8 ATOM 8 O LIG 1 -0.286 0.084 2.609 0.00 0.00 -0.475 OA BRANCH 8 9 ATOM 9 C LIG 1 0.018 1.043 3.622 0.00 0.00 +0.207 C BRANCH 9 10 ATOM 10 C LIG 1 -1.129 2.041 3.709 0.00 0.00 +0.065 C BRANCH 10 11 ATOM 11 C LIG 1 -0.909 3.134 4.747 0.00 0.00 +0.099 C ATOM 12 CL LIG 1 -0.739 2.469 6.388 0.00 0.00 -0.114 Cl ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 13 ATOM 13 C LIG 1 5.209 -1.581 0.076 0.00 0.00 +0.145 A ATOM 14 C LIG 1 6.346 -2.352 0.318 0.00 0.00 +0.041 A ATOM 15 C LIG 1 7.592 -1.737 0.446 0.00 0.00 +0.040 A ATOM 16 C LIG 1 7.700 -0.351 0.331 0.00 0.00 +0.139 A ATOM 17 C LIG 1 6.563 0.420 0.089 0.00 0.00 +0.040 A ATOM 18 C LIG 1 5.318 -0.195 -0.039 0.00 0.00 +0.041 A BRANCH 16 19 ATOM 19 O LIG 1 8.916 0.249 0.456 0.00 0.00 -0.475 OA BRANCH 19 20 ATOM 20 C LIG 1 8.934 1.576 0.978 0.00 0.00 +0.207 C BRANCH 20 21 ATOM 21 C LIG 1 10.253 1.796 1.708 0.00 0.00 +0.065 C BRANCH 21 22 ATOM 22 C LIG 1 10.382 3.179 2.332 0.00 0.00 +0.099 C ATOM 23 CL LIG 1 10.300 4.471 1.113 0.00 0.00 -0.114 Cl ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 1 13 TORSDOF 10 ENDMDL MODEL 6222 REMARK Name = DCSD006888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.019 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.002 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ENDROOT BRANCH 1 8 ATOM 7 N LIG 1 5.039 -2.798 0.520 0.00 0.00 -0.261 NA ATOM 8 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.094 C BRANCH 7 9 ATOM 9 C LIG 1 6.059 -3.330 -0.379 0.00 0.00 +0.189 C BRANCH 9 13 ATOM 10 C LIG 1 9.011 -4.823 1.328 0.00 0.00 +0.043 A ATOM 11 C LIG 1 7.915 -5.542 1.744 0.00 0.00 +0.179 A ATOM 12 O LIG 1 6.782 -5.063 1.167 0.00 0.00 -0.453 OA ATOM 13 C LIG 1 7.159 -4.027 0.373 0.00 0.00 +0.147 A ATOM 14 C LIG 1 8.520 -3.839 0.438 0.00 0.00 +0.038 A ENDBRANCH 9 13 ENDBRANCH 7 9 ENDBRANCH 1 8 BRANCH 4 15 ATOM 15 C LIG 1 -0.360 0.115 2.657 0.00 0.00 +0.094 C ATOM 16 N LIG 1 -0.456 0.129 3.953 0.00 0.00 -0.261 NA BRANCH 16 17 ATOM 17 C LIG 1 -1.666 0.781 4.446 0.00 0.00 +0.189 C BRANCH 17 18 ATOM 18 C LIG 1 -1.706 0.822 5.948 0.00 0.00 +0.147 A ATOM 19 O LIG 1 -0.667 1.447 6.562 0.00 0.00 -0.453 OA ATOM 20 C LIG 1 -0.901 1.369 7.898 0.00 0.00 +0.179 A ATOM 21 C LIG 1 -2.078 0.702 8.145 0.00 0.00 +0.043 A ATOM 22 C LIG 1 -2.601 0.346 6.878 0.00 0.00 +0.038 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 15 TORSDOF 6 ENDMDL MODEL 6223 REMARK Name = DCSD006890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.766 2.001 1.032 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.264 1.134 0.136 0.00 0.00 +0.001 A ATOM 3 C LIG 1 0.468 0.011 -0.245 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -0.875 -0.215 0.317 0.00 0.00 +0.081 A ATOM 5 N LIG 1 -1.527 -1.263 -0.087 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -0.593 -1.898 -1.050 0.00 0.00 +0.095 C ATOM 7 C LIG 1 -1.354 0.786 1.299 0.00 0.00 +0.019 A ATOM 8 C LIG 1 0.622 -1.021 -1.073 0.00 0.00 -0.002 C ATOM 9 C LIG 1 -0.553 1.818 1.612 0.00 0.00 +0.002 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 1.782 -1.354 -1.940 0.00 0.00 +0.029 C BRANCH 10 11 ATOM 11 C LIG 1 2.361 -2.726 -1.589 0.00 0.00 +0.017 C BRANCH 11 12 ATOM 12 C LIG 1 2.882 -2.821 -0.156 0.00 0.00 +0.114 C BRANCH 12 13 ATOM 13 C LIG 1 3.979 -1.826 0.236 0.00 0.00 +0.365 C ATOM 14 O LIG 1 3.978 -1.505 1.460 0.00 0.00 -0.246 OA ATOM 15 O LIG 1 4.756 -1.457 -0.687 0.00 0.00 -0.246 OA ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 10 TORSDOF 4 ENDMDL MODEL 6224 REMARK Name = DCSD006891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.023 0.384 1.300 0.00 0.00 +0.241 C ATOM 2 O LIG 1 -0.299 -1.008 1.053 0.00 0.00 -0.331 OA ATOM 3 C LIG 1 -0.123 -1.270 -0.348 0.00 0.00 +0.180 C ATOM 4 C LIG 1 -0.239 0.079 -1.034 0.00 0.00 +0.216 C ATOM 5 C LIG 1 0.434 0.985 -0.025 0.00 0.00 +0.234 C ENDROOT BRANCH 1 10 ATOM 6 C LIG 1 3.694 -2.047 2.516 0.00 0.00 +0.202 A ATOM 7 N LIG 1 2.499 -1.470 1.966 0.00 0.00 -0.205 N ATOM 8 H LIG 1 1.987 -1.899 1.203 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 2.056 -0.338 2.477 0.00 0.00 +0.169 A ATOM 10 N LIG 1 1.052 0.490 2.282 0.00 0.00 -0.269 N ATOM 11 C LIG 1 1.187 1.553 3.224 0.00 0.00 +0.182 A ATOM 12 N LIG 1 2.220 1.436 3.997 0.00 0.00 -0.219 NA ATOM 13 C LIG 1 2.833 0.260 3.593 0.00 0.00 +0.152 A ATOM 14 C LIG 1 3.950 -0.339 4.060 0.00 0.00 +0.192 A ATOM 15 N LIG 1 4.383 -1.538 3.490 0.00 0.00 -0.204 NA BRANCH 14 16 ATOM 16 N LIG 1 4.643 0.245 5.095 0.00 0.00 -0.105 N ATOM 17 H LIG 1 5.460 -0.210 5.423 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 4.296 1.096 5.467 0.00 0.00 +0.000 HD ENDBRANCH 14 16 ENDBRANCH 1 10 BRANCH 4 19 ATOM 19 O LIG 1 0.442 0.104 -2.274 0.00 0.00 -0.217 OA ATOM 20 H LIG 1 1.350 -0.202 -2.108 0.00 0.00 +0.000 HD ENDBRANCH 4 19 BRANCH 5 21 ATOM 21 O LIG 1 -0.012 2.322 -0.169 0.00 0.00 -0.215 OA ATOM 22 H LIG 1 -0.973 2.319 -0.023 0.00 0.00 +0.000 HD ENDBRANCH 5 21 BRANCH 3 23 ATOM 23 C LIG 1 -1.160 -2.277 -0.813 0.00 0.00 +0.186 C BRANCH 23 24 ATOM 24 O LIG 1 -0.956 -3.498 -0.120 0.00 0.00 -0.268 OA BRANCH 24 25 ATOM 25 P LIG 1 -1.958 -4.771 -0.442 0.00 0.00 +0.533 P ATOM 26 O LIG 1 -3.351 -4.269 -0.076 0.00 0.00 -0.222 OA ATOM 27 O LIG 1 -1.760 -5.053 -1.929 0.00 0.00 -0.115 OA ATOM 28 O LIG 1 -1.437 -5.876 0.473 0.00 0.00 -0.115 OA ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 7 ENDMDL MODEL 6225 REMARK Name = DCSD006892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.603 1.175 -5.194 0.00 0.00 +0.008 A ATOM 2 C LIG 1 -2.856 0.926 -6.345 0.00 0.00 +0.080 A ATOM 3 C LIG 1 -1.644 0.242 -6.255 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -1.179 -0.193 -5.014 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -1.926 0.057 -3.863 0.00 0.00 +0.077 A ATOM 6 C LIG 1 -3.138 0.741 -3.953 0.00 0.00 +0.017 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -1.463 -0.374 -2.630 0.00 0.00 -0.159 N ATOM 8 N LIG 1 -1.743 0.275 -1.448 0.00 0.00 -0.180 NA ATOM 9 C LIG 1 -1.159 -0.391 -0.503 0.00 0.00 +0.064 C ATOM 10 C LIG 1 -1.212 -0.020 0.937 0.00 0.00 +0.049 C ATOM 11 C LIG 1 -0.411 -1.589 -0.985 0.00 0.00 +0.130 C ATOM 12 C LIG 1 -0.664 -1.516 -2.463 0.00 0.00 +0.254 C ATOM 13 O LIG 1 -0.249 -2.297 -3.303 0.00 0.00 -0.272 OA ENDBRANCH 5 7 BRANCH 2 14 ATOM 14 C LIG 1 -3.346 1.385 -7.655 0.00 0.00 +0.388 C ATOM 15 O LIG 1 -4.468 2.015 -7.711 0.00 0.00 -0.241 OA ATOM 16 O LIG 1 -2.637 1.142 -8.702 0.00 0.00 -0.241 OA ENDBRANCH 2 14 TORSDOF 2 ENDMDL MODEL 6226 REMARK Name = DCSD006893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.392 -1.444 2.003 0.00 0.00 -0.182 N ATOM 2 H LIG 1 4.377 -1.516 1.997 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 6.139 -2.592 2.298 0.00 0.00 +0.345 C ATOM 4 O LIG 1 7.368 -2.600 2.329 0.00 0.00 -0.249 OA ATOM 5 N LIG 1 5.293 -3.677 2.540 0.00 0.00 -0.142 N ATOM 6 H LIG 1 4.294 -3.496 2.472 0.00 0.00 +0.000 HD ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 5.655 -5.004 2.869 0.00 0.00 +0.159 A ATOM 8 N LIG 1 4.806 -6.066 3.103 0.00 0.00 -0.214 N ATOM 9 N LIG 1 5.686 -7.183 3.394 0.00 0.00 -0.168 N ATOM 10 H LIG 1 5.319 -8.102 3.607 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 7.012 -6.796 3.334 0.00 0.00 +0.081 A ATOM 12 C LIG 1 7.026 -5.433 3.006 0.00 0.00 +0.053 A BRANCH 8 13 ATOM 13 C LIG 1 3.376 -6.116 3.080 0.00 0.00 +0.084 A ATOM 14 C LIG 1 2.726 -7.298 2.726 0.00 0.00 +0.022 A ATOM 15 C LIG 1 1.332 -7.347 2.702 0.00 0.00 +0.038 A ATOM 16 C LIG 1 0.589 -6.214 3.032 0.00 0.00 +0.139 A ATOM 17 C LIG 1 1.238 -5.032 3.386 0.00 0.00 +0.038 A ATOM 18 C LIG 1 2.632 -4.983 3.410 0.00 0.00 +0.022 A BRANCH 16 19 ATOM 19 O LIG 1 -0.771 -6.262 3.008 0.00 0.00 -0.473 OA BRANCH 19 20 ATOM 20 C LIG 1 -1.467 -5.410 3.918 0.00 0.00 +0.241 C BRANCH 20 21 ATOM 21 C LIG 1 -2.793 -6.051 4.279 0.00 0.00 +0.229 C BRANCH 21 22 ATOM 22 O LIG 1 -3.570 -6.208 3.099 0.00 0.00 -0.216 OA ATOM 23 H LIG 1 -4.407 -6.619 3.368 0.00 0.00 +0.000 HD ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 8 13 BRANCH 11 24 ATOM 24 C LIG 1 8.109 -7.744 3.589 0.00 0.00 +0.037 C ATOM 25 C LIG 1 7.682 -9.219 3.933 0.00 0.00 +0.006 C ATOM 26 C LIG 1 9.061 -7.884 2.352 0.00 0.00 +0.006 C ATOM 27 C LIG 1 8.999 -7.296 4.799 0.00 0.00 +0.006 C ENDBRANCH 11 24 ENDBRANCH 5 7 BRANCH 1 28 ATOM 28 C LIG 1 5.989 -0.167 1.710 0.00 0.00 +0.144 C BRANCH 28 30 ATOM 29 C LIG 1 5.213 1.280 3.633 0.00 0.00 +0.027 A ATOM 30 C LIG 1 6.242 0.636 2.946 0.00 0.00 +0.005 A ATOM 31 C LIG 1 7.555 0.730 3.407 0.00 0.00 -0.002 A ATOM 32 C LIG 1 7.839 1.468 4.556 0.00 0.00 -0.000 A ATOM 33 C LIG 1 6.810 2.112 5.244 0.00 0.00 +0.001 A ATOM 34 C LIG 1 5.497 2.018 4.782 0.00 0.00 +0.006 A BRANCH 29 35 ATOM 35 S LIG 1 3.518 1.189 3.083 0.00 0.00 -0.086 S BRANCH 35 42 ATOM 36 C LIG 1 0.141 0.826 7.277 0.00 0.00 +0.173 A ATOM 37 N LIG 1 1.194 0.500 6.226 0.00 0.00 -0.272 N ATOM 38 C LIG 1 1.666 -0.856 6.760 0.00 0.00 +0.170 A ATOM 39 N LIG 1 1.038 -1.190 7.838 0.00 0.00 -0.128 NA ATOM 40 C LIG 1 2.721 -1.516 5.981 0.00 0.00 +0.040 A ATOM 41 C LIG 1 3.213 -0.873 4.905 0.00 0.00 +0.011 A ATOM 42 C LIG 1 2.765 0.454 4.466 0.00 0.00 +0.047 A ATOM 43 C LIG 1 1.783 1.101 5.127 0.00 0.00 +0.089 A ATOM 44 N LIG 1 0.078 -0.119 8.175 0.00 0.00 -0.128 NA BRANCH 36 47 ATOM 45 C LIG 1 -2.264 3.463 6.147 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -1.493 2.301 6.178 0.00 0.00 +0.006 A ATOM 47 C LIG 1 -0.657 2.047 7.265 0.00 0.00 +0.070 A ATOM 48 C LIG 1 -0.592 2.955 8.322 0.00 0.00 +0.142 A ATOM 49 C LIG 1 -1.364 4.117 8.291 0.00 0.00 +0.037 A ATOM 50 C LIG 1 -2.200 4.371 7.204 0.00 0.00 +0.003 A BRANCH 48 51 ATOM 51 O LIG 1 0.217 2.724 9.394 0.00 0.00 -0.471 OA ATOM 52 C LIG 1 1.550 3.226 9.320 0.00 0.00 +0.253 C ENDBRANCH 48 51 ENDBRANCH 36 47 ENDBRANCH 35 42 ENDBRANCH 29 35 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 13 ENDMDL MODEL 6227 REMARK Name = DCSD006894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.999 -1.438 1.753 0.00 0.00 +0.000 N ATOM 2 H LIG 1 4.706 -0.796 1.379 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 4.478 -2.430 2.642 0.00 0.00 +0.000 C ATOM 4 O LIG 1 3.779 -3.279 3.184 0.00 0.00 +0.000 OA ATOM 5 N LIG 1 5.866 -2.294 2.808 0.00 0.00 +0.000 N ATOM 6 H LIG 1 6.312 -1.540 2.293 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 0.353 -1.818 1.338 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.085 -0.773 0.448 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -1.293 -0.534 -0.015 0.00 0.00 +0.000 C ATOM 10 O LIG 1 -2.236 -1.220 0.349 0.00 0.00 +0.000 OA ATOM 11 C LIG 1 -1.553 0.600 -0.975 0.00 0.00 +0.000 C ATOM 12 N LIG 1 -2.776 0.767 -1.352 0.00 0.00 +0.000 NA ATOM 13 C LIG 1 -0.394 1.419 -1.401 0.00 0.00 +0.000 C ATOM 14 C LIG 1 0.837 1.155 -0.947 0.00 0.00 +0.000 C ATOM 15 C LIG 1 1.112 0.058 -0.015 0.00 0.00 +0.000 A ATOM 16 C LIG 1 2.420 -0.174 0.429 0.00 0.00 +0.000 A ATOM 17 C LIG 1 2.691 -1.217 1.317 0.00 0.00 +0.000 A ATOM 18 C LIG 1 1.660 -2.037 1.770 0.00 0.00 +0.000 A BRANCH 13 19 ATOM 19 S LIG 1 -0.569 2.738 -2.492 0.00 0.00 +0.000 S ATOM 20 O LIG 1 -1.117 2.142 -3.718 0.00 0.00 +0.000 OA ATOM 21 O LIG 1 -1.494 3.666 -1.825 0.00 0.00 +0.000 OA ATOM 22 O LIG 1 0.789 3.277 -2.654 0.00 0.00 -1.000 OA ENDBRANCH 13 19 BRANCH 12 23 ATOM 23 N LIG 1 -2.935 1.795 -2.207 0.00 0.00 +0.000 N ATOM 24 H LIG 1 -2.457 1.810 -3.101 0.00 0.00 +0.000 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.771 2.875 -1.884 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.447 2.892 -0.664 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.279 3.965 -0.342 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -5.434 5.021 -1.241 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -4.758 5.003 -2.461 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.927 3.930 -2.783 0.00 0.00 +0.000 A BRANCH 28 31 ATOM 31 C LIG 1 -6.311 6.153 -0.902 0.00 0.00 +0.000 C ATOM 32 O LIG 1 -6.437 7.114 -1.749 0.00 0.00 -0.500 OA ATOM 33 O LIG 1 -6.924 6.144 0.231 0.00 0.00 -0.500 OA ENDBRANCH 28 31 ENDBRANCH 23 25 ENDBRANCH 12 23 ENDBRANCH 1 17 BRANCH 5 34 ATOM 34 C LIG 1 6.728 -3.081 3.608 0.00 0.00 +0.000 A ATOM 35 C LIG 1 8.095 -2.794 3.649 0.00 0.00 +0.000 A ATOM 36 C LIG 1 8.959 -3.565 4.437 0.00 0.00 +0.000 A ATOM 37 C LIG 1 10.391 -3.256 4.473 0.00 0.00 +0.000 C ATOM 38 C LIG 1 11.258 -3.961 5.210 0.00 0.00 +0.000 C ATOM 39 C LIG 1 10.801 -5.104 6.034 0.00 0.00 +0.000 C ATOM 40 N LIG 1 11.551 -5.847 6.778 0.00 0.00 +0.000 NA ATOM 41 C LIG 1 9.332 -5.441 6.011 0.00 0.00 +0.000 C ATOM 42 O LIG 1 8.935 -6.381 6.683 0.00 0.00 +0.000 OA ATOM 43 C LIG 1 8.428 -4.626 5.180 0.00 0.00 +0.000 A ATOM 44 C LIG 1 7.060 -4.916 5.142 0.00 0.00 +0.000 A ATOM 45 C LIG 1 6.213 -4.140 4.353 0.00 0.00 +0.000 A BRANCH 38 46 ATOM 46 S LIG 1 12.911 -3.486 5.156 0.00 0.00 +0.000 S ATOM 47 O LIG 1 13.054 -2.504 6.240 0.00 0.00 +0.000 OA ATOM 48 O LIG 1 13.673 -4.723 5.379 0.00 0.00 +0.000 OA ATOM 49 O LIG 1 13.096 -2.914 3.815 0.00 0.00 -1.000 OA ENDBRANCH 38 46 BRANCH 40 50 ATOM 50 N LIG 1 10.872 -6.817 7.419 0.00 0.00 +0.000 N ATOM 51 H LIG 1 10.356 -7.522 6.905 0.00 0.00 +0.000 HD BRANCH 50 52 ATOM 52 C LIG 1 10.863 -6.879 8.822 0.00 0.00 +0.000 A ATOM 53 C LIG 1 10.161 -7.884 9.487 0.00 0.00 +0.000 A ATOM 54 C LIG 1 9.400 -8.925 8.732 0.00 0.00 +0.000 C ATOM 55 C LIG 1 10.162 -7.930 10.881 0.00 0.00 +0.000 A ATOM 56 C LIG 1 10.864 -6.970 11.610 0.00 0.00 +0.000 A ATOM 57 C LIG 1 11.566 -5.965 10.945 0.00 0.00 +0.000 A ATOM 58 C LIG 1 11.565 -5.919 9.550 0.00 0.00 +0.000 A BRANCH 56 59 ATOM 59 S LIG 1 10.865 -7.026 13.355 0.00 0.00 +0.000 S ATOM 60 O LIG 1 12.167 -6.450 13.726 0.00 0.00 +0.000 OA ATOM 61 O LIG 1 10.728 -8.448 13.711 0.00 0.00 +0.000 OA ATOM 62 O LIG 1 9.703 -6.208 13.733 0.00 0.00 -1.000 OA ENDBRANCH 56 59 ENDBRANCH 50 52 ENDBRANCH 40 50 ENDBRANCH 5 34 TORSDOF 10 ENDMDL MODEL 6228 REMARK Name = DCSD006895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -7.064 -2.659 -5.050 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -6.929 -3.402 -3.877 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -5.794 -3.248 -3.080 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -4.795 -2.350 -3.456 0.00 0.00 +0.072 A ATOM 5 C LIG 1 -4.930 -1.607 -4.629 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -6.065 -1.761 -5.426 0.00 0.00 +0.001 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -5.677 -4.046 -1.845 0.00 0.00 +0.389 C ATOM 8 O LIG 1 -6.146 -3.560 -0.750 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 -5.110 -5.199 -1.908 0.00 0.00 -0.240 OA ENDBRANCH 3 7 BRANCH 4 10 ATOM 10 N LIG 1 -3.658 -2.182 -2.677 0.00 0.00 -0.236 N ATOM 11 H LIG 1 -3.580 -2.735 -1.827 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 -2.589 -1.276 -3.002 0.00 0.00 +0.131 C BRANCH 12 13 ATOM 13 C LIG 1 -1.428 -1.325 -2.003 0.00 0.00 +0.113 C BRANCH 13 14 ATOM 14 N LIG 1 -0.440 -0.321 -2.328 0.00 0.00 -0.131 NA ATOM 15 H LIG 1 -0.746 0.548 -2.729 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 0.490 -0.422 -1.965 0.00 0.00 +0.000 HD ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 -0.798 -2.723 -1.915 0.00 0.00 +0.021 C ATOM 18 C LIG 1 -0.221 -3.191 -3.245 0.00 0.00 +0.002 C ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 4 10 TORSDOF 6 ENDMDL MODEL 6229 REMARK Name = DCSD006896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.752 2.273 -0.154 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.009 1.502 0.739 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -0.184 0.174 0.410 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -0.895 -0.886 1.099 0.00 0.00 +0.082 C ATOM 5 N LIG 1 -1.518 -0.767 2.218 0.00 0.00 -0.248 NA ATOM 6 C LIG 1 -0.778 -2.159 0.290 0.00 0.00 +0.158 C ATOM 7 N LIG 1 -0.026 -1.750 -0.885 0.00 0.00 -0.231 N ATOM 8 H LIG 1 0.398 -2.384 -1.546 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.331 -0.414 -0.743 0.00 0.00 +0.067 A ATOM 10 C LIG 1 1.054 0.357 -1.636 0.00 0.00 +0.016 A ATOM 11 C LIG 1 1.269 1.707 -1.333 0.00 0.00 +0.001 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -2.139 -1.933 2.701 0.00 0.00 +0.081 A ATOM 13 C LIG 1 -3.458 -2.219 2.347 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -4.074 -3.376 2.826 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -3.371 -4.246 3.659 0.00 0.00 +0.139 A ATOM 16 C LIG 1 -2.053 -3.960 4.013 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.437 -2.804 3.534 0.00 0.00 +0.022 A BRANCH 15 18 ATOM 18 O LIG 1 -3.972 -5.374 4.126 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 -3.196 -6.220 4.974 0.00 0.00 +0.253 C ENDBRANCH 15 18 ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 6230 REMARK Name = DCSD006897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 2.098 -0.453 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.581 3.242 -0.804 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -1.975 3.188 -0.977 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.668 1.972 -0.797 0.00 0.00 +0.081 A ATOM 5 N LIG 1 -4.003 1.886 -0.955 0.00 0.00 -0.246 NA ATOM 6 C LIG 1 -4.680 3.006 -1.296 0.00 0.00 +0.098 A ATOM 7 C LIG 1 -6.157 2.847 -1.455 0.00 0.00 +0.056 C ATOM 8 C LIG 1 -4.090 4.238 -1.494 0.00 0.00 +0.215 A ATOM 9 C LIG 1 -1.932 0.844 -0.446 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -2.715 4.324 -1.330 0.00 0.00 +0.121 A ATOM 11 C LIG 1 -0.547 0.898 -0.274 0.00 0.00 +0.002 A ENDROOT BRANCH 10 12 ATOM 12 C LIG 1 -2.063 5.636 -1.537 0.00 0.00 +0.391 C ATOM 13 O LIG 1 -1.648 5.934 -2.715 0.00 0.00 -0.240 OA ATOM 14 O LIG 1 -1.939 6.423 -0.530 0.00 0.00 -0.240 OA ENDBRANCH 10 12 BRANCH 8 15 ATOM 15 O LIG 1 -4.832 5.323 -1.837 0.00 0.00 -0.285 OA ATOM 16 H LIG 1 -4.263 6.104 -1.938 0.00 0.00 +0.000 HD ENDBRANCH 8 15 TORSDOF 2 ENDMDL MODEL 6231 REMARK Name = DCSD006898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.315 0.090 2.627 0.00 0.00 -0.142 N ATOM 2 H LIG 1 -0.081 0.619 3.474 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.668 0.041 2.301 0.00 0.00 +0.425 C ATOM 4 O LIG 1 -2.178 -0.527 1.343 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 1.624 -1.797 0.118 0.00 0.00 +0.002 A ATOM 6 C LIG 1 2.920 -1.633 0.608 0.00 0.00 +0.011 A ATOM 7 C LIG 1 3.138 -0.894 1.770 0.00 0.00 +0.059 A ATOM 8 CL LIG 1 4.737 -0.690 2.374 0.00 0.00 -0.082 Cl ATOM 9 C LIG 1 2.060 -0.319 2.444 0.00 0.00 +0.028 A ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.077 A ATOM 11 C LIG 1 0.546 -1.223 0.792 0.00 0.00 +0.017 A ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 O LIG 1 -2.385 0.743 3.234 0.00 0.00 -0.432 OA BRANCH 12 13 ATOM 13 C LIG 1 -3.802 0.787 3.036 0.00 0.00 +0.228 C BRANCH 13 14 ATOM 14 C LIG 1 -4.450 1.596 4.144 0.00 0.00 +0.142 C ATOM 15 CL LIG 1 -3.844 3.272 4.142 0.00 0.00 -0.110 Cl ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 3 12 TORSDOF 4 ENDMDL MODEL 6232 REMARK Name = DCSD006899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.019 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.002 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.019 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.099 C ATOM 8 N LIG 1 5.044 -2.797 0.524 0.00 0.00 -0.244 NA BRANCH 8 9 ATOM 9 C LIG 1 6.062 -3.333 -0.283 0.00 0.00 +0.081 A ATOM 10 C LIG 1 5.984 -4.657 -0.716 0.00 0.00 +0.020 A ATOM 11 C LIG 1 6.994 -5.190 -1.517 0.00 0.00 +0.013 A ATOM 12 C LIG 1 8.082 -4.398 -1.885 0.00 0.00 +0.058 A ATOM 13 CL LIG 1 9.328 -5.055 -2.874 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 8.160 -3.074 -1.453 0.00 0.00 +0.013 A ATOM 15 C LIG 1 7.150 -2.542 -0.652 0.00 0.00 +0.020 A ENDBRANCH 8 9 ENDBRANCH 2 7 BRANCH 5 16 ATOM 16 C LIG 1 -0.360 0.115 2.657 0.00 0.00 +0.099 C ATOM 17 N LIG 1 -0.457 0.125 3.958 0.00 0.00 -0.244 NA BRANCH 17 18 ATOM 18 C LIG 1 -1.598 0.741 4.501 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -1.578 2.102 4.805 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -2.710 2.713 5.343 0.00 0.00 +0.013 A ATOM 21 C LIG 1 -3.863 1.963 5.577 0.00 0.00 +0.058 A ATOM 22 CL LIG 1 -5.260 2.717 6.240 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 -3.883 0.602 5.272 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -2.750 -0.009 4.734 0.00 0.00 +0.020 A ENDBRANCH 17 18 ENDBRANCH 5 16 TORSDOF 4 ENDMDL MODEL 6233 REMARK Name = DCSD006900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.703 -3.122 -2.231 0.00 0.00 +0.151 A ATOM 2 C LIG 1 4.518 -3.312 -3.601 0.00 0.00 +0.080 A ATOM 3 I LIG 1 2.769 -2.552 -4.526 0.00 0.00 -0.038 I ATOM 4 C LIG 1 5.479 -3.995 -4.346 0.00 0.00 +0.087 A ATOM 5 C LIG 1 6.625 -4.488 -3.722 0.00 0.00 +0.046 A ATOM 6 I LIG 1 8.120 -5.533 -4.764 0.00 0.00 -0.041 I ATOM 7 C LIG 1 6.810 -4.299 -2.353 0.00 0.00 +0.016 A ATOM 8 C LIG 1 5.849 -3.616 -1.607 0.00 0.00 +0.065 A ATOM 9 I LIG 1 6.182 -3.366 0.444 0.00 0.00 -0.039 I ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 5.298 -4.191 -5.722 0.00 0.00 -0.178 N ATOM 11 H LIG 1 5.674 -3.460 -6.333 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 4.667 -5.261 -6.362 0.00 0.00 +0.246 C ATOM 13 O LIG 1 4.143 -6.240 -5.842 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 4.681 -5.097 -7.861 0.00 0.00 +0.097 C ENDBRANCH 4 10 BRANCH 1 15 ATOM 15 O LIG 1 3.766 -2.454 -1.494 0.00 0.00 -0.462 OA BRANCH 15 16 ATOM 16 C LIG 1 2.725 -3.249 -0.916 0.00 0.00 +0.290 C BRANCH 16 18 ATOM 17 C LIG 1 3.106 -1.913 1.162 0.00 0.00 +0.000 A ATOM 18 C LIG 1 2.703 -3.109 0.568 0.00 0.00 +0.028 A ATOM 19 C LIG 1 2.276 -4.173 1.363 0.00 0.00 +0.000 A ATOM 20 C LIG 1 2.252 -4.041 2.751 0.00 0.00 +0.006 A ATOM 21 C LIG 1 2.655 -2.845 3.345 0.00 0.00 +0.030 A ATOM 22 I LIG 1 2.618 -2.647 5.413 0.00 0.00 -0.043 I ATOM 23 C LIG 1 3.082 -1.781 2.550 0.00 0.00 +0.006 A ENDBRANCH 16 18 BRANCH 16 24 ATOM 24 C LIG 1 1.377 -2.805 -1.501 0.00 0.00 +0.408 C ATOM 25 O LIG 1 0.787 -3.687 -2.189 0.00 0.00 -0.241 OA ATOM 26 O LIG 1 1.010 -1.627 -1.228 0.00 0.00 -0.241 OA ENDBRANCH 16 24 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 5 ENDMDL MODEL 6234 REMARK Name = DCSD006902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.288 -0.749 2.364 0.00 0.00 +0.194 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.360 -0.614 3.895 0.00 0.00 +0.382 C ATOM 3 OXT LIG 1 -1.711 0.532 4.302 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -1.073 -1.644 4.565 0.00 0.00 -0.244 OA ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 N LIG 1 -2.279 -1.696 1.904 0.00 0.00 -0.121 NA ATOM 6 H1 LIG 1 -3.146 -1.769 2.405 0.00 0.00 +0.000 HD ATOM 7 H2 LIG 1 -2.171 -2.106 0.994 0.00 0.00 +0.000 HD ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.108 -1.123 1.855 0.00 0.00 +0.031 C ATOM 9 C LIG 1 1.170 -0.103 2.248 0.00 0.00 +0.002 C ENDBRANCH 1 8 TORSDOF 3 ENDMDL MODEL 6235 REMARK Name = DCSD006903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.083 1.603 0.276 0.00 0.00 +0.015 A ATOM 2 C LIG 1 6.430 1.931 0.129 0.00 0.00 +0.058 A ATOM 3 I LIG 1 7.760 0.507 -0.600 0.00 0.00 -0.040 I ATOM 4 C LIG 1 6.878 3.207 0.472 0.00 0.00 +0.148 A ATOM 5 F LIG 1 8.169 3.547 0.341 0.00 0.00 -0.204 F ATOM 6 C LIG 1 5.979 4.154 0.962 0.00 0.00 +0.060 A ATOM 7 C LIG 1 4.631 3.825 1.109 0.00 0.00 +0.147 A ATOM 8 F LIG 1 3.776 4.743 1.581 0.00 0.00 -0.204 F ATOM 9 C LIG 1 4.183 2.549 0.766 0.00 0.00 +0.083 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 2.749 2.195 0.921 0.00 0.00 +0.267 C ATOM 11 O LIG 1 2.255 1.352 0.177 0.00 0.00 -0.268 OA ATOM 12 N LIG 1 2.071 2.849 1.939 0.00 0.00 -0.203 N ATOM 13 H LIG 1 2.564 3.489 2.555 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 0.680 2.595 2.231 0.00 0.00 +0.096 C ATOM 15 C LIG 1 -0.199 3.498 1.372 0.00 0.00 +0.023 C BRANCH 14 16 ATOM 16 C LIG 1 0.376 2.796 3.721 0.00 0.00 +0.022 C ATOM 17 C LIG 1 1.232 1.913 4.620 0.00 0.00 +0.002 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 9 10 TORSDOF 3 ENDMDL MODEL 6236 REMARK Name = DCSD006904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.157 -0.605 -2.084 0.00 0.00 +0.262 C ATOM 2 O LIG 1 1.012 -0.730 -2.453 0.00 0.00 -0.272 OA ATOM 3 N LIG 1 -1.184 -1.341 -2.627 0.00 0.00 -0.202 N ATOM 4 H LIG 1 -0.950 -2.067 -3.298 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 -2.578 -1.143 -2.298 0.00 0.00 +0.137 C ATOM 6 C LIG 1 -2.736 -0.728 -0.853 0.00 0.00 +0.121 C ATOM 7 N LIG 1 -1.921 0.454 -0.605 0.00 0.00 -0.235 N ATOM 8 C LIG 1 -2.452 1.541 0.098 0.00 0.00 +0.405 C ATOM 9 O LIG 1 -3.633 1.649 0.423 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -0.510 0.369 -0.970 0.00 0.00 +0.183 C ENDROOT BRANCH 8 11 ATOM 11 O LIG 1 -1.504 2.485 0.396 0.00 0.00 -0.442 OA BRANCH 11 12 ATOM 12 C LIG 1 -1.961 3.631 1.121 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -3.022 4.346 0.284 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -0.756 4.541 1.352 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -2.544 3.162 2.454 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 8 11 TORSDOF 2 ENDMDL MODEL 6237 REMARK Name = DCSD006905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.019 A ATOM 3 C LIG 1 4.075 -2.244 -0.112 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.027 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.157 A ATOM 6 F LIG 1 1.770 -1.105 4.016 0.00 0.00 -0.203 F ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.123 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.094 A ENDROOT BRANCH 7 9 ATOM 9 N LIG 1 -0.321 0.091 2.654 0.00 0.00 -0.126 N ATOM 10 H LIG 1 -0.303 0.104 3.652 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -1.038 0.557 2.138 0.00 0.00 +0.000 HD ENDBRANCH 7 9 BRANCH 8 12 ATOM 12 C LIG 1 -0.260 0.150 -0.221 0.00 0.00 +0.343 C ATOM 13 O LIG 1 -1.442 0.208 0.137 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 0.212 0.656 -1.400 0.00 0.00 -0.441 OA ATOM 15 C LIG 1 -0.743 1.288 -2.258 0.00 0.00 +0.256 C ENDBRANCH 12 14 ENDBRANCH 8 12 TORSDOF 3 ENDMDL MODEL 6238 REMARK Name = DCSD006906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.718 1.389 0.308 0.00 0.00 -0.176 N ATOM 2 H LIG 1 0.106 1.247 -0.272 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.726 0.704 1.533 0.00 0.00 +0.271 C ATOM 4 O LIG 1 -1.660 0.777 2.344 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.469 -0.077 1.811 0.00 0.00 +0.085 A ATOM 6 C LIG 1 1.203 -0.632 0.763 0.00 0.00 +0.147 A ATOM 7 F LIG 1 0.817 -0.453 -0.508 0.00 0.00 -0.204 F ATOM 8 C LIG 1 2.348 -1.381 1.034 0.00 0.00 +0.062 A ATOM 9 C LIG 1 2.759 -1.575 2.353 0.00 0.00 +0.170 A ATOM 10 F LIG 1 3.859 -2.293 2.613 0.00 0.00 -0.202 F ATOM 11 C LIG 1 2.025 -1.020 3.401 0.00 0.00 +0.168 A ATOM 12 F LIG 1 2.420 -1.206 4.667 0.00 0.00 -0.202 F ATOM 13 C LIG 1 0.879 -0.271 3.130 0.00 0.00 +0.039 A ENDBRANCH 3 5 BRANCH 1 20 ATOM 14 C LIG 1 -3.852 3.340 0.003 0.00 0.00 -0.003 A ATOM 15 C LIG 1 -3.679 3.943 -1.243 0.00 0.00 -0.022 A ATOM 16 C LIG 1 -4.732 4.850 -1.786 0.00 0.00 +0.031 C ATOM 17 C LIG 1 -2.520 3.700 -1.980 0.00 0.00 -0.007 A ATOM 18 C LIG 1 -1.534 2.854 -1.472 0.00 0.00 -0.007 A ATOM 19 C LIG 1 -0.301 2.615 -2.282 0.00 0.00 +0.032 C ATOM 20 C LIG 1 -1.708 2.251 -0.226 0.00 0.00 +0.070 A ATOM 21 C LIG 1 -2.867 2.494 0.511 0.00 0.00 +0.016 A ENDBRANCH 1 20 TORSDOF 2 ENDMDL MODEL 6239 REMARK Name = DCSD006907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.358 -0.170 1.639 0.00 0.00 -0.136 NA ENDROOT BRANCH 1 2 ATOM 2 S LIG 1 0.819 -1.448 0.614 0.00 0.00 +0.065 S ATOM 3 O LIG 1 1.926 -1.913 -0.201 0.00 0.00 -0.153 OA ATOM 4 O LIG 1 0.057 -2.405 1.395 0.00 0.00 -0.153 OA BRANCH 2 5 ATOM 5 C LIG 1 -0.318 -0.625 -0.466 0.00 0.00 +0.122 A ATOM 6 C LIG 1 0.153 0.280 -1.417 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -0.743 0.929 -2.266 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -2.110 0.674 -2.164 0.00 0.00 -0.022 A ATOM 9 C LIG 1 -3.068 1.368 -3.072 0.00 0.00 +0.031 C ATOM 10 C LIG 1 -2.582 -0.231 -1.212 0.00 0.00 -0.003 A ATOM 11 C LIG 1 -1.686 -0.880 -0.363 0.00 0.00 +0.020 A ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 0.340 0.543 2.452 0.00 0.00 +0.201 C BRANCH 12 13 ATOM 13 C LIG 1 0.655 0.453 3.876 0.00 0.00 +0.093 C ATOM 14 N LIG 1 0.902 0.384 5.008 0.00 0.00 -0.194 NA ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 1 15 ATOM 15 C LIG 1 2.391 0.755 1.107 0.00 0.00 +0.125 C BRANCH 15 16 ATOM 16 C LIG 1 3.296 1.269 2.190 0.00 0.00 +0.020 A ATOM 17 C LIG 1 4.062 0.422 2.974 0.00 0.00 +0.154 A ATOM 18 N LIG 1 4.889 0.842 3.958 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 4.947 2.177 4.162 0.00 0.00 +0.099 A ATOM 20 C LIG 1 4.222 3.107 3.434 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.383 2.635 2.430 0.00 0.00 +0.000 A BRANCH 17 22 ATOM 22 C LIG 1 4.025 -1.021 2.784 0.00 0.00 +0.359 C ATOM 23 O LIG 1 4.331 -1.596 1.732 0.00 0.00 -0.243 OA BRANCH 22 24 ATOM 24 O LIG 1 3.610 -1.666 3.917 0.00 0.00 -0.448 OA BRANCH 24 25 ATOM 25 C LIG 1 3.533 -3.094 3.856 0.00 0.00 +0.169 C ATOM 26 C LIG 1 2.414 -3.575 4.767 0.00 0.00 +0.047 C ATOM 27 C LIG 1 4.878 -3.685 4.249 0.00 0.00 +0.047 C ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 17 22 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 9 ENDMDL MODEL 6240 REMARK Name = DCSD006908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.369 6.843 0.506 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.981 5.603 0.579 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -0.319 4.444 0.795 0.00 0.00 -0.237 NA ATOM 4 C LIG 1 1.021 4.537 0.944 0.00 0.00 +0.163 A ATOM 5 C LIG 1 1.727 5.728 0.888 0.00 0.00 +0.104 A ATOM 6 C LIG 1 1.012 6.899 0.664 0.00 0.00 +0.010 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.189 5.781 1.056 0.00 0.00 +0.389 C ATOM 8 O LIG 1 3.937 5.673 0.013 0.00 0.00 -0.240 OA ATOM 9 O LIG 1 3.671 5.935 2.240 0.00 0.00 -0.240 OA ENDBRANCH 5 7 BRANCH 4 10 ATOM 10 C LIG 1 1.709 3.242 1.179 0.00 0.00 +0.359 C ATOM 11 O LIG 1 2.916 3.143 1.335 0.00 0.00 -0.243 OA BRANCH 10 12 ATOM 12 O LIG 1 0.812 2.218 1.194 0.00 0.00 -0.448 OA BRANCH 12 13 ATOM 13 C LIG 1 1.353 0.919 1.413 0.00 0.00 +0.169 C ATOM 14 C LIG 1 1.743 0.307 0.077 0.00 0.00 +0.047 C ATOM 15 C LIG 1 0.330 0.069 2.150 0.00 0.00 +0.047 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 4 10 TORSDOF 4 ENDMDL MODEL 6241 REMARK Name = DCSD006909 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.072 -1.222 0.751 0.00 0.00 +0.030 A ATOM 2 C LIG 1 3.189 -0.804 2.075 0.00 0.00 +0.099 A ATOM 3 N LIG 1 4.297 -1.090 2.780 0.00 0.00 -0.241 NA ATOM 4 C LIG 1 4.357 -0.662 4.054 0.00 0.00 +0.119 A ATOM 5 C LIG 1 3.329 0.041 4.623 0.00 0.00 +0.119 A ATOM 6 N LIG 1 2.211 0.337 3.935 0.00 0.00 -0.241 NA ATOM 7 C LIG 1 2.132 -0.082 2.659 0.00 0.00 +0.102 A ATOM 8 C LIG 1 0.999 0.196 1.899 0.00 0.00 +0.058 A ATOM 9 C LIG 1 0.892 -0.227 0.575 0.00 0.00 +0.147 A ATOM 10 C LIG 1 1.934 -0.939 -0.002 0.00 0.00 +0.115 A ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 1.855 -1.400 -1.399 0.00 0.00 +0.391 C ATOM 12 O LIG 1 0.797 -1.129 -2.080 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 2.846 -2.057 -1.890 0.00 0.00 -0.240 OA ENDBRANCH 10 11 BRANCH 9 14 ATOM 14 O LIG 1 -0.235 0.067 -0.130 0.00 0.00 -0.471 OA ATOM 15 C LIG 1 -1.251 0.803 0.548 0.00 0.00 +0.253 C ENDBRANCH 9 14 TORSDOF 2 ENDMDL MODEL 6242 REMARK Name = DCSD006910 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.934 0.962 -0.319 0.00 0.00 +0.229 C ATOM 2 O LIG 1 -2.664 2.113 -0.670 0.00 0.00 -0.275 OA ATOM 3 N LIG 1 -2.040 0.112 0.331 0.00 0.00 -0.276 N ATOM 4 C LIG 1 -2.309 -1.283 0.705 0.00 0.00 +0.115 C ATOM 5 C LIG 1 -1.981 -1.518 2.177 0.00 0.00 +0.118 C ATOM 6 N LIG 1 -0.634 -1.043 2.496 0.00 0.00 -0.242 N ATOM 7 C LIG 1 -0.352 0.345 2.110 0.00 0.00 +0.118 C ATOM 8 C LIG 1 0.259 -1.858 3.196 0.00 0.00 +0.405 C ATOM 9 O LIG 1 0.027 -3.021 3.521 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -0.684 0.573 0.638 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -4.310 0.411 -0.593 0.00 0.00 +0.099 C BRANCH 11 15 ATOM 12 C LIG 1 -7.224 3.571 -0.417 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -6.599 3.265 -1.626 0.00 0.00 -0.000 A ATOM 14 C LIG 1 -5.654 2.240 -1.683 0.00 0.00 -0.004 A ATOM 15 C LIG 1 -5.335 1.521 -0.531 0.00 0.00 -0.014 A ATOM 16 C LIG 1 -5.960 1.827 0.678 0.00 0.00 -0.004 A ATOM 17 C LIG 1 -6.904 2.852 0.735 0.00 0.00 -0.000 A ENDBRANCH 11 15 BRANCH 11 18 ATOM 18 C LIG 1 -4.291 -0.353 -1.925 0.00 0.00 +0.013 C ATOM 19 C LIG 1 -5.605 -1.068 -2.212 0.00 0.00 +0.001 C ENDBRANCH 11 18 ENDBRANCH 1 11 BRANCH 8 20 ATOM 20 O LIG 1 1.436 -1.221 3.490 0.00 0.00 -0.442 OA BRANCH 20 21 ATOM 21 C LIG 1 2.406 -1.989 4.210 0.00 0.00 +0.138 C ATOM 22 C LIG 1 1.802 -2.402 5.552 0.00 0.00 +0.044 C ATOM 23 C LIG 1 3.630 -1.100 4.423 0.00 0.00 +0.044 C ATOM 24 C LIG 1 2.772 -3.216 3.377 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 8 20 TORSDOF 5 ENDMDL MODEL 6243 REMARK Name = DCSD006911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.294 -2.159 -2.076 0.00 0.00 +0.086 S ATOM 2 O LIG 1 -0.778 -2.940 -2.668 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 1.465 -2.788 -1.489 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 -0.382 -1.183 -0.894 0.00 0.00 -0.208 N ATOM 5 C LIG 1 0.220 -0.497 0.007 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -0.757 0.274 0.858 0.00 0.00 +0.038 C ATOM 7 C LIG 1 -0.240 1.675 1.037 0.00 0.00 +0.100 C ATOM 8 N LIG 1 1.027 1.965 0.995 0.00 0.00 -0.242 NA ATOM 9 C LIG 1 1.917 0.945 0.711 0.00 0.00 +0.100 C ATOM 10 C LIG 1 -1.994 0.075 0.050 0.00 0.00 +0.024 C ATOM 11 C LIG 1 1.644 -0.274 0.217 0.00 0.00 +0.040 C ATOM 12 C LIG 1 -1.729 -0.820 -0.906 0.00 0.00 +0.100 C ENDBRANCH 1 4 BRANCH 1 16 ATOM 13 C LIG 1 1.629 0.984 -5.085 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.271 0.731 -4.898 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -0.139 -0.232 -3.975 0.00 0.00 +0.020 A ATOM 16 C LIG 1 0.811 -0.941 -3.239 0.00 0.00 +0.128 A ATOM 17 C LIG 1 2.170 -0.687 -3.426 0.00 0.00 +0.020 A ATOM 18 C LIG 1 2.579 0.275 -4.349 0.00 0.00 +0.001 A ENDBRANCH 1 16 TORSDOF 2 ENDMDL MODEL 6244 REMARK Name = DCSD006912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.067 -2.939 0.303 0.00 0.00 +0.087 S ATOM 2 O LIG 1 -1.003 -3.782 0.808 0.00 0.00 -0.147 OA ATOM 3 O LIG 1 1.411 -3.001 0.850 0.00 0.00 -0.147 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 -0.440 -1.347 0.425 0.00 0.00 -0.191 N ATOM 5 C LIG 1 0.282 -0.289 0.349 0.00 0.00 +0.164 C ATOM 6 N LIG 1 1.620 -0.206 0.087 0.00 0.00 -0.225 NA ATOM 7 C LIG 1 1.944 0.796 -0.671 0.00 0.00 +0.101 C ATOM 8 C LIG 1 1.005 1.802 -1.232 0.00 0.00 +0.021 C ATOM 9 C LIG 1 -0.208 1.860 -0.663 0.00 0.00 +0.005 C ATOM 10 C LIG 1 -0.564 0.968 0.482 0.00 0.00 +0.037 C ATOM 11 C LIG 1 -1.923 0.341 0.453 0.00 0.00 +0.024 C ATOM 12 C LIG 1 -1.783 -0.987 0.467 0.00 0.00 +0.102 C ENDBRANCH 1 4 BRANCH 1 16 ATOM 13 C LIG 1 0.267 -3.407 -4.221 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.915 -3.701 -3.541 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -0.977 -3.557 -2.154 0.00 0.00 +0.020 A ATOM 16 C LIG 1 0.143 -3.118 -1.448 0.00 0.00 +0.128 A ATOM 17 C LIG 1 1.325 -2.824 -2.128 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.387 -2.968 -3.514 0.00 0.00 +0.001 A ENDBRANCH 1 16 TORSDOF 2 ENDMDL MODEL 6245 REMARK Name = DCSD006913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.943 -2.814 7.223 0.00 0.00 +0.011 A ATOM 2 C LIG 1 -2.987 -1.972 6.656 0.00 0.00 +0.095 A ATOM 3 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.086 A ATOM 4 C LIG 1 -3.028 -3.288 4.630 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -3.984 -4.130 5.197 0.00 0.00 +0.140 A ATOM 6 C LIG 1 -4.442 -3.893 6.493 0.00 0.00 +0.037 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.142 N ATOM 8 H LIG 1 -1.229 -0.596 5.339 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.425 C ATOM 10 O LIG 1 -1.248 -2.304 2.643 0.00 0.00 -0.224 OA BRANCH 9 11 ATOM 11 O LIG 1 -0.108 -0.446 3.333 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 0.560 -0.399 2.072 0.00 0.00 +0.138 C ATOM 13 C LIG 1 1.350 -1.694 1.891 0.00 0.00 +0.044 C ATOM 14 C LIG 1 1.501 0.805 2.094 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -0.488 -0.241 0.972 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 2 16 ATOM 16 C LIG 1 -2.476 -0.838 7.450 0.00 0.00 +0.389 C ATOM 17 O LIG 1 -3.084 0.293 7.372 0.00 0.00 -0.240 OA ATOM 18 O LIG 1 -1.442 -1.022 8.192 0.00 0.00 -0.240 OA ENDBRANCH 2 16 BRANCH 5 19 ATOM 19 O LIG 1 -4.472 -5.183 4.486 0.00 0.00 -0.471 OA ATOM 20 C LIG 1 -3.961 -5.368 3.166 0.00 0.00 +0.253 C ENDBRANCH 5 19 TORSDOF 5 ENDMDL MODEL 6246 REMARK Name = DCSD006914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.789 -0.762 -0.648 0.00 0.00 +0.130 C ATOM 2 C LIG 1 0.935 -0.519 0.850 0.00 0.00 +0.289 C ATOM 3 O LIG 1 1.929 -0.943 1.440 0.00 0.00 -0.265 OA ATOM 4 N LIG 1 -0.104 0.097 1.512 0.00 0.00 -0.207 NA ATOM 5 C LIG 1 -0.940 0.834 0.850 0.00 0.00 +0.085 C ATOM 6 C LIG 1 -0.861 1.092 -0.607 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -0.036 0.305 -1.310 0.00 0.00 +0.087 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -2.044 1.507 1.585 0.00 0.00 +0.018 A ATOM 9 C LIG 1 -1.878 1.858 2.925 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.913 2.489 3.615 0.00 0.00 +0.011 A ATOM 11 C LIG 1 -4.115 2.768 2.964 0.00 0.00 +0.058 A ATOM 12 CL LIG 1 -5.392 3.548 3.814 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -4.282 2.417 1.625 0.00 0.00 +0.011 A ATOM 14 C LIG 1 -3.246 1.786 0.935 0.00 0.00 +0.002 A ENDBRANCH 5 8 BRANCH 7 15 ATOM 15 C LIG 1 0.130 0.478 -2.793 0.00 0.00 +0.419 C ATOM 16 F LIG 1 0.555 1.722 -3.088 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -1.037 0.274 -3.433 0.00 0.00 -0.166 F ATOM 18 F LIG 1 1.031 -0.397 -3.278 0.00 0.00 -0.166 F ENDBRANCH 7 15 BRANCH 1 19 ATOM 19 C LIG 1 0.203 -2.089 -0.880 0.00 0.00 +0.105 C ATOM 20 N LIG 1 -0.261 -3.137 -1.063 0.00 0.00 -0.191 NA ENDBRANCH 1 19 TORSDOF 3 ENDMDL MODEL 6247 REMARK Name = DCSD006915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.065 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.156 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.237 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.162 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.140 A ATOM 6 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.205 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.956 -2.145 4.757 0.00 0.00 +0.435 C ATOM 8 F LIG 1 1.024 -3.505 4.690 0.00 0.00 -0.164 F ATOM 9 F LIG 1 -0.028 -1.869 5.662 0.00 0.00 -0.164 F ATOM 10 F LIG 1 2.116 -1.747 5.357 0.00 0.00 -0.164 F ENDBRANCH 4 7 BRANCH 2 11 ATOM 11 C LIG 1 -1.887 -1.723 0.880 0.00 0.00 +0.435 C ATOM 12 F LIG 1 -3.008 -1.413 1.595 0.00 0.00 -0.164 F ATOM 13 F LIG 1 -1.970 -3.063 0.630 0.00 0.00 -0.164 F ATOM 14 F LIG 1 -2.050 -1.123 -0.336 0.00 0.00 -0.164 F ENDBRANCH 2 11 BRANCH 5 15 ATOM 15 C LIG 1 2.878 -0.269 3.636 0.00 0.00 +0.392 C ATOM 16 O LIG 1 2.848 0.736 4.441 0.00 0.00 -0.240 OA ATOM 17 O LIG 1 3.937 -0.976 3.450 0.00 0.00 -0.240 OA ENDBRANCH 5 15 BRANCH 6 18 ATOM 18 O LIG 1 2.251 0.817 1.080 0.00 0.00 -0.286 OA ATOM 19 H LIG 1 3.012 0.967 1.663 0.00 0.00 +0.000 HD ENDBRANCH 6 18 TORSDOF 4 ENDMDL MODEL 6248 REMARK Name = DCSD006916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.136 0.221 -0.177 0.00 0.00 +0.131 C ATOM 2 C LIG 1 0.124 1.236 -1.076 0.00 0.00 +0.169 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 1.087 2.399 -1.006 0.00 0.00 +0.434 C ATOM 4 F LIG 1 0.983 3.061 0.175 0.00 0.00 -0.165 F ATOM 5 F LIG 1 2.384 2.000 -1.110 0.00 0.00 -0.165 F ATOM 6 F LIG 1 0.903 3.312 -1.994 0.00 0.00 -0.165 F ENDBRANCH 2 3 BRANCH 1 7 ATOM 7 C LIG 1 1.136 0.236 0.937 0.00 0.00 +0.181 C ATOM 8 O LIG 1 2.344 0.218 0.709 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 0.600 0.244 2.345 0.00 0.00 +0.077 C ENDBRANCH 1 7 BRANCH 2 10 ATOM 10 N LIG 1 -0.752 1.329 -2.128 0.00 0.00 -0.124 N ATOM 11 H LIG 1 -0.678 2.114 -2.732 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.424 0.608 -2.244 0.00 0.00 +0.000 HD ENDBRANCH 2 10 BRANCH 1 13 ATOM 13 C LIG 1 -0.833 -0.911 -0.300 0.00 0.00 +0.345 C ATOM 14 O LIG 1 -1.953 -0.829 -0.780 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 -0.255 -2.037 0.201 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.057 -3.221 0.148 0.00 0.00 +0.209 C ATOM 17 C LIG 1 -0.275 -4.374 0.740 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 6249 REMARK Name = DCSD006917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.452 1.020 -0.339 0.00 0.00 +0.167 C ATOM 2 C LIG 1 0.842 1.083 0.349 0.00 0.00 +0.349 C ATOM 3 O LIG 1 1.226 -0.183 0.676 0.00 0.00 -0.447 OA ATOM 4 C LIG 1 0.233 -1.128 0.232 0.00 0.00 +0.171 C ATOM 5 C LIG 1 0.905 -2.088 -0.751 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -0.282 -1.880 1.460 0.00 0.00 +0.050 C ATOM 7 O LIG 1 1.470 2.100 0.589 0.00 0.00 -0.245 OA ATOM 8 C LIG 1 -0.809 -0.264 -0.409 0.00 0.00 +0.115 C ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 -1.923 -0.821 -0.954 0.00 0.00 -0.129 N ATOM 10 H LIG 1 -2.032 -1.814 -0.918 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 -2.604 -0.224 -1.375 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 1 12 ATOM 12 C LIG 1 -1.210 2.151 -0.852 0.00 0.00 +0.349 C ATOM 13 O LIG 1 -2.291 2.049 -1.423 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 -0.526 3.298 -0.593 0.00 0.00 -0.445 OA BRANCH 14 15 ATOM 15 C LIG 1 -1.149 4.507 -1.041 0.00 0.00 +0.209 C ATOM 16 C LIG 1 -0.265 5.681 -0.677 0.00 0.00 +0.051 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 6250 REMARK Name = DCSD006918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.822 2.939 5.851 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -1.545 1.748 5.908 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -2.666 1.651 6.732 0.00 0.00 +0.020 A ATOM 4 C LIG 1 -3.065 2.745 7.498 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -2.342 3.937 7.441 0.00 0.00 +0.147 A ATOM 6 C LIG 1 -1.221 4.034 6.617 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.133 0.616 5.115 0.00 0.00 -0.134 N ATOM 8 C LIG 1 -0.477 0.767 3.880 0.00 0.00 +0.424 C ATOM 9 O LIG 1 -0.181 1.828 3.337 0.00 0.00 -0.224 OA BRANCH 7 10 ATOM 10 N LIG 1 -1.361 -0.708 5.527 0.00 0.00 -0.006 NA ATOM 11 H LIG 1 -0.598 -1.284 5.176 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -1.326 -0.729 6.545 0.00 0.00 +0.000 HD ENDBRANCH 7 10 BRANCH 8 13 ATOM 13 O LIG 1 -0.189 -0.447 3.290 0.00 0.00 -0.441 OA BRANCH 13 14 ATOM 14 C LIG 1 0.468 -0.400 2.022 0.00 0.00 +0.138 C ATOM 15 C LIG 1 -0.433 0.341 1.035 0.00 0.00 +0.044 C ATOM 16 C LIG 1 0.692 -1.840 1.567 0.00 0.00 +0.044 C ATOM 17 C LIG 1 1.802 0.324 2.192 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 2 7 BRANCH 5 18 ATOM 18 O LIG 1 -2.732 5.005 8.190 0.00 0.00 -0.405 OA BRANCH 18 19 ATOM 19 C LIG 1 -1.817 5.526 9.147 0.00 0.00 +0.575 C ATOM 20 F LIG 1 -1.077 6.524 8.620 0.00 0.00 -0.133 F ATOM 21 F LIG 1 -2.517 6.033 10.188 0.00 0.00 -0.133 F ATOM 22 F LIG 1 -1.007 4.557 9.623 0.00 0.00 -0.133 F ENDBRANCH 18 19 ENDBRANCH 5 18 TORSDOF 6 ENDMDL MODEL 6251 REMARK Name = DCSD006919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.782 1.318 0.295 0.00 0.00 -0.162 N ATOM 2 H LIG 1 1.737 1.109 -0.115 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.175 0.303 0.187 0.00 0.00 +0.328 C ATOM 4 O LIG 1 -1.334 0.342 0.593 0.00 0.00 -0.250 OA ATOM 5 N LIG 1 0.385 -0.804 -0.470 0.00 0.00 -0.251 N ATOM 6 C LIG 1 0.199 -2.145 0.001 0.00 0.00 +0.196 C ATOM 7 C LIG 1 -0.401 -1.695 -1.272 0.00 0.00 +0.127 C ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 1.708 3.484 0.900 0.00 0.00 +0.019 A ATOM 9 C LIG 1 0.634 2.594 0.885 0.00 0.00 +0.075 A ATOM 10 C LIG 1 -0.586 2.964 1.451 0.00 0.00 +0.019 A ATOM 11 C LIG 1 -0.732 4.223 2.033 0.00 0.00 +0.031 A ATOM 12 C LIG 1 0.342 5.113 2.048 0.00 0.00 +0.140 A ATOM 13 F LIG 1 0.202 6.322 2.608 0.00 0.00 -0.204 F ATOM 14 C LIG 1 1.562 4.744 1.482 0.00 0.00 +0.031 A ENDBRANCH 1 9 BRANCH 6 15 ATOM 15 C LIG 1 1.376 -3.023 -0.008 0.00 0.00 +0.337 C ATOM 16 O LIG 1 1.602 -3.856 -0.875 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 2.150 -2.758 1.082 0.00 0.00 -0.443 OA ATOM 18 C LIG 1 3.338 -3.547 1.199 0.00 0.00 +0.256 C ENDBRANCH 15 17 ENDBRANCH 6 15 TORSDOF 3 ENDMDL MODEL 6252 REMARK Name = DCSD006920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.145 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.076 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.341 C ATOM 8 O LIG 1 4.168 -2.256 -1.326 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 4.958 -2.759 0.777 0.00 0.00 -0.441 OA ATOM 10 C LIG 1 6.116 -3.377 0.204 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 1 11 ATOM 11 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.450 OA BRANCH 11 15 ATOM 12 C LIG 1 -4.122 -0.776 1.196 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -3.676 0.545 1.238 0.00 0.00 +0.045 A ATOM 14 C LIG 1 -2.395 0.834 1.710 0.00 0.00 +0.230 A ATOM 15 C LIG 1 -1.561 -0.199 2.140 0.00 0.00 +0.184 A ATOM 16 C LIG 1 -2.008 -1.519 2.098 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -3.288 -1.808 1.625 0.00 0.00 +0.003 A BRANCH 14 18 ATOM 18 O LIG 1 -1.972 2.128 1.748 0.00 0.00 -0.283 OA ATOM 19 H LIG 1 -2.667 2.718 1.418 0.00 0.00 +0.000 HD ENDBRANCH 14 18 ENDBRANCH 11 15 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 6253 REMARK Name = DCSD006921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.078 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.290 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.078 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.043 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.043 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.019 -2.215 -0.077 0.00 0.00 +0.081 N ATOM 8 O LIG 1 4.940 -2.744 0.590 0.00 0.00 +0.042 OA ATOM 9 O LIG 1 4.038 -2.185 -1.331 0.00 0.00 -0.576 OA ENDBRANCH 2 7 BRANCH 5 10 ATOM 10 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.464 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.645 -0.494 3.871 0.00 0.00 +0.319 C BRANCH 11 12 ATOM 12 C LIG 1 -2.143 -0.304 4.046 0.00 0.00 +0.408 C ATOM 13 O LIG 1 -2.484 0.351 5.071 0.00 0.00 -0.241 OA ATOM 14 O LIG 1 -2.859 -0.832 3.149 0.00 0.00 -0.241 OA ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 5 10 TORSDOF 4 ENDMDL MODEL 6254 REMARK Name = DCSD006922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.081 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.020 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.085 A ATOM 5 CL LIG 1 1.752 -1.107 4.396 0.00 0.00 -0.080 Cl ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.151 A ATOM 7 F LIG 1 -0.280 0.071 2.588 0.00 0.00 -0.203 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.031 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.060 -2.234 -0.103 0.00 0.00 +0.388 C ATOM 10 O LIG 1 4.075 -2.199 -1.391 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 5.003 -2.776 0.585 0.00 0.00 -0.241 OA ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 6255 REMARK Name = DCSD006923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.079 0.390 -0.021 0.00 0.00 +0.267 C ATOM 2 O LIG 1 4.114 0.519 1.200 0.00 0.00 -0.268 OA ATOM 3 N LIG 1 2.937 0.117 -0.758 0.00 0.00 -0.203 N ATOM 4 H LIG 1 2.975 0.087 -1.771 0.00 0.00 +0.000 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.640 -0.047 -0.143 0.00 0.00 +0.098 C ATOM 6 C LIG 1 0.778 -1.019 -0.949 0.00 0.00 +0.038 C ATOM 7 C LIG 1 -0.644 -1.176 -0.372 0.00 0.00 +0.061 C ATOM 8 N LIG 1 -1.290 0.128 -0.122 0.00 0.00 -0.223 NA ATOM 9 H LIG 1 -2.181 -0.003 0.355 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.497 1.177 0.550 0.00 0.00 +0.061 C ATOM 11 C LIG 1 -1.238 2.511 0.301 0.00 0.00 +0.018 C ATOM 12 C LIG 1 -0.454 0.974 2.075 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -0.644 -2.065 0.884 0.00 0.00 +0.018 C ATOM 14 C LIG 1 -1.514 -1.900 -1.426 0.00 0.00 +0.018 C ATOM 15 C LIG 1 0.924 1.299 -0.040 0.00 0.00 +0.038 C ENDBRANCH 3 5 BRANCH 1 19 ATOM 16 C LIG 1 6.676 0.031 -2.741 0.00 0.00 +0.030 A ATOM 17 C LIG 1 5.500 -0.128 -2.008 0.00 0.00 +0.144 A ATOM 18 F LIG 1 4.540 -0.941 -2.471 0.00 0.00 -0.204 F ATOM 19 C LIG 1 5.330 0.556 -0.805 0.00 0.00 +0.083 A ATOM 20 C LIG 1 6.337 1.399 -0.334 0.00 0.00 +0.013 A ATOM 21 C LIG 1 7.513 1.558 -1.066 0.00 0.00 +0.035 A ATOM 22 BR LIG 1 8.878 2.700 -0.429 0.00 0.00 -0.049 Br ATOM 23 C LIG 1 7.683 0.874 -2.270 0.00 0.00 +0.009 A ENDBRANCH 1 19 TORSDOF 2 ENDMDL MODEL 6256 REMARK Name = DCSD006924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.366 -0.342 -2.181 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -0.291 -1.076 -2.917 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 0.103 -0.152 -0.823 0.00 0.00 -0.241 N ATOM 4 C LIG 1 -1.025 -0.949 -0.157 0.00 0.00 +0.128 C ATOM 5 C LIG 1 -1.607 -0.307 1.157 0.00 0.00 +0.152 C ATOM 6 O LIG 1 -0.954 0.943 1.204 0.00 0.00 -0.352 OA ATOM 7 C LIG 1 0.423 0.547 1.393 0.00 0.00 +0.152 C ATOM 8 C LIG 1 0.612 0.792 2.847 0.00 0.00 +0.120 C ATOM 9 N LIG 1 -0.500 -0.008 3.491 0.00 0.00 -0.213 NA ATOM 10 H LIG 1 -0.133 -0.539 4.279 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 -1.271 -0.930 2.567 0.00 0.00 +0.120 C ATOM 12 C LIG 1 0.963 0.778 0.032 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 13 O LIG 1 1.444 0.389 -2.605 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 1.786 0.256 -3.990 0.00 0.00 +0.138 C ATOM 15 C LIG 1 2.127 -1.207 -4.269 0.00 0.00 +0.044 C ATOM 16 C LIG 1 2.997 1.149 -4.251 0.00 0.00 +0.044 C ATOM 17 C LIG 1 0.593 0.708 -4.831 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 2 ENDMDL MODEL 6257 REMARK Name = DCSD006925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.157 1.534 -1.061 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -0.138 2.657 -0.657 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 0.551 0.476 -0.233 0.00 0.00 -0.246 N ATOM 4 C LIG 1 0.812 0.730 1.188 0.00 0.00 +0.098 C ATOM 5 C LIG 1 0.385 -0.433 2.101 0.00 0.00 +0.037 C ATOM 6 C LIG 1 -1.146 -0.608 2.151 0.00 0.00 +0.090 C ATOM 7 N LIG 1 -1.726 -0.989 0.861 0.00 0.00 -0.218 NA ATOM 8 H LIG 1 -1.640 -0.203 0.218 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -1.058 -2.153 0.275 0.00 0.00 +0.090 C ATOM 10 C LIG 1 0.474 -1.998 0.197 0.00 0.00 +0.037 C ATOM 11 C LIG 1 1.023 -1.728 1.598 0.00 0.00 +0.006 C ATOM 12 C LIG 1 0.899 -0.858 -0.747 0.00 0.00 +0.098 C ENDROOT BRANCH 1 13 ATOM 13 O LIG 1 0.136 1.188 -2.386 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 -0.255 2.217 -3.302 0.00 0.00 +0.138 C ATOM 15 C LIG 1 -1.676 2.660 -2.958 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -0.203 1.625 -4.709 0.00 0.00 +0.044 C ATOM 17 C LIG 1 0.725 3.382 -3.172 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 2 ENDMDL MODEL 6258 REMARK Name = DCSD006927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.012 5.780 0.552 0.00 0.00 +0.021 A ATOM 2 C LIG 1 1.382 5.820 0.412 0.00 0.00 +0.101 A ATOM 3 N LIG 1 2.158 4.727 0.226 0.00 0.00 -0.225 NA ATOM 4 C LIG 1 1.583 3.519 0.171 0.00 0.00 +0.166 A ATOM 5 N LIG 1 2.353 2.438 -0.014 0.00 0.00 -0.189 NA ATOM 6 C LIG 1 1.774 1.216 -0.070 0.00 0.00 +0.283 A ATOM 7 C LIG 1 0.419 0.997 0.051 0.00 0.00 +0.093 A ATOM 8 C LIG 1 -0.384 2.108 0.242 0.00 0.00 +0.011 A ATOM 9 C LIG 1 0.190 3.386 0.304 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -0.591 4.535 0.496 0.00 0.00 +0.005 A ENDROOT BRANCH 6 11 ATOM 11 O LIG 1 2.622 0.155 -0.259 0.00 0.00 -0.265 OA ATOM 12 H LIG 1 3.533 0.473 -0.324 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 7 13 ATOM 13 C LIG 1 -0.165 -0.333 -0.010 0.00 0.00 +0.178 C ATOM 14 O LIG 1 0.330 -1.258 -0.676 0.00 0.00 -0.291 OA BRANCH 13 15 ATOM 15 C LIG 1 -1.450 -0.609 0.783 0.00 0.00 +0.069 C ATOM 16 C LIG 1 -1.583 -2.056 1.232 0.00 0.00 +0.009 C ENDBRANCH 13 15 ENDBRANCH 7 13 TORSDOF 3 ENDMDL MODEL 6259 REMARK Name = DCSD006928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.012 5.780 0.552 0.00 0.00 +0.021 A ATOM 2 C LIG 1 1.382 5.820 0.412 0.00 0.00 +0.101 A ATOM 3 N LIG 1 2.158 4.727 0.226 0.00 0.00 -0.225 NA ATOM 4 C LIG 1 1.583 3.519 0.171 0.00 0.00 +0.166 A ATOM 5 N LIG 1 2.353 2.438 -0.014 0.00 0.00 -0.189 NA ATOM 6 C LIG 1 1.774 1.216 -0.070 0.00 0.00 +0.287 A ATOM 7 C LIG 1 0.419 0.997 0.051 0.00 0.00 +0.133 A ATOM 8 C LIG 1 -0.384 2.108 0.242 0.00 0.00 +0.014 A ATOM 9 C LIG 1 0.190 3.386 0.304 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -0.591 4.535 0.496 0.00 0.00 +0.005 A ENDROOT BRANCH 6 11 ATOM 11 O LIG 1 2.622 0.155 -0.259 0.00 0.00 -0.265 OA ATOM 12 H LIG 1 2.115 -0.668 -0.283 0.00 0.00 +0.000 HD ENDBRANCH 6 11 BRANCH 7 13 ATOM 13 C LIG 1 -0.165 -0.333 -0.010 0.00 0.00 +0.346 C ATOM 14 O LIG 1 0.304 -1.274 -0.665 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 -1.301 -0.420 0.748 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.969 -1.685 0.769 0.00 0.00 +0.209 C ATOM 17 C LIG 1 -3.193 -1.582 1.654 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 7 13 TORSDOF 4 ENDMDL MODEL 6260 REMARK Name = DCSD006929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.012 5.780 0.552 0.00 0.00 +0.021 A ATOM 2 C LIG 1 1.382 5.820 0.412 0.00 0.00 +0.101 A ATOM 3 N LIG 1 2.158 4.727 0.226 0.00 0.00 -0.225 NA ATOM 4 C LIG 1 1.583 3.519 0.171 0.00 0.00 +0.162 A ATOM 5 N LIG 1 2.353 2.438 -0.014 0.00 0.00 -0.225 NA ATOM 6 C LIG 1 1.774 1.216 -0.070 0.00 0.00 +0.107 A ATOM 7 C LIG 1 0.419 0.997 0.051 0.00 0.00 +0.054 A ATOM 8 BR LIG 1 -0.307 -0.736 -0.037 0.00 0.00 -0.047 Br ATOM 9 C LIG 1 -0.384 2.108 0.242 0.00 0.00 +0.011 A ATOM 10 C LIG 1 0.190 3.386 0.304 0.00 0.00 +0.036 A ATOM 11 C LIG 1 -0.591 4.535 0.496 0.00 0.00 +0.005 A ENDROOT TORSDOF 0 ENDMDL MODEL 6261 REMARK Name = DCSD006930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.012 5.780 0.552 0.00 0.00 +0.021 A ATOM 2 C LIG 1 1.382 5.820 0.412 0.00 0.00 +0.101 A ATOM 3 N LIG 1 2.158 4.727 0.226 0.00 0.00 -0.225 NA ATOM 4 C LIG 1 1.583 3.519 0.171 0.00 0.00 +0.162 A ATOM 5 N LIG 1 2.353 2.438 -0.014 0.00 0.00 -0.225 NA ATOM 6 C LIG 1 1.774 1.216 -0.070 0.00 0.00 +0.107 A ATOM 7 C LIG 1 0.419 0.997 0.051 0.00 0.00 +0.099 A ATOM 8 C LIG 1 -0.384 2.108 0.242 0.00 0.00 +0.011 A ATOM 9 C LIG 1 0.190 3.386 0.304 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -0.591 4.535 0.496 0.00 0.00 +0.005 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -0.148 -0.355 -0.018 0.00 0.00 +0.389 C ATOM 12 O LIG 1 -1.424 -0.503 0.102 0.00 0.00 -0.240 OA ATOM 13 O LIG 1 0.645 -1.355 -0.197 0.00 0.00 -0.240 OA ENDBRANCH 7 11 TORSDOF 1 ENDMDL MODEL 6262 REMARK Name = DCSD006933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.099 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.146 A ATOM 3 CL LIG 1 1.089 1.867 4.361 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.205 NA ATOM 5 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.225 A ATOM 6 CL LIG 1 -2.869 -1.321 3.435 0.00 0.00 -0.041 Cl ATOM 7 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.146 A ATOM 9 CL LIG 1 0.080 -0.091 -0.625 0.00 0.00 -0.061 Cl ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.735 1.624 1.346 0.00 0.00 +0.239 C ATOM 11 O LIG 1 2.694 1.072 0.803 0.00 0.00 -0.283 OA ENDBRANCH 1 10 TORSDOF 1 ENDMDL MODEL 6263 REMARK Name = DCSD006934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.759 -1.098 4.036 0.00 0.00 -0.454 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.646 -1.933 4.694 0.00 0.00 +0.146 A ATOM 3 C LIG 1 3.984 -1.980 4.302 0.00 0.00 +0.044 A ATOM 4 C LIG 1 4.877 -2.821 4.965 0.00 0.00 +0.038 A ATOM 5 BR LIG 1 6.689 -2.884 4.433 0.00 0.00 -0.049 Br ATOM 6 C LIG 1 4.432 -3.615 6.022 0.00 0.00 +0.007 A ATOM 7 C LIG 1 3.095 -3.569 6.415 0.00 0.00 +0.004 A ATOM 8 C LIG 1 2.202 -2.728 5.751 0.00 0.00 +0.037 A ENDBRANCH 1 2 BRANCH 1 12 ATOM 9 C LIG 1 1.879 -1.038 -0.113 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.802 0.159 0.601 0.00 0.00 +0.003 A ATOM 11 C LIG 1 1.762 0.138 1.995 0.00 0.00 +0.037 A ATOM 12 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.145 A ATOM 13 C LIG 1 1.877 -2.275 1.962 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.916 -2.255 0.568 0.00 0.00 +0.003 A ENDBRANCH 1 12 TORSDOF 2 ENDMDL MODEL 6264 REMARK Name = DCSD006935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.331 2.957 -0.251 0.00 0.00 -0.002 A ATOM 2 C LIG 1 -0.375 1.740 -0.230 0.00 0.00 -0.008 A ATOM 3 C LIG 1 -1.865 1.801 -0.451 0.00 0.00 +0.029 C ATOM 4 C LIG 1 -2.546 0.549 0.064 0.00 0.00 +0.027 C ATOM 5 C LIG 1 -1.831 -0.673 -0.481 0.00 0.00 +0.102 C ATOM 6 N LIG 1 -0.420 -0.734 -0.054 0.00 0.00 -0.225 N ATOM 7 C LIG 1 0.157 -1.978 0.286 0.00 0.00 +0.408 C ATOM 8 O LIG 1 1.312 -2.168 0.655 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 0.311 0.516 -0.048 0.00 0.00 +0.054 A ATOM 10 C LIG 1 1.708 0.573 0.106 0.00 0.00 +0.033 A ATOM 11 C LIG 1 2.397 1.792 0.096 0.00 0.00 +0.090 A ATOM 12 C LIG 1 1.710 2.984 -0.081 0.00 0.00 +0.018 A ENDROOT BRANCH 11 13 ATOM 13 N LIG 1 3.800 1.807 0.252 0.00 0.00 -0.128 N ATOM 14 H LIG 1 4.289 0.939 0.331 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 4.287 2.676 0.187 0.00 0.00 +0.000 HD ENDBRANCH 11 13 BRANCH 7 16 ATOM 16 O LIG 1 -0.740 -3.013 0.171 0.00 0.00 -0.442 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.254 -4.319 0.505 0.00 0.00 +0.138 C ATOM 18 C LIG 1 0.903 -4.661 -0.432 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -1.407 -5.301 0.315 0.00 0.00 +0.044 C ATOM 20 C LIG 1 0.209 -4.308 1.961 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 7 16 TORSDOF 3 ENDMDL MODEL 6265 REMARK Name = DCSD006936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.829 0.681 0.867 0.00 0.00 +0.234 C ATOM 2 O LIG 1 1.929 1.060 0.490 0.00 0.00 -0.274 OA ATOM 3 N LIG 1 -0.138 -0.069 0.150 0.00 0.00 -0.187 N ATOM 4 C LIG 1 -1.343 -0.247 0.939 0.00 0.00 +0.184 C ATOM 5 C LIG 1 -0.898 0.006 2.365 0.00 0.00 +0.041 C ATOM 6 C LIG 1 -0.014 -0.636 -1.128 0.00 0.00 +0.411 C ATOM 7 O LIG 1 -0.901 -1.276 -1.688 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 0.244 1.002 2.221 0.00 0.00 +0.088 C ENDROOT BRANCH 4 9 ATOM 9 C LIG 1 -2.336 0.777 0.474 0.00 0.00 +0.336 C ATOM 10 O LIG 1 -2.120 1.584 -0.420 0.00 0.00 -0.248 OA BRANCH 9 11 ATOM 11 O LIG 1 -3.485 0.659 1.198 0.00 0.00 -0.443 OA ATOM 12 C LIG 1 -4.525 1.581 0.857 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 4 9 BRANCH 6 13 ATOM 13 O LIG 1 1.214 -0.395 -1.683 0.00 0.00 -0.442 OA BRANCH 13 14 ATOM 14 C LIG 1 1.430 -0.940 -2.989 0.00 0.00 +0.138 C ATOM 15 C LIG 1 1.289 -2.459 -2.912 0.00 0.00 +0.044 C ATOM 16 C LIG 1 2.843 -0.553 -3.421 0.00 0.00 +0.044 C ATOM 17 C LIG 1 0.395 -0.344 -3.942 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 6 13 TORSDOF 4 ENDMDL MODEL 6266 REMARK Name = DCSD006937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.927 -0.650 -2.462 0.00 0.00 +0.105 A ATOM 2 C LIG 1 -2.559 0.740 -2.058 0.00 0.00 +0.283 A ATOM 3 O LIG 1 -3.183 1.700 -2.502 0.00 0.00 -0.265 OA ATOM 4 N LIG 1 -1.497 0.844 -1.174 0.00 0.00 -0.206 N ATOM 5 H LIG 1 -1.214 1.771 -0.872 0.00 0.00 +0.000 HD ATOM 6 C LIG 1 -0.807 -0.238 -0.683 0.00 0.00 +0.112 A ATOM 7 C LIG 1 -1.139 -1.484 -1.047 0.00 0.00 +0.134 A ATOM 8 C LIG 1 -2.236 -1.689 -1.967 0.00 0.00 +0.208 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -0.301 -2.549 -0.486 0.00 0.00 +0.346 C ATOM 10 O LIG 1 -0.177 -2.749 0.711 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 0.277 -3.229 -1.508 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 1.132 -4.309 -1.117 0.00 0.00 +0.209 C ATOM 13 C LIG 1 1.697 -4.964 -2.359 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 8 14 ATOM 14 O LIG 1 -2.594 -2.974 -2.321 0.00 0.00 -0.286 OA ATOM 15 H LIG 1 -2.011 -3.607 -1.890 0.00 0.00 +0.000 HD ENDBRANCH 8 14 TORSDOF 4 ENDMDL MODEL 6267 REMARK Name = DCSD006938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.981 2.208 5.257 0.00 0.00 +0.050 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.254 3.147 3.687 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.598 2.926 3.987 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -3.589 3.371 3.112 0.00 0.00 -0.003 A ATOM 5 C LIG 1 -3.236 4.035 1.937 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -1.892 4.255 1.637 0.00 0.00 +0.089 A ATOM 7 C LIG 1 -0.901 3.811 2.512 0.00 0.00 +0.018 A BRANCH 6 8 ATOM 8 N LIG 1 -1.536 4.928 0.451 0.00 0.00 -0.128 N ATOM 9 H LIG 1 -2.257 5.283 -0.144 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 -0.571 5.122 0.271 0.00 0.00 +0.000 HD ENDBRANCH 6 8 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.123 C BRANCH 11 12 ATOM 12 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.168 N ATOM 13 H LIG 1 -1.639 0.019 3.677 0.00 0.00 +0.000 HD ATOM 14 C LIG 1 -0.880 -0.365 5.556 0.00 0.00 +0.421 C ATOM 15 O LIG 1 -0.966 -0.338 6.779 0.00 0.00 -0.225 OA BRANCH 14 16 ATOM 16 O LIG 1 0.189 -0.870 4.867 0.00 0.00 -0.441 OA BRANCH 16 17 ATOM 17 C LIG 1 1.256 -1.390 5.660 0.00 0.00 +0.138 C ATOM 18 C LIG 1 1.806 -0.263 6.534 0.00 0.00 +0.044 C ATOM 19 C LIG 1 2.332 -1.903 4.705 0.00 0.00 +0.044 C ATOM 20 C LIG 1 0.712 -2.530 6.520 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 6268 REMARK Name = DCSD006939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 0.890 1.866 0.00 0.00 +0.137 A ATOM 2 C LIG 1 0.226 0.940 3.197 0.00 0.00 +0.152 A ATOM 3 CL LIG 1 1.092 1.866 4.360 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.828 0.275 3.712 0.00 0.00 -0.182 NA ATOM 5 C LIG 1 -1.525 -0.461 2.825 0.00 0.00 +0.322 A ATOM 6 N LIG 1 -1.275 -0.591 1.508 0.00 0.00 -0.182 NA ATOM 7 C LIG 1 -0.207 0.101 1.060 0.00 0.00 +0.152 A ATOM 8 CL LIG 1 0.082 -0.091 -0.625 0.00 0.00 -0.061 Cl ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 1.746 1.632 1.340 0.00 0.00 +0.392 C ATOM 10 O LIG 1 1.569 2.831 0.906 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 2.898 1.057 1.333 0.00 0.00 -0.240 OA ENDBRANCH 1 9 BRANCH 5 12 ATOM 12 O LIG 1 -2.608 -1.152 3.315 0.00 0.00 -0.443 OA ATOM 13 C LIG 1 -2.872 -1.015 4.704 0.00 0.00 +0.256 C ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 6269 REMARK Name = DCSD006940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.433 -0.289 4.380 0.00 0.00 +0.056 C ATOM 2 C LIG 1 -0.240 0.294 5.634 0.00 0.00 +0.017 C ATOM 3 C LIG 1 1.954 -0.141 4.531 0.00 0.00 +0.017 C ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 -0.024 0.475 3.214 0.00 0.00 -0.275 NA ATOM 5 C LIG 1 -1.474 0.671 3.256 0.00 0.00 +0.072 C ATOM 6 C LIG 1 -1.809 1.042 1.819 0.00 0.00 +0.019 C ATOM 7 C LIG 1 -0.697 0.421 0.978 0.00 0.00 +0.019 C ATOM 8 C LIG 1 0.220 -0.269 1.977 0.00 0.00 +0.072 C ENDBRANCH 1 4 BRANCH 1 9 ATOM 9 C LIG 1 0.032 -1.770 4.242 0.00 0.00 +0.129 C BRANCH 9 10 ATOM 10 C LIG 1 -0.069 -2.666 5.487 0.00 0.00 +0.366 C ATOM 11 O LIG 1 -1.229 -3.122 5.703 0.00 0.00 -0.246 OA ATOM 12 O LIG 1 0.996 -2.857 6.134 0.00 0.00 -0.246 OA ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 6270 REMARK Name = DCSD006941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.441 -3.895 6.493 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -3.943 -2.815 7.223 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -2.987 -1.972 6.656 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.529 -2.209 5.360 0.00 0.00 +0.083 A ATOM 5 C LIG 1 -3.027 -3.288 4.630 0.00 0.00 +0.017 A ATOM 6 C LIG 1 -3.983 -4.131 5.197 0.00 0.00 +0.001 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.142 N ATOM 8 H LIG 1 -1.229 -0.595 5.339 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.425 C ATOM 10 O LIG 1 -1.248 -2.304 2.643 0.00 0.00 -0.224 OA BRANCH 9 11 ATOM 11 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 0.560 -0.398 2.071 0.00 0.00 +0.138 C ATOM 13 C LIG 1 1.350 -1.693 1.891 0.00 0.00 +0.044 C ATOM 14 C LIG 1 1.500 0.806 2.093 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -0.489 -0.242 0.971 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 3 16 ATOM 16 C LIG 1 -2.477 -0.839 7.451 0.00 0.00 +0.389 C ATOM 17 O LIG 1 -3.086 0.292 7.372 0.00 0.00 -0.240 OA ATOM 18 O LIG 1 -1.443 -1.022 8.193 0.00 0.00 -0.240 OA ENDBRANCH 3 16 TORSDOF 4 ENDMDL MODEL 6271 REMARK Name = DCSD006942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.694 -0.333 1.287 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.180 -1.014 2.402 0.00 0.00 +0.008 A ATOM 3 C LIG 1 1.343 -1.894 3.095 0.00 0.00 +0.094 A ATOM 4 C LIG 1 1.837 -2.622 4.275 0.00 0.00 +0.348 A ATOM 5 O LIG 1 0.950 -3.455 4.881 0.00 0.00 -0.407 OA ATOM 6 C LIG 1 -0.314 -3.579 4.395 0.00 0.00 +0.209 A ATOM 7 N LIG 1 -0.815 -2.974 3.370 0.00 0.00 -0.215 NA ATOM 8 C LIG 1 -1.116 -4.541 5.212 0.00 0.00 +0.095 C ATOM 9 O LIG 1 2.984 -2.482 4.680 0.00 0.00 -0.244 OA ATOM 10 C LIG 1 0.028 -2.098 2.685 0.00 0.00 +0.090 A ATOM 11 C LIG 1 -0.451 -1.410 1.565 0.00 0.00 +0.019 A ATOM 12 C LIG 1 0.379 -0.530 0.869 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 6272 REMARK Name = DCSD006943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.028 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.055 A ATOM 3 BR LIG 1 3.214 -0.175 3.851 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.106 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.117 A ATOM 7 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.110 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 -0.072 0.130 -0.307 0.00 0.00 -0.099 N ATOM 9 H LIG 1 -1.083 0.221 -0.508 0.00 0.00 +0.000 HD BRANCH 8 10 ATOM 10 S LIG 1 0.879 -0.373 -1.653 0.00 0.00 +0.075 S ATOM 11 O LIG 1 2.251 -0.617 -1.255 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 0.581 0.495 -2.778 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 0.123 -1.945 -2.001 0.00 0.00 +0.202 C ENDBRANCH 8 10 ENDBRANCH 7 8 TORSDOF 2 ENDMDL MODEL 6273 REMARK Name = DCSD006944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.747 -1.102 4.421 0.00 0.00 +0.093 S ATOM 2 O LIG 1 3.014 -1.624 4.919 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 1.304 0.213 4.870 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 1.887 -1.037 -0.112 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.675 -1.944 0.597 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.631 -1.965 1.991 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.127 A ATOM 8 C LIG 1 1.012 -0.172 1.967 0.00 0.00 +0.020 A ATOM 9 C LIG 1 1.055 -0.151 0.573 0.00 0.00 +0.001 A ENDBRANCH 1 7 BRANCH 1 10 ATOM 10 N LIG 1 0.489 -2.232 4.750 0.00 0.00 -0.095 N ATOM 11 H LIG 1 -0.459 -1.841 4.827 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 C LIG 1 0.559 -3.524 4.124 0.00 0.00 +0.111 A ATOM 13 C LIG 1 -0.446 -3.962 3.276 0.00 0.00 +0.117 A ATOM 14 N LIG 1 -0.443 -5.163 2.655 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 0.621 -5.961 2.898 0.00 0.00 +0.106 A ATOM 16 C LIG 1 1.676 -5.617 3.728 0.00 0.00 +0.055 A ATOM 17 BR LIG 1 3.119 -6.796 4.004 0.00 0.00 -0.047 Br ATOM 18 C LIG 1 1.637 -4.373 4.348 0.00 0.00 +0.028 A ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 6274 REMARK Name = DCSD006945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.011 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.104 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.122 A ATOM 4 BR LIG 1 1.021 -2.317 5.126 0.00 0.00 -0.028 Br ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.116 A ATOM 7 BR LIG 1 -2.223 -1.818 0.670 0.00 0.00 -0.028 Br ATOM 8 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.026 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 2.887 -0.239 3.605 0.00 0.00 +0.390 C ATOM 10 O LIG 1 3.953 -0.933 3.406 0.00 0.00 -0.240 OA ATOM 11 O LIG 1 2.858 0.776 4.396 0.00 0.00 -0.240 OA ENDBRANCH 2 9 TORSDOF 1 ENDMDL MODEL 6275 REMARK Name = DCSD006946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.140 A ATOM 3 CL LIG 1 -2.087 -1.814 0.817 0.00 0.00 -0.061 Cl ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.146 A ATOM 6 CL LIG 1 0.935 -2.273 4.953 0.00 0.00 -0.061 Cl ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.119 A ATOM 8 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.069 A ATOM 9 CL LIG 1 2.469 1.055 0.911 0.00 0.00 -0.082 Cl ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 2.876 -0.272 3.647 0.00 0.00 +0.391 C ATOM 11 O LIG 1 2.839 0.729 4.454 0.00 0.00 -0.240 OA ATOM 12 O LIG 1 3.933 -0.980 3.463 0.00 0.00 -0.240 OA ENDBRANCH 7 10 TORSDOF 1 ENDMDL MODEL 6276 REMARK Name = DCSD006947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.160 5.587 0.917 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -1.325 4.205 0.812 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -0.552 3.478 -0.093 0.00 0.00 +0.041 A ATOM 4 C LIG 1 0.384 4.132 -0.894 0.00 0.00 +0.141 A ATOM 5 F LIG 1 1.130 3.443 -1.770 0.00 0.00 -0.204 F ATOM 6 C LIG 1 0.548 5.513 -0.789 0.00 0.00 +0.030 A ATOM 7 C LIG 1 -0.224 6.240 0.116 0.00 0.00 +0.002 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.731 2.012 -0.203 0.00 0.00 +0.056 C ATOM 9 N LIG 1 0.242 1.210 -0.519 0.00 0.00 -0.270 NA ATOM 10 C LIG 1 -0.322 -0.155 -0.488 0.00 0.00 +0.154 C ATOM 11 C LIG 1 0.278 -1.013 -1.601 0.00 0.00 +0.053 C ATOM 12 C LIG 1 1.582 -1.516 -1.007 0.00 0.00 +0.096 C ATOM 13 N LIG 1 1.294 -1.594 0.406 0.00 0.00 -0.276 N ATOM 14 C LIG 1 2.160 -2.313 1.316 0.00 0.00 +0.115 C ATOM 15 C LIG 1 -1.828 0.009 -0.567 0.00 0.00 +0.038 C ATOM 16 C LIG 1 0.194 -0.822 0.780 0.00 0.00 +0.246 C ATOM 17 O LIG 1 -0.258 -0.657 1.904 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 -2.060 1.361 0.073 0.00 0.00 +0.048 C ENDBRANCH 3 8 BRANCH 1 21 ATOM 19 C LIG 1 -2.106 7.798 3.778 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -1.338 7.069 2.870 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.961 6.341 1.857 0.00 0.00 +0.028 A ATOM 22 C LIG 1 -3.352 6.342 1.751 0.00 0.00 +0.140 A ATOM 23 F LIG 1 -3.967 5.646 0.784 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -4.120 7.071 2.660 0.00 0.00 +0.030 A ATOM 25 C LIG 1 -3.496 7.799 3.673 0.00 0.00 +0.002 A ENDBRANCH 1 21 TORSDOF 2 ENDMDL MODEL 6277 REMARK Name = DCSD007026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.924 -0.691 -1.738 0.00 0.00 +0.112 A ATOM 2 S LIG 1 4.512 -0.769 -1.094 0.00 0.00 -0.032 S ATOM 3 C LIG 1 4.873 -1.864 -2.364 0.00 0.00 +0.222 A ATOM 4 N LIG 1 3.868 -2.120 -3.174 0.00 0.00 -0.122 NA ATOM 5 N LIG 1 2.725 -1.432 -2.807 0.00 0.00 -0.144 NA ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 6.118 -2.393 -2.474 0.00 0.00 -0.098 N ATOM 7 H LIG 1 6.853 -2.194 -1.785 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 6.349 -3.087 -3.195 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 1 9 ATOM 9 C LIG 1 1.880 0.187 -1.074 0.00 0.00 +0.048 C ATOM 10 C LIG 1 1.394 1.293 -2.014 0.00 0.00 +0.007 C ATOM 11 C LIG 1 0.702 -0.638 -0.548 0.00 0.00 +0.007 C ENDBRANCH 1 9 TORSDOF 2 ENDMDL MODEL 6278 REMARK Name = DCSD007027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.068 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.002 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.010 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.347 0.106 2.648 0.00 0.00 +0.090 A ATOM 8 N LIG 1 -1.608 0.151 2.087 0.00 0.00 -0.221 NA ATOM 9 C LIG 1 -2.426 0.744 2.928 0.00 0.00 +0.201 A ATOM 10 S LIG 1 -1.746 1.273 4.412 0.00 0.00 -0.048 S ATOM 11 C LIG 1 -0.226 0.664 3.904 0.00 0.00 +0.057 A BRANCH 9 12 ATOM 12 N LIG 1 -3.748 0.954 2.690 0.00 0.00 -0.100 N ATOM 13 H LIG 1 -4.341 1.463 3.354 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -4.183 0.695 1.797 0.00 0.00 +0.000 HD ENDBRANCH 9 12 ENDBRANCH 4 7 BRANCH 1 15 ATOM 15 C LIG 1 4.025 -2.220 -0.082 0.00 0.00 +0.100 C ATOM 16 N LIG 1 4.922 -2.698 -0.642 0.00 0.00 -0.191 NA ENDBRANCH 1 15 TORSDOF 3 ENDMDL MODEL 6279 REMARK Name = DCSD007028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.333 -2.093 2.336 0.00 0.00 +0.003 A ATOM 2 C LIG 1 0.743 -1.523 1.654 0.00 0.00 +0.034 A ATOM 3 C LIG 1 1.984 -1.412 2.279 0.00 0.00 -0.019 A ATOM 4 C LIG 1 3.150 -0.805 1.569 0.00 0.00 +0.031 C ATOM 5 C LIG 1 2.151 -1.870 3.586 0.00 0.00 -0.008 A ATOM 6 C LIG 1 1.076 -2.440 4.268 0.00 0.00 -0.022 A ATOM 7 C LIG 1 1.254 -2.931 5.664 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -0.166 -2.551 3.642 0.00 0.00 -0.004 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.538 -1.033 0.240 0.00 0.00 +0.186 C ATOM 10 N LIG 1 0.110 0.370 0.182 0.00 0.00 -0.126 NA ATOM 11 N LIG 1 -0.948 0.433 -0.482 0.00 0.00 -0.108 NA ATOM 12 C LIG 1 -1.300 -0.845 -0.864 0.00 0.00 +0.277 C ATOM 13 N LIG 1 -0.492 -1.795 -0.479 0.00 0.00 -0.189 NA BRANCH 12 14 ATOM 14 N LIG 1 -2.435 -1.068 -1.596 0.00 0.00 -0.085 N ATOM 15 H LIG 1 -2.996 -0.287 -1.849 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -2.658 -2.004 -1.848 0.00 0.00 +0.000 HD ENDBRANCH 12 14 ENDBRANCH 2 9 TORSDOF 2 ENDMDL MODEL 6280 REMARK Name = DCSD007029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.479 -1.532 -1.432 0.00 0.00 +0.041 A ATOM 2 C LIG 1 0.067 -2.247 -2.491 0.00 0.00 +0.166 A ATOM 3 O LIG 1 -0.538 -3.213 -3.241 0.00 0.00 -0.422 OA ATOM 4 C LIG 1 0.426 -3.580 -4.130 0.00 0.00 +0.329 A ATOM 5 N LIG 1 1.573 -2.946 -4.019 0.00 0.00 -0.192 NA ATOM 6 C LIG 1 1.359 -2.086 -2.970 0.00 0.00 +0.121 A ATOM 7 C LIG 1 2.195 -1.140 -2.360 0.00 0.00 +0.041 A ATOM 8 C LIG 1 1.679 -0.399 -1.287 0.00 0.00 +0.107 A ATOM 9 C LIG 1 0.368 -0.592 -0.834 0.00 0.00 +0.022 A ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 0.074 -4.546 -5.009 0.00 0.00 -0.068 N ATOM 11 H LIG 1 -0.876 -4.941 -5.033 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.709 -4.864 -5.754 0.00 0.00 +0.000 HD ENDBRANCH 4 10 BRANCH 8 13 ATOM 13 S LIG 1 2.694 0.789 -0.501 0.00 0.00 +0.009 S ATOM 14 O LIG 1 1.844 1.781 0.141 0.00 0.00 -0.169 OA ATOM 15 O LIG 1 3.707 1.211 -1.456 0.00 0.00 -0.169 OA BRANCH 13 16 ATOM 16 C LIG 1 3.506 -0.117 0.795 0.00 0.00 +0.156 C ATOM 17 C LIG 1 4.438 0.769 1.591 0.00 0.00 +0.028 C ENDBRANCH 13 16 ENDBRANCH 8 13 TORSDOF 3 ENDMDL MODEL 6281 REMARK Name = DCSD007030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.343 -4.549 1.245 0.00 0.00 +0.054 A ATOM 2 S LIG 1 2.119 -6.170 1.759 0.00 0.00 -0.048 S ATOM 3 C LIG 1 1.864 -6.626 0.124 0.00 0.00 +0.200 A ATOM 4 N LIG 1 1.933 -5.665 -0.770 0.00 0.00 -0.224 NA ATOM 5 C LIG 1 2.207 -4.475 -0.126 0.00 0.00 +0.084 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 1.609 -7.929 -0.170 0.00 0.00 -0.100 N ATOM 7 H LIG 1 1.518 -8.639 0.565 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 1.405 -8.235 -1.127 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 2.328 -3.228 -0.953 0.00 0.00 +0.119 C BRANCH 9 10 ATOM 10 N LIG 1 1.146 -2.374 -0.832 0.00 0.00 -0.268 NA ATOM 11 C LIG 1 0.035 -2.919 -1.626 0.00 0.00 +0.072 C ATOM 12 C LIG 1 -1.235 -2.066 -1.464 0.00 0.00 +0.016 C ATOM 13 C LIG 1 -2.377 -2.628 -2.309 0.00 0.00 +0.001 C ATOM 14 C LIG 1 -0.955 -0.606 -1.835 0.00 0.00 +0.003 C ATOM 15 C LIG 1 0.253 -0.081 -1.065 0.00 0.00 +0.017 C ATOM 16 C LIG 1 1.464 -0.998 -1.237 0.00 0.00 +0.072 C ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 3 ENDMDL MODEL 6282 REMARK Name = DCSD007031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.001 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.022 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.032 -2.220 -0.086 0.00 0.00 +0.090 A ATOM 8 N LIG 1 4.728 -3.291 0.442 0.00 0.00 -0.221 NA ATOM 9 C LIG 1 5.688 -3.625 -0.392 0.00 0.00 +0.201 A ATOM 10 S LIG 1 5.812 -2.694 -1.828 0.00 0.00 -0.048 S ATOM 11 C LIG 1 4.472 -1.759 -1.308 0.00 0.00 +0.057 A BRANCH 9 12 ATOM 12 N LIG 1 6.565 -4.642 -0.181 0.00 0.00 -0.100 N ATOM 13 H LIG 1 7.330 -4.838 -0.836 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 6.555 -5.191 0.685 0.00 0.00 +0.000 HD ENDBRANCH 9 12 ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 C LIG 1 -0.389 0.130 2.674 0.00 0.00 +0.026 C BRANCH 15 16 ATOM 16 C LIG 1 -0.148 1.614 2.992 0.00 0.00 +0.005 C ATOM 17 C LIG 1 -1.339 2.247 3.694 0.00 0.00 +0.000 C ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 4 ENDMDL MODEL 6283 REMARK Name = DCSD007032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.317 -2.104 2.351 0.00 0.00 +0.006 A ATOM 2 C LIG 1 0.743 -1.523 1.654 0.00 0.00 +0.041 A ATOM 3 C LIG 1 1.991 -1.396 2.262 0.00 0.00 +0.043 A ATOM 4 C LIG 1 2.181 -1.850 3.567 0.00 0.00 +0.172 A ATOM 5 C LIG 1 1.122 -2.432 4.264 0.00 0.00 +0.172 A ATOM 6 C LIG 1 -0.127 -2.559 3.656 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.538 -1.033 0.240 0.00 0.00 +0.187 C ATOM 8 N LIG 1 1.420 -1.701 -0.725 0.00 0.00 -0.126 NA ATOM 9 N LIG 1 2.055 -0.824 -1.352 0.00 0.00 -0.108 NA ATOM 10 C LIG 1 1.691 0.412 -0.861 0.00 0.00 +0.277 C ATOM 11 N LIG 1 0.803 0.405 0.096 0.00 0.00 -0.189 NA BRANCH 10 12 ATOM 12 N LIG 1 2.250 1.556 -1.365 0.00 0.00 -0.085 N ATOM 13 H LIG 1 2.920 1.473 -2.095 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 1.966 2.429 -0.982 0.00 0.00 +0.000 HD ENDBRANCH 10 12 ENDBRANCH 2 7 BRANCH 4 15 ATOM 15 O LIG 1 3.405 -1.720 4.151 0.00 0.00 -0.468 OA ATOM 16 C LIG 1 4.434 -1.114 3.371 0.00 0.00 +0.253 C ENDBRANCH 4 15 BRANCH 5 17 ATOM 17 O LIG 1 1.294 -2.880 5.539 0.00 0.00 -0.468 OA ATOM 18 C LIG 1 0.161 -3.461 6.180 0.00 0.00 +0.253 C ENDBRANCH 5 17 TORSDOF 4 ENDMDL MODEL 6284 REMARK Name = DCSD007033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.075 -2.243 -0.112 0.00 0.00 +0.061 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.023 -2.441 1.304 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.017 A ATOM 4 C LIG 1 2.738 -0.248 0.584 0.00 0.00 -0.003 A ATOM 5 C LIG 1 1.658 0.324 1.256 0.00 0.00 +0.011 A ATOM 6 C LIG 1 0.760 -0.486 1.951 0.00 0.00 +0.058 A ATOM 7 CL LIG 1 -0.572 0.220 2.780 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 0.943 -1.869 1.975 0.00 0.00 +0.011 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 C LIG 1 5.224 -2.640 0.794 0.00 0.00 +0.034 A ATOM 10 S LIG 1 6.621 -1.654 0.916 0.00 0.00 -0.052 S ATOM 11 C LIG 1 7.287 -2.776 2.030 0.00 0.00 +0.200 A ATOM 12 N LIG 1 6.548 -3.825 2.316 0.00 0.00 -0.220 NA ATOM 13 C LIG 1 5.365 -3.745 1.607 0.00 0.00 +0.103 A BRANCH 11 14 ATOM 14 N LIG 1 8.518 -2.541 2.555 0.00 0.00 -0.100 N ATOM 15 H LIG 1 9.041 -1.685 2.340 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 8.931 -3.162 3.259 0.00 0.00 +0.000 HD ENDBRANCH 11 14 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 6285 REMARK Name = DCSD007034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.218 -1.359 -4.137 0.00 0.00 +0.112 A ATOM 2 S LIG 1 2.885 -1.853 -5.745 0.00 0.00 -0.032 S ATOM 3 C LIG 1 4.582 -1.959 -5.966 0.00 0.00 +0.222 A ATOM 4 N LIG 1 5.297 -1.644 -4.907 0.00 0.00 -0.122 NA ATOM 5 N LIG 1 4.497 -1.294 -3.834 0.00 0.00 -0.144 NA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 2.079 -1.040 -3.193 0.00 0.00 +0.048 C ATOM 7 C LIG 1 2.038 -1.991 -1.982 0.00 0.00 +0.006 C ATOM 8 C LIG 1 0.868 -1.670 -1.054 0.00 0.00 +0.000 C ATOM 9 C LIG 1 0.885 -0.210 -0.611 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.921 0.740 -1.805 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.091 0.430 -2.736 0.00 0.00 +0.006 C ENDBRANCH 1 6 BRANCH 3 12 ATOM 12 N LIG 1 5.091 -2.343 -7.165 0.00 0.00 -0.098 N ATOM 13 H LIG 1 4.487 -2.532 -7.973 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 6.102 -2.369 -7.340 0.00 0.00 +0.000 HD ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 6286 REMARK Name = DCSD007035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.742 -2.756 0.427 0.00 0.00 +0.169 A ATOM 2 S LIG 1 -1.097 -4.434 0.382 0.00 0.00 -0.024 S ATOM 3 C LIG 1 -1.595 -4.278 2.016 0.00 0.00 +0.222 A ATOM 4 N LIG 1 -1.489 -3.063 2.511 0.00 0.00 -0.122 NA ATOM 5 N LIG 1 -0.990 -2.171 1.579 0.00 0.00 -0.136 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 0.573 -0.528 -2.105 0.00 0.00 +0.044 A ATOM 7 C LIG 1 0.510 -1.752 -2.729 0.00 0.00 +0.180 A ATOM 8 O LIG 1 0.025 -2.696 -1.880 0.00 0.00 -0.448 OA ATOM 9 C LIG 1 -0.223 -2.068 -0.701 0.00 0.00 +0.171 A ATOM 10 C LIG 1 0.097 -0.733 -0.788 0.00 0.00 +0.043 A ENDBRANCH 1 9 BRANCH 3 11 ATOM 11 N LIG 1 -2.054 -5.360 2.695 0.00 0.00 -0.098 N ATOM 12 H LIG 1 -2.071 -6.296 2.273 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 -2.314 -5.305 3.687 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 2 ENDMDL MODEL 6287 REMARK Name = DCSD007036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.457 2.838 5.266 0.00 0.00 +0.054 A ATOM 2 S LIG 1 -1.891 3.769 6.590 0.00 0.00 -0.048 S ATOM 3 C LIG 1 -1.095 4.813 5.484 0.00 0.00 +0.200 A ATOM 4 N LIG 1 -1.219 4.519 4.208 0.00 0.00 -0.224 NA ATOM 5 C LIG 1 -2.000 3.386 4.085 0.00 0.00 +0.084 A ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 -0.389 5.872 5.960 0.00 0.00 -0.100 N ATOM 7 H LIG 1 -0.279 6.037 6.966 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 0.139 6.492 5.336 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 5 9 ATOM 9 C LIG 1 -2.277 2.857 2.708 0.00 0.00 +0.119 C BRANCH 9 10 ATOM 10 N LIG 1 -1.046 2.510 1.997 0.00 0.00 -0.268 NA ATOM 11 C LIG 1 -0.509 1.235 2.493 0.00 0.00 +0.072 C ATOM 12 C LIG 1 0.805 0.881 1.794 0.00 0.00 +0.017 C ATOM 13 C LIG 1 0.636 0.849 0.279 0.00 0.00 +0.003 C ATOM 14 C LIG 1 0.002 2.144 -0.214 0.00 0.00 +0.017 C ATOM 15 C LIG 1 -1.287 2.458 0.548 0.00 0.00 +0.072 C ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 3 ENDMDL MODEL 6288 REMARK Name = DCSD007037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.138 1.451 -1.533 0.00 0.00 -0.000 A ATOM 2 C LIG 1 1.277 1.089 -0.192 0.00 0.00 -0.002 A ATOM 3 C LIG 1 0.326 0.244 0.350 0.00 0.00 +0.006 A ATOM 4 C LIG 1 0.193 -0.312 1.735 0.00 0.00 +0.106 C ATOM 5 C LIG 1 -1.090 -1.116 1.536 0.00 0.00 +0.082 C ATOM 6 N LIG 1 -1.605 -1.063 0.344 0.00 0.00 -0.248 NA ATOM 7 C LIG 1 -0.753 -0.231 -0.406 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -0.897 0.125 -1.736 0.00 0.00 +0.019 A ATOM 9 C LIG 1 0.061 0.973 -2.299 0.00 0.00 +0.002 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -0.029 0.828 2.631 0.00 0.00 +0.077 A ATOM 11 N LIG 1 -1.054 1.706 2.334 0.00 0.00 -0.225 NA ATOM 12 C LIG 1 -1.083 2.650 3.248 0.00 0.00 +0.200 A ATOM 13 S LIG 1 0.094 2.545 4.493 0.00 0.00 -0.048 S ATOM 14 C LIG 1 0.703 1.118 3.763 0.00 0.00 +0.054 A BRANCH 12 15 ATOM 15 N LIG 1 -1.973 3.678 3.260 0.00 0.00 -0.100 N ATOM 16 H LIG 1 -1.930 4.420 3.967 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 -2.661 3.803 2.509 0.00 0.00 +0.000 HD ENDBRANCH 12 15 ENDBRANCH 4 10 TORSDOF 2 ENDMDL MODEL 6289 REMARK Name = DCSD007038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.002 A ATOM 2 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.065 A ATOM 4 CL LIG 1 -2.098 -1.805 -0.596 0.00 0.00 -0.082 Cl ATOM 5 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.060 A ATOM 6 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.048 S ATOM 7 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.201 A ATOM 8 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.221 NA ATOM 9 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.090 A ATOM 10 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.020 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -0.199 -3.947 -5.917 0.00 0.00 -0.100 N ATOM 12 H LIG 1 -1.031 -4.532 -6.053 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.475 -3.926 -6.690 0.00 0.00 +0.000 HD ENDBRANCH 7 11 TORSDOF 1 ENDMDL MODEL 6290 REMARK Name = DCSD007039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.015 A ATOM 2 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.089 A ATOM 3 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.222 NA ATOM 4 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.201 A ATOM 5 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.048 S ATOM 6 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.004 A ATOM 8 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 -0.025 A ATOM 9 C LIG 1 -0.104 0.162 0.361 0.00 0.00 +0.031 C ATOM 10 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 -0.024 A ATOM 11 C LIG 1 2.331 0.878 -1.082 0.00 0.00 +0.031 C ENDROOT BRANCH 4 12 ATOM 12 N LIG 1 -0.199 -3.947 -5.916 0.00 0.00 -0.100 N ATOM 13 H LIG 1 -1.031 -4.532 -6.052 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 0.474 -3.926 -6.690 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 1 ENDMDL MODEL 6291 REMARK Name = DCSD007040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.604 -0.100 1.104 0.00 0.00 +0.192 C ATOM 2 S LIG 1 2.470 -1.706 0.403 0.00 0.00 -0.075 S ATOM 3 C LIG 1 0.757 -1.802 0.945 0.00 0.00 +0.091 C ATOM 4 C LIG 1 0.347 -0.341 0.984 0.00 0.00 +0.140 C ATOM 5 N LIG 1 1.491 0.491 1.403 0.00 0.00 -0.247 NA ENDROOT BRANCH 1 6 ATOM 6 N LIG 1 3.866 0.379 1.293 0.00 0.00 -0.101 N ATOM 7 H LIG 1 4.639 -0.186 1.014 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 3.979 1.281 1.704 0.00 0.00 +0.000 HD ENDBRANCH 1 6 TORSDOF 1 ENDMDL MODEL 6292 REMARK Name = DCSD007041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.037 A ATOM 2 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.140 A ATOM 3 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.057 A ATOM 4 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.092 A ATOM 5 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.201 A ATOM 7 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.048 S ATOM 8 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.050 A ATOM 9 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.011 A ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 -0.200 -3.947 -5.917 0.00 0.00 -0.100 N ATOM 11 H LIG 1 -1.032 -4.531 -6.052 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.472 -3.925 -6.691 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 2 13 ATOM 13 O LIG 1 2.232 0.794 -1.115 0.00 0.00 -0.475 OA BRANCH 13 14 ATOM 14 C LIG 1 1.662 1.811 -0.293 0.00 0.00 +0.205 C ATOM 15 C LIG 1 2.508 3.062 -0.399 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 2 13 TORSDOF 3 ENDMDL MODEL 6293 REMARK Name = DCSD007042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.806 0.599 1.912 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -1.636 0.263 2.985 0.00 0.00 -0.001 A ATOM 3 C LIG 1 -2.293 -0.951 2.942 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -3.217 -1.573 3.904 0.00 0.00 +0.139 C ATOM 5 C LIG 1 -3.532 -2.880 3.199 0.00 0.00 +0.326 C ATOM 6 O LIG 1 -2.862 -2.984 1.981 0.00 0.00 -0.424 OA ATOM 7 O LIG 1 -4.279 -3.744 3.636 0.00 0.00 -0.249 OA ATOM 8 C LIG 1 -2.137 -1.811 1.871 0.00 0.00 +0.145 A ATOM 9 C LIG 1 -1.322 -1.502 0.798 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -0.650 -0.278 0.825 0.00 0.00 +0.003 A ENDROOT TORSDOF 0 ENDMDL MODEL 6294 REMARK Name = DCSD007043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.037 A ATOM 2 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.140 A ATOM 3 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.057 A ATOM 4 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.092 A ATOM 5 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.201 A ATOM 7 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.048 S ATOM 8 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.050 A ATOM 9 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.011 A ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 -0.200 -3.947 -5.917 0.00 0.00 -0.100 N ATOM 11 H LIG 1 -1.032 -4.531 -6.052 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.472 -3.925 -6.691 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 2 13 ATOM 13 O LIG 1 2.232 0.794 -1.115 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 1.874 1.365 0.142 0.00 0.00 +0.253 C ENDBRANCH 2 13 TORSDOF 2 ENDMDL MODEL 6295 REMARK Name = DCSD007044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 -0.021 A ATOM 3 C LIG 1 -0.081 0.174 0.358 0.00 0.00 +0.031 C ATOM 4 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.050 A ATOM 6 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.048 S ATOM 7 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.201 A ATOM 8 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.222 NA ATOM 9 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.089 A ATOM 10 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.019 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -0.200 -3.946 -5.917 0.00 0.00 -0.100 N ATOM 12 H LIG 1 -1.032 -4.531 -6.053 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 0.473 -3.924 -6.691 0.00 0.00 +0.000 HD ENDBRANCH 7 11 TORSDOF 1 ENDMDL MODEL 6296 REMARK Name = DCSD007045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.201 1.090 -1.415 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.326 1.093 -2.251 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -3.126 -0.059 -2.289 0.00 0.00 +0.075 A ATOM 4 C LIG 1 -4.293 -0.489 -2.950 0.00 0.00 +0.211 A ATOM 5 N LIG 1 -4.642 -1.734 -2.610 0.00 0.00 -0.059 NA ATOM 6 O LIG 1 -3.680 -2.147 -1.696 0.00 0.00 -0.352 OA ATOM 7 C LIG 1 -2.777 -1.146 -1.507 0.00 0.00 +0.178 A ATOM 8 C LIG 1 -1.668 -1.184 -0.666 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -0.880 -0.029 -0.638 0.00 0.00 +0.003 A ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 -4.958 0.307 -3.826 0.00 0.00 -0.104 N ATOM 11 H LIG 1 -5.834 0.009 -4.270 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -4.663 1.274 -4.009 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 1 ENDMDL MODEL 6297 REMARK Name = DCSD007046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.657 0.940 2.974 0.00 0.00 +0.112 A ATOM 2 S LIG 1 2.660 2.627 3.289 0.00 0.00 -0.032 S ATOM 3 C LIG 1 4.298 2.624 2.781 0.00 0.00 +0.222 A ATOM 4 N LIG 1 4.762 1.447 2.417 0.00 0.00 -0.122 NA ATOM 5 N LIG 1 3.799 0.460 2.530 0.00 0.00 -0.144 NA ENDROOT BRANCH 3 6 ATOM 6 N LIG 1 5.013 3.779 2.776 0.00 0.00 -0.098 N ATOM 7 H LIG 1 4.614 4.662 3.116 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 6.007 3.799 2.523 0.00 0.00 +0.000 HD ENDBRANCH 3 6 BRANCH 1 9 ATOM 9 C LIG 1 1.391 0.123 3.214 0.00 0.00 +0.048 C BRANCH 9 10 ATOM 10 C LIG 1 1.600 -0.964 4.292 0.00 0.00 +0.006 C ATOM 11 C LIG 1 2.024 -0.400 5.643 0.00 0.00 +0.000 C ENDBRANCH 9 10 BRANCH 9 12 ATOM 12 C LIG 1 0.861 -0.517 1.912 0.00 0.00 +0.006 C ATOM 13 C LIG 1 0.530 0.504 0.829 0.00 0.00 +0.000 C ENDBRANCH 9 12 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 6298 REMARK Name = DCSD007047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.184 0.141 -1.141 0.00 0.00 +0.362 C ATOM 2 O LIG 1 -0.364 0.090 -2.347 0.00 0.00 -0.249 OA ATOM 3 N LIG 1 0.023 -0.885 -0.271 0.00 0.00 +0.006 N ATOM 4 H LIG 1 0.056 -1.867 -0.520 0.00 0.00 +0.000 HD ATOM 5 C LIG 1 0.178 -0.389 0.984 0.00 0.00 +0.480 C ATOM 6 N LIG 1 0.097 0.907 1.068 0.00 0.00 -0.081 NA ATOM 7 C LIG 1 -0.148 1.390 -0.308 0.00 0.00 +0.325 C ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 0.398 -1.254 2.015 0.00 0.00 +0.147 N ATOM 9 H LIG 1 0.439 -2.230 1.819 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 0.511 -0.883 2.933 0.00 0.00 +0.000 HD ENDBRANCH 5 8 TORSDOF 1 ENDMDL MODEL 6299 REMARK Name = DCSD007048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.494 1.581 -0.102 0.00 0.00 +0.014 C ATOM 2 C LIG 1 1.607 0.655 0.246 0.00 0.00 +0.025 C ATOM 3 C LIG 1 0.857 -0.655 0.261 0.00 0.00 +0.141 C ATOM 4 N LIG 1 -0.397 -0.498 -0.017 0.00 0.00 -0.324 N ATOM 5 C LIG 1 -1.492 -1.467 -0.118 0.00 0.00 +0.130 C ATOM 6 C LIG 1 -0.633 0.876 -0.243 0.00 0.00 +0.038 C ATOM 7 C LIG 1 -1.968 1.438 -0.590 0.00 0.00 +0.050 C ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.532 -1.930 0.564 0.00 0.00 +0.403 C ATOM 9 O LIG 1 1.052 -2.981 0.012 0.00 0.00 -0.239 OA ATOM 10 O LIG 1 2.539 -1.875 1.352 0.00 0.00 -0.239 OA ENDBRANCH 3 8 TORSDOF 1 ENDMDL MODEL 6300 REMARK Name = DCSD007049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.009 A ATOM 2 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.051 A ATOM 3 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.048 S ATOM 4 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.201 A ATOM 5 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.101 A ATOM 7 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.086 A ATOM 8 CL LIG 1 3.069 -0.379 -3.808 0.00 0.00 -0.080 Cl ATOM 9 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.070 A ATOM 10 CL LIG 1 2.428 1.046 -0.929 0.00 0.00 -0.081 Cl ATOM 11 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.013 A ENDROOT BRANCH 4 12 ATOM 12 N LIG 1 -0.198 -3.948 -5.916 0.00 0.00 -0.100 N ATOM 13 H LIG 1 -1.030 -4.533 -6.052 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 0.476 -3.928 -6.689 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 1 ENDMDL MODEL 6301 REMARK Name = DCSD007050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.389 0.131 2.674 0.00 0.00 +0.073 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.005 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 4 C LIG 1 4.074 -2.244 -0.111 0.00 0.00 +0.031 C ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.005 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.004 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.016 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 C LIG 1 -0.328 1.643 2.755 0.00 0.00 +0.072 A ATOM 10 N LIG 1 -0.694 2.374 1.642 0.00 0.00 -0.226 NA ATOM 11 C LIG 1 -0.568 3.654 1.915 0.00 0.00 +0.200 A ATOM 12 S LIG 1 -0.014 4.049 3.490 0.00 0.00 -0.048 S ATOM 13 C LIG 1 0.069 2.375 3.854 0.00 0.00 +0.053 A BRANCH 11 14 ATOM 14 N LIG 1 -0.847 4.655 1.038 0.00 0.00 -0.100 N ATOM 15 H LIG 1 -0.690 5.640 1.277 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -1.135 4.461 0.073 0.00 0.00 +0.000 HD ENDBRANCH 11 14 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 6302 REMARK Name = DCSD007051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.032 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.140 A ATOM 3 F LIG 1 3.957 -2.181 -0.039 0.00 0.00 -0.204 F ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.033 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.142 A ATOM 7 F LIG 1 -0.279 0.073 2.587 0.00 0.00 -0.204 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.032 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.761 -1.102 4.111 0.00 0.00 +0.092 A ATOM 10 N LIG 1 0.565 -1.134 4.802 0.00 0.00 -0.221 NA ATOM 11 C LIG 1 0.819 -1.147 6.091 0.00 0.00 +0.201 A ATOM 12 S LIG 1 2.474 -1.121 6.545 0.00 0.00 -0.048 S ATOM 13 C LIG 1 2.903 -1.092 4.884 0.00 0.00 +0.057 A BRANCH 11 14 ATOM 14 N LIG 1 -0.135 -1.179 7.059 0.00 0.00 -0.100 N ATOM 15 H LIG 1 0.107 -1.140 8.056 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -1.135 -1.147 6.832 0.00 0.00 +0.000 HD ENDBRANCH 11 14 ENDBRANCH 5 9 TORSDOF 2 ENDMDL MODEL 6303 REMARK Name = DCSD007052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.780 -1.112 4.114 0.00 0.00 +0.085 A ATOM 2 N LIG 1 2.340 -0.092 4.858 0.00 0.00 -0.222 NA ATOM 3 C LIG 1 2.188 -0.364 6.135 0.00 0.00 +0.200 A ATOM 4 S LIG 1 1.381 -1.831 6.512 0.00 0.00 -0.053 S ATOM 5 C LIG 1 1.212 -2.142 4.834 0.00 0.00 +0.028 A ATOM 6 C LIG 1 0.533 -3.374 4.380 0.00 0.00 +0.040 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.005 A ATOM 8 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 9 C LIG 1 4.075 -2.243 -0.112 0.00 0.00 +0.031 C ATOM 10 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 11 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.014 A ATOM 12 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.020 A ATOM 13 C LIG 1 -0.408 0.141 2.641 0.00 0.00 +0.031 C ATOM 14 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDBRANCH 1 11 BRANCH 3 15 ATOM 15 N LIG 1 2.625 0.432 7.146 0.00 0.00 -0.100 N ATOM 16 H LIG 1 2.526 0.157 8.129 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 3.153 1.293 6.964 0.00 0.00 +0.000 HD ENDBRANCH 3 15 TORSDOF 2 ENDMDL MODEL 6304 REMARK Name = DCSD007053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.406 -2.189 4.689 0.00 0.00 +0.251 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.824 -1.805 4.996 0.00 0.00 +0.111 A ATOM 3 N LIG 1 4.736 -1.782 3.959 0.00 0.00 -0.222 NA ATOM 4 C LIG 1 5.910 -1.428 4.433 0.00 0.00 +0.200 A ATOM 5 S LIG 1 5.989 -1.108 6.118 0.00 0.00 -0.048 S ATOM 6 C LIG 1 4.316 -1.468 6.239 0.00 0.00 +0.057 A BRANCH 4 7 ATOM 7 N LIG 1 7.035 -1.304 3.680 0.00 0.00 -0.100 N ATOM 8 H LIG 1 7.941 -1.071 4.100 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 7.041 -1.532 2.680 0.00 0.00 +0.000 HD ENDBRANCH 4 7 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 O LIG 1 1.759 -1.098 4.036 0.00 0.00 -0.469 OA BRANCH 10 14 ATOM 11 C LIG 1 -2.237 -1.597 3.033 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.586 -0.401 2.730 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -0.243 -0.234 3.067 0.00 0.00 +0.037 A ATOM 14 C LIG 1 0.449 -1.262 3.706 0.00 0.00 +0.139 A ATOM 15 C LIG 1 -0.202 -2.458 4.009 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -1.545 -2.626 3.672 0.00 0.00 +0.003 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6305 REMARK Name = DCSD007054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.986 -2.287 2.773 0.00 0.00 +0.061 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.004 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.018 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.008 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.022 A ATOM 7 C LIG 1 -0.391 0.128 2.674 0.00 0.00 +0.031 C ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.004 A ENDBRANCH 1 4 BRANCH 1 9 ATOM 9 C LIG 1 4.962 -1.297 3.376 0.00 0.00 +0.034 A ATOM 10 S LIG 1 6.479 -1.003 2.633 0.00 0.00 -0.052 S ATOM 11 C LIG 1 6.845 0.118 3.880 0.00 0.00 +0.200 A ATOM 12 N LIG 1 5.924 0.289 4.802 0.00 0.00 -0.220 NA ATOM 13 C LIG 1 4.845 -0.523 4.512 0.00 0.00 +0.103 A BRANCH 11 14 ATOM 14 N LIG 1 8.040 0.766 3.862 0.00 0.00 -0.100 N ATOM 15 H LIG 1 8.711 0.637 3.097 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 8.278 1.478 4.562 0.00 0.00 +0.000 HD ENDBRANCH 11 14 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 6306 REMARK Name = DCSD007055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.015 A ATOM 3 C LIG 1 4.064 -2.238 -0.138 0.00 0.00 +0.031 C ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.077 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.106 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 6 8 ATOM 8 S LIG 1 -0.587 0.231 2.799 0.00 0.00 +0.011 S ATOM 9 O LIG 1 -0.703 -0.385 4.113 0.00 0.00 -0.169 OA ATOM 10 O LIG 1 -1.730 0.230 1.897 0.00 0.00 -0.169 OA ATOM 11 C LIG 1 -0.100 1.921 3.060 0.00 0.00 +0.182 C ENDBRANCH 6 8 BRANCH 4 12 ATOM 12 C LIG 1 3.962 -2.275 2.784 0.00 0.00 +0.388 C ATOM 13 O LIG 1 4.961 -1.548 3.143 0.00 0.00 -0.241 OA ATOM 14 O LIG 1 3.870 -3.524 3.080 0.00 0.00 -0.241 OA ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 6307 REMARK Name = DCSD007056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.040 A ATOM 2 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.054 A ATOM 3 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.048 S ATOM 4 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.201 A ATOM 5 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.219 NA ATOM 6 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.119 A ATOM 7 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.188 A ATOM 8 F LIG 1 2.797 -0.376 -3.522 0.00 0.00 -0.200 F ATOM 9 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 +0.196 A ATOM 10 F LIG 1 2.217 0.778 -1.121 0.00 0.00 -0.199 F ATOM 11 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 +0.170 A ATOM 12 F LIG 1 -0.052 0.113 0.221 0.00 0.00 -0.202 F ENDROOT BRANCH 4 13 ATOM 13 N LIG 1 -0.200 -3.947 -5.917 0.00 0.00 -0.100 N ATOM 14 H LIG 1 -1.031 -4.531 -6.053 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 0.473 -3.925 -6.691 0.00 0.00 +0.000 HD ENDBRANCH 4 13 TORSDOF 1 ENDMDL MODEL 6308 REMARK Name = DCSD007057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.389 0.130 2.675 0.00 0.00 +0.061 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 2.811 -1.767 1.995 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.920 -1.635 0.610 0.00 0.00 +0.011 A ATOM 4 C LIG 1 1.951 -0.929 -0.102 0.00 0.00 +0.057 A ATOM 5 CL LIG 1 2.085 -0.768 -1.810 0.00 0.00 -0.082 Cl ATOM 6 C LIG 1 0.873 -0.353 0.571 0.00 0.00 +0.007 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.016 A ATOM 8 C LIG 1 1.733 -1.191 2.667 0.00 0.00 -0.004 A ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 C LIG 1 -0.257 1.625 2.885 0.00 0.00 +0.034 A ATOM 10 S LIG 1 0.227 2.253 4.405 0.00 0.00 -0.052 S ATOM 11 C LIG 1 0.104 3.839 3.762 0.00 0.00 +0.200 A ATOM 12 N LIG 1 -0.268 3.934 2.505 0.00 0.00 -0.220 NA ATOM 13 C LIG 1 -0.474 2.663 2.003 0.00 0.00 +0.103 A BRANCH 11 14 ATOM 14 N LIG 1 0.388 4.904 4.559 0.00 0.00 -0.100 N ATOM 15 H LIG 1 0.720 4.782 5.521 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 0.372 5.865 4.200 0.00 0.00 +0.000 HD ENDBRANCH 11 14 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 6309 REMARK Name = DCSD007058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.021 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.034 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.167 A ATOM 5 F LIG 1 1.758 -1.100 4.014 0.00 0.00 -0.202 F ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.167 A ATOM 7 F LIG 1 -0.272 0.067 2.601 0.00 0.00 -0.202 F ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.032 A ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 4.031 -2.222 -0.085 0.00 0.00 +0.090 A ATOM 10 N LIG 1 4.726 -3.292 0.443 0.00 0.00 -0.221 NA ATOM 11 C LIG 1 5.687 -3.628 -0.389 0.00 0.00 +0.201 A ATOM 12 S LIG 1 5.811 -2.699 -1.827 0.00 0.00 -0.048 S ATOM 13 C LIG 1 4.471 -1.762 -1.309 0.00 0.00 +0.057 A BRANCH 11 14 ATOM 14 N LIG 1 6.563 -4.646 -0.177 0.00 0.00 -0.100 N ATOM 15 H LIG 1 7.327 -4.844 -0.833 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 6.552 -5.194 0.689 0.00 0.00 +0.000 HD ENDBRANCH 11 14 ENDBRANCH 2 9 TORSDOF 2 ENDMDL MODEL 6310 REMARK Name = DCSD007059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.696 -0.991 -1.791 0.00 0.00 +0.011 A ATOM 2 C LIG 1 0.962 -2.228 -2.368 0.00 0.00 +0.062 A ATOM 3 N LIG 1 0.800 -3.434 -1.774 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 0.338 -3.334 -0.514 0.00 0.00 +0.261 A ATOM 5 O LIG 1 0.092 -4.403 0.294 0.00 0.00 -0.333 OA ATOM 6 N LIG 1 -0.375 -3.958 1.524 0.00 0.00 -0.057 NA ATOM 7 C LIG 1 -0.402 -2.625 1.431 0.00 0.00 +0.212 A ATOM 8 C LIG 1 0.035 -2.169 0.175 0.00 0.00 +0.090 A ATOM 9 C LIG 1 1.474 -2.259 -3.772 0.00 0.00 +0.052 C ATOM 10 C LIG 1 0.218 -0.947 -0.482 0.00 0.00 -0.013 A ATOM 11 C LIG 1 -0.069 0.380 0.140 0.00 0.00 +0.031 C ENDROOT BRANCH 7 12 ATOM 12 N LIG 1 -0.797 -1.775 2.414 0.00 0.00 -0.104 N ATOM 13 H LIG 1 -1.069 -2.115 3.344 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -0.750 -0.757 2.299 0.00 0.00 +0.000 HD ENDBRANCH 7 12 TORSDOF 1 ENDMDL MODEL 6311 REMARK Name = DCSD007060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.572 1.225 -0.700 0.00 0.00 +0.063 A ATOM 2 N LIG 1 -2.131 1.921 0.351 0.00 0.00 -0.226 NA ATOM 3 C LIG 1 -2.568 3.079 -0.097 0.00 0.00 +0.200 A ATOM 4 S LIG 1 -2.334 3.393 -1.772 0.00 0.00 -0.053 S ATOM 5 C LIG 1 -0.965 -0.121 -0.506 0.00 0.00 +0.046 C ATOM 6 C LIG 1 -0.750 -0.835 -1.853 0.00 0.00 +0.007 C ATOM 7 C LIG 1 -0.151 0.106 -2.913 0.00 0.00 +0.006 C ATOM 8 C LIG 1 -1.064 1.313 -3.199 0.00 0.00 +0.034 C ATOM 9 C LIG 1 -1.589 1.871 -1.920 0.00 0.00 +0.024 A ENDROOT BRANCH 3 10 ATOM 10 N LIG 1 -3.180 4.016 0.674 0.00 0.00 -0.100 N ATOM 11 H LIG 1 -3.547 4.886 0.274 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -3.381 3.850 1.666 0.00 0.00 +0.000 HD ENDBRANCH 3 10 TORSDOF 1 ENDMDL MODEL 6312 REMARK Name = DCSD007061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.366 -1.874 2.019 0.00 0.00 -0.119 N ATOM 2 N LIG 1 0.113 -1.749 2.529 0.00 0.00 +0.052 NA ATOM 3 C LIG 1 -0.650 -1.296 1.581 0.00 0.00 +0.415 C ATOM 4 C LIG 1 0.054 -1.057 0.275 0.00 0.00 +0.154 C ATOM 5 C LIG 1 1.465 -1.492 0.623 0.00 0.00 +0.154 C ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 4.481 -3.499 4.244 0.00 0.00 +0.000 A ATOM 7 C LIG 1 3.236 -3.288 4.837 0.00 0.00 +0.001 A ATOM 8 C LIG 1 2.191 -2.743 4.090 0.00 0.00 +0.018 A ATOM 9 C LIG 1 2.391 -2.409 2.751 0.00 0.00 +0.091 A ATOM 10 C LIG 1 3.636 -2.620 2.158 0.00 0.00 +0.018 A ATOM 11 C LIG 1 4.681 -3.165 2.904 0.00 0.00 +0.001 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 N LIG 1 -1.986 -1.028 1.669 0.00 0.00 +0.213 N ATOM 13 H LIG 1 -2.448 -1.188 2.537 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -2.456 -0.680 0.863 0.00 0.00 +0.000 HD ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 6313 REMARK Name = DCSD007062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.050 -2.646 4.819 0.00 0.00 -0.070 S ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.158 -2.316 6.550 0.00 0.00 +0.199 A ATOM 3 N LIG 1 0.728 -3.231 7.418 0.00 0.00 -0.181 NA ATOM 4 S LIG 1 0.985 -2.578 8.937 0.00 0.00 +0.053 S ATOM 5 C LIG 1 1.648 -1.126 8.305 0.00 0.00 +0.220 A ATOM 6 N LIG 1 1.684 -1.113 6.991 0.00 0.00 -0.195 NA BRANCH 5 7 ATOM 7 N LIG 1 2.072 -0.134 9.127 0.00 0.00 -0.098 N ATOM 8 H LIG 1 2.057 -0.234 10.149 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 2.514 0.719 8.763 0.00 0.00 +0.000 HD ENDBRANCH 5 7 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 1.755 -1.101 4.166 0.00 0.00 +0.091 C BRANCH 10 14 ATOM 11 C LIG 1 1.882 -1.036 -0.113 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.904 -0.310 0.568 0.00 0.00 -0.000 A ATOM 13 C LIG 1 0.863 -0.332 1.962 0.00 0.00 -0.003 A ATOM 14 C LIG 1 1.800 -1.079 2.676 0.00 0.00 -0.011 A ATOM 15 C LIG 1 2.778 -1.804 1.996 0.00 0.00 -0.003 A ATOM 16 C LIG 1 2.819 -1.783 0.602 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6314 REMARK Name = DCSD007064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.052 -1.139 2.494 0.00 0.00 +0.053 A ATOM 2 S LIG 1 -1.526 -2.426 3.524 0.00 0.00 -0.048 S ATOM 3 C LIG 1 -3.082 -2.399 2.801 0.00 0.00 +0.200 A ATOM 4 N LIG 1 -3.272 -1.506 1.856 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 +0.067 A ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.036 C ATOM 7 C LIG 1 -3.429 0.495 -0.134 0.00 0.00 +0.006 C ATOM 8 C LIG 1 -1.778 1.683 1.295 0.00 0.00 +0.006 C ATOM 9 C LIG 1 -1.006 0.025 -0.434 0.00 0.00 +0.006 C ENDBRANCH 5 6 BRANCH 3 10 ATOM 10 N LIG 1 -4.027 -3.279 3.225 0.00 0.00 -0.100 N ATOM 11 H LIG 1 -3.850 -3.928 3.999 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -4.983 -3.264 2.853 0.00 0.00 +0.000 HD ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 6315 REMARK Name = DCSD007065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.189 0.082 0.311 0.00 0.00 +0.090 A ATOM 2 N LIG 1 -0.463 -0.358 1.446 0.00 0.00 -0.221 NA ATOM 3 C LIG 1 0.294 -0.114 2.493 0.00 0.00 +0.201 A ATOM 4 S LIG 1 1.803 0.642 2.185 0.00 0.00 -0.048 S ATOM 5 C LIG 1 1.429 0.651 0.511 0.00 0.00 +0.057 A ENDROOT BRANCH 1 12 ATOM 6 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.007 A ATOM 8 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.838 -2.217 -0.465 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -1.027 1.123 -4.491 0.00 0.00 +0.038 C ATOM 12 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.020 A ENDBRANCH 1 12 BRANCH 3 13 ATOM 13 N LIG 1 -0.046 -0.421 3.773 0.00 0.00 -0.100 N ATOM 14 H LIG 1 0.555 -0.170 4.565 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -0.958 -0.830 4.005 0.00 0.00 +0.000 HD ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 6316 REMARK Name = DCSD007066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.026 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.036 -2.225 -0.088 0.00 0.00 +0.135 A ATOM 8 S LIG 1 3.863 -2.665 -1.737 0.00 0.00 -0.027 S ATOM 9 C LIG 1 5.490 -3.204 -1.668 0.00 0.00 +0.222 A ATOM 10 N LIG 1 6.072 -3.051 -0.498 0.00 0.00 -0.122 NA ATOM 11 N LIG 1 5.219 -2.478 0.429 0.00 0.00 -0.140 NA BRANCH 9 12 ATOM 12 N LIG 1 6.077 -3.739 -2.768 0.00 0.00 -0.098 N ATOM 13 H LIG 1 5.589 -3.791 -3.670 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 7.063 -4.026 -2.769 0.00 0.00 +0.000 HD ENDBRANCH 9 12 ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 N LIG 1 -0.334 0.099 2.640 0.00 0.00 +0.081 N ATOM 16 O LIG 1 -0.353 0.070 3.895 0.00 0.00 +0.042 OA ATOM 17 O LIG 1 -1.256 0.629 1.973 0.00 0.00 -0.576 OA ENDBRANCH 5 15 TORSDOF 3 ENDMDL MODEL 6317 REMARK Name = DCSD007067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.002 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.018 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 5.205 -4.631 -1.093 0.00 0.00 +0.090 A ATOM 12 N LIG 1 6.239 -3.722 -0.971 0.00 0.00 -0.221 NA ATOM 13 C LIG 1 7.343 -4.270 -1.429 0.00 0.00 +0.201 A ATOM 14 S LIG 1 7.210 -5.875 -2.023 0.00 0.00 -0.048 S ATOM 15 C LIG 1 5.538 -5.852 -1.641 0.00 0.00 +0.057 A BRANCH 13 16 ATOM 16 N LIG 1 8.552 -3.649 -1.456 0.00 0.00 -0.100 N ATOM 17 H LIG 1 9.378 -4.097 -1.866 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 8.664 -2.675 -1.154 0.00 0.00 +0.000 HD ENDBRANCH 13 16 ENDBRANCH 6 11 TORSDOF 2 ENDMDL MODEL 6318 REMARK Name = DCSD007068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.002 A ATOM 5 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.002 A ATOM 7 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.354 -2.002 -1.209 0.00 0.00 +0.090 A ATOM 12 N LIG 1 5.205 -1.331 -0.352 0.00 0.00 -0.221 NA ATOM 13 C LIG 1 5.938 -0.493 -1.051 0.00 0.00 +0.201 A ATOM 14 S LIG 1 5.657 -0.459 -2.743 0.00 0.00 -0.048 S ATOM 15 C LIG 1 4.454 -1.665 -2.543 0.00 0.00 +0.057 A BRANCH 13 16 ATOM 16 N LIG 1 6.883 0.326 -0.517 0.00 0.00 -0.100 N ATOM 17 H LIG 1 7.400 0.999 -1.093 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 7.048 0.370 0.494 0.00 0.00 +0.000 HD ENDBRANCH 13 16 ENDBRANCH 5 11 TORSDOF 2 ENDMDL MODEL 6319 REMARK Name = DCSD007069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.988 -2.289 2.769 0.00 0.00 +0.063 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 0.767 -0.477 1.968 0.00 0.00 -0.000 A ATOM 3 C LIG 1 1.807 -1.073 2.683 0.00 0.00 -0.002 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.010 A ATOM 5 C LIG 1 2.911 -1.634 0.608 0.00 0.00 +0.137 A ATOM 6 F LIG 1 3.936 -2.187 -0.055 0.00 0.00 -0.204 F ATOM 7 C LIG 1 1.871 -1.037 -0.106 0.00 0.00 +0.029 A ATOM 8 C LIG 1 0.800 -0.459 0.574 0.00 0.00 +0.002 A ENDBRANCH 1 4 BRANCH 1 9 ATOM 9 C LIG 1 3.772 -3.761 3.054 0.00 0.00 +0.034 A ATOM 10 S LIG 1 3.237 -4.282 4.598 0.00 0.00 -0.052 S ATOM 11 C LIG 1 3.281 -5.904 4.039 0.00 0.00 +0.200 A ATOM 12 N LIG 1 3.662 -6.084 2.794 0.00 0.00 -0.220 NA ATOM 13 C LIG 1 3.942 -4.854 2.231 0.00 0.00 +0.103 A BRANCH 11 14 ATOM 14 N LIG 1 2.930 -6.909 4.885 0.00 0.00 -0.100 N ATOM 15 H LIG 1 2.594 -6.720 5.835 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 2.898 -7.887 4.576 0.00 0.00 +0.000 HD ENDBRANCH 11 14 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 6320 REMARK Name = DCSD007071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.219 2.039 0.518 0.00 0.00 +0.063 A ATOM 2 N LIG 1 0.998 2.312 -0.083 0.00 0.00 -0.226 NA ATOM 3 C LIG 1 1.285 3.584 0.074 0.00 0.00 +0.200 A ATOM 4 S LIG 1 0.137 4.521 0.934 0.00 0.00 -0.053 S ATOM 5 C LIG 1 -0.752 0.649 0.465 0.00 0.00 +0.046 C ATOM 6 C LIG 1 -1.093 0.080 1.843 0.00 0.00 +0.006 C ATOM 7 C LIG 1 -2.353 0.677 2.479 0.00 0.00 +0.001 C ATOM 8 C LIG 1 -2.213 2.123 2.967 0.00 0.00 +0.005 C ATOM 9 C LIG 1 -2.137 3.164 1.848 0.00 0.00 +0.034 C ATOM 10 C LIG 1 -0.834 3.122 1.123 0.00 0.00 +0.024 A ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 2.412 4.179 -0.398 0.00 0.00 -0.100 N ATOM 12 H LIG 1 2.618 5.167 -0.211 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 3.144 3.644 -0.877 0.00 0.00 +0.000 HD ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 6321 REMARK Name = DCSD007072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.958 1.193 -4.451 0.00 0.00 +0.096 A ATOM 2 N LIG 1 -1.708 0.782 -5.536 0.00 0.00 -0.221 NA ATOM 3 C LIG 1 -1.501 1.612 -6.534 0.00 0.00 +0.201 A ATOM 4 S LIG 1 -0.416 2.908 -6.237 0.00 0.00 -0.048 S ATOM 5 C LIG 1 -0.195 2.326 -4.640 0.00 0.00 +0.058 A ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 -0.253 0.809 -2.058 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -0.978 0.454 -3.174 0.00 0.00 +0.047 A ATOM 8 S LIG 1 -1.915 -0.956 -2.910 0.00 0.00 -0.090 S ATOM 9 C LIG 1 -1.350 -1.095 -1.299 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.468 -0.088 -0.972 0.00 0.00 +0.003 A BRANCH 9 11 ATOM 11 C LIG 1 -1.829 -2.210 -0.454 0.00 0.00 +0.033 C ATOM 12 C LIG 1 -0.794 -3.329 -0.308 0.00 0.00 +0.006 C ENDBRANCH 9 11 ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 N LIG 1 -2.086 1.501 -7.756 0.00 0.00 -0.100 N ATOM 14 H LIG 1 -1.859 2.145 -8.522 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 -2.703 0.716 -7.989 0.00 0.00 +0.000 HD ENDBRANCH 3 13 TORSDOF 3 ENDMDL MODEL 6322 REMARK Name = DCSD007073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.108 -0.784 1.681 0.00 0.00 +0.112 A ATOM 2 S LIG 1 -3.219 -0.708 2.986 0.00 0.00 -0.032 S ATOM 3 C LIG 1 -2.542 -2.188 3.527 0.00 0.00 +0.222 A ATOM 4 N LIG 1 -1.575 -2.662 2.772 0.00 0.00 -0.122 NA ATOM 5 N LIG 1 -1.319 -1.837 1.689 0.00 0.00 -0.144 NA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -2.090 0.330 0.622 0.00 0.00 +0.043 C ATOM 7 C LIG 1 -3.429 0.495 -0.134 0.00 0.00 +0.006 C ATOM 8 C LIG 1 -1.778 1.683 1.295 0.00 0.00 +0.006 C ATOM 9 C LIG 1 -1.006 0.025 -0.434 0.00 0.00 +0.006 C ENDBRANCH 1 6 BRANCH 3 10 ATOM 10 N LIG 1 -3.011 -2.779 4.656 0.00 0.00 -0.098 N ATOM 11 H LIG 1 -3.801 -2.389 5.182 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 -2.657 -3.688 4.977 0.00 0.00 +0.000 HD ENDBRANCH 3 10 TORSDOF 2 ENDMDL MODEL 6323 REMARK Name = DCSD007074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.607 -2.064 4.596 0.00 0.00 +0.199 A ATOM 2 N LIG 1 4.746 -2.291 5.250 0.00 0.00 -0.181 NA ATOM 3 S LIG 1 4.314 -3.087 6.657 0.00 0.00 +0.053 S ATOM 4 C LIG 1 2.642 -3.061 6.272 0.00 0.00 +0.220 A ATOM 5 N LIG 1 2.393 -2.475 5.122 0.00 0.00 -0.195 NA ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 1.722 -3.604 7.108 0.00 0.00 -0.098 N ATOM 7 H LIG 1 1.985 -4.005 8.017 0.00 0.00 +0.000 HD ATOM 8 H LIG 1 0.715 -3.554 6.912 0.00 0.00 +0.000 HD ENDBRANCH 4 6 BRANCH 1 9 ATOM 9 S LIG 1 3.653 -1.229 3.040 0.00 0.00 -0.075 S BRANCH 9 10 ATOM 10 C LIG 1 1.881 -1.210 2.645 0.00 0.00 +0.065 C BRANCH 10 11 ATOM 11 C LIG 1 1.640 -0.522 1.306 0.00 0.00 +0.012 C ATOM 12 C LIG 1 0.158 -0.502 0.960 0.00 0.00 +0.001 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 TORSDOF 4 ENDMDL MODEL 6324 REMARK Name = DCSD007075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.031 -2.222 -0.085 0.00 0.00 +0.085 A ATOM 2 N LIG 1 5.320 -1.769 0.119 0.00 0.00 -0.222 NA ATOM 3 C LIG 1 6.141 -2.473 -0.629 0.00 0.00 +0.200 A ATOM 4 S LIG 1 5.431 -3.695 -1.602 0.00 0.00 -0.053 S ATOM 5 C LIG 1 3.892 -3.260 -0.981 0.00 0.00 +0.028 A ATOM 6 C LIG 1 2.686 -3.984 -1.436 0.00 0.00 +0.040 C ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.005 A ATOM 8 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 9 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 10 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 11 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.139 A ATOM 12 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A BRANCH 11 13 ATOM 13 O LIG 1 -0.288 0.075 2.613 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -1.313 0.666 1.814 0.00 0.00 +0.253 C ENDBRANCH 11 13 ENDBRANCH 1 8 BRANCH 3 15 ATOM 15 N LIG 1 7.487 -2.289 -0.672 0.00 0.00 -0.100 N ATOM 16 H LIG 1 8.085 -2.831 -1.306 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 7.946 -1.539 -0.143 0.00 0.00 +0.000 HD ENDBRANCH 3 15 TORSDOF 3 ENDMDL MODEL 6325 REMARK Name = DCSD007076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.032 -2.221 -0.085 0.00 0.00 +0.090 A ATOM 2 N LIG 1 4.727 -3.291 0.443 0.00 0.00 -0.221 NA ATOM 3 C LIG 1 5.688 -3.626 -0.390 0.00 0.00 +0.201 A ATOM 4 S LIG 1 5.812 -2.696 -1.827 0.00 0.00 -0.048 S ATOM 5 C LIG 1 4.472 -1.760 -1.308 0.00 0.00 +0.057 A ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 8 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.011 A ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.058 A ATOM 11 CL LIG 1 -0.567 0.222 2.787 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.011 A ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 N LIG 1 6.565 -4.643 -0.178 0.00 0.00 -0.100 N ATOM 14 H LIG 1 7.329 -4.840 -0.833 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 6.554 -5.192 0.688 0.00 0.00 +0.000 HD ENDBRANCH 3 13 TORSDOF 2 ENDMDL MODEL 6326 REMARK Name = DCSD007077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.161 0.608 -0.060 0.00 0.00 +0.076 A ATOM 2 C LIG 1 0.763 0.761 -0.066 0.00 0.00 +0.211 A ATOM 3 N LIG 1 0.394 2.041 -0.170 0.00 0.00 -0.059 NA ATOM 4 O LIG 1 1.585 2.755 -0.234 0.00 0.00 -0.356 OA ATOM 5 C LIG 1 2.630 1.890 -0.167 0.00 0.00 +0.156 A ATOM 6 C LIG 1 3.973 2.479 -0.222 0.00 0.00 +0.075 C ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.069 -0.306 0.026 0.00 0.00 -0.104 N ATOM 8 H LIG 1 -1.090 -0.203 -0.026 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 0.287 -1.270 0.056 0.00 0.00 +0.000 HD ENDBRANCH 2 7 TORSDOF 1 ENDMDL MODEL 6327 REMARK Name = DCSD007078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.069 -1.916 -0.951 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.437 -0.683 -0.408 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.419 0.138 0.036 0.00 0.00 +0.090 A ATOM 4 C LIG 1 0.438 1.469 0.646 0.00 0.00 +0.411 C ATOM 5 N LIG 1 -0.753 1.931 0.938 0.00 0.00 -0.053 NA ATOM 6 C LIG 1 -1.734 0.885 0.522 0.00 0.00 +0.290 C ATOM 7 C LIG 1 -0.916 -0.220 -0.041 0.00 0.00 +0.038 A ATOM 8 C LIG 1 -1.293 -1.436 -0.575 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -0.285 -2.290 -1.034 0.00 0.00 -0.000 A ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 1.617 2.123 0.869 0.00 0.00 +0.216 N ATOM 11 H LIG 1 1.588 3.026 1.286 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 2.466 1.674 0.606 0.00 0.00 +0.000 HD ENDBRANCH 4 10 TORSDOF 1 ENDMDL MODEL 6328 REMARK Name = DCSD007080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.554 -1.178 1.799 0.00 0.00 +0.119 A ATOM 2 N LIG 1 -0.557 -2.498 2.205 0.00 0.00 -0.219 NA ATOM 3 C LIG 1 -0.094 -3.245 1.228 0.00 0.00 +0.201 A ATOM 4 S LIG 1 0.364 -2.426 -0.209 0.00 0.00 -0.037 S ATOM 5 C LIG 1 -0.090 -0.942 0.522 0.00 0.00 +0.109 A ATOM 6 CL LIG 1 0.058 0.540 -0.314 0.00 0.00 -0.073 Cl ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.038 -4.597 1.292 0.00 0.00 -0.100 N ATOM 8 H LIG 1 0.448 -5.135 0.522 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 -0.179 -5.119 2.148 0.00 0.00 +0.000 HD ENDBRANCH 3 7 TORSDOF 1 ENDMDL MODEL 6329 REMARK Name = DCSD007081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.794 -2.048 1.823 0.00 0.00 -0.060 C ATOM 2 C LIG 1 6.851 -1.722 1.155 0.00 0.00 -0.053 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 5.737 -1.339 0.362 0.00 0.00 +0.118 A ATOM 4 C LIG 1 4.398 -1.143 0.972 0.00 0.00 +0.209 A ATOM 5 O LIG 1 4.197 -1.301 2.169 0.00 0.00 -0.286 OA ATOM 6 C LIG 1 3.315 -0.746 0.053 0.00 0.00 +0.075 A ATOM 7 C LIG 1 3.603 -0.582 -1.303 0.00 0.00 +0.148 A ATOM 8 O LIG 1 4.858 -0.773 -1.824 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 2.593 -0.208 -2.191 0.00 0.00 +0.038 A ATOM 10 C LIG 1 1.297 0.001 -1.719 0.00 0.00 +0.010 A ATOM 11 C LIG 1 1.011 -0.164 -0.363 0.00 0.00 +0.035 A ATOM 12 BR LIG 1 -0.749 0.122 0.269 0.00 0.00 -0.049 Br ATOM 13 C LIG 1 2.018 -0.538 0.527 0.00 0.00 +0.013 A ATOM 14 C LIG 1 5.857 -1.142 -0.956 0.00 0.00 +0.191 A ENDBRANCH 2 3 BRANCH 1 15 ATOM 15 C LIG 1 8.918 -2.438 2.618 0.00 0.00 +0.042 A ATOM 16 C LIG 1 9.937 -3.205 2.054 0.00 0.00 +0.009 A ATOM 17 C LIG 1 11.033 -3.586 2.828 0.00 0.00 +0.007 A ATOM 18 C LIG 1 11.110 -3.200 4.166 0.00 0.00 +0.076 A ATOM 19 C LIG 1 10.090 -2.433 4.730 0.00 0.00 +0.007 A ATOM 20 C LIG 1 8.995 -2.052 3.956 0.00 0.00 +0.009 A BRANCH 18 21 ATOM 21 C LIG 1 12.252 -3.596 4.974 0.00 0.00 +0.341 C ATOM 22 O LIG 1 12.404 -3.300 6.166 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 O LIG 1 13.144 -4.343 4.252 0.00 0.00 -0.441 OA ATOM 24 C LIG 1 14.315 -4.795 4.940 0.00 0.00 +0.256 C ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 1 15 TORSDOF 4 ENDMDL MODEL 6330 REMARK Name = DCSD007082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.053 -1.309 1.085 0.00 0.00 +0.002 A ATOM 2 C LIG 1 0.335 -2.225 1.855 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.060 -3.228 2.687 0.00 0.00 +0.031 C ATOM 4 C LIG 1 -1.060 -2.206 1.848 0.00 0.00 -0.005 A ATOM 5 C LIG 1 -1.743 -1.270 1.071 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -3.237 -1.270 1.083 0.00 0.00 +0.034 C ATOM 7 C LIG 1 -1.027 -0.353 0.301 0.00 0.00 +0.144 A ATOM 8 O LIG 1 -1.753 0.543 -0.442 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 -1.056 1.450 -1.204 0.00 0.00 +0.188 A ATOM 10 C LIG 1 0.274 1.556 -1.301 0.00 0.00 +0.106 A ATOM 11 I LIG 1 1.176 2.961 -2.476 0.00 0.00 -0.036 I ATOM 12 C LIG 1 1.105 0.607 -0.514 0.00 0.00 +0.207 A ATOM 13 O LIG 1 2.329 0.619 -0.532 0.00 0.00 -0.286 OA ATOM 14 C LIG 1 0.368 -0.372 0.308 0.00 0.00 +0.073 A ENDROOT TORSDOF 0 ENDMDL MODEL 6331 REMARK Name = DCSD007083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.053 -1.309 1.085 0.00 0.00 +0.006 A ATOM 2 C LIG 1 0.368 -0.372 0.308 0.00 0.00 +0.074 A ATOM 3 C LIG 1 1.105 0.607 -0.514 0.00 0.00 +0.207 A ATOM 4 O LIG 1 2.329 0.619 -0.531 0.00 0.00 -0.286 OA ATOM 5 C LIG 1 0.274 1.556 -1.301 0.00 0.00 +0.106 A ATOM 6 I LIG 1 1.176 2.958 -2.478 0.00 0.00 -0.036 I ATOM 7 C LIG 1 -1.056 1.450 -1.204 0.00 0.00 +0.188 A ATOM 8 O LIG 1 -1.753 0.543 -0.442 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 -1.027 -0.353 0.301 0.00 0.00 +0.148 A ATOM 10 C LIG 1 -1.743 -1.270 1.071 0.00 0.00 +0.033 A ATOM 11 C LIG 1 -1.060 -2.206 1.848 0.00 0.00 -0.019 A ATOM 12 C LIG 1 -1.823 -3.187 2.673 0.00 0.00 +0.031 C ATOM 13 C LIG 1 0.335 -2.225 1.855 0.00 0.00 -0.004 A ENDROOT TORSDOF 0 ENDMDL MODEL 6332 REMARK Name = DCSD007084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.743 -1.270 1.071 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.027 -0.353 0.301 0.00 0.00 +0.148 A ATOM 3 O LIG 1 -1.753 0.543 -0.442 0.00 0.00 -0.450 OA ATOM 4 C LIG 1 -1.056 1.450 -1.204 0.00 0.00 +0.188 A ATOM 5 C LIG 1 0.274 1.556 -1.301 0.00 0.00 +0.106 A ATOM 6 I LIG 1 1.176 2.958 -2.479 0.00 0.00 -0.036 I ATOM 7 C LIG 1 1.105 0.607 -0.514 0.00 0.00 +0.207 A ATOM 8 O LIG 1 2.329 0.619 -0.532 0.00 0.00 -0.286 OA ATOM 9 C LIG 1 0.368 -0.372 0.308 0.00 0.00 +0.075 A ATOM 10 C LIG 1 1.053 -1.309 1.085 0.00 0.00 +0.018 A ATOM 11 C LIG 1 0.335 -2.225 1.855 0.00 0.00 +0.058 A ATOM 12 CL LIG 1 1.171 -3.384 2.816 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -1.060 -2.206 1.848 0.00 0.00 +0.015 A ENDROOT TORSDOF 0 ENDMDL MODEL 6333 REMARK Name = DCSD007085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.743 -1.270 1.071 0.00 0.00 +0.041 A ATOM 2 C LIG 1 -1.027 -0.353 0.301 0.00 0.00 +0.149 A ATOM 3 O LIG 1 -1.753 0.543 -0.442 0.00 0.00 -0.450 OA ATOM 4 C LIG 1 -1.056 1.450 -1.204 0.00 0.00 +0.188 A ATOM 5 C LIG 1 0.274 1.556 -1.301 0.00 0.00 +0.106 A ATOM 6 I LIG 1 1.176 2.958 -2.478 0.00 0.00 -0.036 I ATOM 7 C LIG 1 1.105 0.607 -0.514 0.00 0.00 +0.207 A ATOM 8 O LIG 1 2.329 0.619 -0.532 0.00 0.00 -0.286 OA ATOM 9 C LIG 1 0.368 -0.372 0.308 0.00 0.00 +0.077 A ATOM 10 C LIG 1 1.053 -1.309 1.085 0.00 0.00 +0.043 A ATOM 11 C LIG 1 0.335 -2.225 1.855 0.00 0.00 +0.139 A ATOM 12 C LIG 1 -1.060 -2.206 1.848 0.00 0.00 +0.040 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 0.996 -3.141 2.615 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 0.200 -4.048 3.377 0.00 0.00 +0.253 C ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 6334 REMARK Name = DCSD007086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.053 -1.309 1.085 0.00 0.00 +0.009 A ATOM 2 C LIG 1 0.368 -0.372 0.308 0.00 0.00 +0.074 A ATOM 3 C LIG 1 1.105 0.607 -0.514 0.00 0.00 +0.207 A ATOM 4 O LIG 1 2.329 0.618 -0.531 0.00 0.00 -0.286 OA ATOM 5 C LIG 1 0.274 1.556 -1.301 0.00 0.00 +0.106 A ATOM 6 I LIG 1 1.176 2.961 -2.475 0.00 0.00 -0.036 I ATOM 7 C LIG 1 -1.056 1.450 -1.204 0.00 0.00 +0.188 A ATOM 8 O LIG 1 -1.753 0.543 -0.442 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 -1.027 -0.353 0.301 0.00 0.00 +0.151 A ATOM 10 C LIG 1 -1.743 -1.270 1.071 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -1.060 -2.206 1.848 0.00 0.00 +0.142 A ATOM 12 C LIG 1 0.335 -2.225 1.855 0.00 0.00 +0.037 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 -1.757 -3.101 2.601 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 -0.997 -4.031 3.372 0.00 0.00 +0.253 C ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 6335 REMARK Name = DCSD007087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.053 -1.309 1.085 0.00 0.00 +0.046 A ATOM 2 C LIG 1 0.335 -2.225 1.855 0.00 0.00 +0.173 A ATOM 3 C LIG 1 -1.060 -2.206 1.848 0.00 0.00 +0.175 A ATOM 4 C LIG 1 -1.743 -1.270 1.071 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -1.027 -0.353 0.301 0.00 0.00 +0.152 A ATOM 6 O LIG 1 -1.753 0.543 -0.442 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 -1.056 1.450 -1.204 0.00 0.00 +0.188 A ATOM 8 C LIG 1 0.274 1.556 -1.301 0.00 0.00 +0.106 A ATOM 9 I LIG 1 1.176 2.956 -2.481 0.00 0.00 -0.036 I ATOM 10 C LIG 1 1.105 0.607 -0.514 0.00 0.00 +0.207 A ATOM 11 O LIG 1 2.329 0.618 -0.532 0.00 0.00 -0.286 OA ATOM 12 C LIG 1 0.368 -0.372 0.308 0.00 0.00 +0.077 A ENDROOT BRANCH 2 13 ATOM 13 O LIG 1 1.010 -3.135 2.612 0.00 0.00 -0.468 OA ATOM 14 C LIG 1 1.337 -2.753 3.946 0.00 0.00 +0.253 C ENDBRANCH 2 13 BRANCH 3 15 ATOM 15 O LIG 1 -1.767 -3.097 2.598 0.00 0.00 -0.468 OA ATOM 16 C LIG 1 -3.189 -3.012 2.536 0.00 0.00 +0.253 C ENDBRANCH 3 15 TORSDOF 2 ENDMDL MODEL 6336 REMARK Name = DCSD007088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.053 -1.309 1.085 0.00 0.00 +0.009 A ATOM 2 C LIG 1 0.368 -0.372 0.308 0.00 0.00 +0.074 A ATOM 3 C LIG 1 1.105 0.607 -0.514 0.00 0.00 +0.207 A ATOM 4 O LIG 1 2.329 0.618 -0.531 0.00 0.00 -0.286 OA ATOM 5 C LIG 1 0.274 1.556 -1.301 0.00 0.00 +0.106 A ATOM 6 I LIG 1 1.176 2.958 -2.479 0.00 0.00 -0.036 I ATOM 7 C LIG 1 -1.056 1.450 -1.204 0.00 0.00 +0.188 A ATOM 8 O LIG 1 -1.753 0.543 -0.442 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 -1.027 -0.353 0.301 0.00 0.00 +0.151 A ATOM 10 C LIG 1 -1.743 -1.270 1.071 0.00 0.00 +0.067 A ATOM 11 C LIG 1 -1.060 -2.206 1.848 0.00 0.00 +0.143 A ATOM 12 F LIG 1 -1.745 -3.088 2.588 0.00 0.00 -0.204 F ATOM 13 C LIG 1 0.335 -2.225 1.855 0.00 0.00 +0.030 A ENDROOT TORSDOF 0 ENDMDL MODEL 6337 REMARK Name = DCSD007089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.218 3.969 0.979 0.00 0.00 +0.009 A ATOM 2 C LIG 1 3.762 4.541 2.170 0.00 0.00 +0.074 A ATOM 3 C LIG 1 4.212 5.886 2.578 0.00 0.00 +0.207 A ATOM 4 O LIG 1 4.991 6.525 1.885 0.00 0.00 -0.286 OA ATOM 5 C LIG 1 3.663 6.394 3.862 0.00 0.00 +0.106 A ATOM 6 I LIG 1 4.211 8.240 4.539 0.00 0.00 -0.036 I ATOM 7 C LIG 1 2.817 5.606 4.537 0.00 0.00 +0.188 A ATOM 8 O LIG 1 2.393 4.353 4.166 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 2.873 3.842 2.987 0.00 0.00 +0.151 A ATOM 10 C LIG 1 2.436 2.569 2.619 0.00 0.00 +0.074 A ATOM 11 C LIG 1 2.891 1.997 1.431 0.00 0.00 +0.144 A ATOM 12 C LIG 1 3.780 2.696 0.612 0.00 0.00 +0.037 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 2.466 0.756 1.069 0.00 0.00 -0.452 OA BRANCH 13 14 ATOM 14 C LIG 1 2.758 -0.315 1.962 0.00 0.00 +0.288 C ATOM 15 O LIG 1 1.746 -0.491 2.956 0.00 0.00 -0.321 OA ATOM 16 C LIG 1 0.483 -0.881 2.416 0.00 0.00 +0.146 C ATOM 17 C LIG 1 0.590 -2.200 1.665 0.00 0.00 +0.032 C ATOM 18 C LIG 1 1.657 -2.116 0.580 0.00 0.00 +0.009 C ATOM 19 C LIG 1 2.970 -1.603 1.167 0.00 0.00 +0.076 C ENDBRANCH 13 14 ENDBRANCH 11 13 TORSDOF 2 ENDMDL MODEL 6338 REMARK Name = DCSD007090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.940 1.650 1.581 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.557 0.579 0.773 0.00 0.00 +0.148 A ATOM 3 O LIG 1 -1.234 -0.598 0.934 0.00 0.00 -0.457 OA ATOM 4 C LIG 1 -0.891 -1.695 0.153 0.00 0.00 +0.132 A ATOM 5 C LIG 1 -1.741 -2.894 0.471 0.00 0.00 +0.073 C ATOM 6 C LIG 1 0.087 -1.678 -0.776 0.00 0.00 +0.099 A ATOM 7 I LIG 1 0.615 -3.295 -1.949 0.00 0.00 -0.036 I ATOM 8 C LIG 1 0.852 -0.411 -0.985 0.00 0.00 +0.206 A ATOM 9 O LIG 1 1.756 -0.305 -1.806 0.00 0.00 -0.286 OA ATOM 10 C LIG 1 0.471 0.734 -0.147 0.00 0.00 +0.074 A ATOM 11 C LIG 1 1.128 1.963 -0.269 0.00 0.00 +0.013 A ATOM 12 C LIG 1 0.745 3.033 0.540 0.00 0.00 +0.035 A ATOM 13 BR LIG 1 1.629 4.697 0.385 0.00 0.00 -0.049 Br ATOM 14 C LIG 1 -0.288 2.877 1.464 0.00 0.00 +0.010 A ENDROOT TORSDOF 0 ENDMDL MODEL 6339 REMARK Name = DCSD007092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.053 -1.309 1.085 0.00 0.00 +0.009 A ATOM 2 C LIG 1 0.368 -0.372 0.308 0.00 0.00 +0.074 A ATOM 3 C LIG 1 1.105 0.607 -0.514 0.00 0.00 +0.207 A ATOM 4 O LIG 1 2.329 0.618 -0.531 0.00 0.00 -0.286 OA ATOM 5 C LIG 1 0.274 1.556 -1.301 0.00 0.00 +0.106 A ATOM 6 I LIG 1 1.176 2.961 -2.475 0.00 0.00 -0.036 I ATOM 7 C LIG 1 -1.056 1.450 -1.204 0.00 0.00 +0.188 A ATOM 8 O LIG 1 -1.753 0.543 -0.442 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 -1.027 -0.353 0.301 0.00 0.00 +0.152 A ATOM 10 C LIG 1 -1.743 -1.270 1.071 0.00 0.00 +0.080 A ATOM 11 C LIG 1 -1.060 -2.206 1.848 0.00 0.00 +0.199 A ATOM 12 C LIG 1 0.335 -2.225 1.855 0.00 0.00 +0.042 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 -1.757 -3.101 2.601 0.00 0.00 -0.286 OA ATOM 14 H LIG 1 -1.146 -3.682 3.082 0.00 0.00 +0.000 HD ENDBRANCH 11 13 TORSDOF 1 ENDMDL MODEL 6340 REMARK Name = DCSD007093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.665 -3.291 -1.012 0.00 0.00 -0.073 NA ATOM 2 H LIG 1 4.352 -4.039 -1.236 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 S LIG 1 2.401 -3.037 -2.151 0.00 0.00 +0.077 S ATOM 4 O LIG 1 2.276 -4.193 -3.018 0.00 0.00 -0.152 OA ATOM 5 O LIG 1 1.241 -2.521 -1.451 0.00 0.00 -0.152 OA BRANCH 3 6 ATOM 6 C LIG 1 3.074 -1.729 -3.131 0.00 0.00 +0.124 A ATOM 7 C LIG 1 3.842 -2.026 -4.257 0.00 0.00 +0.023 A ATOM 8 C LIG 1 4.373 -0.993 -5.031 0.00 0.00 +0.038 A ATOM 9 C LIG 1 4.135 0.335 -4.679 0.00 0.00 +0.139 A ATOM 10 C LIG 1 3.367 0.632 -3.553 0.00 0.00 +0.038 A ATOM 11 C LIG 1 2.837 -0.401 -2.779 0.00 0.00 +0.023 A BRANCH 9 12 ATOM 12 O LIG 1 4.653 1.343 -5.434 0.00 0.00 -0.471 OA ATOM 13 C LIG 1 4.372 2.678 -5.016 0.00 0.00 +0.253 C ENDBRANCH 9 12 ENDBRANCH 3 6 ENDBRANCH 1 3 BRANCH 1 14 ATOM 14 C LIG 1 4.096 -2.234 -0.133 0.00 0.00 +0.142 C BRANCH 14 16 ATOM 15 C LIG 1 3.822 -3.254 2.132 0.00 0.00 +0.001 A ATOM 16 C LIG 1 4.667 -2.754 1.142 0.00 0.00 -0.003 A ATOM 17 C LIG 1 6.047 -2.741 1.345 0.00 0.00 +0.001 A ATOM 18 C LIG 1 6.582 -3.227 2.538 0.00 0.00 +0.042 A ATOM 19 C LIG 1 5.737 -3.727 3.528 0.00 0.00 +0.196 A ATOM 20 C LIG 1 4.356 -3.740 3.325 0.00 0.00 +0.042 A BRANCH 19 21 ATOM 21 O LIG 1 6.258 -4.201 4.693 0.00 0.00 -0.287 OA ATOM 22 H LIG 1 7.225 -4.125 4.684 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 14 16 ENDBRANCH 1 14 TORSDOF 6 ENDMDL MODEL 6341 REMARK Name = DCSD007094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.959 -0.678 3.082 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.586 -0.438 3.134 0.00 0.00 -0.003 A ATOM 3 C LIG 1 1.903 -0.550 4.345 0.00 0.00 +0.032 A ATOM 4 C LIG 1 2.594 -0.901 5.505 0.00 0.00 +0.190 A ATOM 5 C LIG 1 3.967 -1.141 5.453 0.00 0.00 +0.032 A ATOM 6 C LIG 1 4.650 -1.029 4.242 0.00 0.00 -0.003 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.927 -1.009 6.690 0.00 0.00 -0.287 OA ATOM 8 H LIG 1 2.542 -1.258 7.397 0.00 0.00 +0.000 HD ENDBRANCH 4 7 BRANCH 1 9 ATOM 9 C LIG 1 4.688 -0.559 1.787 0.00 0.00 +0.142 C BRANCH 9 10 ATOM 10 N LIG 1 4.443 -1.681 0.915 0.00 0.00 -0.073 NA ATOM 11 H LIG 1 4.604 -2.633 1.302 0.00 0.00 +0.000 HD BRANCH 10 12 ATOM 12 S LIG 1 4.543 -1.514 -0.793 0.00 0.00 +0.077 S ATOM 13 O LIG 1 4.419 -2.813 -1.426 0.00 0.00 -0.152 OA ATOM 14 O LIG 1 3.688 -0.417 -1.204 0.00 0.00 -0.152 OA BRANCH 12 19 ATOM 15 C LIG 1 7.869 0.761 -1.141 0.00 0.00 +0.038 A ATOM 16 C LIG 1 8.873 -0.192 -1.314 0.00 0.00 +0.139 A ATOM 17 C LIG 1 8.552 -1.549 -1.327 0.00 0.00 +0.038 A ATOM 18 C LIG 1 7.227 -1.954 -1.167 0.00 0.00 +0.023 A ATOM 19 C LIG 1 6.223 -1.001 -0.995 0.00 0.00 +0.124 A ATOM 20 C LIG 1 6.544 0.356 -0.982 0.00 0.00 +0.023 A BRANCH 16 21 ATOM 21 O LIG 1 10.167 0.203 -1.469 0.00 0.00 -0.471 OA ATOM 22 C LIG 1 10.425 1.606 -1.445 0.00 0.00 +0.253 C ENDBRANCH 16 21 ENDBRANCH 12 19 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 3 23 ATOM 23 C LIG 1 0.433 -0.289 4.380 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 N LIG 1 -0.349 -1.526 4.481 0.00 0.00 -0.269 NA ATOM 25 C LIG 1 -0.160 -2.359 3.292 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -1.344 -3.313 3.355 0.00 0.00 +0.019 C ATOM 27 C LIG 1 -2.412 -2.572 4.154 0.00 0.00 +0.019 C ATOM 28 C LIG 1 -1.783 -1.233 4.513 0.00 0.00 +0.072 C ENDBRANCH 23 24 ENDBRANCH 3 23 BRANCH 5 29 ATOM 29 C LIG 1 4.728 -1.519 6.691 0.00 0.00 +0.102 C BRANCH 29 30 ATOM 30 N LIG 1 4.218 -2.757 7.292 0.00 0.00 -0.269 NA ATOM 31 C LIG 1 4.699 -2.905 8.666 0.00 0.00 +0.072 C ATOM 32 C LIG 1 4.477 -4.383 8.947 0.00 0.00 +0.019 C ATOM 33 C LIG 1 4.504 -5.058 7.579 0.00 0.00 +0.019 C ATOM 34 C LIG 1 4.735 -3.930 6.584 0.00 0.00 +0.072 C ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 10 ENDMDL MODEL 6342 REMARK Name = DCSD007095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.725 -3.970 0.951 0.00 0.00 +0.128 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 -1.760 0.554 0.918 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -2.882 0.071 1.598 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -3.436 -1.106 1.140 0.00 0.00 +0.058 A ATOM 5 C LIG 1 -4.593 -1.853 1.629 0.00 0.00 +0.255 C ATOM 6 O LIG 1 -5.279 -1.510 2.575 0.00 0.00 -0.270 OA ATOM 7 N LIG 1 -4.701 -2.955 0.807 0.00 0.00 -0.218 N ATOM 8 C LIG 1 -3.726 -2.985 -0.168 0.00 0.00 +0.255 C ATOM 9 O LIG 1 -3.523 -3.792 -1.056 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -2.911 -1.790 0.053 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -1.805 -1.332 -0.633 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -1.227 -0.141 -0.186 0.00 0.00 +0.000 A ENDBRANCH 1 7 BRANCH 1 13 ATOM 13 C LIG 1 -6.936 -3.670 0.115 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -7.164 -4.381 -1.063 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -8.288 -4.102 -1.839 0.00 0.00 +0.081 A ATOM 16 C LIG 1 -9.184 -3.111 -1.438 0.00 0.00 +0.202 A ATOM 17 C LIG 1 -8.956 -2.400 -0.260 0.00 0.00 +0.081 A ATOM 18 C LIG 1 -7.832 -2.679 0.516 0.00 0.00 +0.004 A BRANCH 15 19 ATOM 19 C LIG 1 -8.506 -4.858 -3.065 0.00 0.00 +0.237 C ATOM 20 O LIG 1 -7.739 -5.740 -3.456 0.00 0.00 -0.283 OA ENDBRANCH 15 19 BRANCH 16 21 ATOM 21 O LIG 1 -10.285 -2.838 -2.198 0.00 0.00 -0.286 OA ATOM 22 H LIG 1 -10.805 -2.130 -1.788 0.00 0.00 +0.000 HD ENDBRANCH 16 21 BRANCH 17 23 ATOM 23 C LIG 1 -9.878 -1.361 0.178 0.00 0.00 +0.237 C ATOM 24 O LIG 1 -10.893 -1.054 -0.451 0.00 0.00 -0.283 OA ENDBRANCH 17 23 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 6343 REMARK Name = DCSD007096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.008 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.019 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.290 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.075 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.031 -2.221 -0.085 0.00 0.00 +0.090 A ATOM 8 N LIG 1 4.727 -3.291 0.443 0.00 0.00 -0.221 NA ATOM 9 C LIG 1 5.688 -3.626 -0.390 0.00 0.00 +0.201 A ATOM 10 S LIG 1 5.812 -2.696 -1.827 0.00 0.00 -0.048 S ATOM 11 C LIG 1 4.472 -1.760 -1.308 0.00 0.00 +0.057 A BRANCH 9 12 ATOM 12 N LIG 1 6.564 -4.644 -0.179 0.00 0.00 -0.100 N ATOM 13 H LIG 1 7.328 -4.841 -0.834 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 6.553 -5.193 0.688 0.00 0.00 +0.000 HD ENDBRANCH 9 12 ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 N LIG 1 -0.334 0.100 2.641 0.00 0.00 +0.081 N ATOM 16 O LIG 1 -0.353 0.070 3.895 0.00 0.00 +0.042 OA ATOM 17 O LIG 1 -1.256 0.629 1.974 0.00 0.00 -0.576 OA ENDBRANCH 5 15 TORSDOF 3 ENDMDL MODEL 6344 REMARK Name = DCSD007097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -1.100 4.111 0.00 0.00 +0.092 A ATOM 2 N LIG 1 0.877 -0.294 4.807 0.00 0.00 -0.221 NA ATOM 3 C LIG 1 1.038 -0.503 6.095 0.00 0.00 +0.201 A ATOM 4 S LIG 1 2.230 -1.655 6.540 0.00 0.00 -0.045 S ATOM 5 C LIG 1 2.570 -1.908 4.878 0.00 0.00 +0.084 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 1.884 -1.037 -0.113 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.705 -1.389 0.544 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.663 -1.409 1.938 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 10 C LIG 1 2.979 -0.727 2.019 0.00 0.00 +0.002 A ATOM 11 C LIG 1 3.021 -0.706 0.625 0.00 0.00 +0.000 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 N LIG 1 0.330 0.129 7.068 0.00 0.00 -0.100 N ATOM 13 H LIG 1 0.521 -0.030 8.063 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -0.358 0.857 6.848 0.00 0.00 +0.000 HD ENDBRANCH 3 12 BRANCH 5 15 ATOM 15 C LIG 1 3.575 -2.849 4.503 0.00 0.00 +0.181 C ATOM 16 O LIG 1 3.599 -3.517 3.448 0.00 0.00 -0.291 OA ATOM 17 C LIG 1 4.737 -3.076 5.447 0.00 0.00 +0.078 C ENDBRANCH 5 15 TORSDOF 3 ENDMDL MODEL 6345 REMARK Name = DCSD007098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.646 -3.100 0.931 0.00 0.00 +0.122 A ATOM 2 N LIG 1 -0.202 -3.655 0.130 0.00 0.00 -0.214 NA ATOM 3 C LIG 1 -0.924 -2.880 -0.764 0.00 0.00 +0.225 A ATOM 4 CL LIG 1 -2.011 -3.774 -1.758 0.00 0.00 -0.041 Cl ATOM 5 N LIG 1 -0.891 -1.592 -0.950 0.00 0.00 -0.197 NA ATOM 6 C LIG 1 -0.030 -0.889 -0.161 0.00 0.00 +0.175 A ATOM 7 N LIG 1 0.189 0.385 -0.133 0.00 0.00 -0.197 N ATOM 8 C LIG 1 -0.496 1.439 -1.052 0.00 0.00 +0.328 C ATOM 9 O LIG 1 -0.844 1.010 -2.147 0.00 0.00 -0.249 OA ATOM 10 N LIG 1 -0.674 2.724 -0.627 0.00 0.00 -0.261 N ATOM 11 C LIG 1 -1.427 3.811 -1.228 0.00 0.00 +0.097 C ATOM 12 C LIG 1 -1.479 4.421 0.177 0.00 0.00 +0.043 C ATOM 13 C LIG 1 -0.360 3.453 0.583 0.00 0.00 +0.097 C ATOM 14 C LIG 1 1.264 0.515 0.964 0.00 0.00 +0.340 A ATOM 15 O LIG 1 1.822 1.543 1.291 0.00 0.00 -0.246 OA ATOM 16 N LIG 1 1.588 -0.879 1.552 0.00 0.00 -0.275 N ATOM 17 C LIG 1 2.561 -1.077 2.607 0.00 0.00 +0.135 C ATOM 18 C LIG 1 0.809 -1.642 0.856 0.00 0.00 +0.118 A ENDROOT TORSDOF 0 ENDMDL MODEL 6346 REMARK Name = DCSD007099 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.954 -2.122 4.702 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.814 -1.406 5.821 0.00 0.00 -0.076 NA ATOM 3 O LIG 1 1.101 -2.292 6.853 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 1.404 -3.507 6.329 0.00 0.00 +0.161 A ATOM 5 C LIG 1 1.736 -4.567 7.290 0.00 0.00 +0.076 C ATOM 6 C LIG 1 1.325 -3.453 4.963 0.00 0.00 +0.135 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -0.667 -0.392 1.859 0.00 0.00 +0.033 A ATOM 8 C LIG 1 0.398 -0.375 0.965 0.00 0.00 +0.159 A ATOM 9 F LIG 1 0.272 0.177 -0.247 0.00 0.00 -0.203 F ATOM 10 C LIG 1 1.593 -0.946 1.369 0.00 0.00 +0.128 A ATOM 11 N LIG 1 1.788 -1.519 2.579 0.00 0.00 -0.240 NA ATOM 12 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.102 A ATOM 13 C LIG 1 -0.506 -0.971 3.112 0.00 0.00 +0.023 A ENDBRANCH 1 12 BRANCH 6 14 ATOM 14 C LIG 1 1.581 -4.577 3.976 0.00 0.00 +0.392 C ATOM 15 O LIG 1 1.448 -4.303 2.746 0.00 0.00 -0.240 OA ATOM 16 O LIG 1 1.908 -5.701 4.459 0.00 0.00 -0.240 OA ENDBRANCH 6 14 TORSDOF 2 ENDMDL MODEL 6347 REMARK Name = DCSD007100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.478 2.326 -0.400 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -0.824 1.107 -0.986 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.402 -0.049 -0.360 0.00 0.00 +0.032 A ATOM 4 C LIG 1 -0.581 -1.481 -0.662 0.00 0.00 +0.205 C ATOM 5 BR LIG 1 -2.454 -1.966 -0.642 0.00 0.00 -0.048 Br ATOM 6 N LIG 1 0.129 -2.154 0.460 0.00 0.00 -0.160 NA ATOM 7 N LIG 1 0.628 -1.316 1.277 0.00 0.00 -0.152 NA ATOM 8 C LIG 1 0.327 -0.025 0.817 0.00 0.00 +0.101 A ATOM 9 C LIG 1 0.676 1.176 1.410 0.00 0.00 +0.021 A ATOM 10 C LIG 1 0.269 2.361 0.790 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 6348 REMARK Name = DCSD007101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.620 -0.053 2.932 0.00 0.00 +0.102 A ATOM 2 C LIG 1 2.553 0.270 1.577 0.00 0.00 +0.148 A ATOM 3 C LIG 1 2.310 -0.727 0.633 0.00 0.00 +0.038 A ATOM 4 C LIG 1 2.133 -2.048 1.044 0.00 0.00 +0.005 A ATOM 5 C LIG 1 2.200 -2.372 2.399 0.00 0.00 +0.025 A ATOM 6 C LIG 1 2.443 -1.375 3.343 0.00 0.00 +0.015 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.017 -3.739 2.823 0.00 0.00 +0.111 A ATOM 8 S LIG 1 2.242 -4.992 1.673 0.00 0.00 -0.060 S ATOM 9 C LIG 1 1.874 -6.142 2.890 0.00 0.00 +0.120 A ATOM 10 C LIG 1 1.607 -5.492 4.076 0.00 0.00 +0.072 A ATOM 11 C LIG 1 1.247 -6.132 5.358 0.00 0.00 +0.053 C ATOM 12 N LIG 1 1.689 -4.113 4.040 0.00 0.00 -0.242 NA BRANCH 9 13 ATOM 13 C LIG 1 1.879 -7.533 2.579 0.00 0.00 +0.348 C ATOM 14 O LIG 1 1.625 -8.462 3.383 0.00 0.00 -0.244 OA BRANCH 13 15 ATOM 15 O LIG 1 2.200 -7.782 1.260 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 2.237 -9.145 0.824 0.00 0.00 +0.209 C ATOM 17 C LIG 1 2.608 -9.183 -0.643 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 1 18 ATOM 18 C LIG 1 2.870 0.956 3.916 0.00 0.00 +0.103 C ATOM 19 N LIG 1 3.072 1.774 4.713 0.00 0.00 -0.191 NA ENDBRANCH 1 18 BRANCH 2 20 ATOM 20 O LIG 1 2.724 1.560 1.146 0.00 0.00 -0.475 OA BRANCH 20 21 ATOM 21 C LIG 1 1.641 2.148 0.438 0.00 0.00 +0.205 C BRANCH 21 22 ATOM 22 C LIG 1 1.635 3.663 0.659 0.00 0.00 +0.044 C ATOM 23 C LIG 1 0.433 4.298 -0.037 0.00 0.00 +0.004 C ATOM 24 C LIG 1 2.934 4.303 0.165 0.00 0.00 +0.004 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 8 ENDMDL MODEL 6349 REMARK Name = DCSD007103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.043 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.009 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.076 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 4.955 -2.713 -0.660 0.00 0.00 -0.009 C ATOM 8 C LIG 1 4.026 -2.219 -0.081 0.00 0.00 -0.051 C ENDBRANCH 1 8 BRANCH 4 9 ATOM 9 C LIG 1 -0.361 0.114 2.657 0.00 0.00 +0.341 C ATOM 10 O LIG 1 -1.321 0.663 2.101 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -0.228 -0.004 4.013 0.00 0.00 -0.441 OA ATOM 12 C LIG 1 -1.277 0.548 4.817 0.00 0.00 +0.256 C ENDBRANCH 9 11 ENDBRANCH 4 9 TORSDOF 3 ENDMDL MODEL 6350 REMARK Name = DCSD006948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.260 -0.160 1.391 0.00 0.00 +0.102 C ATOM 2 N LIG 1 0.062 -0.147 -0.044 0.00 0.00 -0.235 N ATOM 3 C LIG 1 0.824 -1.327 -0.439 0.00 0.00 +0.182 C ATOM 4 C LIG 1 0.758 -2.258 0.766 0.00 0.00 +0.034 C ATOM 5 C LIG 1 -0.266 0.861 -0.941 0.00 0.00 +0.405 C ATOM 6 O LIG 1 0.019 0.840 -2.137 0.00 0.00 -0.226 OA ATOM 7 C LIG 1 0.596 -1.303 1.950 0.00 0.00 +0.027 C ENDROOT BRANCH 1 10 ATOM 8 C LIG 1 -3.898 -1.240 1.094 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -2.543 -1.067 0.814 0.00 0.00 -0.003 A ATOM 10 C LIG 1 -1.735 -0.348 1.695 0.00 0.00 -0.004 A ATOM 11 C LIG 1 -2.283 0.199 2.855 0.00 0.00 -0.003 A ATOM 12 C LIG 1 -3.638 0.027 3.135 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -4.446 -0.693 2.255 0.00 0.00 +0.000 A BRANCH 8 16 ATOM 14 C LIG 1 -6.204 -3.856 -0.252 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.395 -3.133 0.625 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.737 -1.986 0.181 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -4.887 -1.562 -1.139 0.00 0.00 +0.140 A ATOM 18 F LIG 1 -4.260 -0.462 -1.582 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -5.696 -2.284 -2.016 0.00 0.00 +0.030 A ATOM 20 C LIG 1 -6.355 -3.431 -1.573 0.00 0.00 +0.002 A ENDBRANCH 8 16 ENDBRANCH 1 10 BRANCH 3 21 ATOM 21 C LIG 1 2.284 -1.010 -0.707 0.00 0.00 +0.383 C ATOM 22 O LIG 1 2.688 -1.317 -1.864 0.00 0.00 -0.244 OA ATOM 23 O LIG 1 2.906 -0.483 0.256 0.00 0.00 -0.244 OA ENDBRANCH 3 21 BRANCH 5 24 ATOM 24 O LIG 1 -0.945 1.886 -0.340 0.00 0.00 -0.442 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.325 2.973 -1.191 0.00 0.00 +0.138 C ATOM 26 C LIG 1 -0.059 3.591 -1.784 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -2.069 3.992 -0.332 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -2.234 2.432 -2.293 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 5 ENDMDL MODEL 6351 REMARK Name = DCSD006949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.228 0.229 -1.998 0.00 0.00 +0.025 C ATOM 2 C LIG 1 -5.616 -0.548 -3.121 0.00 0.00 +0.070 C ATOM 3 C LIG 1 -4.521 -1.580 -2.859 0.00 0.00 +0.155 C ATOM 4 N LIG 1 -4.568 -2.715 -3.507 0.00 0.00 -0.178 NA ATOM 5 C LIG 1 -5.627 -2.942 -4.357 0.00 0.00 +0.323 C ATOM 6 N LIG 1 -6.762 -2.316 -4.383 0.00 0.00 -0.175 NA ATOM 7 C LIG 1 -6.866 -1.317 -3.461 0.00 0.00 +0.170 C ATOM 8 N LIG 1 -7.945 -1.038 -2.800 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 -7.530 -0.087 -1.907 0.00 0.00 +0.101 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.982 1.522 0.073 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -5.549 1.231 -1.216 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -4.459 1.911 -1.746 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -3.841 2.866 -0.954 0.00 0.00 +0.099 A ATOM 14 N LIG 1 -4.233 3.175 0.302 0.00 0.00 -0.242 NA ATOM 15 C LIG 1 -5.296 2.494 0.784 0.00 0.00 +0.099 A ENDBRANCH 1 11 BRANCH 3 16 ATOM 16 N LIG 1 -3.502 -1.253 -2.004 0.00 0.00 -0.220 N ATOM 17 H LIG 1 -3.536 -0.350 -1.600 0.00 0.00 +0.000 HD BRANCH 16 18 ATOM 18 C LIG 1 -2.453 -2.192 -1.730 0.00 0.00 +0.114 C BRANCH 18 19 ATOM 19 C LIG 1 -1.442 -1.612 -0.800 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -0.700 -2.522 0.134 0.00 0.00 +0.002 C ATOM 21 C LIG 1 -1.734 -1.577 0.671 0.00 0.00 +0.002 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 3 16 BRANCH 5 22 ATOM 22 O LIG 1 -5.390 -3.960 -5.218 0.00 0.00 -0.443 OA ATOM 23 C LIG 1 -6.475 -4.229 -6.089 0.00 0.00 +0.256 C ENDBRANCH 5 22 TORSDOF 5 ENDMDL MODEL 6352 REMARK Name = DCSD006951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.053 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 7.411 -2.192 1.715 0.00 0.00 +0.001 A ATOM 3 C LIG 1 7.339 -3.370 2.459 0.00 0.00 +0.018 A ATOM 4 C LIG 1 6.210 -4.183 2.370 0.00 0.00 +0.105 A ATOM 5 C LIG 1 5.152 -3.818 1.537 0.00 0.00 +0.014 A ATOM 6 C LIG 1 5.223 -2.640 0.793 0.00 0.00 -0.017 A ATOM 7 C LIG 1 6.353 -1.827 0.882 0.00 0.00 -0.004 A BRANCH 4 8 ATOM 8 S LIG 1 6.120 -5.656 3.302 0.00 0.00 +0.010 S ATOM 9 O LIG 1 7.471 -6.101 3.613 0.00 0.00 -0.169 OA ATOM 10 O LIG 1 5.200 -6.560 2.625 0.00 0.00 -0.169 OA ATOM 11 C LIG 1 5.371 -5.163 4.837 0.00 0.00 +0.182 C ENDBRANCH 4 8 ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.018 A ATOM 13 C LIG 1 2.739 -0.248 0.584 0.00 0.00 -0.001 A ATOM 14 C LIG 1 1.659 0.325 1.257 0.00 0.00 +0.037 A ATOM 15 C LIG 1 0.762 -0.485 1.954 0.00 0.00 +0.139 A ATOM 16 C LIG 1 0.945 -1.868 1.978 0.00 0.00 +0.037 A ATOM 17 C LIG 1 2.024 -2.441 1.305 0.00 0.00 -0.001 A BRANCH 15 18 ATOM 18 O LIG 1 -0.291 0.074 2.609 0.00 0.00 -0.474 OA BRANCH 18 19 ATOM 19 C LIG 1 -0.764 -0.602 3.773 0.00 0.00 +0.223 C BRANCH 19 20 ATOM 20 C LIG 1 -1.409 0.395 4.718 0.00 0.00 +0.142 C ATOM 21 CL LIG 1 -0.244 1.656 5.198 0.00 0.00 -0.110 Cl ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 6353 REMARK Name = DCSD006952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.037 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.139 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.037 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 6 BR LIG 1 -0.696 0.294 2.868 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.010 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 3.973 -2.191 -0.049 0.00 0.00 -0.474 OA BRANCH 8 9 ATOM 9 C LIG 1 4.330 -1.621 -1.308 0.00 0.00 +0.223 C BRANCH 9 10 ATOM 10 C LIG 1 5.806 -1.849 -1.573 0.00 0.00 +0.142 C ATOM 11 CL LIG 1 6.801 -1.116 -0.289 0.00 0.00 -0.110 Cl ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 2 8 TORSDOF 3 ENDMDL MODEL 6354 REMARK Name = DCSD006953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.105 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 -0.005 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 -0.003 A ENDROOT BRANCH 3 7 ATOM 7 S LIG 1 4.176 -2.395 2.903 0.00 0.00 +0.010 S ATOM 8 O LIG 1 4.842 -3.373 2.053 0.00 0.00 -0.169 OA ATOM 9 O LIG 1 3.647 -2.804 4.197 0.00 0.00 -0.169 OA ATOM 10 C LIG 1 5.335 -1.074 3.180 0.00 0.00 +0.182 C ENDBRANCH 3 7 BRANCH 5 11 ATOM 11 C LIG 1 -0.390 0.129 2.674 0.00 0.00 +0.121 C ATOM 12 CL LIG 1 0.075 1.687 3.394 0.00 0.00 -0.108 Cl ENDBRANCH 5 11 TORSDOF 2 ENDMDL MODEL 6355 REMARK Name = DCSD006954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 3.973 -2.191 -0.049 0.00 0.00 -0.454 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.727 -0.250 0.565 0.00 0.00 +0.038 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.145 A ATOM 4 C LIG 1 2.037 -2.438 1.324 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.958 -1.864 1.997 0.00 0.00 +0.015 A ATOM 6 C LIG 1 0.763 -0.483 1.954 0.00 0.00 +0.058 A ATOM 7 CL LIG 1 -0.568 0.224 2.783 0.00 0.00 -0.082 Cl ATOM 8 C LIG 1 1.648 0.323 1.238 0.00 0.00 +0.015 A ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 C LIG 1 5.210 -1.580 0.076 0.00 0.00 +0.145 A ATOM 10 C LIG 1 6.008 -1.384 -1.050 0.00 0.00 +0.038 A ATOM 11 C LIG 1 7.254 -0.768 -0.924 0.00 0.00 +0.010 A ATOM 12 C LIG 1 7.700 -0.349 0.330 0.00 0.00 +0.035 A ATOM 13 BR LIG 1 9.387 0.487 0.500 0.00 0.00 -0.049 Br ATOM 14 C LIG 1 6.901 -0.545 1.456 0.00 0.00 +0.010 A ATOM 15 C LIG 1 5.656 -1.160 1.330 0.00 0.00 +0.038 A ENDBRANCH 1 9 TORSDOF 2 ENDMDL MODEL 6356 REMARK Name = DCSD006955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.717 -0.426 1.002 0.00 0.00 +0.175 C ATOM 2 C LIG 1 2.322 0.875 1.060 0.00 0.00 +0.215 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 1.706 1.597 -0.041 0.00 0.00 +0.043 A ATOM 4 C LIG 1 2.496 2.291 -0.951 0.00 0.00 +0.024 A ATOM 5 C LIG 1 1.860 2.963 -1.982 0.00 0.00 +0.099 A ATOM 6 N LIG 1 0.520 2.986 -2.158 0.00 0.00 -0.242 NA ATOM 7 C LIG 1 -0.216 2.300 -1.254 0.00 0.00 +0.099 A ATOM 8 C LIG 1 0.323 1.597 -0.189 0.00 0.00 +0.024 A ENDBRANCH 2 3 BRANCH 1 9 ATOM 9 C LIG 1 3.316 -1.061 2.134 0.00 0.00 +0.114 C ATOM 10 N LIG 1 3.803 -1.578 3.051 0.00 0.00 -0.190 NA ENDBRANCH 1 9 BRANCH 2 11 ATOM 11 O LIG 1 2.488 1.603 2.236 0.00 0.00 -0.285 OA ATOM 12 H LIG 1 2.899 1.043 2.896 0.00 0.00 +0.000 HD ENDBRANCH 2 11 BRANCH 1 13 ATOM 13 C LIG 1 2.548 -1.181 -0.199 0.00 0.00 +0.114 C ATOM 14 N LIG 1 2.411 -1.798 -1.173 0.00 0.00 -0.190 NA ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 6357 REMARK Name = DCSD006956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.496 0.679 1.476 0.00 0.00 +0.157 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -0.719 0.502 5.146 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.067 -0.581 4.752 0.00 0.00 -0.000 A ATOM 4 C LIG 1 0.787 -0.523 3.559 0.00 0.00 -0.002 A ATOM 5 C LIG 1 0.722 0.618 2.759 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.064 1.701 3.153 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -0.784 1.643 4.346 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 N LIG 1 0.667 0.165 0.396 0.00 0.00 -0.211 N ATOM 9 N LIG 1 -0.139 0.937 -0.317 0.00 0.00 -0.043 NA ATOM 10 N LIG 1 -0.802 0.088 -1.238 0.00 0.00 -0.023 NA ATOM 11 N LIG 1 -0.443 -1.114 -1.105 0.00 0.00 -0.111 NA ATOM 12 C LIG 1 0.553 -1.213 -0.037 0.00 0.00 +0.178 C BRANCH 12 13 ATOM 13 C LIG 1 1.868 -1.719 -0.595 0.00 0.00 +0.162 C ATOM 14 CL LIG 1 1.660 -3.329 -1.315 0.00 0.00 -0.105 Cl ENDBRANCH 12 13 ENDBRANCH 1 8 TORSDOF 3 ENDMDL MODEL 6358 REMARK Name = DCSD006957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.145 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.234 C ATOM 8 O LIG 1 4.992 -2.769 0.486 0.00 0.00 -0.283 OA ENDBRANCH 2 7 BRANCH 5 9 ATOM 9 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.454 OA BRANCH 9 10 ATOM 10 C LIG 1 -1.561 -0.199 2.140 0.00 0.00 +0.145 A ATOM 11 C LIG 1 -2.493 0.831 2.010 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -3.775 0.556 1.535 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -4.126 -0.749 1.190 0.00 0.00 +0.058 A ATOM 14 CL LIG 1 -5.708 -1.089 0.606 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 -3.194 -1.779 1.320 0.00 0.00 +0.015 A ATOM 16 C LIG 1 -1.912 -1.504 1.795 0.00 0.00 +0.038 A ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 3 ENDMDL MODEL 6359 REMARK Name = DCSD006958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.145 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.234 C ATOM 8 O LIG 1 4.992 -2.769 0.486 0.00 0.00 -0.283 OA ENDBRANCH 2 7 BRANCH 5 9 ATOM 9 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.454 OA BRANCH 9 10 ATOM 10 C LIG 1 -0.724 1.319 2.189 0.00 0.00 +0.145 A ATOM 11 C LIG 1 -2.089 1.565 2.033 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -2.528 2.818 1.607 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -1.602 3.826 1.336 0.00 0.00 +0.140 A ATOM 14 F LIG 1 -2.024 5.030 0.926 0.00 0.00 -0.204 F ATOM 15 C LIG 1 -0.238 3.581 1.491 0.00 0.00 +0.033 A ATOM 16 C LIG 1 0.201 2.328 1.918 0.00 0.00 +0.040 A ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 3 ENDMDL MODEL 6360 REMARK Name = DCSD006959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.006 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.042 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.147 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.038 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.046 -2.228 -0.094 0.00 0.00 +0.234 C ATOM 8 O LIG 1 4.992 -2.769 0.486 0.00 0.00 -0.283 OA ENDBRANCH 2 7 BRANCH 5 9 ATOM 9 O LIG 1 -0.289 0.075 2.612 0.00 0.00 -0.436 OA BRANCH 9 10 ATOM 10 C LIG 1 -0.195 1.413 2.958 0.00 0.00 +0.230 A ATOM 11 N LIG 1 0.942 2.057 2.611 0.00 0.00 -0.209 NA ATOM 12 C LIG 1 1.021 3.362 2.954 0.00 0.00 +0.113 A ATOM 13 C LIG 1 0.022 4.050 3.624 0.00 0.00 +0.077 A ATOM 14 CL LIG 1 0.203 5.708 4.022 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -1.132 3.353 3.963 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -1.251 2.009 3.628 0.00 0.00 +0.059 A ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 3 ENDMDL MODEL 6361 REMARK Name = DCSD006960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.242 2.220 -1.761 0.00 0.00 +0.099 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.233 1.217 -1.427 0.00 0.00 -0.269 NA ATOM 3 C LIG 1 -0.054 1.838 -0.806 0.00 0.00 +0.075 C ATOM 4 C LIG 1 1.018 0.807 -0.384 0.00 0.00 +0.046 C ATOM 5 C LIG 1 0.379 -0.187 0.600 0.00 0.00 +0.020 C ATOM 6 C LIG 1 -0.020 0.420 1.999 0.00 0.00 +0.052 C ATOM 7 C LIG 1 0.662 1.714 2.417 0.00 0.00 +0.007 C ATOM 8 C LIG 1 -1.467 0.481 2.443 0.00 0.00 +0.007 C ATOM 9 C LIG 1 0.677 -0.784 2.642 0.00 0.00 +0.150 C ATOM 10 O LIG 1 0.656 -1.274 3.751 0.00 0.00 -0.296 OA ATOM 11 C LIG 1 -0.755 -0.904 -0.159 0.00 0.00 +0.046 C ATOM 12 C LIG 1 -0.140 -1.633 -1.370 0.00 0.00 +0.143 C ATOM 13 O LIG 1 0.548 -0.736 -2.247 0.00 0.00 -0.354 OA ATOM 14 C LIG 1 1.397 -1.139 1.336 0.00 0.00 +0.065 C ATOM 15 C LIG 1 1.571 0.008 -1.579 0.00 0.00 +0.143 C ATOM 16 C LIG 1 -1.803 0.148 -0.595 0.00 0.00 +0.075 C ENDBRANCH 1 2 BRANCH 1 18 ATOM 17 C LIG 1 -1.712 4.417 -2.849 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -1.850 3.034 -2.960 0.00 0.00 -0.006 A ATOM 19 C LIG 1 -1.625 2.406 -4.186 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -1.262 3.162 -5.300 0.00 0.00 +0.037 A ATOM 21 C LIG 1 -1.124 4.545 -5.189 0.00 0.00 +0.145 A ATOM 22 C LIG 1 -1.348 5.173 -3.964 0.00 0.00 +0.037 A BRANCH 21 23 ATOM 23 O LIG 1 -0.770 5.284 -6.277 0.00 0.00 -0.454 OA BRANCH 23 24 ATOM 24 C LIG 1 0.265 4.812 -7.066 0.00 0.00 +0.145 A ATOM 25 C LIG 1 0.140 4.816 -8.456 0.00 0.00 +0.038 A ATOM 26 C LIG 1 1.182 4.340 -9.251 0.00 0.00 +0.015 A ATOM 27 C LIG 1 2.349 3.860 -8.657 0.00 0.00 +0.058 A ATOM 28 CL LIG 1 3.635 3.271 -9.639 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 2.474 3.856 -7.268 0.00 0.00 +0.015 A ATOM 30 C LIG 1 1.432 4.332 -6.473 0.00 0.00 +0.038 A ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 1 18 TORSDOF 4 ENDMDL MODEL 6362 REMARK Name = DCSD006961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.436 OA ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.022 A ATOM 4 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.031 C ATOM 5 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.001 A ATOM 6 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 7 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.147 A ATOM 8 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 C LIG 1 -1.379 -0.731 2.888 0.00 0.00 +0.230 A ATOM 10 N LIG 1 -1.308 -2.018 2.480 0.00 0.00 -0.209 NA ATOM 11 C LIG 1 -2.379 -2.795 2.756 0.00 0.00 +0.108 A ATOM 12 C LIG 1 -3.511 -2.349 3.417 0.00 0.00 +0.049 A ATOM 13 I LIG 1 -5.098 -3.619 3.791 0.00 0.00 -0.041 I ATOM 14 C LIG 1 -3.547 -1.019 3.822 0.00 0.00 +0.012 A ATOM 15 C LIG 1 -2.465 -0.188 3.556 0.00 0.00 +0.059 A ENDBRANCH 1 9 TORSDOF 2 ENDMDL MODEL 6363 REMARK Name = DCSD006962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.493 0.880 -0.795 0.00 0.00 -0.269 NA ATOM 2 C LIG 1 -0.864 2.058 -0.182 0.00 0.00 +0.074 C ATOM 3 C LIG 1 0.672 1.928 -0.079 0.00 0.00 +0.036 C ATOM 4 C LIG 1 1.099 0.778 0.851 0.00 0.00 +0.098 C ATOM 5 N LIG 1 0.785 -0.551 0.305 0.00 0.00 -0.246 N ATOM 6 C LIG 1 1.080 -0.773 -1.114 0.00 0.00 +0.098 C ATOM 7 C LIG 1 0.648 0.399 -2.013 0.00 0.00 +0.036 C ATOM 8 C LIG 1 0.387 -1.630 1.104 0.00 0.00 +0.405 C ATOM 9 O LIG 1 0.261 -2.784 0.697 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 1.251 1.696 -1.475 0.00 0.00 +0.006 C ATOM 11 C LIG 1 -0.887 0.544 -2.092 0.00 0.00 +0.074 C ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -2.937 1.060 -0.921 0.00 0.00 +0.099 C BRANCH 12 19 ATOM 13 C LIG 1 -5.145 -1.795 -2.118 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -5.041 -2.686 -1.036 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -4.251 -2.323 0.050 0.00 0.00 +0.145 A ATOM 16 O LIG 1 -4.271 -3.304 0.996 0.00 0.00 -0.450 OA ATOM 17 C LIG 1 -5.070 -4.295 0.520 0.00 0.00 +0.180 A ATOM 18 C LIG 1 -3.549 -1.123 0.139 0.00 0.00 +0.035 A ATOM 19 C LIG 1 -3.667 -0.252 -0.948 0.00 0.00 -0.003 A ATOM 20 C LIG 1 -5.566 -3.967 -0.720 0.00 0.00 +0.044 A ATOM 21 C LIG 1 -4.450 -0.580 -2.058 0.00 0.00 -0.003 A ENDBRANCH 12 19 ENDBRANCH 1 12 BRANCH 8 22 ATOM 22 O LIG 1 0.150 -1.266 2.404 0.00 0.00 -0.442 OA BRANCH 22 23 ATOM 23 C LIG 1 -0.261 -2.315 3.288 0.00 0.00 +0.138 C ATOM 24 C LIG 1 -1.571 -2.905 2.767 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -0.460 -1.700 4.671 0.00 0.00 +0.044 C ATOM 26 C LIG 1 0.837 -3.377 3.325 0.00 0.00 +0.044 C ENDBRANCH 22 23 ENDBRANCH 8 22 TORSDOF 4 ENDMDL MODEL 6364 REMARK Name = DCSD006963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.493 0.880 -0.795 0.00 0.00 -0.269 NA ATOM 2 C LIG 1 -0.864 2.058 -0.182 0.00 0.00 +0.074 C ATOM 3 C LIG 1 0.672 1.928 -0.079 0.00 0.00 +0.036 C ATOM 4 C LIG 1 1.099 0.778 0.851 0.00 0.00 +0.098 C ATOM 5 N LIG 1 0.785 -0.551 0.305 0.00 0.00 -0.246 N ATOM 6 C LIG 1 1.080 -0.773 -1.114 0.00 0.00 +0.098 C ATOM 7 C LIG 1 0.648 0.399 -2.013 0.00 0.00 +0.036 C ATOM 8 C LIG 1 0.387 -1.630 1.104 0.00 0.00 +0.405 C ATOM 9 O LIG 1 0.261 -2.784 0.697 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 1.251 1.696 -1.475 0.00 0.00 +0.006 C ATOM 11 C LIG 1 -0.887 0.544 -2.092 0.00 0.00 +0.074 C ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -2.937 1.060 -0.921 0.00 0.00 +0.099 C BRANCH 12 17 ATOM 13 C LIG 1 -4.978 -1.296 -3.079 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -4.879 -2.486 -2.359 0.00 0.00 +0.042 A ATOM 15 C LIG 1 -4.148 -2.524 -1.171 0.00 0.00 +0.196 A ATOM 16 C LIG 1 -3.517 -1.371 -0.703 0.00 0.00 +0.039 A ATOM 17 C LIG 1 -3.617 -0.181 -1.423 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -4.347 -0.143 -2.611 0.00 0.00 -0.003 A BRANCH 15 19 ATOM 19 O LIG 1 -4.052 -3.686 -0.468 0.00 0.00 -0.287 OA ATOM 20 H LIG 1 -3.515 -3.552 0.329 0.00 0.00 +0.000 HD ENDBRANCH 15 19 ENDBRANCH 12 17 ENDBRANCH 1 12 BRANCH 8 21 ATOM 21 O LIG 1 0.150 -1.266 2.404 0.00 0.00 -0.442 OA BRANCH 21 22 ATOM 22 C LIG 1 -0.261 -2.315 3.288 0.00 0.00 +0.138 C ATOM 23 C LIG 1 -1.571 -2.905 2.767 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -0.460 -1.700 4.671 0.00 0.00 +0.044 C ATOM 25 C LIG 1 0.837 -3.377 3.325 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 8 21 TORSDOF 5 ENDMDL MODEL 6365 REMARK Name = DCSD006964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.006 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.147 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.121 C ATOM 8 CL LIG 1 5.162 -0.985 -0.741 0.00 0.00 -0.108 Cl ENDBRANCH 2 7 BRANCH 5 9 ATOM 9 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.436 OA BRANCH 9 10 ATOM 10 C LIG 1 -0.192 1.414 2.957 0.00 0.00 +0.230 A ATOM 11 N LIG 1 0.945 2.057 2.611 0.00 0.00 -0.209 NA ATOM 12 C LIG 1 1.026 3.362 2.953 0.00 0.00 +0.113 A ATOM 13 C LIG 1 0.027 4.051 3.623 0.00 0.00 +0.077 A ATOM 14 CL LIG 1 0.210 5.709 4.021 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -1.128 3.356 3.962 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -1.248 2.012 3.627 0.00 0.00 +0.059 A ENDBRANCH 9 10 ENDBRANCH 5 9 TORSDOF 3 ENDMDL MODEL 6366 REMARK Name = DCSD006965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.184 2.253 -1.687 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.092 1.126 -0.890 0.00 0.00 -0.004 A ATOM 3 C LIG 1 0.002 -0.303 -1.310 0.00 0.00 +0.123 C ATOM 4 N LIG 1 0.072 -1.030 -0.038 0.00 0.00 -0.238 N ATOM 5 C LIG 1 0.028 -0.130 1.124 0.00 0.00 +0.124 C ATOM 6 C LIG 1 0.170 -2.410 0.026 0.00 0.00 +0.405 C ATOM 7 O LIG 1 0.205 -3.146 -0.957 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -0.077 1.225 0.507 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -0.154 2.454 1.138 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -0.247 3.598 0.342 0.00 0.00 +0.196 A ATOM 11 C LIG 1 -0.262 3.498 -1.059 0.00 0.00 +0.042 A ENDROOT BRANCH 10 12 ATOM 12 O LIG 1 -0.324 4.826 0.929 0.00 0.00 -0.287 OA ATOM 13 H LIG 1 -0.382 5.518 0.252 0.00 0.00 +0.000 HD ENDBRANCH 10 12 BRANCH 6 14 ATOM 14 O LIG 1 0.221 -2.859 1.319 0.00 0.00 -0.442 OA BRANCH 14 15 ATOM 15 C LIG 1 0.322 -4.278 1.485 0.00 0.00 +0.138 C ATOM 16 C LIG 1 -0.908 -4.930 0.856 0.00 0.00 +0.044 C ATOM 17 C LIG 1 0.373 -4.562 2.985 0.00 0.00 +0.044 C ATOM 18 C LIG 1 1.603 -4.757 0.803 0.00 0.00 +0.044 C ENDBRANCH 14 15 ENDBRANCH 6 14 TORSDOF 3 ENDMDL MODEL 6367 REMARK Name = DCSD006966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.082 0.695 5.078 0.00 0.00 +0.123 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.830 0.100 4.671 0.00 0.00 -0.168 N ATOM 3 H LIG 1 -1.639 0.019 3.677 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.880 -0.365 5.556 0.00 0.00 +0.421 C ATOM 5 O LIG 1 -0.966 -0.338 6.779 0.00 0.00 -0.225 OA BRANCH 4 6 ATOM 6 O LIG 1 0.189 -0.870 4.867 0.00 0.00 -0.441 OA BRANCH 6 7 ATOM 7 C LIG 1 1.256 -1.390 5.660 0.00 0.00 +0.138 C ATOM 8 C LIG 1 1.806 -0.263 6.534 0.00 0.00 +0.044 C ATOM 9 C LIG 1 2.332 -1.903 4.705 0.00 0.00 +0.044 C ATOM 10 C LIG 1 0.712 -2.530 6.520 0.00 0.00 +0.044 C ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -2.981 2.208 5.257 0.00 0.00 +0.050 C BRANCH 11 16 ATOM 12 C LIG 1 -3.235 4.036 1.938 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -1.891 4.256 1.639 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -0.900 3.811 2.514 0.00 0.00 +0.195 A ATOM 15 C LIG 1 -1.253 3.146 3.688 0.00 0.00 +0.038 A ATOM 16 C LIG 1 -2.598 2.926 3.987 0.00 0.00 -0.017 A ATOM 17 C LIG 1 -3.589 3.371 3.112 0.00 0.00 -0.004 A BRANCH 14 18 ATOM 18 O LIG 1 0.412 4.025 2.222 0.00 0.00 -0.287 OA ATOM 19 H LIG 1 0.977 3.660 2.922 0.00 0.00 +0.000 HD ENDBRANCH 14 18 ENDBRANCH 11 16 ENDBRANCH 1 11 TORSDOF 6 ENDMDL MODEL 6368 REMARK Name = DCSD006967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.139 -2.933 5.633 0.00 0.00 +0.139 A ATOM 2 C LIG 1 3.016 -3.555 6.523 0.00 0.00 +0.040 A ATOM 3 C LIG 1 2.518 -4.390 7.523 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.144 -4.604 7.634 0.00 0.00 +0.139 A ATOM 5 C LIG 1 0.268 -3.982 6.745 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.765 -3.147 5.744 0.00 0.00 +0.040 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.628 -2.114 4.650 0.00 0.00 -0.471 OA BRANCH 7 8 ATOM 8 C LIG 1 1.674 -1.517 3.780 0.00 0.00 +0.232 C BRANCH 8 12 ATOM 9 C LIG 1 3.710 0.827 0.832 0.00 0.00 +0.000 A ATOM 10 C LIG 1 3.437 -0.519 0.587 0.00 0.00 -0.000 A ATOM 11 C LIG 1 2.774 -1.282 1.547 0.00 0.00 -0.001 A ATOM 12 C LIG 1 2.384 -0.700 2.753 0.00 0.00 +0.021 A ATOM 13 C LIG 1 2.657 0.646 2.999 0.00 0.00 -0.001 A ATOM 14 C LIG 1 3.320 1.409 2.038 0.00 0.00 -0.000 A ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 15 ATOM 15 O LIG 1 0.658 -5.419 8.610 0.00 0.00 -0.474 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.552 -6.119 8.328 0.00 0.00 +0.223 C BRANCH 16 17 ATOM 17 C LIG 1 -0.599 -7.405 9.132 0.00 0.00 +0.142 C ATOM 18 CL LIG 1 0.792 -8.447 8.741 0.00 0.00 -0.110 Cl ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 4 15 TORSDOF 6 ENDMDL MODEL 6369 REMARK Name = DCSD006968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.571 0.104 -2.987 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.298 0.219 -1.612 0.00 0.00 -0.024 A ATOM 3 C LIG 1 0.913 -0.498 -1.055 0.00 0.00 +0.048 C ATOM 4 C LIG 1 0.564 -1.501 0.044 0.00 0.00 +0.101 C ATOM 5 N LIG 1 0.331 -0.831 1.327 0.00 0.00 -0.245 N ATOM 6 C LIG 1 -0.928 -0.101 1.467 0.00 0.00 +0.101 C ATOM 7 C LIG 1 -0.913 1.205 0.673 0.00 0.00 +0.048 C ATOM 8 C LIG 1 1.308 -0.729 2.328 0.00 0.00 +0.405 C ATOM 9 O LIG 1 1.135 -0.172 3.411 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -1.147 1.008 -0.808 0.00 0.00 -0.024 A ATOM 11 C LIG 1 -2.242 1.658 -1.405 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -2.501 1.528 -2.769 0.00 0.00 +0.034 A ATOM 13 BR LIG 1 -3.983 2.410 -3.541 0.00 0.00 -0.049 Br ATOM 14 C LIG 1 -1.665 0.750 -3.560 0.00 0.00 +0.006 A ENDROOT BRANCH 8 15 ATOM 15 O LIG 1 2.496 -1.311 1.969 0.00 0.00 -0.442 OA BRANCH 15 16 ATOM 16 C LIG 1 3.551 -1.240 2.936 0.00 0.00 +0.138 C ATOM 17 C LIG 1 3.865 0.231 3.206 0.00 0.00 +0.044 C ATOM 18 C LIG 1 4.766 -1.949 2.342 0.00 0.00 +0.044 C ATOM 19 C LIG 1 3.089 -1.942 4.212 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 8 15 TORSDOF 2 ENDMDL MODEL 6370 REMARK Name = DCSD006969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.031 -2.827 1.579 0.00 0.00 -0.001 A ATOM 2 C LIG 1 1.451 -3.575 0.471 0.00 0.00 -0.023 A ATOM 3 C LIG 1 2.041 -4.946 0.670 0.00 0.00 +0.048 C ATOM 4 C LIG 1 1.900 -5.798 -0.586 0.00 0.00 +0.102 C ATOM 5 N LIG 1 2.425 -5.085 -1.748 0.00 0.00 -0.242 N ATOM 6 C LIG 1 1.824 -3.777 -2.039 0.00 0.00 +0.123 C ATOM 7 C LIG 1 3.337 -5.709 -2.605 0.00 0.00 +0.405 C ATOM 8 O LIG 1 3.856 -6.803 -2.390 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 1.368 -3.017 -0.818 0.00 0.00 -0.003 A ATOM 10 C LIG 1 0.836 -1.729 -0.975 0.00 0.00 +0.039 A ATOM 11 C LIG 1 0.408 -0.998 0.133 0.00 0.00 +0.196 A ATOM 12 C LIG 1 0.508 -1.546 1.409 0.00 0.00 +0.042 A ENDROOT BRANCH 11 13 ATOM 13 O LIG 1 -0.103 0.253 -0.033 0.00 0.00 -0.287 OA ATOM 14 H LIG 1 -0.107 0.492 -0.974 0.00 0.00 +0.000 HD ENDBRANCH 11 13 BRANCH 7 15 ATOM 15 O LIG 1 3.591 -4.968 -3.730 0.00 0.00 -0.442 OA BRANCH 15 16 ATOM 16 C LIG 1 4.511 -5.539 -4.667 0.00 0.00 +0.138 C ATOM 17 C LIG 1 5.859 -5.729 -3.971 0.00 0.00 +0.044 C ATOM 18 C LIG 1 4.643 -4.565 -5.835 0.00 0.00 +0.044 C ATOM 19 C LIG 1 3.952 -6.878 -5.144 0.00 0.00 +0.044 C ENDBRANCH 15 16 ENDBRANCH 7 15 TORSDOF 3 ENDMDL MODEL 6371 REMARK Name = DCSD006970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.034 0.060 -0.689 0.00 0.00 +0.243 C ATOM 2 N LIG 1 -0.508 0.383 0.423 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.595 1.313 0.738 0.00 0.00 +0.134 C ATOM 4 C LIG 1 0.207 -0.380 1.439 0.00 0.00 +0.203 C ATOM 5 N LIG 1 1.199 -1.130 0.655 0.00 0.00 -0.125 NA ATOM 6 N LIG 1 1.065 -0.845 -0.569 0.00 0.00 -0.122 NA ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.403 0.599 -1.997 0.00 0.00 +0.378 C ATOM 8 O LIG 1 -1.527 0.454 -2.429 0.00 0.00 -0.241 OA BRANCH 7 9 ATOM 9 O LIG 1 0.647 1.239 -2.559 0.00 0.00 -0.439 OA ATOM 10 C LIG 1 0.380 1.820 -3.839 0.00 0.00 +0.256 C ENDBRANCH 7 9 ENDBRANCH 1 7 TORSDOF 2 ENDMDL MODEL 6372 REMARK Name = DCSD006971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.145 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 4.074 -2.243 -0.112 0.00 0.00 +0.136 C BRANCH 7 8 ATOM 8 N LIG 1 3.738 -3.512 -0.706 0.00 0.00 -0.126 NA ATOM 9 H LIG 1 2.835 -3.626 -1.135 0.00 0.00 +0.000 HD ATOM 10 H LIG 1 4.468 -4.186 -0.865 0.00 0.00 +0.000 HD ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 11 ATOM 11 O LIG 1 -0.288 0.076 2.612 0.00 0.00 -0.454 OA BRANCH 11 12 ATOM 12 C LIG 1 -0.849 -0.638 3.657 0.00 0.00 +0.145 A ATOM 13 C LIG 1 -1.155 0.005 4.857 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.719 -0.715 5.910 0.00 0.00 +0.015 A ATOM 15 C LIG 1 -1.978 -2.078 5.764 0.00 0.00 +0.058 A ATOM 16 CL LIG 1 -2.672 -2.966 7.064 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 -1.672 -2.721 4.564 0.00 0.00 +0.015 A ATOM 18 C LIG 1 -1.108 -2.001 3.511 0.00 0.00 +0.038 A ENDBRANCH 11 12 ENDBRANCH 5 11 TORSDOF 4 ENDMDL MODEL 6373 REMARK Name = DCSD006972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.310 0.451 2.031 0.00 0.00 -0.018 A ATOM 2 C LIG 1 -0.575 -0.755 2.680 0.00 0.00 -0.001 A ATOM 3 C LIG 1 -0.755 -1.922 1.937 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -0.670 -1.883 0.545 0.00 0.00 +0.139 A ATOM 5 C LIG 1 -0.406 -0.676 -0.104 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -0.226 0.490 0.639 0.00 0.00 -0.001 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.118 1.698 2.826 0.00 0.00 +0.053 C BRANCH 7 12 ATOM 8 C LIG 1 3.342 2.223 4.317 0.00 0.00 -0.001 A ATOM 9 C LIG 1 4.000 2.872 3.272 0.00 0.00 -0.003 A ATOM 10 C LIG 1 3.324 3.140 2.082 0.00 0.00 -0.006 A ATOM 11 C LIG 1 1.990 2.759 1.937 0.00 0.00 -0.007 A ATOM 12 C LIG 1 1.332 2.111 2.982 0.00 0.00 -0.018 A ATOM 13 C LIG 1 2.008 1.842 4.172 0.00 0.00 -0.004 A BRANCH 10 14 ATOM 14 C LIG 1 4.027 3.833 0.964 0.00 0.00 +0.121 C ATOM 15 CL LIG 1 5.146 2.723 0.141 0.00 0.00 -0.108 Cl ENDBRANCH 10 14 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 4 16 ATOM 16 O LIG 1 -0.849 -3.028 -0.185 0.00 0.00 -0.474 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.151 -3.116 -1.421 0.00 0.00 +0.223 C BRANCH 17 18 ATOM 18 C LIG 1 0.159 -4.570 -1.723 0.00 0.00 +0.120 C BRANCH 18 19 ATOM 19 N LIG 1 0.844 -4.668 -3.011 0.00 0.00 -0.265 NA ATOM 20 C LIG 1 2.265 -4.321 -2.873 0.00 0.00 +0.105 C ATOM 21 C LIG 1 2.960 -4.442 -4.226 0.00 0.00 +0.160 C ATOM 22 O LIG 1 2.819 -5.766 -4.741 0.00 0.00 -0.351 OA ATOM 23 C LIG 1 1.441 -6.101 -4.909 0.00 0.00 +0.160 C ATOM 24 C LIG 1 0.708 -6.019 -3.572 0.00 0.00 +0.105 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 7 ENDMDL MODEL 6374 REMARK Name = DCSD006973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 3.889 -2.232 2.705 0.00 0.00 -0.471 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.692 -2.026 2.091 0.00 0.00 +0.139 A ATOM 3 C LIG 1 1.665 -1.367 2.768 0.00 0.00 +0.040 A ATOM 4 C LIG 1 0.439 -1.156 2.139 0.00 0.00 +0.045 A ATOM 5 C LIG 1 0.238 -1.603 0.832 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.265 -2.261 0.156 0.00 0.00 +0.003 A ATOM 7 C LIG 1 2.492 -2.473 0.785 0.00 0.00 +0.037 A BRANCH 4 8 ATOM 8 C LIG 1 -0.632 -0.470 2.845 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -1.738 -0.252 2.344 0.00 0.00 -0.283 OA ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 4.895 -2.912 1.956 0.00 0.00 +0.232 C BRANCH 10 14 ATOM 11 C LIG 1 8.394 -3.363 4.397 0.00 0.00 +0.000 A ATOM 12 C LIG 1 7.408 -4.350 4.402 0.00 0.00 -0.000 A ATOM 13 C LIG 1 6.271 -4.203 3.608 0.00 0.00 -0.001 A ATOM 14 C LIG 1 6.119 -3.069 2.810 0.00 0.00 +0.021 A ATOM 15 C LIG 1 7.105 -2.083 2.805 0.00 0.00 -0.001 A ATOM 16 C LIG 1 8.242 -2.229 3.599 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6375 REMARK Name = DCSD006974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.233 1.555 -4.487 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.438 0.430 -3.687 0.00 0.00 -0.006 A ATOM 3 C LIG 1 1.716 -0.117 -3.569 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.788 0.460 -4.250 0.00 0.00 +0.037 A ATOM 5 C LIG 1 2.582 1.584 -5.049 0.00 0.00 +0.145 A ATOM 6 C LIG 1 1.305 2.132 -5.167 0.00 0.00 +0.037 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.716 -0.192 -2.955 0.00 0.00 +0.099 C BRANCH 7 8 ATOM 8 N LIG 1 -0.504 -0.202 -1.509 0.00 0.00 -0.268 NA ATOM 9 C LIG 1 -0.685 1.146 -0.940 0.00 0.00 +0.082 C ATOM 10 C LIG 1 -0.520 1.182 0.592 0.00 0.00 +0.103 C ATOM 11 C LIG 1 0.864 0.734 1.077 0.00 0.00 +0.151 C ATOM 12 O LIG 1 1.166 -0.611 0.684 0.00 0.00 -0.353 OA ATOM 13 C LIG 1 0.197 -1.554 1.159 0.00 0.00 +0.151 C ATOM 14 C LIG 1 -1.220 -1.220 0.677 0.00 0.00 +0.103 C ATOM 15 C LIG 1 -1.503 0.184 1.151 0.00 0.00 +0.158 C ATOM 16 O LIG 1 -2.429 0.480 1.896 0.00 0.00 -0.296 OA ATOM 17 C LIG 1 -1.369 -1.201 -0.857 0.00 0.00 +0.082 C ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 5 18 ATOM 18 O LIG 1 3.628 2.147 -5.715 0.00 0.00 -0.454 OA BRANCH 18 19 ATOM 19 C LIG 1 4.811 2.327 -5.019 0.00 0.00 +0.145 A ATOM 20 C LIG 1 6.027 1.982 -5.610 0.00 0.00 +0.038 A ATOM 21 C LIG 1 7.219 2.162 -4.909 0.00 0.00 +0.015 A ATOM 22 C LIG 1 7.196 2.688 -3.617 0.00 0.00 +0.058 A ATOM 23 CL LIG 1 8.668 2.909 -2.752 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 5.981 3.033 -3.026 0.00 0.00 +0.015 A ATOM 25 C LIG 1 4.789 2.852 -3.727 0.00 0.00 +0.038 A ENDBRANCH 18 19 ENDBRANCH 5 18 TORSDOF 4 ENDMDL MODEL 6376 REMARK Name = DCSD006975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.044 A ATOM 2 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.079 A ATOM 3 CL LIG 1 -0.132 0.243 -0.568 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.110 A ATOM 5 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.237 NA ATOM 6 CA LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.151 A ATOM 7 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.162 A ATOM 8 F LIG 1 2.766 -0.297 3.567 0.00 0.00 -0.202 F ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 0.951 -2.127 4.720 0.00 0.00 +0.255 C ATOM 10 O LIG 1 0.164 -2.929 5.233 0.00 0.00 -0.281 OA ENDBRANCH 6 9 TORSDOF 1 ENDMDL MODEL 6377 REMARK Name = DCSD006976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.019 A ATOM 2 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.063 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.212 NA ATOM 4 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.279 A ATOM 5 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.066 A ATOM 6 C LIG 1 -1.888 -1.722 0.880 0.00 0.00 +0.052 C ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.077 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 2.346 0.898 1.045 0.00 0.00 +0.419 C ATOM 9 F LIG 1 3.587 0.361 0.856 0.00 0.00 -0.166 F ATOM 10 F LIG 1 2.545 2.020 1.800 0.00 0.00 -0.166 F ATOM 11 F LIG 1 1.957 1.360 -0.181 0.00 0.00 -0.166 F ENDBRANCH 7 8 BRANCH 4 12 ATOM 12 O LIG 1 0.968 -2.075 4.649 0.00 0.00 -0.265 OA ATOM 13 H LIG 1 1.804 -1.744 5.003 0.00 0.00 +0.000 HD ENDBRANCH 4 12 TORSDOF 2 ENDMDL MODEL 6378 REMARK Name = DCSD006977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.067 A ATOM 2 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.279 A ATOM 3 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.212 NA ATOM 4 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -1.895 -1.741 0.902 0.00 0.00 +0.052 C ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.093 A ATOM 7 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.084 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 2.365 0.898 1.068 0.00 0.00 +0.419 C ATOM 9 F LIG 1 1.813 2.123 0.834 0.00 0.00 -0.166 F ATOM 10 F LIG 1 2.884 0.493 -0.128 0.00 0.00 -0.166 F ATOM 11 F LIG 1 3.448 1.129 1.868 0.00 0.00 -0.166 F ENDBRANCH 7 8 BRANCH 2 12 ATOM 12 O LIG 1 0.967 -2.075 4.649 0.00 0.00 -0.265 OA ATOM 13 H LIG 1 1.804 -1.744 5.004 0.00 0.00 +0.000 HD ENDBRANCH 2 12 BRANCH 6 14 ATOM 14 C LIG 1 -0.075 0.146 -0.336 0.00 0.00 +0.342 C ATOM 15 O LIG 1 -0.715 1.188 -0.514 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 0.439 -0.622 -1.343 0.00 0.00 -0.441 OA ATOM 17 C LIG 1 0.209 -0.169 -2.681 0.00 0.00 +0.256 C ENDBRANCH 14 16 ENDBRANCH 6 14 TORSDOF 4 ENDMDL MODEL 6379 REMARK Name = DCSD006978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -3.354 0.545 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.256 -3.684 0.140 0.00 0.00 +0.001 A ATOM 3 C LIG 1 2.117 -2.660 -0.322 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.648 -1.337 -0.366 0.00 0.00 +0.003 A ATOM 5 C LIG 1 0.350 -1.028 0.039 0.00 0.00 +0.036 A ATOM 6 C LIG 1 3.421 -2.990 -0.727 0.00 0.00 +0.001 A ATOM 7 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.007 A ATOM 8 C LIG 1 3.023 -5.317 -0.221 0.00 0.00 +0.035 A ATOM 9 BR LIG 1 3.632 -7.105 -0.154 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 1.724 -5.007 0.185 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.497 -2.034 0.494 0.00 0.00 +0.003 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -0.120 0.348 -0.012 0.00 0.00 +0.184 C ATOM 13 O LIG 1 0.640 1.255 -0.406 0.00 0.00 -0.290 OA BRANCH 12 14 ATOM 14 C LIG 1 -1.547 0.665 0.439 0.00 0.00 +0.136 C ATOM 15 BR LIG 1 -1.954 2.550 0.194 0.00 0.00 -0.072 Br ENDBRANCH 12 14 ENDBRANCH 5 12 TORSDOF 2 ENDMDL MODEL 6380 REMARK Name = DCSD006979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 XX LIG 1 9.082 -23.902 0.000 0.00 0.00 +0.000 Xx ATOM 2 O LIG 1 8.923 -25.416 0.000 0.00 0.00 +0.000 OA ATOM 3 C LIG 1 7.433 -25.733 0.000 0.00 0.00 +0.000 C ATOM 4 C LIG 1 7.592 -27.248 0.000 0.00 0.00 +0.000 C ATOM 5 C LIG 1 6.201 -26.628 0.000 0.00 0.00 +0.000 C ATOM 6 C LIG 1 6.672 -24.414 0.000 0.00 0.00 +0.000 C ATOM 7 C LIG 1 5.280 -25.034 0.000 0.00 0.00 +0.000 C ATOM 8 C LIG 1 5.439 -23.519 0.000 0.00 0.00 +0.000 C ATOM 9 O LIG 1 7.691 -23.282 0.000 0.00 0.00 +0.000 OA ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 10.401 -23.140 0.000 0.00 0.00 +0.000 C ATOM 11 C LIG 1 11.060 -22.759 -1.319 0.00 0.00 +0.000 C ATOM 12 C LIG 1 12.380 -21.998 -1.319 0.00 0.00 +0.000 C ATOM 13 N LIG 1 12.787 -21.763 -2.767 0.00 0.00 +0.000 NA ATOM 14 C LIG 1 11.720 -22.379 -3.663 0.00 0.00 +0.000 C ATOM 15 C LIG 1 13.039 -21.617 0.000 0.00 0.00 +0.000 C ATOM 16 C LIG 1 12.380 -21.998 1.319 0.00 0.00 +0.000 C ATOM 17 C LIG 1 10.653 -22.995 -2.767 0.00 0.00 +0.000 C ATOM 18 C LIG 1 11.060 -22.759 1.319 0.00 0.00 +0.000 C ENDBRANCH 1 10 TORSDOF 1 ENDMDL MODEL 6381 REMARK Name = DCSD006980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.183 0.448 -0.495 0.00 0.00 +0.405 C ATOM 2 O LIG 1 -1.651 1.583 -0.458 0.00 0.00 -0.226 OA ATOM 3 N LIG 1 0.092 0.089 -0.079 0.00 0.00 -0.244 N ATOM 4 C LIG 1 0.623 -1.283 -0.132 0.00 0.00 +0.093 C ATOM 5 C LIG 1 2.036 -1.279 0.507 0.00 0.00 +0.029 C ATOM 6 C LIG 1 2.169 0.115 0.791 0.00 0.00 +0.029 C ATOM 7 C LIG 1 0.929 -1.986 1.073 0.00 0.00 +0.011 C ATOM 8 C LIG 1 1.065 0.932 0.448 0.00 0.00 +0.181 C ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 1.026 2.400 0.699 0.00 0.00 +0.383 C ATOM 10 O LIG 1 0.885 3.140 -0.328 0.00 0.00 -0.244 OA ATOM 11 O LIG 1 1.137 2.763 1.914 0.00 0.00 -0.244 OA ENDBRANCH 8 9 BRANCH 1 12 ATOM 12 O LIG 1 -1.883 -0.637 -0.959 0.00 0.00 -0.442 OA BRANCH 12 14 ATOM 13 C LIG 1 -3.823 -1.718 -1.885 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -3.218 -0.379 -1.409 0.00 0.00 +0.138 C ATOM 15 C LIG 1 -4.017 0.199 -0.220 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -3.138 0.637 -2.571 0.00 0.00 +0.044 C ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 3 ENDMDL MODEL 6382 REMARK Name = DCSD006981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.491 0.326 -0.131 0.00 0.00 +0.085 C ATOM 2 N LIG 1 0.910 0.969 0.925 0.00 0.00 -0.206 N ATOM 3 H LIG 1 1.452 1.639 1.458 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.512 0.808 1.145 0.00 0.00 +0.249 C ATOM 5 CL LIG 1 -0.765 0.837 2.909 0.00 0.00 -0.072 Cl ATOM 6 N LIG 1 -1.177 -0.409 0.654 0.00 0.00 -0.164 NA ATOM 7 H LIG 1 -2.187 -0.284 0.640 0.00 0.00 +0.000 HD ATOM 8 C LIG 1 -0.681 -0.762 -0.700 0.00 0.00 +0.176 C ATOM 9 C LIG 1 0.804 -0.489 -0.953 0.00 0.00 +0.098 C ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 1.445 -1.160 -2.131 0.00 0.00 +0.419 C ATOM 11 F LIG 1 2.464 -1.953 -1.743 0.00 0.00 -0.166 F ATOM 12 F LIG 1 1.935 -0.250 -2.996 0.00 0.00 -0.166 F ATOM 13 F LIG 1 0.553 -1.924 -2.793 0.00 0.00 -0.166 F ENDBRANCH 9 10 BRANCH 8 14 ATOM 14 N LIG 1 -1.516 -0.119 -1.719 0.00 0.00 -0.197 NA ATOM 15 H LIG 1 -1.617 0.865 -1.484 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -2.827 -0.744 -1.776 0.00 0.00 +0.109 C ENDBRANCH 8 14 TORSDOF 2 ENDMDL MODEL 6383 REMARK Name = DCSD006982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.560 -1.368 4.766 0.00 0.00 -0.124 N ATOM 2 H LIG 1 -1.230 -0.595 5.338 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -1.008 -1.466 3.503 0.00 0.00 +0.426 C ATOM 4 O LIG 1 -1.248 -2.304 2.643 0.00 0.00 -0.224 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.883 -2.729 7.245 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -2.931 -1.907 6.651 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -2.528 -2.209 5.360 0.00 0.00 +0.158 A ATOM 8 N LIG 1 -3.003 -3.253 4.644 0.00 0.00 -0.227 NA ATOM 9 C LIG 1 -3.927 -4.029 5.254 0.00 0.00 +0.100 A ATOM 10 C LIG 1 -4.395 -3.812 6.540 0.00 0.00 +0.021 A ENDBRANCH 1 7 BRANCH 3 11 ATOM 11 O LIG 1 -0.108 -0.445 3.333 0.00 0.00 -0.441 OA BRANCH 11 12 ATOM 12 C LIG 1 0.560 -0.398 2.071 0.00 0.00 +0.138 C ATOM 13 C LIG 1 1.350 -1.693 1.891 0.00 0.00 +0.044 C ATOM 14 C LIG 1 1.500 0.806 2.093 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -0.489 -0.242 0.971 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 3 11 TORSDOF 3 ENDMDL MODEL 6384 REMARK Name = DCSD006983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.196 -1.093 -1.907 0.00 0.00 +0.105 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -1.349 -5.225 -1.558 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -0.252 -4.744 -0.843 0.00 0.00 -0.000 A ATOM 4 C LIG 1 0.122 -3.405 -0.956 0.00 0.00 -0.003 A ATOM 5 C LIG 1 -0.602 -2.547 -1.784 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -1.699 -3.028 -2.499 0.00 0.00 -0.003 A ATOM 7 C LIG 1 -2.072 -4.367 -2.386 0.00 0.00 -0.000 A ENDBRANCH 1 5 BRANCH 1 8 ATOM 8 C LIG 1 0.705 -0.812 -3.091 0.00 0.00 -0.004 A ATOM 9 C LIG 1 2.090 -0.798 -2.925 0.00 0.00 -0.003 A ATOM 10 C LIG 1 2.920 -0.538 -4.015 0.00 0.00 -0.000 A ATOM 11 C LIG 1 2.366 -0.293 -5.271 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.981 -0.308 -5.438 0.00 0.00 -0.000 A ATOM 13 C LIG 1 0.151 -0.567 -4.347 0.00 0.00 -0.003 A ENDBRANCH 1 8 BRANCH 1 14 ATOM 14 N LIG 1 0.420 -0.636 -0.671 0.00 0.00 -0.239 NA ATOM 15 C LIG 1 0.239 0.816 -0.562 0.00 0.00 +0.152 C ATOM 16 N LIG 1 -0.130 0.562 0.836 0.00 0.00 -0.240 NA ATOM 17 C LIG 1 -0.549 -0.781 0.422 0.00 0.00 +0.152 C BRANCH 16 18 ATOM 18 C LIG 1 -1.292 1.355 1.192 0.00 0.00 +0.120 C ATOM 19 C LIG 1 -0.828 2.747 1.630 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -2.230 1.449 -0.014 0.00 0.00 +0.025 C BRANCH 18 21 ATOM 21 C LIG 1 -1.979 0.616 2.352 0.00 0.00 +0.274 C ATOM 22 O LIG 1 -3.127 0.177 2.289 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -1.203 0.485 3.484 0.00 0.00 -0.087 N ATOM 24 H LIG 1 -1.562 0.014 4.307 0.00 0.00 +0.000 HD ATOM 25 H LIG 1 -0.258 0.847 3.548 0.00 0.00 +0.000 HD ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 1 14 TORSDOF 5 ENDMDL MODEL 6385 REMARK Name = DCSD006984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.306 2.973 -0.315 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.012 1.926 -0.757 0.00 0.00 +0.002 A ATOM 3 C LIG 1 -0.630 0.552 -0.451 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.622 0.332 0.377 0.00 0.00 +0.063 A ATOM 5 N LIG 1 1.079 -0.840 0.696 0.00 0.00 -0.293 N ATOM 6 C LIG 1 2.324 -1.159 1.438 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.213 -2.111 0.282 0.00 0.00 +0.262 C ATOM 8 O LIG 1 0.595 -3.189 0.717 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -0.980 -1.949 -0.600 0.00 0.00 +0.072 C ATOM 10 C LIG 1 1.320 1.581 0.835 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -1.321 -0.524 -0.875 0.00 0.00 +0.064 C ATOM 12 CL LIG 1 -2.768 -0.385 -1.843 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 0.864 2.792 0.497 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 6386 REMARK Name = DCSD006985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.869 2.732 -0.772 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -3.148 2.133 -0.872 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -4.427 2.709 -1.176 0.00 0.00 +0.068 A ATOM 4 CL LIG 1 -4.645 4.382 -1.501 0.00 0.00 -0.082 Cl ATOM 5 C LIG 1 -5.444 1.783 -1.178 0.00 0.00 +0.090 A ATOM 6 S LIG 1 -4.881 0.215 -0.817 0.00 0.00 -0.082 S ATOM 7 C LIG 1 -3.252 0.756 -0.650 0.00 0.00 +0.031 A ATOM 8 C LIG 1 -2.125 -0.026 -0.335 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -0.877 0.594 -0.243 0.00 0.00 +0.035 A ATOM 10 BR LIG 1 0.650 -0.440 0.180 0.00 0.00 -0.049 Br ATOM 11 C LIG 1 -0.748 1.958 -0.459 0.00 0.00 +0.007 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -6.838 1.965 -1.432 0.00 0.00 +0.260 C ATOM 13 CL LIG 1 -8.082 1.566 -0.214 0.00 0.00 -0.038 Cl ATOM 14 O LIG 1 -7.223 2.420 -2.544 0.00 0.00 -0.273 OA ENDBRANCH 5 12 TORSDOF 1 ENDMDL MODEL 6387 REMARK Name = DCSD006986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.071 1.459 -0.742 0.00 0.00 -0.073 NA ATOM 2 H LIG 1 0.460 2.159 -0.078 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 S LIG 1 -0.666 2.074 -2.169 0.00 0.00 +0.077 S ATOM 4 O LIG 1 -0.242 3.442 -2.396 0.00 0.00 -0.152 OA ATOM 5 O LIG 1 -0.536 1.086 -3.222 0.00 0.00 -0.152 OA BRANCH 3 10 ATOM 6 C LIG 1 -4.221 3.332 -0.705 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -5.046 2.228 -0.919 0.00 0.00 +0.089 A ATOM 8 C LIG 1 -4.531 1.078 -1.516 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -3.190 1.031 -1.899 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -2.365 2.135 -1.684 0.00 0.00 +0.124 A ATOM 11 C LIG 1 -2.880 3.285 -1.088 0.00 0.00 +0.021 A BRANCH 7 12 ATOM 12 N LIG 1 -6.402 2.275 -0.533 0.00 0.00 -0.128 N ATOM 13 H LIG 1 -6.970 1.461 -0.649 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -6.747 3.088 -0.064 0.00 0.00 +0.000 HD ENDBRANCH 7 12 ENDBRANCH 3 10 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 C LIG 1 -0.301 0.173 -0.209 0.00 0.00 +0.142 C BRANCH 15 16 ATOM 16 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ATOM 17 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 18 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.175 A ATOM 19 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.206 A ATOM 20 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.175 A ATOM 21 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.037 A BRANCH 18 22 ATOM 22 O LIG 1 1.746 -1.092 4.037 0.00 0.00 -0.468 OA ATOM 23 C LIG 1 0.609 -0.485 4.647 0.00 0.00 +0.253 C ENDBRANCH 18 22 BRANCH 19 24 ATOM 24 O LIG 1 3.891 -2.233 2.707 0.00 0.00 -0.465 OA ATOM 25 C LIG 1 4.985 -1.397 3.076 0.00 0.00 +0.253 C ENDBRANCH 19 24 BRANCH 20 26 ATOM 26 O LIG 1 3.969 -2.187 -0.062 0.00 0.00 -0.468 OA ATOM 27 C LIG 1 3.935 -2.123 -1.486 0.00 0.00 +0.253 C ENDBRANCH 20 26 ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 8 ENDMDL MODEL 6388 REMARK Name = DCSD006987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.690 -6.433 -3.410 0.00 0.00 +0.015 A ATOM 2 C LIG 1 1.883 -7.267 -4.177 0.00 0.00 +0.054 A ATOM 3 BR LIG 1 2.573 -8.835 -4.960 0.00 0.00 -0.047 Br ATOM 4 C LIG 1 0.556 -6.909 -4.346 0.00 0.00 +0.107 A ATOM 5 N LIG 1 -0.002 -5.799 -3.812 0.00 0.00 -0.229 NA ATOM 6 C LIG 1 0.813 -5.013 -3.074 0.00 0.00 +0.136 A ATOM 7 C LIG 1 2.152 -5.283 -2.845 0.00 0.00 +0.103 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 0.266 -3.855 -2.506 0.00 0.00 -0.293 N ATOM 9 C LIG 1 0.325 -2.620 -3.301 0.00 0.00 +0.093 C ATOM 10 C LIG 1 0.268 -1.395 -2.391 0.00 0.00 +0.033 C ATOM 11 C LIG 1 -0.940 -1.451 -1.459 0.00 0.00 +0.107 C ATOM 12 C LIG 1 -0.919 -2.748 -0.653 0.00 0.00 +0.033 C ATOM 13 C LIG 1 -0.853 -3.973 -1.564 0.00 0.00 +0.093 C BRANCH 11 14 ATOM 14 C LIG 1 -0.924 -0.282 -0.524 0.00 0.00 +0.364 C ATOM 15 O LIG 1 -1.928 0.479 -0.610 0.00 0.00 -0.246 OA ATOM 16 O LIG 1 0.087 -0.207 0.228 0.00 0.00 -0.246 OA ENDBRANCH 11 14 ENDBRANCH 6 8 BRANCH 7 17 ATOM 17 C LIG 1 3.020 -4.391 -2.023 0.00 0.00 +0.421 C ATOM 18 F LIG 1 2.571 -4.256 -0.741 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.116 -3.119 -2.513 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.310 -4.829 -1.916 0.00 0.00 -0.166 F ENDBRANCH 7 17 TORSDOF 3 ENDMDL MODEL 6389 REMARK Name = DCSD006988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.913 -5.077 6.801 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -0.364 -3.901 6.288 0.00 0.00 +0.037 A ATOM 3 C LIG 1 -0.089 -2.831 7.139 0.00 0.00 +0.140 A ATOM 4 C LIG 1 -0.362 -2.936 8.503 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -0.910 -4.112 9.016 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -1.186 -5.182 8.165 0.00 0.00 +0.003 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.194 -4.221 10.438 0.00 0.00 +0.173 C ATOM 8 O LIG 1 -1.685 -5.266 10.913 0.00 0.00 -0.291 OA BRANCH 7 9 ATOM 9 C LIG 1 -0.889 -3.038 11.376 0.00 0.00 +0.074 C BRANCH 9 10 ATOM 10 C LIG 1 -1.273 -3.304 12.834 0.00 0.00 +0.035 C BRANCH 10 11 ATOM 11 C LIG 1 -0.967 -2.120 13.715 0.00 0.00 -0.018 A ATOM 12 C LIG 1 -1.930 -1.130 13.912 0.00 0.00 +0.036 A ATOM 13 C LIG 1 -1.646 -0.034 14.726 0.00 0.00 +0.172 A ATOM 14 C LIG 1 -0.399 0.073 15.343 0.00 0.00 +0.172 A ATOM 15 C LIG 1 0.564 -0.917 15.145 0.00 0.00 +0.040 A ATOM 16 C LIG 1 0.280 -2.014 14.332 0.00 0.00 -0.001 A BRANCH 13 17 ATOM 17 O LIG 1 -2.594 0.926 14.912 0.00 0.00 -0.468 OA ATOM 18 C LIG 1 -3.842 0.742 14.247 0.00 0.00 +0.253 C ENDBRANCH 13 17 BRANCH 14 19 ATOM 19 O LIG 1 -0.109 1.139 16.140 0.00 0.00 -0.468 OA ATOM 20 C LIG 1 1.188 1.171 16.732 0.00 0.00 +0.253 C ENDBRANCH 14 19 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 3 21 ATOM 21 O LIG 1 0.452 -1.673 6.634 0.00 0.00 -0.464 OA BRANCH 21 22 ATOM 22 C LIG 1 1.285 -0.922 7.495 0.00 0.00 +0.314 C BRANCH 22 23 ATOM 23 C LIG 1 2.301 -0.183 6.666 0.00 0.00 +0.362 C ATOM 24 O LIG 1 2.393 -0.248 5.447 0.00 0.00 -0.246 OA BRANCH 23 25 ATOM 25 O LIG 1 3.094 0.564 7.492 0.00 0.00 -0.453 OA BRANCH 25 26 ATOM 26 C LIG 1 4.113 1.327 6.844 0.00 0.00 +0.136 C ATOM 27 C LIG 1 5.045 0.367 6.106 0.00 0.00 +0.044 C ATOM 28 C LIG 1 4.875 2.088 7.927 0.00 0.00 +0.044 C ATOM 29 C LIG 1 3.449 2.299 5.870 0.00 0.00 +0.044 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 11 ENDMDL MODEL 6390 REMARK Name = DCSD006989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.882 -7.265 -4.183 0.00 0.00 +0.022 A ATOM 2 C LIG 1 0.772 -7.293 -3.354 0.00 0.00 +0.100 A ATOM 3 N LIG 1 0.220 -6.195 -2.791 0.00 0.00 -0.229 NA ATOM 4 C LIG 1 0.813 -5.013 -3.074 0.00 0.00 +0.136 A ATOM 5 C LIG 1 1.925 -4.878 -3.889 0.00 0.00 +0.103 A ATOM 6 C LIG 1 2.463 -6.030 -4.450 0.00 0.00 +0.008 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.266 -3.855 -2.506 0.00 0.00 -0.293 N ATOM 8 C LIG 1 -0.773 -3.152 -3.272 0.00 0.00 +0.093 C ATOM 9 C LIG 1 -0.833 -1.681 -2.867 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -0.994 -1.527 -1.357 0.00 0.00 +0.107 C ATOM 11 C LIG 1 0.131 -2.262 -0.633 0.00 0.00 +0.033 C ATOM 12 C LIG 1 0.197 -3.732 -1.046 0.00 0.00 +0.093 C BRANCH 10 13 ATOM 13 C LIG 1 -0.966 -0.078 -0.981 0.00 0.00 +0.364 C ATOM 14 O LIG 1 -2.013 0.343 -0.414 0.00 0.00 -0.246 OA ATOM 15 O LIG 1 0.096 0.536 -1.278 0.00 0.00 -0.246 OA ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 17 ATOM 16 C LIG 1 3.098 -8.690 -5.966 0.00 0.00 +0.044 A ATOM 17 C LIG 1 2.414 -8.470 -4.747 0.00 0.00 +0.042 A ATOM 18 C LIG 1 2.331 -9.697 -4.129 0.00 0.00 +0.180 A ATOM 19 O LIG 1 2.920 -10.656 -4.891 0.00 0.00 -0.447 OA ATOM 20 C LIG 1 3.384 -10.035 -6.007 0.00 0.00 +0.180 A ENDBRANCH 1 17 BRANCH 5 21 ATOM 21 C LIG 1 2.551 -3.556 -4.177 0.00 0.00 +0.421 C ATOM 22 F LIG 1 2.992 -2.926 -3.050 0.00 0.00 -0.166 F ATOM 23 F LIG 1 1.706 -2.671 -4.784 0.00 0.00 -0.166 F ATOM 24 F LIG 1 3.637 -3.633 -5.002 0.00 0.00 -0.166 F ENDBRANCH 5 21 TORSDOF 4 ENDMDL MODEL 6391 REMARK Name = DCSD006990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.357 -1.472 -0.212 0.00 0.00 +0.105 C ATOM 2 S LIG 1 3.604 -2.719 -0.150 0.00 0.00 -0.089 S ATOM 3 C LIG 1 2.548 -3.947 0.648 0.00 0.00 +0.133 C ATOM 4 C LIG 1 1.225 -3.262 0.814 0.00 0.00 +0.192 C ATOM 5 O LIG 1 0.253 -3.806 1.325 0.00 0.00 -0.290 OA ATOM 6 C LIG 1 1.182 -1.867 0.312 0.00 0.00 +0.132 C ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 2.617 -0.243 -0.752 0.00 0.00 -0.206 N ATOM 8 H LIG 1 1.819 0.207 -1.175 0.00 0.00 +0.000 HD BRANCH 7 13 ATOM 9 C LIG 1 5.318 2.013 -1.873 0.00 0.00 +0.005 A ATOM 10 C LIG 1 6.254 1.830 -0.854 0.00 0.00 +0.042 A ATOM 11 C LIG 1 5.979 0.957 0.198 0.00 0.00 +0.197 A ATOM 12 C LIG 1 4.767 0.266 0.232 0.00 0.00 +0.059 A ATOM 13 C LIG 1 3.831 0.449 -0.786 0.00 0.00 +0.074 A ATOM 14 C LIG 1 4.107 1.322 -1.839 0.00 0.00 +0.017 A BRANCH 11 15 ATOM 15 O LIG 1 6.892 0.779 1.191 0.00 0.00 -0.286 OA ATOM 16 H LIG 1 6.558 0.145 1.846 0.00 0.00 +0.000 HD ENDBRANCH 11 15 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 6 17 ATOM 17 C LIG 1 -0.015 -1.027 0.383 0.00 0.00 +0.346 C ATOM 18 O LIG 1 0.018 0.190 0.487 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 O LIG 1 -1.112 -1.823 0.314 0.00 0.00 -0.445 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.370 -1.143 0.371 0.00 0.00 +0.209 C ATOM 21 C LIG 1 -3.486 -2.161 0.282 0.00 0.00 +0.051 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 6 17 TORSDOF 6 ENDMDL MODEL 6392 REMARK Name = DCSD006991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.357 -1.472 -0.212 0.00 0.00 +0.105 C ATOM 2 S LIG 1 3.604 -2.719 -0.150 0.00 0.00 -0.089 S ATOM 3 C LIG 1 2.548 -3.947 0.648 0.00 0.00 +0.133 C ATOM 4 C LIG 1 1.225 -3.262 0.814 0.00 0.00 +0.192 C ATOM 5 O LIG 1 0.253 -3.806 1.325 0.00 0.00 -0.290 OA ATOM 6 C LIG 1 1.182 -1.867 0.312 0.00 0.00 +0.132 C ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 2.617 -0.243 -0.752 0.00 0.00 -0.204 N ATOM 8 H LIG 1 1.819 0.207 -1.175 0.00 0.00 +0.000 HD BRANCH 7 13 ATOM 9 C LIG 1 5.344 1.998 -1.833 0.00 0.00 +0.022 A ATOM 10 C LIG 1 6.223 1.763 -0.787 0.00 0.00 +0.099 A ATOM 11 N LIG 1 5.970 0.920 0.239 0.00 0.00 -0.241 NA ATOM 12 C LIG 1 4.777 0.283 0.212 0.00 0.00 +0.115 A ATOM 13 C LIG 1 3.831 0.449 -0.786 0.00 0.00 +0.090 A ATOM 14 C LIG 1 4.128 1.324 -1.825 0.00 0.00 +0.020 A ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 6 15 ATOM 15 C LIG 1 -0.015 -1.027 0.383 0.00 0.00 +0.346 C ATOM 16 O LIG 1 0.018 0.190 0.487 0.00 0.00 -0.245 OA BRANCH 15 17 ATOM 17 O LIG 1 -1.112 -1.823 0.314 0.00 0.00 -0.445 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.370 -1.143 0.371 0.00 0.00 +0.209 C ATOM 19 C LIG 1 -3.486 -2.161 0.282 0.00 0.00 +0.051 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 6 15 TORSDOF 5 ENDMDL MODEL 6393 REMARK Name = DCSD006992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.617 -0.243 -0.752 0.00 0.00 -0.206 N ATOM 2 H LIG 1 2.126 -0.092 -1.620 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 4.131 3.090 -0.262 0.00 0.00 +0.008 A ATOM 4 C LIG 1 4.251 3.124 1.128 0.00 0.00 +0.076 A ATOM 5 C LIG 1 3.826 2.036 1.891 0.00 0.00 +0.008 A ATOM 6 C LIG 1 3.282 0.915 1.265 0.00 0.00 +0.017 A ATOM 7 C LIG 1 3.162 0.881 -0.124 0.00 0.00 +0.071 A ATOM 8 C LIG 1 3.587 1.969 -0.887 0.00 0.00 +0.017 A BRANCH 4 9 ATOM 9 C LIG 1 4.818 4.293 1.780 0.00 0.00 +0.341 C ATOM 10 O LIG 1 5.220 5.302 1.185 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 4.853 4.143 3.140 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 5.391 5.232 3.897 0.00 0.00 +0.209 C ATOM 13 C LIG 1 5.345 4.880 5.369 0.00 0.00 +0.051 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 9 ENDBRANCH 1 7 BRANCH 1 14 ATOM 14 C LIG 1 2.659 -1.546 -0.341 0.00 0.00 +0.105 C ATOM 15 S LIG 1 4.017 -2.156 0.607 0.00 0.00 -0.089 S ATOM 16 C LIG 1 3.365 -3.835 0.739 0.00 0.00 +0.133 C ATOM 17 C LIG 1 2.068 -3.800 -0.010 0.00 0.00 +0.192 C ATOM 18 O LIG 1 1.343 -4.781 -0.133 0.00 0.00 -0.290 OA ATOM 19 C LIG 1 1.724 -2.481 -0.594 0.00 0.00 +0.132 C BRANCH 19 20 ATOM 20 C LIG 1 0.501 -2.237 -1.359 0.00 0.00 +0.346 C ATOM 21 O LIG 1 -0.070 -1.158 -1.399 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 O LIG 1 0.142 -3.387 -1.986 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 -1.046 -3.309 -2.781 0.00 0.00 +0.209 C ATOM 24 C LIG 1 -1.309 -4.662 -3.408 0.00 0.00 +0.051 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 1 14 TORSDOF 8 ENDMDL MODEL 6394 REMARK Name = DCSD006993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.824 2.037 1.891 0.00 0.00 +0.140 A ATOM 2 C LIG 1 3.281 0.915 1.265 0.00 0.00 +0.053 A ATOM 3 C LIG 1 3.162 0.881 -0.124 0.00 0.00 +0.074 A ATOM 4 C LIG 1 3.587 1.969 -0.888 0.00 0.00 +0.017 A ATOM 5 C LIG 1 4.130 3.091 -0.262 0.00 0.00 +0.004 A ATOM 6 C LIG 1 4.249 3.125 1.128 0.00 0.00 +0.037 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.617 -0.243 -0.752 0.00 0.00 -0.206 N ATOM 8 H LIG 1 2.126 -0.092 -1.620 0.00 0.00 +0.000 HD BRANCH 7 9 ATOM 9 C LIG 1 2.659 -1.546 -0.341 0.00 0.00 +0.105 C ATOM 10 S LIG 1 4.017 -2.156 0.607 0.00 0.00 -0.089 S ATOM 11 C LIG 1 3.366 -3.835 0.739 0.00 0.00 +0.133 C ATOM 12 C LIG 1 2.068 -3.800 -0.010 0.00 0.00 +0.192 C ATOM 13 O LIG 1 1.343 -4.781 -0.133 0.00 0.00 -0.290 OA ATOM 14 C LIG 1 1.724 -2.481 -0.594 0.00 0.00 +0.132 C BRANCH 14 15 ATOM 15 C LIG 1 0.501 -2.238 -1.359 0.00 0.00 +0.346 C ATOM 16 O LIG 1 -0.070 -1.158 -1.399 0.00 0.00 -0.245 OA BRANCH 15 17 ATOM 17 O LIG 1 0.142 -3.387 -1.986 0.00 0.00 -0.445 OA BRANCH 17 18 ATOM 18 C LIG 1 -1.046 -3.309 -2.781 0.00 0.00 +0.209 C ATOM 19 C LIG 1 -1.309 -4.662 -3.408 0.00 0.00 +0.051 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 7 9 ENDBRANCH 3 7 BRANCH 1 20 ATOM 20 O LIG 1 3.941 2.071 3.247 0.00 0.00 -0.471 OA BRANCH 20 21 ATOM 21 C LIG 1 3.487 0.925 3.966 0.00 0.00 +0.232 C BRANCH 21 25 ATOM 22 C LIG 1 4.005 1.615 8.169 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.812 1.978 7.544 0.00 0.00 -0.000 A ATOM 24 C LIG 1 2.644 1.754 6.178 0.00 0.00 -0.001 A ATOM 25 C LIG 1 3.669 1.166 5.436 0.00 0.00 +0.021 A ATOM 26 C LIG 1 4.862 0.803 6.061 0.00 0.00 -0.001 A ATOM 27 C LIG 1 5.030 1.027 7.427 0.00 0.00 -0.000 A ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8 ENDMDL MODEL 6395 REMARK Name = DCSD006994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.357 -1.472 -0.212 0.00 0.00 +0.105 C ATOM 2 S LIG 1 3.604 -2.719 -0.150 0.00 0.00 -0.089 S ATOM 3 C LIG 1 2.548 -3.947 0.648 0.00 0.00 +0.133 C ATOM 4 C LIG 1 1.225 -3.262 0.814 0.00 0.00 +0.192 C ATOM 5 O LIG 1 0.253 -3.806 1.325 0.00 0.00 -0.290 OA ATOM 6 C LIG 1 1.182 -1.867 0.312 0.00 0.00 +0.132 C ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 2.617 -0.243 -0.752 0.00 0.00 -0.206 N ATOM 8 H LIG 1 1.819 0.207 -1.175 0.00 0.00 +0.000 HD BRANCH 7 10 ATOM 9 C LIG 1 4.107 1.322 -1.839 0.00 0.00 +0.020 A ATOM 10 C LIG 1 3.831 0.449 -0.786 0.00 0.00 +0.071 A ATOM 11 C LIG 1 4.768 0.265 0.231 0.00 0.00 +0.020 A ATOM 12 C LIG 1 5.979 0.955 0.197 0.00 0.00 +0.038 A ATOM 13 C LIG 1 6.255 1.829 -0.856 0.00 0.00 +0.139 A ATOM 14 C LIG 1 5.319 2.012 -1.873 0.00 0.00 +0.038 A BRANCH 13 15 ATOM 15 O LIG 1 7.437 2.502 -0.889 0.00 0.00 -0.471 OA ATOM 16 C LIG 1 8.349 2.267 0.183 0.00 0.00 +0.253 C ENDBRANCH 13 15 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 6 17 ATOM 17 C LIG 1 -0.015 -1.027 0.383 0.00 0.00 +0.346 C ATOM 18 O LIG 1 0.018 0.190 0.487 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 O LIG 1 -1.112 -1.823 0.314 0.00 0.00 -0.445 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.370 -1.143 0.371 0.00 0.00 +0.209 C ATOM 21 C LIG 1 -3.486 -2.161 0.282 0.00 0.00 +0.051 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 6 17 TORSDOF 6 ENDMDL MODEL 6396 REMARK Name = DCSD006995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.182 -4.624 -1.085 0.00 0.00 -0.206 N ATOM 2 H LIG 1 5.573 -4.029 -1.806 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -0.903 -4.398 1.006 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -0.055 -3.389 0.549 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.255 -3.685 0.138 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.711 -5.023 0.192 0.00 0.00 +0.001 A ATOM 7 C LIG 1 3.021 -5.319 -0.219 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.869 -4.310 -0.676 0.00 0.00 +0.071 A ATOM 9 C LIG 1 3.421 -2.994 -0.728 0.00 0.00 +0.017 A ATOM 10 C LIG 1 0.844 -6.027 0.654 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.122 -2.682 -0.325 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -0.454 -5.715 1.058 0.00 0.00 +0.000 A ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 C LIG 1 5.989 -5.614 -0.644 0.00 0.00 +0.105 C ATOM 14 S LIG 1 5.874 -6.208 1.014 0.00 0.00 -0.089 S ATOM 15 C LIG 1 7.187 -7.434 0.825 0.00 0.00 +0.133 C ATOM 16 C LIG 1 7.650 -7.280 -0.592 0.00 0.00 +0.192 C ATOM 17 O LIG 1 8.548 -7.959 -1.077 0.00 0.00 -0.290 OA ATOM 18 C LIG 1 6.934 -6.239 -1.370 0.00 0.00 +0.132 C BRANCH 18 19 ATOM 19 C LIG 1 7.235 -5.936 -2.770 0.00 0.00 +0.346 C ATOM 20 O LIG 1 6.406 -5.522 -3.566 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 8.548 -6.192 -2.999 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 8.998 -5.942 -4.335 0.00 0.00 +0.209 C ATOM 23 C LIG 1 10.473 -6.273 -4.428 0.00 0.00 +0.051 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 6397 REMARK Name = DCSD006996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.256 -2.486 0.448 0.00 0.00 +0.042 C ATOM 2 C LIG 1 4.044 -2.231 -0.094 0.00 0.00 +0.003 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 4 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.040 A ATOM 5 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.172 A ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.172 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ATOM 8 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.003 A BRANCH 5 9 ATOM 9 O LIG 1 1.769 -1.104 4.037 0.00 0.00 -0.468 OA ATOM 10 C LIG 1 2.866 -1.731 4.699 0.00 0.00 +0.253 C ENDBRANCH 5 9 BRANCH 6 11 ATOM 11 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.468 OA ATOM 12 C LIG 1 -1.311 0.666 1.790 0.00 0.00 +0.253 C ENDBRANCH 6 11 ENDBRANCH 2 3 BRANCH 1 13 ATOM 13 C LIG 1 6.339 -3.089 -0.379 0.00 0.00 +0.196 C ATOM 14 O LIG 1 6.184 -3.377 -1.561 0.00 0.00 -0.287 OA BRANCH 13 19 ATOM 15 C LIG 1 8.965 -3.780 2.241 0.00 0.00 +0.003 A ATOM 16 C LIG 1 10.132 -3.729 1.479 0.00 0.00 +0.042 A ATOM 17 C LIG 1 10.061 -3.469 0.111 0.00 0.00 +0.196 A ATOM 18 C LIG 1 8.822 -3.260 -0.496 0.00 0.00 +0.045 A ATOM 19 C LIG 1 7.655 -3.311 0.266 0.00 0.00 +0.042 A ATOM 20 C LIG 1 7.726 -3.571 1.635 0.00 0.00 +0.003 A BRANCH 17 21 ATOM 21 O LIG 1 11.200 -3.418 -0.633 0.00 0.00 -0.287 OA ATOM 22 H LIG 1 11.975 -3.583 -0.073 0.00 0.00 +0.000 HD ENDBRANCH 17 21 ENDBRANCH 13 19 ENDBRANCH 1 13 TORSDOF 6 ENDMDL MODEL 6398 REMARK Name = DCSD006997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.666 -0.297 4.110 0.00 0.00 +0.074 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.356 0.119 2.661 0.00 0.00 +0.173 C ATOM 3 O LIG 1 -1.092 0.953 2.094 0.00 0.00 -0.291 OA BRANCH 2 8 ATOM 4 C LIG 1 2.692 -1.941 1.950 0.00 0.00 +0.003 A ATOM 5 C LIG 1 2.973 -1.564 0.636 0.00 0.00 +0.042 A ATOM 6 C LIG 1 2.160 -0.634 -0.011 0.00 0.00 +0.196 A ATOM 7 C LIG 1 1.066 -0.081 0.654 0.00 0.00 +0.045 A ATOM 8 C LIG 1 0.785 -0.458 1.967 0.00 0.00 +0.038 A ATOM 9 C LIG 1 1.598 -1.388 2.615 0.00 0.00 +0.003 A BRANCH 6 10 ATOM 10 O LIG 1 2.435 -0.265 -1.292 0.00 0.00 -0.287 OA ATOM 11 H LIG 1 3.221 -0.733 -1.616 0.00 0.00 +0.000 HD ENDBRANCH 6 10 ENDBRANCH 2 8 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 -1.879 0.423 4.703 0.00 0.00 +0.035 C BRANCH 12 13 ATOM 13 C LIG 1 -2.142 -0.007 6.124 0.00 0.00 -0.018 A ATOM 14 C LIG 1 -1.544 0.678 7.181 0.00 0.00 +0.036 A ATOM 15 C LIG 1 -1.785 0.280 8.496 0.00 0.00 +0.172 A ATOM 16 C LIG 1 -2.625 -0.804 8.753 0.00 0.00 +0.172 A ATOM 17 C LIG 1 -3.224 -1.489 7.695 0.00 0.00 +0.040 A ATOM 18 C LIG 1 -2.982 -1.090 6.381 0.00 0.00 -0.001 A BRANCH 15 19 ATOM 19 O LIG 1 -1.196 0.957 9.521 0.00 0.00 -0.468 OA ATOM 20 C LIG 1 -0.351 2.052 9.173 0.00 0.00 +0.253 C ENDBRANCH 15 19 BRANCH 16 21 ATOM 21 O LIG 1 -2.869 -1.204 10.033 0.00 0.00 -0.468 OA ATOM 22 C LIG 1 -3.740 -2.320 10.208 0.00 0.00 +0.253 C ENDBRANCH 16 21 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 7 ENDMDL MODEL 6399 REMARK Name = DCSD006998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.490 -2.351 5.021 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -1.194 -2.839 4.854 0.00 0.00 -0.006 A ATOM 3 C LIG 1 -0.835 -4.067 5.410 0.00 0.00 -0.003 A ATOM 4 C LIG 1 -1.771 -4.806 6.133 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -3.067 -4.318 6.300 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -3.427 -3.091 5.743 0.00 0.00 +0.004 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -4.068 -5.107 7.074 0.00 0.00 +0.419 C ATOM 8 F LIG 1 -3.680 -5.327 8.364 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -4.312 -6.345 6.549 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -5.293 -4.508 7.156 0.00 0.00 -0.166 F ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 C LIG 1 -0.186 -2.044 4.077 0.00 0.00 +0.099 C BRANCH 11 12 ATOM 12 N LIG 1 -0.422 -2.120 2.636 0.00 0.00 -0.266 NA ATOM 13 C LIG 1 0.037 -3.408 2.099 0.00 0.00 +0.091 C ATOM 14 C LIG 1 -0.202 -3.481 0.589 0.00 0.00 +0.106 C ATOM 15 N LIG 1 0.448 -2.374 -0.117 0.00 0.00 -0.215 NA ATOM 16 H LIG 1 0.220 -2.421 -1.109 0.00 0.00 +0.000 HD ATOM 17 C LIG 1 -0.006 -1.094 0.431 0.00 0.00 +0.106 C ATOM 18 C LIG 1 0.234 -1.006 1.940 0.00 0.00 +0.091 C ENDBRANCH 11 12 ENDBRANCH 2 11 TORSDOF 3 ENDMDL MODEL 6400 REMARK Name = DCSD006999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.951 -1.579 3.031 0.00 0.00 +0.005 A ATOM 2 C LIG 1 6.161 -0.342 3.640 0.00 0.00 +0.071 A ATOM 3 C LIG 1 5.120 0.584 3.716 0.00 0.00 +0.005 A ATOM 4 C LIG 1 3.869 0.272 3.183 0.00 0.00 +0.015 A ATOM 5 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.048 A ATOM 6 C LIG 1 4.700 -1.891 2.499 0.00 0.00 +0.015 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.304 N ATOM 8 C LIG 1 1.949 -2.671 2.016 0.00 0.00 +0.110 C ATOM 9 C LIG 1 0.429 -2.737 1.875 0.00 0.00 +0.110 C ATOM 10 N LIG 1 -0.035 -1.963 0.725 0.00 0.00 -0.214 NA ATOM 11 H LIG 1 -1.052 -2.023 0.668 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.358 -0.562 0.869 0.00 0.00 +0.110 C ATOM 13 C LIG 1 1.876 -0.417 0.971 0.00 0.00 +0.110 C ENDBRANCH 5 7 BRANCH 2 14 ATOM 14 C LIG 1 7.498 -0.007 4.210 0.00 0.00 +0.419 C ATOM 15 F LIG 1 7.448 0.253 5.549 0.00 0.00 -0.166 F ATOM 16 F LIG 1 8.074 1.094 3.644 0.00 0.00 -0.166 F ATOM 17 F LIG 1 8.420 -1.005 4.065 0.00 0.00 -0.166 F ENDBRANCH 2 14 TORSDOF 2 ENDMDL MODEL 6401 REMARK Name = DCSD007000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.050 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.195 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.061 A ATOM 6 CL LIG 1 -0.566 0.225 2.785 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.011 A ENDROOT BRANCH 3 8 ATOM 8 O LIG 1 3.882 -2.228 2.721 0.00 0.00 -0.287 OA ATOM 9 H LIG 1 3.698 -2.156 3.671 0.00 0.00 +0.000 HD ENDBRANCH 3 8 BRANCH 2 10 ATOM 10 C LIG 1 4.067 -2.240 -0.129 0.00 0.00 +0.212 C BRANCH 10 11 ATOM 11 O LIG 1 5.200 -1.387 -0.026 0.00 0.00 -0.215 OA ATOM 12 H LIG 1 5.919 -1.818 -0.516 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 2 10 TORSDOF 3 ENDMDL MODEL 6402 REMARK Name = DCSD007001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.181 3.149 1.306 0.00 0.00 -0.001 A ATOM 2 C LIG 1 -1.534 3.158 1.587 0.00 0.00 +0.015 A ATOM 3 C LIG 1 -2.355 4.195 2.248 0.00 0.00 +0.077 C ATOM 4 C LIG 1 -3.745 3.640 1.932 0.00 0.00 +0.210 C ATOM 5 O LIG 1 -3.640 2.222 1.665 0.00 0.00 -0.475 OA ATOM 6 C LIG 1 -2.326 2.054 1.308 0.00 0.00 +0.134 A ATOM 7 C LIG 1 -1.807 0.904 0.746 0.00 0.00 +0.035 A ATOM 8 C LIG 1 -0.443 0.886 0.447 0.00 0.00 +0.014 A ATOM 9 C LIG 1 0.365 2.001 0.725 0.00 0.00 -0.002 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 0.164 -0.331 -0.168 0.00 0.00 +0.209 C BRANCH 10 11 ATOM 11 O LIG 1 0.416 -0.087 -1.546 0.00 0.00 -0.215 OA ATOM 12 H LIG 1 0.808 -0.898 -1.907 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 8 10 TORSDOF 2 ENDMDL MODEL 6403 REMARK Name = DCSD007002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.171 1.215 0.726 0.00 0.00 +0.124 A ATOM 2 N LIG 1 -0.873 -0.040 0.678 0.00 0.00 -0.210 NA ATOM 3 C LIG 1 -0.630 -0.694 -0.538 0.00 0.00 +0.222 A ATOM 4 N LIG 1 -0.675 -0.129 -1.731 0.00 0.00 -0.195 NA ATOM 5 C LIG 1 -0.983 1.191 -1.771 0.00 0.00 +0.170 A ATOM 6 N LIG 1 -1.100 1.997 -2.758 0.00 0.00 -0.262 N ATOM 7 C LIG 1 -0.958 1.841 -4.195 0.00 0.00 +0.137 C ATOM 8 C LIG 1 -1.476 3.386 -2.103 0.00 0.00 +0.351 C ATOM 9 O LIG 1 -1.656 4.369 -2.801 0.00 0.00 -0.244 OA ATOM 10 N LIG 1 -1.528 3.184 -0.737 0.00 0.00 -0.188 NA ATOM 11 C LIG 1 -1.248 1.938 -0.542 0.00 0.00 +0.139 A ENDROOT BRANCH 3 12 ATOM 12 N LIG 1 -0.324 -2.015 -0.463 0.00 0.00 -0.278 N ATOM 13 C LIG 1 -0.041 -2.861 -1.617 0.00 0.00 +0.094 C ATOM 14 C LIG 1 0.533 -4.137 -1.009 0.00 0.00 +0.023 C ATOM 15 C LIG 1 -0.180 -4.225 0.330 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -0.238 -2.769 0.783 0.00 0.00 +0.094 C ENDBRANCH 3 12 TORSDOF 1 ENDMDL MODEL 6404 REMARK Name = DCSD007003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.979 0.358 2.877 0.00 0.00 +0.015 A ATOM 2 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.048 A ATOM 3 C LIG 1 4.589 -1.978 2.806 0.00 0.00 +0.015 A ATOM 4 C LIG 1 5.840 -1.668 3.341 0.00 0.00 +0.007 A ATOM 5 C LIG 1 6.160 -0.345 3.644 0.00 0.00 +0.025 A ATOM 6 C LIG 1 5.230 0.668 3.412 0.00 0.00 +0.007 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.304 N ATOM 8 C LIG 1 1.795 -2.580 2.324 0.00 0.00 +0.110 C ATOM 9 C LIG 1 0.285 -2.529 2.090 0.00 0.00 +0.110 C ATOM 10 N LIG 1 -0.031 -2.029 0.754 0.00 0.00 -0.214 NA ATOM 11 H LIG 1 -1.044 -2.001 0.636 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 0.511 -0.682 0.580 0.00 0.00 +0.110 C ATOM 13 C LIG 1 2.029 -0.666 0.756 0.00 0.00 +0.110 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 S LIG 1 7.757 0.051 4.328 0.00 0.00 -0.113 S ATOM 15 C LIG 1 8.365 1.171 3.047 0.00 0.00 +0.074 C ENDBRANCH 5 14 TORSDOF 2 ENDMDL MODEL 6405 REMARK Name = DCSD007004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.975 -2.633 -1.151 0.00 0.00 +0.322 A ATOM 2 N LIG 1 0.698 -2.849 -1.030 0.00 0.00 -0.175 NA ATOM 3 C LIG 1 -0.052 -1.774 -0.657 0.00 0.00 +0.170 A ATOM 4 N LIG 1 -1.332 -1.731 -0.459 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -2.410 -2.695 -0.540 0.00 0.00 +0.137 C ATOM 6 C LIG 1 -1.553 -0.249 -0.079 0.00 0.00 +0.340 A ATOM 7 O LIG 1 -2.637 0.251 0.143 0.00 0.00 -0.246 OA ATOM 8 N LIG 1 -0.206 0.500 -0.089 0.00 0.00 -0.210 N ATOM 9 C LIG 1 0.120 1.993 0.189 0.00 0.00 +0.327 C ATOM 10 O LIG 1 1.095 2.426 -0.415 0.00 0.00 -0.249 OA ATOM 11 N LIG 1 -0.661 2.717 1.042 0.00 0.00 -0.262 N ATOM 12 C LIG 1 -1.722 2.389 1.971 0.00 0.00 +0.097 C ATOM 13 C LIG 1 -1.352 3.686 2.701 0.00 0.00 +0.040 C ATOM 14 C LIG 1 -0.570 4.106 1.451 0.00 0.00 +0.097 C ATOM 15 C LIG 1 0.621 -0.428 -0.430 0.00 0.00 +0.126 A ATOM 16 C LIG 1 2.083 -0.382 -0.601 0.00 0.00 +0.124 A ATOM 17 N LIG 1 2.692 -1.467 -0.951 0.00 0.00 -0.191 NA ENDROOT BRANCH 1 18 ATOM 18 O LIG 1 2.783 -3.656 -1.523 0.00 0.00 -0.442 OA BRANCH 18 19 ATOM 19 C LIG 1 2.091 -4.873 -1.739 0.00 0.00 +0.235 C BRANCH 19 23 ATOM 20 C LIG 1 4.918 -7.920 -2.805 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.592 -7.708 -1.465 0.00 0.00 -0.000 A ATOM 22 C LIG 1 3.673 -6.718 -1.119 0.00 0.00 -0.001 A ATOM 23 C LIG 1 3.080 -5.939 -2.112 0.00 0.00 +0.021 A ATOM 24 C LIG 1 3.405 -6.150 -3.452 0.00 0.00 -0.001 A ATOM 25 C LIG 1 4.324 -7.141 -3.799 0.00 0.00 -0.000 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 13 26 ATOM 26 C LIG 1 -2.517 4.578 3.058 0.00 0.00 +0.008 C BRANCH 26 27 ATOM 27 C LIG 1 -2.057 5.868 3.750 0.00 0.00 +0.026 C BRANCH 27 28 ATOM 28 C LIG 1 -3.215 6.779 4.067 0.00 0.00 -0.022 A ATOM 29 C LIG 1 -3.876 6.667 5.290 0.00 0.00 -0.002 A ATOM 30 C LIG 1 -4.947 7.511 5.585 0.00 0.00 +0.029 A ATOM 31 C LIG 1 -5.357 8.467 4.655 0.00 0.00 +0.140 A ATOM 32 F LIG 1 -6.385 9.279 4.939 0.00 0.00 -0.204 F ATOM 33 C LIG 1 -4.697 8.579 3.432 0.00 0.00 +0.029 A ATOM 34 C LIG 1 -3.626 7.735 3.138 0.00 0.00 -0.002 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 13 26 TORSDOF 6 ENDMDL MODEL 6406 REMARK Name = DCSD007005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.717 0.489 1.639 0.00 0.00 -0.220 OA ENDROOT BRANCH 1 2 ATOM 2 S LIG 1 -1.183 0.639 0.096 0.00 0.00 +0.114 S ATOM 3 O LIG 1 -0.067 -0.282 -0.069 0.00 0.00 -0.142 OA ATOM 4 O LIG 1 -2.331 0.585 -0.797 0.00 0.00 -0.142 OA BRANCH 2 5 ATOM 5 C LIG 1 -0.550 2.264 -0.000 0.00 0.00 +0.134 A ATOM 6 C LIG 1 -1.384 3.316 -0.377 0.00 0.00 +0.021 A ATOM 7 C LIG 1 -0.878 4.614 -0.456 0.00 0.00 -0.003 A ATOM 8 C LIG 1 0.462 4.858 -0.158 0.00 0.00 -0.022 A ATOM 9 C LIG 1 1.003 6.246 -0.242 0.00 0.00 +0.031 C ATOM 10 C LIG 1 1.297 3.806 0.218 0.00 0.00 -0.003 A ATOM 11 C LIG 1 0.790 2.509 0.297 0.00 0.00 +0.021 A ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 -2.977 1.032 2.000 0.00 0.00 +0.179 C BRANCH 12 13 ATOM 13 C LIG 1 -3.045 1.220 3.513 0.00 0.00 +0.061 C BRANCH 13 15 ATOM 14 C LIG 1 -0.754 1.709 4.415 0.00 0.00 -0.001 A ATOM 15 C LIG 1 -2.009 2.179 4.027 0.00 0.00 -0.019 A ATOM 16 C LIG 1 -2.303 3.539 4.118 0.00 0.00 -0.001 A ATOM 17 C LIG 1 -1.342 4.430 4.597 0.00 0.00 +0.037 A ATOM 18 C LIG 1 -0.087 3.960 4.984 0.00 0.00 +0.139 A ATOM 19 C LIG 1 0.207 2.599 4.893 0.00 0.00 +0.037 A BRANCH 18 20 ATOM 20 O LIG 1 0.851 4.829 5.452 0.00 0.00 -0.471 OA ATOM 21 C LIG 1 0.484 6.206 5.519 0.00 0.00 +0.253 C ENDBRANCH 18 20 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 6 ENDMDL MODEL 6407 REMARK Name = DCSD007006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.585 -1.235 2.479 0.00 0.00 +0.016 A ATOM 2 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.048 A ATOM 3 C LIG 1 2.709 -0.111 2.723 0.00 0.00 +0.016 A ATOM 4 C LIG 1 2.528 -0.069 4.105 0.00 0.00 +0.020 A ATOM 5 C LIG 1 1.375 -0.610 4.674 0.00 0.00 +0.106 A ATOM 6 C LIG 1 0.404 -1.193 3.861 0.00 0.00 +0.020 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.305 N ATOM 8 C LIG 1 3.097 -1.444 0.003 0.00 0.00 +0.108 C ATOM 9 C LIG 1 3.427 -0.967 -1.413 0.00 0.00 +0.094 C ATOM 10 N LIG 1 2.257 -1.080 -2.293 0.00 0.00 -0.268 NA ATOM 11 C LIG 1 1.159 -0.257 -1.770 0.00 0.00 +0.094 C ATOM 12 C LIG 1 0.754 -0.709 -0.365 0.00 0.00 +0.108 C BRANCH 10 13 ATOM 13 C LIG 1 2.599 -0.674 -3.656 0.00 0.00 +0.108 C BRANCH 13 14 ATOM 14 C LIG 1 3.316 -1.810 -4.361 0.00 0.00 +0.199 C BRANCH 14 15 ATOM 15 O LIG 1 3.614 -1.424 -5.696 0.00 0.00 -0.219 OA ATOM 16 H LIG 1 4.070 -2.175 -6.109 0.00 0.00 +0.000 HD ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 2 7 BRANCH 5 17 ATOM 17 S LIG 1 1.150 -0.556 6.405 0.00 0.00 +0.011 S ATOM 18 O LIG 1 2.452 -0.450 7.048 0.00 0.00 -0.169 OA ATOM 19 O LIG 1 0.249 -1.639 6.773 0.00 0.00 -0.169 OA ATOM 20 C LIG 1 0.303 0.981 6.693 0.00 0.00 +0.182 C ENDBRANCH 5 17 TORSDOF 5 ENDMDL MODEL 6408 REMARK Name = DCSD007007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.003 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.019 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 -0.003 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.106 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 5 7 ATOM 7 S LIG 1 -0.585 0.235 2.798 0.00 0.00 +0.010 S ATOM 8 O LIG 1 -1.197 1.240 1.940 0.00 0.00 -0.169 OA ATOM 9 O LIG 1 -0.135 0.603 4.133 0.00 0.00 -0.169 OA ATOM 10 C LIG 1 -1.760 -1.089 2.963 0.00 0.00 +0.182 C ENDBRANCH 5 7 BRANCH 2 11 ATOM 11 C LIG 1 4.074 -2.245 -0.112 0.00 0.00 +0.062 C BRANCH 11 12 ATOM 12 C LIG 1 3.860 -3.723 -0.442 0.00 0.00 +0.187 C BRANCH 12 13 ATOM 13 O LIG 1 2.734 -3.863 -1.299 0.00 0.00 -0.220 OA ATOM 14 H LIG 1 2.638 -4.812 -1.481 0.00 0.00 +0.000 HD ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 2 11 TORSDOF 4 ENDMDL MODEL 6409 REMARK Name = DCSD007008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.083 A ATOM 2 N LIG 1 4.669 -3.218 0.579 0.00 0.00 -0.222 NA ATOM 3 C LIG 1 5.719 -3.793 -0.048 0.00 0.00 +0.239 A ATOM 4 C LIG 1 6.168 -3.425 -1.307 0.00 0.00 +0.324 A ATOM 5 C LIG 1 5.495 -2.401 -1.964 0.00 0.00 +0.080 A ATOM 6 C LIG 1 4.409 -1.785 -1.351 0.00 0.00 +0.026 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.645 -1.671 0.045 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.018 A ATOM 9 C LIG 1 3.118 -1.017 1.845 0.00 0.00 +0.002 A ATOM 10 C LIG 1 2.040 -0.444 2.519 0.00 0.00 +0.011 A ATOM 11 C LIG 1 0.764 -0.484 1.956 0.00 0.00 +0.058 A ATOM 12 CL LIG 1 -0.567 0.222 2.787 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 0.567 -1.098 0.719 0.00 0.00 +0.011 A ENDBRANCH 1 8 BRANCH 3 14 ATOM 14 N LIG 1 6.397 -4.836 0.633 0.00 0.00 -0.101 N ATOM 15 H LIG 1 6.051 -5.136 1.517 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 7.144 -5.306 0.170 0.00 0.00 +0.000 HD ENDBRANCH 3 14 BRANCH 4 17 ATOM 17 N LIG 1 7.276 -4.053 -1.937 0.00 0.00 +0.084 N ATOM 18 O LIG 1 7.073 -5.057 -2.662 0.00 0.00 +0.042 OA ATOM 19 O LIG 1 8.425 -3.586 -1.751 0.00 0.00 -0.576 OA ENDBRANCH 4 17 TORSDOF 3 ENDMDL MODEL 6410 REMARK Name = DCSD007009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.428 1.775 -0.209 0.00 0.00 +0.002 C ATOM 2 C LIG 1 1.994 1.817 -1.596 0.00 0.00 +0.000 C ATOM 3 C LIG 1 1.290 0.812 -2.148 0.00 0.00 +0.002 C ATOM 4 C LIG 1 0.972 -0.416 -1.355 0.00 0.00 +0.017 C ATOM 5 C LIG 1 0.947 -0.023 0.126 0.00 0.00 +0.060 C ATOM 6 N LIG 1 -0.083 -0.528 0.711 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -0.741 -0.492 2.018 0.00 0.00 +0.117 C ATOM 8 C LIG 1 -2.215 -0.765 1.660 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -2.213 -1.529 0.322 0.00 0.00 +0.057 C ATOM 10 C LIG 1 -0.919 -1.088 -0.255 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -0.411 -0.988 -1.483 0.00 0.00 +0.014 C ATOM 12 C LIG 1 1.932 0.904 0.684 0.00 0.00 +0.017 C ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -2.980 0.521 1.525 0.00 0.00 +0.319 C ATOM 14 O LIG 1 -2.480 1.583 1.176 0.00 0.00 -0.250 OA BRANCH 13 15 ATOM 15 O LIG 1 -4.288 0.310 1.847 0.00 0.00 -0.448 OA BRANCH 15 16 ATOM 16 C LIG 1 -5.136 1.460 1.761 0.00 0.00 +0.209 C ATOM 17 C LIG 1 -6.545 1.064 2.148 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 8 13 TORSDOF 3 ENDMDL MODEL 6411 REMARK Name = DCSD007010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.199 -1.204 1.764 0.00 0.00 +0.081 A ATOM 2 C LIG 1 3.280 -1.979 2.916 0.00 0.00 +0.324 A ATOM 3 C LIG 1 2.182 -2.753 3.256 0.00 0.00 +0.241 A ATOM 4 N LIG 1 1.038 -2.800 2.537 0.00 0.00 -0.207 NA ATOM 5 C LIG 1 0.996 -2.034 1.424 0.00 0.00 +0.134 A ATOM 6 C LIG 1 2.039 -1.227 0.998 0.00 0.00 +0.041 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.164 -2.047 0.643 0.00 0.00 -0.288 N ATOM 8 C LIG 1 -0.099 -2.477 -0.758 0.00 0.00 +0.124 C ATOM 9 C LIG 1 -1.312 -1.950 -1.516 0.00 0.00 +0.164 C ATOM 10 O LIG 1 -2.519 -2.342 -0.863 0.00 0.00 -0.350 OA ATOM 11 C LIG 1 -2.589 -1.774 0.445 0.00 0.00 +0.164 C ATOM 12 C LIG 1 -1.449 -2.291 1.313 0.00 0.00 +0.124 C ENDBRANCH 5 7 BRANCH 2 13 ATOM 13 N LIG 1 4.468 -1.953 3.696 0.00 0.00 +0.084 N ATOM 14 O LIG 1 5.380 -2.775 3.440 0.00 0.00 +0.042 OA ATOM 15 O LIG 1 4.570 -1.109 4.617 0.00 0.00 -0.576 OA ENDBRANCH 2 13 BRANCH 3 16 ATOM 16 N LIG 1 2.252 -3.547 4.428 0.00 0.00 -0.101 N ATOM 17 H LIG 1 1.484 -4.141 4.652 0.00 0.00 +0.000 HD ATOM 18 H LIG 1 3.103 -3.563 4.947 0.00 0.00 +0.000 HD ENDBRANCH 3 16 TORSDOF 3 ENDMDL MODEL 6412 REMARK Name = DCSD007011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.215 1.531 1.971 0.00 0.00 +0.002 C ATOM 2 C LIG 1 -2.470 0.161 2.388 0.00 0.00 +0.000 C ATOM 3 C LIG 1 -2.228 -0.882 1.575 0.00 0.00 +0.002 C ATOM 4 C LIG 1 -1.730 -0.660 0.182 0.00 0.00 +0.017 C ATOM 5 C LIG 1 -0.977 0.673 0.162 0.00 0.00 +0.060 C ATOM 6 N LIG 1 0.137 0.555 -0.474 0.00 0.00 -0.327 N ATOM 7 C LIG 1 1.324 1.353 -0.779 0.00 0.00 +0.121 C ATOM 8 C LIG 1 2.423 0.279 -0.891 0.00 0.00 +0.167 C ATOM 9 C LIG 1 1.711 -1.021 -1.317 0.00 0.00 +0.219 C ATOM 10 C LIG 1 0.359 -0.796 -0.748 0.00 0.00 +0.078 C ATOM 11 C LIG 1 -0.643 -1.566 -0.321 0.00 0.00 +0.018 C ATOM 12 C LIG 1 -1.471 1.838 0.896 0.00 0.00 +0.017 C ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 3.447 0.691 -1.902 0.00 0.00 +0.323 C ATOM 14 O LIG 1 3.408 1.741 -2.529 0.00 0.00 -0.250 OA BRANCH 13 15 ATOM 15 O LIG 1 4.404 -0.275 -2.001 0.00 0.00 -0.444 OA ATOM 16 C LIG 1 5.452 -0.008 -2.939 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 8 13 BRANCH 9 17 ATOM 17 O LIG 1 2.331 -2.156 -0.742 0.00 0.00 -0.444 OA BRANCH 17 18 ATOM 18 C LIG 1 2.166 -3.342 -1.407 0.00 0.00 +0.337 C ATOM 19 O LIG 1 1.527 -3.473 -2.447 0.00 0.00 -0.248 OA BRANCH 18 20 ATOM 20 C LIG 1 2.854 -4.509 -0.716 0.00 0.00 +0.197 C ATOM 21 C LIG 1 3.893 -5.131 -1.635 0.00 0.00 +0.036 C BRANCH 20 22 ATOM 22 N LIG 1 3.461 -4.112 0.529 0.00 0.00 -0.159 N ATOM 23 H LIG 1 4.439 -3.834 0.518 0.00 0.00 +0.000 HD ATOM 24 C LIG 1 2.792 -4.088 1.738 0.00 0.00 +0.421 C ATOM 25 O LIG 1 1.617 -4.395 1.910 0.00 0.00 -0.225 OA BRANCH 24 26 ATOM 26 O LIG 1 3.637 -3.669 2.727 0.00 0.00 -0.441 OA BRANCH 26 27 ATOM 27 C LIG 1 3.073 -3.596 4.041 0.00 0.00 +0.138 C ATOM 28 C LIG 1 1.915 -2.601 4.019 0.00 0.00 +0.044 C ATOM 29 C LIG 1 4.173 -3.120 4.988 0.00 0.00 +0.044 C ATOM 30 C LIG 1 2.587 -4.989 4.439 0.00 0.00 +0.044 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 20 22 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 9 17 TORSDOF 8 ENDMDL MODEL 6413 REMARK Name = DCSD007012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.134 0.703 3.503 0.00 0.00 +0.001 A ATOM 2 C LIG 1 3.895 0.349 2.978 0.00 0.00 +0.014 A ATOM 3 C LIG 1 3.659 -0.965 2.575 0.00 0.00 +0.044 A ATOM 4 C LIG 1 4.659 -1.941 2.698 0.00 0.00 -0.013 A ATOM 5 C LIG 1 4.377 -3.344 2.220 0.00 0.00 +0.027 C ATOM 6 C LIG 1 5.376 -4.373 2.745 0.00 0.00 +0.005 C ATOM 7 C LIG 1 6.802 -3.868 2.570 0.00 0.00 +0.005 C ATOM 8 C LIG 1 7.021 -2.594 3.384 0.00 0.00 +0.026 C ATOM 9 C LIG 1 5.919 -1.579 3.209 0.00 0.00 -0.025 A ATOM 10 C LIG 1 6.140 -0.256 3.621 0.00 0.00 -0.004 A ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 2.404 -1.277 2.039 0.00 0.00 -0.305 N ATOM 12 C LIG 1 2.184 -1.168 0.593 0.00 0.00 +0.110 C ATOM 13 C LIG 1 0.974 -2.002 0.170 0.00 0.00 +0.110 C ATOM 14 N LIG 1 -0.209 -1.663 0.958 0.00 0.00 -0.214 NA ATOM 15 H LIG 1 -0.992 -2.243 0.656 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 0.046 -1.902 2.378 0.00 0.00 +0.110 C ATOM 17 C LIG 1 1.220 -1.063 2.882 0.00 0.00 +0.110 C ENDBRANCH 3 11 TORSDOF 1 ENDMDL MODEL 6414 REMARK Name = DCSD007013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.400 3.075 -0.453 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.435 2.138 -0.084 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.897 2.327 -0.452 0.00 0.00 +0.000 A ATOM 4 C LIG 1 1.264 3.454 -1.189 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.299 4.391 -1.558 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -1.033 4.202 -1.189 0.00 0.00 +0.000 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.784 0.987 0.661 0.00 0.00 -1.000 N ATOM 8 H LIG 1 -1.770 0.905 0.900 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 0.061 -0.026 1.097 0.00 0.00 +0.000 C ATOM 10 O LIG 1 1.272 -0.127 0.928 0.00 0.00 +0.000 OA BRANCH 9 11 ATOM 11 C LIG 1 -0.695 -1.068 1.857 0.00 0.00 +0.000 C ATOM 12 N LIG 1 0.248 -1.688 2.794 0.00 0.00 +0.000 NA ATOM 13 C LIG 1 -0.117 -3.102 2.876 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -0.423 -3.431 1.428 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -1.165 -2.196 0.938 0.00 0.00 +0.000 C BRANCH 12 16 ATOM 16 C LIG 1 0.260 -1.046 4.102 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 1.071 0.217 4.100 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.463 1.436 3.799 0.00 0.00 +0.000 A ATOM 19 C LIG 1 1.216 2.610 3.797 0.00 0.00 +0.000 A ATOM 20 C LIG 1 2.578 2.565 4.097 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.186 1.347 4.399 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.433 0.173 4.401 0.00 0.00 +0.000 A ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 1 23 ATOM 23 C LIG 1 -2.800 2.908 -0.084 0.00 0.00 +0.000 C ATOM 24 N LIG 1 -3.468 1.855 -0.495 0.00 0.00 +0.000 NA BRANCH 23 28 ATOM 25 C LIG 1 -4.720 5.891 2.330 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.075 4.813 2.936 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.450 3.843 2.151 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.472 3.951 0.761 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -4.118 5.029 0.155 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.742 5.999 0.940 0.00 0.00 +0.000 A ENDBRANCH 23 28 BRANCH 24 31 ATOM 31 C LIG 1 -4.877 1.663 -0.190 0.00 0.00 +0.000 C BRANCH 31 32 ATOM 32 C LIG 1 -5.285 0.345 -0.829 0.00 0.00 +0.000 C ATOM 33 O LIG 1 -6.218 0.426 -1.677 0.00 0.00 -0.500 OA ATOM 34 O LIG 1 -4.644 -0.667 -0.427 0.00 0.00 -0.500 OA ENDBRANCH 31 32 ENDBRANCH 24 31 ENDBRANCH 1 23 TORSDOF 8 ENDMDL MODEL 6415 REMARK Name = DCSD007014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.170 -3.256 -5.327 0.00 0.00 +0.341 C ATOM 2 O LIG 1 -1.026 -3.034 -5.425 0.00 0.00 -0.245 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 0.459 -4.274 -7.524 0.00 0.00 +0.007 C ATOM 4 C LIG 1 1.014 -3.893 -6.365 0.00 0.00 +0.082 C BRANCH 3 6 ATOM 5 C LIG 1 0.660 -4.890 -9.923 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.193 -4.907 -8.634 0.00 0.00 +0.003 A ATOM 7 C LIG 1 2.422 -5.523 -8.396 0.00 0.00 +0.032 A ATOM 8 C LIG 1 3.116 -6.123 -9.446 0.00 0.00 +0.167 A ATOM 9 F LIG 1 4.295 -6.716 -9.217 0.00 0.00 -0.202 F ATOM 10 C LIG 1 2.583 -6.106 -10.735 0.00 0.00 +0.167 A ATOM 11 F LIG 1 3.248 -6.683 -11.744 0.00 0.00 -0.202 F ATOM 12 C LIG 1 1.354 -5.490 -10.973 0.00 0.00 +0.032 A ENDBRANCH 3 6 ENDBRANCH 1 4 BRANCH 1 13 ATOM 13 O LIG 1 0.967 -2.970 -4.259 0.00 0.00 -0.449 OA BRANCH 13 14 ATOM 14 C LIG 1 0.318 -2.348 -3.153 0.00 0.00 +0.169 C ATOM 15 C LIG 1 1.024 -2.759 -1.851 0.00 0.00 +0.040 C ATOM 16 C LIG 1 0.439 -2.005 -0.651 0.00 0.00 +0.004 C ATOM 17 C LIG 1 0.471 -0.492 -0.859 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -0.243 -0.084 -2.152 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -0.159 1.427 -2.361 0.00 0.00 +0.000 C ATOM 20 C LIG 1 0.345 -0.831 -3.353 0.00 0.00 +0.044 C BRANCH 15 21 ATOM 21 C LIG 1 0.938 -4.271 -1.623 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -0.518 -4.704 -1.476 0.00 0.00 +0.000 C ATOM 23 C LIG 1 1.747 -4.671 -0.393 0.00 0.00 +0.000 C ENDBRANCH 15 21 ENDBRANCH 13 14 ENDBRANCH 1 13 TORSDOF 5 ENDMDL MODEL 6416 REMARK Name = DCSD007015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.443 0.886 0.447 0.00 0.00 +0.005 A ATOM 2 C LIG 1 0.365 2.001 0.725 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -0.181 3.149 1.306 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -1.534 3.158 1.587 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -2.355 4.195 2.248 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -3.745 3.640 1.932 0.00 0.00 +0.210 C ATOM 7 O LIG 1 -3.640 2.222 1.665 0.00 0.00 -0.475 OA ATOM 8 C LIG 1 -2.326 2.054 1.308 0.00 0.00 +0.135 A ATOM 9 C LIG 1 -1.807 0.904 0.746 0.00 0.00 +0.037 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 1.767 1.958 0.415 0.00 0.00 +0.090 A ATOM 11 N LIG 1 2.476 0.773 0.442 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.728 1.020 0.124 0.00 0.00 +0.201 A ATOM 13 S LIG 1 4.121 2.655 -0.220 0.00 0.00 -0.048 S ATOM 14 C LIG 1 2.487 3.084 0.077 0.00 0.00 +0.057 A BRANCH 12 15 ATOM 15 N LIG 1 4.701 0.073 0.054 0.00 0.00 -0.100 N ATOM 16 H LIG 1 5.676 0.317 -0.152 0.00 0.00 +0.000 HD ATOM 17 H LIG 1 4.518 -0.906 0.297 0.00 0.00 +0.000 HD ENDBRANCH 12 15 ENDBRANCH 2 10 TORSDOF 2 ENDMDL MODEL 6417 REMARK Name = DCSD007016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.629 -1.751 4.633 0.00 0.00 +0.251 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.035 -2.279 5.978 0.00 0.00 +0.111 A ATOM 3 N LIG 1 1.831 -3.407 6.026 0.00 0.00 -0.222 NA ATOM 4 C LIG 1 2.069 -3.706 7.284 0.00 0.00 +0.200 A ATOM 5 S LIG 1 1.366 -2.672 8.461 0.00 0.00 -0.048 S ATOM 6 C LIG 1 0.682 -1.738 7.196 0.00 0.00 +0.057 A BRANCH 4 7 ATOM 7 N LIG 1 2.822 -4.761 7.692 0.00 0.00 -0.100 N ATOM 8 H LIG 1 2.943 -4.985 8.685 0.00 0.00 +0.000 HD ATOM 9 H LIG 1 3.220 -5.429 7.022 0.00 0.00 +0.000 HD ENDBRANCH 4 7 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 O LIG 1 1.743 -1.090 4.037 0.00 0.00 -0.469 OA BRANCH 10 15 ATOM 11 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 -0.000 A ATOM 12 C LIG 1 2.921 -1.631 0.608 0.00 0.00 -0.001 A ATOM 13 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.012 A ATOM 14 C LIG 1 3.996 -2.292 2.757 0.00 0.00 +0.034 C ATOM 15 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.135 A ATOM 16 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.037 A ATOM 17 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ENDBRANCH 10 15 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6418 REMARK Name = DCSD007017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.388 -0.068 1.652 0.00 0.00 +0.023 A ATOM 2 C LIG 1 1.652 -0.623 2.900 0.00 0.00 +0.127 A ATOM 3 C LIG 1 0.730 -1.516 3.421 0.00 0.00 +0.241 A ATOM 4 N LIG 1 -0.409 -1.882 2.791 0.00 0.00 -0.204 NA ATOM 5 C LIG 1 -0.632 -1.322 1.580 0.00 0.00 +0.160 A ATOM 6 C LIG 1 0.227 -0.420 0.973 0.00 0.00 +0.027 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.814 -0.278 3.591 0.00 0.00 -0.167 N ATOM 8 H LIG 1 2.957 -0.717 4.507 0.00 0.00 +0.000 HD ATOM 9 C LIG 1 3.820 0.598 3.193 0.00 0.00 +0.325 C ATOM 10 O LIG 1 3.919 1.256 2.167 0.00 0.00 -0.263 OA ENDBRANCH 2 7 BRANCH 3 11 ATOM 11 O LIG 1 0.952 -2.086 4.648 0.00 0.00 -0.455 OA ATOM 12 C LIG 1 -0.037 -2.993 5.120 0.00 0.00 +0.254 C ENDBRANCH 3 11 BRANCH 5 13 ATOM 13 C LIG 1 -1.859 -1.725 0.916 0.00 0.00 +0.359 C ATOM 14 O LIG 1 -2.224 -1.314 -0.195 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -2.571 -2.620 1.669 0.00 0.00 -0.440 OA ATOM 16 C LIG 1 -3.804 -3.094 1.119 0.00 0.00 +0.256 C ENDBRANCH 13 15 ENDBRANCH 5 13 TORSDOF 4 ENDMDL MODEL 6419 REMARK Name = DCSD007018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.039 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.139 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.039 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.140 A ATOM 6 F LIG 1 -0.272 0.067 2.602 0.00 0.00 -0.204 F ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.033 A ENDROOT BRANCH 2 8 ATOM 8 O LIG 1 3.974 -2.190 -0.049 0.00 0.00 -0.474 OA BRANCH 8 9 ATOM 9 C LIG 1 3.717 -2.733 -1.343 0.00 0.00 +0.226 C BRANCH 9 10 ATOM 10 C LIG 1 4.660 -3.894 -1.600 0.00 0.00 +0.157 C BRANCH 10 11 ATOM 11 N LIG 1 4.372 -4.484 -2.927 0.00 0.00 -0.127 NA ATOM 12 H LIG 1 4.139 -3.859 -3.655 0.00 0.00 +0.000 HD ATOM 13 H LIG 1 4.625 -5.429 -3.062 0.00 0.00 +0.000 HD ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 2 8 TORSDOF 4 ENDMDL MODEL 6420 REMARK Name = DCSD007019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.217 -0.469 -0.956 0.00 0.00 -0.004 A ATOM 2 C LIG 1 1.378 -0.127 -1.642 0.00 0.00 -0.021 A ATOM 3 C LIG 1 1.676 -0.719 -2.873 0.00 0.00 +0.015 A ATOM 4 C LIG 1 0.792 -1.671 -3.425 0.00 0.00 +0.089 A ATOM 5 N LIG 1 0.955 -2.338 -4.630 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 -0.059 -3.148 -4.825 0.00 0.00 +0.201 A ATOM 7 S LIG 1 -1.260 -3.176 -3.607 0.00 0.00 -0.048 S ATOM 8 C LIG 1 -0.368 -1.999 -2.716 0.00 0.00 +0.050 A ATOM 9 C LIG 1 -0.674 -1.409 -1.480 0.00 0.00 +0.008 A ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 -0.200 -3.946 -5.917 0.00 0.00 -0.100 N ATOM 11 H LIG 1 -1.032 -4.531 -6.053 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 0.472 -3.925 -6.691 0.00 0.00 +0.000 HD ENDBRANCH 6 10 BRANCH 2 13 ATOM 13 C LIG 1 2.313 0.880 -1.061 0.00 0.00 +0.026 C BRANCH 13 14 ATOM 14 C LIG 1 3.379 0.228 -0.165 0.00 0.00 +0.005 C BRANCH 14 15 ATOM 15 C LIG 1 4.310 1.267 0.459 0.00 0.00 +0.000 C ATOM 16 C LIG 1 5.335 0.618 1.375 0.00 0.00 +0.000 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 2 13 TORSDOF 4 ENDMDL MODEL 6421 REMARK Name = DCSD007020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.586 0.234 2.798 0.00 0.00 +0.035 S ATOM 2 O LIG 1 -1.204 1.238 1.942 0.00 0.00 -0.164 OA ATOM 3 O LIG 1 -0.093 0.611 4.115 0.00 0.00 -0.164 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.077 A ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.290 A ATOM 6 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.077 A ATOM 7 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.111 A ATOM 9 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.025 A BRANCH 5 10 ATOM 10 N LIG 1 4.018 -2.216 -0.078 0.00 0.00 +0.081 N ATOM 11 O LIG 1 4.940 -2.745 0.589 0.00 0.00 +0.042 OA ATOM 12 O LIG 1 4.037 -2.187 -1.332 0.00 0.00 -0.576 OA ENDBRANCH 5 10 ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 C LIG 1 -1.833 -1.007 3.022 0.00 0.00 +0.161 A ATOM 14 S LIG 1 -1.454 -2.250 4.142 0.00 0.00 -0.030 S ATOM 15 C LIG 1 -2.981 -2.966 3.826 0.00 0.00 +0.202 A ATOM 16 N LIG 1 -3.748 -2.349 2.954 0.00 0.00 -0.218 NA ATOM 17 C LIG 1 -3.088 -1.226 2.495 0.00 0.00 +0.126 A BRANCH 15 18 ATOM 18 N LIG 1 -3.325 -4.110 4.474 0.00 0.00 -0.100 N ATOM 19 H LIG 1 -2.715 -4.532 5.183 0.00 0.00 +0.000 HD ATOM 20 H LIG 1 -4.247 -4.543 4.350 0.00 0.00 +0.000 HD ENDBRANCH 15 18 ENDBRANCH 1 13 TORSDOF 4 ENDMDL MODEL 6422 REMARK Name = DCSD007021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.549 2.107 2.083 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -1.430 2.712 1.503 0.00 0.00 +0.174 A ATOM 3 O LIG 1 -1.281 4.059 1.716 0.00 0.00 -0.468 OA ATOM 4 C LIG 1 0.037 4.510 1.392 0.00 0.00 +0.253 C ATOM 5 C LIG 1 0.468 3.945 0.053 0.00 0.00 +0.253 C ATOM 6 O LIG 1 0.561 2.520 0.128 0.00 0.00 -0.468 OA ATOM 7 C LIG 1 -0.533 1.964 0.744 0.00 0.00 +0.173 A ATOM 8 C LIG 1 -0.705 0.587 0.582 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -1.825 -0.016 1.178 0.00 0.00 +0.053 A ATOM 10 S LIG 1 -2.310 -1.671 1.148 0.00 0.00 -0.048 S ATOM 11 C LIG 1 -3.675 -1.278 2.100 0.00 0.00 +0.201 A ATOM 12 N LIG 1 -3.807 -0.018 2.443 0.00 0.00 -0.221 NA ATOM 13 C LIG 1 -2.753 0.719 1.922 0.00 0.00 +0.093 A ENDROOT BRANCH 11 14 ATOM 14 N LIG 1 -4.546 -2.261 2.453 0.00 0.00 -0.100 N ATOM 15 H LIG 1 -4.380 -3.242 2.203 0.00 0.00 +0.000 HD ATOM 16 H LIG 1 -5.351 -2.075 3.061 0.00 0.00 +0.000 HD ENDBRANCH 11 14 TORSDOF 1 ENDMDL MODEL 6423 REMARK Name = DCSD007022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.755 -1.101 4.117 0.00 0.00 +0.251 A ATOM 2 O LIG 1 2.806 -1.705 4.737 0.00 0.00 -0.403 OA ATOM 3 C LIG 1 2.457 -1.558 6.044 0.00 0.00 +0.349 A ATOM 4 N LIG 1 1.316 -0.933 6.216 0.00 0.00 -0.089 NA ATOM 5 N LIG 1 0.854 -0.632 4.949 0.00 0.00 -0.106 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.005 A ATOM 9 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.055 A ATOM 10 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.005 A ATOM 11 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.000 A ENDBRANCH 1 9 BRANCH 3 12 ATOM 12 N LIG 1 3.316 -2.064 6.956 0.00 0.00 -0.067 N ATOM 13 H LIG 1 4.211 -2.496 6.684 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 3.163 -1.958 7.970 0.00 0.00 +0.000 HD ENDBRANCH 3 12 TORSDOF 2 ENDMDL MODEL 6424 REMARK Name = DCSD007023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.384 -1.891 -2.777 0.00 0.00 +0.095 A ATOM 2 N LIG 1 0.143 -3.151 -2.350 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -0.150 -3.217 -1.038 0.00 0.00 +0.131 A ATOM 4 S LIG 1 -0.496 -4.676 -0.231 0.00 0.00 +0.034 S ATOM 5 N LIG 1 -0.742 -3.991 1.264 0.00 0.00 -0.190 NA ATOM 6 C LIG 1 -0.564 -2.676 1.152 0.00 0.00 +0.179 A ATOM 7 C LIG 1 -0.223 -2.162 -0.138 0.00 0.00 +0.056 A ATOM 8 C LIG 1 0.037 -0.875 -0.642 0.00 0.00 -0.019 A ATOM 9 C LIG 1 -0.004 0.355 0.212 0.00 0.00 +0.031 C ATOM 10 C LIG 1 0.347 -0.747 -1.994 0.00 0.00 -0.006 A ATOM 11 C LIG 1 0.636 0.579 -2.612 0.00 0.00 +0.032 C ENDROOT BRANCH 6 12 ATOM 12 N LIG 1 -0.695 -1.828 2.212 0.00 0.00 -0.106 N ATOM 13 H LIG 1 -0.892 -2.176 3.154 0.00 0.00 +0.000 HD ATOM 14 H LIG 1 -0.509 -0.826 2.121 0.00 0.00 +0.000 HD ENDBRANCH 6 12 TORSDOF 1 ENDMDL MODEL 6425 REMARK Name = DCSD007024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.767 -0.485 -0.426 0.00 0.00 +0.277 C ATOM 2 N LIG 1 0.606 0.835 -0.794 0.00 0.00 -0.108 NA ATOM 3 N LIG 1 -0.232 1.357 -0.027 0.00 0.00 -0.121 NA ATOM 4 C LIG 1 -0.661 0.348 0.940 0.00 0.00 +0.258 C ATOM 5 N LIG 1 0.051 -0.881 0.590 0.00 0.00 -0.185 NA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -0.284 0.783 2.344 0.00 0.00 +0.454 C ATOM 7 F LIG 1 -0.904 1.933 2.661 0.00 0.00 -0.163 F ATOM 8 F LIG 1 1.044 0.976 2.434 0.00 0.00 -0.163 F ATOM 9 F LIG 1 -0.641 -0.155 3.238 0.00 0.00 -0.163 F ENDBRANCH 4 6 BRANCH 1 10 ATOM 10 N LIG 1 1.628 -1.301 -1.109 0.00 0.00 -0.085 N ATOM 11 H LIG 1 2.137 -0.918 -1.873 0.00 0.00 +0.000 HD ATOM 12 H LIG 1 1.714 -2.248 -0.817 0.00 0.00 +0.000 HD ENDBRANCH 1 10 TORSDOF 2 ENDMDL MODEL 6426 REMARK Name = DCSD007106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.615 0.001 1.425 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.027 -0.354 2.711 0.00 0.00 +0.006 A ATOM 3 C LIG 1 1.129 -0.992 3.569 0.00 0.00 +0.073 A ATOM 4 C LIG 1 1.537 -1.379 4.932 0.00 0.00 +0.202 A ATOM 5 O LIG 1 2.660 -1.163 5.367 0.00 0.00 -0.286 OA ATOM 6 C LIG 1 0.507 -2.047 5.752 0.00 0.00 +0.083 A ATOM 7 C LIG 1 -0.698 -2.251 5.215 0.00 0.00 +0.183 A ATOM 8 O LIG 1 -1.095 -1.898 3.949 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 -0.172 -1.273 3.146 0.00 0.00 +0.148 A ATOM 10 C LIG 1 -0.580 -0.917 1.861 0.00 0.00 +0.038 A ATOM 11 C LIG 1 0.315 -0.279 1.001 0.00 0.00 +0.003 A ENDROOT TORSDOF 0 ENDMDL MODEL 6427 REMARK Name = DCSD007108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.025 2.614 0.513 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.310 1.270 0.743 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -0.386 0.289 0.362 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -0.690 -1.137 0.597 0.00 0.00 +0.204 C ATOM 5 O LIG 1 -1.710 -1.469 1.193 0.00 0.00 -0.286 OA ATOM 6 C LIG 1 0.299 -2.140 0.064 0.00 0.00 +0.088 C ATOM 7 I LIG 1 -0.635 -3.181 -1.529 0.00 0.00 -0.038 I ATOM 8 C LIG 1 1.564 -1.559 -0.491 0.00 0.00 +0.108 C ATOM 9 N LIG 1 1.800 -0.295 -0.639 0.00 0.00 -0.243 NA ATOM 10 C LIG 1 0.826 0.637 -0.248 0.00 0.00 +0.084 A ATOM 11 C LIG 1 1.092 1.995 -0.470 0.00 0.00 +0.019 A ATOM 12 C LIG 1 0.174 2.977 -0.093 0.00 0.00 +0.002 A ENDROOT TORSDOF 0 ENDMDL MODEL 6428 REMARK Name = DCSD007110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.737 -1.339 0.362 0.00 0.00 +0.118 A ATOM 2 C LIG 1 4.398 -1.143 0.972 0.00 0.00 +0.209 A ATOM 3 O LIG 1 4.197 -1.301 2.169 0.00 0.00 -0.286 OA ATOM 4 C LIG 1 3.315 -0.746 0.053 0.00 0.00 +0.074 A ATOM 5 C LIG 1 3.603 -0.582 -1.303 0.00 0.00 +0.148 A ATOM 6 O LIG 1 4.858 -0.773 -1.824 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 2.593 -0.208 -2.191 0.00 0.00 +0.038 A ATOM 8 C LIG 1 1.297 0.001 -1.719 0.00 0.00 +0.003 A ATOM 9 C LIG 1 1.011 -0.164 -0.363 0.00 0.00 +0.000 A ATOM 10 C LIG 1 2.018 -0.538 0.527 0.00 0.00 +0.006 A ATOM 11 C LIG 1 5.857 -1.142 -0.956 0.00 0.00 +0.191 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 7.793 -2.049 1.823 0.00 0.00 -0.060 C ATOM 13 C LIG 1 6.851 -1.723 1.155 0.00 0.00 -0.053 C BRANCH 12 14 ATOM 14 C LIG 1 8.917 -2.439 2.618 0.00 0.00 +0.042 A ATOM 15 C LIG 1 8.762 -2.658 3.986 0.00 0.00 +0.008 A ATOM 16 C LIG 1 9.858 -3.039 4.761 0.00 0.00 +0.001 A ATOM 17 C LIG 1 11.109 -3.200 4.166 0.00 0.00 +0.000 A ATOM 18 C LIG 1 11.265 -2.981 2.798 0.00 0.00 +0.001 A ATOM 19 C LIG 1 10.169 -2.600 2.023 0.00 0.00 +0.008 A ENDBRANCH 12 14 ENDBRANCH 1 13 TORSDOF 2 ENDMDL MODEL 6429 REMARK Name = DCSD007111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.109 -1.681 4.083 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.396 -0.641 4.678 0.00 0.00 +0.019 A ATOM 3 C LIG 1 0.853 0.373 3.888 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.024 0.346 2.504 0.00 0.00 +0.085 A ATOM 5 C LIG 1 1.738 -0.694 1.910 0.00 0.00 +0.052 A ATOM 6 C LIG 1 2.280 -1.708 2.699 0.00 0.00 +0.015 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.215 -0.613 6.146 0.00 0.00 +0.103 C ATOM 8 N LIG 1 0.624 -1.701 6.739 0.00 0.00 -0.145 NA ATOM 9 N LIG 1 0.307 -1.727 7.949 0.00 0.00 -0.105 NA ATOM 10 C LIG 1 0.455 -0.599 8.731 0.00 0.00 +0.297 C ATOM 11 O LIG 1 -0.176 -0.440 9.777 0.00 0.00 -0.264 OA ATOM 12 C LIG 1 1.496 0.426 8.336 0.00 0.00 +0.066 C ATOM 13 C LIG 1 1.678 0.419 6.865 0.00 0.00 +0.026 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.920 -0.737 0.523 0.00 0.00 -0.305 N ATOM 15 C LIG 1 3.102 -0.070 -0.038 0.00 0.00 +0.108 C ATOM 16 C LIG 1 2.888 0.242 -1.521 0.00 0.00 +0.094 C ATOM 17 N LIG 1 2.505 -0.965 -2.264 0.00 0.00 -0.269 NA ATOM 18 C LIG 1 2.357 -0.666 -3.688 0.00 0.00 +0.090 C ATOM 19 C LIG 1 1.255 -1.510 -1.720 0.00 0.00 +0.094 C ATOM 20 C LIG 1 1.413 -1.880 -0.243 0.00 0.00 +0.108 C ENDBRANCH 5 14 BRANCH 4 21 ATOM 21 C LIG 1 0.432 1.444 1.682 0.00 0.00 +0.420 C ATOM 22 F LIG 1 -0.472 0.985 0.770 0.00 0.00 -0.166 F ATOM 23 F LIG 1 1.357 2.146 0.964 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -0.233 2.380 2.421 0.00 0.00 -0.166 F ENDBRANCH 4 21 TORSDOF 3 ENDMDL MODEL 6430 REMARK Name = DCSD007112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.019 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.082 A ATOM 5 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.062 A ATOM 6 CL LIG 1 -0.588 0.233 2.754 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.011 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 4.040 -2.225 -0.091 0.00 0.00 +0.103 A ATOM 9 N LIG 1 4.747 -1.383 -0.875 0.00 0.00 -0.147 NA ATOM 10 N LIG 1 5.814 -1.862 -1.567 0.00 0.00 -0.136 NA ATOM 11 C LIG 1 6.141 -3.167 -1.454 0.00 0.00 +0.160 A ATOM 12 CL LIG 1 7.502 -3.663 -2.368 0.00 0.00 -0.059 Cl ATOM 13 C LIG 1 5.437 -4.050 -0.660 0.00 0.00 +0.034 A ATOM 14 C LIG 1 4.350 -3.563 0.044 0.00 0.00 +0.023 A ENDBRANCH 2 8 BRANCH 4 15 ATOM 15 C LIG 1 1.791 -1.122 4.170 0.00 0.00 +0.419 C ATOM 16 F LIG 1 0.710 -1.788 4.666 0.00 0.00 -0.166 F ATOM 17 F LIG 1 1.761 0.114 4.749 0.00 0.00 -0.166 F ATOM 18 F LIG 1 2.883 -1.741 4.703 0.00 0.00 -0.166 F ENDBRANCH 4 15 TORSDOF 2 ENDMDL MODEL 6431 REMARK Name = DCSD007113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.850 1.405 -1.721 0.00 0.00 +0.005 A ATOM 2 C LIG 1 4.034 2.079 -2.019 0.00 0.00 +0.071 A ATOM 3 C LIG 1 4.746 2.719 -1.004 0.00 0.00 +0.008 A ATOM 4 C LIG 1 4.275 2.682 0.308 0.00 0.00 +0.071 A ATOM 5 C LIG 1 3.091 2.007 0.606 0.00 0.00 +0.005 A ATOM 6 C LIG 1 2.379 1.368 -0.409 0.00 0.00 +0.019 A ENDROOT BRANCH 6 7 ATOM 7 C LIG 1 1.123 0.652 -0.094 0.00 0.00 +0.103 C ATOM 8 N LIG 1 -0.014 1.028 -0.765 0.00 0.00 -0.145 NA ATOM 9 N LIG 1 -1.149 0.580 -0.484 0.00 0.00 -0.105 NA ATOM 10 C LIG 1 -1.316 -0.257 0.601 0.00 0.00 +0.297 C ATOM 11 O LIG 1 -2.410 -0.409 1.146 0.00 0.00 -0.264 OA ATOM 12 C LIG 1 -0.139 -1.084 1.069 0.00 0.00 +0.066 C ATOM 13 C LIG 1 1.127 -0.372 0.771 0.00 0.00 +0.026 C ENDBRANCH 6 7 BRANCH 2 14 ATOM 14 C LIG 1 4.538 2.118 -3.422 0.00 0.00 +0.419 C ATOM 15 F LIG 1 5.776 1.558 -3.550 0.00 0.00 -0.166 F ATOM 16 F LIG 1 4.653 3.382 -3.927 0.00 0.00 -0.166 F ATOM 17 F LIG 1 3.741 1.451 -4.309 0.00 0.00 -0.166 F ENDBRANCH 2 14 BRANCH 4 18 ATOM 18 C LIG 1 5.037 3.365 1.393 0.00 0.00 +0.419 C ATOM 19 F LIG 1 5.169 4.707 1.178 0.00 0.00 -0.166 F ATOM 20 F LIG 1 6.309 2.892 1.550 0.00 0.00 -0.166 F ATOM 21 F LIG 1 4.459 3.248 2.626 0.00 0.00 -0.166 F ENDBRANCH 4 18 TORSDOF 3 ENDMDL MODEL 6432 REMARK Name = DCSD007114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.482 2.110 -1.586 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.379 1.368 -0.409 0.00 0.00 +0.019 A ATOM 3 C LIG 1 3.459 1.302 0.471 0.00 0.00 +0.008 A ATOM 4 C LIG 1 4.643 1.977 0.173 0.00 0.00 +0.099 A ATOM 5 C LIG 1 4.746 2.718 -1.004 0.00 0.00 +0.144 A ATOM 6 F LIG 1 5.880 3.370 -1.298 0.00 0.00 -0.204 F ATOM 7 C LIG 1 3.666 2.785 -1.883 0.00 0.00 +0.030 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 1.123 0.652 -0.094 0.00 0.00 +0.103 C ATOM 9 N LIG 1 -0.036 1.386 -0.037 0.00 0.00 -0.145 NA ATOM 10 N LIG 1 -1.127 0.907 0.346 0.00 0.00 -0.105 NA ATOM 11 C LIG 1 -1.186 -0.385 0.830 0.00 0.00 +0.297 C ATOM 12 O LIG 1 -2.101 -0.769 1.559 0.00 0.00 -0.264 OA ATOM 13 C LIG 1 -0.144 -1.382 0.369 0.00 0.00 +0.066 C ATOM 14 C LIG 1 1.124 -0.679 0.063 0.00 0.00 +0.026 C ENDBRANCH 2 8 BRANCH 4 15 ATOM 15 C LIG 1 5.797 1.904 1.116 0.00 0.00 +0.421 C ATOM 16 F LIG 1 6.168 3.129 1.588 0.00 0.00 -0.166 F ATOM 17 F LIG 1 6.924 1.369 0.559 0.00 0.00 -0.166 F ATOM 18 F LIG 1 5.552 1.143 2.223 0.00 0.00 -0.166 F ENDBRANCH 4 15 TORSDOF 2 ENDMDL MODEL 6433 REMARK Name = DCSD007115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.481 2.111 -1.585 0.00 0.00 +0.002 A ATOM 2 C LIG 1 2.379 1.368 -0.409 0.00 0.00 +0.019 A ATOM 3 C LIG 1 3.460 1.302 0.470 0.00 0.00 +0.006 A ATOM 4 C LIG 1 4.643 1.979 0.172 0.00 0.00 +0.082 A ATOM 5 C LIG 1 4.745 2.721 -1.004 0.00 0.00 +0.062 A ATOM 6 CL LIG 1 6.192 3.571 -1.406 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 3.663 2.788 -1.883 0.00 0.00 +0.011 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 1.123 0.652 -0.094 0.00 0.00 +0.103 C ATOM 9 N LIG 1 -0.035 1.386 -0.035 0.00 0.00 -0.145 NA ATOM 10 N LIG 1 -1.126 0.907 0.348 0.00 0.00 -0.105 NA ATOM 11 C LIG 1 -1.185 -0.386 0.831 0.00 0.00 +0.297 C ATOM 12 O LIG 1 -2.100 -0.770 1.560 0.00 0.00 -0.264 OA ATOM 13 C LIG 1 -0.145 -1.382 0.367 0.00 0.00 +0.066 C ATOM 14 C LIG 1 1.124 -0.679 0.061 0.00 0.00 +0.026 C ENDBRANCH 2 8 BRANCH 4 15 ATOM 15 C LIG 1 5.779 1.882 1.139 0.00 0.00 +0.419 C ATOM 16 F LIG 1 6.151 3.099 1.630 0.00 0.00 -0.166 F ATOM 17 F LIG 1 6.908 1.340 0.598 0.00 0.00 -0.166 F ATOM 18 F LIG 1 5.500 1.114 2.232 0.00 0.00 -0.166 F ENDBRANCH 4 15 TORSDOF 2 ENDMDL MODEL 6434 REMARK Name = DCSD007116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.560 -1.177 0.592 0.00 0.00 +0.213 A ATOM 2 C LIG 1 -0.081 -0.172 1.513 0.00 0.00 +0.288 A ATOM 3 O LIG 1 -0.189 -0.270 2.725 0.00 0.00 -0.265 OA ATOM 4 N LIG 1 -0.671 1.122 0.865 0.00 0.00 -0.247 N ATOM 5 C LIG 1 -0.566 1.214 -0.665 0.00 0.00 +0.335 A ATOM 6 O LIG 1 -1.031 2.180 -1.244 0.00 0.00 -0.246 OA ATOM 7 N LIG 1 0.127 0.076 -1.478 0.00 0.00 -0.266 N ATOM 8 C LIG 1 0.656 -1.062 -0.768 0.00 0.00 +0.180 A ENDROOT BRANCH 8 9 ATOM 9 N LIG 1 1.265 -2.038 -1.533 0.00 0.00 -0.107 N ATOM 10 H LIG 1 1.304 -1.899 -2.511 0.00 0.00 +0.000 HD ATOM 11 H LIG 1 1.633 -2.827 -1.064 0.00 0.00 +0.000 HD ENDBRANCH 8 9 BRANCH 1 12 ATOM 12 N LIG 1 1.055 -2.244 1.232 0.00 0.00 -0.022 NA ATOM 13 O LIG 1 2.227 -2.103 1.579 0.00 0.00 -0.143 OA ENDBRANCH 1 12 BRANCH 4 14 ATOM 14 C LIG 1 -1.326 2.142 1.670 0.00 0.00 +0.114 C ATOM 15 C LIG 1 -2.804 1.830 1.764 0.00 0.00 +0.027 C ENDBRANCH 4 14 BRANCH 7 16 ATOM 16 C LIG 1 0.223 0.192 -2.939 0.00 0.00 +0.112 C ATOM 17 C LIG 1 1.512 0.899 -3.300 0.00 0.00 +0.027 C ENDBRANCH 7 16 TORSDOF 4 ENDMDL MODEL 6435 REMARK Name = DCSD007117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.558 0.557 -2.493 0.00 0.00 +0.017 A ATOM 2 C LIG 1 3.480 -0.159 -1.298 0.00 0.00 +0.072 A ATOM 3 C LIG 1 4.544 -0.130 -0.397 0.00 0.00 +0.021 A ATOM 4 C LIG 1 5.687 0.614 -0.691 0.00 0.00 +0.083 A ATOM 5 C LIG 1 5.765 1.330 -1.886 0.00 0.00 +0.062 A ATOM 6 CL LIG 1 7.162 2.261 -2.284 0.00 0.00 -0.082 Cl ATOM 7 C LIG 1 4.700 1.302 -2.787 0.00 0.00 +0.013 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 6.805 0.620 0.301 0.00 0.00 +0.419 C ATOM 9 F LIG 1 7.087 1.871 0.762 0.00 0.00 -0.166 F ATOM 10 F LIG 1 7.979 0.138 -0.201 0.00 0.00 -0.166 F ATOM 11 F LIG 1 6.553 -0.135 1.410 0.00 0.00 -0.166 F ENDBRANCH 4 8 BRANCH 2 12 ATOM 12 N LIG 1 2.338 -0.901 -1.004 0.00 0.00 -0.193 N ATOM 13 H LIG 1 1.460 -0.576 -1.373 0.00 0.00 +0.000 HD BRANCH 12 14 ATOM 14 C LIG 1 2.244 -2.051 -0.258 0.00 0.00 +0.174 C ATOM 15 N LIG 1 3.362 -2.649 0.288 0.00 0.00 -0.128 NA ATOM 16 N LIG 1 3.322 -3.587 1.114 0.00 0.00 -0.104 NA ATOM 17 C LIG 1 2.109 -4.030 1.597 0.00 0.00 +0.297 C ATOM 18 O LIG 1 2.007 -4.629 2.667 0.00 0.00 -0.264 OA ATOM 19 C LIG 1 0.889 -3.858 0.725 0.00 0.00 +0.067 C ATOM 20 C LIG 1 1.040 -2.627 -0.085 0.00 0.00 +0.043 C ENDBRANCH 12 14 ENDBRANCH 2 12 TORSDOF 3 ENDMDL MODEL 6436 REMARK Name = DCSD007118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.003 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.003 A ATOM 4 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.035 A ATOM 5 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.000 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 4.870 -3.860 -1.664 0.00 0.00 +0.000 A ATOM 8 C LIG 1 3.805 -3.273 -0.981 0.00 0.00 +0.003 A ATOM 9 C LIG 1 4.040 -2.226 -0.090 0.00 0.00 +0.034 A ATOM 10 C LIG 1 5.340 -1.765 0.117 0.00 0.00 +0.139 A ATOM 11 C LIG 1 6.405 -2.351 -0.566 0.00 0.00 +0.037 A ATOM 12 C LIG 1 6.170 -3.399 -1.457 0.00 0.00 +0.003 A BRANCH 10 13 ATOM 13 O LIG 1 5.598 -0.744 0.983 0.00 0.00 -0.471 OA ATOM 14 C LIG 1 5.575 0.578 0.450 0.00 0.00 +0.253 C ENDBRANCH 10 13 ENDBRANCH 1 9 BRANCH 4 15 ATOM 15 C LIG 1 -0.361 0.114 2.657 0.00 0.00 +0.173 C ATOM 16 O LIG 1 -0.788 -0.258 3.752 0.00 0.00 -0.291 OA ATOM 17 C LIG 1 -1.050 1.275 2.002 0.00 0.00 +0.077 C ENDBRANCH 4 15 TORSDOF 3 ENDMDL MODEL 6437 REMARK Name = DCSD007119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.100 A ATOM 2 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.182 A ATOM 3 F LIG 1 3.870 -2.219 2.705 0.00 0.00 -0.200 F ATOM 4 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.169 A ATOM 5 F LIG 1 1.759 -1.097 4.014 0.00 0.00 -0.202 F ATOM 6 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.039 A ATOM 7 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.083 A ATOM 8 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.025 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -0.287 0.164 -0.199 0.00 0.00 +0.388 C ATOM 10 O LIG 1 -0.223 0.171 -1.485 0.00 0.00 -0.241 OA ATOM 11 O LIG 1 -1.271 0.686 0.447 0.00 0.00 -0.241 OA ENDBRANCH 7 9 BRANCH 1 12 ATOM 12 N LIG 1 4.011 -2.209 -0.075 0.00 0.00 -0.208 N ATOM 13 H LIG 1 4.434 -2.989 0.419 0.00 0.00 +0.000 HD BRANCH 12 15 ATOM 14 C LIG 1 4.634 -0.606 -1.787 0.00 0.00 +0.019 A ATOM 15 C LIG 1 4.630 -1.915 -1.306 0.00 0.00 +0.098 A ATOM 16 C LIG 1 5.237 -2.932 -2.043 0.00 0.00 +0.156 A ATOM 17 F LIG 1 5.239 -4.193 -1.590 0.00 0.00 -0.203 F ATOM 18 C LIG 1 5.849 -2.639 -3.262 0.00 0.00 +0.037 A ATOM 19 C LIG 1 5.853 -1.329 -3.744 0.00 0.00 +0.032 A ATOM 20 I LIG 1 6.763 -0.893 -5.559 0.00 0.00 -0.042 I ATOM 21 C LIG 1 5.245 -0.313 -3.006 0.00 0.00 +0.007 A ENDBRANCH 12 15 ENDBRANCH 1 12 TORSDOF 3 ENDMDL MODEL 6438 REMARK Name = DCSD007120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.135 0.233 2.269 0.00 0.00 +0.198 C ATOM 2 O LIG 1 -1.737 0.885 1.423 0.00 0.00 -0.286 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -2.529 1.506 5.535 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -2.289 0.388 6.316 0.00 0.00 +0.099 A ATOM 5 N LIG 1 -1.708 -0.745 5.859 0.00 0.00 -0.242 NA ATOM 6 C LIG 1 -1.353 -0.753 4.555 0.00 0.00 +0.102 A ATOM 7 C LIG 1 -1.550 0.312 3.691 0.00 0.00 +0.058 A ATOM 8 C LIG 1 -2.150 1.459 4.198 0.00 0.00 +0.006 A ENDBRANCH 1 7 BRANCH 1 9 ATOM 9 C LIG 1 0.033 -0.625 1.935 0.00 0.00 +0.058 C ATOM 10 C LIG 1 0.457 -0.715 0.669 0.00 0.00 +0.065 C BRANCH 10 11 ATOM 11 N LIG 1 1.512 -1.446 0.203 0.00 0.00 -0.303 N ATOM 12 C LIG 1 2.479 -2.050 1.110 0.00 0.00 +0.112 C ATOM 13 C LIG 1 1.865 -1.452 -1.211 0.00 0.00 +0.112 C ENDBRANCH 10 11 ENDBRANCH 1 9 TORSDOF 3 ENDMDL MODEL 6439 REMARK Name = DCSD007121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.033 -2.041 6.295 0.00 0.00 +0.103 A ATOM 2 N LIG 1 3.537 -2.259 5.059 0.00 0.00 -0.211 NA ATOM 3 C LIG 1 4.401 -2.031 4.051 0.00 0.00 +0.241 A ATOM 4 N LIG 1 5.678 -1.618 4.159 0.00 0.00 -0.211 NA ATOM 5 C LIG 1 6.108 -1.419 5.422 0.00 0.00 +0.103 A ATOM 6 C LIG 1 5.323 -1.617 6.539 0.00 0.00 +0.041 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 1.253 -3.414 8.342 0.00 0.00 +0.003 A ATOM 8 C LIG 1 2.107 -3.233 7.260 0.00 0.00 +0.021 A ATOM 9 C LIG 1 3.109 -2.284 7.377 0.00 0.00 +0.099 A ATOM 10 N LIG 1 3.307 -1.523 8.477 0.00 0.00 -0.242 NA ATOM 11 C LIG 1 2.458 -1.727 9.508 0.00 0.00 +0.099 A ATOM 12 C LIG 1 1.425 -2.651 9.492 0.00 0.00 +0.021 A ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 N LIG 1 3.919 -2.249 2.748 0.00 0.00 -0.178 N ATOM 14 H LIG 1 4.602 -2.065 2.020 0.00 0.00 +0.000 HD BRANCH 13 15 ATOM 15 C LIG 1 2.667 -2.674 2.251 0.00 0.00 +0.071 A ATOM 16 C LIG 1 2.578 -3.388 1.056 0.00 0.00 -0.006 A ATOM 17 C LIG 1 3.800 -3.727 0.267 0.00 0.00 +0.032 C ATOM 18 C LIG 1 1.333 -3.799 0.580 0.00 0.00 -0.002 A ATOM 19 C LIG 1 0.177 -3.495 1.298 0.00 0.00 +0.018 A ATOM 20 C LIG 1 0.265 -2.781 2.493 0.00 0.00 +0.090 A ATOM 21 C LIG 1 1.510 -2.370 2.969 0.00 0.00 +0.034 A BRANCH 20 22 ATOM 22 N LIG 1 -0.904 -2.476 3.220 0.00 0.00 -0.128 N ATOM 23 H LIG 1 -0.832 -1.923 4.050 0.00 0.00 +0.000 HD ATOM 24 H LIG 1 -1.794 -2.736 2.845 0.00 0.00 +0.000 HD ENDBRANCH 20 22 ENDBRANCH 13 15 ENDBRANCH 3 13 TORSDOF 4 ENDMDL MODEL 6440 REMARK Name = DCSD007122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.793 -2.049 1.823 0.00 0.00 -0.060 C ATOM 2 C LIG 1 6.851 -1.723 1.155 0.00 0.00 -0.053 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 5.737 -1.339 0.362 0.00 0.00 +0.118 A ATOM 4 C LIG 1 4.398 -1.143 0.972 0.00 0.00 +0.209 A ATOM 5 O LIG 1 4.197 -1.301 2.169 0.00 0.00 -0.286 OA ATOM 6 C LIG 1 3.315 -0.746 0.053 0.00 0.00 +0.074 A ATOM 7 C LIG 1 3.603 -0.582 -1.303 0.00 0.00 +0.148 A ATOM 8 O LIG 1 4.858 -0.773 -1.824 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 2.593 -0.208 -2.191 0.00 0.00 +0.038 A ATOM 10 C LIG 1 1.297 0.001 -1.719 0.00 0.00 +0.003 A ATOM 11 C LIG 1 1.011 -0.164 -0.363 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.018 -0.538 0.527 0.00 0.00 +0.006 A ATOM 13 C LIG 1 5.857 -1.142 -0.956 0.00 0.00 +0.191 A ENDBRANCH 2 3 BRANCH 1 14 ATOM 14 C LIG 1 8.917 -2.439 2.618 0.00 0.00 +0.042 A ATOM 15 C LIG 1 9.937 -3.207 2.054 0.00 0.00 +0.008 A ATOM 16 C LIG 1 11.032 -3.588 2.829 0.00 0.00 +0.004 A ATOM 17 C LIG 1 11.108 -3.202 4.167 0.00 0.00 +0.071 A ATOM 18 C LIG 1 10.089 -2.434 4.731 0.00 0.00 +0.004 A ATOM 19 C LIG 1 8.993 -2.053 3.956 0.00 0.00 +0.008 A BRANCH 17 20 ATOM 20 C LIG 1 12.280 -3.608 4.995 0.00 0.00 +0.419 C ATOM 21 F LIG 1 13.462 -3.140 4.497 0.00 0.00 -0.166 F ATOM 22 F LIG 1 12.435 -4.961 5.096 0.00 0.00 -0.166 F ATOM 23 F LIG 1 12.223 -3.159 6.284 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 1 14 TORSDOF 3 ENDMDL MODEL 6441 REMARK Name = DCSD007123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.737 -1.339 0.362 0.00 0.00 +0.118 A ATOM 2 C LIG 1 4.398 -1.143 0.972 0.00 0.00 +0.209 A ATOM 3 O LIG 1 4.197 -1.300 2.169 0.00 0.00 -0.286 OA ATOM 4 C LIG 1 3.315 -0.746 0.053 0.00 0.00 +0.074 A ATOM 5 C LIG 1 3.603 -0.582 -1.303 0.00 0.00 +0.148 A ATOM 6 O LIG 1 4.858 -0.773 -1.824 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 2.593 -0.208 -2.191 0.00 0.00 +0.037 A ATOM 8 C LIG 1 1.297 0.001 -1.719 0.00 0.00 -0.001 A ATOM 9 C LIG 1 1.011 -0.164 -0.363 0.00 0.00 -0.022 A ATOM 10 C LIG 1 -0.378 0.061 0.135 0.00 0.00 +0.031 C ATOM 11 C LIG 1 2.018 -0.538 0.527 0.00 0.00 +0.002 A ATOM 12 C LIG 1 5.857 -1.142 -0.956 0.00 0.00 +0.191 A ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 7.794 -2.046 1.823 0.00 0.00 -0.060 C ATOM 14 C LIG 1 6.851 -1.721 1.155 0.00 0.00 -0.053 C BRANCH 13 15 ATOM 15 C LIG 1 8.919 -2.434 2.618 0.00 0.00 +0.042 A ATOM 16 C LIG 1 8.763 -2.655 3.986 0.00 0.00 +0.008 A ATOM 17 C LIG 1 9.860 -3.035 4.761 0.00 0.00 +0.001 A ATOM 18 C LIG 1 11.112 -3.192 4.167 0.00 0.00 +0.000 A ATOM 19 C LIG 1 11.268 -2.971 2.798 0.00 0.00 +0.001 A ATOM 20 C LIG 1 10.171 -2.592 2.024 0.00 0.00 +0.008 A ENDBRANCH 13 15 ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 6442 REMARK Name = DCSD007124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.737 -1.339 0.362 0.00 0.00 +0.118 A ATOM 2 C LIG 1 4.398 -1.143 0.972 0.00 0.00 +0.209 A ATOM 3 O LIG 1 4.197 -1.301 2.169 0.00 0.00 -0.286 OA ATOM 4 C LIG 1 3.315 -0.746 0.053 0.00 0.00 +0.074 A ATOM 5 C LIG 1 3.603 -0.582 -1.303 0.00 0.00 +0.148 A ATOM 6 O LIG 1 4.858 -0.773 -1.824 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 2.593 -0.208 -2.191 0.00 0.00 +0.038 A ATOM 8 C LIG 1 1.297 0.001 -1.719 0.00 0.00 +0.003 A ATOM 9 C LIG 1 1.011 -0.164 -0.363 0.00 0.00 +0.000 A ATOM 10 C LIG 1 2.018 -0.538 0.527 0.00 0.00 +0.006 A ATOM 11 C LIG 1 5.857 -1.142 -0.956 0.00 0.00 +0.191 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 7.793 -2.049 1.823 0.00 0.00 -0.059 C ATOM 13 C LIG 1 6.851 -1.723 1.155 0.00 0.00 -0.053 C BRANCH 12 14 ATOM 14 C LIG 1 8.917 -2.439 2.618 0.00 0.00 +0.042 A ATOM 15 C LIG 1 9.937 -3.205 2.053 0.00 0.00 +0.011 A ATOM 16 C LIG 1 11.033 -3.587 2.827 0.00 0.00 +0.037 A ATOM 17 C LIG 1 11.110 -3.201 4.166 0.00 0.00 +0.139 A ATOM 18 C LIG 1 10.090 -2.435 4.730 0.00 0.00 +0.037 A ATOM 19 C LIG 1 8.994 -2.054 3.956 0.00 0.00 +0.011 A BRANCH 17 20 ATOM 20 O LIG 1 12.179 -3.573 4.921 0.00 0.00 -0.471 OA ATOM 21 C LIG 1 13.185 -4.356 4.281 0.00 0.00 +0.253 C ENDBRANCH 17 20 ENDBRANCH 12 14 ENDBRANCH 1 13 TORSDOF 3 ENDMDL MODEL 6443 REMARK Name = DCSD007125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.550 -2.285 0.330 0.00 0.00 +0.099 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.024 -2.201 1.694 0.00 0.00 -0.270 N ATOM 3 C LIG 1 -2.376 -0.960 2.345 0.00 0.00 +0.133 C ATOM 4 C LIG 1 -2.781 -1.459 3.685 0.00 0.00 +0.070 C ATOM 5 CL LIG 1 -3.302 -0.360 4.875 0.00 0.00 -0.084 Cl ATOM 6 C LIG 1 -2.684 -2.782 3.809 0.00 0.00 +0.119 C ATOM 7 CL LIG 1 -3.032 -3.773 5.130 0.00 0.00 -0.077 Cl ATOM 8 C LIG 1 -2.191 -3.308 2.520 0.00 0.00 +0.261 C ATOM 9 O LIG 1 -1.986 -4.485 2.278 0.00 0.00 -0.269 OA ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C LIG 1 -2.687 -2.440 -0.677 0.00 0.00 +0.048 C BRANCH 10 14 ATOM 11 C LIG 1 -1.302 -2.769 -4.733 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.467 -3.916 -3.957 0.00 0.00 -0.000 A ATOM 13 C LIG 1 -1.917 -3.809 -2.641 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -2.201 -2.555 -2.101 0.00 0.00 -0.021 A ATOM 15 C LIG 1 -2.036 -1.408 -2.877 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -1.586 -1.515 -4.193 0.00 0.00 -0.000 A ENDBRANCH 10 14 ENDBRANCH 1 10 TORSDOF 3 ENDMDL MODEL 6444 REMARK Name = DCSD007126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.580 -0.917 1.861 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.172 -1.273 3.146 0.00 0.00 +0.148 A ATOM 3 O LIG 1 -1.095 -1.898 3.949 0.00 0.00 -0.450 OA ATOM 4 C LIG 1 -0.698 -2.251 5.215 0.00 0.00 +0.183 A ATOM 5 C LIG 1 0.507 -2.047 5.752 0.00 0.00 +0.083 A ATOM 6 C LIG 1 1.537 -1.379 4.932 0.00 0.00 +0.202 A ATOM 7 O LIG 1 2.659 -1.163 5.367 0.00 0.00 -0.286 OA ATOM 8 C LIG 1 1.129 -0.992 3.569 0.00 0.00 +0.074 A ATOM 9 C LIG 1 2.027 -0.354 2.711 0.00 0.00 +0.018 A ATOM 10 C LIG 1 1.615 0.001 1.425 0.00 0.00 +0.058 A ATOM 11 CL LIG 1 2.714 0.787 0.358 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 0.315 -0.279 1.001 0.00 0.00 +0.015 A ENDROOT TORSDOF 0 ENDMDL MODEL 6445 REMARK Name = DCSD007127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.275 0.456 -1.675 0.00 0.00 -0.217 N ATOM 2 H LIG 1 1.791 1.257 -2.051 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.092 0.260 -0.333 0.00 0.00 +0.051 C ATOM 4 C LIG 1 0.774 0.745 0.225 0.00 0.00 +0.044 C ATOM 5 C LIG 1 0.828 1.000 1.728 0.00 0.00 +0.014 C ATOM 6 C LIG 1 1.426 -0.186 2.466 0.00 0.00 +0.070 C ATOM 7 C LIG 1 2.776 -0.550 1.894 0.00 0.00 +0.174 C ATOM 8 O LIG 1 3.643 -1.088 2.580 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 3.022 -0.312 0.450 0.00 0.00 +0.050 C ENDBRANCH 1 3 BRANCH 1 13 ATOM 10 C LIG 1 4.552 -1.831 -4.342 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.962 -2.436 -3.232 0.00 0.00 +0.001 A ATOM 12 C LIG 1 3.204 -1.674 -2.344 0.00 0.00 +0.017 A ATOM 13 C LIG 1 3.035 -0.307 -2.565 0.00 0.00 +0.070 A ATOM 14 C LIG 1 3.625 0.297 -3.675 0.00 0.00 +0.017 A ATOM 15 C LIG 1 4.384 -0.465 -4.564 0.00 0.00 +0.001 A ENDBRANCH 1 13 TORSDOF 2 ENDMDL MODEL 6446 REMARK Name = DCSD007128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.100 -5.804 0.329 0.00 0.00 +0.052 C ATOM 2 C LIG 1 2.428 -4.942 1.533 0.00 0.00 +0.062 C ATOM 3 N LIG 1 2.079 -3.701 1.652 0.00 0.00 -0.249 NA ATOM 4 C LIG 1 1.383 -3.062 0.616 0.00 0.00 +0.087 A ATOM 5 C LIG 1 1.087 -3.663 -0.612 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.409 -2.959 -1.615 0.00 0.00 +0.019 A ATOM 7 C LIG 1 0.019 -1.641 -1.393 0.00 0.00 +0.097 A ATOM 8 CL LIG 1 -0.817 -0.792 -2.640 0.00 0.00 -0.079 Cl ATOM 9 C LIG 1 0.303 -1.028 -0.175 0.00 0.00 +0.208 A ATOM 10 C LIG 1 0.982 -1.734 0.820 0.00 0.00 +0.062 A ATOM 11 C LIG 1 3.206 -5.569 2.666 0.00 0.00 +0.052 C ATOM 12 C LIG 1 1.487 -5.063 -0.839 0.00 0.00 +0.198 C ATOM 13 O LIG 1 1.296 -5.600 -1.926 0.00 0.00 -0.286 OA ENDROOT BRANCH 1 15 ATOM 14 C LIG 1 3.357 -7.930 -0.089 0.00 0.00 +0.003 A ATOM 15 C LIG 1 3.320 -6.536 -0.136 0.00 0.00 +0.004 A ATOM 16 C LIG 1 4.420 -5.825 -0.614 0.00 0.00 +0.003 A ATOM 17 C LIG 1 5.557 -6.507 -1.046 0.00 0.00 +0.037 A ATOM 18 C LIG 1 5.594 -7.901 -1.000 0.00 0.00 +0.139 A ATOM 19 C LIG 1 4.494 -8.612 -0.522 0.00 0.00 +0.037 A BRANCH 18 20 ATOM 20 O LIG 1 6.705 -8.566 -1.420 0.00 0.00 -0.471 OA ATOM 21 C LIG 1 7.793 -7.777 -1.897 0.00 0.00 +0.253 C ENDBRANCH 18 20 ENDBRANCH 1 15 BRANCH 9 22 ATOM 22 O LIG 1 -0.066 0.261 0.072 0.00 0.00 -0.286 OA ATOM 23 H LIG 1 0.213 0.523 0.963 0.00 0.00 +0.000 HD ENDBRANCH 9 22 TORSDOF 3 ENDMDL MODEL 6447 REMARK Name = DCSD007129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.027 -0.354 2.711 0.00 0.00 +0.002 A ATOM 2 C LIG 1 1.615 0.001 1.425 0.00 0.00 -0.025 A ATOM 3 C LIG 1 2.586 0.683 0.518 0.00 0.00 +0.031 C ATOM 4 C LIG 1 0.315 -0.279 1.001 0.00 0.00 -0.023 A ATOM 5 C LIG 1 -0.142 0.095 -0.370 0.00 0.00 +0.031 C ATOM 6 C LIG 1 -0.580 -0.917 1.861 0.00 0.00 +0.033 A ATOM 7 C LIG 1 -0.172 -1.273 3.146 0.00 0.00 +0.148 A ATOM 8 O LIG 1 -1.095 -1.898 3.949 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 -0.698 -2.251 5.215 0.00 0.00 +0.183 A ATOM 10 C LIG 1 0.507 -2.047 5.752 0.00 0.00 +0.083 A ATOM 11 C LIG 1 1.537 -1.379 4.932 0.00 0.00 +0.202 A ATOM 12 O LIG 1 2.660 -1.164 5.367 0.00 0.00 -0.286 OA ATOM 13 C LIG 1 1.129 -0.992 3.569 0.00 0.00 +0.073 A ENDROOT TORSDOF 0 ENDMDL MODEL 6448 REMARK Name = DCSD007130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.580 -0.917 1.861 0.00 0.00 +0.040 A ATOM 2 C LIG 1 -0.172 -1.273 3.146 0.00 0.00 +0.149 A ATOM 3 O LIG 1 -1.095 -1.898 3.949 0.00 0.00 -0.450 OA ATOM 4 C LIG 1 -0.698 -2.251 5.215 0.00 0.00 +0.183 A ATOM 5 C LIG 1 0.507 -2.047 5.752 0.00 0.00 +0.083 A ATOM 6 C LIG 1 1.537 -1.379 4.932 0.00 0.00 +0.202 A ATOM 7 O LIG 1 2.659 -1.163 5.367 0.00 0.00 -0.286 OA ATOM 8 C LIG 1 1.129 -0.992 3.569 0.00 0.00 +0.076 A ATOM 9 C LIG 1 2.027 -0.354 2.711 0.00 0.00 +0.036 A ATOM 10 C LIG 1 1.615 0.001 1.425 0.00 0.00 +0.140 A ATOM 11 F LIG 1 2.470 0.614 0.596 0.00 0.00 -0.204 F ATOM 12 C LIG 1 0.315 -0.279 1.001 0.00 0.00 +0.033 A ENDROOT TORSDOF 0 ENDMDL MODEL 6449 REMARK Name = DCSD007131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.088 1.015 -1.162 0.00 0.00 +0.111 A ATOM 2 C LIG 1 -1.471 -0.275 -1.230 0.00 0.00 +0.134 A ATOM 3 O LIG 1 -0.882 -1.300 -0.502 0.00 0.00 -0.457 OA ATOM 4 C LIG 1 0.154 -1.004 0.343 0.00 0.00 +0.148 A ATOM 5 C LIG 1 0.647 0.285 0.507 0.00 0.00 +0.074 A ATOM 6 C LIG 1 1.708 0.529 1.385 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.270 -0.531 2.096 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.776 -1.825 1.932 0.00 0.00 +0.003 A ATOM 9 C LIG 1 0.718 -2.063 1.055 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -2.591 -0.759 -2.108 0.00 0.00 +0.073 C ATOM 11 C LIG 1 0.034 1.381 -0.256 0.00 0.00 +0.209 A ATOM 12 O LIG 1 0.433 2.534 -0.146 0.00 0.00 -0.286 OA ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -2.253 2.900 -2.571 0.00 0.00 -0.060 C ATOM 14 C LIG 1 -1.720 2.037 -1.928 0.00 0.00 -0.054 C BRANCH 13 15 ATOM 15 C LIG 1 -2.887 3.929 -3.336 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -2.382 4.279 -4.588 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -3.001 5.283 -5.334 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -4.125 5.936 -4.827 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.630 5.585 -3.575 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -4.011 4.582 -2.829 0.00 0.00 +0.008 A ENDBRANCH 13 15 ENDBRANCH 1 14 TORSDOF 2 ENDMDL MODEL 6450 REMARK Name = DCSD007132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.974 -3.059 6.618 0.00 0.00 +0.010 C ATOM 2 C LIG 1 -1.257 -2.691 7.685 0.00 0.00 +0.042 C ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -0.532 -3.161 0.554 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -0.774 -3.747 1.797 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -1.101 -2.937 2.888 0.00 0.00 +0.073 A ATOM 6 C LIG 1 -1.362 -3.530 4.213 0.00 0.00 +0.202 A ATOM 7 O LIG 1 -1.296 -4.739 4.391 0.00 0.00 -0.286 OA ATOM 8 C LIG 1 -1.701 -2.576 5.289 0.00 0.00 +0.077 A ATOM 9 C LIG 1 -1.748 -1.274 5.001 0.00 0.00 +0.183 A ATOM 10 O LIG 1 -1.505 -0.708 3.772 0.00 0.00 -0.450 OA ATOM 11 C LIG 1 -1.187 -1.551 2.736 0.00 0.00 +0.148 A ATOM 12 C LIG 1 -0.944 -0.969 1.491 0.00 0.00 +0.038 A ATOM 13 C LIG 1 -0.617 -1.776 0.401 0.00 0.00 +0.003 A ENDBRANCH 1 8 BRANCH 2 14 ATOM 14 C LIG 1 -1.595 -3.243 9.026 0.00 0.00 +0.196 C ATOM 15 O LIG 1 -2.510 -4.040 9.199 0.00 0.00 -0.287 OA BRANCH 14 16 ATOM 16 C LIG 1 -0.758 -2.822 10.175 0.00 0.00 +0.039 A ATOM 17 C LIG 1 -0.571 -3.685 11.255 0.00 0.00 +0.009 A ATOM 18 C LIG 1 0.216 -3.289 12.336 0.00 0.00 +0.075 A ATOM 19 C LIG 1 0.817 -2.031 12.338 0.00 0.00 +0.290 A ATOM 20 C LIG 1 0.630 -1.167 11.258 0.00 0.00 +0.075 A ATOM 21 C LIG 1 -0.157 -1.563 10.177 0.00 0.00 +0.009 A BRANCH 19 22 ATOM 22 N LIG 1 1.618 -1.627 13.438 0.00 0.00 +0.081 N ATOM 23 O LIG 1 1.773 -2.419 14.400 0.00 0.00 +0.042 OA ATOM 24 O LIG 1 2.149 -0.491 13.420 0.00 0.00 -0.576 OA ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 4 ENDMDL MODEL 6451 REMARK Name = DCSD007133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.173 A ATOM 2 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.172 A ATOM 3 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.043 A ATOM 4 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.045 A ATOM 5 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 1.768 -1.108 4.037 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 1.141 -2.235 4.647 0.00 0.00 +0.253 C ENDBRANCH 2 7 BRANCH 4 9 ATOM 9 C LIG 1 4.045 -2.231 -0.094 0.00 0.00 +0.234 C ATOM 10 O LIG 1 4.139 -2.246 -1.325 0.00 0.00 -0.283 OA ENDBRANCH 4 9 BRANCH 1 11 ATOM 11 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.468 OA BRANCH 11 12 ATOM 12 C LIG 1 -1.549 0.067 1.922 0.00 0.00 +0.232 C BRANCH 12 16 ATOM 13 C LIG 1 -4.710 0.002 4.823 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -4.213 1.220 4.360 0.00 0.00 -0.000 A ATOM 15 C LIG 1 -3.185 1.241 3.417 0.00 0.00 -0.001 A ATOM 16 C LIG 1 -2.655 0.044 2.937 0.00 0.00 +0.021 A ATOM 17 C LIG 1 -3.152 -1.175 3.399 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -4.180 -1.196 4.343 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 6452 REMARK Name = DCSD007134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.800 -1.079 2.676 0.00 0.00 +0.173 A ATOM 2 C LIG 1 0.764 -0.484 1.955 0.00 0.00 +0.172 A ATOM 3 C LIG 1 0.807 -0.463 0.561 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.885 -1.036 -0.112 0.00 0.00 +0.007 A ATOM 5 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.045 A ATOM 6 C LIG 1 2.878 -1.652 2.002 0.00 0.00 +0.043 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 -0.295 0.079 2.601 0.00 0.00 -0.468 OA ATOM 8 C LIG 1 -1.311 0.666 1.790 0.00 0.00 +0.253 C ENDBRANCH 2 7 BRANCH 5 9 ATOM 9 C LIG 1 4.045 -2.231 -0.094 0.00 0.00 +0.234 C ATOM 10 O LIG 1 4.991 -2.771 0.485 0.00 0.00 -0.283 OA ENDBRANCH 5 9 BRANCH 1 11 ATOM 11 O LIG 1 1.768 -1.108 4.037 0.00 0.00 -0.468 OA BRANCH 11 12 ATOM 12 C LIG 1 2.842 -0.467 4.724 0.00 0.00 +0.232 C BRANCH 12 16 ATOM 13 C LIG 1 1.433 0.928 8.529 0.00 0.00 +0.000 A ATOM 14 C LIG 1 1.972 -0.353 8.411 0.00 0.00 -0.000 A ATOM 15 C LIG 1 2.429 -0.806 7.174 0.00 0.00 -0.001 A ATOM 16 C LIG 1 2.349 0.021 6.055 0.00 0.00 +0.021 A ATOM 17 C LIG 1 1.811 1.303 6.172 0.00 0.00 -0.001 A ATOM 18 C LIG 1 1.353 1.756 7.409 0.00 0.00 -0.000 A ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 TORSDOF 5 ENDMDL MODEL 6453 REMARK Name = DCSD007135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.532 -3.161 0.554 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -0.774 -3.747 1.797 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -1.101 -2.937 2.888 0.00 0.00 +0.073 A ATOM 4 C LIG 1 -1.362 -3.530 4.213 0.00 0.00 +0.202 A ATOM 5 O LIG 1 -1.296 -4.739 4.391 0.00 0.00 -0.286 OA ATOM 6 C LIG 1 -1.701 -2.576 5.289 0.00 0.00 +0.077 A ATOM 7 C LIG 1 -1.748 -1.274 5.001 0.00 0.00 +0.183 A ATOM 8 O LIG 1 -1.505 -0.708 3.772 0.00 0.00 -0.450 OA ATOM 9 C LIG 1 -1.187 -1.551 2.736 0.00 0.00 +0.148 A ATOM 10 C LIG 1 -0.944 -0.969 1.491 0.00 0.00 +0.038 A ATOM 11 C LIG 1 -0.617 -1.776 0.401 0.00 0.00 +0.003 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.974 -3.059 6.618 0.00 0.00 +0.010 C ATOM 13 C LIG 1 -1.257 -2.691 7.685 0.00 0.00 +0.042 C BRANCH 13 14 ATOM 14 C LIG 1 -1.595 -3.243 9.026 0.00 0.00 +0.196 C ATOM 15 O LIG 1 -2.510 -4.040 9.199 0.00 0.00 -0.287 OA BRANCH 14 16 ATOM 16 C LIG 1 -0.758 -2.822 10.175 0.00 0.00 +0.039 A ATOM 17 C LIG 1 -0.572 -3.686 11.254 0.00 0.00 +0.003 A ATOM 18 C LIG 1 0.216 -3.292 12.336 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.817 -2.033 12.338 0.00 0.00 -0.022 A ATOM 20 C LIG 1 1.660 -1.611 13.494 0.00 0.00 +0.031 C ATOM 21 C LIG 1 0.631 -1.169 11.259 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -0.157 -1.563 10.178 0.00 0.00 +0.003 A ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 6 12 TORSDOF 3 ENDMDL MODEL 6454 REMARK Name = DCSD007136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.413 -0.591 2.224 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.250 -0.028 1.012 0.00 0.00 +0.065 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.038 0.388 3.817 0.00 0.00 +0.003 A ATOM 4 C LIG 1 0.713 0.152 3.452 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -0.327 0.622 4.254 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -0.041 1.329 5.422 0.00 0.00 +0.037 A ATOM 7 C LIG 1 1.284 1.565 5.788 0.00 0.00 +0.139 A ATOM 8 C LIG 1 2.324 1.095 4.985 0.00 0.00 +0.037 A BRANCH 7 9 ATOM 9 O LIG 1 1.563 2.255 6.928 0.00 0.00 -0.471 OA ATOM 10 C LIG 1 0.453 2.707 7.701 0.00 0.00 +0.253 C ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 2 11 ATOM 11 C LIG 1 0.398 1.458 0.985 0.00 0.00 +0.338 C ATOM 12 O LIG 1 -0.298 2.234 1.625 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 1.412 1.800 0.146 0.00 0.00 -0.442 OA ATOM 14 C LIG 1 1.666 3.203 0.019 0.00 0.00 +0.256 C ENDBRANCH 11 13 ENDBRANCH 2 11 BRANCH 2 15 ATOM 15 C LIG 1 -0.074 -0.764 -0.262 0.00 0.00 +0.147 C BRANCH 15 16 ATOM 16 C LIG 1 -1.369 -0.206 -0.846 0.00 0.00 +0.369 C ATOM 17 O LIG 1 -1.255 0.343 -1.978 0.00 0.00 -0.245 OA ATOM 18 O LIG 1 -2.393 -0.344 -0.118 0.00 0.00 -0.245 OA ENDBRANCH 15 16 ENDBRANCH 2 15 TORSDOF 6 ENDMDL MODEL 6455 REMARK Name = DCSD007137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.335 -2.225 1.855 0.00 0.00 +0.000 A ATOM 2 C LIG 1 1.053 -1.309 1.085 0.00 0.00 +0.006 A ATOM 3 C LIG 1 0.368 -0.372 0.308 0.00 0.00 +0.074 A ATOM 4 C LIG 1 1.105 0.607 -0.514 0.00 0.00 +0.207 A ATOM 5 O LIG 1 2.329 0.619 -0.531 0.00 0.00 -0.286 OA ATOM 6 C LIG 1 0.274 1.556 -1.301 0.00 0.00 +0.106 A ATOM 7 I LIG 1 1.176 2.959 -2.478 0.00 0.00 -0.036 I ATOM 8 C LIG 1 -1.056 1.450 -1.204 0.00 0.00 +0.188 A ATOM 9 O LIG 1 -1.753 0.543 -0.442 0.00 0.00 -0.450 OA ATOM 10 C LIG 1 -1.027 -0.353 0.301 0.00 0.00 +0.148 A ATOM 11 C LIG 1 -1.743 -1.270 1.071 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -1.060 -2.206 1.848 0.00 0.00 +0.003 A ENDROOT TORSDOF 0 ENDMDL MODEL 6456 REMARK Name = DCSD007138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.031 -2.222 -0.085 0.00 0.00 +0.015 A ATOM 2 C LIG 1 5.048 -3.062 0.454 0.00 0.00 +0.099 A ATOM 3 C LIG 1 5.961 -3.448 -0.502 0.00 0.00 +0.125 A ATOM 4 S LIG 1 5.592 -2.797 -2.042 0.00 0.00 -0.068 S ATOM 5 C LIG 1 4.207 -1.997 -1.433 0.00 0.00 +0.037 A ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 2.781 -0.243 0.647 0.00 0.00 +0.001 A ATOM 7 C LIG 1 2.921 -1.631 0.608 0.00 0.00 +0.001 A ATOM 8 C LIG 1 1.982 -2.445 1.242 0.00 0.00 +0.001 A ATOM 9 C LIG 1 0.903 -1.871 1.915 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.763 -0.483 1.954 0.00 0.00 +0.035 A ATOM 11 BR LIG 1 -0.699 0.294 2.864 0.00 0.00 -0.049 Br ATOM 12 C LIG 1 1.702 0.330 1.320 0.00 0.00 +0.007 A ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 N LIG 1 7.047 -4.244 -0.325 0.00 0.00 -0.121 N ATOM 14 H LIG 1 7.702 -4.441 -1.091 0.00 0.00 +0.000 HD ATOM 15 H LIG 1 7.309 -4.604 0.600 0.00 0.00 +0.000 HD ENDBRANCH 3 13 BRANCH 2 16 ATOM 16 C LIG 1 5.141 -3.478 1.833 0.00 0.00 +0.343 C ATOM 17 O LIG 1 5.635 -4.552 2.220 0.00 0.00 -0.245 OA BRANCH 16 18 ATOM 18 O LIG 1 4.617 -2.542 2.689 0.00 0.00 -0.445 OA BRANCH 18 19 ATOM 19 C LIG 1 4.652 -2.839 4.089 0.00 0.00 +0.209 C ATOM 20 C LIG 1 4.031 -1.690 4.853 0.00 0.00 +0.051 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 2 16 TORSDOF 5 ENDMDL